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 1hba_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPRTQR 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 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 H N 1.555 120.597 119.070 -0.046 0.000 2.595 2 H HA 0.532 5.081 4.556 -0.011 0.000 0.264 2 H C -0.917 174.383 175.328 -0.045 0.000 1.503 2 H CA -0.180 55.844 56.048 -0.039 0.000 1.142 2 H CB -0.211 29.534 29.762 -0.029 0.000 1.554 2 H HN 0.265 nan 8.280 nan 0.000 0.501 3 L N 1.708 122.828 121.223 -0.172 0.000 2.305 3 L HA 0.127 4.461 4.340 -0.010 0.000 0.281 3 L C 0.957 177.680 176.870 -0.245 0.000 1.085 3 L CA -0.228 54.488 54.840 -0.207 0.000 0.813 3 L CB 1.634 43.601 42.059 -0.153 0.000 1.157 3 L HN 0.246 nan 8.230 nan 0.000 0.436 4 T N 4.241 118.644 114.554 -0.251 0.000 2.868 4 T HA 0.109 4.453 4.350 -0.010 0.000 0.292 4 T C -1.579 173.041 174.700 -0.132 0.000 1.028 4 T CA -0.971 61.010 62.100 -0.198 0.000 1.059 4 T CB 1.378 70.144 68.868 -0.171 0.000 0.991 4 T HN 0.411 nan 8.240 nan 0.000 0.531 5 P HA -0.120 nan 4.420 nan 0.000 0.216 5 P C 1.226 178.484 177.300 -0.069 0.000 1.150 5 P CA 0.937 63.992 63.100 -0.076 0.000 0.843 5 P CB 0.197 31.862 31.700 -0.058 0.000 0.787 6 E N -0.328 119.832 120.200 -0.068 0.000 2.285 6 E HA -0.098 4.246 4.350 -0.010 0.000 0.194 6 E C 1.688 178.249 176.600 -0.065 0.000 0.997 6 E CA 0.882 57.248 56.400 -0.056 0.000 0.845 6 E CB -0.871 28.801 29.700 -0.046 0.000 0.782 6 E HN 0.446 nan 8.360 nan 0.000 0.491 7 E N 0.959 121.106 120.200 -0.088 0.000 2.122 7 E HA -0.002 4.342 4.350 -0.010 0.000 0.190 7 E C 1.837 178.365 176.600 -0.120 0.000 0.977 7 E CA 0.395 56.733 56.400 -0.103 0.000 0.820 7 E CB 0.073 29.700 29.700 -0.123 0.000 0.770 7 E HN 0.102 nan 8.360 nan 0.000 0.462 8 K N 0.785 121.115 120.400 -0.117 0.000 2.057 8 K HA -0.129 4.185 4.320 -0.010 0.000 0.207 8 K C 2.406 178.952 176.600 -0.090 0.000 1.049 8 K CA 1.633 57.849 56.287 -0.119 0.000 0.931 8 K CB -0.088 32.351 32.500 -0.102 0.000 0.714 8 K HN 0.031 nan 8.250 nan 0.000 0.440 9 S N 0.293 115.955 115.700 -0.063 0.000 2.406 9 S HA -0.050 4.414 4.470 -0.010 0.000 0.228 9 S C 2.173 176.764 174.600 -0.015 0.000 1.020 9 S CA 0.860 59.040 58.200 -0.034 0.000 0.965 9 S CB -0.123 63.061 63.200 -0.027 0.000 0.798 9 S HN 0.265 nan 8.310 nan 0.000 0.488 10 A N 1.454 124.259 122.820 -0.025 0.000 1.898 10 A HA 0.140 4.454 4.320 -0.010 0.000 0.216 10 A C 2.403 180.021 177.584 0.057 0.000 1.181 10 A CA 1.456 53.499 52.037 0.010 0.000 0.620 10 A CB -1.111 17.887 19.000 -0.004 0.000 0.819 10 A HN 0.444 nan 8.150 nan 0.000 0.442 11 V N -0.464 119.419 119.914 -0.052 0.000 2.233 11 V HA -0.257 3.857 4.120 -0.010 0.000 0.247 11 V C 2.755 178.910 176.094 0.101 0.000 1.050 11 V CA 2.601 64.800 62.300 -0.169 0.000 1.010 11 V CB -1.302 30.248 31.823 -0.455 0.000 0.637 11 V HN 0.585 nan 8.190 nan 0.000 0.444 12 T N 0.237 114.811 114.554 0.034 0.000 2.635 12 T HA -0.243 4.101 4.350 -0.010 0.000 0.267 12 T C 1.926 176.720 174.700 0.157 0.000 1.040 12 T CA 1.995 64.148 62.100 0.088 0.000 1.156 12 T CB -0.462 68.416 68.868 0.016 0.000 0.863 12 T HN 0.583 nan 8.240 nan 0.000 0.430 13 A N 0.857 123.742 122.820 0.108 0.000 2.067 13 A HA 0.099 4.413 4.320 -0.010 0.000 0.219 13 A C 2.204 179.845 177.584 0.096 0.000 1.158 13 A CA 0.780 52.872 52.037 0.092 0.000 0.661 13 A CB -0.478 18.554 19.000 0.053 0.000 0.801 13 A HN 0.437 nan 8.150 nan 0.000 0.452 14 L N -1.521 119.785 121.223 0.139 0.000 2.162 14 L HA -0.016 4.318 4.340 -0.010 0.000 0.205 14 L C 2.081 178.987 176.870 0.059 0.000 1.086 14 L CA 1.330 56.161 54.840 -0.015 0.000 0.778 14 L CB -0.940 41.127 42.059 0.012 0.000 0.928 14 L HN 0.761 nan 8.230 nan 0.000 0.446 15 W N 1.146 122.508 121.300 0.104 0.000 2.374 15 W HA -0.162 4.493 4.660 -0.010 0.000 0.288 15 W C 1.848 178.440 176.519 0.121 0.000 1.218 15 W CA 1.248 58.689 57.345 0.159 0.000 1.245 15 W CB -0.148 29.439 29.460 0.210 0.000 1.126 15 W HN 0.330 nan 8.180 nan 0.000 0.545 16 G N 0.599 109.502 108.800 0.173 0.000 2.448 16 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.219 16 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.219 16 G C 1.442 176.360 174.900 0.029 0.000 1.127 16 G CA 0.643 45.797 45.100 0.090 0.000 0.766 16 G HN 0.244 nan 8.290 nan 0.000 0.552 17 K N -0.136 120.296 120.400 0.054 0.000 2.404 17 K HA 0.240 4.554 4.320 -0.010 0.000 0.194 17 K C -0.101 176.579 176.600 0.132 0.000 1.023 17 K CA -0.265 56.103 56.287 0.135 0.000 1.094 17 K CB 1.042 33.728 32.500 0.310 0.000 0.841 17 K HN 0.128 nan 8.250 nan 0.000 0.523 18 V N 2.574 122.436 119.914 -0.086 0.000 2.509 18 V HA 0.058 4.172 4.120 -0.010 0.000 0.284 18 V C 0.113 176.015 176.094 -0.321 0.000 1.047 18 V CA -0.921 61.207 62.300 -0.287 0.000 0.952 18 V CB 1.267 32.613 31.823 -0.794 0.000 0.988 18 V HN 0.220 nan 8.190 nan 0.000 0.469 19 N N 4.383 122.908 118.700 -0.290 0.000 2.558 19 N HA 0.134 4.868 4.740 -0.010 0.000 0.233 19 N C 0.741 176.111 175.510 -0.233 0.000 1.038 19 N CA -0.044 52.878 53.050 -0.213 0.000 0.934 19 N CB 1.518 39.904 38.487 -0.167 0.000 1.175 19 N HN 0.381 nan 8.380 nan 0.000 0.512 20 V N 3.117 122.914 119.914 -0.196 0.000 2.332 20 V HA -0.265 3.849 4.120 -0.010 0.000 0.248 20 V C 1.401 177.456 176.094 -0.065 0.000 1.055 20 V CA 1.805 64.036 62.300 -0.115 0.000 1.038 20 V CB -0.377 31.439 31.823 -0.012 0.000 0.651 20 V HN 0.562 nan 8.190 nan 0.000 0.450 21 D N -0.042 120.325 120.400 -0.055 0.000 2.103 21 D HA -0.185 4.449 4.640 -0.010 0.000 0.190 21 D C 2.247 178.522 176.300 -0.042 0.000 0.997 21 D CA 1.711 55.691 54.000 -0.033 0.000 0.833 21 D CB -0.255 40.529 40.800 -0.027 0.000 0.961 21 D HN 0.552 nan 8.370 nan 0.000 0.447 22 E N -0.077 120.083 120.200 -0.066 0.000 2.047 22 E HA -0.094 4.250 4.350 -0.010 0.000 0.191 22 E C 2.279 178.838 176.600 -0.069 0.000 0.987 22 E CA 0.606 56.974 56.400 -0.053 0.000 0.799 22 E CB 0.055 29.725 29.700 -0.050 0.000 0.752 22 E HN 0.045 nan 8.360 nan 0.000 0.449 23 V N 0.756 120.573 119.914 -0.161 0.000 2.427 23 V HA -0.175 3.939 4.120 -0.010 0.000 0.248 23 V C 2.264 178.314 176.094 -0.073 0.000 1.051 23 V CA 1.908 64.102 62.300 -0.177 0.000 1.048 23 V CB -0.809 30.830 31.823 -0.308 0.000 0.666 23 V HN 0.410 nan 8.190 nan 0.000 0.456 24 G N 0.037 108.808 108.800 -0.047 0.000 2.402 24 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.216 24 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.216 24 G C 1.613 176.509 174.900 -0.007 0.000 1.162 24 G CA 0.854 45.947 45.100 -0.013 0.000 0.777 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.135 108.931 108.800 -0.006 0.000 2.402 25 G HA2 -0.106 3.849 3.960 -0.010 0.000 0.216 25 G HA3 -0.106 3.849 3.960 -0.010 0.000 0.216 25 G C 1.540 176.441 174.900 0.002 0.000 1.162 25 G CA 1.040 46.143 45.100 0.004 0.000 0.777 25 G HN 0.493 nan 8.290 nan 0.000 0.539 26 E N 0.208 120.410 120.200 0.002 0.000 2.072 26 E HA -0.005 4.339 4.350 -0.010 0.000 0.191 26 E C 2.855 179.451 176.600 -0.008 0.000 0.985 26 E CA 0.742 57.143 56.400 0.002 0.000 0.801 26 E CB -0.110 29.612 29.700 0.037 0.000 0.750 26 E HN 0.346 nan 8.360 nan 0.000 0.452 27 A N 0.956 123.772 122.820 -0.007 0.000 1.858 27 A HA -0.173 4.141 4.320 -0.010 0.000 0.216 27 A C 2.112 179.702 177.584 0.011 0.000 1.190 27 A CA 1.110 53.144 52.037 -0.005 0.000 0.617 27 A CB -0.664 18.322 19.000 -0.023 0.000 0.827 27 A HN 0.315 nan 8.150 nan 0.000 0.443 28 L N -0.063 121.164 121.223 0.007 0.000 2.083 28 L HA -0.006 4.328 4.340 -0.010 0.000 0.209 28 L C 2.439 179.301 176.870 -0.013 0.000 1.083 28 L CA 2.105 56.947 54.840 0.005 0.000 0.752 28 L CB -0.803 41.257 42.059 0.002 0.000 0.899 28 L HN 0.337 nan 8.230 nan 0.000 0.433 29 G N -1.162 107.632 108.800 -0.010 0.000 2.404 29 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.215 29 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.215 29 G C 1.752 176.647 174.900 -0.009 0.000 1.174 29 G CA 0.585 45.678 45.100 -0.013 0.000 0.780 29 G HN 0.320 nan 8.290 nan 0.000 0.537 30 R N -0.542 119.950 120.500 -0.012 0.000 2.105 30 R HA -0.026 4.308 4.340 -0.010 0.000 0.239 30 R C 2.506 178.815 176.300 0.014 0.000 1.135 30 R CA 1.162 57.249 56.100 -0.021 0.000 0.967 30 R CB -0.453 29.826 30.300 -0.036 0.000 0.861 30 R HN 0.388 nan 8.270 nan 0.000 0.442 31 L N 0.887 122.150 121.223 0.068 0.000 2.046 31 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 31 L C 1.873 178.839 176.870 0.160 0.000 1.077 31 L CA 1.639 56.580 54.840 0.167 0.000 0.747 31 L CB -0.137 42.020 42.059 0.163 0.000 0.896 31 L HN 0.142 nan 8.230 nan 0.000 0.432 32 L N -1.834 119.441 121.223 0.087 0.000 2.291 32 L HA -0.105 4.229 4.340 -0.010 0.000 0.214 32 L C 2.185 179.080 176.870 0.042 0.000 1.120 32 L CA 0.327 55.217 54.840 0.082 0.000 0.799 32 L CB -0.324 41.755 42.059 0.033 0.000 0.925 32 L HN 0.144 nan 8.230 nan 0.000 0.446 33 V N -1.229 118.686 119.914 0.002 0.000 2.426 33 V HA -0.126 3.988 4.120 -0.010 0.000 0.242 33 V C 2.279 178.312 176.094 -0.100 0.000 1.036 33 V CA 0.942 63.218 62.300 -0.039 0.000 1.044 33 V CB 0.339 32.134 31.823 -0.047 0.000 0.688 33 V HN 0.120 nan 8.190 nan 0.000 0.462 34 V N -1.272 118.535 119.914 -0.179 0.000 2.358 34 V HA -0.140 3.974 4.120 -0.010 0.000 0.246 34 V C 0.875 176.583 176.094 -0.644 0.000 1.047 34 V CA 1.448 63.481 62.300 -0.444 0.000 1.035 34 V CB -0.564 30.923 31.823 -0.561 0.000 0.658 34 V HN 0.603 nan 8.190 nan 0.000 0.452 35 Y N -0.211 120.102 120.300 0.022 0.000 2.836 35 Y HA 0.399 4.951 4.550 0.003 0.000 0.359 35 Y C -1.740 174.181 175.900 0.035 0.000 1.060 35 Y CA -3.121 54.996 58.100 0.028 0.000 1.161 35 Y CB 0.177 38.661 38.460 0.040 0.000 1.225 35 Y HN 0.194 nan 8.280 nan 0.000 0.621 36 P HA -0.263 nan 4.420 nan 0.000 0.218 36 P C 1.352 178.697 177.300 0.074 0.000 1.146 36 P CA 1.623 64.762 63.100 0.065 0.000 0.820 36 P CB 0.209 31.924 31.700 0.024 0.000 0.778 37 R N -0.109 120.444 120.500 0.089 0.000 2.152 37 R HA -0.086 4.248 4.340 -0.010 0.000 0.232 37 R C 1.757 178.075 176.300 0.031 0.000 1.117 37 R CA 2.026 58.150 56.100 0.039 0.000 0.981 37 R CB -2.168 28.155 30.300 0.039 0.000 0.870 37 R HN 0.221 nan 8.270 nan 0.000 0.451 38 T N -1.396 113.242 114.554 0.141 0.000 3.051 38 T HA -0.072 4.272 4.350 -0.010 0.000 0.269 38 T C 1.643 176.502 174.700 0.265 0.000 1.127 38 T CA 0.877 63.127 62.100 0.250 0.000 1.107 38 T CB -0.097 68.974 68.868 0.339 0.000 0.898 38 T HN 0.430 nan 8.240 nan 0.000 0.517 39 Q N 1.172 121.065 119.800 0.156 0.000 2.364 39 Q HA -0.078 4.256 4.340 -0.010 0.000 0.207 39 Q C 2.504 178.479 176.000 -0.042 0.000 0.970 39 Q CA 0.993 56.888 55.803 0.153 0.000 0.888 39 Q CB -0.376 28.414 28.738 0.087 0.000 0.951 39 Q HN 0.757 nan 8.270 nan 0.000 0.469 40 R N 0.150 120.503 120.500 -0.244 0.000 2.211 40 R HA -0.155 4.179 4.340 -0.010 0.000 0.240 40 R C 0.789 176.715 176.300 -0.623 0.000 1.144 40 R CA 1.453 57.273 56.100 -0.466 0.000 0.992 40 R CB -0.345 29.566 30.300 -0.649 0.000 0.869 40 R HN 0.227 nan 8.270 nan 0.000 0.462 41 F N -0.597 119.095 119.950 -0.430 0.000 2.721 41 F HA 0.284 4.802 4.527 -0.016 0.000 0.301 41 F C 0.292 175.467 175.800 -1.043 0.000 1.096 41 F CA -0.334 57.202 58.000 -0.773 0.000 1.308 41 F CB 0.434 38.796 39.000 -1.064 0.000 1.086 41 F HN -0.139 nan 8.300 nan 0.000 0.587 42 F N -0.011 119.809 119.950 -0.217 0.000 2.831 42 F HA 0.321 4.840 4.527 -0.013 0.000 0.355 42 F C 1.318 176.971 175.800 -0.246 0.000 1.341 42 F CA -0.801 56.862 58.000 -0.563 0.000 1.201 42 F CB -0.256 38.229 39.000 -0.858 0.000 1.058 42 F HN -0.144 nan 8.300 nan 0.000 0.514 43 E N 0.102 120.291 120.200 -0.019 0.000 2.107 43 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 43 E C 2.132 178.805 176.600 0.121 0.000 0.982 43 E CA 1.446 57.869 56.400 0.038 0.000 0.809 43 E CB -0.163 29.534 29.700 -0.005 0.000 0.756 43 E HN 0.434 nan 8.360 nan 0.000 0.459 44 S N 0.116 115.922 115.700 0.177 0.000 2.555 44 S HA -0.028 4.436 4.470 -0.010 0.000 0.230 44 S C 1.592 176.431 174.600 0.399 0.000 0.978 44 S CA 0.129 58.478 58.200 0.248 0.000 0.934 44 S CB -0.345 62.992 63.200 0.228 0.000 0.766 44 S HN 0.007 nan 8.310 nan 0.000 0.533 45 F N 2.663 122.674 119.950 0.102 0.000 2.456 45 F HA 0.382 4.904 4.527 -0.007 0.000 0.298 45 F C 1.972 177.806 175.800 0.056 0.000 1.104 45 F CA -0.116 57.936 58.000 0.086 0.000 1.435 45 F CB -0.812 38.251 39.000 0.106 0.000 1.078 45 F HN 0.530 nan 8.300 nan 0.000 0.546 46 G N -0.329 108.611 108.800 0.233 0.000 2.348 46 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.199 46 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.199 46 G C -1.208 173.756 174.900 0.107 0.000 1.235 46 G CA -0.381 44.798 45.100 0.132 0.000 1.264 46 G HN 0.126 nan 8.290 nan 0.000 0.543 47 D N 1.326 121.775 120.400 0.081 0.000 2.336 47 D HA 0.558 5.192 4.640 -0.010 0.000 0.249 47 D C 1.075 177.412 176.300 0.062 0.000 1.213 47 D CA -0.088 53.947 54.000 0.058 0.000 0.870 47 D CB 0.259 41.084 40.800 0.040 0.000 1.076 47 D HN 0.462 nan 8.370 nan 0.000 0.483 48 L N 2.716 123.974 121.223 0.057 0.000 3.267 48 L HA 0.177 4.511 4.340 -0.010 0.000 0.289 48 L C 1.557 178.446 176.870 0.032 0.000 1.260 48 L CA -0.255 54.616 54.840 0.051 0.000 1.034 48 L CB 0.382 42.482 42.059 0.068 0.000 1.413 48 L HN 0.217 nan 8.230 nan 0.000 0.594 49 S N -0.182 115.534 115.700 0.026 0.000 2.474 49 S HA -0.047 4.417 4.470 -0.010 0.000 0.235 49 S C 1.022 175.626 174.600 0.008 0.000 0.997 49 S CA 1.285 59.494 58.200 0.015 0.000 0.949 49 S CB -0.298 62.910 63.200 0.014 0.000 0.766 49 S HN 0.676 nan 8.310 nan 0.000 0.517 50 T N -2.811 111.748 114.554 0.008 0.000 2.868 50 T HA 0.433 4.777 4.350 -0.010 0.000 0.306 50 T C -2.898 171.800 174.700 -0.002 0.000 1.224 50 T CA -1.836 60.264 62.100 0.000 0.000 1.012 50 T CB 1.814 70.681 68.868 -0.001 0.000 1.221 50 T HN -0.311 nan 8.240 nan 0.000 0.499 51 P HA -0.118 nan 4.420 nan 0.000 0.215 51 P C 1.111 178.404 177.300 -0.012 0.000 1.157 51 P CA 1.363 64.452 63.100 -0.017 0.000 0.874 51 P CB -0.015 31.669 31.700 -0.027 0.000 0.790 52 D N -0.391 120.003 120.400 -0.010 0.000 2.144 52 D HA -0.137 4.497 4.640 -0.010 0.000 0.199 52 D C 1.906 178.206 176.300 0.000 0.000 0.984 52 D CA 1.530 55.526 54.000 -0.007 0.000 0.834 52 D CB -0.600 40.195 40.800 -0.007 0.000 0.955 52 D HN 0.149 nan 8.370 nan 0.000 0.465 53 A N 1.092 123.916 122.820 0.005 0.000 1.969 53 A HA -0.060 4.254 4.320 -0.010 0.000 0.218 53 A C 2.584 180.181 177.584 0.022 0.000 1.169 53 A CA 0.834 52.879 52.037 0.015 0.000 0.635 53 A CB -0.536 18.475 19.000 0.018 0.000 0.810 53 A HN 0.131 nan 8.150 nan 0.000 0.445 54 V N 0.030 119.955 119.914 0.018 0.000 2.255 54 V HA -0.237 3.877 4.120 -0.010 0.000 0.243 54 V C 2.632 178.736 176.094 0.017 0.000 1.038 54 V CA 1.863 64.177 62.300 0.023 0.000 1.008 54 V CB -0.721 31.110 31.823 0.013 0.000 0.645 54 V HN 0.479 nan 8.190 nan 0.000 0.449 55 M N 0.900 120.502 119.600 0.003 0.000 2.144 55 M HA -0.111 4.363 4.480 -0.010 0.000 0.260 55 M C 2.236 178.538 176.300 0.004 0.000 1.067 55 M CA 2.138 57.437 55.300 -0.002 0.000 1.095 55 M CB -1.958 30.634 32.600 -0.013 0.000 1.365 55 M HN 0.453 nan 8.290 nan 0.000 0.406 56 G N 0.235 109.038 108.800 0.006 0.000 2.430 56 G HA2 -0.144 3.810 3.960 -0.010 0.000 0.216 56 G HA3 -0.144 3.810 3.960 -0.010 0.000 0.216 56 G C 0.868 175.774 174.900 0.011 0.000 1.146 56 G CA -0.090 45.013 45.100 0.006 0.000 0.793 56 G HN 0.476 nan 8.290 nan 0.000 0.537 57 N N 1.630 120.343 118.700 0.022 0.000 2.411 57 N HA 0.028 4.762 4.740 -0.010 0.000 0.265 57 N C -1.143 174.376 175.510 0.014 0.000 1.266 57 N CA -1.127 51.940 53.050 0.029 0.000 0.889 57 N CB 1.873 40.398 38.487 0.064 0.000 1.069 57 N HN 0.056 nan 8.380 nan 0.000 0.476 58 P HA -0.058 nan 4.420 nan 0.000 0.225 58 P C 0.777 178.036 177.300 -0.069 0.000 1.156 58 P CA 0.938 64.021 63.100 -0.028 0.000 0.787 58 P CB 0.485 32.166 31.700 -0.032 0.000 0.802 59 K N -0.168 120.154 120.400 -0.129 0.000 2.103 59 K HA -0.011 4.303 4.320 -0.010 0.000 0.204 59 K C 2.056 178.506 176.600 -0.250 0.000 1.052 59 K CA 0.835 56.899 56.287 -0.372 0.000 0.945 59 K CB -0.478 31.592 32.500 -0.716 0.000 0.722 59 K HN 0.026 nan 8.250 nan 0.000 0.443 60 V N 1.409 121.348 119.914 0.042 0.000 2.379 60 V HA -0.220 3.894 4.120 -0.010 0.000 0.245 60 V C 2.089 178.244 176.094 0.102 0.000 1.044 60 V CA 1.647 64.061 62.300 0.190 0.000 1.036 60 V CB -0.247 31.657 31.823 0.135 0.000 0.664 60 V HN 0.237 nan 8.190 nan 0.000 0.453 61 K N 0.153 120.579 120.400 0.043 0.000 2.057 61 K HA -0.111 4.203 4.320 -0.010 0.000 0.207 61 K C 2.164 178.782 176.600 0.029 0.000 1.049 61 K CA 1.625 57.927 56.287 0.025 0.000 0.931 61 K CB -0.436 32.069 32.500 0.007 0.000 0.714 61 K HN 0.478 nan 8.250 nan 0.000 0.440 62 A N -0.284 122.549 122.820 0.022 0.000 1.970 62 A HA -0.140 4.174 4.320 -0.010 0.000 0.216 62 A C 1.872 179.505 177.584 0.081 0.000 1.170 62 A CA 1.418 53.471 52.037 0.026 0.000 0.645 62 A CB -0.589 18.405 19.000 -0.009 0.000 0.816 62 A HN 0.362 nan 8.150 nan 0.000 0.447 63 H N -0.095 119.000 119.070 0.041 0.000 2.357 63 H HA 0.001 4.550 4.556 -0.011 0.000 0.301 63 H C 2.152 177.551 175.328 0.119 0.000 1.082 63 H CA 1.710 57.844 56.048 0.143 0.000 1.342 63 H CB -0.468 29.497 29.762 0.339 0.000 1.389 63 H HN 0.334 nan 8.280 nan 0.000 0.511 64 G N 0.282 109.110 108.800 0.048 0.000 2.432 64 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.219 64 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.219 64 G C 1.679 176.569 174.900 -0.016 0.000 1.135 64 G CA 0.744 45.838 45.100 -0.010 0.000 0.767 64 G HN 0.437 nan 8.290 nan 0.000 0.550 65 K N 0.640 121.041 120.400 0.002 0.000 2.155 65 K HA -0.003 4.311 4.320 -0.010 0.000 0.203 65 K C 2.330 178.947 176.600 0.029 0.000 1.052 65 K CA 1.277 57.575 56.287 0.019 0.000 0.948 65 K CB -0.135 32.377 32.500 0.020 0.000 0.728 65 K HN 0.321 nan 8.250 nan 0.000 0.448 66 K N 0.354 120.752 120.400 -0.003 0.000 2.062 66 K HA -0.056 4.258 4.320 -0.010 0.000 0.205 66 K C 1.864 178.470 176.600 0.011 0.000 1.051 66 K CA 0.973 57.264 56.287 0.006 0.000 0.941 66 K CB 0.091 32.589 32.500 -0.003 0.000 0.719 66 K HN -0.057 nan 8.250 nan 0.000 0.440 67 V N 1.666 121.537 119.914 -0.072 0.000 2.261 67 V HA -0.244 3.870 4.120 -0.010 0.000 0.246 67 V C 2.336 178.504 176.094 0.124 0.000 1.047 67 V CA 1.454 63.752 62.300 -0.002 0.000 1.015 67 V CB -0.374 31.401 31.823 -0.081 0.000 0.642 67 V HN 0.425 nan 8.190 nan 0.000 0.446 68 L N 0.278 121.572 121.223 0.119 0.000 2.201 68 L HA -0.073 4.261 4.340 -0.010 0.000 0.212 68 L C 2.407 179.486 176.870 0.348 0.000 1.105 68 L CA 1.914 56.898 54.840 0.239 0.000 0.775 68 L CB -1.371 40.783 42.059 0.158 0.000 0.913 68 L HN 0.484 nan 8.230 nan 0.000 0.440 69 G N -0.510 108.427 108.800 0.227 0.000 2.453 69 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.215 69 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.215 69 G C 1.713 176.754 174.900 0.236 0.000 1.201 69 G CA 0.845 46.074 45.100 0.215 0.000 0.784 69 G HN 0.482 nan 8.290 nan 0.000 0.545 70 A N 0.167 123.117 122.820 0.216 0.000 1.940 70 A HA 0.011 4.325 4.320 -0.010 0.000 0.219 70 A C 2.190 179.968 177.584 0.324 0.000 1.176 70 A CA 1.720 53.895 52.037 0.229 0.000 0.631 70 A CB -0.552 18.589 19.000 0.235 0.000 0.814 70 A HN 0.447 nan 8.150 nan 0.000 0.446 71 F N 0.482 120.550 119.950 0.197 0.000 2.075 71 F HA -0.127 4.393 4.527 -0.013 0.000 0.297 71 F C 2.681 178.542 175.800 0.101 0.000 1.113 71 F CA 1.829 59.924 58.000 0.158 0.000 1.218 71 F CB -0.517 38.533 39.000 0.084 0.000 0.984 71 F HN 0.210 nan 8.300 nan 0.000 0.472 72 S N 0.255 116.176 115.700 0.368 0.000 2.359 72 S HA -0.255 4.209 4.470 -0.010 0.000 0.223 72 S C 1.728 176.368 174.600 0.067 0.000 1.039 72 S CA 1.975 60.350 58.200 0.290 0.000 1.042 72 S CB -0.638 62.920 63.200 0.596 0.000 0.915 72 S HN 0.507 nan 8.310 nan 0.000 0.439 73 D N 0.468 120.931 120.400 0.105 0.000 2.149 73 D HA -0.052 4.582 4.640 -0.010 0.000 0.198 73 D C 2.004 178.316 176.300 0.021 0.000 0.990 73 D CA 1.239 55.277 54.000 0.063 0.000 0.839 73 D CB -0.982 39.851 40.800 0.055 0.000 0.948 73 D HN 0.531 nan 8.370 nan 0.000 0.460 74 G N 0.394 109.141 108.800 -0.088 0.000 2.470 74 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.220 74 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.220 74 G C 1.567 176.387 174.900 -0.134 0.000 1.121 74 G CA 0.039 45.045 45.100 -0.157 0.000 0.766 74 G HN 0.280 nan 8.290 nan 0.000 0.553 75 L N 0.335 121.404 121.223 -0.257 0.000 2.551 75 L HA 0.095 4.429 4.340 -0.010 0.000 0.228 75 L C 2.927 179.683 176.870 -0.190 0.000 1.153 75 L CA 0.528 55.178 54.840 -0.316 0.000 0.851 75 L CB -0.057 41.706 42.059 -0.493 0.000 0.959 75 L HN 0.323 nan 8.230 nan 0.000 0.451 76 A N -1.282 121.458 122.820 -0.133 0.000 2.147 76 A HA -0.025 4.289 4.320 -0.010 0.000 0.211 76 A C 0.742 178.056 177.584 -0.451 0.000 1.160 76 A CA 0.366 52.242 52.037 -0.268 0.000 0.781 76 A CB -0.339 18.468 19.000 -0.321 0.000 0.842 76 A HN 0.484 nan 8.150 nan 0.000 0.475 77 H N -1.219 117.751 119.070 -0.167 0.000 2.505 77 H HA 0.325 4.875 4.556 -0.010 0.000 0.260 77 H C 0.681 175.923 175.328 -0.143 0.000 1.168 77 H CA -0.658 55.296 56.048 -0.157 0.000 0.945 77 H CB 0.122 29.766 29.762 -0.195 0.000 1.800 77 H HN 0.172 nan 8.280 nan 0.000 0.586 78 L N 0.763 121.950 121.223 -0.061 0.000 2.450 78 L HA -0.130 4.204 4.340 -0.010 0.000 0.225 78 L C 0.682 177.518 176.870 -0.056 0.000 1.145 78 L CA 1.516 56.307 54.840 -0.082 0.000 0.801 78 L CB -0.115 41.867 42.059 -0.128 0.000 0.924 78 L HN 0.402 nan 8.230 nan 0.000 0.447 79 D N -1.626 118.748 120.400 -0.043 0.000 2.349 79 D HA 0.073 4.707 4.640 -0.010 0.000 0.214 79 D C 0.276 176.560 176.300 -0.026 0.000 1.063 79 D CA 0.243 54.222 54.000 -0.035 0.000 0.847 79 D CB 0.112 40.888 40.800 -0.040 0.000 0.933 79 D HN 0.281 nan 8.370 nan 0.000 0.513 80 N N 0.373 119.062 118.700 -0.020 0.000 3.091 80 N HA 0.039 4.773 4.740 -0.010 0.000 0.185 80 N C 0.413 175.896 175.510 -0.045 0.000 1.398 80 N CA 0.000 53.030 53.050 -0.033 0.000 0.938 80 N CB -0.208 38.260 38.487 -0.030 0.000 1.605 80 N HN -0.183 nan 8.380 nan 0.000 0.597 81 L N 0.409 121.625 121.223 -0.011 0.000 2.093 81 L HA -0.012 4.322 4.340 -0.010 0.000 0.208 81 L C 2.087 179.014 176.870 0.095 0.000 1.085 81 L CA 0.989 55.880 54.840 0.085 0.000 0.755 81 L CB -0.124 42.022 42.059 0.145 0.000 0.904 81 L HN 0.344 nan 8.230 nan 0.000 0.435 82 K N 0.127 120.517 120.400 -0.017 0.000 2.032 82 K HA -0.143 4.171 4.320 -0.010 0.000 0.209 82 K C 2.071 178.623 176.600 -0.080 0.000 1.048 82 K CA 1.536 57.762 56.287 -0.102 0.000 0.927 82 K CB -0.489 31.825 32.500 -0.311 0.000 0.712 82 K HN 0.372 nan 8.250 nan 0.000 0.441 83 G N -0.677 108.062 108.800 -0.102 0.000 2.421 83 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.217 83 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.217 83 G C 1.373 176.165 174.900 -0.179 0.000 1.143 83 G CA 1.062 46.101 45.100 -0.102 0.000 0.784 83 G HN 0.244 nan 8.290 nan 0.000 0.541 84 T N 0.892 115.265 114.554 -0.301 0.000 2.857 84 T HA -0.008 4.336 4.350 -0.010 0.000 0.266 84 T C 1.518 175.852 174.700 -0.611 0.000 1.048 84 T CA 0.665 62.393 62.100 -0.619 0.000 1.139 84 T CB -0.231 68.042 68.868 -0.991 0.000 0.874 84 T HN 0.246 nan 8.240 nan 0.000 0.455 85 F N 0.845 120.712 119.950 -0.138 0.000 2.693 85 F HA 0.547 5.072 4.527 -0.004 0.000 0.303 85 F C 2.049 177.829 175.800 -0.034 0.000 1.097 85 F CA -0.800 57.140 58.000 -0.099 0.000 1.330 85 F CB -0.640 38.282 39.000 -0.130 0.000 1.067 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.319 123.197 122.820 0.097 0.000 1.873 86 A HA -0.237 4.077 4.320 -0.010 0.000 0.218 86 A C 2.336 179.985 177.584 0.109 0.000 1.193 86 A CA 2.718 54.829 52.037 0.123 0.000 0.629 86 A CB -1.225 17.826 19.000 0.086 0.000 0.826 86 A HN 0.330 nan 8.150 nan 0.000 0.447 87 T N -0.158 114.436 114.554 0.068 0.000 2.746 87 T HA -0.131 4.213 4.350 -0.010 0.000 0.267 87 T C 1.786 176.546 174.700 0.100 0.000 1.039 87 T CA 1.495 63.632 62.100 0.061 0.000 1.142 87 T CB -0.350 68.535 68.868 0.029 0.000 0.866 87 T HN 0.210 nan 8.240 nan 0.000 0.444 88 L N 1.089 122.399 121.223 0.144 0.000 2.141 88 L HA 0.055 4.389 4.340 -0.010 0.000 0.209 88 L C 2.667 179.702 176.870 0.274 0.000 1.094 88 L CA 1.377 56.358 54.840 0.235 0.000 0.763 88 L CB -1.002 41.213 42.059 0.261 0.000 0.908 88 L HN 0.220 nan 8.230 nan 0.000 0.437 89 S N -0.951 114.862 115.700 0.189 0.000 2.368 89 S HA -0.168 4.296 4.470 -0.010 0.000 0.224 89 S C 1.846 176.520 174.600 0.123 0.000 1.029 89 S CA 1.263 59.584 58.200 0.203 0.000 0.988 89 S CB -0.153 63.185 63.200 0.229 0.000 0.838 89 S HN 0.570 nan 8.310 nan 0.000 0.462 90 E N 0.476 120.724 120.200 0.081 0.000 2.077 90 E HA -0.155 4.189 4.350 -0.010 0.000 0.193 90 E C 2.099 178.675 176.600 -0.040 0.000 0.989 90 E CA 1.298 57.701 56.400 0.006 0.000 0.800 90 E CB -0.324 29.393 29.700 0.028 0.000 0.746 90 E HN 0.448 nan 8.360 nan 0.000 0.452 91 L N 0.699 121.933 121.223 0.019 0.000 2.017 91 L HA -0.167 4.167 4.340 -0.010 0.000 0.208 91 L C 1.986 178.787 176.870 -0.114 0.000 1.073 91 L CA 2.018 56.835 54.840 -0.038 0.000 0.745 91 L CB -0.561 41.504 42.059 0.009 0.000 0.894 91 L HN 0.047 nan 8.230 nan 0.000 0.432 92 H N -1.820 117.229 119.070 -0.035 0.000 2.387 92 H HA -0.174 4.377 4.556 -0.009 0.000 0.299 92 H C 2.365 177.597 175.328 -0.160 0.000 1.090 92 H CA 1.917 57.987 56.048 0.037 0.000 1.332 92 H CB -0.472 29.514 29.762 0.372 0.000 1.386 92 H HN 0.578 nan 8.280 nan 0.000 0.516 93 C N 0.326 119.371 119.300 -0.425 0.000 2.675 93 C HA -0.088 4.366 4.460 -0.010 0.000 0.285 93 C C 2.244 176.939 174.990 -0.490 0.000 1.282 93 C CA 0.998 59.523 59.018 -0.823 0.000 1.708 93 C CB -0.486 26.507 27.740 -1.244 0.000 2.134 93 C HN 0.557 nan 8.230 nan 0.000 0.494 94 D N 0.015 120.201 120.400 -0.357 0.000 2.219 94 D HA -0.054 4.580 4.640 -0.010 0.000 0.205 94 D C 2.021 178.111 176.300 -0.352 0.000 0.970 94 D CA 1.219 55.074 54.000 -0.241 0.000 0.851 94 D CB -0.157 40.609 40.800 -0.056 0.000 0.943 94 D HN 0.509 nan 8.370 nan 0.000 0.488 95 K N -0.655 119.509 120.400 -0.393 0.000 2.312 95 K HA 0.280 4.594 4.320 -0.010 0.000 0.206 95 K C 1.962 178.311 176.600 -0.418 0.000 1.121 95 K CA 0.040 56.134 56.287 -0.323 0.000 0.923 95 K CB 0.361 32.760 32.500 -0.168 0.000 1.162 95 K HN -0.068 nan 8.250 nan 0.000 0.478 96 L N 0.393 121.389 121.223 -0.378 0.000 2.375 96 L HA 0.075 4.409 4.340 -0.010 0.000 0.215 96 L C -0.302 176.493 176.870 -0.126 0.000 1.108 96 L CA 0.166 54.863 54.840 -0.238 0.000 0.830 96 L CB -0.398 41.494 42.059 -0.277 0.000 0.959 96 L HN 0.410 nan 8.230 nan 0.000 0.457 97 H N -0.418 118.653 119.070 0.002 0.000 2.677 97 H HA -0.103 4.446 4.556 -0.012 0.000 0.321 97 H C -0.405 175.000 175.328 0.129 0.000 1.171 97 H CA 0.158 56.247 56.048 0.069 0.000 1.139 97 H CB -1.974 27.834 29.762 0.077 0.000 1.515 97 H HN 0.069 nan 8.280 nan 0.000 0.423 98 V N 1.336 121.299 119.914 0.082 0.000 2.383 98 V HA 0.061 4.175 4.120 -0.010 0.000 0.275 98 V C 0.946 177.006 176.094 -0.057 0.000 1.036 98 V CA -0.628 61.551 62.300 -0.201 0.000 0.889 98 V CB 1.889 33.511 31.823 -0.335 0.000 0.985 98 V HN 0.315 nan 8.190 nan 0.000 0.459 99 D N 7.356 127.718 120.400 -0.063 0.000 2.417 99 D HA 0.143 4.777 4.640 -0.010 0.000 0.250 99 D C -1.511 174.494 176.300 -0.492 0.000 1.166 99 D CA -1.849 52.059 54.000 -0.152 0.000 0.881 99 D CB 1.781 42.562 40.800 -0.032 0.000 1.164 99 D HN 0.218 nan 8.370 nan 0.000 0.467 100 P HA -0.153 nan 4.420 nan 0.000 0.222 100 P C 0.899 177.898 177.300 -0.502 0.000 1.142 100 P CA 0.802 63.452 63.100 -0.750 0.000 0.788 100 P CB 0.272 31.664 31.700 -0.514 0.000 0.767 101 E N 0.311 120.305 120.200 -0.344 0.000 2.204 101 E HA -0.187 4.157 4.350 -0.010 0.000 0.195 101 E C 1.526 177.986 176.600 -0.233 0.000 0.990 101 E CA 1.412 57.682 56.400 -0.216 0.000 0.821 101 E CB -1.023 28.585 29.700 -0.152 0.000 0.750 101 E HN 0.287 nan 8.360 nan 0.000 0.477 102 N N -0.981 117.516 118.700 -0.339 0.000 2.223 102 N HA -0.132 4.602 4.740 -0.010 0.000 0.185 102 N C 1.110 176.514 175.510 -0.177 0.000 1.016 102 N CA 1.163 54.056 53.050 -0.262 0.000 0.863 102 N CB -0.190 38.123 38.487 -0.290 0.000 0.983 102 N HN 0.146 nan 8.380 nan 0.000 0.429 103 F N 1.029 120.925 119.950 -0.090 0.000 2.171 103 F HA -0.039 4.482 4.527 -0.009 0.000 0.300 103 F C 2.208 177.962 175.800 -0.076 0.000 1.090 103 F CA 0.853 58.795 58.000 -0.098 0.000 1.293 103 F CB -0.528 38.384 39.000 -0.147 0.000 1.013 103 F HN -0.058 nan 8.300 nan 0.000 0.486 104 R N -0.033 120.504 120.500 0.061 0.000 2.090 104 R HA -0.029 4.305 4.340 -0.010 0.000 0.228 104 R C 2.262 178.549 176.300 -0.022 0.000 1.110 104 R CA 0.795 56.905 56.100 0.016 0.000 0.973 104 R CB -0.541 29.747 30.300 -0.021 0.000 0.869 104 R HN 0.271 nan 8.270 nan 0.000 0.440 105 L N 0.288 121.458 121.223 -0.089 0.000 2.017 105 L HA -0.212 4.122 4.340 -0.010 0.000 0.208 105 L C 2.319 179.174 176.870 -0.024 0.000 1.073 105 L CA 0.965 55.705 54.840 -0.167 0.000 0.745 105 L CB -0.488 41.376 42.059 -0.326 0.000 0.894 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 L N 0.289 121.528 121.223 0.027 0.000 1.989 106 L HA -0.112 4.222 4.340 -0.010 0.000 0.211 106 L C 2.422 179.314 176.870 0.036 0.000 1.071 106 L CA 2.218 57.095 54.840 0.062 0.000 0.749 106 L CB -1.143 40.974 42.059 0.097 0.000 0.890 106 L HN 0.169 nan 8.230 nan 0.000 0.431 107 G N -0.667 108.157 108.800 0.040 0.000 2.513 107 G HA2 -0.376 3.578 3.960 -0.010 0.000 0.219 107 G HA3 -0.376 3.578 3.960 -0.010 0.000 0.219 107 G C 1.468 176.405 174.900 0.062 0.000 1.160 107 G CA 1.142 46.268 45.100 0.043 0.000 0.767 107 G HN 0.475 nan 8.290 nan 0.000 0.571 108 N N 0.010 118.750 118.700 0.067 0.000 2.216 108 N HA -0.049 4.685 4.740 -0.010 0.000 0.183 108 N C 2.362 177.928 175.510 0.093 0.000 1.017 108 N CA 0.877 53.981 53.050 0.090 0.000 0.861 108 N CB -0.427 38.109 38.487 0.082 0.000 0.986 108 N HN 0.197 nan 8.380 nan 0.000 0.428 109 V N 1.462 121.433 119.914 0.095 0.000 2.343 109 V HA -0.185 3.929 4.120 -0.010 0.000 0.247 109 V C 2.370 178.484 176.094 0.033 0.000 1.051 109 V CA 1.050 63.403 62.300 0.088 0.000 1.036 109 V CB -0.528 31.364 31.823 0.115 0.000 0.654 109 V HN 0.205 nan 8.190 nan 0.000 0.451 110 L N 0.091 121.319 121.223 0.009 0.000 2.012 110 L HA -0.151 4.183 4.340 -0.010 0.000 0.210 110 L C 2.369 179.221 176.870 -0.030 0.000 1.073 110 L CA 1.957 56.775 54.840 -0.036 0.000 0.748 110 L CB -0.630 41.363 42.059 -0.111 0.000 0.891 110 L HN 0.137 nan 8.230 nan 0.000 0.431 111 V N -1.241 118.691 119.914 0.030 0.000 2.392 111 V HA -0.357 3.757 4.120 -0.010 0.000 0.249 111 V C 2.619 178.685 176.094 -0.046 0.000 1.059 111 V CA 1.883 64.217 62.300 0.058 0.000 1.051 111 V CB -0.767 31.186 31.823 0.217 0.000 0.658 111 V HN 0.660 nan 8.190 nan 0.000 0.455 112 C N -1.079 118.225 119.300 0.007 0.000 2.457 112 C HA -0.053 4.401 4.460 -0.010 0.000 0.278 112 C C 2.726 177.702 174.990 -0.022 0.000 1.309 112 C CA 0.590 59.613 59.018 0.008 0.000 1.735 112 C CB -0.612 27.146 27.740 0.031 0.000 1.992 112 C HN 0.439 nan 8.230 nan 0.000 0.493 113 V N 0.995 120.893 119.914 -0.027 0.000 2.358 113 V HA -0.198 3.916 4.120 -0.010 0.000 0.246 113 V C 2.323 178.447 176.094 0.051 0.000 1.047 113 V CA 1.786 64.110 62.300 0.040 0.000 1.035 113 V CB -0.557 31.280 31.823 0.024 0.000 0.658 113 V HN 0.546 nan 8.190 nan 0.000 0.452 114 L N -0.011 121.113 121.223 -0.166 0.000 2.083 114 L HA -0.165 4.169 4.340 -0.010 0.000 0.209 114 L C 2.679 179.264 176.870 -0.475 0.000 1.083 114 L CA 1.541 56.188 54.840 -0.322 0.000 0.752 114 L CB -0.762 40.907 42.059 -0.649 0.000 0.899 114 L HN 0.372 nan 8.230 nan 0.000 0.433 115 A N -0.741 121.711 122.820 -0.613 0.000 1.898 115 A HA -0.269 4.045 4.320 -0.010 0.000 0.216 115 A C 2.091 179.660 177.584 -0.025 0.000 1.181 115 A CA 1.647 53.515 52.037 -0.280 0.000 0.620 115 A CB -0.753 18.237 19.000 -0.017 0.000 0.819 115 A HN 0.468 nan 8.150 nan 0.000 0.442 116 H N -0.701 118.311 119.070 -0.098 0.000 2.319 116 H HA -0.194 4.356 4.556 -0.010 0.000 0.297 116 H C 2.060 177.272 175.328 -0.194 0.000 1.097 116 H CA 2.442 58.421 56.048 -0.116 0.000 1.285 116 H CB -0.269 29.418 29.762 -0.124 0.000 1.368 116 H HN 0.618 nan 8.280 nan 0.000 0.495 117 H N -1.634 117.301 119.070 -0.225 0.000 2.333 117 H HA -0.073 4.476 4.556 -0.011 0.000 0.302 117 H C 1.580 176.621 175.328 -0.478 0.000 1.075 117 H CA 1.609 57.416 56.048 -0.402 0.000 1.348 117 H CB -0.111 29.329 29.762 -0.536 0.000 1.393 117 H HN 0.388 nan 8.280 nan 0.000 0.509 118 F N 0.071 120.019 119.950 -0.003 0.000 2.746 118 F HA 0.162 4.682 4.527 -0.011 0.000 0.297 118 F C 2.027 177.849 175.800 0.037 0.000 1.113 118 F CA 0.466 58.478 58.000 0.021 0.000 1.367 118 F CB -0.020 39.014 39.000 0.057 0.000 1.111 118 F HN 0.229 nan 8.300 nan 0.000 0.590 119 G N 1.375 110.260 108.800 0.142 0.000 2.702 119 G HA2 -0.450 3.504 3.960 -0.010 0.000 0.342 119 G HA3 -0.450 3.504 3.960 -0.010 0.000 0.342 119 G C 1.633 176.638 174.900 0.175 0.000 1.258 119 G CA 0.961 46.123 45.100 0.104 0.000 0.990 119 G HN 0.157 nan 8.290 nan 0.000 0.548 120 K N 0.619 121.093 120.400 0.123 0.000 2.077 120 K HA -0.188 4.126 4.320 -0.010 0.000 0.213 120 K C 2.374 179.057 176.600 0.138 0.000 1.051 120 K CA 2.070 58.423 56.287 0.110 0.000 0.929 120 K CB -0.570 31.977 32.500 0.078 0.000 0.715 120 K HN 0.745 nan 8.250 nan 0.000 0.451 121 E N -0.712 119.599 120.200 0.184 0.000 2.265 121 E HA -0.123 4.221 4.350 -0.010 0.000 0.196 121 E C -0.062 176.656 176.600 0.195 0.000 0.996 121 E CA 0.142 56.649 56.400 0.178 0.000 0.832 121 E CB 0.011 29.848 29.700 0.229 0.000 0.756 121 E HN 0.072 nan 8.360 nan 0.000 0.491 122 F N 2.035 122.032 119.950 0.079 0.000 2.541 122 F HA 0.101 4.620 4.527 -0.014 0.000 0.351 122 F C 0.204 176.039 175.800 0.057 0.000 1.209 122 F CA -0.477 57.557 58.000 0.056 0.000 1.277 122 F CB -0.151 38.901 39.000 0.086 0.000 1.632 122 F HN -0.221 nan 8.300 nan 0.000 0.619 123 T N 1.910 116.406 114.554 -0.097 0.000 2.868 123 T HA 0.266 4.610 4.350 -0.010 0.000 0.292 123 T C -1.647 172.939 174.700 -0.190 0.000 1.028 123 T CA -1.653 60.393 62.100 -0.089 0.000 1.059 123 T CB 1.370 70.210 68.868 -0.046 0.000 0.991 123 T HN 0.168 nan 8.240 nan 0.000 0.531 124 P HA -0.079 nan 4.420 nan 0.000 0.216 124 P C -1.427 175.805 177.300 -0.114 0.000 1.157 124 P CA 1.526 64.572 63.100 -0.090 0.000 0.880 124 P CB -1.174 30.505 31.700 -0.035 0.000 0.791 125 P HA -0.054 nan 4.420 nan 0.000 0.221 125 P C 1.525 178.760 177.300 -0.109 0.000 1.150 125 P CA 0.955 64.007 63.100 -0.080 0.000 0.800 125 P CB -0.417 31.250 31.700 -0.056 0.000 0.787 126 V N 0.171 119.979 119.914 -0.175 0.000 2.453 126 V HA -0.208 3.906 4.120 -0.010 0.000 0.247 126 V C 2.818 178.744 176.094 -0.279 0.000 1.048 126 V CA 1.644 63.837 62.300 -0.180 0.000 1.049 126 V CB -1.263 30.453 31.823 -0.179 0.000 0.672 126 V HN 0.157 nan 8.190 nan 0.000 0.457 127 Q N 0.455 119.910 119.800 -0.575 0.000 2.061 127 Q HA -0.243 4.091 4.340 -0.010 0.000 0.204 127 Q C 2.267 178.236 176.000 -0.052 0.000 0.984 127 Q CA 2.186 57.711 55.803 -0.463 0.000 0.846 127 Q CB -0.305 28.230 28.738 -0.337 0.000 0.902 127 Q HN 0.603 nan 8.270 nan 0.000 0.421 128 A N 0.828 123.612 122.820 -0.059 0.000 1.908 128 A HA -0.179 4.136 4.320 -0.010 0.000 0.218 128 A C 2.288 179.874 177.584 0.003 0.000 1.181 128 A CA 1.947 53.978 52.037 -0.010 0.000 0.627 128 A CB -1.038 17.946 19.000 -0.026 0.000 0.818 128 A HN 0.595 nan 8.150 nan 0.000 0.445 129 A N -1.860 120.948 122.820 -0.019 0.000 1.898 129 A HA -0.038 4.276 4.320 -0.010 0.000 0.216 129 A C 2.086 179.628 177.584 -0.071 0.000 1.181 129 A CA 1.460 53.457 52.037 -0.068 0.000 0.620 129 A CB -0.740 18.194 19.000 -0.111 0.000 0.819 129 A HN 0.573 nan 8.150 nan 0.000 0.442 130 Y N 0.226 120.549 120.300 0.037 0.000 2.293 130 Y HA -0.175 4.367 4.550 -0.013 0.000 0.291 130 Y C 2.797 178.771 175.900 0.123 0.000 1.137 130 Y CA 1.622 59.800 58.100 0.129 0.000 1.202 130 Y CB 0.013 38.642 38.460 0.281 0.000 0.990 130 Y HN 0.317 nan 8.280 nan 0.000 0.537 131 Q N 0.362 120.293 119.800 0.217 0.000 2.124 131 Q HA -0.190 4.144 4.340 -0.010 0.000 0.202 131 Q C 2.040 178.097 176.000 0.094 0.000 0.977 131 Q CA 1.299 57.193 55.803 0.152 0.000 0.850 131 Q CB -0.249 28.556 28.738 0.112 0.000 0.901 131 Q HN 0.492 nan 8.270 nan 0.000 0.429 132 K N -0.020 120.412 120.400 0.053 0.000 2.057 132 K HA -0.086 4.228 4.320 -0.010 0.000 0.207 132 K C 2.206 178.807 176.600 0.003 0.000 1.049 132 K CA 1.109 57.406 56.287 0.017 0.000 0.931 132 K CB 0.029 32.520 32.500 -0.015 0.000 0.714 132 K HN -0.017 nan 8.250 nan 0.000 0.440 133 V N 0.698 120.601 119.914 -0.018 0.000 2.261 133 V HA -0.224 3.890 4.120 -0.010 0.000 0.246 133 V C 2.236 178.356 176.094 0.044 0.000 1.047 133 V CA 1.459 63.733 62.300 -0.044 0.000 1.015 133 V CB -0.321 31.417 31.823 -0.142 0.000 0.642 133 V HN 0.097 nan 8.190 nan 0.000 0.446 134 V N 0.180 120.187 119.914 0.155 0.000 2.287 134 V HA -0.307 3.807 4.120 -0.010 0.000 0.248 134 V C 2.710 178.858 176.094 0.090 0.000 1.053 134 V CA 2.258 64.673 62.300 0.192 0.000 1.027 134 V CB -0.992 30.958 31.823 0.211 0.000 0.646 134 V HN 0.574 nan 8.190 nan 0.000 0.447 135 A N 0.080 122.939 122.820 0.065 0.000 1.858 135 A HA -0.123 4.191 4.320 -0.010 0.000 0.216 135 A C 2.436 180.024 177.584 0.006 0.000 1.190 135 A CA 2.063 54.121 52.037 0.035 0.000 0.617 135 A CB -1.381 17.640 19.000 0.035 0.000 0.827 135 A HN 0.547 nan 8.150 nan 0.000 0.443 136 G N -0.560 108.238 108.800 -0.004 0.000 2.446 136 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.217 136 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.217 136 G C 1.525 176.383 174.900 -0.070 0.000 1.168 136 G CA 1.387 46.470 45.100 -0.028 0.000 0.771 136 G HN 0.345 nan 8.290 nan 0.000 0.551 137 V N 1.504 121.358 119.914 -0.101 0.000 2.343 137 V HA -0.123 3.991 4.120 -0.010 0.000 0.247 137 V C 3.322 179.230 176.094 -0.312 0.000 1.051 137 V CA 2.001 64.138 62.300 -0.272 0.000 1.036 137 V CB -0.848 30.828 31.823 -0.245 0.000 0.654 137 V HN 0.497 nan 8.190 nan 0.000 0.451 138 A N 0.146 122.882 122.820 -0.141 0.000 1.902 138 A HA -0.247 4.067 4.320 -0.010 0.000 0.217 138 A C 2.116 179.666 177.584 -0.058 0.000 1.181 138 A CA 2.080 54.074 52.037 -0.072 0.000 0.623 138 A CB -0.729 18.300 19.000 0.049 0.000 0.818 138 A HN 0.645 nan 8.150 nan 0.000 0.443 139 N N 0.085 118.761 118.700 -0.040 0.000 2.120 139 N HA -0.143 4.591 4.740 -0.010 0.000 0.188 139 N C 2.020 177.536 175.510 0.009 0.000 1.024 139 N CA 1.300 54.349 53.050 -0.001 0.000 0.852 139 N CB -0.240 38.251 38.487 0.006 0.000 1.003 139 N HN 0.500 nan 8.380 nan 0.000 0.424 140 A N 1.486 124.276 122.820 -0.051 0.000 1.898 140 A HA -0.037 4.277 4.320 -0.010 0.000 0.216 140 A C 2.249 179.818 177.584 -0.025 0.000 1.181 140 A CA 0.804 52.834 52.037 -0.012 0.000 0.620 140 A CB -0.654 18.364 19.000 0.031 0.000 0.819 140 A HN 0.172 nan 8.150 nan 0.000 0.442 141 L N -1.001 120.061 121.223 -0.268 0.000 2.201 141 L HA -0.127 4.207 4.340 -0.010 0.000 0.212 141 L C 2.687 179.564 176.870 0.012 0.000 1.105 141 L CA 0.889 55.504 54.840 -0.375 0.000 0.775 141 L CB -0.161 41.222 42.059 -1.127 0.000 0.913 141 L HN 0.444 nan 8.230 nan 0.000 0.440 142 A N -2.084 120.785 122.820 0.082 0.000 2.238 142 A HA -0.130 4.184 4.320 -0.010 0.000 0.210 142 A C 2.073 179.810 177.584 0.255 0.000 1.179 142 A CA 0.132 52.239 52.037 0.117 0.000 0.827 142 A CB -0.660 18.316 19.000 -0.039 0.000 0.856 142 A HN 0.467 nan 8.150 nan 0.000 0.488 143 H N 0.848 120.010 119.070 0.154 0.000 2.387 143 H HA -0.060 4.488 4.556 -0.012 0.000 0.299 143 H C 0.448 175.890 175.328 0.190 0.000 1.099 143 H CA 1.578 57.709 56.048 0.139 0.000 1.315 143 H CB 0.165 29.979 29.762 0.087 0.000 1.380 143 H HN 0.197 nan 8.280 nan 0.000 0.513 144 K N 0.765 121.249 120.400 0.141 0.000 2.469 144 K HA 0.022 4.336 4.320 -0.010 0.000 0.201 144 K C -0.567 176.146 176.600 0.188 0.000 1.028 144 K CA -0.244 56.083 56.287 0.066 0.000 1.170 144 K CB -0.374 32.190 32.500 0.106 0.000 0.874 144 K HN 0.235 nan 8.250 nan 0.000 0.507 145 Y N 1.598 121.943 120.300 0.076 0.000 2.346 145 Y HA 0.078 4.630 4.550 0.003 0.000 0.330 145 Y C 1.066 177.016 175.900 0.084 0.000 1.178 145 Y CA -0.112 58.025 58.100 0.061 0.000 1.331 145 Y CB 0.541 39.021 38.460 0.033 0.000 1.253 145 Y HN 0.292 nan 8.280 nan 0.000 0.529 146 H N 0.000 119.131 119.070 0.102 0.000 2.539 146 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 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