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 3hx5_1_i DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLG 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.303 176.300 0.006 0.000 0.893 0 R CA 0.000 56.103 56.100 0.005 0.000 0.921 0 R CB 0.000 30.302 30.300 0.003 0.000 0.687 1 M N 0.421 120.023 119.600 0.004 0.000 2.550 1 M HA 0.516 4.996 4.480 -0.000 0.000 0.292 1 M C -0.634 175.667 176.300 0.002 0.000 1.221 1 M CA -0.664 54.638 55.300 0.004 0.000 0.873 1 M CB 2.112 34.714 32.600 0.004 0.000 1.727 1 M HN 0.659 nan 8.290 nan 0.000 0.459 2 S N 0.437 116.138 115.700 0.003 0.000 3.740 2 S HA -0.141 4.329 4.470 -0.000 0.000 0.856 2 S C -0.137 174.463 174.600 -0.001 0.000 1.243 2 S CA 0.398 58.600 58.200 0.003 0.000 0.842 2 S CB -1.090 62.112 63.200 0.003 0.000 1.015 2 S HN 1.104 nan 8.310 nan 0.000 0.290 3 S N 1.664 117.363 115.700 -0.000 0.000 2.600 3 S HA 0.376 4.846 4.470 -0.000 0.000 0.265 3 S C 1.189 175.784 174.600 -0.008 0.000 1.325 3 S CA 0.196 58.392 58.200 -0.007 0.000 1.002 3 S CB 0.552 63.746 63.200 -0.010 0.000 0.921 3 S HN 1.022 nan 8.310 nan 0.000 0.554 4 Q N 1.719 121.511 119.800 -0.015 0.000 2.113 4 Q HA 0.269 4.609 4.340 -0.000 0.000 0.225 4 Q C 0.871 176.859 176.000 -0.021 0.000 0.786 4 Q CA 0.016 55.810 55.803 -0.014 0.000 0.989 4 Q CB -0.246 28.484 28.738 -0.014 0.000 1.174 4 Q HN 0.810 nan 8.270 nan 0.000 0.470 5 I N -2.995 117.558 120.570 -0.030 0.000 4.227 5 I HA 0.382 4.552 4.170 -0.000 0.000 0.334 5 I C 0.612 176.701 176.117 -0.046 0.000 1.341 5 I CA -0.754 60.521 61.300 -0.042 0.000 1.123 5 I CB 0.486 38.451 38.000 -0.057 0.000 1.097 5 I HN -0.083 nan 8.210 nan 0.000 0.399 6 R N 3.337 123.819 120.500 -0.031 0.000 2.473 6 R HA 0.089 4.429 4.340 -0.000 0.000 0.315 6 R C -0.365 175.941 176.300 0.009 0.000 0.972 6 R CA 0.548 56.642 56.100 -0.009 0.000 1.047 6 R CB 0.187 30.503 30.300 0.027 0.000 0.932 6 R HN 0.545 nan 8.270 nan 0.000 0.411 7 Q N 4.338 124.146 119.800 0.013 0.000 2.309 7 Q HA 0.085 4.425 4.340 -0.000 0.000 0.254 7 Q C -1.179 174.850 176.000 0.049 0.000 0.938 7 Q CA -0.559 55.256 55.803 0.020 0.000 0.789 7 Q CB 1.009 29.741 28.738 -0.009 0.000 1.313 7 Q HN 0.799 nan 8.270 nan 0.000 0.438 8 N N 2.746 121.484 118.700 0.065 0.000 2.815 8 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 8 N C -2.254 173.342 175.510 0.143 0.000 1.110 8 N CA 0.803 53.897 53.050 0.073 0.000 0.699 8 N CB -1.230 37.288 38.487 0.051 0.000 1.040 8 N HN 0.635 nan 8.380 nan 0.000 0.555 9 Y N 0.971 121.264 120.300 -0.011 0.000 2.805 9 Y HA 0.442 4.991 4.550 -0.000 0.000 0.339 9 Y C 0.135 176.026 175.900 -0.015 0.000 1.012 9 Y CA -0.566 57.527 58.100 -0.011 0.000 1.262 9 Y CB 0.079 38.530 38.460 -0.015 0.000 1.100 9 Y HN 0.265 nan 8.280 nan 0.000 0.559 10 S N 1.362 116.925 115.700 -0.229 0.000 2.558 10 S HA -0.086 4.384 4.470 -0.000 0.000 0.291 10 S C 1.451 175.852 174.600 -0.331 0.000 1.306 10 S CA 0.280 58.347 58.200 -0.221 0.000 1.056 10 S CB 0.960 64.055 63.200 -0.174 0.000 0.836 10 S HN 0.849 nan 8.310 nan 0.000 0.504 11 T N -0.673 113.771 114.554 -0.183 0.000 3.007 11 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 11 T C 0.787 175.390 174.700 -0.162 0.000 1.107 11 T CA 1.329 63.337 62.100 -0.153 0.000 1.118 11 T CB -0.489 68.335 68.868 -0.073 0.000 0.889 11 T HN 0.610 nan 8.240 nan 0.000 0.506 12 D N 0.858 121.160 120.400 -0.162 0.000 2.120 12 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 12 D C 2.281 178.484 176.300 -0.162 0.000 0.972 12 D CA 0.633 54.556 54.000 -0.128 0.000 0.837 12 D CB -0.440 40.301 40.800 -0.098 0.000 0.989 12 D HN 0.289 nan 8.370 nan 0.000 0.469 13 V N 0.941 120.706 119.914 -0.250 0.000 2.343 13 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 13 V C 2.377 178.300 176.094 -0.286 0.000 1.051 13 V CA 1.658 63.797 62.300 -0.269 0.000 1.036 13 V CB -0.371 31.238 31.823 -0.357 0.000 0.654 13 V HN 0.250 nan 8.190 nan 0.000 0.451 14 E N 0.315 120.242 120.200 -0.454 0.000 2.049 14 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 14 E C 2.220 178.777 176.600 -0.071 0.000 1.007 14 E CA 1.786 58.062 56.400 -0.207 0.000 0.809 14 E CB -0.250 29.375 29.700 -0.126 0.000 0.749 14 E HN 0.565 nan 8.360 nan 0.000 0.450 15 A N 0.896 123.662 122.820 -0.090 0.000 1.972 15 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 15 A C 2.336 179.894 177.584 -0.043 0.000 1.169 15 A CA 1.773 53.776 52.037 -0.057 0.000 0.635 15 A CB -0.623 18.344 19.000 -0.055 0.000 0.810 15 A HN 0.430 nan 8.150 nan 0.000 0.446 16 A N -0.626 122.163 122.820 -0.051 0.000 1.930 16 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 16 A C 2.190 179.772 177.584 -0.003 0.000 1.175 16 A CA 1.672 53.693 52.037 -0.027 0.000 0.627 16 A CB -0.744 18.234 19.000 -0.037 0.000 0.815 16 A HN 0.360 nan 8.150 nan 0.000 0.443 17 V N 0.779 120.694 119.914 0.002 0.000 2.358 17 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 17 V C 2.317 178.426 176.094 0.024 0.000 1.047 17 V CA 1.929 64.251 62.300 0.036 0.000 1.035 17 V CB -0.888 30.985 31.823 0.083 0.000 0.658 17 V HN 0.539 nan 8.190 nan 0.000 0.452 18 N N -0.074 118.619 118.700 -0.012 0.000 2.166 18 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 18 N C 2.191 177.684 175.510 -0.029 0.000 1.019 18 N CA 1.811 54.824 53.050 -0.062 0.000 0.856 18 N CB -0.220 38.211 38.487 -0.094 0.000 0.993 18 N HN 0.452 nan 8.380 nan 0.000 0.426 19 S N 0.519 116.218 115.700 -0.002 0.000 2.357 19 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 19 S C 1.893 176.531 174.600 0.064 0.000 1.031 19 S CA 0.423 58.636 58.200 0.021 0.000 0.982 19 S CB -0.321 62.887 63.200 0.013 0.000 0.853 19 S HN 0.220 nan 8.310 nan 0.000 0.458 20 L N 1.828 123.101 121.223 0.083 0.000 2.187 20 L HA -0.000 4.340 4.340 -0.000 0.000 0.213 20 L C 2.137 179.175 176.870 0.279 0.000 1.100 20 L CA 1.400 56.337 54.840 0.162 0.000 0.765 20 L CB -0.561 41.580 42.059 0.137 0.000 0.904 20 L HN 0.229 nan 8.230 nan 0.000 0.437 21 V N -0.166 119.863 119.914 0.192 0.000 2.307 21 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 21 V C 2.486 178.702 176.094 0.202 0.000 1.045 21 V CA 1.872 64.310 62.300 0.230 0.000 1.024 21 V CB -0.874 31.031 31.823 0.137 0.000 0.651 21 V HN 0.620 nan 8.190 nan 0.000 0.449 22 N N 0.393 119.169 118.700 0.127 0.000 2.104 22 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 22 N C 1.878 177.448 175.510 0.101 0.000 1.024 22 N CA 1.549 54.657 53.050 0.096 0.000 0.853 22 N CB -0.193 38.337 38.487 0.071 0.000 1.008 22 N HN 0.345 nan 8.380 nan 0.000 0.424 23 L N 0.572 121.860 121.223 0.109 0.000 2.131 23 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 23 L C 1.817 178.715 176.870 0.047 0.000 1.092 23 L CA 1.459 56.333 54.840 0.057 0.000 0.759 23 L CB -1.039 41.033 42.059 0.021 0.000 0.903 23 L HN 0.197 nan 8.230 nan 0.000 0.435 24 Y N -1.232 119.149 120.300 0.135 0.000 2.263 24 Y HA -0.167 4.382 4.550 -0.000 0.000 0.292 24 Y C 2.365 178.399 175.900 0.225 0.000 1.130 24 Y CA 1.367 59.602 58.100 0.226 0.000 1.179 24 Y CB -0.092 38.576 38.460 0.347 0.000 0.998 24 Y HN 0.097 nan 8.280 nan 0.000 0.532 25 L N -0.422 120.924 121.223 0.205 0.000 2.046 25 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 25 L C 2.520 179.447 176.870 0.096 0.000 1.077 25 L CA 1.638 56.465 54.840 -0.022 0.000 0.747 25 L CB -0.494 41.442 42.059 -0.205 0.000 0.896 25 L HN 0.262 nan 8.230 nan 0.000 0.432 26 Q N -0.342 119.520 119.800 0.102 0.000 2.079 26 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 26 Q C 2.287 178.341 176.000 0.090 0.000 0.974 26 Q CA 1.614 57.491 55.803 0.124 0.000 0.840 26 Q CB -0.048 28.733 28.738 0.072 0.000 0.898 26 Q HN 0.526 nan 8.270 nan 0.000 0.430 27 A N -0.072 122.766 122.820 0.031 0.000 1.902 27 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 27 A C 2.162 179.762 177.584 0.027 0.000 1.181 27 A CA 1.774 53.764 52.037 -0.079 0.000 0.623 27 A CB -1.007 17.931 19.000 -0.104 0.000 0.818 27 A HN 0.450 nan 8.150 nan 0.000 0.443 28 S N -1.888 113.950 115.700 0.230 0.000 2.370 28 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 28 S C 1.965 176.746 174.600 0.301 0.000 1.033 28 S CA 1.660 60.055 58.200 0.325 0.000 1.011 28 S CB -0.545 62.896 63.200 0.402 0.000 0.852 28 S HN 0.580 nan 8.310 nan 0.000 0.457 29 Y N 2.458 122.815 120.300 0.094 0.000 2.089 29 Y HA -0.075 4.475 4.550 -0.000 0.000 0.282 29 Y C 2.758 178.681 175.900 0.038 0.000 1.139 29 Y CA 1.891 60.035 58.100 0.073 0.000 1.123 29 Y CB -1.354 37.135 38.460 0.048 0.000 0.980 29 Y HN 0.283 nan 8.280 nan 0.000 0.493 30 T N 0.245 114.831 114.554 0.053 0.000 2.653 30 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 30 T C 1.690 176.217 174.700 -0.289 0.000 1.035 30 T CA 2.183 64.169 62.100 -0.190 0.000 1.154 30 T CB -0.724 67.942 68.868 -0.337 0.000 0.862 30 T HN 0.324 nan 8.240 nan 0.000 0.441 31 Y N 0.720 120.927 120.300 -0.154 0.000 2.274 31 Y HA 0.038 4.587 4.550 -0.000 0.000 0.290 31 Y C 2.130 178.014 175.900 -0.027 0.000 1.145 31 Y CA -0.046 57.936 58.100 -0.197 0.000 1.203 31 Y CB -0.895 37.497 38.460 -0.113 0.000 0.984 31 Y HN 0.129 nan 8.280 nan 0.000 0.533 32 L N -0.849 120.538 121.223 0.272 0.000 2.012 32 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 32 L C 2.589 179.686 176.870 0.379 0.000 1.073 32 L CA 2.181 57.231 54.840 0.350 0.000 0.748 32 L CB -1.163 41.133 42.059 0.396 0.000 0.891 32 L HN 0.163 nan 8.230 nan 0.000 0.431 33 S N -0.900 114.948 115.700 0.247 0.000 2.356 33 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 33 S C 2.097 176.822 174.600 0.209 0.000 1.032 33 S CA 1.677 60.030 58.200 0.255 0.000 1.005 33 S CB -0.487 62.844 63.200 0.220 0.000 0.867 33 S HN 0.494 nan 8.310 nan 0.000 0.449 34 L N 0.777 121.888 121.223 -0.186 0.000 2.042 34 L HA -0.065 4.274 4.340 -0.000 0.000 0.210 34 L C 2.711 179.829 176.870 0.413 0.000 1.076 34 L CA 1.329 56.002 54.840 -0.277 0.000 0.749 34 L CB -0.997 40.562 42.059 -0.832 0.000 0.893 34 L HN 0.523 nan 8.230 nan 0.000 0.432 35 G N -0.580 108.425 108.800 0.342 0.000 2.459 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 35 G C 1.282 176.280 174.900 0.164 0.000 1.183 35 G CA 0.605 45.869 45.100 0.273 0.000 0.776 35 G HN 0.272 nan 8.290 nan 0.000 0.552 36 F N -0.732 119.382 119.950 0.275 0.000 2.604 36 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 36 F C 2.142 178.091 175.800 0.247 0.000 1.131 36 F CA 0.264 58.402 58.000 0.230 0.000 1.457 36 F CB -0.141 38.972 39.000 0.188 0.000 1.095 36 F HN 0.210 nan 8.300 nan 0.000 0.574 37 Y N -0.188 120.322 120.300 0.350 0.000 2.163 37 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 37 Y C 1.681 177.633 175.900 0.086 0.000 1.136 37 Y CA 1.362 59.599 58.100 0.229 0.000 1.147 37 Y CB -0.940 37.693 38.460 0.287 0.000 0.987 37 Y HN 0.007 nan 8.280 nan 0.000 0.509 38 F N 0.224 120.180 119.950 0.009 0.000 2.771 38 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 38 F C 1.724 177.467 175.800 -0.094 0.000 1.177 38 F CA 1.182 59.118 58.000 -0.107 0.000 1.450 38 F CB -0.216 38.801 39.000 0.027 0.000 1.114 38 F HN 0.154 nan 8.300 nan 0.000 0.587 39 D N -0.230 120.211 120.400 0.069 0.000 2.346 39 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 39 D C 0.836 177.153 176.300 0.029 0.000 1.001 39 D CA 0.125 54.152 54.000 0.045 0.000 0.871 39 D CB 0.244 41.066 40.800 0.038 0.000 0.943 39 D HN -0.003 nan 8.370 nan 0.000 0.518 40 R N 1.193 121.679 120.500 -0.024 0.000 2.638 40 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 40 R C 1.271 177.541 176.300 -0.050 0.000 1.006 40 R CA 0.692 56.767 56.100 -0.041 0.000 1.088 40 R CB 0.422 30.641 30.300 -0.134 0.000 0.950 40 R HN 0.314 nan 8.270 nan 0.000 0.419 41 D N 2.140 122.530 120.400 -0.017 0.000 2.264 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 41 D C 0.395 176.677 176.300 -0.029 0.000 0.966 41 D CA 1.090 55.082 54.000 -0.014 0.000 0.864 41 D CB 0.010 40.811 40.800 0.003 0.000 0.933 41 D HN 0.630 nan 8.370 nan 0.000 0.499 42 D N 0.260 120.632 120.400 -0.048 0.000 2.342 42 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 42 D C 1.437 177.683 176.300 -0.092 0.000 1.101 42 D CA -0.183 53.788 54.000 -0.050 0.000 0.837 42 D CB 0.640 41.423 40.800 -0.029 0.000 0.938 42 D HN 0.247 nan 8.370 nan 0.000 0.508 43 V N 0.006 119.836 119.914 -0.141 0.000 3.103 43 V HA 0.316 4.436 4.120 -0.000 0.000 0.229 43 V C 0.958 177.001 176.094 -0.085 0.000 1.304 43 V CA 0.203 62.380 62.300 -0.204 0.000 1.298 43 V CB -0.382 31.124 31.823 -0.528 0.000 1.093 43 V HN 0.314 nan 8.190 nan 0.000 0.489 44 A N 1.444 124.227 122.820 -0.063 0.000 1.897 44 A HA -0.198 4.122 4.320 -0.000 0.000 0.251 44 A C -0.191 177.414 177.584 0.036 0.000 1.288 44 A CA 1.062 53.096 52.037 -0.005 0.000 0.747 44 A CB -1.663 17.332 19.000 -0.008 0.000 1.182 44 A HN 0.554 nan 8.150 nan 0.000 0.292 45 L N 0.945 122.222 121.223 0.090 0.000 2.481 45 L HA 0.261 4.601 4.340 -0.000 0.000 0.255 45 L C 1.298 178.195 176.870 0.044 0.000 1.192 45 L CA -0.029 54.865 54.840 0.090 0.000 0.924 45 L CB 1.084 43.261 42.059 0.198 0.000 1.179 45 L HN 0.787 nan 8.230 nan 0.000 0.491 46 E N 1.894 122.096 120.200 0.005 0.000 2.070 46 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 46 E C 1.864 178.442 176.600 -0.036 0.000 1.004 46 E CA 1.873 58.264 56.400 -0.016 0.000 0.805 46 E CB 0.241 29.921 29.700 -0.033 0.000 0.744 46 E HN 0.812 nan 8.360 nan 0.000 0.451 47 G N 0.670 109.432 108.800 -0.064 0.000 2.491 47 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 47 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 47 G C 1.671 176.468 174.900 -0.171 0.000 1.180 47 G CA 1.312 46.361 45.100 -0.086 0.000 0.774 47 G HN 0.265 nan 8.290 nan 0.000 0.562 48 V N 0.638 120.367 119.914 -0.309 0.000 2.295 48 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 48 V C 2.983 178.721 176.094 -0.593 0.000 1.049 48 V CA 2.178 64.081 62.300 -0.662 0.000 1.024 48 V CB -0.621 30.613 31.823 -0.982 0.000 0.648 48 V HN 0.478 nan 8.190 nan 0.000 0.447 49 S N -0.585 114.975 115.700 -0.233 0.000 2.353 49 S HA -0.332 4.138 4.470 -0.000 0.000 0.222 49 S C 2.130 176.687 174.600 -0.072 0.000 1.035 49 S CA 2.336 60.508 58.200 -0.047 0.000 1.025 49 S CB -0.444 62.768 63.200 0.021 0.000 0.902 49 S HN 0.815 nan 8.310 nan 0.000 0.440 50 H N -0.055 118.926 119.070 -0.148 0.000 2.352 50 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 50 H C 1.773 177.022 175.328 -0.133 0.000 1.097 50 H CA 2.212 58.185 56.048 -0.125 0.000 1.311 50 H CB -0.861 28.842 29.762 -0.098 0.000 1.377 50 H HN 0.524 nan 8.280 nan 0.000 0.504 51 F N -0.068 119.639 119.950 -0.405 0.000 2.126 51 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 51 F C 1.829 177.401 175.800 -0.380 0.000 1.096 51 F CA 1.715 59.427 58.000 -0.480 0.000 1.255 51 F CB -0.648 37.985 39.000 -0.611 0.000 0.997 51 F HN 0.214 nan 8.300 nan 0.000 0.479 52 F N -0.025 119.763 119.950 -0.270 0.000 2.234 52 F HA -0.061 4.466 4.527 -0.000 0.000 0.296 52 F C 2.459 178.042 175.800 -0.361 0.000 1.089 52 F CA 0.456 58.246 58.000 -0.349 0.000 1.343 52 F CB -0.370 38.582 39.000 -0.079 0.000 1.040 52 F HN -0.223 nan 8.300 nan 0.000 0.498 53 R N 0.508 120.949 120.500 -0.098 0.000 2.152 53 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 53 R C 1.825 178.001 176.300 -0.207 0.000 1.117 53 R CA 1.210 57.244 56.100 -0.110 0.000 0.981 53 R CB -0.374 29.857 30.300 -0.115 0.000 0.870 53 R HN 0.427 nan 8.270 nan 0.000 0.451 54 E N 0.681 120.651 120.200 -0.384 0.000 2.072 54 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 54 E C 2.034 178.408 176.600 -0.377 0.000 0.982 54 E CA 0.776 56.939 56.400 -0.394 0.000 0.803 54 E CB 0.018 29.412 29.700 -0.510 0.000 0.755 54 E HN 0.278 nan 8.360 nan 0.000 0.453 55 L N 0.550 121.440 121.223 -0.554 0.000 2.131 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 55 L C 2.553 179.208 176.870 -0.358 0.000 1.092 55 L CA 0.762 55.227 54.840 -0.625 0.000 0.759 55 L CB -0.444 40.880 42.059 -1.225 0.000 0.903 55 L HN 0.145 nan 8.230 nan 0.000 0.435 56 A N -0.111 122.581 122.820 -0.214 0.000 1.902 56 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 56 A C 2.186 179.800 177.584 0.051 0.000 1.181 56 A CA 1.881 53.962 52.037 0.072 0.000 0.623 56 A CB -0.378 18.701 19.000 0.130 0.000 0.818 56 A HN 0.321 nan 8.150 nan 0.000 0.443 57 E N -0.011 120.164 120.200 -0.040 0.000 2.107 57 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 57 E C 1.955 178.506 176.600 -0.082 0.000 0.982 57 E CA 1.285 57.653 56.400 -0.052 0.000 0.809 57 E CB -0.203 29.453 29.700 -0.073 0.000 0.756 57 E HN 0.708 nan 8.360 nan 0.000 0.459 58 E N -0.053 120.084 120.200 -0.104 0.000 2.058 58 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 58 E C 1.816 178.402 176.600 -0.023 0.000 0.997 58 E CA 1.023 57.364 56.400 -0.097 0.000 0.801 58 E CB 0.036 29.662 29.700 -0.124 0.000 0.746 58 E HN 0.032 nan 8.360 nan 0.000 0.450 59 K N 0.601 121.058 120.400 0.094 0.000 2.211 59 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 59 K C 1.973 178.659 176.600 0.143 0.000 1.050 59 K CA 0.672 57.141 56.287 0.303 0.000 0.945 59 K CB -0.272 32.486 32.500 0.430 0.000 0.732 59 K HN 0.092 nan 8.250 nan 0.000 0.451 60 R N 1.528 121.986 120.500 -0.069 0.000 2.066 60 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 60 R C 1.821 177.690 176.300 -0.717 0.000 1.131 60 R CA 1.382 57.154 56.100 -0.546 0.000 0.955 60 R CB 0.044 30.210 30.300 -0.224 0.000 0.851 60 R HN 0.227 nan 8.270 nan 0.000 0.432 61 E N -0.803 119.188 120.200 -0.349 0.000 2.160 61 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 61 E C 1.825 178.235 176.600 -0.317 0.000 0.991 61 E CA 1.077 57.300 56.400 -0.296 0.000 0.810 61 E CB -0.174 29.396 29.700 -0.217 0.000 0.742 61 E HN 0.584 nan 8.360 nan 0.000 0.466 62 G N 1.242 109.863 108.800 -0.297 0.000 2.480 62 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 62 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 62 G C 1.482 176.249 174.900 -0.222 0.000 1.200 62 G CA 1.269 46.168 45.100 -0.336 0.000 0.782 62 G HN 0.444 nan 8.290 nan 0.000 0.554 63 Y N 0.211 120.454 120.300 -0.095 0.000 2.439 63 Y HA 0.250 4.800 4.550 -0.000 0.000 0.292 63 Y C 2.321 178.267 175.900 0.075 0.000 1.130 63 Y CA 0.988 59.099 58.100 0.019 0.000 1.254 63 Y CB -0.418 38.136 38.460 0.157 0.000 1.000 63 Y HN 0.291 nan 8.280 nan 0.000 0.554 64 E N 0.889 121.018 120.200 -0.118 0.000 2.072 64 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 64 E C 2.218 178.846 176.600 0.048 0.000 0.982 64 E CA 0.908 57.302 56.400 -0.010 0.000 0.803 64 E CB -0.193 29.419 29.700 -0.147 0.000 0.755 64 E HN 0.487 nan 8.360 nan 0.000 0.453 65 R N 0.867 121.378 120.500 0.018 0.000 2.120 65 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 65 R C 2.324 178.817 176.300 0.322 0.000 1.123 65 R CA 0.762 56.928 56.100 0.111 0.000 0.975 65 R CB -0.058 30.243 30.300 0.001 0.000 0.866 65 R HN 0.143 nan 8.270 nan 0.000 0.446 66 L N 0.289 121.709 121.223 0.330 0.000 2.005 66 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 66 L C 2.374 179.340 176.870 0.161 0.000 1.072 66 L CA 1.134 56.164 54.840 0.318 0.000 0.744 66 L CB -0.361 41.819 42.059 0.201 0.000 0.895 66 L HN 0.255 nan 8.230 nan 0.000 0.433 67 L N -0.261 121.059 121.223 0.162 0.000 2.127 67 L HA -0.243 4.096 4.340 -0.000 0.000 0.211 67 L C 2.624 179.532 176.870 0.062 0.000 1.089 67 L CA 0.980 55.893 54.840 0.122 0.000 0.757 67 L CB -0.360 41.828 42.059 0.215 0.000 0.899 67 L HN 0.197 nan 8.230 nan 0.000 0.434 68 K N 0.116 120.551 120.400 0.059 0.000 2.001 68 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 68 K C 2.104 178.669 176.600 -0.058 0.000 1.048 68 K CA 1.545 57.839 56.287 0.011 0.000 0.932 68 K CB -0.335 32.176 32.500 0.019 0.000 0.715 68 K HN 0.041 nan 8.250 nan 0.000 0.437 69 M N 0.869 120.399 119.600 -0.118 0.000 2.086 69 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 69 M C 2.072 178.211 176.300 -0.268 0.000 1.067 69 M CA 1.998 57.108 55.300 -0.315 0.000 1.116 69 M CB -0.673 31.423 32.600 -0.840 0.000 1.348 69 M HN 0.325 nan 8.290 nan 0.000 0.407 70 Q N 0.948 120.645 119.800 -0.171 0.000 2.096 70 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 70 Q C 1.474 177.356 176.000 -0.196 0.000 0.993 70 Q CA 2.810 58.525 55.803 -0.146 0.000 0.862 70 Q CB -0.333 28.384 28.738 -0.035 0.000 0.915 70 Q HN 0.574 nan 8.270 nan 0.000 0.416 71 N N -0.345 118.280 118.700 -0.125 0.000 2.188 71 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 71 N C 1.475 176.903 175.510 -0.137 0.000 1.018 71 N CA 1.305 54.293 53.050 -0.104 0.000 0.858 71 N CB -0.115 38.342 38.487 -0.050 0.000 0.989 71 N HN 0.423 nan 8.380 nan 0.000 0.426 72 Q N -0.241 119.468 119.800 -0.152 0.000 2.291 72 Q HA 0.025 4.365 4.340 -0.000 0.000 0.206 72 Q C 0.998 176.876 176.000 -0.203 0.000 0.976 72 Q CA 0.762 56.478 55.803 -0.146 0.000 0.875 72 Q CB 0.196 28.862 28.738 -0.119 0.000 0.927 72 Q HN 0.230 nan 8.270 nan 0.000 0.450 73 R N -1.145 119.159 120.500 -0.326 0.000 2.312 73 R HA 0.107 4.447 4.340 -0.000 0.000 0.205 73 R C 1.113 177.165 176.300 -0.413 0.000 0.904 73 R CA 0.740 56.556 56.100 -0.472 0.000 1.052 73 R CB 0.855 30.589 30.300 -0.943 0.000 1.014 73 R HN 0.390 nan 8.270 nan 0.000 0.503 74 G N 0.127 108.761 108.800 -0.276 0.000 2.157 74 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.239 74 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.239 74 G C 0.491 175.340 174.900 -0.086 0.000 0.982 74 G CA -0.034 44.980 45.100 -0.144 0.000 0.650 74 G HN 0.565 nan 8.290 nan 0.000 0.527 75 G N -0.566 108.143 108.800 -0.152 0.000 2.572 75 G HA2 0.568 4.528 3.960 -0.000 0.000 0.261 75 G HA3 0.568 4.528 3.960 -0.000 0.000 0.261 75 G C -0.159 174.750 174.900 0.015 0.000 1.197 75 G CA -0.546 44.593 45.100 0.065 0.000 0.870 75 G HN 0.292 nan 8.290 nan 0.000 0.548 76 R N 0.182 120.701 120.500 0.032 0.000 2.393 76 R HA 0.511 4.851 4.340 -0.000 0.000 0.315 76 R C 0.148 176.419 176.300 -0.048 0.000 0.952 76 R CA -0.804 55.292 56.100 -0.007 0.000 0.842 76 R CB 1.300 31.600 30.300 -0.001 0.000 1.163 76 R HN 0.646 nan 8.270 nan 0.000 0.450 77 A N 4.405 127.170 122.820 -0.092 0.000 2.477 77 A HA 0.398 4.718 4.320 -0.000 0.000 0.246 77 A C -0.158 177.238 177.584 -0.313 0.000 1.078 77 A CA 0.033 51.920 52.037 -0.251 0.000 0.770 77 A CB 0.253 19.067 19.000 -0.310 0.000 1.011 77 A HN 0.632 nan 8.150 nan 0.000 0.494 78 L N 2.514 123.483 121.223 -0.423 0.000 2.406 78 L HA 0.472 4.812 4.340 -0.000 0.000 0.272 78 L C -1.285 175.346 176.870 -0.398 0.000 0.980 78 L CA -0.276 54.394 54.840 -0.283 0.000 0.831 78 L CB 1.535 43.518 42.059 -0.127 0.000 1.253 78 L HN 0.673 nan 8.230 nan 0.000 0.406 79 F N 1.731 121.682 119.950 0.003 0.000 2.425 79 F HA 0.542 5.069 4.527 -0.000 0.000 0.331 79 F C 0.512 176.307 175.800 -0.008 0.000 1.085 79 F CA -0.452 57.543 58.000 -0.009 0.000 1.028 79 F CB 1.432 40.420 39.000 -0.020 0.000 1.177 79 F HN 0.383 nan 8.300 nan 0.000 0.487 80 Q N 0.553 120.464 119.800 0.185 0.000 2.572 80 Q HA 0.316 4.656 4.340 -0.000 0.000 0.284 80 Q C -1.193 174.860 176.000 0.088 0.000 1.091 80 Q CA -1.019 54.845 55.803 0.101 0.000 0.840 80 Q CB 1.355 30.130 28.738 0.061 0.000 1.433 80 Q HN 0.476 nan 8.270 nan 0.000 0.471 81 D N 0.807 121.242 120.400 0.057 0.000 2.400 81 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 81 D C -0.110 176.221 176.300 0.051 0.000 1.157 81 D CA 0.440 54.467 54.000 0.044 0.000 0.889 81 D CB 0.551 41.375 40.800 0.040 0.000 1.199 81 D HN 0.261 nan 8.370 nan 0.000 0.436 82 I N 1.851 122.449 120.570 0.048 0.000 2.312 82 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 82 I C 0.733 176.938 176.117 0.147 0.000 1.008 82 I CA -0.663 60.683 61.300 0.077 0.000 1.226 82 I CB 0.869 38.881 38.000 0.019 0.000 1.371 82 I HN -0.083 nan 8.210 nan 0.000 0.468 83 K N 6.742 127.219 120.400 0.128 0.000 2.368 83 K HA 0.112 4.432 4.320 -0.000 0.000 0.282 83 K C 0.234 176.913 176.600 0.132 0.000 1.035 83 K CA -0.408 55.945 56.287 0.109 0.000 0.973 83 K CB 0.795 33.328 32.500 0.055 0.000 0.957 83 K HN 0.545 nan 8.250 nan 0.000 0.474 84 K N 3.235 123.677 120.400 0.071 0.000 2.402 84 K HA 0.059 4.379 4.320 -0.000 0.000 0.265 84 K C -2.392 174.106 176.600 -0.169 0.000 0.978 84 K CA -0.993 55.215 56.287 -0.133 0.000 0.913 84 K CB -0.154 32.287 32.500 -0.099 0.000 0.954 84 K HN 0.149 nan 8.250 nan 0.000 0.511 85 P HA -0.037 nan 4.420 nan 0.000 0.269 85 P C -0.221 177.053 177.300 -0.043 0.000 1.215 85 P CA 0.050 63.117 63.100 -0.056 0.000 0.780 85 P CB 0.771 32.526 31.700 0.092 0.000 0.898 86 A N 1.562 124.381 122.820 -0.002 0.000 2.172 86 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 86 A C 0.720 178.127 177.584 -0.295 0.000 1.154 86 A CA 1.401 53.371 52.037 -0.111 0.000 0.701 86 A CB -0.380 18.581 19.000 -0.064 0.000 0.789 86 A HN 0.496 nan 8.150 nan 0.000 0.465 87 E N -1.582 118.307 120.200 -0.518 0.000 2.416 87 E HA 0.314 4.664 4.350 -0.000 0.000 0.273 87 E C -0.978 175.243 176.600 -0.631 0.000 0.935 87 E CA -0.589 55.319 56.400 -0.821 0.000 0.784 87 E CB 1.098 29.812 29.700 -1.644 0.000 1.301 87 E HN 0.140 nan 8.360 nan 0.000 0.454 88 D N 0.290 120.367 120.400 -0.539 0.000 2.479 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.216 88 D C -0.562 175.544 176.300 -0.324 0.000 1.110 88 D CA 0.495 54.328 54.000 -0.280 0.000 0.841 88 D CB 1.370 42.073 40.800 -0.161 0.000 1.040 88 D HN 0.308 nan 8.370 nan 0.000 0.505 89 E N -0.285 119.516 120.200 -0.664 0.000 2.304 89 E HA 0.186 4.536 4.350 -0.000 0.000 0.277 89 E C -0.740 175.189 176.600 -1.118 0.000 0.898 89 E CA -0.547 55.393 56.400 -0.767 0.000 0.764 89 E CB 1.442 30.930 29.700 -0.355 0.000 1.216 89 E HN -0.008 nan 8.360 nan 0.000 0.419 90 W N 2.060 122.658 121.300 -1.171 0.000 3.102 90 W HA 0.324 4.984 4.660 -0.000 0.000 0.401 90 W C 1.186 177.552 176.519 -0.255 0.000 1.070 90 W CA 0.394 57.408 57.345 -0.552 0.000 1.921 90 W CB 0.448 29.715 29.460 -0.321 0.000 1.118 90 W HN 0.983 nan 8.180 nan 0.000 0.647 91 G N 1.565 110.280 108.800 -0.142 0.000 2.574 91 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.286 91 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.286 91 G C 0.334 175.378 174.900 0.241 0.000 1.212 91 G CA 0.168 45.317 45.100 0.081 0.000 0.979 91 G HN 0.172 nan 8.290 nan 0.000 0.557 92 K N -0.006 120.531 120.400 0.229 0.000 2.106 92 K HA 0.553 4.873 4.320 -0.000 0.000 0.246 92 K C 1.875 178.720 176.600 0.408 0.000 0.987 92 K CA -0.007 56.445 56.287 0.275 0.000 0.904 92 K CB 0.784 33.392 32.500 0.179 0.000 1.071 92 K HN 0.494 nan 8.250 nan 0.000 0.453 93 T N 1.697 116.522 114.554 0.451 0.000 2.620 93 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 93 T C -1.133 173.738 174.700 0.284 0.000 1.044 93 T CA 1.706 64.050 62.100 0.406 0.000 1.161 93 T CB -1.026 67.954 68.868 0.187 0.000 0.862 93 T HN 0.499 nan 8.240 nan 0.000 0.438 94 P HA -0.064 nan 4.420 nan 0.000 0.216 94 P C 1.191 178.610 177.300 0.198 0.000 1.150 94 P CA 1.101 64.305 63.100 0.173 0.000 0.837 94 P CB -0.102 31.686 31.700 0.146 0.000 0.786 95 D N -0.564 119.969 120.400 0.223 0.000 2.084 95 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 95 D C 2.031 178.498 176.300 0.279 0.000 0.990 95 D CA 1.615 55.744 54.000 0.214 0.000 0.826 95 D CB -0.756 40.158 40.800 0.191 0.000 0.971 95 D HN 0.049 nan 8.370 nan 0.000 0.453 96 A N 1.119 124.180 122.820 0.401 0.000 1.883 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 96 A C 2.199 179.980 177.584 0.330 0.000 1.186 96 A CA 2.024 54.334 52.037 0.456 0.000 0.624 96 A CB -0.605 18.864 19.000 0.782 0.000 0.822 96 A HN 0.142 nan 8.150 nan 0.000 0.444 97 M N -0.367 119.442 119.600 0.349 0.000 2.159 97 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 97 M C 1.847 178.273 176.300 0.211 0.000 1.063 97 M CA 1.777 57.253 55.300 0.292 0.000 1.110 97 M CB -0.367 32.348 32.600 0.192 0.000 1.374 97 M HN 0.386 nan 8.290 nan 0.000 0.411 98 K N -0.867 119.641 120.400 0.180 0.000 2.097 98 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 98 K C 1.923 178.597 176.600 0.123 0.000 1.050 98 K CA 1.237 57.605 56.287 0.136 0.000 0.938 98 K CB -0.278 32.293 32.500 0.119 0.000 0.718 98 K HN 0.423 nan 8.250 nan 0.000 0.442 99 A N 1.251 124.158 122.820 0.145 0.000 1.930 99 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 99 A C 2.299 179.912 177.584 0.050 0.000 1.175 99 A CA 1.743 53.856 52.037 0.128 0.000 0.627 99 A CB -0.557 18.595 19.000 0.253 0.000 0.815 99 A HN 0.331 nan 8.150 nan 0.000 0.443 100 A N -0.723 122.127 122.820 0.050 0.000 1.873 100 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 100 A C 2.191 179.848 177.584 0.122 0.000 1.186 100 A CA 2.159 54.236 52.037 0.067 0.000 0.616 100 A CB -0.551 18.588 19.000 0.232 0.000 0.823 100 A HN 0.580 nan 8.150 nan 0.000 0.442 101 M N 0.522 120.207 119.600 0.141 0.000 2.073 101 M HA -0.152 4.327 4.480 -0.000 0.000 0.258 101 M C 2.100 178.447 176.300 0.077 0.000 1.070 101 M CA 2.252 57.624 55.300 0.121 0.000 1.103 101 M CB -0.530 32.136 32.600 0.110 0.000 1.321 101 M HN 0.356 nan 8.290 nan 0.000 0.405 102 A N -0.594 122.262 122.820 0.059 0.000 2.070 102 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 102 A C 2.072 179.663 177.584 0.011 0.000 1.159 102 A CA 1.609 53.667 52.037 0.034 0.000 0.656 102 A CB -1.051 17.969 19.000 0.034 0.000 0.800 102 A HN 0.627 nan 8.150 nan 0.000 0.453 103 L N -0.473 120.747 121.223 -0.005 0.000 2.044 103 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 103 L C 2.057 178.908 176.870 -0.030 0.000 1.075 103 L CA 2.065 56.871 54.840 -0.058 0.000 0.747 103 L CB -0.528 41.432 42.059 -0.165 0.000 0.903 103 L HN 0.273 nan 8.230 nan 0.000 0.435 104 E N 0.202 120.421 120.200 0.031 0.000 2.106 104 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 104 E C 2.171 178.793 176.600 0.036 0.000 0.984 104 E CA 1.009 57.442 56.400 0.055 0.000 0.806 104 E CB -0.184 29.582 29.700 0.111 0.000 0.750 104 E HN 0.549 nan 8.360 nan 0.000 0.458 105 K N 0.737 121.157 120.400 0.033 0.000 2.097 105 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 105 K C 2.199 178.806 176.600 0.012 0.000 1.049 105 K CA 0.915 57.218 56.287 0.026 0.000 0.933 105 K CB -0.033 32.483 32.500 0.026 0.000 0.717 105 K HN -0.035 nan 8.250 nan 0.000 0.442 106 K N 1.223 121.621 120.400 -0.004 0.000 2.057 106 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 106 K C 2.077 178.662 176.600 -0.024 0.000 1.050 106 K CA 0.947 57.225 56.287 -0.015 0.000 0.935 106 K CB 0.017 32.500 32.500 -0.029 0.000 0.715 106 K HN 0.053 nan 8.250 nan 0.000 0.439 107 L N 0.912 122.106 121.223 -0.048 0.000 2.027 107 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 107 L C 2.386 179.263 176.870 0.013 0.000 1.074 107 L CA 1.294 56.091 54.840 -0.073 0.000 0.745 107 L CB -0.675 41.274 42.059 -0.185 0.000 0.898 107 L HN 0.296 nan 8.230 nan 0.000 0.433 108 N N -0.018 118.703 118.700 0.036 0.000 2.137 108 N HA -0.272 4.468 4.740 -0.000 0.000 0.190 108 N C 1.849 177.384 175.510 0.042 0.000 1.017 108 N CA 1.476 54.562 53.050 0.059 0.000 0.859 108 N CB -0.010 38.508 38.487 0.052 0.000 1.002 108 N HN 0.197 nan 8.380 nan 0.000 0.428 109 Q N -0.011 119.804 119.800 0.026 0.000 2.046 109 Q HA 0.156 4.496 4.340 -0.000 0.000 0.200 109 Q C 1.898 177.913 176.000 0.025 0.000 0.975 109 Q CA 1.874 57.690 55.803 0.021 0.000 0.836 109 Q CB -0.738 28.007 28.738 0.013 0.000 0.896 109 Q HN 0.405 nan 8.270 nan 0.000 0.428 110 A N 0.044 122.878 122.820 0.023 0.000 2.019 110 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 110 A C 2.028 179.635 177.584 0.039 0.000 1.164 110 A CA 1.255 53.309 52.037 0.027 0.000 0.644 110 A CB -0.644 18.370 19.000 0.023 0.000 0.805 110 A HN 0.449 nan 8.150 nan 0.000 0.449 111 L N -0.963 120.290 121.223 0.050 0.000 2.044 111 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 111 L C 2.508 179.412 176.870 0.057 0.000 1.075 111 L CA 0.939 55.806 54.840 0.044 0.000 0.747 111 L CB -0.599 41.503 42.059 0.071 0.000 0.903 111 L HN 0.350 nan 8.230 nan 0.000 0.435 112 L N -0.300 120.955 121.223 0.052 0.000 2.079 112 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 112 L C 2.268 179.181 176.870 0.071 0.000 1.081 112 L CA 1.077 55.949 54.840 0.053 0.000 0.752 112 L CB -0.673 41.400 42.059 0.022 0.000 0.896 112 L HN 0.323 nan 8.230 nan 0.000 0.433 113 D N 0.000 120.430 120.400 0.049 0.000 2.117 113 D HA -0.178 4.461 4.640 -0.000 0.000 0.197 113 D C 2.109 178.435 176.300 0.044 0.000 0.987 113 D CA 1.101 55.125 54.000 0.040 0.000 0.829 113 D CB -0.066 40.749 40.800 0.025 0.000 0.961 113 D HN 0.168 nan 8.370 nan 0.000 0.460 114 L N 0.746 121.996 121.223 0.044 0.000 2.056 114 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 114 L C 2.262 179.160 176.870 0.046 0.000 1.078 114 L CA 1.718 56.576 54.840 0.030 0.000 0.749 114 L CB -0.724 41.343 42.059 0.015 0.000 0.901 114 L HN 0.120 nan 8.230 nan 0.000 0.433 115 H N -0.263 118.806 119.070 -0.001 0.000 2.353 115 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 115 H C 1.926 177.259 175.328 0.010 0.000 1.090 115 H CA 1.648 57.701 56.048 0.009 0.000 1.327 115 H CB 0.154 29.922 29.762 0.010 0.000 1.383 115 H HN 0.457 nan 8.280 nan 0.000 0.508 116 A N 1.150 124.077 122.820 0.178 0.000 1.902 116 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 116 A C 2.583 180.184 177.584 0.028 0.000 1.181 116 A CA 1.435 53.539 52.037 0.113 0.000 0.623 116 A CB -0.887 18.163 19.000 0.083 0.000 0.818 116 A HN 0.421 nan 8.150 nan 0.000 0.443 117 L N 0.145 121.373 121.223 0.007 0.000 2.083 117 L HA -0.032 4.307 4.340 -0.000 0.000 0.209 117 L C 2.374 179.215 176.870 -0.048 0.000 1.083 117 L CA 2.238 57.065 54.840 -0.022 0.000 0.752 117 L CB -0.972 41.070 42.059 -0.027 0.000 0.899 117 L HN 0.305 nan 8.230 nan 0.000 0.433 118 G N -1.803 106.951 108.800 -0.077 0.000 2.422 118 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 118 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 118 G C 1.598 176.434 174.900 -0.106 0.000 1.146 118 G CA 0.850 45.884 45.100 -0.110 0.000 0.769 118 G HN 0.467 nan 8.290 nan 0.000 0.547 119 S N 0.956 116.590 115.700 -0.110 0.000 2.368 119 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 119 S C 2.788 177.375 174.600 -0.022 0.000 1.030 119 S CA 1.163 59.331 58.200 -0.053 0.000 0.999 119 S CB -0.348 62.857 63.200 0.008 0.000 0.844 119 S HN 0.574 nan 8.310 nan 0.000 0.459 120 A N 1.655 124.464 122.820 -0.018 0.000 1.933 120 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 120 A C 1.866 179.438 177.584 -0.020 0.000 1.175 120 A CA 1.053 53.083 52.037 -0.013 0.000 0.628 120 A CB -0.223 18.770 19.000 -0.012 0.000 0.814 120 A HN 0.234 nan 8.150 nan 0.000 0.444 121 R N 0.383 120.865 120.500 -0.031 0.000 2.356 121 R HA 0.065 4.405 4.340 -0.000 0.000 0.234 121 R C 0.205 176.492 176.300 -0.021 0.000 0.929 121 R CA 0.841 56.922 56.100 -0.032 0.000 1.084 121 R CB -1.313 28.955 30.300 -0.053 0.000 1.105 121 R HN 0.690 nan 8.270 nan 0.000 0.515 122 T N -0.420 114.124 114.554 -0.017 0.000 3.549 122 T HA -0.210 4.140 4.350 -0.000 0.000 0.398 122 T C -0.221 174.481 174.700 0.004 0.000 0.766 122 T CA 0.803 62.899 62.100 -0.007 0.000 2.007 122 T CB -1.375 67.494 68.868 0.002 0.000 1.727 122 T HN 0.169 nan 8.240 nan 0.000 0.693 123 D N 1.659 122.057 120.400 -0.003 0.000 2.460 123 D HA 0.307 4.947 4.640 -0.000 0.000 0.268 123 D C -0.618 175.699 176.300 0.030 0.000 1.153 123 D CA -2.474 51.545 54.000 0.032 0.000 0.929 123 D CB 1.371 42.196 40.800 0.042 0.000 1.015 123 D HN 0.214 nan 8.370 nan 0.000 0.502 124 P HA -0.185 nan 4.420 nan 0.000 0.220 124 P C 1.363 178.726 177.300 0.105 0.000 1.148 124 P CA 0.932 64.064 63.100 0.053 0.000 0.803 124 P CB 0.283 32.020 31.700 0.062 0.000 0.782 125 H N 0.213 119.306 119.070 0.038 0.000 2.299 125 H HA -0.101 4.455 4.556 -0.000 0.000 0.302 125 H C 2.029 177.419 175.328 0.103 0.000 1.078 125 H CA 1.166 57.248 56.048 0.058 0.000 1.323 125 H CB -0.312 29.466 29.762 0.028 0.000 1.381 125 H HN -0.058 nan 8.280 nan 0.000 0.498 126 L N 0.937 122.163 121.223 0.005 0.000 2.079 126 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 126 L C 2.547 179.447 176.870 0.051 0.000 1.081 126 L CA 1.563 56.412 54.840 0.016 0.000 0.752 126 L CB -0.929 41.169 42.059 0.065 0.000 0.896 126 L HN 0.376 nan 8.230 nan 0.000 0.433 127 C N -0.407 118.871 119.300 -0.037 0.000 2.453 127 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 127 C C 2.477 177.528 174.990 0.101 0.000 1.262 127 C CA 0.875 59.834 59.018 -0.099 0.000 1.718 127 C CB -1.017 26.547 27.740 -0.294 0.000 2.031 127 C HN 0.708 nan 8.230 nan 0.000 0.480 128 D N -0.150 120.304 120.400 0.090 0.000 2.144 128 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 128 D C 1.848 178.219 176.300 0.118 0.000 0.984 128 D CA 1.071 55.132 54.000 0.103 0.000 0.834 128 D CB -0.375 40.489 40.800 0.107 0.000 0.955 128 D HN 0.539 nan 8.370 nan 0.000 0.465 129 F N 0.510 120.425 119.950 -0.058 0.000 2.069 129 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 129 F C 2.000 177.896 175.800 0.159 0.000 1.113 129 F CA 1.366 59.374 58.000 0.014 0.000 1.214 129 F CB -0.129 38.803 39.000 -0.114 0.000 0.978 129 F HN -0.022 nan 8.300 nan 0.000 0.474 130 L N 0.196 121.430 121.223 0.019 0.000 2.046 130 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 130 L C 2.386 179.301 176.870 0.074 0.000 1.077 130 L CA 1.689 56.520 54.840 -0.016 0.000 0.747 130 L CB -0.858 41.243 42.059 0.070 0.000 0.896 130 L HN 0.198 nan 8.230 nan 0.000 0.432 131 E N -0.395 119.863 120.200 0.096 0.000 2.058 131 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 131 E C 2.112 178.695 176.600 -0.028 0.000 0.997 131 E CA 1.973 58.402 56.400 0.049 0.000 0.801 131 E CB -0.141 29.601 29.700 0.070 0.000 0.746 131 E HN 0.481 nan 8.360 nan 0.000 0.450 132 T N -0.011 114.483 114.554 -0.101 0.000 2.701 132 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 132 T C 1.444 175.907 174.700 -0.396 0.000 1.040 132 T CA 1.118 63.044 62.100 -0.290 0.000 1.147 132 T CB -0.144 68.443 68.868 -0.468 0.000 0.865 132 T HN 0.263 nan 8.240 nan 0.000 0.426 133 H N -1.303 117.702 119.070 -0.109 0.000 2.622 133 H HA 0.343 4.899 4.556 -0.000 0.000 0.269 133 H C 0.977 176.050 175.328 -0.426 0.000 0.977 133 H CA 0.222 56.107 56.048 -0.272 0.000 1.179 133 H CB 0.392 29.908 29.762 -0.410 0.000 1.458 133 H HN 0.381 nan 8.280 nan 0.000 0.531 134 F N -0.433 119.456 119.950 -0.102 0.000 2.463 134 F HA 0.111 4.638 4.527 -0.000 0.000 0.271 134 F C 2.230 178.024 175.800 -0.009 0.000 0.888 134 F CA -0.122 57.849 58.000 -0.048 0.000 1.149 134 F CB -0.068 38.896 39.000 -0.060 0.000 1.071 134 F HN -0.143 nan 8.300 nan 0.000 0.802 135 L N 0.453 121.789 121.223 0.188 0.000 1.990 135 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 135 L C 1.862 178.762 176.870 0.051 0.000 1.072 135 L CA 2.191 57.087 54.840 0.095 0.000 0.755 135 L CB -0.679 41.402 42.059 0.038 0.000 0.889 135 L HN 0.190 nan 8.230 nan 0.000 0.432 136 D N -0.600 119.813 120.400 0.022 0.000 2.219 136 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 136 D C 2.143 178.446 176.300 0.005 0.000 0.970 136 D CA 0.680 54.682 54.000 0.003 0.000 0.851 136 D CB 0.217 41.007 40.800 -0.017 0.000 0.943 136 D HN 0.204 nan 8.370 nan 0.000 0.488 137 E N 0.391 120.594 120.200 0.005 0.000 2.072 137 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 137 E C 2.028 178.647 176.600 0.031 0.000 0.985 137 E CA 0.697 57.094 56.400 -0.005 0.000 0.801 137 E CB -0.128 29.540 29.700 -0.053 0.000 0.750 137 E HN 0.432 nan 8.360 nan 0.000 0.452 138 E N 0.708 120.949 120.200 0.069 0.000 2.077 138 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 138 E C 2.388 179.024 176.600 0.061 0.000 0.989 138 E CA 0.444 56.895 56.400 0.086 0.000 0.800 138 E CB -0.371 29.400 29.700 0.118 0.000 0.746 138 E HN 0.052 nan 8.360 nan 0.000 0.452 139 V N 1.697 121.638 119.914 0.044 0.000 2.231 139 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 139 V C 2.329 178.439 176.094 0.027 0.000 1.054 139 V CA 2.169 64.487 62.300 0.030 0.000 1.015 139 V CB -0.411 31.422 31.823 0.016 0.000 0.638 139 V HN 0.242 nan 8.190 nan 0.000 0.444 140 K N -0.549 119.863 120.400 0.021 0.000 2.074 140 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 140 K C 2.028 178.647 176.600 0.032 0.000 1.048 140 K CA 1.619 57.916 56.287 0.016 0.000 0.926 140 K CB -0.423 32.081 32.500 0.006 0.000 0.713 140 K HN 0.287 nan 8.250 nan 0.000 0.444 141 L N 1.194 122.445 121.223 0.046 0.000 2.141 141 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 141 L C 1.756 178.686 176.870 0.100 0.000 1.094 141 L CA 1.482 56.367 54.840 0.074 0.000 0.763 141 L CB -0.129 41.971 42.059 0.067 0.000 0.908 141 L HN 0.162 nan 8.230 nan 0.000 0.437 142 I N -0.593 120.025 120.570 0.078 0.000 2.286 142 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 142 I C 2.390 178.541 176.117 0.058 0.000 1.104 142 I CA 1.052 62.400 61.300 0.079 0.000 1.397 142 I CB -0.308 37.728 38.000 0.062 0.000 1.072 142 I HN 0.241 nan 8.210 nan 0.000 0.417 143 K N 1.885 122.306 120.400 0.034 0.000 2.097 143 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 143 K C 2.013 178.605 176.600 -0.014 0.000 1.049 143 K CA 1.658 57.949 56.287 0.007 0.000 0.933 143 K CB -0.240 32.259 32.500 -0.003 0.000 0.717 143 K HN 0.080 nan 8.250 nan 0.000 0.442 144 K N -0.126 120.276 120.400 0.003 0.000 2.026 144 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 144 K C 2.109 178.688 176.600 -0.035 0.000 1.048 144 K CA 1.830 58.092 56.287 -0.042 0.000 0.929 144 K CB -0.123 32.420 32.500 0.071 0.000 0.713 144 K HN 0.192 nan 8.250 nan 0.000 0.439 145 M N -0.175 119.510 119.600 0.142 0.000 2.213 145 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 145 M C 2.201 178.567 176.300 0.110 0.000 1.062 145 M CA 1.567 56.995 55.300 0.213 0.000 1.105 145 M CB -0.423 32.321 32.600 0.239 0.000 1.385 145 M HN 0.377 nan 8.290 nan 0.000 0.417 146 G N 0.735 109.565 108.800 0.050 0.000 2.459 146 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 146 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 146 G C 1.081 175.977 174.900 -0.007 0.000 1.183 146 G CA 1.131 46.245 45.100 0.024 0.000 0.776 146 G HN 0.388 nan 8.290 nan 0.000 0.552 147 D N 0.148 120.504 120.400 -0.073 0.000 2.123 147 D HA -0.123 4.516 4.640 -0.000 0.000 0.196 147 D C 2.128 178.369 176.300 -0.098 0.000 0.992 147 D CA 1.017 54.947 54.000 -0.118 0.000 0.833 147 D CB -0.353 40.320 40.800 -0.211 0.000 0.954 147 D HN 0.302 nan 8.370 nan 0.000 0.455 148 H N 0.677 119.720 119.070 -0.045 0.000 2.321 148 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 148 H C 2.578 177.882 175.328 -0.040 0.000 1.087 148 H CA 0.535 56.531 56.048 -0.087 0.000 1.319 148 H CB -0.502 29.154 29.762 -0.177 0.000 1.379 148 H HN 0.171 nan 8.280 nan 0.000 0.501 149 L N -0.092 121.202 121.223 0.118 0.000 2.017 149 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 149 L C 2.603 179.525 176.870 0.087 0.000 1.073 149 L CA 1.524 56.422 54.840 0.096 0.000 0.745 149 L CB -0.570 41.538 42.059 0.082 0.000 0.894 149 L HN 0.232 nan 8.230 nan 0.000 0.432 150 T N -0.514 114.072 114.554 0.052 0.000 2.720 150 T HA -0.166 4.183 4.350 -0.000 0.000 0.268 150 T C 1.704 176.450 174.700 0.077 0.000 1.037 150 T CA 1.371 63.498 62.100 0.046 0.000 1.144 150 T CB -0.206 68.667 68.868 0.009 0.000 0.864 150 T HN 0.327 nan 8.240 nan 0.000 0.444 151 N N 0.793 119.528 118.700 0.059 0.000 2.331 151 N HA 0.084 4.823 4.740 -0.000 0.000 0.180 151 N C 1.868 177.414 175.510 0.061 0.000 1.019 151 N CA 0.632 53.714 53.050 0.053 0.000 0.881 151 N CB -0.157 38.355 38.487 0.041 0.000 0.972 151 N HN 0.361 nan 8.380 nan 0.000 0.435 152 L N 0.279 121.548 121.223 0.076 0.000 2.044 152 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 152 L C 2.530 179.450 176.870 0.083 0.000 1.075 152 L CA 0.973 55.852 54.840 0.065 0.000 0.747 152 L CB -0.625 41.476 42.059 0.069 0.000 0.903 152 L HN 0.307 nan 8.230 nan 0.000 0.435 153 H N 0.891 119.977 119.070 0.028 0.000 2.421 153 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 153 H C 2.284 177.624 175.328 0.019 0.000 1.087 153 H CA 1.598 57.662 56.048 0.027 0.000 1.330 153 H CB 0.181 29.959 29.762 0.027 0.000 1.388 153 H HN 0.220 nan 8.280 nan 0.000 0.526 154 R N 0.652 121.210 120.500 0.096 0.000 2.237 154 R HA -0.020 4.320 4.340 -0.000 0.000 0.219 154 R C 1.514 177.804 176.300 -0.018 0.000 1.080 154 R CA 0.474 56.599 56.100 0.042 0.000 0.995 154 R CB -0.051 30.285 30.300 0.061 0.000 0.875 154 R HN 0.323 nan 8.270 nan 0.000 0.462 155 L N 0.475 121.684 121.223 -0.024 0.000 2.653 155 L HA 0.280 4.620 4.340 -0.000 0.000 0.232 155 L C 0.881 177.720 176.870 -0.051 0.000 1.169 155 L CA -0.286 54.538 54.840 -0.027 0.000 0.951 155 L CB 0.537 42.590 42.059 -0.010 0.000 1.181 155 L HN 0.182 nan 8.230 nan 0.000 0.460 156 G N 0.000 108.738 108.800 -0.104 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925