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 1qxd_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.045 176.094 -0.082 0.000 1.182 1 V CA 0.000 62.174 62.300 -0.210 0.000 1.235 1 V CB 0.000 31.596 31.823 -0.378 0.000 1.184 2 H N 0.979 120.038 119.070 -0.018 0.000 2.272 2 H HA 0.463 5.019 4.556 0.000 0.000 0.320 2 H C 0.456 175.763 175.328 -0.035 0.000 1.072 2 H CA 0.652 56.687 56.048 -0.022 0.000 1.458 2 H CB -0.117 29.634 29.762 -0.017 0.000 1.456 2 H HN 0.354 nan 8.280 nan 0.000 0.551 3 L N 3.104 124.343 121.223 0.027 0.000 3.086 3 L HA -0.155 4.185 4.340 0.000 0.000 0.560 3 L C 0.647 177.514 176.870 -0.005 0.000 1.001 3 L CA 0.920 55.740 54.840 -0.033 0.000 1.293 3 L CB -1.982 40.020 42.059 -0.095 0.000 1.368 3 L HN 0.767 nan 8.230 nan 0.000 0.663 4 T N 1.400 115.952 114.554 -0.004 0.000 2.701 4 T HA 0.324 4.674 4.350 0.000 0.000 0.303 4 T C -1.201 173.486 174.700 -0.021 0.000 1.030 4 T CA -0.783 61.314 62.100 -0.005 0.000 1.010 4 T CB 0.866 69.731 68.868 -0.005 0.000 1.007 4 T HN 0.412 nan 8.240 nan 0.000 0.532 5 P HA -0.133 nan 4.420 nan 0.000 0.215 5 P C 1.631 178.914 177.300 -0.028 0.000 1.157 5 P CA 1.141 64.228 63.100 -0.021 0.000 0.868 5 P CB -0.013 31.678 31.700 -0.015 0.000 0.788 6 E N 0.105 120.289 120.200 -0.025 0.000 2.274 6 E HA -0.155 4.195 4.350 0.000 0.000 0.194 6 E C 1.686 178.260 176.600 -0.043 0.000 0.996 6 E CA 1.022 57.405 56.400 -0.028 0.000 0.840 6 E CB -0.848 28.838 29.700 -0.022 0.000 0.772 6 E HN 0.428 nan 8.360 nan 0.000 0.491 7 E N 1.462 121.631 120.200 -0.051 0.000 2.016 7 E HA -0.108 4.242 4.350 0.000 0.000 0.190 7 E C 2.106 178.641 176.600 -0.108 0.000 0.985 7 E CA 0.852 57.204 56.400 -0.079 0.000 0.802 7 E CB -0.077 29.577 29.700 -0.077 0.000 0.762 7 E HN 0.120 nan 8.360 nan 0.000 0.448 8 K N 0.814 121.155 120.400 -0.099 0.000 2.113 8 K HA -0.201 4.119 4.320 0.000 0.000 0.208 8 K C 2.368 178.914 176.600 -0.090 0.000 1.047 8 K CA 1.432 57.650 56.287 -0.114 0.000 0.928 8 K CB -0.164 32.283 32.500 -0.087 0.000 0.716 8 K HN -0.056 nan 8.250 nan 0.000 0.446 9 S N -0.338 115.325 115.700 -0.061 0.000 2.370 9 S HA -0.181 4.289 4.470 0.000 0.000 0.226 9 S C 1.878 176.459 174.600 -0.033 0.000 1.033 9 S CA 1.416 59.594 58.200 -0.038 0.000 1.011 9 S CB -0.290 62.894 63.200 -0.027 0.000 0.852 9 S HN 0.495 nan 8.310 nan 0.000 0.457 10 A N 0.610 123.400 122.820 -0.050 0.000 1.873 10 A HA 0.039 4.359 4.320 0.000 0.000 0.215 10 A C 2.334 179.904 177.584 -0.024 0.000 1.186 10 A CA 1.584 53.598 52.037 -0.038 0.000 0.616 10 A CB -1.058 17.908 19.000 -0.057 0.000 0.823 10 A HN 0.419 nan 8.150 nan 0.000 0.442 11 V N -0.105 119.736 119.914 -0.122 0.000 2.231 11 V HA -0.288 3.833 4.120 0.000 0.000 0.248 11 V C 2.785 178.896 176.094 0.028 0.000 1.054 11 V CA 2.672 64.833 62.300 -0.233 0.000 1.015 11 V CB -1.351 30.177 31.823 -0.491 0.000 0.638 11 V HN 0.613 nan 8.190 nan 0.000 0.444 12 T N 0.262 114.810 114.554 -0.009 0.000 2.652 12 T HA -0.236 4.114 4.350 0.000 0.000 0.267 12 T C 2.042 176.813 174.700 0.119 0.000 1.039 12 T CA 1.870 64.008 62.100 0.064 0.000 1.153 12 T CB -0.572 68.302 68.868 0.010 0.000 0.863 12 T HN 0.597 nan 8.240 nan 0.000 0.428 13 A N 0.858 123.718 122.820 0.067 0.000 1.917 13 A HA -0.079 4.241 4.320 0.000 0.000 0.219 13 A C 2.272 179.897 177.584 0.069 0.000 1.182 13 A CA 1.536 53.609 52.037 0.061 0.000 0.633 13 A CB -0.870 18.148 19.000 0.030 0.000 0.819 13 A HN 0.413 nan 8.150 nan 0.000 0.448 14 L N -1.568 119.694 121.223 0.064 0.000 2.027 14 L HA -0.092 4.248 4.340 0.000 0.000 0.206 14 L C 2.335 179.220 176.870 0.026 0.000 1.074 14 L CA 1.621 56.408 54.840 -0.087 0.000 0.745 14 L CB -0.460 41.542 42.059 -0.095 0.000 0.898 14 L HN 0.689 nan 8.230 nan 0.000 0.433 15 W N 0.190 121.520 121.300 0.050 0.000 2.392 15 W HA -0.148 4.512 4.660 0.000 0.000 0.279 15 W C 1.926 178.496 176.519 0.085 0.000 1.225 15 W CA 1.233 58.640 57.345 0.103 0.000 1.233 15 W CB -0.281 29.267 29.460 0.145 0.000 1.122 15 W HN 0.379 nan 8.180 nan 0.000 0.561 16 G N 0.600 109.520 108.800 0.199 0.000 2.432 16 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 16 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 16 G C 1.464 176.391 174.900 0.046 0.000 1.135 16 G CA 0.684 45.849 45.100 0.108 0.000 0.767 16 G HN 0.241 nan 8.290 nan 0.000 0.550 17 K N -0.141 120.310 120.400 0.085 0.000 2.444 17 K HA 0.215 4.535 4.320 0.000 0.000 0.193 17 K C 0.149 176.807 176.600 0.098 0.000 1.024 17 K CA -0.363 56.007 56.287 0.138 0.000 1.077 17 K CB 0.799 33.499 32.500 0.332 0.000 0.833 17 K HN 0.131 nan 8.250 nan 0.000 0.517 18 V N 2.726 122.606 119.914 -0.058 0.000 2.572 18 V HA -0.026 4.094 4.120 0.000 0.000 0.291 18 V C 0.168 176.077 176.094 -0.309 0.000 1.039 18 V CA -0.685 61.458 62.300 -0.263 0.000 1.055 18 V CB 0.618 31.978 31.823 -0.771 0.000 0.969 18 V HN 0.238 nan 8.190 nan 0.000 0.482 19 N N 3.980 122.493 118.700 -0.311 0.000 2.401 19 N HA 0.101 4.841 4.740 0.000 0.000 0.255 19 N C 0.783 176.157 175.510 -0.227 0.000 1.110 19 N CA -0.096 52.807 53.050 -0.244 0.000 0.949 19 N CB 1.501 39.838 38.487 -0.250 0.000 1.110 19 N HN 0.525 nan 8.380 nan 0.000 0.490 20 V N 0.241 120.053 119.914 -0.171 0.000 3.078 20 V HA -0.016 4.104 4.120 0.000 0.000 0.265 20 V C 0.636 176.691 176.094 -0.065 0.000 1.122 20 V CA 1.410 63.643 62.300 -0.113 0.000 1.141 20 V CB -0.283 31.507 31.823 -0.054 0.000 0.735 20 V HN 0.513 nan 8.190 nan 0.000 0.498 21 D N -0.111 120.245 120.400 -0.073 0.000 2.354 21 D HA 0.023 4.663 4.640 0.000 0.000 0.209 21 D C 1.876 178.146 176.300 -0.050 0.000 1.015 21 D CA 0.973 54.945 54.000 -0.047 0.000 0.867 21 D CB 0.714 41.487 40.800 -0.044 0.000 0.933 21 D HN 0.737 nan 8.370 nan 0.000 0.520 22 E N 0.519 120.671 120.200 -0.080 0.000 2.279 22 E HA -0.028 4.322 4.350 0.000 0.000 0.199 22 E C 2.007 178.577 176.600 -0.050 0.000 0.893 22 E CA 0.130 56.490 56.400 -0.067 0.000 0.978 22 E CB 0.460 30.104 29.700 -0.094 0.000 0.964 22 E HN -0.169 nan 8.360 nan 0.000 0.486 23 V N 1.585 121.438 119.914 -0.103 0.000 2.324 23 V HA -0.259 3.861 4.120 0.000 0.000 0.250 23 V C 2.496 178.580 176.094 -0.016 0.000 1.060 23 V CA 2.244 64.506 62.300 -0.064 0.000 1.042 23 V CB -1.061 30.660 31.823 -0.170 0.000 0.650 23 V HN 0.495 nan 8.190 nan 0.000 0.450 24 G N -0.151 108.644 108.800 -0.007 0.000 2.469 24 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 24 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 24 G C 1.570 176.494 174.900 0.041 0.000 1.150 24 G CA 1.032 46.158 45.100 0.044 0.000 0.763 24 G HN 0.621 nan 8.290 nan 0.000 0.561 25 G N -0.309 108.506 108.800 0.026 0.000 2.464 25 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 25 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 25 G C 1.554 176.465 174.900 0.019 0.000 1.138 25 G CA 0.798 45.915 45.100 0.029 0.000 0.793 25 G HN 0.432 nan 8.290 nan 0.000 0.539 26 E N 0.466 120.679 120.200 0.021 0.000 2.072 26 E HA -0.051 4.299 4.350 0.000 0.000 0.191 26 E C 2.870 179.468 176.600 -0.003 0.000 0.985 26 E CA 0.891 57.301 56.400 0.018 0.000 0.801 26 E CB -0.045 29.697 29.700 0.069 0.000 0.750 26 E HN 0.362 nan 8.360 nan 0.000 0.452 27 A N 1.567 124.392 122.820 0.008 0.000 1.854 27 A HA -0.108 4.212 4.320 0.000 0.000 0.214 27 A C 2.207 179.806 177.584 0.025 0.000 1.192 27 A CA 0.696 52.738 52.037 0.009 0.000 0.611 27 A CB -0.744 18.261 19.000 0.008 0.000 0.832 27 A HN 0.280 nan 8.150 nan 0.000 0.442 28 L N -0.296 120.949 121.223 0.037 0.000 2.083 28 L HA -0.140 4.200 4.340 0.000 0.000 0.209 28 L C 2.437 179.286 176.870 -0.035 0.000 1.083 28 L CA 1.839 56.689 54.840 0.017 0.000 0.752 28 L CB -0.992 41.085 42.059 0.029 0.000 0.899 28 L HN 0.475 nan 8.230 nan 0.000 0.433 29 G N -0.214 108.573 108.800 -0.022 0.000 2.459 29 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 29 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 29 G C 1.643 176.510 174.900 -0.054 0.000 1.183 29 G CA 0.601 45.679 45.100 -0.036 0.000 0.776 29 G HN 0.344 nan 8.290 nan 0.000 0.552 30 R N -0.517 119.950 120.500 -0.055 0.000 2.148 30 R HA 0.086 4.426 4.340 0.000 0.000 0.223 30 R C 2.452 178.705 176.300 -0.078 0.000 1.088 30 R CA 0.668 56.717 56.100 -0.085 0.000 0.985 30 R CB -0.416 29.826 30.300 -0.096 0.000 0.880 30 R HN 0.363 nan 8.270 nan 0.000 0.451 31 L N 1.263 122.484 121.223 -0.004 0.000 2.013 31 L HA -0.188 4.152 4.340 0.000 0.000 0.212 31 L C 1.820 178.677 176.870 -0.021 0.000 1.073 31 L CA 1.800 56.686 54.840 0.077 0.000 0.753 31 L CB -0.339 41.776 42.059 0.094 0.000 0.890 31 L HN 0.118 nan 8.230 nan 0.000 0.432 32 L N -1.953 119.231 121.223 -0.065 0.000 2.093 32 L HA -0.140 4.200 4.340 0.000 0.000 0.208 32 L C 2.343 179.144 176.870 -0.115 0.000 1.085 32 L CA 0.754 55.543 54.840 -0.085 0.000 0.755 32 L CB -0.731 41.287 42.059 -0.068 0.000 0.904 32 L HN 0.118 nan 8.230 nan 0.000 0.435 33 V N -0.950 118.889 119.914 -0.125 0.000 2.407 33 V HA -0.147 3.973 4.120 0.000 0.000 0.245 33 V C 2.287 178.253 176.094 -0.213 0.000 1.041 33 V CA 1.157 63.376 62.300 -0.135 0.000 1.040 33 V CB 0.143 31.894 31.823 -0.119 0.000 0.671 33 V HN 0.178 nan 8.190 nan 0.000 0.455 34 V N -1.736 117.977 119.914 -0.336 0.000 2.535 34 V HA -0.042 4.078 4.120 0.000 0.000 0.246 34 V C 0.727 176.340 176.094 -0.802 0.000 1.045 34 V CA 1.077 63.020 62.300 -0.594 0.000 1.058 34 V CB -0.423 30.903 31.823 -0.828 0.000 0.689 34 V HN 0.566 nan 8.190 nan 0.000 0.461 35 Y N 1.009 121.102 120.300 -0.344 0.000 2.915 35 Y HA 0.378 4.928 4.550 0.000 0.000 0.350 35 Y C -1.482 173.898 175.900 -0.867 0.000 1.061 35 Y CA -3.282 54.311 58.100 -0.844 0.000 1.179 35 Y CB 0.238 38.107 38.460 -0.985 0.000 1.180 35 Y HN 0.151 nan 8.280 nan 0.000 0.605 36 P HA -0.219 nan 4.420 nan 0.000 0.220 36 P C 1.084 178.370 177.300 -0.024 0.000 1.144 36 P CA 1.769 64.800 63.100 -0.114 0.000 0.800 36 P CB -0.022 31.694 31.700 0.027 0.000 0.772 37 W N 1.014 122.398 121.300 0.141 0.000 2.595 37 W HA -0.017 4.643 4.660 -0.000 0.000 0.257 37 W C 1.716 178.346 176.519 0.184 0.000 1.267 37 W CA 1.439 58.857 57.345 0.123 0.000 1.300 37 W CB -2.296 27.225 29.460 0.102 0.000 1.120 37 W HN -0.075 nan 8.180 nan 0.000 0.618 38 T N -1.517 112.830 114.554 -0.345 0.000 2.929 38 T HA -0.217 4.133 4.350 0.000 0.000 0.271 38 T C 1.552 176.418 174.700 0.276 0.000 1.085 38 T CA 1.617 63.742 62.100 0.040 0.000 1.125 38 T CB -0.599 68.226 68.868 -0.071 0.000 0.874 38 T HN 0.467 nan 8.240 nan 0.000 0.494 39 Q N 0.469 120.363 119.800 0.157 0.000 2.291 39 Q HA -0.011 4.329 4.340 0.000 0.000 0.206 39 Q C 2.426 178.513 176.000 0.145 0.000 0.976 39 Q CA 0.899 56.817 55.803 0.193 0.000 0.875 39 Q CB -0.253 28.544 28.738 0.099 0.000 0.927 39 Q HN 0.570 nan 8.270 nan 0.000 0.450 40 R N 0.076 120.635 120.500 0.098 0.000 2.159 40 R HA -0.141 4.199 4.340 0.000 0.000 0.237 40 R C 1.080 177.252 176.300 -0.213 0.000 1.131 40 R CA 1.185 57.249 56.100 -0.059 0.000 0.982 40 R CB -0.020 30.212 30.300 -0.113 0.000 0.868 40 R HN 0.182 nan 8.270 nan 0.000 0.453 41 F N -1.462 118.372 119.950 -0.194 0.000 2.789 41 F HA 0.126 4.653 4.527 0.000 0.000 0.300 41 F C 0.263 175.521 175.800 -0.904 0.000 1.132 41 F CA 0.258 57.952 58.000 -0.510 0.000 1.404 41 F CB 0.528 39.121 39.000 -0.678 0.000 1.114 41 F HN -0.061 nan 8.300 nan 0.000 0.584 42 F N -0.556 119.326 119.950 -0.113 0.000 2.835 42 F HA 0.222 4.749 4.527 -0.000 0.000 0.342 42 F C 1.415 177.095 175.800 -0.200 0.000 1.202 42 F CA -0.688 57.057 58.000 -0.425 0.000 1.240 42 F CB -0.336 38.220 39.000 -0.741 0.000 1.005 42 F HN -0.113 nan 8.300 nan 0.000 0.507 43 E N 0.053 120.262 120.200 0.016 0.000 2.160 43 E HA -0.178 4.172 4.350 0.000 0.000 0.195 43 E C 2.030 178.710 176.600 0.133 0.000 0.991 43 E CA 1.639 58.078 56.400 0.066 0.000 0.810 43 E CB -0.180 29.530 29.700 0.017 0.000 0.742 43 E HN 0.431 nan 8.360 nan 0.000 0.466 44 S N 0.027 115.829 115.700 0.170 0.000 2.603 44 S HA -0.020 4.450 4.470 0.000 0.000 0.229 44 S C 1.399 176.250 174.600 0.419 0.000 0.972 44 S CA 0.113 58.460 58.200 0.245 0.000 0.935 44 S CB -0.271 63.067 63.200 0.229 0.000 0.769 44 S HN 0.037 nan 8.310 nan 0.000 0.536 45 F N 2.478 122.492 119.950 0.107 0.000 2.743 45 F HA 0.424 4.951 4.527 -0.000 0.000 0.297 45 F C 1.863 177.698 175.800 0.058 0.000 1.131 45 F CA -0.281 57.773 58.000 0.090 0.000 1.426 45 F CB -0.419 38.649 39.000 0.113 0.000 1.116 45 F HN 0.505 nan 8.300 nan 0.000 0.583 46 G N -0.083 108.856 108.800 0.231 0.000 2.418 46 G HA2 -0.203 3.757 3.960 0.000 0.000 0.206 46 G HA3 -0.203 3.757 3.960 0.000 0.000 0.206 46 G C -1.038 173.930 174.900 0.114 0.000 1.202 46 G CA -0.497 44.682 45.100 0.132 0.000 1.061 46 G HN 0.102 nan 8.290 nan 0.000 0.563 47 D N 0.988 121.436 120.400 0.079 0.000 2.382 47 D HA 0.434 5.074 4.640 0.000 0.000 0.259 47 D C 1.228 177.568 176.300 0.065 0.000 1.224 47 D CA 0.207 54.244 54.000 0.061 0.000 0.894 47 D CB 0.187 41.011 40.800 0.041 0.000 1.127 47 D HN 0.474 nan 8.370 nan 0.000 0.487 48 L N 3.091 124.350 121.223 0.061 0.000 3.267 48 L HA 0.060 4.400 4.340 0.000 0.000 0.289 48 L C 1.933 178.822 176.870 0.031 0.000 1.260 48 L CA -0.138 54.733 54.840 0.051 0.000 1.034 48 L CB 0.128 42.225 42.059 0.064 0.000 1.413 48 L HN 0.383 nan 8.230 nan 0.000 0.594 49 S N -0.756 114.961 115.700 0.028 0.000 2.400 49 S HA -0.099 4.371 4.470 0.000 0.000 0.232 49 S C 1.095 175.701 174.600 0.010 0.000 1.025 49 S CA 1.309 59.521 58.200 0.020 0.000 0.993 49 S CB -0.507 62.704 63.200 0.019 0.000 0.808 49 S HN 0.543 nan 8.310 nan 0.000 0.478 50 T N -3.415 111.142 114.554 0.005 0.000 2.864 50 T HA 0.604 4.955 4.350 0.000 0.000 0.289 50 T C -2.807 171.885 174.700 -0.013 0.000 1.082 50 T CA -1.805 60.292 62.100 -0.005 0.000 1.009 50 T CB 1.427 70.292 68.868 -0.005 0.000 1.234 50 T HN -0.187 nan 8.240 nan 0.000 0.526 51 P HA 0.014 nan 4.420 nan 0.000 0.218 51 P C 0.928 178.212 177.300 -0.026 0.000 1.149 51 P CA 0.828 63.907 63.100 -0.034 0.000 0.817 51 P CB 0.054 31.726 31.700 -0.046 0.000 0.785 52 D N -0.778 119.611 120.400 -0.019 0.000 2.144 52 D HA -0.076 4.564 4.640 0.000 0.000 0.200 52 D C 1.988 178.285 176.300 -0.006 0.000 0.978 52 D CA 1.342 55.334 54.000 -0.013 0.000 0.833 52 D CB -0.467 40.326 40.800 -0.011 0.000 0.961 52 D HN 0.036 nan 8.370 nan 0.000 0.470 53 A N 0.742 123.561 122.820 -0.000 0.000 1.877 53 A HA -0.129 4.192 4.320 0.000 0.000 0.216 53 A C 2.554 180.147 177.584 0.014 0.000 1.186 53 A CA 1.203 53.245 52.037 0.010 0.000 0.620 53 A CB -0.748 18.261 19.000 0.016 0.000 0.822 53 A HN 0.125 nan 8.150 nan 0.000 0.443 54 V N 0.041 119.959 119.914 0.007 0.000 2.261 54 V HA -0.300 3.820 4.120 0.000 0.000 0.246 54 V C 2.703 178.798 176.094 0.002 0.000 1.047 54 V CA 2.122 64.426 62.300 0.007 0.000 1.015 54 V CB -0.725 31.090 31.823 -0.014 0.000 0.642 54 V HN 0.497 nan 8.190 nan 0.000 0.446 55 M N 0.662 120.256 119.600 -0.010 0.000 2.117 55 M HA -0.032 4.448 4.480 0.000 0.000 0.262 55 M C 2.101 178.400 176.300 -0.002 0.000 1.065 55 M CA 1.963 57.256 55.300 -0.011 0.000 1.114 55 M CB -1.725 30.862 32.600 -0.021 0.000 1.361 55 M HN 0.445 nan 8.290 nan 0.000 0.408 56 G N 0.370 109.170 108.800 -0.001 0.000 3.088 56 G HA2 -0.076 3.884 3.960 0.000 0.000 0.212 56 G HA3 -0.076 3.884 3.960 0.000 0.000 0.212 56 G C 0.510 175.412 174.900 0.003 0.000 1.173 56 G CA -0.264 44.836 45.100 -0.000 0.000 0.779 56 G HN 0.409 nan 8.290 nan 0.000 0.540 57 N N 1.080 119.787 118.700 0.012 0.000 2.420 57 N HA 0.133 4.873 4.740 0.000 0.000 0.262 57 N C -1.531 173.978 175.510 -0.002 0.000 1.144 57 N CA -1.488 51.573 53.050 0.017 0.000 0.952 57 N CB 2.010 40.527 38.487 0.051 0.000 1.081 57 N HN -0.138 nan 8.380 nan 0.000 0.480 58 P HA -0.177 nan 4.420 nan 0.000 0.216 58 P C 0.985 178.229 177.300 -0.093 0.000 1.157 58 P CA 1.625 64.696 63.100 -0.047 0.000 0.880 58 P CB 0.350 32.021 31.700 -0.048 0.000 0.791 59 K N -0.715 119.579 120.400 -0.177 0.000 2.148 59 K HA -0.016 4.304 4.320 0.000 0.000 0.204 59 K C 2.028 178.459 176.600 -0.283 0.000 1.050 59 K CA 0.925 56.950 56.287 -0.436 0.000 0.942 59 K CB -1.300 30.654 32.500 -0.910 0.000 0.724 59 K HN 0.134 nan 8.250 nan 0.000 0.446 60 V N 1.922 121.838 119.914 0.004 0.000 2.427 60 V HA -0.203 3.917 4.120 0.000 0.000 0.248 60 V C 2.219 178.367 176.094 0.091 0.000 1.051 60 V CA 1.618 64.011 62.300 0.156 0.000 1.048 60 V CB -0.376 31.509 31.823 0.103 0.000 0.666 60 V HN 0.317 nan 8.190 nan 0.000 0.456 61 K N 0.552 120.971 120.400 0.031 0.000 2.031 61 K HA -0.032 4.288 4.320 0.000 0.000 0.205 61 K C 2.337 178.954 176.600 0.027 0.000 1.049 61 K CA 1.403 57.703 56.287 0.022 0.000 0.939 61 K CB -0.413 32.087 32.500 0.001 0.000 0.717 61 K HN 0.434 nan 8.250 nan 0.000 0.438 62 A N 1.044 123.868 122.820 0.007 0.000 1.930 62 A HA -0.209 4.112 4.320 0.000 0.000 0.217 62 A C 1.964 179.595 177.584 0.078 0.000 1.175 62 A CA 1.720 53.766 52.037 0.015 0.000 0.627 62 A CB -0.647 18.337 19.000 -0.027 0.000 0.815 62 A HN 0.357 nan 8.150 nan 0.000 0.443 63 H N -0.539 118.544 119.070 0.023 0.000 2.363 63 H HA 0.070 4.626 4.556 0.000 0.000 0.301 63 H C 2.165 177.582 175.328 0.149 0.000 1.074 63 H CA 1.622 57.754 56.048 0.140 0.000 1.354 63 H CB -0.546 29.416 29.762 0.334 0.000 1.397 63 H HN 0.319 nan 8.280 nan 0.000 0.516 64 G N 0.297 109.157 108.800 0.099 0.000 2.450 64 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 64 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 64 G C 1.726 176.644 174.900 0.029 0.000 1.130 64 G CA 0.964 46.091 45.100 0.045 0.000 0.760 64 G HN 0.448 nan 8.290 nan 0.000 0.557 65 K N 0.602 121.017 120.400 0.025 0.000 2.097 65 K HA -0.026 4.294 4.320 0.000 0.000 0.206 65 K C 2.402 179.027 176.600 0.041 0.000 1.049 65 K CA 1.268 57.575 56.287 0.032 0.000 0.933 65 K CB -0.122 32.392 32.500 0.022 0.000 0.717 65 K HN 0.251 nan 8.250 nan 0.000 0.442 66 K N -0.039 120.356 120.400 -0.008 0.000 2.057 66 K HA -0.077 4.243 4.320 0.000 0.000 0.206 66 K C 1.974 178.589 176.600 0.025 0.000 1.050 66 K CA 1.414 57.694 56.287 -0.011 0.000 0.935 66 K CB -0.080 32.377 32.500 -0.072 0.000 0.715 66 K HN -0.037 nan 8.250 nan 0.000 0.439 67 V N 2.391 122.296 119.914 -0.016 0.000 2.332 67 V HA -0.253 3.867 4.120 0.000 0.000 0.248 67 V C 2.240 178.542 176.094 0.347 0.000 1.055 67 V CA 1.440 63.824 62.300 0.139 0.000 1.038 67 V CB -0.486 31.432 31.823 0.157 0.000 0.651 67 V HN 0.385 nan 8.190 nan 0.000 0.450 68 L N 0.790 122.190 121.223 0.295 0.000 2.131 68 L HA -0.100 4.240 4.340 0.000 0.000 0.210 68 L C 2.329 179.454 176.870 0.426 0.000 1.092 68 L CA 2.278 57.354 54.840 0.393 0.000 0.759 68 L CB -1.288 40.894 42.059 0.205 0.000 0.903 68 L HN 0.455 nan 8.230 nan 0.000 0.435 69 G N -1.135 107.821 108.800 0.260 0.000 2.421 69 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 69 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 69 G C 1.666 176.671 174.900 0.175 0.000 1.143 69 G CA 0.654 45.878 45.100 0.206 0.000 0.784 69 G HN 0.535 nan 8.290 nan 0.000 0.541 70 A N 0.336 123.254 122.820 0.163 0.000 1.930 70 A HA 0.186 4.506 4.320 0.000 0.000 0.217 70 A C 2.097 179.758 177.584 0.128 0.000 1.175 70 A CA 0.990 53.068 52.037 0.068 0.000 0.627 70 A CB -0.464 18.616 19.000 0.134 0.000 0.815 70 A HN 0.270 nan 8.150 nan 0.000 0.443 71 F N 0.868 120.969 119.950 0.252 0.000 2.146 71 F HA -0.131 4.396 4.527 0.000 0.000 0.298 71 F C 2.808 178.599 175.800 -0.015 0.000 1.096 71 F CA 1.709 59.817 58.000 0.181 0.000 1.275 71 F CB -0.339 38.785 39.000 0.207 0.000 1.008 71 F HN 0.152 nan 8.300 nan 0.000 0.480 72 S N -0.155 115.730 115.700 0.308 0.000 2.370 72 S HA -0.206 4.264 4.470 0.000 0.000 0.226 72 S C 1.618 176.225 174.600 0.011 0.000 1.033 72 S CA 1.519 59.825 58.200 0.178 0.000 1.011 72 S CB -0.427 63.027 63.200 0.423 0.000 0.852 72 S HN 0.352 nan 8.310 nan 0.000 0.457 73 D N 1.377 121.788 120.400 0.018 0.000 2.104 73 D HA -0.063 4.577 4.640 0.000 0.000 0.194 73 D C 2.211 178.478 176.300 -0.056 0.000 0.994 73 D CA 1.347 55.323 54.000 -0.040 0.000 0.830 73 D CB -0.965 39.747 40.800 -0.146 0.000 0.959 73 D HN 0.456 nan 8.370 nan 0.000 0.452 74 G N 0.988 109.756 108.800 -0.053 0.000 2.491 74 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 74 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 74 G C 1.525 176.398 174.900 -0.046 0.000 1.180 74 G CA 0.464 45.599 45.100 0.059 0.000 0.774 74 G HN 0.170 nan 8.290 nan 0.000 0.562 75 L N 1.296 122.424 121.223 -0.157 0.000 2.129 75 L HA 0.006 4.346 4.340 0.000 0.000 0.212 75 L C 3.083 179.816 176.870 -0.227 0.000 1.087 75 L CA 1.482 56.167 54.840 -0.257 0.000 0.757 75 L CB -0.875 40.898 42.059 -0.478 0.000 0.896 75 L HN 0.327 nan 8.230 nan 0.000 0.434 76 A N -2.606 120.054 122.820 -0.266 0.000 2.218 76 A HA -0.021 4.300 4.320 0.000 0.000 0.209 76 A C 0.813 177.971 177.584 -0.710 0.000 1.168 76 A CA 0.472 52.240 52.037 -0.448 0.000 0.804 76 A CB -0.368 18.331 19.000 -0.501 0.000 0.834 76 A HN 0.519 nan 8.150 nan 0.000 0.482 77 H N -0.728 118.294 119.070 -0.081 0.000 2.779 77 H HA 0.253 4.809 4.556 0.000 0.000 0.230 77 H C 0.677 175.973 175.328 -0.055 0.000 1.365 77 H CA -0.367 55.639 56.048 -0.070 0.000 1.086 77 H CB -0.160 29.549 29.762 -0.089 0.000 2.038 77 H HN 0.279 nan 8.280 nan 0.000 0.558 78 L N 0.725 121.943 121.223 -0.009 0.000 2.263 78 L HA -0.189 4.151 4.340 0.000 0.000 0.216 78 L C 2.036 178.909 176.870 0.005 0.000 1.111 78 L CA 1.651 56.479 54.840 -0.019 0.000 0.773 78 L CB -0.047 41.969 42.059 -0.072 0.000 0.906 78 L HN 0.341 nan 8.230 nan 0.000 0.439 79 D N -1.790 118.622 120.400 0.020 0.000 2.328 79 D HA -0.099 4.541 4.640 0.000 0.000 0.226 79 D C 0.511 176.828 176.300 0.028 0.000 1.066 79 D CA 0.217 54.231 54.000 0.024 0.000 0.861 79 D CB -0.093 40.719 40.800 0.020 0.000 0.912 79 D HN 0.242 nan 8.370 nan 0.000 0.521 80 N N -0.170 118.553 118.700 0.038 0.000 2.605 80 N HA 0.063 4.803 4.740 0.000 0.000 0.265 80 N C 0.383 175.902 175.510 0.016 0.000 1.625 80 N CA -0.198 52.858 53.050 0.010 0.000 0.862 80 N CB 0.014 38.486 38.487 -0.024 0.000 1.415 80 N HN -0.156 nan 8.380 nan 0.000 0.513 81 L N 0.856 122.115 121.223 0.060 0.000 2.046 81 L HA 0.003 4.343 4.340 0.000 0.000 0.208 81 L C 1.946 178.917 176.870 0.168 0.000 1.077 81 L CA 1.755 56.688 54.840 0.154 0.000 0.747 81 L CB -0.375 41.764 42.059 0.134 0.000 0.896 81 L HN 0.332 nan 8.230 nan 0.000 0.432 82 K N -1.086 119.343 120.400 0.049 0.000 2.057 82 K HA -0.123 4.197 4.320 0.000 0.000 0.207 82 K C 2.076 178.618 176.600 -0.096 0.000 1.049 82 K CA 1.257 57.521 56.287 -0.038 0.000 0.931 82 K CB -0.672 31.738 32.500 -0.149 0.000 0.714 82 K HN 0.449 nan 8.250 nan 0.000 0.440 83 G N 0.699 109.435 108.800 -0.108 0.000 2.433 83 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 83 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 83 G C 1.496 176.293 174.900 -0.171 0.000 1.186 83 G CA 1.330 46.345 45.100 -0.142 0.000 0.779 83 G HN 0.198 nan 8.290 nan 0.000 0.543 84 T N 1.078 115.512 114.554 -0.200 0.000 2.653 84 T HA -0.151 4.199 4.350 0.000 0.000 0.268 84 T C 1.755 176.175 174.700 -0.466 0.000 1.035 84 T CA 1.297 63.184 62.100 -0.355 0.000 1.154 84 T CB -0.329 68.313 68.868 -0.376 0.000 0.862 84 T HN 0.227 nan 8.240 nan 0.000 0.441 85 F N 0.756 120.612 119.950 -0.156 0.000 2.732 85 F HA 0.485 5.012 4.527 0.000 0.000 0.303 85 F C 2.022 177.729 175.800 -0.155 0.000 1.110 85 F CA -0.480 57.417 58.000 -0.172 0.000 1.355 85 F CB -0.586 38.279 39.000 -0.226 0.000 1.081 85 F HN 0.093 nan 8.300 nan 0.000 0.565 86 A N 0.081 122.874 122.820 -0.046 0.000 1.884 86 A HA -0.252 4.068 4.320 0.000 0.000 0.219 86 A C 2.381 179.943 177.584 -0.038 0.000 1.197 86 A CA 2.687 54.687 52.037 -0.062 0.000 0.637 86 A CB -1.230 17.712 19.000 -0.098 0.000 0.827 86 A HN 0.308 nan 8.150 nan 0.000 0.450 87 T N 0.425 114.950 114.554 -0.048 0.000 2.652 87 T HA -0.139 4.211 4.350 0.000 0.000 0.267 87 T C 1.811 176.519 174.700 0.012 0.000 1.039 87 T CA 1.649 63.732 62.100 -0.028 0.000 1.153 87 T CB -0.474 68.370 68.868 -0.040 0.000 0.863 87 T HN 0.382 nan 8.240 nan 0.000 0.428 88 L N 0.777 122.030 121.223 0.051 0.000 2.127 88 L HA -0.112 4.228 4.340 0.000 0.000 0.211 88 L C 2.838 179.811 176.870 0.172 0.000 1.089 88 L CA 1.066 56.006 54.840 0.167 0.000 0.757 88 L CB -0.623 41.558 42.059 0.204 0.000 0.899 88 L HN 0.282 nan 8.230 nan 0.000 0.434 89 S N -0.539 115.175 115.700 0.022 0.000 2.382 89 S HA -0.213 4.257 4.470 0.000 0.000 0.228 89 S C 2.028 176.595 174.600 -0.056 0.000 1.027 89 S CA 1.282 59.446 58.200 -0.059 0.000 0.991 89 S CB -0.135 63.027 63.200 -0.063 0.000 0.823 89 S HN 0.384 nan 8.310 nan 0.000 0.469 90 E N 0.706 120.882 120.200 -0.040 0.000 2.072 90 E HA -0.111 4.239 4.350 0.000 0.000 0.191 90 E C 2.118 178.673 176.600 -0.075 0.000 0.985 90 E CA 0.999 57.358 56.400 -0.067 0.000 0.801 90 E CB -0.424 29.249 29.700 -0.045 0.000 0.750 90 E HN 0.510 nan 8.360 nan 0.000 0.452 91 L N 0.704 121.905 121.223 -0.038 0.000 2.017 91 L HA -0.151 4.189 4.340 0.000 0.000 0.208 91 L C 1.998 178.789 176.870 -0.131 0.000 1.073 91 L CA 2.102 56.886 54.840 -0.092 0.000 0.745 91 L CB -0.796 41.196 42.059 -0.112 0.000 0.894 91 L HN 0.127 nan 8.230 nan 0.000 0.432 92 H N -2.217 116.830 119.070 -0.038 0.000 2.470 92 H HA 0.022 4.578 4.556 0.000 0.000 0.289 92 H C 2.159 177.519 175.328 0.052 0.000 1.033 92 H CA 1.517 57.598 56.048 0.055 0.000 1.331 92 H CB -0.179 29.681 29.762 0.164 0.000 1.414 92 H HN 0.385 nan 8.280 nan 0.000 0.545 93 C N -0.323 118.959 119.300 -0.029 0.000 2.541 93 C HA 0.019 4.479 4.460 0.000 0.000 0.284 93 C C 2.079 176.830 174.990 -0.399 0.000 1.341 93 C CA 0.330 59.105 59.018 -0.404 0.000 1.732 93 C CB 0.170 27.359 27.740 -0.919 0.000 2.126 93 C HN 0.605 nan 8.230 nan 0.000 0.505 94 D N 0.760 120.956 120.400 -0.340 0.000 2.216 94 D HA -0.026 4.614 4.640 0.000 0.000 0.208 94 D C 2.010 178.007 176.300 -0.505 0.000 0.960 94 D CA 0.877 54.670 54.000 -0.345 0.000 0.861 94 D CB -0.114 40.597 40.800 -0.148 0.000 0.985 94 D HN 0.402 nan 8.370 nan 0.000 0.493 95 K N 0.893 121.094 120.400 -0.332 0.000 2.017 95 K HA 0.124 4.444 4.320 0.000 0.000 0.207 95 K C 2.386 178.869 176.600 -0.195 0.000 1.035 95 K CA 0.317 56.479 56.287 -0.208 0.000 0.947 95 K CB -0.760 31.676 32.500 -0.107 0.000 0.749 95 K HN 0.132 nan 8.250 nan 0.000 0.443 96 L N 0.571 121.728 121.223 -0.110 0.000 2.313 96 L HA 0.014 4.354 4.340 0.000 0.000 0.214 96 L C -0.042 177.022 176.870 0.323 0.000 1.119 96 L CA 0.352 55.264 54.840 0.121 0.000 0.809 96 L CB -0.720 41.355 42.059 0.026 0.000 0.933 96 L HN 0.373 nan 8.230 nan 0.000 0.449 97 H N -0.837 118.382 119.070 0.248 0.000 2.692 97 H HA -0.109 4.447 4.556 0.000 0.000 0.316 97 H C -0.159 175.385 175.328 0.360 0.000 1.176 97 H CA 0.130 56.370 56.048 0.320 0.000 1.142 97 H CB -1.927 27.983 29.762 0.247 0.000 1.475 97 H HN 0.073 nan 8.280 nan 0.000 0.423 98 V N 1.313 121.405 119.914 0.297 0.000 2.470 98 V HA -0.026 4.094 4.120 0.000 0.000 0.276 98 V C 1.127 177.180 176.094 -0.068 0.000 1.040 98 V CA -0.060 62.246 62.300 0.011 0.000 1.008 98 V CB 1.153 32.859 31.823 -0.196 0.000 0.990 98 V HN 0.381 nan 8.190 nan 0.000 0.477 99 D N 8.253 128.598 120.400 -0.093 0.000 2.487 99 D HA 0.061 4.701 4.640 0.000 0.000 0.243 99 D C -0.929 175.056 176.300 -0.525 0.000 1.154 99 D CA -0.983 52.857 54.000 -0.267 0.000 0.876 99 D CB 1.196 41.902 40.800 -0.155 0.000 1.161 99 D HN 0.310 nan 8.370 nan 0.000 0.478 100 P HA -0.245 nan 4.420 nan 0.000 0.218 100 P C 0.995 178.104 177.300 -0.319 0.000 1.146 100 P CA 1.013 63.790 63.100 -0.538 0.000 0.820 100 P CB 0.280 31.937 31.700 -0.072 0.000 0.778 101 E N 0.801 120.869 120.200 -0.221 0.000 2.118 101 E HA -0.182 4.168 4.350 0.000 0.000 0.195 101 E C 1.831 178.382 176.600 -0.081 0.000 0.992 101 E CA 1.428 57.766 56.400 -0.104 0.000 0.804 101 E CB -0.872 28.776 29.700 -0.087 0.000 0.741 101 E HN 0.192 nan 8.360 nan 0.000 0.458 102 N N -0.356 118.267 118.700 -0.127 0.000 2.244 102 N HA -0.117 4.623 4.740 0.000 0.000 0.183 102 N C 1.419 176.954 175.510 0.042 0.000 1.016 102 N CA 0.878 53.902 53.050 -0.042 0.000 0.866 102 N CB -0.308 38.185 38.487 0.010 0.000 0.980 102 N HN 0.219 nan 8.380 nan 0.000 0.430 103 F N 1.938 121.896 119.950 0.013 0.000 2.161 103 F HA -0.047 4.480 4.527 0.000 0.000 0.300 103 F C 2.375 178.182 175.800 0.011 0.000 1.089 103 F CA 0.692 58.681 58.000 -0.017 0.000 1.282 103 F CB -0.642 38.324 39.000 -0.056 0.000 1.010 103 F HN -0.005 nan 8.300 nan 0.000 0.485 104 R N -0.059 120.551 120.500 0.183 0.000 2.090 104 R HA -0.064 4.276 4.340 0.000 0.000 0.228 104 R C 2.235 178.582 176.300 0.078 0.000 1.110 104 R CA 1.009 57.180 56.100 0.118 0.000 0.973 104 R CB -0.608 29.736 30.300 0.074 0.000 0.869 104 R HN 0.305 nan 8.270 nan 0.000 0.440 105 L N 0.387 121.614 121.223 0.007 0.000 2.056 105 L HA -0.176 4.164 4.340 0.000 0.000 0.207 105 L C 2.359 179.265 176.870 0.060 0.000 1.078 105 L CA 0.610 55.401 54.840 -0.081 0.000 0.749 105 L CB -0.430 41.370 42.059 -0.431 0.000 0.901 105 L HN 0.161 nan 8.230 nan 0.000 0.433 106 L N 0.462 121.754 121.223 0.114 0.000 1.994 106 L HA -0.092 4.248 4.340 0.000 0.000 0.208 106 L C 2.426 179.397 176.870 0.169 0.000 1.071 106 L CA 2.242 57.184 54.840 0.170 0.000 0.745 106 L CB -1.352 40.847 42.059 0.232 0.000 0.892 106 L HN 0.163 nan 8.230 nan 0.000 0.431 107 G N -0.928 108.002 108.800 0.217 0.000 2.469 107 G HA2 -0.365 3.595 3.960 0.000 0.000 0.219 107 G HA3 -0.365 3.595 3.960 0.000 0.000 0.219 107 G C 1.476 176.443 174.900 0.112 0.000 1.150 107 G CA 1.234 46.461 45.100 0.211 0.000 0.763 107 G HN 0.603 nan 8.290 nan 0.000 0.561 108 N N -0.140 118.629 118.700 0.114 0.000 2.171 108 N HA -0.076 4.664 4.740 0.000 0.000 0.184 108 N C 2.382 177.938 175.510 0.077 0.000 1.021 108 N CA 1.147 54.258 53.050 0.101 0.000 0.854 108 N CB -0.080 38.474 38.487 0.111 0.000 0.994 108 N HN 0.284 nan 8.380 nan 0.000 0.426 109 V N 0.379 120.351 119.914 0.096 0.000 2.759 109 V HA -0.072 4.048 4.120 0.000 0.000 0.256 109 V C 1.789 177.877 176.094 -0.011 0.000 1.080 109 V CA 1.044 63.379 62.300 0.057 0.000 1.101 109 V CB -0.616 31.264 31.823 0.096 0.000 0.698 109 V HN 0.305 nan 8.190 nan 0.000 0.477 110 L N -0.095 121.116 121.223 -0.020 0.000 1.994 110 L HA -0.115 4.226 4.340 0.000 0.000 0.208 110 L C 2.636 179.436 176.870 -0.117 0.000 1.071 110 L CA 2.416 57.199 54.840 -0.096 0.000 0.745 110 L CB -0.291 41.633 42.059 -0.225 0.000 0.892 110 L HN 0.308 nan 8.230 nan 0.000 0.431 111 V N -0.389 119.477 119.914 -0.079 0.000 2.324 111 V HA -0.394 3.726 4.120 0.000 0.000 0.250 111 V C 2.664 178.606 176.094 -0.253 0.000 1.060 111 V CA 2.078 64.310 62.300 -0.114 0.000 1.042 111 V CB -0.844 31.027 31.823 0.079 0.000 0.650 111 V HN 0.633 nan 8.190 nan 0.000 0.450 112 C N -0.862 118.359 119.300 -0.132 0.000 2.432 112 C HA -0.106 4.354 4.460 0.000 0.000 0.277 112 C C 2.749 177.626 174.990 -0.188 0.000 1.249 112 C CA 0.882 59.815 59.018 -0.143 0.000 1.725 112 C CB -0.842 26.848 27.740 -0.084 0.000 2.028 112 C HN 0.450 nan 8.230 nan 0.000 0.477 113 V N 0.939 120.761 119.914 -0.153 0.000 2.255 113 V HA -0.250 3.870 4.120 0.000 0.000 0.247 113 V C 2.391 178.421 176.094 -0.107 0.000 1.051 113 V CA 1.962 64.192 62.300 -0.118 0.000 1.018 113 V CB -0.693 31.103 31.823 -0.045 0.000 0.641 113 V HN 0.551 nan 8.190 nan 0.000 0.445 114 L N -0.136 120.979 121.223 -0.181 0.000 2.043 114 L HA -0.239 4.102 4.340 0.000 0.000 0.212 114 L C 2.698 179.347 176.870 -0.369 0.000 1.075 114 L CA 1.717 56.444 54.840 -0.189 0.000 0.752 114 L CB -0.772 41.005 42.059 -0.469 0.000 0.891 114 L HN 0.410 nan 8.230 nan 0.000 0.432 115 A N -1.204 121.163 122.820 -0.756 0.000 1.877 115 A HA -0.278 4.042 4.320 0.000 0.000 0.216 115 A C 2.241 179.735 177.584 -0.149 0.000 1.186 115 A CA 1.612 53.309 52.037 -0.566 0.000 0.620 115 A CB -0.967 17.784 19.000 -0.415 0.000 0.822 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 H N -1.880 117.023 119.070 -0.280 0.000 2.421 116 H HA -0.156 4.400 4.556 0.000 0.000 0.298 116 H C 1.890 177.014 175.328 -0.340 0.000 1.087 116 H CA 1.610 57.482 56.048 -0.295 0.000 1.330 116 H CB 0.033 29.567 29.762 -0.380 0.000 1.388 116 H HN 0.606 nan 8.280 nan 0.000 0.526 117 H N -0.722 118.189 119.070 -0.265 0.000 2.355 117 H HA -0.053 4.503 4.556 0.000 0.000 0.303 117 H C 1.854 176.844 175.328 -0.563 0.000 1.061 117 H CA 0.917 56.668 56.048 -0.496 0.000 1.368 117 H CB -0.385 29.003 29.762 -0.624 0.000 1.412 117 H HN 0.338 nan 8.280 nan 0.000 0.523 118 F N 0.690 120.653 119.950 0.022 0.000 2.710 118 F HA 0.118 4.645 4.527 0.000 0.000 0.298 118 F C 2.061 177.899 175.800 0.062 0.000 1.137 118 F CA 0.577 58.612 58.000 0.058 0.000 1.444 118 F CB -0.329 38.758 39.000 0.145 0.000 1.111 118 F HN 0.268 nan 8.300 nan 0.000 0.580 119 G N 1.102 109.981 108.800 0.133 0.000 2.690 119 G HA2 -0.467 3.493 3.960 0.000 0.000 0.334 119 G HA3 -0.467 3.493 3.960 0.000 0.000 0.334 119 G C 1.392 176.396 174.900 0.173 0.000 1.250 119 G CA 0.964 46.127 45.100 0.105 0.000 0.994 119 G HN 0.320 nan 8.290 nan 0.000 0.549 120 K N 0.898 121.373 120.400 0.124 0.000 2.211 120 K HA -0.034 4.287 4.320 0.000 0.000 0.204 120 K C 2.454 179.140 176.600 0.144 0.000 1.047 120 K CA 1.588 57.945 56.287 0.116 0.000 0.935 120 K CB -0.160 32.386 32.500 0.076 0.000 0.728 120 K HN 0.640 nan 8.250 nan 0.000 0.452 121 E N -0.140 120.174 120.200 0.192 0.000 2.204 121 E HA -0.135 4.215 4.350 0.000 0.000 0.194 121 E C 0.122 176.846 176.600 0.207 0.000 0.989 121 E CA 0.398 56.915 56.400 0.196 0.000 0.824 121 E CB 0.026 29.890 29.700 0.273 0.000 0.756 121 E HN 0.151 nan 8.360 nan 0.000 0.477 122 F N 2.789 122.812 119.950 0.122 0.000 2.640 122 F HA 0.025 4.552 4.527 0.000 0.000 0.354 122 F C 0.594 176.435 175.800 0.069 0.000 1.213 122 F CA -0.379 57.671 58.000 0.084 0.000 1.314 122 F CB -0.404 38.660 39.000 0.108 0.000 1.679 122 F HN -0.211 nan 8.300 nan 0.000 0.622 123 T N 1.172 115.687 114.554 -0.065 0.000 2.795 123 T HA 0.090 4.440 4.350 0.000 0.000 0.314 123 T C -1.578 173.049 174.700 -0.121 0.000 1.069 123 T CA -1.231 60.836 62.100 -0.055 0.000 1.071 123 T CB 0.970 69.809 68.868 -0.047 0.000 0.988 123 T HN 0.171 nan 8.240 nan 0.000 0.543 124 P HA 0.002 nan 4.420 nan 0.000 0.216 124 P C -1.503 175.757 177.300 -0.067 0.000 1.150 124 P CA 1.074 64.156 63.100 -0.030 0.000 0.837 124 P CB -0.945 30.759 31.700 0.007 0.000 0.786 125 P HA -0.085 nan 4.420 nan 0.000 0.217 125 P C 1.605 178.836 177.300 -0.115 0.000 1.151 125 P CA 0.978 64.037 63.100 -0.068 0.000 0.828 125 P CB -0.341 31.329 31.700 -0.051 0.000 0.788 126 V N 0.093 119.894 119.914 -0.188 0.000 2.261 126 V HA -0.287 3.833 4.120 0.000 0.000 0.246 126 V C 2.709 178.595 176.094 -0.348 0.000 1.047 126 V CA 2.027 64.167 62.300 -0.266 0.000 1.015 126 V CB -1.263 30.337 31.823 -0.372 0.000 0.642 126 V HN 0.180 nan 8.190 nan 0.000 0.446 127 Q N 0.017 119.478 119.800 -0.565 0.000 2.077 127 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 127 Q C 2.236 178.239 176.000 0.006 0.000 0.989 127 Q CA 2.335 57.953 55.803 -0.307 0.000 0.853 127 Q CB -0.356 28.362 28.738 -0.033 0.000 0.907 127 Q HN 0.622 nan 8.270 nan 0.000 0.418 128 A N 0.829 123.633 122.820 -0.026 0.000 1.917 128 A HA -0.216 4.104 4.320 0.000 0.000 0.219 128 A C 2.307 179.892 177.584 0.001 0.000 1.182 128 A CA 2.083 54.126 52.037 0.010 0.000 0.633 128 A CB -1.132 17.865 19.000 -0.005 0.000 0.819 128 A HN 0.620 nan 8.150 nan 0.000 0.448 129 A N -1.801 120.991 122.820 -0.046 0.000 1.877 129 A HA -0.070 4.250 4.320 0.000 0.000 0.216 129 A C 2.094 179.597 177.584 -0.135 0.000 1.186 129 A CA 1.552 53.522 52.037 -0.112 0.000 0.620 129 A CB -0.795 18.097 19.000 -0.179 0.000 0.822 129 A HN 0.572 nan 8.150 nan 0.000 0.443 130 Y N 0.298 120.583 120.300 -0.026 0.000 2.274 130 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 130 Y C 2.777 178.715 175.900 0.064 0.000 1.145 130 Y CA 1.648 59.778 58.100 0.050 0.000 1.203 130 Y CB -0.016 38.554 38.460 0.185 0.000 0.984 130 Y HN 0.327 nan 8.280 nan 0.000 0.533 131 Q N 0.345 120.256 119.800 0.185 0.000 2.119 131 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 131 Q C 2.053 178.090 176.000 0.061 0.000 0.972 131 Q CA 1.064 56.949 55.803 0.135 0.000 0.847 131 Q CB -0.183 28.623 28.738 0.113 0.000 0.903 131 Q HN 0.445 nan 8.270 nan 0.000 0.433 132 K N 0.263 120.660 120.400 -0.006 0.000 2.009 132 K HA -0.096 4.224 4.320 0.000 0.000 0.210 132 K C 2.265 178.800 176.600 -0.108 0.000 1.049 132 K CA 1.063 57.286 56.287 -0.107 0.000 0.929 132 K CB -0.643 31.738 32.500 -0.198 0.000 0.714 132 K HN 0.075 nan 8.250 nan 0.000 0.440 133 V N 1.327 121.191 119.914 -0.083 0.000 2.237 133 V HA -0.193 3.927 4.120 0.000 0.000 0.245 133 V C 2.506 178.627 176.094 0.046 0.000 1.046 133 V CA 1.462 63.730 62.300 -0.052 0.000 1.007 133 V CB -0.467 31.310 31.823 -0.078 0.000 0.638 133 V HN 0.019 nan 8.190 nan 0.000 0.445 134 V N 0.008 120.005 119.914 0.139 0.000 2.688 134 V HA -0.231 3.889 4.120 0.000 0.000 0.256 134 V C 2.453 178.611 176.094 0.106 0.000 1.084 134 V CA 1.844 64.270 62.300 0.211 0.000 1.103 134 V CB -0.597 31.362 31.823 0.227 0.000 0.688 134 V HN 0.566 nan 8.190 nan 0.000 0.480 135 A N -0.378 122.475 122.820 0.055 0.000 1.943 135 A HA 0.149 4.469 4.320 0.000 0.000 0.213 135 A C 2.341 179.924 177.584 -0.000 0.000 1.181 135 A CA 1.260 53.320 52.037 0.037 0.000 0.653 135 A CB -0.810 18.211 19.000 0.034 0.000 0.833 135 A HN 0.479 nan 8.150 nan 0.000 0.451 136 G N -0.012 108.766 108.800 -0.037 0.000 2.453 136 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 136 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 136 G C 1.529 176.358 174.900 -0.117 0.000 1.201 136 G CA 1.346 46.414 45.100 -0.053 0.000 0.784 136 G HN 0.256 nan 8.290 nan 0.000 0.545 137 V N 1.863 121.655 119.914 -0.205 0.000 2.250 137 V HA -0.266 3.854 4.120 0.000 0.000 0.250 137 V C 3.384 179.136 176.094 -0.569 0.000 1.060 137 V CA 2.467 64.428 62.300 -0.564 0.000 1.030 137 V CB -1.115 30.347 31.823 -0.602 0.000 0.643 137 V HN 0.511 nan 8.190 nan 0.000 0.445 138 A N 0.021 122.683 122.820 -0.264 0.000 1.883 138 A HA -0.307 4.013 4.320 0.000 0.000 0.217 138 A C 2.229 179.783 177.584 -0.051 0.000 1.186 138 A CA 2.189 54.150 52.037 -0.128 0.000 0.624 138 A CB -0.902 18.143 19.000 0.075 0.000 0.822 138 A HN 0.674 nan 8.150 nan 0.000 0.444 139 N N 0.320 119.022 118.700 0.003 0.000 2.166 139 N HA -0.140 4.600 4.740 0.000 0.000 0.186 139 N C 1.911 177.458 175.510 0.061 0.000 1.019 139 N CA 1.456 54.575 53.050 0.115 0.000 0.856 139 N CB -0.221 38.340 38.487 0.123 0.000 0.993 139 N HN 0.376 nan 8.380 nan 0.000 0.426 140 A N 1.255 124.026 122.820 -0.081 0.000 1.877 140 A HA -0.065 4.255 4.320 0.000 0.000 0.216 140 A C 2.246 179.726 177.584 -0.174 0.000 1.186 140 A CA 0.796 52.783 52.037 -0.083 0.000 0.620 140 A CB -0.718 18.205 19.000 -0.128 0.000 0.822 140 A HN 0.294 nan 8.150 nan 0.000 0.443 141 L N -0.747 120.198 121.223 -0.464 0.000 2.191 141 L HA -0.090 4.250 4.340 0.000 0.000 0.212 141 L C 2.571 179.196 176.870 -0.408 0.000 1.103 141 L CA 1.465 55.897 54.840 -0.680 0.000 0.769 141 L CB -0.214 40.965 42.059 -1.466 0.000 0.908 141 L HN 0.395 nan 8.230 nan 0.000 0.438 142 A N -2.663 120.110 122.820 -0.078 0.000 2.308 142 A HA -0.065 4.255 4.320 0.000 0.000 0.217 142 A C 2.014 179.417 177.584 -0.302 0.000 1.216 142 A CA -0.045 52.093 52.037 0.169 0.000 0.864 142 A CB -0.802 18.431 19.000 0.388 0.000 0.902 142 A HN 0.436 nan 8.150 nan 0.000 0.499 143 H N 1.155 120.049 119.070 -0.293 0.000 2.357 143 H HA -0.131 4.425 4.556 0.000 0.000 0.296 143 H C 1.011 176.176 175.328 -0.272 0.000 1.108 143 H CA 1.742 57.621 56.048 -0.281 0.000 1.273 143 H CB 0.184 29.895 29.762 -0.085 0.000 1.367 143 H HN 0.228 nan 8.280 nan 0.000 0.498 144 K N 0.368 120.662 120.400 -0.178 0.000 2.515 144 K HA -0.120 4.200 4.320 0.000 0.000 0.196 144 K C 1.142 177.603 176.600 -0.232 0.000 1.038 144 K CA 0.509 56.683 56.287 -0.187 0.000 0.967 144 K CB -0.224 32.141 32.500 -0.225 0.000 0.780 144 K HN 0.472 nan 8.250 nan 0.000 0.483 145 Y N -0.506 119.665 120.300 -0.214 0.000 2.457 145 Y HA 0.068 4.618 4.550 0.000 0.000 0.263 145 Y C 0.854 176.765 175.900 0.019 0.000 1.164 145 Y CA -0.295 57.751 58.100 -0.092 0.000 1.274 145 Y CB 0.127 38.556 38.460 -0.051 0.000 1.097 145 Y HN 0.031 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.072 119.070 0.004 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 146 H CB 0.000 29.642 29.762 -0.200 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496