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 1yev_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 H N 4.106 123.152 119.070 -0.041 0.000 3.392 2 H HA 0.223 4.777 4.556 -0.003 0.000 0.253 2 H C -1.244 174.057 175.328 -0.045 0.000 1.682 2 H CA 0.097 56.122 56.048 -0.038 0.000 1.535 2 H CB 0.316 30.060 29.762 -0.030 0.000 1.823 2 H HN 0.406 nan 8.280 nan 0.000 0.576 3 L N 4.777 125.923 121.223 -0.129 0.000 2.264 3 L HA 0.076 4.414 4.340 -0.002 0.000 0.287 3 L C 0.990 177.764 176.870 -0.161 0.000 1.039 3 L CA -0.308 54.464 54.840 -0.114 0.000 0.829 3 L CB 0.960 42.952 42.059 -0.112 0.000 1.211 3 L HN 0.521 nan 8.230 nan 0.000 0.427 4 T N 2.162 116.647 114.554 -0.117 0.000 2.724 4 T HA 0.134 4.483 4.350 -0.002 0.000 0.324 4 T C -1.669 172.977 174.700 -0.090 0.000 1.071 4 T CA -0.823 61.213 62.100 -0.107 0.000 1.061 4 T CB 0.275 69.118 68.868 -0.041 0.000 0.990 4 T HN 0.448 nan 8.240 nan 0.000 0.543 5 P HA -0.000 nan 4.420 nan 0.000 0.218 5 P C 1.634 178.904 177.300 -0.051 0.000 1.149 5 P CA 0.731 63.794 63.100 -0.062 0.000 0.817 5 P CB 0.086 31.756 31.700 -0.050 0.000 0.785 6 E N -0.040 120.135 120.200 -0.042 0.000 2.072 6 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 6 E C 1.912 178.487 176.600 -0.041 0.000 0.982 6 E CA 0.967 57.347 56.400 -0.033 0.000 0.803 6 E CB -0.232 29.454 29.700 -0.024 0.000 0.755 6 E HN 0.433 nan 8.360 nan 0.000 0.453 7 E N 0.876 121.045 120.200 -0.050 0.000 2.058 7 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 7 E C 2.141 178.688 176.600 -0.089 0.000 0.997 7 E CA 1.241 57.602 56.400 -0.065 0.000 0.801 7 E CB -0.134 29.527 29.700 -0.065 0.000 0.746 7 E HN 0.068 nan 8.360 nan 0.000 0.450 8 K N 1.020 121.365 120.400 -0.090 0.000 2.032 8 K HA -0.172 4.146 4.320 -0.002 0.000 0.209 8 K C 2.374 178.932 176.600 -0.070 0.000 1.048 8 K CA 1.698 57.925 56.287 -0.100 0.000 0.927 8 K CB -0.246 32.198 32.500 -0.094 0.000 0.712 8 K HN -0.068 nan 8.250 nan 0.000 0.441 9 S N -0.199 115.472 115.700 -0.048 0.000 2.359 9 S HA -0.213 4.255 4.470 -0.002 0.000 0.222 9 S C 1.992 176.588 174.600 -0.007 0.000 1.038 9 S CA 1.570 59.756 58.200 -0.023 0.000 1.051 9 S CB -0.642 62.546 63.200 -0.019 0.000 0.944 9 S HN 0.538 nan 8.310 nan 0.000 0.433 10 A N 0.731 123.542 122.820 -0.014 0.000 1.883 10 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 10 A C 2.364 179.977 177.584 0.047 0.000 1.186 10 A CA 2.047 54.089 52.037 0.008 0.000 0.624 10 A CB -1.230 17.764 19.000 -0.011 0.000 0.822 10 A HN 0.448 nan 8.150 nan 0.000 0.444 11 V N -0.671 119.222 119.914 -0.035 0.000 2.233 11 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 11 V C 2.769 178.923 176.094 0.099 0.000 1.050 11 V CA 2.630 64.866 62.300 -0.108 0.000 1.010 11 V CB -1.293 30.295 31.823 -0.392 0.000 0.637 11 V HN 0.618 nan 8.190 nan 0.000 0.444 12 T N 0.005 114.584 114.554 0.042 0.000 2.652 12 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 12 T C 2.028 176.824 174.700 0.161 0.000 1.039 12 T CA 1.879 64.044 62.100 0.107 0.000 1.153 12 T CB -0.578 68.311 68.868 0.035 0.000 0.863 12 T HN 0.593 nan 8.240 nan 0.000 0.428 13 A N 1.471 124.352 122.820 0.101 0.000 1.881 13 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 13 A C 2.229 179.884 177.584 0.118 0.000 1.215 13 A CA 2.035 54.125 52.037 0.088 0.000 0.648 13 A CB -1.194 17.837 19.000 0.052 0.000 0.832 13 A HN 0.415 nan 8.150 nan 0.000 0.455 14 L N -1.159 120.151 121.223 0.145 0.000 1.971 14 L HA -0.196 4.142 4.340 -0.002 0.000 0.215 14 L C 2.366 179.349 176.870 0.188 0.000 1.072 14 L CA 2.272 57.168 54.840 0.094 0.000 0.758 14 L CB -0.949 41.252 42.059 0.238 0.000 0.889 14 L HN 0.696 nan 8.230 nan 0.000 0.433 15 W N 0.217 121.624 121.300 0.178 0.000 2.331 15 W HA -0.205 4.453 4.660 -0.003 0.000 0.291 15 W C 1.997 178.605 176.519 0.149 0.000 1.214 15 W CA 1.375 58.840 57.345 0.200 0.000 1.228 15 W CB -0.404 29.189 29.460 0.223 0.000 1.135 15 W HN 0.415 nan 8.180 nan 0.000 0.537 16 G N 0.530 109.459 108.800 0.215 0.000 2.479 16 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 16 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 16 G C 1.374 176.302 174.900 0.048 0.000 1.115 16 G CA 0.733 45.900 45.100 0.112 0.000 0.757 16 G HN 0.294 nan 8.290 nan 0.000 0.560 17 K N -0.165 120.277 120.400 0.070 0.000 2.404 17 K HA 0.248 4.567 4.320 -0.002 0.000 0.194 17 K C -0.036 176.623 176.600 0.099 0.000 1.023 17 K CA -0.308 56.051 56.287 0.120 0.000 1.094 17 K CB 1.070 33.726 32.500 0.259 0.000 0.841 17 K HN 0.108 nan 8.250 nan 0.000 0.523 18 V N 3.032 122.897 119.914 -0.083 0.000 2.488 18 V HA 0.011 4.129 4.120 -0.002 0.000 0.277 18 V C 0.115 176.057 176.094 -0.254 0.000 1.046 18 V CA -0.831 61.327 62.300 -0.237 0.000 0.986 18 V CB 0.815 32.177 31.823 -0.769 0.000 0.989 18 V HN 0.266 nan 8.190 nan 0.000 0.475 19 N N 4.828 123.431 118.700 -0.161 0.000 2.402 19 N HA 0.042 4.780 4.740 -0.002 0.000 0.259 19 N C 0.939 176.363 175.510 -0.144 0.000 1.167 19 N CA 0.051 53.032 53.050 -0.116 0.000 0.949 19 N CB 1.523 39.974 38.487 -0.061 0.000 1.212 19 N HN 0.515 nan 8.380 nan 0.000 0.493 20 V N 1.296 121.133 119.914 -0.128 0.000 2.358 20 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 20 V C 1.509 177.584 176.094 -0.032 0.000 1.047 20 V CA 1.452 63.703 62.300 -0.081 0.000 1.035 20 V CB -0.543 31.297 31.823 0.029 0.000 0.658 20 V HN 0.355 nan 8.190 nan 0.000 0.452 21 D N 0.570 120.958 120.400 -0.019 0.000 2.127 21 D HA -0.219 4.419 4.640 -0.002 0.000 0.190 21 D C 2.238 178.528 176.300 -0.017 0.000 1.000 21 D CA 2.306 56.302 54.000 -0.007 0.000 0.839 21 D CB -0.261 40.535 40.800 -0.006 0.000 0.955 21 D HN 0.705 nan 8.370 nan 0.000 0.446 22 E N -0.297 119.886 120.200 -0.028 0.000 2.072 22 E HA -0.083 4.265 4.350 -0.002 0.000 0.190 22 E C 2.154 178.725 176.600 -0.048 0.000 0.982 22 E CA 0.319 56.710 56.400 -0.016 0.000 0.803 22 E CB 0.233 29.942 29.700 0.015 0.000 0.755 22 E HN 0.007 nan 8.360 nan 0.000 0.453 23 V N 0.364 120.206 119.914 -0.121 0.000 2.515 23 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 23 V C 2.237 178.262 176.094 -0.116 0.000 1.058 23 V CA 1.809 63.978 62.300 -0.218 0.000 1.064 23 V CB -0.652 30.971 31.823 -0.332 0.000 0.675 23 V HN 0.427 nan 8.190 nan 0.000 0.461 24 G N 0.102 108.868 108.800 -0.057 0.000 2.402 24 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.216 24 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.216 24 G C 1.633 176.527 174.900 -0.011 0.000 1.162 24 G CA 0.889 45.979 45.100 -0.018 0.000 0.777 24 G HN 0.558 nan 8.290 nan 0.000 0.539 25 G N 0.464 109.258 108.800 -0.010 0.000 2.459 25 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.217 25 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.217 25 G C 1.625 176.524 174.900 -0.002 0.000 1.183 25 G CA 1.112 46.212 45.100 0.000 0.000 0.776 25 G HN 0.380 nan 8.290 nan 0.000 0.552 26 E N 0.617 120.810 120.200 -0.011 0.000 2.085 26 E HA -0.127 4.221 4.350 -0.002 0.000 0.194 26 E C 2.969 179.557 176.600 -0.020 0.000 0.994 26 E CA 1.089 57.485 56.400 -0.007 0.000 0.801 26 E CB -0.301 29.398 29.700 -0.002 0.000 0.743 26 E HN 0.349 nan 8.360 nan 0.000 0.453 27 A N 0.989 123.787 122.820 -0.037 0.000 1.873 27 A HA -0.162 4.156 4.320 -0.002 0.000 0.215 27 A C 2.217 179.805 177.584 0.006 0.000 1.186 27 A CA 1.174 53.194 52.037 -0.030 0.000 0.616 27 A CB -0.614 18.354 19.000 -0.054 0.000 0.823 27 A HN 0.243 nan 8.150 nan 0.000 0.442 28 L N -0.003 121.228 121.223 0.013 0.000 2.056 28 L HA 0.036 4.374 4.340 -0.002 0.000 0.207 28 L C 2.449 179.325 176.870 0.011 0.000 1.078 28 L CA 2.114 56.969 54.840 0.025 0.000 0.749 28 L CB -0.983 41.099 42.059 0.037 0.000 0.901 28 L HN 0.325 nan 8.230 nan 0.000 0.433 29 G N -0.653 108.152 108.800 0.008 0.000 2.491 29 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.218 29 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.218 29 G C 1.747 176.652 174.900 0.008 0.000 1.180 29 G CA 0.892 45.997 45.100 0.007 0.000 0.774 29 G HN 0.382 nan 8.290 nan 0.000 0.562 30 R N -0.492 120.011 120.500 0.004 0.000 2.120 30 R HA 0.024 4.363 4.340 -0.002 0.000 0.234 30 R C 2.511 178.829 176.300 0.031 0.000 1.123 30 R CA 0.945 57.042 56.100 -0.005 0.000 0.975 30 R CB -0.446 29.841 30.300 -0.020 0.000 0.866 30 R HN 0.397 nan 8.270 nan 0.000 0.446 31 L N 1.102 122.374 121.223 0.081 0.000 2.012 31 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 31 L C 1.902 178.872 176.870 0.168 0.000 1.073 31 L CA 1.723 56.669 54.840 0.176 0.000 0.748 31 L CB -0.220 41.940 42.059 0.168 0.000 0.891 31 L HN 0.104 nan 8.230 nan 0.000 0.431 32 L N -1.885 119.397 121.223 0.098 0.000 2.217 32 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 32 L C 2.250 179.155 176.870 0.058 0.000 1.107 32 L CA 0.383 55.281 54.840 0.096 0.000 0.783 32 L CB -0.508 41.582 42.059 0.052 0.000 0.919 32 L HN 0.128 nan 8.230 nan 0.000 0.442 33 V N -1.093 118.831 119.914 0.017 0.000 2.379 33 V HA -0.131 3.988 4.120 -0.002 0.000 0.243 33 V C 2.272 178.319 176.094 -0.078 0.000 1.035 33 V CA 1.048 63.336 62.300 -0.021 0.000 1.035 33 V CB 0.286 32.088 31.823 -0.034 0.000 0.673 33 V HN 0.142 nan 8.190 nan 0.000 0.457 34 V N -1.333 118.494 119.914 -0.145 0.000 2.667 34 V HA -0.098 4.021 4.120 -0.002 0.000 0.252 34 V C 0.631 176.383 176.094 -0.570 0.000 1.065 34 V CA 1.291 63.364 62.300 -0.377 0.000 1.083 34 V CB -0.545 30.963 31.823 -0.525 0.000 0.692 34 V HN 0.619 nan 8.190 nan 0.000 0.468 35 Y N -0.479 119.841 120.300 0.034 0.000 2.662 35 Y HA 0.393 4.941 4.550 -0.003 0.000 0.358 35 Y C -1.931 174.004 175.900 0.059 0.000 1.041 35 Y CA -2.849 55.278 58.100 0.045 0.000 1.184 35 Y CB 0.593 39.086 38.460 0.055 0.000 1.114 35 Y HN 0.158 nan 8.280 nan 0.000 0.650 36 P HA -0.170 nan 4.420 nan 0.000 0.228 36 P C 1.186 178.548 177.300 0.104 0.000 1.151 36 P CA 1.262 64.419 63.100 0.094 0.000 0.770 36 P CB 0.393 32.120 31.700 0.046 0.000 0.786 37 E N 0.243 120.516 120.200 0.122 0.000 2.204 37 E HA -0.149 4.199 4.350 -0.002 0.000 0.195 37 E C 1.177 177.839 176.600 0.104 0.000 0.990 37 E CA 1.743 58.194 56.400 0.084 0.000 0.821 37 E CB -1.789 27.959 29.700 0.080 0.000 0.750 37 E HN 0.324 nan 8.360 nan 0.000 0.477 38 T N -1.776 112.907 114.554 0.215 0.000 3.284 38 T HA 0.064 4.413 4.350 -0.002 0.000 0.252 38 T C 1.478 176.414 174.700 0.394 0.000 1.144 38 T CA 0.219 62.538 62.100 0.364 0.000 1.021 38 T CB 0.048 69.155 68.868 0.398 0.000 0.984 38 T HN 0.148 nan 8.240 nan 0.000 0.545 39 Q N 0.637 120.565 119.800 0.213 0.000 2.389 39 Q HA 0.069 4.408 4.340 -0.002 0.000 0.204 39 Q C 2.380 178.412 176.000 0.054 0.000 0.944 39 Q CA 0.210 56.133 55.803 0.201 0.000 0.908 39 Q CB 0.019 28.823 28.738 0.110 0.000 1.002 39 Q HN 0.412 nan 8.270 nan 0.000 0.493 40 R N 0.303 120.723 120.500 -0.133 0.000 2.285 40 R HA -0.090 4.248 4.340 -0.002 0.000 0.213 40 R C 0.736 176.730 176.300 -0.510 0.000 1.068 40 R CA 1.208 57.105 56.100 -0.338 0.000 1.004 40 R CB -0.593 29.445 30.300 -0.437 0.000 0.873 40 R HN 0.214 nan 8.270 nan 0.000 0.467 41 F N -0.391 119.395 119.950 -0.274 0.000 2.698 41 F HA 0.257 4.784 4.527 -0.000 0.000 0.295 41 F C 0.572 175.823 175.800 -0.915 0.000 1.124 41 F CA 0.115 57.746 58.000 -0.614 0.000 1.426 41 F CB 0.083 38.577 39.000 -0.843 0.000 1.120 41 F HN -0.139 nan 8.300 nan 0.000 0.583 42 F N 0.058 119.919 119.950 -0.150 0.000 2.908 42 F HA 0.215 4.740 4.527 -0.003 0.000 0.328 42 F C 1.509 177.131 175.800 -0.296 0.000 1.211 42 F CA -0.816 56.898 58.000 -0.478 0.000 1.291 42 F CB -0.830 37.678 39.000 -0.821 0.000 0.962 42 F HN 0.023 nan 8.300 nan 0.000 0.505 43 E N -0.352 119.816 120.200 -0.053 0.000 2.209 43 E HA -0.219 4.129 4.350 -0.002 0.000 0.196 43 E C 1.977 178.621 176.600 0.074 0.000 0.993 43 E CA 1.495 57.901 56.400 0.011 0.000 0.819 43 E CB -0.381 29.308 29.700 -0.017 0.000 0.745 43 E HN 0.385 nan 8.360 nan 0.000 0.477 44 S N -0.063 115.692 115.700 0.092 0.000 2.603 44 S HA -0.032 4.436 4.470 -0.002 0.000 0.229 44 S C 1.068 175.896 174.600 0.380 0.000 0.972 44 S CA 0.003 58.315 58.200 0.187 0.000 0.935 44 S CB -0.374 62.934 63.200 0.179 0.000 0.769 44 S HN 0.178 nan 8.310 nan 0.000 0.536 45 F N 2.394 122.399 119.950 0.091 0.000 2.797 45 F HA 0.407 4.932 4.527 -0.002 0.000 0.302 45 F C 1.947 177.775 175.800 0.046 0.000 1.130 45 F CA -0.587 57.454 58.000 0.069 0.000 1.387 45 F CB -0.608 38.435 39.000 0.071 0.000 1.107 45 F HN 0.482 nan 8.300 nan 0.000 0.577 46 G N 0.179 109.108 108.800 0.215 0.000 2.520 46 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.248 46 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.248 46 G C -0.521 174.443 174.900 0.107 0.000 1.161 46 G CA -0.231 44.943 45.100 0.123 0.000 0.946 46 G HN 0.164 nan 8.290 nan 0.000 0.565 47 D N 1.539 121.986 120.400 0.078 0.000 2.363 47 D HA 0.420 5.059 4.640 -0.002 0.000 0.263 47 D C 1.151 177.492 176.300 0.069 0.000 1.258 47 D CA 0.219 54.255 54.000 0.061 0.000 0.907 47 D CB 0.033 40.858 40.800 0.041 0.000 1.107 47 D HN 0.452 nan 8.370 nan 0.000 0.495 48 L N 2.825 124.087 121.223 0.065 0.000 3.202 48 L HA 0.100 4.438 4.340 -0.002 0.000 0.278 48 L C 1.595 178.490 176.870 0.041 0.000 1.268 48 L CA -0.186 54.692 54.840 0.063 0.000 1.034 48 L CB 0.259 42.365 42.059 0.080 0.000 1.407 48 L HN 0.280 nan 8.230 nan 0.000 0.581 49 S N -1.972 113.747 115.700 0.031 0.000 2.496 49 S HA 0.034 4.502 4.470 -0.002 0.000 0.224 49 S C 1.008 175.616 174.600 0.014 0.000 0.996 49 S CA 0.435 58.648 58.200 0.021 0.000 0.927 49 S CB -0.203 63.008 63.200 0.018 0.000 0.774 49 S HN 0.491 nan 8.310 nan 0.000 0.524 50 T N -2.573 111.989 114.554 0.013 0.000 2.887 50 T HA 0.581 4.929 4.350 -0.002 0.000 0.292 50 T C -2.708 171.995 174.700 0.005 0.000 1.087 50 T CA -1.817 60.287 62.100 0.006 0.000 1.009 50 T CB 1.349 70.219 68.868 0.003 0.000 1.203 50 T HN -0.250 nan 8.240 nan 0.000 0.518 51 P HA -0.060 nan 4.420 nan 0.000 0.215 51 P C 0.894 178.193 177.300 -0.002 0.000 1.157 51 P CA 1.168 64.264 63.100 -0.006 0.000 0.874 51 P CB -0.003 31.688 31.700 -0.015 0.000 0.790 52 D N -0.788 119.612 120.400 -0.001 0.000 2.117 52 D HA -0.089 4.549 4.640 -0.002 0.000 0.198 52 D C 2.008 178.311 176.300 0.005 0.000 0.982 52 D CA 1.442 55.443 54.000 0.000 0.000 0.828 52 D CB -0.877 39.922 40.800 -0.001 0.000 0.967 52 D HN 0.056 nan 8.370 nan 0.000 0.464 53 A N 0.651 123.477 122.820 0.010 0.000 1.978 53 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 53 A C 2.476 180.074 177.584 0.024 0.000 1.170 53 A CA 1.203 53.249 52.037 0.017 0.000 0.636 53 A CB -0.530 18.482 19.000 0.021 0.000 0.810 53 A HN 0.159 nan 8.150 nan 0.000 0.448 54 V N -0.539 119.389 119.914 0.023 0.000 2.331 54 V HA -0.168 3.951 4.120 -0.002 0.000 0.242 54 V C 2.587 178.693 176.094 0.021 0.000 1.034 54 V CA 1.704 64.023 62.300 0.031 0.000 1.027 54 V CB -0.528 31.310 31.823 0.026 0.000 0.667 54 V HN 0.467 nan 8.190 nan 0.000 0.457 55 M N 0.643 120.249 119.600 0.010 0.000 2.229 55 M HA -0.019 4.459 4.480 -0.002 0.000 0.264 55 M C 2.057 178.358 176.300 0.003 0.000 1.063 55 M CA 1.866 57.170 55.300 0.005 0.000 1.114 55 M CB -1.574 31.027 32.600 0.001 0.000 1.387 55 M HN 0.433 nan 8.290 nan 0.000 0.420 56 G N -0.090 108.711 108.800 0.002 0.000 3.042 56 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.212 56 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.212 56 G C 0.601 175.496 174.900 -0.008 0.000 1.166 56 G CA -0.265 44.833 45.100 -0.003 0.000 0.767 56 G HN 0.375 nan 8.290 nan 0.000 0.546 57 N N 1.272 119.970 118.700 -0.004 0.000 2.468 57 N HA 0.094 4.833 4.740 -0.002 0.000 0.265 57 N C -1.505 173.976 175.510 -0.049 0.000 1.199 57 N CA -1.407 51.633 53.050 -0.016 0.000 0.928 57 N CB 2.021 40.512 38.487 0.007 0.000 1.059 57 N HN -0.100 nan 8.380 nan 0.000 0.467 58 P HA -0.045 nan 4.420 nan 0.000 0.221 58 P C 0.684 177.901 177.300 -0.138 0.000 1.150 58 P CA 1.322 64.376 63.100 -0.076 0.000 0.800 58 P CB 0.379 32.042 31.700 -0.061 0.000 0.787 59 K N -0.755 119.499 120.400 -0.243 0.000 2.167 59 K HA -0.001 4.318 4.320 -0.002 0.000 0.203 59 K C 1.867 178.128 176.600 -0.566 0.000 1.052 59 K CA 0.756 56.737 56.287 -0.510 0.000 0.956 59 K CB -0.468 31.555 32.500 -0.794 0.000 0.735 59 K HN -0.004 nan 8.250 nan 0.000 0.451 60 V N 1.949 121.696 119.914 -0.279 0.000 2.307 60 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 60 V C 1.941 178.035 176.094 0.000 0.000 1.045 60 V CA 1.697 63.978 62.300 -0.032 0.000 1.024 60 V CB -0.330 31.520 31.823 0.045 0.000 0.651 60 V HN 0.270 nan 8.190 nan 0.000 0.449 61 K N 0.604 120.986 120.400 -0.030 0.000 2.057 61 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 61 K C 2.317 178.917 176.600 0.001 0.000 1.049 61 K CA 1.544 57.826 56.287 -0.009 0.000 0.931 61 K CB -0.484 32.006 32.500 -0.017 0.000 0.714 61 K HN 0.455 nan 8.250 nan 0.000 0.440 62 A N 1.004 123.812 122.820 -0.018 0.000 1.902 62 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 62 A C 1.974 179.599 177.584 0.068 0.000 1.181 62 A CA 1.807 53.848 52.037 0.007 0.000 0.623 62 A CB -0.708 18.279 19.000 -0.020 0.000 0.818 62 A HN 0.348 nan 8.150 nan 0.000 0.443 63 H N -0.515 118.555 119.070 0.000 0.000 2.389 63 H HA 0.034 4.588 4.556 -0.002 0.000 0.299 63 H C 2.201 177.592 175.328 0.105 0.000 1.081 63 H CA 1.582 57.696 56.048 0.110 0.000 1.345 63 H CB -0.483 29.436 29.762 0.261 0.000 1.393 63 H HN 0.356 nan 8.280 nan 0.000 0.520 64 G N 0.324 109.173 108.800 0.082 0.000 2.422 64 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.218 64 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.218 64 G C 1.696 176.599 174.900 0.006 0.000 1.146 64 G CA 0.854 45.970 45.100 0.028 0.000 0.769 64 G HN 0.460 nan 8.290 nan 0.000 0.547 65 K N 0.571 120.980 120.400 0.014 0.000 2.057 65 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 65 K C 2.375 178.994 176.600 0.032 0.000 1.049 65 K CA 1.485 57.788 56.287 0.027 0.000 0.931 65 K CB -0.232 32.282 32.500 0.025 0.000 0.714 65 K HN 0.259 nan 8.250 nan 0.000 0.440 66 K N 0.432 120.828 120.400 -0.006 0.000 2.009 66 K HA -0.139 4.180 4.320 -0.002 0.000 0.210 66 K C 1.956 178.552 176.600 -0.008 0.000 1.049 66 K CA 1.739 58.015 56.287 -0.018 0.000 0.929 66 K CB -0.092 32.357 32.500 -0.086 0.000 0.714 66 K HN 0.033 nan 8.250 nan 0.000 0.440 67 V N 1.782 121.648 119.914 -0.080 0.000 2.287 67 V HA -0.281 3.837 4.120 -0.002 0.000 0.248 67 V C 2.365 178.550 176.094 0.152 0.000 1.053 67 V CA 1.473 63.787 62.300 0.023 0.000 1.027 67 V CB -0.371 31.456 31.823 0.006 0.000 0.646 67 V HN 0.414 nan 8.190 nan 0.000 0.447 68 L N 0.330 121.641 121.223 0.146 0.000 2.156 68 L HA -0.047 4.291 4.340 -0.002 0.000 0.208 68 L C 2.527 179.602 176.870 0.341 0.000 1.095 68 L CA 2.058 57.054 54.840 0.259 0.000 0.770 68 L CB -1.531 40.642 42.059 0.190 0.000 0.914 68 L HN 0.484 nan 8.230 nan 0.000 0.439 69 G N -0.725 108.211 108.800 0.227 0.000 2.422 69 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 69 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 69 G C 1.720 176.745 174.900 0.208 0.000 1.146 69 G CA 0.794 46.022 45.100 0.213 0.000 0.769 69 G HN 0.485 nan 8.290 nan 0.000 0.547 70 A N 0.302 123.249 122.820 0.210 0.000 1.898 70 A HA 0.130 4.449 4.320 -0.002 0.000 0.216 70 A C 2.138 179.898 177.584 0.294 0.000 1.181 70 A CA 1.306 53.471 52.037 0.214 0.000 0.620 70 A CB -0.531 18.629 19.000 0.266 0.000 0.819 70 A HN 0.344 nan 8.150 nan 0.000 0.442 71 F N 0.871 120.941 119.950 0.199 0.000 2.126 71 F HA -0.186 4.339 4.527 -0.002 0.000 0.299 71 F C 2.713 178.530 175.800 0.028 0.000 1.096 71 F CA 1.856 59.942 58.000 0.143 0.000 1.255 71 F CB -0.225 38.829 39.000 0.090 0.000 0.997 71 F HN 0.209 nan 8.300 nan 0.000 0.479 72 S N 0.055 115.918 115.700 0.272 0.000 2.359 72 S HA -0.240 4.229 4.470 -0.002 0.000 0.224 72 S C 1.673 176.276 174.600 0.004 0.000 1.035 72 S CA 1.606 59.902 58.200 0.161 0.000 1.018 72 S CB -0.486 62.944 63.200 0.384 0.000 0.876 72 S HN 0.441 nan 8.310 nan 0.000 0.448 73 D N 0.780 121.194 120.400 0.022 0.000 2.116 73 D HA -0.094 4.544 4.640 -0.002 0.000 0.193 73 D C 2.114 178.375 176.300 -0.066 0.000 0.998 73 D CA 1.373 55.361 54.000 -0.020 0.000 0.836 73 D CB -0.981 39.750 40.800 -0.116 0.000 0.951 73 D HN 0.478 nan 8.370 nan 0.000 0.449 74 G N 1.073 109.761 108.800 -0.187 0.000 2.476 74 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 74 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 74 G C 1.723 176.501 174.900 -0.204 0.000 1.164 74 G CA 0.440 45.431 45.100 -0.182 0.000 0.768 74 G HN 0.285 nan 8.290 nan 0.000 0.560 75 L N 0.585 121.609 121.223 -0.332 0.000 2.353 75 L HA -0.017 4.322 4.340 -0.002 0.000 0.220 75 L C 3.071 179.804 176.870 -0.227 0.000 1.133 75 L CA 0.848 55.485 54.840 -0.339 0.000 0.798 75 L CB -0.365 41.402 42.059 -0.486 0.000 0.922 75 L HN 0.360 nan 8.230 nan 0.000 0.445 76 A N -1.489 121.216 122.820 -0.192 0.000 2.218 76 A HA -0.032 4.287 4.320 -0.002 0.000 0.209 76 A C 0.487 177.741 177.584 -0.552 0.000 1.168 76 A CA 0.408 52.265 52.037 -0.299 0.000 0.804 76 A CB -0.412 18.426 19.000 -0.269 0.000 0.834 76 A HN 0.508 nan 8.150 nan 0.000 0.482 77 H N -1.273 117.707 119.070 -0.151 0.000 2.901 77 H HA 0.333 4.888 4.556 -0.002 0.000 0.227 77 H C 0.735 175.979 175.328 -0.140 0.000 1.390 77 H CA -0.385 55.579 56.048 -0.139 0.000 1.120 77 H CB 0.132 29.797 29.762 -0.161 0.000 2.131 77 H HN 0.198 nan 8.280 nan 0.000 0.549 78 L N -0.040 121.136 121.223 -0.079 0.000 2.349 78 L HA -0.137 4.201 4.340 -0.002 0.000 0.220 78 L C 0.900 177.728 176.870 -0.070 0.000 1.130 78 L CA 1.286 56.069 54.840 -0.095 0.000 0.791 78 L CB 0.140 42.120 42.059 -0.131 0.000 0.918 78 L HN 0.493 nan 8.230 nan 0.000 0.444 79 D N -0.931 119.438 120.400 -0.052 0.000 2.349 79 D HA 0.001 4.639 4.640 -0.002 0.000 0.214 79 D C 0.358 176.638 176.300 -0.034 0.000 1.063 79 D CA 0.373 54.344 54.000 -0.048 0.000 0.847 79 D CB 0.250 41.019 40.800 -0.050 0.000 0.933 79 D HN 0.145 nan 8.370 nan 0.000 0.513 80 N N 0.755 119.442 118.700 -0.021 0.000 2.664 80 N HA 0.127 4.866 4.740 -0.002 0.000 0.287 80 N C 0.901 176.375 175.510 -0.060 0.000 1.869 80 N CA -0.077 52.949 53.050 -0.039 0.000 0.832 80 N CB 0.121 38.588 38.487 -0.034 0.000 1.293 80 N HN -0.086 nan 8.380 nan 0.000 0.498 81 L N 0.108 121.305 121.223 -0.045 0.000 2.093 81 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 81 L C 1.975 178.854 176.870 0.016 0.000 1.085 81 L CA 0.998 55.846 54.840 0.013 0.000 0.755 81 L CB -0.075 42.005 42.059 0.035 0.000 0.904 81 L HN 0.321 nan 8.230 nan 0.000 0.435 82 K N -0.094 120.235 120.400 -0.118 0.000 2.097 82 K HA -0.104 4.214 4.320 -0.002 0.000 0.206 82 K C 2.114 178.661 176.600 -0.088 0.000 1.049 82 K CA 1.347 57.453 56.287 -0.301 0.000 0.933 82 K CB -0.405 31.806 32.500 -0.482 0.000 0.717 82 K HN 0.381 nan 8.250 nan 0.000 0.442 83 G N 0.901 109.661 108.800 -0.067 0.000 2.404 83 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.215 83 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.215 83 G C 1.504 176.348 174.900 -0.094 0.000 1.174 83 G CA 1.055 46.130 45.100 -0.041 0.000 0.780 83 G HN 0.190 nan 8.290 nan 0.000 0.537 84 T N 0.874 115.301 114.554 -0.212 0.000 2.759 84 T HA -0.078 4.271 4.350 -0.002 0.000 0.269 84 T C 1.558 175.993 174.700 -0.442 0.000 1.042 84 T CA 0.908 62.754 62.100 -0.425 0.000 1.140 84 T CB -0.252 68.247 68.868 -0.615 0.000 0.864 84 T HN 0.218 nan 8.240 nan 0.000 0.455 85 F N 0.466 120.392 119.950 -0.041 0.000 2.664 85 F HA 0.546 5.072 4.527 -0.002 0.000 0.303 85 F C 1.952 177.808 175.800 0.093 0.000 1.092 85 F CA -0.922 57.079 58.000 0.001 0.000 1.305 85 F CB -0.493 38.483 39.000 -0.040 0.000 1.054 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.246 123.218 122.820 0.252 0.000 1.877 86 A HA -0.217 4.101 4.320 -0.002 0.000 0.216 86 A C 2.375 180.020 177.584 0.102 0.000 1.186 86 A CA 2.530 54.707 52.037 0.233 0.000 0.620 86 A CB -1.237 17.873 19.000 0.184 0.000 0.822 86 A HN 0.383 nan 8.150 nan 0.000 0.443 87 T N -2.495 112.103 114.554 0.072 0.000 2.904 87 T HA -0.027 4.322 4.350 -0.002 0.000 0.267 87 T C 1.644 176.392 174.700 0.080 0.000 1.059 87 T CA 1.226 63.354 62.100 0.047 0.000 1.137 87 T CB -0.278 68.603 68.868 0.022 0.000 0.879 87 T HN 0.070 nan 8.240 nan 0.000 0.467 88 L N 1.576 122.890 121.223 0.151 0.000 2.093 88 L HA 0.119 4.457 4.340 -0.002 0.000 0.208 88 L C 2.922 179.963 176.870 0.286 0.000 1.085 88 L CA 1.123 56.108 54.840 0.241 0.000 0.755 88 L CB -1.484 40.772 42.059 0.328 0.000 0.904 88 L HN 0.381 nan 8.230 nan 0.000 0.435 89 S N -0.481 115.336 115.700 0.194 0.000 2.353 89 S HA -0.210 4.258 4.470 -0.002 0.000 0.222 89 S C 1.815 176.432 174.600 0.029 0.000 1.035 89 S CA 1.593 59.891 58.200 0.163 0.000 1.025 89 S CB -0.046 63.223 63.200 0.115 0.000 0.902 89 S HN 0.575 nan 8.310 nan 0.000 0.440 90 E N 0.422 120.600 120.200 -0.037 0.000 2.110 90 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 90 E C 2.122 178.639 176.600 -0.138 0.000 0.988 90 E CA 1.110 57.437 56.400 -0.123 0.000 0.804 90 E CB -0.294 29.367 29.700 -0.065 0.000 0.745 90 E HN 0.426 nan 8.360 nan 0.000 0.458 91 L N 0.668 121.853 121.223 -0.063 0.000 1.994 91 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 91 L C 2.111 178.869 176.870 -0.187 0.000 1.071 91 L CA 1.973 56.741 54.840 -0.119 0.000 0.745 91 L CB -0.316 41.682 42.059 -0.102 0.000 0.892 91 L HN 0.049 nan 8.230 nan 0.000 0.431 92 H N -2.060 116.970 119.070 -0.066 0.000 2.421 92 H HA -0.195 4.359 4.556 -0.003 0.000 0.298 92 H C 2.329 177.552 175.328 -0.174 0.000 1.087 92 H CA 1.802 57.846 56.048 -0.008 0.000 1.330 92 H CB -0.451 29.468 29.762 0.262 0.000 1.388 92 H HN 0.566 nan 8.280 nan 0.000 0.526 93 C N 0.360 119.406 119.300 -0.425 0.000 2.587 93 C HA -0.090 4.369 4.460 -0.002 0.000 0.282 93 C C 2.251 176.941 174.990 -0.500 0.000 1.277 93 C CA 1.059 59.559 59.018 -0.863 0.000 1.702 93 C CB -0.458 26.416 27.740 -1.443 0.000 2.113 93 C HN 0.551 nan 8.230 nan 0.000 0.490 94 D N 0.261 120.413 120.400 -0.413 0.000 2.183 94 D HA -0.034 4.604 4.640 -0.002 0.000 0.203 94 D C 2.126 178.172 176.300 -0.423 0.000 0.969 94 D CA 1.045 54.868 54.000 -0.296 0.000 0.842 94 D CB -0.264 40.446 40.800 -0.150 0.000 0.957 94 D HN 0.469 nan 8.370 nan 0.000 0.484 95 K N -0.120 120.014 120.400 -0.443 0.000 2.287 95 K HA 0.248 4.566 4.320 -0.002 0.000 0.199 95 K C 2.082 178.370 176.600 -0.520 0.000 1.061 95 K CA 0.124 56.170 56.287 -0.401 0.000 0.976 95 K CB 0.209 32.581 32.500 -0.213 0.000 0.898 95 K HN 0.163 nan 8.250 nan 0.000 0.492 96 L N 0.359 121.307 121.223 -0.459 0.000 2.513 96 L HA 0.136 4.474 4.340 -0.002 0.000 0.222 96 L C -0.331 176.465 176.870 -0.123 0.000 1.096 96 L CA 0.002 54.685 54.840 -0.261 0.000 0.857 96 L CB -0.382 41.541 42.059 -0.225 0.000 1.026 96 L HN 0.302 nan 8.230 nan 0.000 0.469 97 H N -0.568 118.504 119.070 0.004 0.000 2.692 97 H HA -0.104 4.451 4.556 -0.002 0.000 0.316 97 H C -0.306 175.100 175.328 0.130 0.000 1.176 97 H CA 0.181 56.267 56.048 0.064 0.000 1.142 97 H CB -2.136 27.673 29.762 0.078 0.000 1.475 97 H HN 0.072 nan 8.280 nan 0.000 0.423 98 V N 1.295 121.263 119.914 0.090 0.000 2.385 98 V HA 0.030 4.148 4.120 -0.002 0.000 0.269 98 V C 1.084 177.138 176.094 -0.067 0.000 1.043 98 V CA -0.650 61.556 62.300 -0.156 0.000 0.906 98 V CB 1.691 33.296 31.823 -0.365 0.000 0.995 98 V HN 0.284 nan 8.190 nan 0.000 0.467 99 D N 7.941 128.300 120.400 -0.068 0.000 2.502 99 D HA 0.013 4.652 4.640 -0.002 0.000 0.249 99 D C -1.380 174.605 176.300 -0.524 0.000 1.188 99 D CA -1.353 52.541 54.000 -0.176 0.000 0.890 99 D CB 1.670 42.428 40.800 -0.069 0.000 1.140 99 D HN 0.265 nan 8.370 nan 0.000 0.505 100 P HA -0.135 nan 4.420 nan 0.000 0.223 100 P C 0.978 177.889 177.300 -0.647 0.000 1.144 100 P CA 0.669 63.150 63.100 -1.032 0.000 0.783 100 P CB 0.303 31.577 31.700 -0.711 0.000 0.771 101 E N -0.136 119.831 120.200 -0.389 0.000 2.171 101 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 101 E C 1.511 177.959 176.600 -0.253 0.000 0.997 101 E CA 1.096 57.350 56.400 -0.244 0.000 0.810 101 E CB -1.061 28.542 29.700 -0.162 0.000 0.738 101 E HN 0.466 nan 8.360 nan 0.000 0.467 102 N N -0.076 118.420 118.700 -0.340 0.000 2.289 102 N HA -0.116 4.622 4.740 -0.002 0.000 0.184 102 N C 1.383 176.808 175.510 -0.141 0.000 1.016 102 N CA 0.657 53.563 53.050 -0.241 0.000 0.872 102 N CB -0.183 38.162 38.487 -0.236 0.000 0.973 102 N HN 0.078 nan 8.380 nan 0.000 0.433 103 F N 1.082 120.956 119.950 -0.128 0.000 2.234 103 F HA 0.007 4.533 4.527 -0.002 0.000 0.299 103 F C 2.047 177.792 175.800 -0.092 0.000 1.087 103 F CA 0.698 58.623 58.000 -0.124 0.000 1.340 103 F CB -0.469 38.431 39.000 -0.166 0.000 1.031 103 F HN 0.004 nan 8.300 nan 0.000 0.500 104 R N 0.116 120.646 120.500 0.050 0.000 2.090 104 R HA -0.052 4.286 4.340 -0.002 0.000 0.228 104 R C 2.189 178.468 176.300 -0.034 0.000 1.110 104 R CA 0.974 57.077 56.100 0.006 0.000 0.973 104 R CB -0.643 29.638 30.300 -0.031 0.000 0.869 104 R HN 0.315 nan 8.270 nan 0.000 0.440 105 L N 0.556 121.717 121.223 -0.104 0.000 2.046 105 L HA -0.180 4.158 4.340 -0.002 0.000 0.208 105 L C 2.419 179.261 176.870 -0.046 0.000 1.077 105 L CA 0.787 55.504 54.840 -0.206 0.000 0.747 105 L CB -0.470 41.339 42.059 -0.417 0.000 0.896 105 L HN 0.184 nan 8.230 nan 0.000 0.432 106 L N 0.421 121.657 121.223 0.021 0.000 2.056 106 L HA -0.011 4.327 4.340 -0.002 0.000 0.207 106 L C 2.373 179.267 176.870 0.041 0.000 1.078 106 L CA 2.043 56.921 54.840 0.062 0.000 0.749 106 L CB -1.181 40.936 42.059 0.096 0.000 0.901 106 L HN 0.107 nan 8.230 nan 0.000 0.433 107 G N -0.461 108.369 108.800 0.049 0.000 2.442 107 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 107 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 107 G C 1.427 176.363 174.900 0.062 0.000 1.141 107 G CA 0.944 46.079 45.100 0.059 0.000 0.763 107 G HN 0.477 nan 8.290 nan 0.000 0.554 108 N N 0.042 118.777 118.700 0.059 0.000 2.354 108 N HA -0.028 4.710 4.740 -0.002 0.000 0.179 108 N C 2.293 177.850 175.510 0.078 0.000 1.021 108 N CA 0.588 53.683 53.050 0.076 0.000 0.887 108 N CB -0.103 38.429 38.487 0.074 0.000 0.974 108 N HN 0.190 nan 8.380 nan 0.000 0.437 109 V N 1.366 121.332 119.914 0.086 0.000 2.407 109 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 109 V C 2.319 178.417 176.094 0.006 0.000 1.055 109 V CA 0.932 63.278 62.300 0.077 0.000 1.049 109 V CB -0.417 31.474 31.823 0.113 0.000 0.662 109 V HN 0.177 nan 8.190 nan 0.000 0.455 110 L N -0.110 121.102 121.223 -0.018 0.000 2.083 110 L HA -0.110 4.228 4.340 -0.002 0.000 0.209 110 L C 2.340 179.163 176.870 -0.079 0.000 1.083 110 L CA 1.793 56.588 54.840 -0.076 0.000 0.752 110 L CB -0.453 41.521 42.059 -0.142 0.000 0.899 110 L HN 0.137 nan 8.230 nan 0.000 0.433 111 V N -1.458 118.451 119.914 -0.008 0.000 2.343 111 V HA -0.340 3.778 4.120 -0.002 0.000 0.247 111 V C 2.610 178.632 176.094 -0.120 0.000 1.051 111 V CA 1.794 64.097 62.300 0.005 0.000 1.036 111 V CB -0.777 31.148 31.823 0.171 0.000 0.654 111 V HN 0.610 nan 8.190 nan 0.000 0.451 112 C N -0.628 118.645 119.300 -0.046 0.000 2.413 112 C HA -0.118 4.340 4.460 -0.002 0.000 0.276 112 C C 2.757 177.691 174.990 -0.094 0.000 1.248 112 C CA 0.916 59.902 59.018 -0.054 0.000 1.742 112 C CB -0.860 26.871 27.740 -0.015 0.000 2.017 112 C HN 0.443 nan 8.230 nan 0.000 0.481 113 V N 0.831 120.682 119.914 -0.105 0.000 2.427 113 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 113 V C 2.357 178.348 176.094 -0.171 0.000 1.051 113 V CA 1.651 63.893 62.300 -0.097 0.000 1.048 113 V CB -0.585 31.154 31.823 -0.140 0.000 0.666 113 V HN 0.556 nan 8.190 nan 0.000 0.456 114 L N -0.012 121.027 121.223 -0.306 0.000 2.083 114 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 114 L C 2.711 179.323 176.870 -0.429 0.000 1.083 114 L CA 1.682 56.306 54.840 -0.360 0.000 0.752 114 L CB -0.806 40.846 42.059 -0.679 0.000 0.899 114 L HN 0.393 nan 8.230 nan 0.000 0.433 115 A N -1.258 121.165 122.820 -0.661 0.000 1.930 115 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 115 A C 2.203 179.788 177.584 0.002 0.000 1.175 115 A CA 1.326 53.148 52.037 -0.358 0.000 0.627 115 A CB -0.885 17.998 19.000 -0.194 0.000 0.815 115 A HN 0.482 nan 8.150 nan 0.000 0.443 116 H N -1.508 117.511 119.070 -0.085 0.000 2.319 116 H HA -0.191 4.364 4.556 -0.002 0.000 0.299 116 H C 2.055 177.376 175.328 -0.012 0.000 1.092 116 H CA 1.953 57.988 56.048 -0.021 0.000 1.302 116 H CB -0.166 29.601 29.762 0.008 0.000 1.373 116 H HN 0.701 nan 8.280 nan 0.000 0.497 117 H N -1.427 117.494 119.070 -0.248 0.000 2.395 117 H HA -0.096 4.458 4.556 -0.003 0.000 0.299 117 H C 1.367 176.379 175.328 -0.526 0.000 1.070 117 H CA 1.152 56.910 56.048 -0.482 0.000 1.356 117 H CB 0.201 29.590 29.762 -0.620 0.000 1.401 117 H HN 0.335 nan 8.280 nan 0.000 0.524 118 F N -0.147 119.799 119.950 -0.006 0.000 2.721 118 F HA 0.175 4.701 4.527 -0.003 0.000 0.301 118 F C 1.926 177.747 175.800 0.035 0.000 1.096 118 F CA 0.453 58.462 58.000 0.015 0.000 1.308 118 F CB 0.203 39.240 39.000 0.061 0.000 1.086 118 F HN 0.187 nan 8.300 nan 0.000 0.587 119 G N 2.150 111.047 108.800 0.162 0.000 2.684 119 G HA2 -0.475 3.484 3.960 -0.002 0.000 0.332 119 G HA3 -0.475 3.484 3.960 -0.002 0.000 0.332 119 G C 1.597 176.609 174.900 0.187 0.000 1.306 119 G CA 1.152 46.333 45.100 0.135 0.000 1.002 119 G HN 0.257 nan 8.290 nan 0.000 0.545 120 K N 0.579 121.058 120.400 0.132 0.000 1.976 120 K HA -0.298 4.021 4.320 -0.002 0.000 0.233 120 K C 1.896 178.588 176.600 0.153 0.000 1.032 120 K CA 2.598 58.956 56.287 0.119 0.000 1.032 120 K CB -1.463 31.087 32.500 0.084 0.000 0.733 120 K HN 0.775 nan 8.250 nan 0.000 0.448 121 E N 0.043 120.341 120.200 0.163 0.000 2.368 121 E HA -0.221 4.128 4.350 -0.002 0.000 0.222 121 E C 0.731 177.429 176.600 0.163 0.000 1.099 121 E CA 1.218 57.711 56.400 0.154 0.000 0.885 121 E CB -0.372 29.444 29.700 0.194 0.000 0.754 121 E HN 0.330 nan 8.360 nan 0.000 0.466 122 F N 2.230 122.219 119.950 0.066 0.000 2.659 122 F HA 0.022 4.547 4.527 -0.002 0.000 0.360 122 F C 0.602 176.430 175.800 0.047 0.000 1.218 122 F CA -0.128 57.895 58.000 0.039 0.000 1.317 122 F CB -0.332 38.712 39.000 0.072 0.000 1.697 122 F HN -0.202 nan 8.300 nan 0.000 0.637 123 T N 1.179 115.683 114.554 -0.083 0.000 2.766 123 T HA 0.205 4.554 4.350 -0.002 0.000 0.295 123 T C -1.550 173.059 174.700 -0.151 0.000 1.024 123 T CA -1.498 60.562 62.100 -0.067 0.000 1.018 123 T CB 1.034 69.875 68.868 -0.045 0.000 1.002 123 T HN 0.115 nan 8.240 nan 0.000 0.532 124 P HA -0.050 nan 4.420 nan 0.000 0.215 124 P C -1.458 175.786 177.300 -0.092 0.000 1.163 124 P CA 1.469 64.533 63.100 -0.061 0.000 0.894 124 P CB -1.300 30.390 31.700 -0.016 0.000 0.791 125 P HA -0.087 nan 4.420 nan 0.000 0.218 125 P C 1.589 178.830 177.300 -0.098 0.000 1.149 125 P CA 0.988 64.049 63.100 -0.066 0.000 0.817 125 P CB -0.398 31.275 31.700 -0.046 0.000 0.785 126 V N -0.348 119.462 119.914 -0.173 0.000 2.488 126 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 126 V C 2.688 178.592 176.094 -0.317 0.000 1.046 126 V CA 1.575 63.745 62.300 -0.217 0.000 1.053 126 V CB -1.047 30.602 31.823 -0.291 0.000 0.679 126 V HN 0.164 nan 8.190 nan 0.000 0.458 127 Q N 0.058 119.556 119.800 -0.503 0.000 2.084 127 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 127 Q C 2.293 178.283 176.000 -0.016 0.000 0.978 127 Q CA 1.918 57.522 55.803 -0.332 0.000 0.844 127 Q CB -0.237 28.405 28.738 -0.161 0.000 0.898 127 Q HN 0.620 nan 8.270 nan 0.000 0.426 128 A N 0.844 123.644 122.820 -0.032 0.000 1.908 128 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 128 A C 2.262 179.858 177.584 0.019 0.000 1.181 128 A CA 1.864 53.906 52.037 0.009 0.000 0.627 128 A CB -0.942 18.053 19.000 -0.007 0.000 0.818 128 A HN 0.563 nan 8.150 nan 0.000 0.445 129 A N -1.591 121.226 122.820 -0.004 0.000 1.877 129 A HA -0.089 4.229 4.320 -0.002 0.000 0.216 129 A C 2.090 179.642 177.584 -0.053 0.000 1.186 129 A CA 1.544 53.554 52.037 -0.045 0.000 0.620 129 A CB -0.845 18.105 19.000 -0.083 0.000 0.822 129 A HN 0.575 nan 8.150 nan 0.000 0.443 130 Y N 0.234 120.555 120.300 0.035 0.000 2.333 130 Y HA -0.186 4.362 4.550 -0.003 0.000 0.290 130 Y C 2.787 178.763 175.900 0.127 0.000 1.144 130 Y CA 1.625 59.801 58.100 0.128 0.000 1.228 130 Y CB 0.051 38.669 38.460 0.263 0.000 0.985 130 Y HN 0.331 nan 8.280 nan 0.000 0.542 131 Q N 0.262 120.186 119.800 0.207 0.000 2.123 131 Q HA -0.145 4.193 4.340 -0.002 0.000 0.199 131 Q C 1.972 178.024 176.000 0.087 0.000 0.966 131 Q CA 1.165 57.058 55.803 0.149 0.000 0.845 131 Q CB -0.186 28.619 28.738 0.111 0.000 0.907 131 Q HN 0.503 nan 8.270 nan 0.000 0.439 132 K N 0.025 120.453 120.400 0.046 0.000 2.057 132 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 132 K C 2.214 178.810 176.600 -0.007 0.000 1.050 132 K CA 1.163 57.457 56.287 0.011 0.000 0.935 132 K CB -0.035 32.460 32.500 -0.008 0.000 0.715 132 K HN -0.028 nan 8.250 nan 0.000 0.439 133 V N 1.508 121.407 119.914 -0.026 0.000 2.261 133 V HA -0.239 3.879 4.120 -0.002 0.000 0.246 133 V C 2.420 178.528 176.094 0.024 0.000 1.047 133 V CA 1.992 64.257 62.300 -0.059 0.000 1.015 133 V CB -0.641 31.098 31.823 -0.139 0.000 0.642 133 V HN 0.257 nan 8.190 nan 0.000 0.446 134 V N -0.489 119.518 119.914 0.156 0.000 2.407 134 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 134 V C 2.457 178.595 176.094 0.074 0.000 1.055 134 V CA 1.961 64.378 62.300 0.195 0.000 1.049 134 V CB -1.383 30.579 31.823 0.231 0.000 0.662 134 V HN 0.391 nan 8.190 nan 0.000 0.455 135 A N 1.328 124.176 122.820 0.047 0.000 1.898 135 A HA 0.097 4.416 4.320 -0.002 0.000 0.216 135 A C 2.400 179.971 177.584 -0.021 0.000 1.181 135 A CA 1.867 53.913 52.037 0.016 0.000 0.620 135 A CB -1.481 17.529 19.000 0.017 0.000 0.819 135 A HN 0.701 nan 8.150 nan 0.000 0.442 136 G N -0.492 108.286 108.800 -0.037 0.000 2.421 136 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.216 136 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.216 136 G C 1.520 176.349 174.900 -0.118 0.000 1.171 136 G CA 1.251 46.310 45.100 -0.068 0.000 0.775 136 G HN 0.303 nan 8.290 nan 0.000 0.543 137 V N 1.551 121.365 119.914 -0.166 0.000 2.343 137 V HA -0.129 3.989 4.120 -0.002 0.000 0.247 137 V C 3.320 179.197 176.094 -0.362 0.000 1.051 137 V CA 2.018 64.111 62.300 -0.346 0.000 1.036 137 V CB -0.750 30.827 31.823 -0.411 0.000 0.654 137 V HN 0.483 nan 8.190 nan 0.000 0.451 138 A N 0.162 122.872 122.820 -0.183 0.000 1.933 138 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 138 A C 2.041 179.589 177.584 -0.061 0.000 1.175 138 A CA 1.948 53.917 52.037 -0.113 0.000 0.628 138 A CB -0.608 18.411 19.000 0.033 0.000 0.814 138 A HN 0.579 nan 8.150 nan 0.000 0.444 139 N N 0.393 119.059 118.700 -0.057 0.000 2.188 139 N HA -0.047 4.692 4.740 -0.002 0.000 0.184 139 N C 1.805 177.305 175.510 -0.016 0.000 1.018 139 N CA 1.474 54.511 53.050 -0.022 0.000 0.858 139 N CB -0.499 37.973 38.487 -0.025 0.000 0.989 139 N HN 0.458 nan 8.380 nan 0.000 0.426 140 A N 0.605 123.372 122.820 -0.088 0.000 1.929 140 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 140 A C 2.261 179.895 177.584 0.082 0.000 1.176 140 A CA 0.688 52.687 52.037 -0.064 0.000 0.628 140 A CB -0.618 18.348 19.000 -0.056 0.000 0.816 140 A HN 0.218 nan 8.150 nan 0.000 0.444 141 L N -0.925 120.182 121.223 -0.194 0.000 2.275 141 L HA -0.130 4.208 4.340 -0.002 0.000 0.215 141 L C 2.758 179.697 176.870 0.116 0.000 1.119 141 L CA 0.830 55.513 54.840 -0.261 0.000 0.790 141 L CB -0.170 41.254 42.059 -1.058 0.000 0.919 141 L HN 0.447 nan 8.230 nan 0.000 0.443 142 A N -0.778 122.142 122.820 0.168 0.000 2.132 142 A HA -0.138 4.181 4.320 -0.002 0.000 0.213 142 A C 1.946 179.685 177.584 0.258 0.000 1.154 142 A CA 0.765 52.899 52.037 0.163 0.000 0.753 142 A CB -0.731 18.285 19.000 0.027 0.000 0.826 142 A HN 0.680 nan 8.150 nan 0.000 0.469 143 H N -0.918 118.230 119.070 0.132 0.000 2.421 143 H HA 0.050 4.605 4.556 -0.002 0.000 0.298 143 H C 0.986 176.409 175.328 0.158 0.000 1.087 143 H CA 1.513 57.632 56.048 0.119 0.000 1.330 143 H CB 0.073 29.881 29.762 0.076 0.000 1.388 143 H HN 0.134 nan 8.280 nan 0.000 0.526 144 K N 0.682 120.947 120.400 -0.226 0.000 2.437 144 K HA 0.046 4.365 4.320 -0.002 0.000 0.198 144 K C -0.737 175.850 176.600 -0.022 0.000 1.024 144 K CA -0.201 55.977 56.287 -0.181 0.000 1.148 144 K CB -0.189 32.143 32.500 -0.279 0.000 0.860 144 K HN 0.343 nan 8.250 nan 0.000 0.515 145 Y N 1.803 122.052 120.300 -0.086 0.000 2.411 145 Y HA 0.050 4.598 4.550 -0.003 0.000 0.333 145 Y C 1.128 176.970 175.900 -0.096 0.000 1.186 145 Y CA 0.047 58.064 58.100 -0.140 0.000 1.381 145 Y CB 0.450 38.879 38.460 -0.053 0.000 1.273 145 Y HN 0.304 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.125 119.070 0.092 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.061 0.000 1.023 146 H CB 0.000 29.774 29.762 0.021 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496