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 2xfl_1_D DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSRYAVV A 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.422 176.300 0.204 0.000 2.045 9 D CA 0.000 54.049 54.000 0.081 0.000 0.868 9 D CB 0.000 40.809 40.800 0.014 0.000 0.688 10 S N 0.378 116.235 115.700 0.262 0.000 2.595 10 S HA 0.572 5.040 4.470 -0.004 0.000 0.281 10 S C -1.229 173.514 174.600 0.239 0.000 1.117 10 S CA -0.864 57.486 58.200 0.250 0.000 0.873 10 S CB 1.324 64.576 63.200 0.086 0.000 1.108 10 S HN 0.436 nan 8.310 nan 0.000 0.477 11 Y N 1.934 122.111 120.300 -0.206 0.000 2.365 11 Y HA 0.535 5.082 4.550 -0.004 0.000 0.340 11 Y C -0.768 175.129 175.900 -0.004 0.000 1.016 11 Y CA -0.665 57.281 58.100 -0.255 0.000 1.196 11 Y CB 0.602 38.735 38.460 -0.546 0.000 1.167 11 Y HN 0.569 nan 8.280 nan 0.000 0.509 12 V N 7.653 127.240 119.914 -0.545 0.000 2.334 12 V HA 0.108 4.226 4.120 -0.004 0.000 0.267 12 V C -0.149 175.732 176.094 -0.355 0.000 1.040 12 V CA -0.595 61.520 62.300 -0.309 0.000 0.866 12 V CB 0.227 31.973 31.823 -0.128 0.000 1.019 12 V HN 0.762 nan 8.190 nan 0.000 0.468 13 H N 6.514 125.487 119.070 -0.163 0.000 2.556 13 H HA 0.424 4.978 4.556 -0.004 0.000 0.310 13 H C -0.072 175.285 175.328 0.048 0.000 1.057 13 H CA -0.729 55.375 56.048 0.094 0.000 1.264 13 H CB 0.905 30.856 29.762 0.315 0.000 1.404 13 H HN 0.597 nan 8.280 nan 0.000 0.462 14 R N 3.676 123.918 120.500 -0.431 0.000 2.357 14 R HA 0.158 4.496 4.340 -0.004 0.000 0.296 14 R C -1.289 174.696 176.300 -0.525 0.000 1.052 14 R CA -0.527 55.356 56.100 -0.361 0.000 0.988 14 R CB 0.470 30.636 30.300 -0.224 0.000 1.025 14 R HN 0.699 nan 8.270 nan 0.000 0.469 15 H N 2.253 121.033 119.070 -0.484 0.000 2.771 15 H HA 0.373 4.926 4.556 -0.004 0.000 0.361 15 H C -1.571 173.504 175.328 -0.421 0.000 1.108 15 H CA -0.596 55.136 56.048 -0.526 0.000 1.201 15 H CB 1.665 30.950 29.762 -0.795 0.000 1.681 15 H HN 0.276 nan 8.280 nan 0.000 0.534 16 V N 6.039 125.405 119.914 -0.913 0.000 2.347 16 V HA 0.185 4.303 4.120 -0.004 0.000 0.280 16 V C -0.118 175.528 176.094 -0.748 0.000 1.021 16 V CA -0.909 61.031 62.300 -0.601 0.000 0.847 16 V CB 1.338 32.953 31.823 -0.347 0.000 0.990 16 V HN 0.648 nan 8.190 nan 0.000 0.444 17 V N 5.610 125.278 119.914 -0.410 0.000 2.540 17 V HA 0.133 4.251 4.120 -0.004 0.000 0.297 17 V C 0.959 176.834 176.094 -0.365 0.000 1.024 17 V CA 0.332 62.507 62.300 -0.208 0.000 1.105 17 V CB 0.695 32.492 31.823 -0.043 0.000 0.938 17 V HN 1.064 nan 8.190 nan 0.000 0.482 18 T N 1.849 116.226 114.554 -0.295 0.000 2.944 18 T HA 0.501 4.849 4.350 -0.004 0.000 0.284 18 T C 0.740 175.232 174.700 -0.346 0.000 1.010 18 T CA -0.539 61.337 62.100 -0.373 0.000 1.025 18 T CB 1.027 69.768 68.868 -0.211 0.000 1.079 18 T HN 0.244 nan 8.240 nan 0.000 0.516 19 F N 1.314 121.115 119.950 -0.249 0.000 2.216 19 F HA -0.053 4.473 4.527 -0.003 0.000 0.300 19 F C 2.307 178.038 175.800 -0.116 0.000 1.085 19 F CA 1.279 59.176 58.000 -0.171 0.000 1.326 19 F CB -0.246 38.664 39.000 -0.150 0.000 1.027 19 F HN 0.693 nan 8.300 nan 0.000 0.497 20 D N -0.222 120.206 120.400 0.047 0.000 2.350 20 D HA -0.169 4.469 4.640 -0.004 0.000 0.216 20 D C 1.247 177.491 176.300 -0.094 0.000 0.968 20 D CA 0.999 54.993 54.000 -0.010 0.000 0.894 20 D CB -0.810 39.975 40.800 -0.025 0.000 0.909 20 D HN 0.376 nan 8.370 nan 0.000 0.520 21 E N -0.180 119.904 120.200 -0.193 0.000 2.447 21 E HA 0.026 4.374 4.350 -0.004 0.000 0.195 21 E C 0.246 176.816 176.600 -0.051 0.000 1.028 21 E CA 0.413 56.563 56.400 -0.416 0.000 0.876 21 E CB 0.312 29.793 29.700 -0.365 0.000 0.885 21 E HN 0.386 nan 8.360 nan 0.000 0.500 22 T N 0.220 114.788 114.554 0.023 0.000 2.799 22 T HA 0.238 4.586 4.350 -0.004 0.000 0.286 22 T C -0.064 174.709 174.700 0.122 0.000 0.973 22 T CA -1.021 61.136 62.100 0.095 0.000 1.035 22 T CB 0.976 69.893 68.868 0.081 0.000 0.932 22 T HN 0.107 nan 8.240 nan 0.000 0.469 23 N N 2.890 121.680 118.700 0.151 0.000 2.408 23 N HA 0.235 4.973 4.740 -0.004 0.000 0.260 23 N C 1.296 176.867 175.510 0.102 0.000 1.242 23 N CA -1.051 52.080 53.050 0.136 0.000 0.959 23 N CB 0.799 39.422 38.487 0.227 0.000 1.201 23 N HN 0.556 nan 8.380 nan 0.000 0.511 24 L N -0.939 120.330 121.223 0.077 0.000 2.349 24 L HA -0.068 4.270 4.340 -0.004 0.000 0.220 24 L C 1.606 178.516 176.870 0.066 0.000 1.130 24 L CA 0.828 55.705 54.840 0.062 0.000 0.791 24 L CB -0.701 41.382 42.059 0.040 0.000 0.918 24 L HN 0.460 nan 8.230 nan 0.000 0.444 25 V N 0.539 120.498 119.914 0.073 0.000 2.548 25 V HA 0.179 4.297 4.120 -0.004 0.000 0.249 25 V C 2.052 178.191 176.094 0.074 0.000 1.055 25 V CA 1.355 63.694 62.300 0.066 0.000 1.065 25 V CB -1.030 30.830 31.823 0.061 0.000 0.681 25 V HN 0.781 nan 8.190 nan 0.000 0.462 26 G N 0.116 108.971 108.800 0.091 0.000 2.205 26 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.180 26 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.180 26 G C -0.163 174.796 174.900 0.099 0.000 1.004 26 G CA 0.040 45.201 45.100 0.102 0.000 0.670 26 G HN 0.600 nan 8.290 nan 0.000 0.496 27 N N -0.663 118.096 118.700 0.099 0.000 2.471 27 N HA 0.608 5.346 4.740 -0.004 0.000 0.288 27 N C -0.010 175.577 175.510 0.128 0.000 1.220 27 N CA -0.702 52.412 53.050 0.106 0.000 0.893 27 N CB 1.981 40.523 38.487 0.092 0.000 1.256 27 N HN 0.062 nan 8.380 nan 0.000 0.534 28 V N 1.658 121.665 119.914 0.155 0.000 2.540 28 V HA -0.085 4.033 4.120 -0.004 0.000 0.297 28 V C -0.144 176.070 176.094 0.199 0.000 1.024 28 V CA 0.104 62.509 62.300 0.175 0.000 1.105 28 V CB -0.769 31.143 31.823 0.148 0.000 0.938 28 V HN 0.531 nan 8.190 nan 0.000 0.482 29 Y N 5.843 126.222 120.300 0.131 0.000 2.712 29 Y HA 0.020 4.569 4.550 -0.002 0.000 0.333 29 Y C 1.234 177.080 175.900 -0.090 0.000 1.225 29 Y CA -0.031 58.093 58.100 0.039 0.000 1.499 29 Y CB 0.502 38.965 38.460 0.005 0.000 1.288 29 Y HN 0.701 nan 8.280 nan 0.000 0.575 30 F N 3.457 122.897 119.950 -0.851 0.000 2.126 30 F HA -0.188 4.336 4.527 -0.004 0.000 0.299 30 F C 1.851 177.414 175.800 -0.395 0.000 1.096 30 F CA 1.372 58.875 58.000 -0.827 0.000 1.255 30 F CB -1.196 37.074 39.000 -1.216 0.000 0.997 30 F HN 0.426 nan 8.300 nan 0.000 0.479 31 A N 0.275 122.279 122.820 -1.359 0.000 2.070 31 A HA -0.164 4.154 4.320 -0.004 0.000 0.220 31 A C 1.995 179.309 177.584 -0.450 0.000 1.159 31 A CA 1.446 52.953 52.037 -0.884 0.000 0.656 31 A CB -1.305 17.207 19.000 -0.813 0.000 0.800 31 A HN 0.666 nan 8.150 nan 0.000 0.453 32 H N -1.604 117.290 119.070 -0.294 0.000 2.387 32 H HA -0.188 4.365 4.556 -0.004 0.000 0.299 32 H C 1.727 176.396 175.328 -1.098 0.000 1.099 32 H CA 1.839 57.573 56.048 -0.524 0.000 1.315 32 H CB -0.486 28.930 29.762 -0.576 0.000 1.380 32 H HN 0.739 nan 8.280 nan 0.000 0.513 33 Y N 0.159 119.899 120.300 -0.934 0.000 2.333 33 Y HA -0.168 4.379 4.550 -0.004 0.000 0.290 33 Y C 2.467 178.096 175.900 -0.452 0.000 1.144 33 Y CA 0.231 57.778 58.100 -0.921 0.000 1.228 33 Y CB 0.024 38.122 38.460 -0.602 0.000 0.985 33 Y HN 0.104 nan 8.280 nan 0.000 0.542 34 L N -1.056 120.031 121.223 -0.228 0.000 2.095 34 L HA -0.178 4.160 4.340 -0.004 0.000 0.204 34 L C 2.281 178.972 176.870 -0.299 0.000 1.080 34 L CA 1.626 56.333 54.840 -0.221 0.000 0.759 34 L CB -1.539 40.388 42.059 -0.220 0.000 0.914 34 L HN 0.380 nan 8.230 nan 0.000 0.439 35 H N -1.090 117.798 119.070 -0.305 0.000 2.357 35 H HA -0.254 4.300 4.556 -0.004 0.000 0.296 35 H C 2.106 177.044 175.328 -0.650 0.000 1.108 35 H CA 2.059 57.896 56.048 -0.352 0.000 1.273 35 H CB -0.100 29.541 29.762 -0.202 0.000 1.367 35 H HN 0.382 nan 8.280 nan 0.000 0.498 36 W N 1.585 122.626 121.300 -0.433 0.000 2.402 36 W HA -0.075 4.583 4.660 -0.004 0.000 0.286 36 W C 2.430 178.783 176.519 -0.277 0.000 1.221 36 W CA 0.219 57.348 57.345 -0.361 0.000 1.257 36 W CB -0.931 28.485 29.460 -0.074 0.000 1.120 36 W HN 0.321 nan 8.180 nan 0.000 0.551 37 Q N -0.328 119.360 119.800 -0.187 0.000 2.050 37 Q HA -0.121 4.217 4.340 -0.004 0.000 0.202 37 Q C 2.570 178.405 176.000 -0.275 0.000 0.980 37 Q CA 1.799 57.223 55.803 -0.632 0.000 0.840 37 Q CB -0.935 27.326 28.738 -0.795 0.000 0.898 37 Q HN 0.322 nan 8.270 nan 0.000 0.424 38 G N 0.680 109.378 108.800 -0.169 0.000 2.446 38 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.217 38 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.217 38 G C 0.995 175.955 174.900 0.100 0.000 1.168 38 G CA 1.178 46.266 45.100 -0.020 0.000 0.771 38 G HN 0.342 nan 8.290 nan 0.000 0.551 39 H N -0.265 118.811 119.070 0.011 0.000 2.353 39 H HA -0.060 4.493 4.556 -0.004 0.000 0.300 39 H C 2.750 177.901 175.328 -0.294 0.000 1.090 39 H CA 0.730 56.716 56.048 -0.104 0.000 1.327 39 H CB -1.236 28.484 29.762 -0.069 0.000 1.383 39 H HN 0.371 nan 8.280 nan 0.000 0.508 40 C N 2.282 121.510 119.300 -0.120 0.000 2.413 40 C HA -0.162 4.296 4.460 -0.004 0.000 0.276 40 C C 3.034 178.176 174.990 0.255 0.000 1.236 40 C CA 1.521 60.600 59.018 0.102 0.000 1.735 40 C CB -0.711 27.232 27.740 0.338 0.000 2.031 40 C HN 0.728 nan 8.230 nan 0.000 0.474 41 R N 0.854 121.476 120.500 0.203 0.000 2.092 41 R HA -0.078 4.260 4.340 -0.004 0.000 0.231 41 R C 1.887 178.289 176.300 0.171 0.000 1.119 41 R CA 1.988 58.184 56.100 0.160 0.000 0.970 41 R CB -0.734 29.652 30.300 0.144 0.000 0.864 41 R HN 0.602 nan 8.270 nan 0.000 0.440 42 E N 0.525 120.818 120.200 0.154 0.000 2.031 42 E HA -0.234 4.114 4.350 -0.004 0.000 0.193 42 E C 2.083 178.792 176.600 0.182 0.000 0.994 42 E CA 1.455 57.943 56.400 0.146 0.000 0.800 42 E CB -0.370 29.410 29.700 0.134 0.000 0.752 42 E HN 0.533 nan 8.360 nan 0.000 0.447 43 H N -0.483 118.645 119.070 0.097 0.000 2.387 43 H HA -0.182 4.372 4.556 -0.003 0.000 0.299 43 H C 2.069 177.481 175.328 0.139 0.000 1.099 43 H CA 1.228 57.379 56.048 0.172 0.000 1.315 43 H CB -0.019 29.918 29.762 0.292 0.000 1.380 43 H HN 0.161 nan 8.280 nan 0.000 0.513 44 F N 1.275 121.093 119.950 -0.221 0.000 2.069 44 F HA -0.222 4.303 4.527 -0.004 0.000 0.298 44 F C 2.326 177.955 175.800 -0.284 0.000 1.113 44 F CA 1.341 58.931 58.000 -0.683 0.000 1.214 44 F CB -0.530 38.001 39.000 -0.781 0.000 0.978 44 F HN 0.066 nan 8.300 nan 0.000 0.474 45 L N -0.197 120.984 121.223 -0.070 0.000 2.083 45 L HA -0.215 4.123 4.340 -0.004 0.000 0.209 45 L C 2.785 179.569 176.870 -0.143 0.000 1.083 45 L CA 1.068 55.845 54.840 -0.105 0.000 0.752 45 L CB -1.205 40.878 42.059 0.041 0.000 0.899 45 L HN 0.299 nan 8.230 nan 0.000 0.433 46 A N 0.097 122.870 122.820 -0.079 0.000 1.883 46 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 46 A C 1.891 179.375 177.584 -0.167 0.000 1.186 46 A CA 2.244 54.248 52.037 -0.055 0.000 0.624 46 A CB -0.479 18.565 19.000 0.073 0.000 0.822 46 A HN 0.362 nan 8.150 nan 0.000 0.444 47 D N -1.797 118.414 120.400 -0.314 0.000 2.137 47 D HA -0.025 4.613 4.640 -0.004 0.000 0.202 47 D C 1.459 177.333 176.300 -0.711 0.000 0.970 47 D CA 1.258 54.930 54.000 -0.547 0.000 0.837 47 D CB -0.183 40.166 40.800 -0.752 0.000 0.981 47 D HN 0.641 nan 8.370 nan 0.000 0.475 48 H N -1.481 117.333 119.070 -0.427 0.000 3.241 48 H HA 0.559 5.113 4.556 -0.004 0.000 0.260 48 H C -0.003 175.118 175.328 -0.344 0.000 1.084 48 H CA 0.260 56.042 56.048 -0.444 0.000 1.203 48 H CB 1.262 30.573 29.762 -0.752 0.000 1.524 48 H HN 0.001 nan 8.280 nan 0.000 0.521 49 A N 1.714 124.400 122.820 -0.222 0.000 3.410 49 A HA 0.369 4.687 4.320 -0.004 0.000 0.276 49 A C -2.189 175.355 177.584 -0.067 0.000 0.995 49 A CA -0.947 51.029 52.037 -0.101 0.000 0.934 49 A CB 0.419 19.386 19.000 -0.054 0.000 1.191 49 A HN -0.071 nan 8.150 nan 0.000 0.511 50 P HA -0.005 nan 4.420 nan 0.000 0.233 50 P C 1.640 178.930 177.300 -0.017 0.000 1.167 50 P CA 1.560 64.635 63.100 -0.041 0.000 0.770 50 P CB 0.289 31.962 31.700 -0.045 0.000 0.837 51 G N 0.051 108.845 108.800 -0.011 0.000 2.403 51 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.216 51 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.216 51 G C 1.511 176.416 174.900 0.009 0.000 1.154 51 G CA 0.445 45.545 45.100 0.001 0.000 0.784 51 G HN 0.138 nan 8.290 nan 0.000 0.538 52 V N 2.224 122.145 119.914 0.011 0.000 2.295 52 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 52 V C 2.841 178.950 176.094 0.025 0.000 1.049 52 V CA 2.284 64.598 62.300 0.024 0.000 1.024 52 V CB -0.639 31.205 31.823 0.035 0.000 0.648 52 V HN 0.624 nan 8.190 nan 0.000 0.447 53 M N 0.203 119.816 119.600 0.020 0.000 2.686 53 M HA 0.267 4.744 4.480 -0.004 0.000 0.246 53 M C 1.726 178.039 176.300 0.022 0.000 1.096 53 M CA 1.660 56.975 55.300 0.025 0.000 1.076 53 M CB -0.438 32.178 32.600 0.026 0.000 1.504 53 M HN 0.146 nan 8.290 nan 0.000 0.524 54 A N 0.759 123.591 122.820 0.019 0.000 1.924 54 A HA 0.519 4.837 4.320 -0.004 0.000 0.211 54 A C 2.392 179.987 177.584 0.019 0.000 1.198 54 A CA 0.815 52.861 52.037 0.016 0.000 0.657 54 A CB -0.666 18.341 19.000 0.010 0.000 0.852 54 A HN 0.548 nan 8.150 nan 0.000 0.454 55 A N 0.108 122.940 122.820 0.021 0.000 2.014 55 A HA 0.058 4.376 4.320 -0.004 0.000 0.218 55 A C 1.990 179.589 177.584 0.024 0.000 1.163 55 A CA 1.078 53.128 52.037 0.021 0.000 0.652 55 A CB -0.645 18.369 19.000 0.023 0.000 0.808 55 A HN 0.446 nan 8.150 nan 0.000 0.449 56 L N -0.759 120.480 121.223 0.027 0.000 2.151 56 L HA -0.311 4.027 4.340 -0.004 0.000 0.215 56 L C 2.857 179.743 176.870 0.026 0.000 1.084 56 L CA 1.274 56.132 54.840 0.030 0.000 0.764 56 L CB -0.561 41.518 42.059 0.034 0.000 0.891 56 L HN 0.480 nan 8.230 nan 0.000 0.435 57 A N -1.888 120.946 122.820 0.023 0.000 2.168 57 A HA -0.135 4.183 4.320 -0.004 0.000 0.215 57 A C 1.077 178.673 177.584 0.019 0.000 1.152 57 A CA 0.872 52.922 52.037 0.020 0.000 0.716 57 A CB -0.162 18.849 19.000 0.018 0.000 0.794 57 A HN 0.401 nan 8.150 nan 0.000 0.465 58 D N -1.774 118.638 120.400 0.019 0.000 2.552 58 D HA 0.407 5.045 4.640 -0.004 0.000 0.285 58 D C 0.830 177.141 176.300 0.020 0.000 1.206 58 D CA 0.585 54.595 54.000 0.018 0.000 0.826 58 D CB 0.061 40.871 40.800 0.016 0.000 1.179 58 D HN 0.335 nan 8.370 nan 0.000 0.508 59 G N 2.109 110.921 108.800 0.021 0.000 2.850 59 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.207 59 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.207 59 G C 0.202 175.118 174.900 0.026 0.000 1.302 59 G CA 0.060 45.174 45.100 0.023 0.000 0.832 59 G HN 0.459 nan 8.290 nan 0.000 0.543 60 L N 2.203 123.443 121.223 0.029 0.000 2.473 60 L HA 0.682 5.020 4.340 -0.004 0.000 0.268 60 L C 0.460 177.351 176.870 0.036 0.000 1.215 60 L CA 0.872 55.732 54.840 0.034 0.000 0.823 60 L CB 1.128 43.208 42.059 0.036 0.000 1.099 60 L HN 1.559 nan 8.230 nan 0.000 0.483 61 A N 4.770 127.614 122.820 0.040 0.000 2.427 61 A HA 0.579 4.897 4.320 -0.004 0.000 0.298 61 A C -1.306 176.306 177.584 0.046 0.000 1.036 61 A CA -0.601 51.460 52.037 0.041 0.000 0.701 61 A CB 0.982 20.004 19.000 0.038 0.000 1.250 61 A HN 0.653 nan 8.150 nan 0.000 0.412 62 L N 3.389 124.639 121.223 0.045 0.000 2.315 62 L HA 0.291 4.628 4.340 -0.004 0.000 0.278 62 L C -0.477 176.417 176.870 0.039 0.000 1.088 62 L CA -0.652 54.215 54.840 0.044 0.000 0.899 62 L CB 0.769 42.856 42.059 0.047 0.000 1.277 62 L HN 0.486 nan 8.230 nan 0.000 0.431 63 V N 1.903 121.839 119.914 0.038 0.000 2.555 63 V HA 0.089 4.206 4.120 -0.004 0.000 0.286 63 V C 0.836 176.945 176.094 0.025 0.000 1.044 63 V CA -0.219 62.101 62.300 0.033 0.000 1.026 63 V CB 1.162 33.010 31.823 0.041 0.000 0.981 63 V HN 0.633 nan 8.190 nan 0.000 0.480 64 T N 4.863 119.429 114.554 0.020 0.000 2.761 64 T HA 0.232 4.580 4.350 -0.004 0.000 0.296 64 T C 1.068 175.777 174.700 0.015 0.000 0.934 64 T CA -0.339 61.770 62.100 0.016 0.000 1.091 64 T CB 1.480 70.354 68.868 0.009 0.000 0.896 64 T HN 0.420 nan 8.240 nan 0.000 0.515 65 V N 2.747 122.669 119.914 0.013 0.000 2.426 65 V HA 0.113 4.231 4.120 -0.004 0.000 0.242 65 V C 0.676 176.780 176.094 0.015 0.000 1.036 65 V CA 1.099 63.406 62.300 0.012 0.000 1.044 65 V CB -0.284 31.540 31.823 0.002 0.000 0.688 65 V HN 1.047 nan 8.190 nan 0.000 0.462 66 D N -1.786 118.626 120.400 0.020 0.000 2.615 66 D HA 0.539 5.177 4.640 -0.004 0.000 0.267 66 D C -0.939 175.388 176.300 0.044 0.000 1.236 66 D CA -0.330 53.688 54.000 0.030 0.000 0.839 66 D CB 1.776 42.595 40.800 0.032 0.000 1.380 66 D HN 0.343 nan 8.370 nan 0.000 0.433 67 C N -1.221 118.113 119.300 0.056 0.000 3.170 67 C HA 0.907 5.365 4.460 -0.004 0.000 0.319 67 C C -1.329 173.728 174.990 0.113 0.000 1.260 67 C CA -0.517 58.546 59.018 0.075 0.000 1.374 67 C CB 1.360 29.114 27.740 0.024 0.000 1.739 67 C HN 0.892 nan 8.230 nan 0.000 0.479 68 H N 0.661 119.735 119.070 0.008 0.000 2.930 68 H HA 0.769 5.323 4.556 -0.003 0.000 0.371 68 H C -1.180 174.112 175.328 -0.061 0.000 1.169 68 H CA 0.555 56.587 56.048 -0.026 0.000 1.157 68 H CB 2.160 31.910 29.762 -0.019 0.000 1.789 68 H HN 1.341 nan 8.280 nan 0.000 0.547 69 A N 3.760 126.246 122.820 -0.557 0.000 2.486 69 A HA 0.464 4.781 4.320 -0.004 0.000 0.300 69 A C -1.473 175.533 177.584 -0.964 0.000 1.048 69 A CA -0.787 50.874 52.037 -0.627 0.000 0.696 69 A CB 1.732 20.293 19.000 -0.732 0.000 1.278 69 A HN 0.688 nan 8.150 nan 0.000 0.405 70 D N 0.922 120.780 120.400 -0.904 0.000 2.646 70 D HA 0.566 5.203 4.640 -0.004 0.000 0.245 70 D C -1.604 173.921 176.300 -1.291 0.000 1.099 70 D CA 0.227 53.684 54.000 -0.904 0.000 0.849 70 D CB 1.811 42.321 40.800 -0.483 0.000 1.448 70 D HN 0.321 nan 8.370 nan 0.000 0.489 71 F N 1.567 121.057 119.950 -0.767 0.000 2.427 71 F HA 0.269 4.794 4.527 -0.003 0.000 0.348 71 F C 0.388 175.840 175.800 -0.579 0.000 1.125 71 F CA -0.716 56.873 58.000 -0.685 0.000 0.989 71 F CB 0.871 39.532 39.000 -0.564 0.000 1.165 71 F HN 0.335 nan 8.300 nan 0.000 0.442 72 Y N 1.512 121.845 120.300 0.055 0.000 2.464 72 Y HA 0.579 5.127 4.550 -0.003 0.000 0.288 72 Y C 1.026 176.965 175.900 0.066 0.000 1.133 72 Y CA -0.128 58.004 58.100 0.053 0.000 1.223 72 Y CB 0.108 38.599 38.460 0.052 0.000 1.187 72 Y HN 0.513 nan 8.280 nan 0.000 0.539 73 A N 0.194 123.152 122.820 0.230 0.000 2.475 73 A HA 0.528 4.845 4.320 -0.004 0.000 0.301 73 A C -0.963 176.723 177.584 0.171 0.000 1.059 73 A CA -0.850 51.295 52.037 0.180 0.000 0.710 73 A CB 0.925 20.038 19.000 0.189 0.000 1.288 73 A HN 0.197 nan 8.150 nan 0.000 0.408 74 E N 0.965 121.248 120.200 0.138 0.000 2.316 74 E HA 0.404 4.752 4.350 -0.004 0.000 0.275 74 E C 0.611 177.319 176.600 0.181 0.000 1.029 74 E CA 0.005 56.489 56.400 0.140 0.000 0.871 74 E CB 1.094 30.852 29.700 0.098 0.000 1.022 74 E HN 0.723 nan 8.360 nan 0.000 0.418 75 G N 1.717 110.659 108.800 0.236 0.000 2.528 75 G HA2 0.412 4.370 3.960 -0.004 0.000 0.289 75 G HA3 0.412 4.370 3.960 -0.004 0.000 0.289 75 G C -0.457 174.534 174.900 0.152 0.000 1.192 75 G CA -0.299 44.938 45.100 0.229 0.000 0.921 75 G HN 0.401 nan 8.290 nan 0.000 0.512 76 S N -1.537 114.230 115.700 0.111 0.000 2.607 76 S HA 0.656 5.124 4.470 -0.004 0.000 0.273 76 S C 0.080 174.666 174.600 -0.023 0.000 1.148 76 S CA -0.116 58.119 58.200 0.058 0.000 0.833 76 S CB 1.709 64.952 63.200 0.072 0.000 1.130 76 S HN 1.214 nan 8.310 nan 0.000 0.470 77 A N 0.646 123.380 122.820 -0.142 0.000 2.546 77 A HA 0.513 4.831 4.320 -0.004 0.000 0.243 77 A C 0.021 177.456 177.584 -0.249 0.000 1.063 77 A CA 0.525 52.289 52.037 -0.456 0.000 0.757 77 A CB -1.089 17.298 19.000 -1.021 0.000 0.991 77 A HN 1.194 nan 8.150 nan 0.000 0.503 78 F N -0.746 119.036 119.950 -0.281 0.000 2.746 78 F HA -0.171 4.354 4.527 -0.003 0.000 0.315 78 F C 0.148 175.869 175.800 -0.130 0.000 0.666 78 F CA 0.902 58.782 58.000 -0.200 0.000 1.381 78 F CB -2.083 36.819 39.000 -0.163 0.000 1.739 78 F HN 0.628 nan 8.300 nan 0.000 0.322 79 D N 1.742 122.165 120.400 0.038 0.000 2.424 79 D HA 0.139 4.777 4.640 -0.004 0.000 0.244 79 D C 0.508 176.787 176.300 -0.035 0.000 1.134 79 D CA 0.177 54.191 54.000 0.024 0.000 0.881 79 D CB 0.620 41.451 40.800 0.052 0.000 1.191 79 D HN 0.368 nan 8.370 nan 0.000 0.445 80 E N 1.815 121.998 120.200 -0.028 0.000 2.001 80 E HA 0.270 4.618 4.350 -0.004 0.000 0.279 80 E C -1.082 175.491 176.600 -0.044 0.000 1.045 80 E CA -0.573 55.786 56.400 -0.069 0.000 0.833 80 E CB 0.615 30.284 29.700 -0.051 0.000 1.077 80 E HN 0.095 nan 8.360 nan 0.000 0.397 81 V N 4.700 124.564 119.914 -0.083 0.000 2.481 81 V HA 0.194 4.312 4.120 -0.004 0.000 0.286 81 V C 0.041 176.115 176.094 -0.033 0.000 1.042 81 V CA -0.550 61.737 62.300 -0.021 0.000 0.928 81 V CB 1.565 33.359 31.823 -0.048 0.000 0.986 81 V HN 0.666 nan 8.190 nan 0.000 0.462 82 E N 2.954 123.177 120.200 0.038 0.000 2.146 82 E HA 0.388 4.736 4.350 -0.004 0.000 0.282 82 E C -1.127 175.524 176.600 0.084 0.000 0.989 82 E CA -0.526 55.892 56.400 0.029 0.000 0.799 82 E CB 2.046 31.761 29.700 0.026 0.000 1.088 82 E HN 0.475 nan 8.360 nan 0.000 0.397 83 V N 4.888 124.856 119.914 0.091 0.000 2.304 83 V HA 0.219 4.337 4.120 -0.004 0.000 0.262 83 V C 0.143 176.310 176.094 0.122 0.000 1.061 83 V CA -0.474 61.883 62.300 0.095 0.000 0.872 83 V CB -0.050 31.909 31.823 0.227 0.000 1.077 83 V HN 0.519 nan 8.190 nan 0.000 0.480 84 R N 4.781 125.314 120.500 0.055 0.000 2.229 84 R HA 0.600 4.937 4.340 -0.004 0.000 0.328 84 R C -0.355 175.954 176.300 0.015 0.000 1.009 84 R CA -0.297 55.827 56.100 0.040 0.000 0.864 84 R CB 1.524 31.839 30.300 0.026 0.000 1.085 84 R HN 0.648 nan 8.270 nan 0.000 0.453 85 M N 4.232 123.820 119.600 -0.020 0.000 2.364 85 M HA 0.454 4.932 4.480 -0.004 0.000 0.334 85 M C -1.292 174.852 176.300 -0.260 0.000 1.107 85 M CA -0.307 54.838 55.300 -0.258 0.000 0.988 85 M CB 1.474 33.927 32.600 -0.246 0.000 1.673 85 M HN 0.529 nan 8.290 nan 0.000 0.441 86 M N 4.151 123.555 119.600 -0.326 0.000 2.591 86 M HA 0.426 4.904 4.480 -0.004 0.000 0.306 86 M C -1.417 174.739 176.300 -0.240 0.000 1.190 86 M CA -1.055 54.133 55.300 -0.187 0.000 0.889 86 M CB 2.385 34.924 32.600 -0.101 0.000 1.728 86 M HN 0.687 nan 8.290 nan 0.000 0.458 87 L N 2.337 123.476 121.223 -0.141 0.000 2.260 87 L HA 0.260 4.597 4.340 -0.004 0.000 0.289 87 L C 0.227 177.037 176.870 -0.100 0.000 1.057 87 L CA 0.420 55.177 54.840 -0.138 0.000 0.811 87 L CB 0.230 42.237 42.059 -0.086 0.000 1.184 87 L HN 0.579 nan 8.230 nan 0.000 0.429 88 D N 3.674 124.007 120.400 -0.110 0.000 2.146 88 D HA 0.070 4.708 4.640 -0.004 0.000 0.209 88 D C 0.379 176.643 176.300 -0.060 0.000 0.973 88 D CA 1.013 54.966 54.000 -0.079 0.000 0.860 88 D CB 0.206 40.958 40.800 -0.080 0.000 1.015 88 D HN 0.467 nan 8.370 nan 0.000 0.465 89 R N -0.266 120.196 120.500 -0.063 0.000 2.626 89 R HA 0.519 4.857 4.340 -0.004 0.000 0.274 89 R C -1.826 174.443 176.300 -0.051 0.000 1.031 89 R CA -0.563 55.508 56.100 -0.049 0.000 0.898 89 R CB 1.539 31.812 30.300 -0.045 0.000 1.222 89 R HN -0.019 nan 8.270 nan 0.000 0.455 90 L N 3.554 124.755 121.223 -0.037 0.000 2.388 90 L HA 0.379 4.717 4.340 -0.004 0.000 0.267 90 L C -1.509 175.348 176.870 -0.022 0.000 0.995 90 L CA -0.292 54.529 54.840 -0.031 0.000 0.864 90 L CB 1.450 43.498 42.059 -0.018 0.000 1.216 90 L HN 0.635 nan 8.230 nan 0.000 0.430 91 D N 3.909 124.291 120.400 -0.030 0.000 2.375 91 D HA 0.578 5.216 4.640 -0.004 0.000 0.259 91 D C 0.695 176.999 176.300 0.006 0.000 1.235 91 D CA 0.587 54.581 54.000 -0.010 0.000 0.924 91 D CB 1.126 41.919 40.800 -0.011 0.000 1.143 91 D HN 0.665 nan 8.370 nan 0.000 0.529 92 G N 4.291 113.111 108.800 0.035 0.000 3.377 92 G HA2 -0.426 3.532 3.960 -0.004 0.000 0.304 92 G HA3 -0.426 3.532 3.960 -0.004 0.000 0.304 92 G C 0.916 175.885 174.900 0.115 0.000 1.366 92 G CA 0.704 45.855 45.100 0.086 0.000 1.020 92 G HN 0.867 nan 8.290 nan 0.000 0.621 93 H N 0.902 119.979 119.070 0.011 0.000 2.575 93 H HA 0.651 5.205 4.556 -0.004 0.000 0.267 93 H C 1.345 176.681 175.328 0.014 0.000 0.966 93 H CA 0.438 56.495 56.048 0.014 0.000 1.165 93 H CB 0.213 29.985 29.762 0.016 0.000 1.433 93 H HN 0.542 nan 8.280 nan 0.000 0.544 94 R N 0.729 121.008 120.500 -0.368 0.000 2.604 94 R HA 0.596 4.933 4.340 -0.004 0.000 0.287 94 R C -1.140 175.075 176.300 -0.142 0.000 0.970 94 R CA -0.771 55.135 56.100 -0.323 0.000 0.946 94 R CB 1.947 32.032 30.300 -0.359 0.000 1.127 94 R HN 0.175 nan 8.270 nan 0.000 0.473 95 I N 1.210 121.716 120.570 -0.108 0.000 2.499 95 I HA 0.434 4.602 4.170 -0.004 0.000 0.288 95 I C -0.678 175.397 176.117 -0.071 0.000 1.048 95 I CA -0.689 60.566 61.300 -0.075 0.000 1.062 95 I CB 2.318 40.284 38.000 -0.058 0.000 1.238 95 I HN 0.595 nan 8.210 nan 0.000 0.426 96 A N 7.681 130.456 122.820 -0.076 0.000 2.267 96 A HA 0.886 5.204 4.320 -0.004 0.000 0.315 96 A C -0.555 176.961 177.584 -0.114 0.000 1.297 96 A CA -0.439 51.555 52.037 -0.072 0.000 0.865 96 A CB 0.520 19.483 19.000 -0.062 0.000 1.165 96 A HN 0.710 nan 8.150 nan 0.000 0.513 97 M N 2.065 121.585 119.600 -0.133 0.000 2.508 97 M HA 0.521 4.999 4.480 -0.004 0.000 0.327 97 M C 0.323 176.417 176.300 -0.343 0.000 1.160 97 M CA -0.302 54.813 55.300 -0.308 0.000 0.980 97 M CB 2.418 34.754 32.600 -0.441 0.000 1.693 97 M HN 0.706 nan 8.290 nan 0.000 0.452 98 S N 0.717 116.135 115.700 -0.470 0.000 2.607 98 S HA 0.891 5.359 4.470 -0.004 0.000 0.303 98 S C -1.082 173.134 174.600 -0.641 0.000 1.086 98 S CA -0.797 57.193 58.200 -0.352 0.000 0.995 98 S CB 1.208 64.326 63.200 -0.136 0.000 1.084 98 S HN 0.473 nan 8.310 nan 0.000 0.507 99 F N -0.068 119.862 119.950 -0.034 0.000 2.576 99 F HA 0.558 5.083 4.527 -0.003 0.000 0.313 99 F C -0.511 175.213 175.800 -0.126 0.000 1.078 99 F CA -0.716 57.204 58.000 -0.133 0.000 0.921 99 F CB 2.110 40.969 39.000 -0.235 0.000 1.232 99 F HN 0.460 nan 8.300 nan 0.000 0.459 100 D N 1.097 121.492 120.400 -0.007 0.000 2.505 100 D HA 0.300 4.938 4.640 -0.004 0.000 0.249 100 D C -1.349 174.935 176.300 -0.025 0.000 1.082 100 D CA -0.366 53.666 54.000 0.054 0.000 0.839 100 D CB 1.471 42.319 40.800 0.079 0.000 1.317 100 D HN 0.329 nan 8.370 nan 0.000 0.497 101 Y N 0.974 121.452 120.300 0.296 0.000 2.717 101 Y HA 0.405 4.953 4.550 -0.003 0.000 0.329 101 Y C -0.050 176.018 175.900 0.279 0.000 1.017 101 Y CA -0.875 57.431 58.100 0.344 0.000 1.275 101 Y CB 0.919 39.691 38.460 0.520 0.000 1.109 101 Y HN -0.015 nan 8.280 nan 0.000 0.511 102 V N 4.101 124.195 119.914 0.298 0.000 2.370 102 V HA 0.361 4.479 4.120 -0.004 0.000 0.283 102 V C 0.133 176.334 176.094 0.177 0.000 1.023 102 V CA -1.133 61.294 62.300 0.212 0.000 0.857 102 V CB 1.422 33.326 31.823 0.136 0.000 0.985 102 V HN 0.648 nan 8.190 nan 0.000 0.443 103 R N 3.562 124.166 120.500 0.174 0.000 2.316 103 R HA 0.294 4.631 4.340 -0.004 0.000 0.314 103 R C 0.689 177.038 176.300 0.083 0.000 1.069 103 R CA 0.007 56.182 56.100 0.124 0.000 0.959 103 R CB 1.172 31.550 30.300 0.131 0.000 0.987 103 R HN 0.724 nan 8.270 nan 0.000 0.446 104 V N 1.196 121.141 119.914 0.052 0.000 3.621 104 V HA 0.491 4.609 4.120 -0.004 0.000 0.263 104 V C 0.278 176.385 176.094 0.023 0.000 1.272 104 V CA 0.623 62.944 62.300 0.034 0.000 1.080 104 V CB 0.228 32.064 31.823 0.021 0.000 0.816 104 V HN 0.680 nan 8.190 nan 0.000 0.451 105 A N 1.098 123.930 122.820 0.021 0.000 2.566 105 A HA 0.826 5.143 4.320 -0.004 0.000 0.297 105 A C -3.297 174.301 177.584 0.023 0.000 1.059 105 A CA -1.291 50.755 52.037 0.015 0.000 0.691 105 A CB 1.405 20.404 19.000 -0.001 0.000 1.282 105 A HN 0.122 nan 8.150 nan 0.000 0.401 106 P HA 0.531 nan 4.420 nan 0.000 0.276 106 P C 0.768 178.085 177.300 0.029 0.000 1.252 106 P CA 1.407 64.519 63.100 0.020 0.000 0.802 106 P CB 1.075 32.784 31.700 0.016 0.000 1.035 107 G N 0.910 109.724 108.800 0.023 0.000 2.645 107 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.239 107 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.239 107 G C -2.607 172.312 174.900 0.031 0.000 1.331 107 G CA -0.432 44.684 45.100 0.027 0.000 0.890 107 G HN 0.687 nan 8.290 nan 0.000 0.572 108 P HA 0.425 nan 4.420 nan 0.000 0.274 108 P C -2.632 174.695 177.300 0.045 0.000 1.231 108 P CA -1.133 61.988 63.100 0.035 0.000 0.790 108 P CB 0.002 31.721 31.700 0.033 0.000 0.951 109 P HA 0.115 nan 4.420 nan 0.000 0.263 109 P C -0.573 176.767 177.300 0.067 0.000 1.195 109 P CA 0.709 63.842 63.100 0.055 0.000 0.762 109 P CB -0.004 31.723 31.700 0.046 0.000 0.799 110 T N 4.076 118.684 114.554 0.091 0.000 2.841 110 T HA 0.304 4.651 4.350 -0.004 0.000 0.285 110 T C -0.378 174.412 174.700 0.149 0.000 0.991 110 T CA -0.527 61.637 62.100 0.107 0.000 0.966 110 T CB 0.780 69.714 68.868 0.110 0.000 0.962 110 T HN 0.135 nan 8.240 nan 0.000 0.438 111 L N 5.025 126.332 121.223 0.140 0.000 2.485 111 L HA 0.301 4.639 4.340 -0.004 0.000 0.279 111 L C 0.810 177.849 176.870 0.282 0.000 1.124 111 L CA 0.286 55.242 54.840 0.194 0.000 0.888 111 L CB -0.334 41.788 42.059 0.106 0.000 1.217 111 L HN 0.731 nan 8.230 nan 0.000 0.464 112 L N 4.684 126.121 121.223 0.356 0.000 2.102 112 L HA 0.315 4.652 4.340 -0.004 0.000 0.202 112 L C 0.956 178.040 176.870 0.358 0.000 1.076 112 L CA 0.780 55.846 54.840 0.375 0.000 0.761 112 L CB -0.396 41.943 42.059 0.466 0.000 0.921 112 L HN 0.770 nan 8.230 nan 0.000 0.444 113 A N -1.118 121.957 122.820 0.424 0.000 2.588 113 A HA 0.690 5.008 4.320 -0.004 0.000 0.290 113 A C -1.559 176.360 177.584 0.558 0.000 1.136 113 A CA -0.535 51.626 52.037 0.208 0.000 0.681 113 A CB 1.573 20.317 19.000 -0.426 0.000 1.282 113 A HN 0.098 nan 8.150 nan 0.000 0.421 114 Q N -0.712 119.308 119.800 0.365 0.000 2.389 114 Q HA 0.616 4.954 4.340 -0.004 0.000 0.277 114 Q C -0.357 175.838 176.000 0.325 0.000 1.082 114 Q CA -0.715 55.347 55.803 0.432 0.000 0.810 114 Q CB 2.698 31.666 28.738 0.383 0.000 1.374 114 Q HN 1.157 nan 8.270 nan 0.000 0.422 115 G N 1.033 110.096 108.800 0.438 0.000 2.680 115 G HA2 0.796 4.754 3.960 -0.004 0.000 0.290 115 G HA3 0.796 4.754 3.960 -0.004 0.000 0.290 115 G C -1.199 173.947 174.900 0.411 0.000 1.355 115 G CA -0.599 44.734 45.100 0.389 0.000 0.903 115 G HN 0.442 nan 8.290 nan 0.000 0.474 116 R N -0.577 120.136 120.500 0.355 0.000 2.855 116 R HA 0.747 5.085 4.340 -0.004 0.000 0.266 116 R C -1.174 175.305 176.300 0.298 0.000 1.034 116 R CA -0.954 55.322 56.100 0.292 0.000 0.944 116 R CB 2.426 32.804 30.300 0.131 0.000 1.219 116 R HN 0.546 nan 8.270 nan 0.000 0.474 117 Q N 0.464 120.408 119.800 0.239 0.000 2.479 117 Q HA 0.311 4.648 4.340 -0.004 0.000 0.276 117 Q C -1.772 174.282 176.000 0.091 0.000 0.989 117 Q CA -0.451 55.462 55.803 0.183 0.000 0.864 117 Q CB 3.062 31.967 28.738 0.278 0.000 1.444 117 Q HN 0.679 nan 8.270 nan 0.000 0.388 118 T N 1.414 115.998 114.554 0.050 0.000 2.824 118 T HA 0.616 4.963 4.350 -0.004 0.000 0.282 118 T C -1.090 173.611 174.700 0.003 0.000 0.993 118 T CA -0.475 61.629 62.100 0.007 0.000 0.967 118 T CB 1.535 70.397 68.868 -0.011 0.000 0.960 118 T HN 0.289 nan 8.240 nan 0.000 0.441 119 V N 2.150 122.053 119.914 -0.018 0.000 2.588 119 V HA 0.798 4.916 4.120 -0.004 0.000 0.304 119 V C -0.309 175.754 176.094 -0.051 0.000 1.042 119 V CA -0.851 61.441 62.300 -0.013 0.000 0.877 119 V CB 1.822 33.650 31.823 0.009 0.000 0.996 119 V HN 1.113 nan 8.190 nan 0.000 0.425 120 A N 3.679 126.479 122.820 -0.033 0.000 2.317 120 A HA 0.657 4.975 4.320 -0.004 0.000 0.327 120 A C -0.290 177.324 177.584 0.050 0.000 1.178 120 A CA -0.384 51.628 52.037 -0.042 0.000 0.817 120 A CB 0.801 19.816 19.000 0.024 0.000 1.189 120 A HN 0.875 nan 8.150 nan 0.000 0.489 121 C N 2.563 121.914 119.300 0.084 0.000 2.325 121 C HA 0.678 5.136 4.460 -0.004 0.000 0.347 121 C C 0.374 175.446 174.990 0.136 0.000 1.263 121 C CA -0.216 58.860 59.018 0.097 0.000 1.806 121 C CB -0.989 26.800 27.740 0.083 0.000 2.405 121 C HN 0.895 nan 8.230 nan 0.000 0.537 122 M N 2.473 122.128 119.600 0.092 0.000 2.727 122 M HA 0.624 5.102 4.480 -0.004 0.000 0.300 122 M C -0.130 176.201 176.300 0.052 0.000 1.246 122 M CA -0.178 55.166 55.300 0.075 0.000 0.835 122 M CB 1.661 34.301 32.600 0.067 0.000 1.755 122 M HN 0.705 nan 8.290 nan 0.000 0.473 123 R N -0.359 120.165 120.500 0.041 0.000 2.855 123 R HA 0.723 5.061 4.340 -0.004 0.000 0.266 123 R C -1.493 174.825 176.300 0.031 0.000 1.034 123 R CA -1.005 55.116 56.100 0.034 0.000 0.944 123 R CB 2.217 32.536 30.300 0.032 0.000 1.219 123 R HN 0.593 nan 8.270 nan 0.000 0.474 124 R N 0.313 120.829 120.500 0.028 0.000 2.540 124 R HA 0.757 5.095 4.340 -0.004 0.000 0.287 124 R C -1.616 174.702 176.300 0.030 0.000 0.980 124 R CA -0.093 56.022 56.100 0.025 0.000 0.966 124 R CB 1.956 32.268 30.300 0.021 0.000 1.106 124 R HN 0.700 nan 8.270 nan 0.000 0.480 125 A N 1.214 124.054 122.820 0.034 0.000 2.602 125 A HA 0.515 4.832 4.320 -0.004 0.000 0.290 125 A C 0.504 178.115 177.584 0.047 0.000 1.114 125 A CA -0.358 51.708 52.037 0.048 0.000 0.683 125 A CB 1.080 20.126 19.000 0.077 0.000 1.281 125 A HN 0.744 nan 8.150 nan 0.000 0.416 126 G N -0.834 108.000 108.800 0.057 0.000 2.402 126 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.216 126 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.216 126 G C 1.227 176.171 174.900 0.073 0.000 1.162 126 G CA 1.738 46.871 45.100 0.053 0.000 0.777 126 G HN 1.118 nan 8.290 nan 0.000 0.539 127 H N 0.784 119.854 119.070 0.000 0.000 2.387 127 H HA 0.236 4.790 4.556 -0.003 0.000 0.299 127 H C 1.255 176.583 175.328 -0.001 0.000 1.099 127 H CA 1.611 57.658 56.048 -0.001 0.000 1.315 127 H CB -0.195 29.565 29.762 -0.003 0.000 1.380 127 H HN 0.642 nan 8.280 nan 0.000 0.513 128 G N -1.639 107.129 108.800 -0.053 0.000 2.351 128 G HA2 0.016 3.974 3.960 -0.004 0.000 0.353 128 G HA3 0.016 3.974 3.960 -0.004 0.000 0.353 128 G C -1.469 173.412 174.900 -0.032 0.000 1.358 128 G CA -0.563 44.480 45.100 -0.095 0.000 0.995 128 G HN 0.309 nan 8.290 nan 0.000 0.611 129 L N 1.231 122.438 121.223 -0.027 0.000 2.700 129 L HA 0.186 4.524 4.340 -0.004 0.000 0.276 129 L C 0.835 177.707 176.870 0.003 0.000 1.200 129 L CA 0.711 55.551 54.840 -0.001 0.000 0.951 129 L CB 0.234 42.294 42.059 0.003 0.000 1.226 129 L HN 0.424 nan 8.230 nan 0.000 0.489 130 E N 5.493 125.707 120.200 0.023 0.000 2.191 130 E HA 0.392 4.739 4.350 -0.004 0.000 0.274 130 E C -2.337 174.259 176.600 -0.007 0.000 0.948 130 E CA -2.104 54.307 56.400 0.020 0.000 0.802 130 E CB 1.634 31.361 29.700 0.046 0.000 1.137 130 E HN 0.182 nan 8.360 nan 0.000 0.397 131 P HA 0.073 nan 4.420 nan 0.000 0.282 131 P C -0.630 176.631 177.300 -0.065 0.000 1.274 131 P CA -0.315 62.702 63.100 -0.138 0.000 0.770 131 P CB 0.560 31.924 31.700 -0.561 0.000 0.867 132 V N 0.388 120.320 119.914 0.030 0.000 2.540 132 V HA 0.453 4.571 4.120 -0.004 0.000 0.302 132 V C 0.207 176.352 176.094 0.086 0.000 1.035 132 V CA -1.292 61.034 62.300 0.044 0.000 0.873 132 V CB 1.470 33.315 31.823 0.036 0.000 0.992 132 V HN 0.401 nan 8.190 nan 0.000 0.428 133 E N 2.524 122.769 120.200 0.075 0.000 2.604 133 E HA 0.087 4.435 4.350 -0.004 0.000 0.267 133 E C -0.153 176.489 176.600 0.070 0.000 0.970 133 E CA -0.078 56.371 56.400 0.082 0.000 0.956 133 E CB 0.963 30.695 29.700 0.053 0.000 0.939 133 E HN 0.745 nan 8.360 nan 0.000 0.465 134 V N 6.980 126.934 119.914 0.066 0.000 2.584 134 V HA -0.052 4.066 4.120 -0.004 0.000 0.303 134 V C -1.924 174.198 176.094 0.046 0.000 1.035 134 V CA -0.723 61.608 62.300 0.052 0.000 1.172 134 V CB 0.016 31.862 31.823 0.039 0.000 0.896 134 V HN 0.734 nan 8.190 nan 0.000 0.486 135 P HA 0.062 nan 4.420 nan 0.000 0.264 135 P C 0.751 178.074 177.300 0.038 0.000 1.183 135 P CA 0.463 63.587 63.100 0.040 0.000 0.763 135 P CB 0.644 32.367 31.700 0.039 0.000 0.807 136 A N 3.704 126.542 122.820 0.031 0.000 1.896 136 A HA -0.316 4.002 4.320 -0.004 0.000 0.220 136 A C 2.138 179.741 177.584 0.032 0.000 1.206 136 A CA 2.202 54.256 52.037 0.028 0.000 0.647 136 A CB -1.340 17.673 19.000 0.022 0.000 0.828 136 A HN 0.675 nan 8.150 nan 0.000 0.455 137 E N -0.964 119.254 120.200 0.030 0.000 2.085 137 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 137 E C 1.933 178.560 176.600 0.045 0.000 0.994 137 E CA 1.449 57.867 56.400 0.029 0.000 0.801 137 E CB -0.185 29.527 29.700 0.019 0.000 0.743 137 E HN 0.490 nan 8.360 nan 0.000 0.453 138 L N 1.199 122.459 121.223 0.061 0.000 2.093 138 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 138 L C 2.440 179.379 176.870 0.114 0.000 1.085 138 L CA 1.573 56.475 54.840 0.105 0.000 0.755 138 L CB -0.424 41.695 42.059 0.100 0.000 0.904 138 L HN -0.007 nan 8.230 nan 0.000 0.435 139 R N -0.686 119.858 120.500 0.073 0.000 2.070 139 R HA -0.144 4.194 4.340 -0.004 0.000 0.233 139 R C 2.464 178.802 176.300 0.063 0.000 1.137 139 R CA 1.599 57.734 56.100 0.059 0.000 0.945 139 R CB -0.217 30.107 30.300 0.039 0.000 0.845 139 R HN 0.302 nan 8.270 nan 0.000 0.430 140 R N -0.350 120.180 120.500 0.051 0.000 2.133 140 R HA -0.212 4.126 4.340 -0.004 0.000 0.247 140 R C 2.159 178.494 176.300 0.058 0.000 1.151 140 R CA 1.772 57.896 56.100 0.041 0.000 0.971 140 R CB -0.340 29.978 30.300 0.029 0.000 0.866 140 R HN 0.316 nan 8.270 nan 0.000 0.447 141 A N 0.659 123.541 122.820 0.104 0.000 1.878 141 A HA -0.023 4.295 4.320 -0.004 0.000 0.213 141 A C 2.194 179.986 177.584 0.346 0.000 1.192 141 A CA 0.566 52.705 52.037 0.169 0.000 0.619 141 A CB -0.373 18.700 19.000 0.122 0.000 0.837 141 A HN 0.148 nan 8.150 nan 0.000 0.446 142 L N 0.066 121.483 121.223 0.324 0.000 2.046 142 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 142 L C 2.821 179.775 176.870 0.141 0.000 1.077 142 L CA 1.442 56.415 54.840 0.221 0.000 0.747 142 L CB -0.430 41.674 42.059 0.075 0.000 0.896 142 L HN 0.332 nan 8.230 nan 0.000 0.432 143 S N -0.261 115.489 115.700 0.082 0.000 2.387 143 S HA -0.226 4.242 4.470 -0.004 0.000 0.230 143 S C 1.914 176.502 174.600 -0.019 0.000 1.035 143 S CA 1.274 59.489 58.200 0.024 0.000 1.014 143 S CB -0.369 62.837 63.200 0.010 0.000 0.836 143 S HN 0.400 nan 8.310 nan 0.000 0.466 144 R N -0.311 120.155 120.500 -0.058 0.000 2.249 144 R HA -0.073 4.265 4.340 -0.004 0.000 0.230 144 R C 0.597 176.636 176.300 -0.436 0.000 1.121 144 R CA 1.038 56.975 56.100 -0.272 0.000 0.997 144 R CB -0.237 29.821 30.300 -0.403 0.000 0.867 144 R HN 0.514 nan 8.270 nan 0.000 0.465 145 Y N -0.556 119.732 120.300 -0.020 0.000 2.636 145 Y HA 0.362 4.910 4.550 -0.003 0.000 0.260 145 Y C 0.566 176.427 175.900 -0.065 0.000 1.177 145 Y CA -0.646 57.430 58.100 -0.040 0.000 1.209 145 Y CB 0.490 38.915 38.460 -0.057 0.000 1.166 145 Y HN -0.051 nan 8.280 nan 0.000 0.531 146 A N 0.543 123.376 122.820 0.020 0.000 2.388 146 A HA 0.413 4.731 4.320 -0.004 0.000 0.257 146 A C -0.217 177.359 177.584 -0.013 0.000 1.095 146 A CA -0.373 51.661 52.037 -0.006 0.000 0.791 146 A CB 0.476 19.466 19.000 -0.017 0.000 1.029 146 A HN 0.109 nan 8.150 nan 0.000 0.489 147 V N 4.620 124.524 119.914 -0.017 0.000 2.389 147 V HA 0.373 4.491 4.120 -0.004 0.000 0.264 147 V C 0.239 176.322 176.094 -0.018 0.000 1.049 147 V CA 0.062 62.353 62.300 -0.016 0.000 0.932 147 V CB 0.704 32.517 31.823 -0.018 0.000 1.011 147 V HN 0.806 nan 8.190 nan 0.000 0.475 148 V N 7.054 126.957 119.914 -0.018 0.000 3.234 148 V HA 0.952 5.070 4.120 -0.004 0.000 0.317 148 V C 0.549 176.634 176.094 -0.014 0.000 1.081 148 V CA 0.265 62.555 62.300 -0.017 0.000 1.037 148 V CB 2.012 33.823 31.823 -0.019 0.000 1.148 148 V HN 1.113 nan 8.190 nan 0.000 0.453 149 A N 0.000 122.812 122.820 -0.013 0.000 2.254 149 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 149 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 149 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486