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 1t82_1_B DATA FIRST_RESID -5 DATA SEQUENCE HHHHXXXDEL LNRLRQTWHS TIPVSEFXQI APLSFTDGEL SVSAPLAPNI DATA SEQUENCE NLHHTXFAGS IYTIXTLTGW GXVWLQQQLL NVDGDIVLAD AHIRYLAPVT DATA SEQUENCE SAPEVKVRWP DTNLSPLQRG RKAKVKLEVQ LFCDGKLCAQ FDGLYVSVP 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 174.917 175.328 -0.684 0.000 0.993 -5 H CA 0.000 55.774 56.048 -0.456 0.000 1.023 -5 H CB 0.000 29.575 29.762 -0.312 0.000 1.292 -4 H N 1.834 120.763 119.070 -0.234 0.000 2.476 -4 H HA 0.477 5.030 4.556 -0.005 0.000 0.328 -4 H C -0.093 175.045 175.328 -0.317 0.000 1.073 -4 H CA -0.579 55.357 56.048 -0.187 0.000 1.229 -4 H CB 0.994 30.716 29.762 -0.067 0.000 1.432 -4 H HN 0.450 nan 8.280 nan 0.000 0.477 -3 H N 0.638 119.827 119.070 0.199 0.000 2.676 -3 H HA 0.187 4.740 4.556 -0.004 0.000 0.352 -3 H C 0.108 175.567 175.328 0.219 0.000 1.193 -3 H CA -0.919 55.234 56.048 0.176 0.000 1.243 -3 H CB 1.110 30.954 29.762 0.138 0.000 1.751 -3 H HN 0.627 nan 8.280 nan 0.000 0.567 3 E N 1.768 122.012 120.200 0.074 0.000 2.038 3 E HA -0.049 4.299 4.350 -0.005 0.000 0.195 3 E C 2.292 178.916 176.600 0.040 0.000 1.000 3 E CA 0.955 57.384 56.400 0.048 0.000 0.803 3 E CB -0.175 29.546 29.700 0.035 0.000 0.750 3 E HN 0.287 nan 8.360 nan 0.000 0.448 4 L N -0.004 121.243 121.223 0.039 0.000 2.056 4 L HA -0.144 4.193 4.340 -0.005 0.000 0.207 4 L C 2.324 179.204 176.870 0.016 0.000 1.078 4 L CA 0.821 55.697 54.840 0.060 0.000 0.749 4 L CB -0.331 41.749 42.059 0.035 0.000 0.901 4 L HN 0.170 nan 8.230 nan 0.000 0.433 5 L N -0.545 120.627 121.223 -0.085 0.000 2.083 5 L HA -0.222 4.115 4.340 -0.005 0.000 0.209 5 L C 2.049 178.781 176.870 -0.229 0.000 1.083 5 L CA 1.542 56.224 54.840 -0.264 0.000 0.752 5 L CB -0.616 41.101 42.059 -0.569 0.000 0.899 5 L HN 0.345 nan 8.230 nan 0.000 0.433 6 N N -0.358 118.302 118.700 -0.067 0.000 2.188 6 N HA -0.192 4.546 4.740 -0.005 0.000 0.184 6 N C 1.915 177.332 175.510 -0.155 0.000 1.018 6 N CA 0.720 53.730 53.050 -0.067 0.000 0.858 6 N CB -0.034 38.463 38.487 0.017 0.000 0.989 6 N HN 0.128 nan 8.380 nan 0.000 0.426 7 R N 0.797 121.240 120.500 -0.094 0.000 2.081 7 R HA -0.050 4.288 4.340 -0.005 0.000 0.235 7 R C 1.942 178.033 176.300 -0.348 0.000 1.131 7 R CA 0.871 56.930 56.100 -0.067 0.000 0.960 7 R CB -0.537 29.868 30.300 0.175 0.000 0.856 7 R HN 0.185 nan 8.270 nan 0.000 0.436 8 L N 0.794 121.675 121.223 -0.570 0.000 2.017 8 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 8 L C 2.326 178.479 176.870 -1.195 0.000 1.073 8 L CA 1.843 55.949 54.840 -1.222 0.000 0.745 8 L CB -0.691 40.717 42.059 -1.085 0.000 0.894 8 L HN 0.158 nan 8.230 nan 0.000 0.432 9 R N -0.446 119.560 120.500 -0.824 0.000 2.091 9 R HA -0.217 4.120 4.340 -0.005 0.000 0.238 9 R C 2.306 178.266 176.300 -0.567 0.000 1.136 9 R CA 1.930 57.633 56.100 -0.662 0.000 0.959 9 R CB -0.505 29.506 30.300 -0.481 0.000 0.856 9 R HN 0.533 nan 8.270 nan 0.000 0.437 10 Q N -0.024 119.532 119.800 -0.406 0.000 2.124 10 Q HA -0.068 4.269 4.340 -0.005 0.000 0.202 10 Q C 1.738 177.630 176.000 -0.180 0.000 0.977 10 Q CA 2.395 58.057 55.803 -0.234 0.000 0.850 10 Q CB -0.443 28.209 28.738 -0.142 0.000 0.901 10 Q HN 0.290 nan 8.270 nan 0.000 0.429 11 T N -0.076 114.301 114.554 -0.294 0.000 2.746 11 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 11 T C 1.004 175.645 174.700 -0.099 0.000 1.039 11 T CA 1.273 63.236 62.100 -0.229 0.000 1.142 11 T CB -0.339 68.260 68.868 -0.447 0.000 0.866 11 T HN 0.374 nan 8.240 nan 0.000 0.444 12 W N 1.712 122.846 121.300 -0.278 0.000 2.353 12 W HA -0.014 4.643 4.660 -0.005 0.000 0.319 12 W C 2.352 178.857 176.519 -0.023 0.000 1.207 12 W CA 0.609 57.828 57.345 -0.210 0.000 1.291 12 W CB -1.522 27.823 29.460 -0.192 0.000 1.159 12 W HN 0.575 nan 8.180 nan 0.000 0.478 13 H N -0.412 118.737 119.070 0.132 0.000 2.456 13 H HA -0.109 4.444 4.556 -0.005 0.000 0.296 13 H C 2.288 177.632 175.328 0.026 0.000 1.079 13 H CA 1.438 57.521 56.048 0.057 0.000 1.322 13 H CB -0.067 29.720 29.762 0.042 0.000 1.388 13 H HN 0.045 nan 8.280 nan 0.000 0.538 14 S N 0.022 115.802 115.700 0.132 0.000 2.478 14 S HA -0.082 4.385 4.470 -0.005 0.000 0.222 14 S C 2.043 176.672 174.600 0.049 0.000 1.008 14 S CA 0.955 59.198 58.200 0.072 0.000 0.928 14 S CB -0.032 63.194 63.200 0.043 0.000 0.781 14 S HN 0.501 nan 8.310 nan 0.000 0.518 15 T N -1.078 113.501 114.554 0.042 0.000 2.969 15 T HA 0.458 4.806 4.350 -0.005 0.000 0.250 15 T C 0.420 175.116 174.700 -0.007 0.000 1.021 15 T CA -0.284 61.825 62.100 0.016 0.000 1.003 15 T CB -0.318 68.554 68.868 0.006 0.000 1.040 15 T HN 0.375 nan 8.240 nan 0.000 0.492 16 I N 2.370 122.938 120.570 -0.003 0.000 2.537 16 I HA 0.345 4.512 4.170 -0.005 0.000 0.276 16 I C -2.234 173.875 176.117 -0.013 0.000 1.063 16 I CA -2.613 58.662 61.300 -0.041 0.000 1.144 16 I CB 2.289 40.218 38.000 -0.118 0.000 1.252 16 I HN -0.132 nan 8.210 nan 0.000 0.480 17 P HA -0.188 nan 4.420 nan 0.000 0.217 17 P C 1.817 179.121 177.300 0.006 0.000 1.151 17 P CA 1.100 64.199 63.100 -0.001 0.000 0.849 17 P CB 0.331 32.026 31.700 -0.009 0.000 0.787 18 V N 0.241 120.148 119.914 -0.013 0.000 2.407 18 V HA -0.253 3.865 4.120 -0.005 0.000 0.248 18 V C 2.514 178.620 176.094 0.020 0.000 1.055 18 V CA 2.450 64.757 62.300 0.011 0.000 1.049 18 V CB -1.552 30.258 31.823 -0.023 0.000 0.662 18 V HN 0.305 nan 8.190 nan 0.000 0.455 19 S N -0.408 115.262 115.700 -0.050 0.000 2.402 19 S HA -0.250 4.218 4.470 -0.005 0.000 0.229 19 S C 1.910 176.439 174.600 -0.118 0.000 1.021 19 S CA 1.694 59.844 58.200 -0.082 0.000 0.974 19 S CB -0.344 62.790 63.200 -0.110 0.000 0.800 19 S HN 0.759 nan 8.310 nan 0.000 0.484 20 E N 0.060 120.144 120.200 -0.193 0.000 2.076 20 E HA 0.028 4.375 4.350 -0.005 0.000 0.190 20 E C 0.738 177.193 176.600 -0.241 0.000 0.979 20 E CA 0.062 56.166 56.400 -0.494 0.000 0.807 20 E CB -0.104 29.422 29.700 -0.291 0.000 0.761 20 E HN 0.591 nan 8.360 nan 0.000 0.454 24 I N 1.431 122.048 120.570 0.078 0.000 2.496 24 I HA 0.515 4.683 4.170 -0.005 0.000 0.285 24 I C 0.391 176.687 176.117 0.299 0.000 1.080 24 I CA -0.034 61.322 61.300 0.093 0.000 1.404 24 I CB 1.045 38.974 38.000 -0.119 0.000 1.403 24 I HN 0.168 nan 8.210 nan 0.000 0.539 25 A N 7.805 130.777 122.820 0.254 0.000 2.574 25 A HA 0.762 5.079 4.320 -0.005 0.000 0.297 25 A C -2.853 174.882 177.584 0.251 0.000 1.062 25 A CA -1.481 50.719 52.037 0.272 0.000 0.686 25 A CB 1.547 20.639 19.000 0.154 0.000 1.285 25 A HN 0.371 nan 8.150 nan 0.000 0.403 26 P HA 0.401 nan 4.420 nan 0.000 0.271 26 P C 0.300 177.679 177.300 0.130 0.000 1.218 26 P CA -0.185 62.967 63.100 0.086 0.000 0.780 26 P CB 0.713 32.318 31.700 -0.157 0.000 0.901 27 L N 0.412 121.711 121.223 0.127 0.000 2.445 27 L HA 0.198 4.535 4.340 -0.005 0.000 0.207 27 L C 0.692 177.675 176.870 0.188 0.000 1.053 27 L CA 0.682 55.635 54.840 0.187 0.000 0.841 27 L CB 0.041 42.176 42.059 0.127 0.000 1.074 27 L HN 0.508 nan 8.230 nan 0.000 0.479 28 S N -1.597 114.170 115.700 0.111 0.000 2.595 28 S HA 0.467 4.934 4.470 -0.005 0.000 0.270 28 S C -1.458 173.258 174.600 0.193 0.000 1.145 28 S CA -0.660 57.621 58.200 0.134 0.000 0.825 28 S CB 2.150 65.456 63.200 0.177 0.000 1.107 28 S HN -0.009 nan 8.310 nan 0.000 0.461 29 F N 1.345 121.286 119.950 -0.014 0.000 3.034 29 F HA 0.706 5.230 4.527 -0.006 0.000 0.371 29 F C -0.726 175.072 175.800 -0.005 0.000 1.233 29 F CA 0.100 58.089 58.000 -0.019 0.000 1.134 29 F CB 1.437 40.400 39.000 -0.060 0.000 1.495 29 F HN 1.042 nan 8.300 nan 0.000 0.563 30 T N 3.213 117.607 114.554 -0.266 0.000 2.923 30 T HA 0.403 4.750 4.350 -0.005 0.000 0.311 30 T C -0.748 173.803 174.700 -0.249 0.000 1.183 30 T CA -0.171 61.739 62.100 -0.317 0.000 1.020 30 T CB 1.307 70.101 68.868 -0.123 0.000 1.165 30 T HN 0.487 nan 8.240 nan 0.000 0.482 31 D N 1.912 122.169 120.400 -0.239 0.000 2.811 31 D HA -0.135 4.503 4.640 -0.005 0.000 0.231 31 D C 0.974 177.222 176.300 -0.087 0.000 1.157 31 D CA 2.512 56.434 54.000 -0.130 0.000 0.716 31 D CB -1.260 39.503 40.800 -0.062 0.000 1.077 31 D HN 1.419 nan 8.370 nan 0.000 0.428 32 G N -0.299 108.397 108.800 -0.173 0.000 2.162 32 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.260 32 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.260 32 G C 0.072 175.092 174.900 0.200 0.000 0.976 32 G CA 0.443 45.569 45.100 0.043 0.000 0.655 32 G HN 0.615 nan 8.290 nan 0.000 0.533 33 E N -0.284 119.997 120.200 0.135 0.000 2.176 33 E HA 0.613 4.960 4.350 -0.005 0.000 0.267 33 E C -0.683 176.121 176.600 0.340 0.000 0.893 33 E CA -1.084 55.450 56.400 0.222 0.000 0.761 33 E CB 1.053 30.831 29.700 0.130 0.000 1.133 33 E HN 0.275 nan 8.360 nan 0.000 0.409 34 L N 3.402 124.830 121.223 0.342 0.000 2.295 34 L HA 0.483 4.820 4.340 -0.005 0.000 0.285 34 L C -1.180 175.799 176.870 0.182 0.000 1.035 34 L CA -0.011 54.998 54.840 0.281 0.000 0.806 34 L CB 1.739 43.865 42.059 0.111 0.000 1.214 34 L HN 0.373 nan 8.230 nan 0.000 0.426 35 S N 3.680 119.476 115.700 0.159 0.000 2.473 35 S HA 0.849 5.316 4.470 -0.005 0.000 0.307 35 S C -0.840 173.835 174.600 0.125 0.000 1.094 35 S CA -0.542 57.737 58.200 0.132 0.000 1.070 35 S CB 1.734 65.004 63.200 0.117 0.000 1.019 35 S HN 0.472 nan 8.310 nan 0.000 0.480 36 V N 1.761 121.749 119.914 0.122 0.000 3.040 36 V HA 0.870 4.988 4.120 -0.005 0.000 0.312 36 V C -0.078 176.075 176.094 0.098 0.000 1.115 36 V CA -0.510 61.870 62.300 0.132 0.000 0.998 36 V CB 2.329 34.244 31.823 0.154 0.000 1.042 36 V HN 0.810 nan 8.190 nan 0.000 0.433 37 S N 0.677 116.435 115.700 0.097 0.000 2.688 37 S HA 0.972 5.440 4.470 -0.005 0.000 0.275 37 S C -1.446 173.189 174.600 0.059 0.000 1.175 37 S CA 0.207 58.449 58.200 0.071 0.000 0.818 37 S CB 2.002 65.247 63.200 0.076 0.000 1.157 37 S HN 1.802 nan 8.310 nan 0.000 0.482 38 A N 2.043 124.889 122.820 0.043 0.000 2.594 38 A HA 0.774 5.091 4.320 -0.005 0.000 0.296 38 A C -3.168 174.431 177.584 0.025 0.000 1.061 38 A CA -1.164 50.890 52.037 0.029 0.000 0.689 38 A CB 1.270 20.273 19.000 0.004 0.000 1.280 38 A HN 0.549 nan 8.150 nan 0.000 0.406 39 P HA 0.231 nan 4.420 nan 0.000 0.274 39 P C 0.559 177.865 177.300 0.011 0.000 1.237 39 P CA -0.286 62.819 63.100 0.009 0.000 0.793 39 P CB 0.951 32.645 31.700 -0.011 0.000 0.977 40 L N 2.807 124.045 121.223 0.025 0.000 2.095 40 L HA -0.022 4.315 4.340 -0.005 0.000 0.204 40 L C 2.499 179.389 176.870 0.033 0.000 1.080 40 L CA 2.094 56.959 54.840 0.043 0.000 0.759 40 L CB -1.791 40.303 42.059 0.059 0.000 0.914 40 L HN 0.510 nan 8.230 nan 0.000 0.439 41 A N 1.155 123.983 122.820 0.014 0.000 1.882 41 A HA -0.243 4.074 4.320 -0.005 0.000 0.220 41 A C 0.026 177.593 177.584 -0.028 0.000 1.253 41 A CA 2.673 54.710 52.037 -0.000 0.000 0.664 41 A CB -2.502 16.484 19.000 -0.023 0.000 0.838 41 A HN 0.548 nan 8.150 nan 0.000 0.460 42 P HA -0.017 nan 4.420 nan 0.000 0.236 42 P C -0.007 177.313 177.300 0.033 0.000 1.177 42 P CA 1.104 64.109 63.100 -0.158 0.000 0.773 42 P CB -0.376 31.006 31.700 -0.530 0.000 0.878 43 N N 0.233 118.962 118.700 0.049 0.000 2.251 43 N HA 0.159 4.896 4.740 -0.005 0.000 0.217 43 N C 0.835 176.433 175.510 0.145 0.000 1.124 43 N CA -0.406 52.724 53.050 0.134 0.000 0.843 43 N CB -0.090 38.466 38.487 0.115 0.000 1.024 43 N HN 0.303 nan 8.380 nan 0.000 0.501 44 I N -1.667 118.949 120.570 0.075 0.000 3.021 44 I HA 0.385 4.552 4.170 -0.005 0.000 0.303 44 I C 0.020 176.134 176.117 -0.005 0.000 1.044 44 I CA -0.896 60.431 61.300 0.044 0.000 1.266 44 I CB 0.795 38.780 38.000 -0.024 0.000 1.447 44 I HN -0.032 nan 8.210 nan 0.000 0.593 45 N N 1.776 120.468 118.700 -0.012 0.000 3.091 45 N HA 0.320 5.057 4.740 -0.005 0.000 0.329 45 N C 0.379 175.785 175.510 -0.174 0.000 1.430 45 N CA -0.689 52.330 53.050 -0.053 0.000 0.755 45 N CB 0.181 38.757 38.487 0.147 0.000 1.626 45 N HN 0.789 nan 8.380 nan 0.000 0.614 46 L N -2.499 118.594 121.223 -0.216 0.000 2.265 46 L HA 0.119 4.457 4.340 -0.005 0.000 0.215 46 L C 1.005 177.687 176.870 -0.313 0.000 1.117 46 L CA 1.597 56.244 54.840 -0.322 0.000 0.782 46 L CB -1.286 40.562 42.059 -0.353 0.000 0.914 46 L HN 0.600 nan 8.230 nan 0.000 0.441 47 H N -1.047 118.005 119.070 -0.029 0.000 2.539 47 H HA 0.171 4.724 4.556 -0.004 0.000 0.267 47 H C 0.127 175.543 175.328 0.147 0.000 0.982 47 H CA 0.513 56.598 56.048 0.061 0.000 1.146 47 H CB -0.207 29.586 29.762 0.052 0.000 1.382 47 H HN 0.424 nan 8.280 nan 0.000 0.577 48 H N -0.425 118.707 119.070 0.104 0.000 2.992 48 H HA -0.157 4.396 4.556 -0.005 0.000 0.266 48 H C 0.231 175.614 175.328 0.092 0.000 1.200 48 H CA 1.134 57.228 56.048 0.075 0.000 1.135 48 H CB -1.733 28.061 29.762 0.053 0.000 1.282 48 H HN 0.565 nan 8.280 nan 0.000 0.351 52 A N 3.577 126.055 122.820 -0.570 0.000 1.948 52 A HA 0.005 4.323 4.320 -0.005 0.000 0.220 52 A C 2.065 179.304 177.584 -0.576 0.000 1.177 52 A CA 2.302 53.990 52.037 -0.582 0.000 0.636 52 A CB -1.335 17.204 19.000 -0.768 0.000 0.815 52 A HN 1.450 nan 8.150 nan 0.000 0.449 53 G N -1.270 106.642 108.800 -1.480 0.000 2.408 53 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.217 53 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.217 53 G C 1.784 176.584 174.900 -0.166 0.000 1.150 53 G CA 1.198 45.872 45.100 -0.709 0.000 0.776 53 G HN 0.501 nan 8.290 nan 0.000 0.542 54 S N 0.399 116.050 115.700 -0.083 0.000 2.371 54 S HA 0.017 4.484 4.470 -0.005 0.000 0.224 54 S C 2.265 176.887 174.600 0.036 0.000 1.029 54 S CA 0.534 58.791 58.200 0.094 0.000 0.978 54 S CB -0.169 63.150 63.200 0.199 0.000 0.833 54 S HN 0.368 nan 8.310 nan 0.000 0.466 55 I N 0.312 120.906 120.570 0.041 0.000 2.127 55 I HA -0.263 3.904 4.170 -0.005 0.000 0.241 55 I C 2.289 178.412 176.117 0.010 0.000 1.075 55 I CA 1.749 63.081 61.300 0.055 0.000 1.334 55 I CB -0.437 37.671 38.000 0.180 0.000 1.040 55 I HN 0.310 nan 8.210 nan 0.000 0.405 56 Y N 1.671 121.947 120.300 -0.039 0.000 2.145 56 Y HA -0.303 4.243 4.550 -0.006 0.000 0.286 56 Y C 2.739 178.568 175.900 -0.119 0.000 1.145 56 Y CA 2.350 60.418 58.100 -0.053 0.000 1.148 56 Y CB -0.561 37.913 38.460 0.023 0.000 0.981 56 Y HN 0.063 nan 8.280 nan 0.000 0.507 57 T N 1.877 116.458 114.554 0.046 0.000 2.684 57 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 57 T C 1.188 175.727 174.700 -0.268 0.000 1.036 57 T CA 1.304 63.355 62.100 -0.083 0.000 1.148 57 T CB -0.594 68.274 68.868 0.000 0.000 0.863 57 T HN 0.372 nan 8.240 nan 0.000 0.436 61 L N 1.469 122.518 121.223 -0.291 0.000 2.156 61 L HA 0.050 4.388 4.340 -0.005 0.000 0.208 61 L C 2.578 179.448 176.870 -0.001 0.000 1.095 61 L CA 1.741 56.405 54.840 -0.294 0.000 0.770 61 L CB -0.418 41.115 42.059 -0.877 0.000 0.914 61 L HN 0.322 nan 8.230 nan 0.000 0.439 62 T N -0.581 113.924 114.554 -0.081 0.000 2.777 62 T HA -0.102 4.245 4.350 -0.005 0.000 0.266 62 T C 1.818 176.567 174.700 0.082 0.000 1.040 62 T CA 1.307 63.449 62.100 0.070 0.000 1.141 62 T CB -0.396 68.459 68.868 -0.021 0.000 0.868 62 T HN 0.539 nan 8.240 nan 0.000 0.444 63 G N -0.213 108.591 108.800 0.008 0.000 2.421 63 G HA2 -0.216 3.742 3.960 -0.005 0.000 0.216 63 G HA3 -0.216 3.742 3.960 -0.005 0.000 0.216 63 G C 1.368 176.086 174.900 -0.303 0.000 1.171 63 G CA 0.604 45.666 45.100 -0.064 0.000 0.775 63 G HN 0.573 nan 8.290 nan 0.000 0.543 64 W N 2.010 123.125 121.300 -0.308 0.000 2.335 64 W HA 0.090 4.747 4.660 -0.005 0.000 0.311 64 W C 1.828 178.347 176.519 0.001 0.000 1.213 64 W CA 1.237 58.481 57.345 -0.168 0.000 1.274 64 W CB -0.475 29.067 29.460 0.137 0.000 1.148 64 W HN 0.241 nan 8.180 nan 0.000 0.498 68 W N 1.744 122.658 121.300 -0.643 0.000 2.335 68 W HA -0.117 4.540 4.660 -0.006 0.000 0.311 68 W C 1.942 178.177 176.519 -0.473 0.000 1.213 68 W CA 2.703 59.670 57.345 -0.631 0.000 1.274 68 W CB -0.157 28.835 29.460 -0.779 0.000 1.148 68 W HN 0.263 nan 8.180 nan 0.000 0.498 69 L N 0.267 121.345 121.223 -0.242 0.000 2.012 69 L HA -0.304 4.033 4.340 -0.005 0.000 0.210 69 L C 2.836 179.388 176.870 -0.530 0.000 1.073 69 L CA 1.351 55.926 54.840 -0.442 0.000 0.748 69 L CB -1.039 40.634 42.059 -0.644 0.000 0.891 69 L HN 0.042 nan 8.230 nan 0.000 0.431 70 Q N -0.192 119.252 119.800 -0.595 0.000 2.124 70 Q HA -0.224 4.113 4.340 -0.005 0.000 0.202 70 Q C 2.158 177.883 176.000 -0.457 0.000 0.977 70 Q CA 1.469 56.892 55.803 -0.632 0.000 0.850 70 Q CB -0.271 27.804 28.738 -1.104 0.000 0.901 70 Q HN 0.629 nan 8.270 nan 0.000 0.429 71 Q N -0.141 119.382 119.800 -0.462 0.000 2.119 71 Q HA -0.130 4.207 4.340 -0.005 0.000 0.201 71 Q C 2.100 177.838 176.000 -0.437 0.000 0.972 71 Q CA 0.768 56.335 55.803 -0.393 0.000 0.847 71 Q CB 0.068 28.566 28.738 -0.400 0.000 0.903 71 Q HN 0.347 nan 8.270 nan 0.000 0.433 72 Q N 0.594 120.024 119.800 -0.617 0.000 2.084 72 Q HA -0.109 4.228 4.340 -0.005 0.000 0.202 72 Q C 2.219 178.007 176.000 -0.353 0.000 0.978 72 Q CA 1.072 56.525 55.803 -0.583 0.000 0.844 72 Q CB -0.241 28.003 28.738 -0.825 0.000 0.898 72 Q HN 0.438 nan 8.270 nan 0.000 0.426 73 L N 0.025 121.064 121.223 -0.306 0.000 2.131 73 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 73 L C 2.122 178.896 176.870 -0.160 0.000 1.092 73 L CA 0.812 55.536 54.840 -0.194 0.000 0.759 73 L CB -0.274 41.688 42.059 -0.162 0.000 0.903 73 L HN 0.163 nan 8.230 nan 0.000 0.435 74 L N -1.100 120.016 121.223 -0.178 0.000 2.567 74 L HA 0.049 4.386 4.340 -0.005 0.000 0.225 74 L C 0.698 177.493 176.870 -0.125 0.000 1.119 74 L CA 0.073 54.837 54.840 -0.128 0.000 0.871 74 L CB -0.294 41.697 42.059 -0.112 0.000 1.036 74 L HN 0.439 nan 8.230 nan 0.000 0.459 75 N N 0.861 119.462 118.700 -0.164 0.000 2.756 75 N HA -0.160 4.577 4.740 -0.005 0.000 0.248 75 N C -0.519 174.913 175.510 -0.131 0.000 1.062 75 N CA 0.128 53.088 53.050 -0.150 0.000 0.696 75 N CB -0.401 38.022 38.487 -0.107 0.000 0.946 75 N HN 0.184 nan 8.380 nan 0.000 0.548 76 V N -1.746 118.074 119.914 -0.155 0.000 2.628 76 V HA 0.705 4.823 4.120 -0.005 0.000 0.306 76 V C -0.184 175.828 176.094 -0.136 0.000 1.045 76 V CA -0.795 61.433 62.300 -0.120 0.000 0.905 76 V CB 2.084 33.848 31.823 -0.099 0.000 0.997 76 V HN 0.086 nan 8.190 nan 0.000 0.436 77 D N 2.380 122.727 120.400 -0.089 0.000 2.193 77 D HA 0.796 5.433 4.640 -0.005 0.000 0.244 77 D C 0.184 176.460 176.300 -0.041 0.000 1.064 77 D CA 0.432 54.390 54.000 -0.070 0.000 0.845 77 D CB 1.765 42.543 40.800 -0.037 0.000 1.148 77 D HN 1.246 nan 8.370 nan 0.000 0.464 78 G N 0.874 109.656 108.800 -0.030 0.000 2.752 78 G HA2 0.346 4.303 3.960 -0.005 0.000 0.298 78 G HA3 0.346 4.303 3.960 -0.005 0.000 0.298 78 G C -1.620 173.305 174.900 0.041 0.000 1.434 78 G CA -0.915 44.187 45.100 0.003 0.000 1.004 78 G HN 0.348 nan 8.290 nan 0.000 0.560 79 D N 1.555 122.005 120.400 0.084 0.000 2.336 79 D HA 0.325 4.962 4.640 -0.005 0.000 0.249 79 D C 0.590 176.988 176.300 0.164 0.000 1.213 79 D CA -0.176 53.913 54.000 0.148 0.000 0.870 79 D CB 0.451 41.338 40.800 0.145 0.000 1.076 79 D HN 0.306 nan 8.370 nan 0.000 0.483 80 I N 4.026 124.720 120.570 0.206 0.000 2.352 80 I HA 0.235 4.402 4.170 -0.005 0.000 0.290 80 I C -0.351 176.033 176.117 0.446 0.000 1.036 80 I CA -0.680 60.744 61.300 0.208 0.000 1.336 80 I CB 1.190 39.088 38.000 -0.170 0.000 1.407 80 I HN 0.104 nan 8.210 nan 0.000 0.497 81 V N 6.993 127.126 119.914 0.366 0.000 2.638 81 V HA 0.280 4.397 4.120 -0.005 0.000 0.306 81 V C -0.317 175.938 176.094 0.269 0.000 1.052 81 V CA -0.788 61.713 62.300 0.335 0.000 0.885 81 V CB 2.114 34.062 31.823 0.208 0.000 0.999 81 V HN 0.447 nan 8.190 nan 0.000 0.424 82 L N 4.381 125.726 121.223 0.205 0.000 2.361 82 L HA 0.585 4.922 4.340 -0.005 0.000 0.278 82 L C 1.068 177.918 176.870 -0.033 0.000 1.113 82 L CA 0.946 55.734 54.840 -0.087 0.000 0.849 82 L CB 1.055 43.048 42.059 -0.110 0.000 1.155 82 L HN 0.800 nan 8.230 nan 0.000 0.452 83 A N 3.997 126.773 122.820 -0.074 0.000 1.901 83 A HA 0.177 4.495 4.320 -0.005 0.000 0.210 83 A C 0.234 177.795 177.584 -0.039 0.000 1.208 83 A CA 1.015 53.036 52.037 -0.026 0.000 0.644 83 A CB -0.226 18.768 19.000 -0.010 0.000 0.863 83 A HN 0.803 nan 8.150 nan 0.000 0.454 84 D N -2.432 117.919 120.400 -0.082 0.000 2.655 84 D HA 0.581 5.218 4.640 -0.005 0.000 0.229 84 D C -0.934 175.290 176.300 -0.127 0.000 1.229 84 D CA 0.159 54.117 54.000 -0.069 0.000 0.807 84 D CB 1.437 42.203 40.800 -0.057 0.000 1.514 84 D HN 0.483 nan 8.370 nan 0.000 0.444 85 A N 0.582 123.343 122.820 -0.098 0.000 2.594 85 A HA 0.611 4.929 4.320 -0.005 0.000 0.295 85 A C -1.972 175.551 177.584 -0.103 0.000 1.071 85 A CA -0.784 51.114 52.037 -0.231 0.000 0.685 85 A CB 1.840 20.687 19.000 -0.255 0.000 1.285 85 A HN 0.751 nan 8.150 nan 0.000 0.405 86 H N 0.362 119.226 119.070 -0.344 0.000 2.589 86 H HA 0.786 5.340 4.556 -0.004 0.000 0.351 86 H C -1.582 173.620 175.328 -0.211 0.000 1.074 86 H CA -0.617 55.313 56.048 -0.198 0.000 1.203 86 H CB 1.214 30.880 29.762 -0.160 0.000 1.558 86 H HN 0.778 nan 8.280 nan 0.000 0.522 87 I N 4.803 125.061 120.570 -0.521 0.000 2.582 87 I HA 0.524 4.691 4.170 -0.005 0.000 0.292 87 I C -1.259 174.503 176.117 -0.592 0.000 1.066 87 I CA -0.762 60.271 61.300 -0.445 0.000 1.053 87 I CB 1.196 39.123 38.000 -0.122 0.000 1.241 87 I HN 0.651 nan 8.210 nan 0.000 0.421 88 R N 6.180 126.367 120.500 -0.521 0.000 2.534 88 R HA 0.420 4.757 4.340 -0.005 0.000 0.301 88 R C -1.893 174.209 176.300 -0.330 0.000 0.961 88 R CA -0.698 55.207 56.100 -0.325 0.000 0.871 88 R CB 1.845 32.022 30.300 -0.204 0.000 1.170 88 R HN 0.468 nan 8.270 nan 0.000 0.446 89 Y N 3.142 123.402 120.300 -0.065 0.000 2.385 89 Y HA 0.202 4.750 4.550 -0.004 0.000 0.341 89 Y C 1.236 177.109 175.900 -0.046 0.000 0.965 89 Y CA -0.457 57.611 58.100 -0.052 0.000 1.180 89 Y CB 1.010 39.443 38.460 -0.046 0.000 1.139 89 Y HN 0.454 nan 8.280 nan 0.000 0.502 90 L N 2.191 123.448 121.223 0.057 0.000 2.221 90 L HA 0.416 4.753 4.340 -0.005 0.000 0.202 90 L C 0.870 177.759 176.870 0.031 0.000 1.074 90 L CA 0.351 55.206 54.840 0.025 0.000 0.795 90 L CB 0.065 42.114 42.059 -0.017 0.000 0.960 90 L HN 0.645 nan 8.230 nan 0.000 0.458 91 A N -0.986 121.855 122.820 0.035 0.000 2.606 91 A HA 0.676 4.993 4.320 -0.005 0.000 0.293 91 A C -2.685 174.918 177.584 0.032 0.000 1.082 91 A CA -1.007 51.045 52.037 0.025 0.000 0.685 91 A CB 0.640 19.650 19.000 0.017 0.000 1.284 91 A HN -0.178 nan 8.150 nan 0.000 0.408 92 P HA 0.321 nan 4.420 nan 0.000 0.269 92 P C -0.737 176.586 177.300 0.038 0.000 1.209 92 P CA -0.093 63.016 63.100 0.016 0.000 0.776 92 P CB 0.662 32.353 31.700 -0.015 0.000 0.876 93 V N 2.771 122.718 119.914 0.055 0.000 2.333 93 V HA 0.142 4.259 4.120 -0.005 0.000 0.274 93 V C 1.308 177.442 176.094 0.067 0.000 1.028 93 V CA 0.105 62.441 62.300 0.061 0.000 0.851 93 V CB 0.603 32.467 31.823 0.067 0.000 1.000 93 V HN 0.738 nan 8.190 nan 0.000 0.456 94 T N -0.217 114.374 114.554 0.062 0.000 3.086 94 T HA 0.260 4.607 4.350 -0.005 0.000 0.250 94 T C 0.549 175.286 174.700 0.062 0.000 1.074 94 T CA 0.387 62.526 62.100 0.064 0.000 0.988 94 T CB 0.056 68.956 68.868 0.054 0.000 0.988 94 T HN 0.773 nan 8.240 nan 0.000 0.530 95 S N -0.127 115.609 115.700 0.060 0.000 2.661 95 S HA 0.699 5.166 4.470 -0.005 0.000 0.268 95 S C -0.700 173.933 174.600 0.055 0.000 1.162 95 S CA -0.810 57.422 58.200 0.054 0.000 0.817 95 S CB 0.772 64.000 63.200 0.047 0.000 1.141 95 S HN 0.647 nan 8.310 nan 0.000 0.477 96 A N 2.516 125.365 122.820 0.048 0.000 2.553 96 A HA 0.512 4.830 4.320 -0.005 0.000 0.258 96 A C -1.757 175.862 177.584 0.058 0.000 1.069 96 A CA -0.281 51.785 52.037 0.049 0.000 0.767 96 A CB -1.029 17.997 19.000 0.043 0.000 0.997 96 A HN 0.628 nan 8.150 nan 0.000 0.512 97 P HA 0.348 nan 4.420 nan 0.000 0.280 97 P C -0.728 176.629 177.300 0.094 0.000 1.272 97 P CA -0.518 62.631 63.100 0.081 0.000 0.819 97 P CB 1.081 32.821 31.700 0.067 0.000 1.122 98 E N -0.042 120.243 120.200 0.140 0.000 2.114 98 E HA 0.363 4.710 4.350 -0.005 0.000 0.266 98 E C -0.905 175.820 176.600 0.208 0.000 0.896 98 E CA -0.833 55.660 56.400 0.154 0.000 0.750 98 E CB 1.555 31.342 29.700 0.144 0.000 1.121 98 E HN 0.135 nan 8.360 nan 0.000 0.413 99 V N 4.321 124.318 119.914 0.138 0.000 2.350 99 V HA 0.303 4.420 4.120 -0.005 0.000 0.276 99 V C -0.112 176.066 176.094 0.139 0.000 1.028 99 V CA -0.625 61.741 62.300 0.109 0.000 0.860 99 V CB 0.927 32.760 31.823 0.018 0.000 0.990 99 V HN 0.548 nan 8.190 nan 0.000 0.453 100 K N 3.514 124.030 120.400 0.192 0.000 2.318 100 K HA 0.855 5.172 4.320 -0.005 0.000 0.249 100 K C -1.415 175.289 176.600 0.174 0.000 0.942 100 K CA -0.865 55.537 56.287 0.192 0.000 0.808 100 K CB 3.005 35.643 32.500 0.231 0.000 1.189 100 K HN 0.408 nan 8.250 nan 0.000 0.428 101 V N 2.089 122.105 119.914 0.169 0.000 2.808 101 V HA 0.466 4.583 4.120 -0.005 0.000 0.308 101 V C -1.593 174.626 176.094 0.208 0.000 1.099 101 V CA -0.737 61.669 62.300 0.177 0.000 0.920 101 V CB 1.952 33.870 31.823 0.160 0.000 1.014 101 V HN 0.785 nan 8.190 nan 0.000 0.425 102 R N 6.059 126.682 120.500 0.204 0.000 2.445 102 R HA 0.347 4.684 4.340 -0.005 0.000 0.308 102 R C -0.792 175.670 176.300 0.269 0.000 0.961 102 R CA -0.685 55.548 56.100 0.222 0.000 0.862 102 R CB 1.207 31.599 30.300 0.154 0.000 1.144 102 R HN 0.877 nan 8.270 nan 0.000 0.447 103 W N 7.658 129.018 121.300 0.100 0.000 2.308 103 W HA 0.141 4.801 4.660 0.001 0.000 0.324 103 W C -1.869 174.685 176.519 0.058 0.000 1.387 103 W CA -1.586 55.807 57.345 0.079 0.000 1.250 103 W CB 1.221 30.740 29.460 0.098 0.000 1.257 103 W HN 0.556 nan 8.180 nan 0.000 0.554 104 P HA -0.011 nan 4.420 nan 0.000 0.256 104 P C -0.585 176.369 177.300 -0.577 0.000 1.384 104 P CA 0.347 63.177 63.100 -0.451 0.000 0.879 104 P CB 0.066 31.546 31.700 -0.366 0.000 1.403 105 D N -0.698 119.165 120.400 -0.895 0.000 2.723 105 D HA -0.099 4.538 4.640 -0.005 0.000 0.236 105 D C -0.375 175.726 176.300 -0.331 0.000 1.138 105 D CA 1.036 54.803 54.000 -0.388 0.000 0.676 105 D CB -2.314 38.438 40.800 -0.079 0.000 1.069 105 D HN 0.209 nan 8.370 nan 0.000 0.430 106 T N 0.842 114.999 114.554 -0.663 0.000 2.930 106 T HA 0.024 4.371 4.350 -0.005 0.000 0.306 106 T C 0.854 175.578 174.700 0.039 0.000 1.045 106 T CA -0.315 61.605 62.100 -0.300 0.000 1.134 106 T CB 0.897 69.517 68.868 -0.413 0.000 0.961 106 T HN 0.230 nan 8.240 nan 0.000 0.545 107 N N 2.568 121.283 118.700 0.025 0.000 2.405 107 N HA 0.136 4.873 4.740 -0.005 0.000 0.260 107 N C 0.540 176.104 175.510 0.089 0.000 1.152 107 N CA -0.442 52.647 53.050 0.066 0.000 0.948 107 N CB 0.216 38.721 38.487 0.029 0.000 1.111 107 N HN 0.529 nan 8.380 nan 0.000 0.485 108 L N 2.907 124.200 121.223 0.117 0.000 2.667 108 L HA 0.047 4.384 4.340 -0.005 0.000 0.232 108 L C 2.186 179.084 176.870 0.047 0.000 1.138 108 L CA -0.133 54.764 54.840 0.094 0.000 0.921 108 L CB -0.051 42.070 42.059 0.104 0.000 1.180 108 L HN 0.619 nan 8.230 nan 0.000 0.487 109 S N 0.258 115.982 115.700 0.040 0.000 2.387 109 S HA -0.115 4.353 4.470 -0.005 0.000 0.230 109 S C -0.522 174.088 174.600 0.017 0.000 1.035 109 S CA 0.892 59.106 58.200 0.022 0.000 1.014 109 S CB -1.526 61.685 63.200 0.020 0.000 0.836 109 S HN 0.230 nan 8.310 nan 0.000 0.466 110 P HA -0.066 nan 4.420 nan 0.000 0.216 110 P C 1.517 178.826 177.300 0.015 0.000 1.150 110 P CA 0.990 64.101 63.100 0.018 0.000 0.843 110 P CB -0.222 31.491 31.700 0.023 0.000 0.787 111 L N -0.988 120.243 121.223 0.015 0.000 2.083 111 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 111 L C 2.188 179.057 176.870 -0.002 0.000 1.083 111 L CA 1.544 56.388 54.840 0.006 0.000 0.752 111 L CB -0.947 41.111 42.059 -0.002 0.000 0.899 111 L HN 0.059 nan 8.230 nan 0.000 0.433 112 Q N -0.676 119.122 119.800 -0.004 0.000 2.482 112 Q HA -0.099 4.239 4.340 -0.005 0.000 0.209 112 Q C 1.660 177.658 176.000 -0.003 0.000 0.961 112 Q CA 0.409 56.207 55.803 -0.008 0.000 0.945 112 Q CB 0.157 28.889 28.738 -0.010 0.000 1.012 112 Q HN 0.247 nan 8.270 nan 0.000 0.515 113 R N -0.764 119.737 120.500 0.002 0.000 2.404 113 R HA 0.134 4.471 4.340 -0.005 0.000 0.237 113 R C 0.609 176.912 176.300 0.005 0.000 0.907 113 R CA 0.642 56.744 56.100 0.004 0.000 1.063 113 R CB 0.882 31.185 30.300 0.006 0.000 1.134 113 R HN 0.256 nan 8.270 nan 0.000 0.529 114 G N 1.048 109.852 108.800 0.006 0.000 2.132 114 G HA2 -0.226 3.732 3.960 -0.005 0.000 0.228 114 G HA3 -0.226 3.732 3.960 -0.005 0.000 0.228 114 G C -0.499 174.409 174.900 0.013 0.000 1.000 114 G CA -0.206 44.899 45.100 0.008 0.000 0.693 114 G HN 0.072 nan 8.290 nan 0.000 0.515 115 R N 0.169 120.678 120.500 0.014 0.000 2.778 115 R HA 0.511 4.848 4.340 -0.005 0.000 0.277 115 R C 0.645 176.959 176.300 0.023 0.000 0.977 115 R CA -0.686 55.425 56.100 0.018 0.000 0.950 115 R CB 1.196 31.506 30.300 0.017 0.000 1.165 115 R HN 0.596 nan 8.270 nan 0.000 0.474 116 K N 0.290 120.707 120.400 0.028 0.000 2.319 116 K HA 0.546 4.863 4.320 -0.005 0.000 0.265 116 K C -0.544 176.080 176.600 0.039 0.000 1.000 116 K CA -0.427 55.882 56.287 0.037 0.000 0.943 116 K CB 0.784 33.308 32.500 0.041 0.000 0.950 116 K HN 0.554 nan 8.250 nan 0.000 0.485 117 A N 2.449 125.299 122.820 0.049 0.000 2.371 117 A HA 0.406 4.723 4.320 -0.005 0.000 0.311 117 A C -1.179 176.448 177.584 0.073 0.000 1.068 117 A CA -1.072 50.998 52.037 0.055 0.000 0.744 117 A CB 1.074 20.110 19.000 0.060 0.000 1.239 117 A HN 0.739 nan 8.150 nan 0.000 0.435 118 K N 1.004 121.443 120.400 0.065 0.000 2.185 118 K HA 0.618 4.935 4.320 -0.005 0.000 0.269 118 K C -1.260 175.389 176.600 0.080 0.000 0.987 118 K CA -0.527 55.806 56.287 0.075 0.000 0.865 118 K CB 2.087 34.617 32.500 0.049 0.000 1.090 118 K HN 0.368 nan 8.250 nan 0.000 0.450 119 V N 3.355 123.347 119.914 0.129 0.000 2.482 119 V HA 0.246 4.363 4.120 -0.005 0.000 0.295 119 V C -0.474 175.720 176.094 0.167 0.000 1.026 119 V CA -0.918 61.455 62.300 0.121 0.000 0.856 119 V CB 1.465 33.402 31.823 0.189 0.000 1.001 119 V HN 0.639 nan 8.190 nan 0.000 0.424 120 K N 5.285 125.727 120.400 0.071 0.000 2.253 120 K HA 0.688 5.006 4.320 -0.005 0.000 0.277 120 K C -1.275 175.382 176.600 0.095 0.000 1.053 120 K CA -0.401 55.940 56.287 0.090 0.000 0.892 120 K CB 0.930 33.443 32.500 0.022 0.000 1.102 120 K HN 0.582 nan 8.250 nan 0.000 0.469 121 L N 2.713 124.065 121.223 0.215 0.000 2.341 121 L HA 0.454 4.791 4.340 -0.005 0.000 0.267 121 L C -0.362 176.651 176.870 0.238 0.000 1.009 121 L CA -0.852 54.118 54.840 0.217 0.000 0.819 121 L CB 2.080 44.310 42.059 0.286 0.000 1.323 121 L HN 0.623 nan 8.230 nan 0.000 0.425 122 E N 1.473 121.789 120.200 0.194 0.000 2.176 122 E HA 0.562 4.909 4.350 -0.005 0.000 0.267 122 E C -1.754 174.980 176.600 0.223 0.000 0.893 122 E CA -0.588 55.928 56.400 0.194 0.000 0.761 122 E CB 2.092 31.861 29.700 0.116 0.000 1.133 122 E HN 0.304 nan 8.360 nan 0.000 0.409 123 V N 4.359 124.443 119.914 0.282 0.000 2.555 123 V HA 0.356 4.473 4.120 -0.005 0.000 0.302 123 V C -0.401 175.748 176.094 0.092 0.000 1.038 123 V CA -0.762 61.637 62.300 0.164 0.000 0.887 123 V CB 1.748 33.587 31.823 0.027 0.000 0.991 123 V HN 0.734 nan 8.190 nan 0.000 0.434 124 Q N 3.189 123.020 119.800 0.052 0.000 2.365 124 Q HA 0.678 5.016 4.340 -0.005 0.000 0.269 124 Q C -1.283 174.616 176.000 -0.167 0.000 1.061 124 Q CA -0.713 55.029 55.803 -0.101 0.000 0.816 124 Q CB 3.296 31.980 28.738 -0.089 0.000 1.325 124 Q HN 0.666 nan 8.270 nan 0.000 0.446 125 L N 2.590 123.597 121.223 -0.359 0.000 2.333 125 L HA 0.593 4.931 4.340 -0.005 0.000 0.280 125 L C -1.724 174.900 176.870 -0.409 0.000 1.004 125 L CA -0.482 54.221 54.840 -0.227 0.000 0.820 125 L CB 0.661 42.638 42.059 -0.137 0.000 1.247 125 L HN 0.512 nan 8.230 nan 0.000 0.416 126 F N 3.775 123.736 119.950 0.018 0.000 2.538 126 F HA 0.602 5.126 4.527 -0.005 0.000 0.325 126 F C -0.140 175.675 175.800 0.025 0.000 1.066 126 F CA -0.653 57.361 58.000 0.023 0.000 0.946 126 F CB 1.833 40.848 39.000 0.025 0.000 1.199 126 F HN 0.392 nan 8.300 nan 0.000 0.473 127 C N 2.952 122.376 119.300 0.207 0.000 2.516 127 C HA 0.455 4.912 4.460 -0.005 0.000 0.338 127 C C -0.697 174.365 174.990 0.119 0.000 1.132 127 C CA -0.775 58.321 59.018 0.130 0.000 1.310 127 C CB -0.464 27.328 27.740 0.085 0.000 1.898 127 C HN 0.936 nan 8.230 nan 0.000 0.452 128 D N 3.713 124.170 120.400 0.095 0.000 2.945 128 D HA -0.163 4.474 4.640 -0.005 0.000 0.225 128 D C 1.119 177.466 176.300 0.079 0.000 1.158 128 D CA 2.341 56.384 54.000 0.071 0.000 0.805 128 D CB -1.373 39.463 40.800 0.059 0.000 1.098 128 D HN 1.851 nan 8.370 nan 0.000 0.426 129 G N -0.128 108.735 108.800 0.106 0.000 2.159 129 G HA2 -0.364 3.594 3.960 -0.005 0.000 0.256 129 G HA3 -0.364 3.594 3.960 -0.005 0.000 0.256 129 G C 0.223 175.238 174.900 0.191 0.000 0.977 129 G CA 0.716 45.870 45.100 0.091 0.000 0.652 129 G HN 0.619 nan 8.290 nan 0.000 0.531 130 K N 0.138 120.678 120.400 0.233 0.000 2.244 130 K HA 0.658 4.976 4.320 -0.005 0.000 0.260 130 K C 0.059 176.794 176.600 0.225 0.000 0.951 130 K CA -1.201 55.215 56.287 0.216 0.000 0.826 130 K CB 1.023 33.591 32.500 0.112 0.000 1.108 130 K HN 0.163 nan 8.250 nan 0.000 0.433 131 L N 5.393 126.700 121.223 0.141 0.000 2.500 131 L HA 0.097 4.435 4.340 -0.005 0.000 0.272 131 L C -0.214 176.565 176.870 -0.152 0.000 1.149 131 L CA 0.496 55.195 54.840 -0.235 0.000 0.897 131 L CB 0.265 42.202 42.059 -0.203 0.000 1.178 131 L HN 0.838 nan 8.230 nan 0.000 0.473 132 C N 3.960 123.145 119.300 -0.192 0.000 3.188 132 C HA 0.756 5.213 4.460 -0.005 0.000 0.315 132 C C 0.771 175.704 174.990 -0.096 0.000 1.285 132 C CA 0.085 59.051 59.018 -0.086 0.000 1.729 132 C CB -0.897 26.828 27.740 -0.026 0.000 2.257 132 C HN 0.931 nan 8.230 nan 0.000 0.645 133 A N 0.258 122.966 122.820 -0.186 0.000 2.589 133 A HA 0.716 5.034 4.320 -0.005 0.000 0.296 133 A C -1.566 175.884 177.584 -0.223 0.000 1.062 133 A CA -0.157 51.757 52.037 -0.203 0.000 0.686 133 A CB 1.054 19.927 19.000 -0.212 0.000 1.282 133 A HN 0.130 nan 8.150 nan 0.000 0.404 134 Q N 0.417 120.097 119.800 -0.201 0.000 2.353 134 Q HA 0.768 5.105 4.340 -0.005 0.000 0.268 134 Q C -1.901 174.059 176.000 -0.067 0.000 1.045 134 Q CA -0.367 55.361 55.803 -0.124 0.000 0.811 134 Q CB 1.495 30.167 28.738 -0.111 0.000 1.305 134 Q HN 0.862 nan 8.270 nan 0.000 0.447 135 F N 2.661 122.515 119.950 -0.161 0.000 2.556 135 F HA 0.583 5.109 4.527 -0.002 0.000 0.314 135 F C -1.409 174.368 175.800 -0.038 0.000 1.106 135 F CA -0.594 57.328 58.000 -0.129 0.000 0.911 135 F CB 1.845 40.760 39.000 -0.142 0.000 1.190 135 F HN 0.476 nan 8.300 nan 0.000 0.448 136 D N 3.947 124.033 120.400 -0.523 0.000 2.549 136 D HA 0.485 5.122 4.640 -0.005 0.000 0.251 136 D C -0.689 175.234 176.300 -0.629 0.000 1.153 136 D CA -0.261 53.549 54.000 -0.318 0.000 0.861 136 D CB 2.049 42.779 40.800 -0.117 0.000 1.207 136 D HN 0.830 nan 8.370 nan 0.000 0.543 137 G N 1.011 109.629 108.800 -0.304 0.000 2.591 137 G HA2 0.499 4.456 3.960 -0.005 0.000 0.306 137 G HA3 0.499 4.456 3.960 -0.005 0.000 0.306 137 G C -1.421 173.451 174.900 -0.047 0.000 1.334 137 G CA -0.560 44.381 45.100 -0.265 0.000 0.981 137 G HN 0.298 nan 8.290 nan 0.000 0.491 138 L N 1.939 123.065 121.223 -0.160 0.000 2.276 138 L HA 0.669 5.006 4.340 -0.005 0.000 0.286 138 L C -1.401 175.405 176.870 -0.106 0.000 1.024 138 L CA -1.202 53.616 54.840 -0.038 0.000 0.826 138 L CB 0.239 42.275 42.059 -0.038 0.000 1.211 138 L HN 0.463 nan 8.230 nan 0.000 0.422 139 Y N 3.656 124.018 120.300 0.105 0.000 2.387 139 Y HA 0.670 5.216 4.550 -0.006 0.000 0.330 139 Y C -0.076 175.881 175.900 0.095 0.000 1.133 139 Y CA -0.720 57.456 58.100 0.127 0.000 1.152 139 Y CB 1.958 40.507 38.460 0.149 0.000 1.215 139 Y HN 0.275 nan 8.280 nan 0.000 0.466 140 V N 2.070 122.122 119.914 0.230 0.000 2.487 140 V HA 0.404 4.521 4.120 -0.005 0.000 0.298 140 V C -0.531 175.654 176.094 0.152 0.000 1.028 140 V CA -0.775 61.617 62.300 0.154 0.000 0.860 140 V CB 1.744 33.630 31.823 0.105 0.000 0.991 140 V HN 0.763 nan 8.190 nan 0.000 0.427 141 S N 4.055 119.823 115.700 0.115 0.000 2.449 141 S HA 0.704 5.171 4.470 -0.005 0.000 0.310 141 S C -0.605 174.035 174.600 0.067 0.000 1.096 141 S CA -0.564 57.687 58.200 0.085 0.000 1.095 141 S CB 1.275 64.504 63.200 0.048 0.000 1.007 141 S HN 0.901 nan 8.310 nan 0.000 0.474 142 V N 4.580 124.535 119.914 0.068 0.000 2.384 142 V HA 0.735 4.852 4.120 -0.005 0.000 0.287 142 V C -2.264 173.855 176.094 0.043 0.000 1.020 142 V CA -2.208 60.125 62.300 0.055 0.000 0.850 142 V CB 0.902 32.762 31.823 0.062 0.000 0.987 142 V HN 0.723 nan 8.190 nan 0.000 0.436 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.111 63.100 0.019 0.000 0.800 143 P CB 0.000 31.707 31.700 0.011 0.000 0.726