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_B 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 0.000 176.431 176.300 0.219 0.000 2.045 9 D CA 0.000 54.059 54.000 0.098 0.000 0.868 9 D CB 0.000 40.823 40.800 0.039 0.000 0.688 10 S N 0.676 116.542 115.700 0.278 0.000 2.588 10 S HA 0.561 5.031 4.470 -0.000 0.000 0.275 10 S C -1.272 173.440 174.600 0.186 0.000 1.130 10 S CA -0.896 57.443 58.200 0.231 0.000 0.855 10 S CB 1.302 64.546 63.200 0.074 0.000 1.116 10 S HN 0.409 nan 8.310 nan 0.000 0.472 11 Y N 1.897 122.024 120.300 -0.288 0.000 2.365 11 Y HA 0.531 5.080 4.550 -0.002 0.000 0.340 11 Y C -0.708 175.189 175.900 -0.005 0.000 1.016 11 Y CA -0.679 57.258 58.100 -0.271 0.000 1.196 11 Y CB 0.628 38.797 38.460 -0.485 0.000 1.167 11 Y HN 0.567 nan 8.280 nan 0.000 0.509 12 V N 7.777 127.355 119.914 -0.560 0.000 2.320 12 V HA 0.096 4.216 4.120 -0.000 0.000 0.265 12 V C -0.055 175.823 176.094 -0.360 0.000 1.048 12 V CA -0.563 61.543 62.300 -0.323 0.000 0.865 12 V CB -0.019 31.723 31.823 -0.135 0.000 1.043 12 V HN 0.763 nan 8.190 nan 0.000 0.474 13 H N 6.716 125.681 119.070 -0.174 0.000 2.517 13 H HA 0.430 4.985 4.556 -0.002 0.000 0.317 13 H C -0.054 175.302 175.328 0.048 0.000 1.080 13 H CA -0.698 55.402 56.048 0.087 0.000 1.301 13 H CB 0.997 30.949 29.762 0.317 0.000 1.425 13 H HN 0.637 nan 8.280 nan 0.000 0.471 14 R N 4.226 124.441 120.500 -0.476 0.000 2.368 14 R HA 0.197 4.537 4.340 -0.000 0.000 0.302 14 R C -1.556 174.423 176.300 -0.534 0.000 1.002 14 R CA -0.636 55.232 56.100 -0.387 0.000 0.929 14 R CB 0.701 30.861 30.300 -0.234 0.000 1.073 14 R HN 0.723 nan 8.270 nan 0.000 0.464 15 H N 2.538 121.317 119.070 -0.485 0.000 2.759 15 H HA 0.364 4.920 4.556 -0.001 0.000 0.354 15 H C -1.583 173.496 175.328 -0.415 0.000 1.074 15 H CA -0.548 55.187 56.048 -0.522 0.000 1.226 15 H CB 1.845 31.134 29.762 -0.789 0.000 1.648 15 H HN 0.316 nan 8.280 nan 0.000 0.529 16 V N 6.220 125.592 119.914 -0.902 0.000 2.347 16 V HA 0.176 4.296 4.120 -0.000 0.000 0.280 16 V C -0.068 175.589 176.094 -0.730 0.000 1.021 16 V CA -0.876 61.069 62.300 -0.591 0.000 0.847 16 V CB 1.296 32.923 31.823 -0.328 0.000 0.990 16 V HN 0.644 nan 8.190 nan 0.000 0.444 17 V N 5.746 125.420 119.914 -0.400 0.000 2.493 17 V HA 0.132 4.252 4.120 -0.000 0.000 0.292 17 V C 0.962 176.845 176.094 -0.353 0.000 1.016 17 V CA 0.310 62.489 62.300 -0.201 0.000 1.097 17 V CB 0.762 32.558 31.823 -0.046 0.000 0.947 17 V HN 1.067 nan 8.190 nan 0.000 0.479 18 T N 1.865 116.251 114.554 -0.279 0.000 2.944 18 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 18 T C 0.744 175.246 174.700 -0.330 0.000 1.010 18 T CA -0.525 61.365 62.100 -0.351 0.000 1.025 18 T CB 1.002 69.758 68.868 -0.187 0.000 1.079 18 T HN 0.245 nan 8.240 nan 0.000 0.516 19 F N 1.259 121.064 119.950 -0.242 0.000 2.234 19 F HA -0.037 4.489 4.527 -0.002 0.000 0.299 19 F C 2.296 178.026 175.800 -0.116 0.000 1.087 19 F CA 1.171 59.068 58.000 -0.173 0.000 1.340 19 F CB -0.212 38.693 39.000 -0.159 0.000 1.031 19 F HN 0.685 nan 8.300 nan 0.000 0.500 20 D N -0.209 120.221 120.400 0.050 0.000 2.350 20 D HA -0.163 4.477 4.640 -0.000 0.000 0.216 20 D C 1.215 177.458 176.300 -0.095 0.000 0.968 20 D CA 0.935 54.929 54.000 -0.010 0.000 0.894 20 D CB -0.793 39.992 40.800 -0.024 0.000 0.909 20 D HN 0.376 nan 8.370 nan 0.000 0.520 21 E N -0.175 119.914 120.200 -0.185 0.000 2.447 21 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 21 E C 0.254 176.832 176.600 -0.037 0.000 1.028 21 E CA 0.386 56.549 56.400 -0.395 0.000 0.876 21 E CB 0.351 29.853 29.700 -0.329 0.000 0.885 21 E HN 0.383 nan 8.360 nan 0.000 0.500 22 T N 0.226 114.798 114.554 0.029 0.000 2.829 22 T HA 0.265 4.615 4.350 -0.000 0.000 0.282 22 T C 0.018 174.790 174.700 0.120 0.000 0.990 22 T CA -1.051 61.107 62.100 0.096 0.000 1.028 22 T CB 1.274 70.189 68.868 0.078 0.000 0.951 22 T HN 0.037 nan 8.240 nan 0.000 0.460 23 N N 2.843 121.629 118.700 0.143 0.000 2.476 23 N HA 0.228 4.967 4.740 -0.000 0.000 0.287 23 N C 1.272 176.839 175.510 0.094 0.000 1.262 23 N CA -0.937 52.180 53.050 0.112 0.000 0.980 23 N CB 0.882 39.470 38.487 0.168 0.000 1.163 23 N HN 0.550 nan 8.380 nan 0.000 0.592 24 L N -1.444 119.820 121.223 0.069 0.000 2.265 24 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 24 L C 1.873 178.781 176.870 0.063 0.000 1.117 24 L CA 0.882 55.756 54.840 0.057 0.000 0.782 24 L CB -0.822 41.258 42.059 0.037 0.000 0.914 24 L HN 0.372 nan 8.230 nan 0.000 0.441 25 V N 0.837 120.794 119.914 0.072 0.000 2.594 25 V HA 0.072 4.192 4.120 -0.000 0.000 0.253 25 V C 2.110 178.249 176.094 0.074 0.000 1.069 25 V CA 1.484 63.824 62.300 0.066 0.000 1.082 25 V CB -1.221 30.639 31.823 0.063 0.000 0.680 25 V HN 0.823 nan 8.190 nan 0.000 0.469 26 G N -0.007 108.847 108.800 0.091 0.000 2.201 26 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 26 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 26 G C -0.089 174.870 174.900 0.098 0.000 0.994 26 G CA 0.108 45.269 45.100 0.102 0.000 0.644 26 G HN 0.597 nan 8.290 nan 0.000 0.508 27 N N -0.704 118.055 118.700 0.099 0.000 2.502 27 N HA 0.597 5.337 4.740 -0.000 0.000 0.280 27 N C 0.006 175.595 175.510 0.132 0.000 1.223 27 N CA -0.659 52.455 53.050 0.107 0.000 0.966 27 N CB 1.887 40.428 38.487 0.091 0.000 1.203 27 N HN 0.054 nan 8.380 nan 0.000 0.565 28 V N 1.617 121.628 119.914 0.161 0.000 2.529 28 V HA -0.058 4.062 4.120 -0.000 0.000 0.292 28 V C -0.216 176.004 176.094 0.210 0.000 1.028 28 V CA -0.003 62.410 62.300 0.187 0.000 1.074 28 V CB -0.618 31.300 31.823 0.159 0.000 0.958 28 V HN 0.519 nan 8.190 nan 0.000 0.481 29 Y N 5.792 126.174 120.300 0.136 0.000 2.620 29 Y HA 0.020 4.569 4.550 -0.001 0.000 0.330 29 Y C 1.250 177.104 175.900 -0.076 0.000 1.186 29 Y CA -0.063 58.062 58.100 0.042 0.000 1.467 29 Y CB 0.489 38.950 38.460 0.001 0.000 1.262 29 Y HN 0.710 nan 8.280 nan 0.000 0.550 30 F N 3.707 123.144 119.950 -0.855 0.000 2.120 30 F HA -0.242 4.285 4.527 0.001 0.000 0.300 30 F C 1.858 177.403 175.800 -0.425 0.000 1.095 30 F CA 1.471 58.974 58.000 -0.828 0.000 1.249 30 F CB -1.174 37.116 39.000 -1.183 0.000 0.995 30 F HN 0.434 nan 8.300 nan 0.000 0.480 31 A N 0.260 122.287 122.820 -1.322 0.000 2.019 31 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 31 A C 2.007 179.306 177.584 -0.475 0.000 1.164 31 A CA 1.548 53.065 52.037 -0.867 0.000 0.644 31 A CB -1.322 17.205 19.000 -0.789 0.000 0.805 31 A HN 0.679 nan 8.150 nan 0.000 0.449 32 H N -1.728 117.164 119.070 -0.297 0.000 2.422 32 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 32 H C 1.725 176.359 175.328 -1.157 0.000 1.098 32 H CA 1.759 57.481 56.048 -0.544 0.000 1.315 32 H CB -0.449 28.948 29.762 -0.608 0.000 1.382 32 H HN 0.742 nan 8.280 nan 0.000 0.523 33 Y N 0.130 119.850 120.300 -0.968 0.000 2.333 33 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 33 Y C 2.437 178.059 175.900 -0.464 0.000 1.144 33 Y CA 0.204 57.746 58.100 -0.929 0.000 1.228 33 Y CB 0.025 38.117 38.460 -0.613 0.000 0.985 33 Y HN 0.099 nan 8.280 nan 0.000 0.542 34 L N -0.942 120.138 121.223 -0.239 0.000 2.044 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.205 34 L C 2.311 179.003 176.870 -0.295 0.000 1.075 34 L CA 1.708 56.411 54.840 -0.229 0.000 0.747 34 L CB -1.644 40.275 42.059 -0.233 0.000 0.903 34 L HN 0.377 nan 8.230 nan 0.000 0.435 35 H N -1.111 117.778 119.070 -0.300 0.000 2.357 35 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 35 H C 2.125 177.083 175.328 -0.617 0.000 1.108 35 H CA 2.098 57.937 56.048 -0.348 0.000 1.273 35 H CB -0.168 29.466 29.762 -0.214 0.000 1.367 35 H HN 0.389 nan 8.280 nan 0.000 0.498 36 W N 1.588 122.627 121.300 -0.435 0.000 2.374 36 W HA -0.084 4.576 4.660 0.000 0.000 0.288 36 W C 2.421 178.786 176.519 -0.257 0.000 1.218 36 W CA 0.287 57.405 57.345 -0.378 0.000 1.245 36 W CB -0.917 28.486 29.460 -0.095 0.000 1.126 36 W HN 0.334 nan 8.180 nan 0.000 0.545 37 Q N -0.475 119.245 119.800 -0.134 0.000 2.084 37 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 37 Q C 2.547 178.430 176.000 -0.196 0.000 0.978 37 Q CA 1.693 57.193 55.803 -0.504 0.000 0.844 37 Q CB -0.825 27.498 28.738 -0.691 0.000 0.898 37 Q HN 0.324 nan 8.270 nan 0.000 0.426 38 G N 0.457 109.178 108.800 -0.132 0.000 2.421 38 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 38 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 38 G C 0.974 175.953 174.900 0.132 0.000 1.171 38 G CA 0.913 46.017 45.100 0.006 0.000 0.775 38 G HN 0.331 nan 8.290 nan 0.000 0.543 39 H N -0.207 118.885 119.070 0.037 0.000 2.353 39 H HA -0.058 4.499 4.556 0.003 0.000 0.300 39 H C 2.721 177.884 175.328 -0.276 0.000 1.090 39 H CA 0.705 56.707 56.048 -0.078 0.000 1.327 39 H CB -1.183 28.556 29.762 -0.038 0.000 1.383 39 H HN 0.372 nan 8.280 nan 0.000 0.508 40 C N 2.254 121.499 119.300 -0.092 0.000 2.436 40 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 40 C C 3.039 178.182 174.990 0.254 0.000 1.241 40 C CA 1.463 60.542 59.018 0.101 0.000 1.721 40 C CB -0.716 27.219 27.740 0.326 0.000 2.043 40 C HN 0.734 nan 8.230 nan 0.000 0.472 41 R N 0.979 121.605 120.500 0.210 0.000 2.096 41 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 41 R C 1.865 178.271 176.300 0.176 0.000 1.127 41 R CA 2.163 58.362 56.100 0.165 0.000 0.968 41 R CB -0.771 29.616 30.300 0.146 0.000 0.861 41 R HN 0.628 nan 8.270 nan 0.000 0.440 42 E N 0.426 120.721 120.200 0.159 0.000 2.031 42 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 42 E C 2.110 178.817 176.600 0.178 0.000 0.994 42 E CA 1.460 57.949 56.400 0.148 0.000 0.800 42 E CB -0.388 29.396 29.700 0.139 0.000 0.752 42 E HN 0.538 nan 8.360 nan 0.000 0.447 43 H N -0.362 118.762 119.070 0.090 0.000 2.352 43 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 43 H C 2.117 177.522 175.328 0.129 0.000 1.097 43 H CA 1.371 57.513 56.048 0.156 0.000 1.311 43 H CB -0.066 29.847 29.762 0.253 0.000 1.377 43 H HN 0.165 nan 8.280 nan 0.000 0.504 44 F N 1.315 121.131 119.950 -0.223 0.000 2.091 44 F HA -0.252 4.275 4.527 0.001 0.000 0.299 44 F C 2.289 177.910 175.800 -0.297 0.000 1.103 44 F CA 1.487 59.073 58.000 -0.691 0.000 1.228 44 F CB -0.538 37.989 39.000 -0.789 0.000 0.984 44 F HN 0.071 nan 8.300 nan 0.000 0.477 45 L N -0.041 121.134 121.223 -0.079 0.000 2.042 45 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 45 L C 2.814 179.598 176.870 -0.143 0.000 1.076 45 L CA 1.252 56.033 54.840 -0.099 0.000 0.749 45 L CB -1.206 40.874 42.059 0.035 0.000 0.893 45 L HN 0.266 nan 8.230 nan 0.000 0.432 46 A N -0.203 122.565 122.820 -0.087 0.000 1.908 46 A HA -0.243 4.076 4.320 -0.000 0.000 0.218 46 A C 1.914 179.397 177.584 -0.169 0.000 1.181 46 A CA 2.248 54.248 52.037 -0.061 0.000 0.627 46 A CB -0.476 18.560 19.000 0.059 0.000 0.818 46 A HN 0.379 nan 8.150 nan 0.000 0.445 47 D N -1.877 118.316 120.400 -0.345 0.000 2.162 47 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 47 D C 1.436 177.306 176.300 -0.716 0.000 0.964 47 D CA 1.181 54.838 54.000 -0.570 0.000 0.847 47 D CB -0.178 40.145 40.800 -0.795 0.000 0.988 47 D HN 0.620 nan 8.370 nan 0.000 0.480 48 H N -1.345 117.444 119.070 -0.469 0.000 3.241 48 H HA 0.566 5.123 4.556 0.002 0.000 0.260 48 H C -0.020 175.092 175.328 -0.360 0.000 1.084 48 H CA 0.238 56.003 56.048 -0.473 0.000 1.203 48 H CB 1.285 30.575 29.762 -0.788 0.000 1.524 48 H HN -0.000 nan 8.280 nan 0.000 0.521 49 A N 1.689 124.369 122.820 -0.233 0.000 3.365 49 A HA 0.364 4.684 4.320 -0.000 0.000 0.258 49 A C -2.171 175.372 177.584 -0.068 0.000 0.964 49 A CA -0.945 51.031 52.037 -0.102 0.000 0.988 49 A CB 0.409 19.380 19.000 -0.048 0.000 1.193 49 A HN -0.071 nan 8.150 nan 0.000 0.508 50 P HA -0.010 nan 4.420 nan 0.000 0.230 50 P C 1.639 178.928 177.300 -0.019 0.000 1.158 50 P CA 1.573 64.645 63.100 -0.045 0.000 0.769 50 P CB 0.273 31.943 31.700 -0.049 0.000 0.807 51 G N 0.048 108.840 108.800 -0.012 0.000 2.403 51 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 51 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 51 G C 1.503 176.408 174.900 0.008 0.000 1.154 51 G CA 0.428 45.528 45.100 -0.000 0.000 0.784 51 G HN 0.149 nan 8.290 nan 0.000 0.538 52 V N 1.245 121.166 119.914 0.011 0.000 2.427 52 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 52 V C 2.665 178.774 176.094 0.025 0.000 1.051 52 V CA 2.035 64.349 62.300 0.024 0.000 1.048 52 V CB -0.498 31.346 31.823 0.037 0.000 0.666 52 V HN 0.489 nan 8.190 nan 0.000 0.456 53 M N 0.652 120.263 119.600 0.018 0.000 2.073 53 M HA -0.239 4.241 4.480 -0.000 0.000 0.258 53 M C 2.144 178.456 176.300 0.020 0.000 1.070 53 M CA 2.612 57.924 55.300 0.020 0.000 1.103 53 M CB -0.311 32.294 32.600 0.008 0.000 1.321 53 M HN 0.333 nan 8.290 nan 0.000 0.405 54 A N -0.015 122.814 122.820 0.014 0.000 1.930 54 A HA 0.046 4.365 4.320 -0.000 0.000 0.217 54 A C 2.245 179.839 177.584 0.018 0.000 1.175 54 A CA 1.641 53.687 52.037 0.014 0.000 0.627 54 A CB -1.086 17.919 19.000 0.010 0.000 0.815 54 A HN 0.692 nan 8.150 nan 0.000 0.443 55 A N -0.561 122.271 122.820 0.019 0.000 2.121 55 A HA 0.121 4.440 4.320 -0.000 0.000 0.218 55 A C 2.025 179.624 177.584 0.025 0.000 1.154 55 A CA 0.972 53.022 52.037 0.021 0.000 0.679 55 A CB -0.483 18.530 19.000 0.022 0.000 0.795 55 A HN 0.481 nan 8.150 nan 0.000 0.458 56 L N -1.046 120.193 121.223 0.028 0.000 2.056 56 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 56 L C 3.087 179.974 176.870 0.029 0.000 1.078 56 L CA 1.072 55.931 54.840 0.032 0.000 0.749 56 L CB -0.518 41.562 42.059 0.035 0.000 0.901 56 L HN 0.448 nan 8.230 nan 0.000 0.433 57 A N -0.814 122.021 122.820 0.026 0.000 1.978 57 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 57 A C 0.919 178.516 177.584 0.022 0.000 1.170 57 A CA 1.656 53.707 52.037 0.023 0.000 0.636 57 A CB -0.415 18.597 19.000 0.020 0.000 0.810 57 A HN 0.427 nan 8.150 nan 0.000 0.448 58 D N -2.563 117.849 120.400 0.021 0.000 2.432 58 D HA 0.448 5.088 4.640 -0.000 0.000 0.265 58 D C 0.704 177.017 176.300 0.021 0.000 1.160 58 D CA 0.590 54.602 54.000 0.020 0.000 0.911 58 D CB -0.075 40.736 40.800 0.017 0.000 1.052 58 D HN 0.436 nan 8.370 nan 0.000 0.508 59 G N 2.497 111.311 108.800 0.023 0.000 2.184 59 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 59 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 59 G C 0.009 174.925 174.900 0.026 0.000 0.975 59 G CA 0.370 45.484 45.100 0.023 0.000 0.642 59 G HN 0.512 nan 8.290 nan 0.000 0.536 60 L N 0.872 122.112 121.223 0.029 0.000 2.307 60 L HA 0.884 5.224 4.340 -0.000 0.000 0.284 60 L C 0.207 177.099 176.870 0.037 0.000 1.023 60 L CA 0.160 55.020 54.840 0.033 0.000 0.810 60 L CB 1.537 43.617 42.059 0.034 0.000 1.231 60 L HN 0.778 nan 8.230 nan 0.000 0.423 61 A N 5.233 128.078 122.820 0.041 0.000 2.423 61 A HA 0.830 5.150 4.320 -0.000 0.000 0.304 61 A C -1.477 176.136 177.584 0.048 0.000 1.104 61 A CA -0.644 51.419 52.037 0.044 0.000 0.757 61 A CB 1.359 20.384 19.000 0.042 0.000 1.313 61 A HN 0.658 nan 8.150 nan 0.000 0.423 62 L N 1.799 123.051 121.223 0.048 0.000 2.337 62 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 62 L C -0.855 176.041 176.870 0.043 0.000 1.018 62 L CA -0.718 54.151 54.840 0.047 0.000 0.876 62 L CB 1.208 43.297 42.059 0.050 0.000 1.236 62 L HN 0.391 nan 8.230 nan 0.000 0.436 63 V N 1.568 121.508 119.914 0.043 0.000 2.455 63 V HA 0.112 4.232 4.120 -0.000 0.000 0.273 63 V C 0.812 176.925 176.094 0.031 0.000 1.045 63 V CA -0.150 62.173 62.300 0.039 0.000 0.976 63 V CB 1.131 32.981 31.823 0.046 0.000 0.993 63 V HN 0.661 nan 8.190 nan 0.000 0.475 64 T N 5.333 119.902 114.554 0.026 0.000 2.799 64 T HA 0.152 4.502 4.350 -0.000 0.000 0.296 64 T C 1.187 175.898 174.700 0.019 0.000 0.947 64 T CA -0.258 61.855 62.100 0.021 0.000 1.141 64 T CB 1.295 70.171 68.868 0.013 0.000 0.891 64 T HN 0.431 nan 8.240 nan 0.000 0.533 65 V N 2.976 122.900 119.914 0.016 0.000 2.379 65 V HA 0.079 4.198 4.120 -0.000 0.000 0.243 65 V C 0.781 176.886 176.094 0.018 0.000 1.035 65 V CA 1.268 63.577 62.300 0.015 0.000 1.035 65 V CB -0.345 31.480 31.823 0.002 0.000 0.673 65 V HN 1.047 nan 8.190 nan 0.000 0.457 66 D N -1.947 118.466 120.400 0.022 0.000 2.615 66 D HA 0.542 5.182 4.640 -0.000 0.000 0.267 66 D C -0.931 175.396 176.300 0.046 0.000 1.236 66 D CA -0.317 53.702 54.000 0.032 0.000 0.839 66 D CB 1.741 42.561 40.800 0.034 0.000 1.380 66 D HN 0.348 nan 8.370 nan 0.000 0.433 67 C N -1.499 117.836 119.300 0.059 0.000 3.173 67 C HA 0.925 5.385 4.460 -0.000 0.000 0.310 67 C C -1.270 173.793 174.990 0.122 0.000 1.306 67 C CA -0.527 58.539 59.018 0.079 0.000 1.426 67 C CB 1.388 29.143 27.740 0.026 0.000 1.800 67 C HN 0.905 nan 8.230 nan 0.000 0.470 68 H N 0.423 119.497 119.070 0.008 0.000 3.012 68 H HA 0.755 5.311 4.556 -0.000 0.000 0.367 68 H C -1.286 174.002 175.328 -0.066 0.000 1.211 68 H CA 0.569 56.600 56.048 -0.027 0.000 1.139 68 H CB 2.149 31.899 29.762 -0.020 0.000 1.838 68 H HN 1.361 nan 8.280 nan 0.000 0.550 69 A N 3.544 126.014 122.820 -0.584 0.000 2.515 69 A HA 0.473 4.792 4.320 -0.000 0.000 0.298 69 A C -1.499 175.486 177.584 -0.999 0.000 1.059 69 A CA -0.780 50.863 52.037 -0.657 0.000 0.698 69 A CB 1.781 20.312 19.000 -0.781 0.000 1.289 69 A HN 0.669 nan 8.150 nan 0.000 0.404 70 D N 0.761 120.603 120.400 -0.929 0.000 2.646 70 D HA 0.602 5.242 4.640 -0.000 0.000 0.245 70 D C -1.559 173.989 176.300 -1.254 0.000 1.099 70 D CA 0.244 53.703 54.000 -0.902 0.000 0.849 70 D CB 1.828 42.352 40.800 -0.458 0.000 1.448 70 D HN 0.317 nan 8.370 nan 0.000 0.489 71 F N 1.324 120.829 119.950 -0.742 0.000 2.467 71 F HA 0.288 4.815 4.527 -0.001 0.000 0.336 71 F C 0.341 175.752 175.800 -0.647 0.000 1.123 71 F CA -0.693 56.888 58.000 -0.697 0.000 0.964 71 F CB 1.021 39.686 39.000 -0.558 0.000 1.136 71 F HN 0.330 nan 8.300 nan 0.000 0.447 72 Y N 1.292 121.633 120.300 0.068 0.000 2.607 72 Y HA 0.619 5.168 4.550 -0.001 0.000 0.276 72 Y C 0.863 176.804 175.900 0.068 0.000 1.117 72 Y CA -0.258 57.877 58.100 0.059 0.000 1.273 72 Y CB 0.197 38.691 38.460 0.057 0.000 1.282 72 Y HN 0.535 nan 8.280 nan 0.000 0.514 73 A N 0.746 123.698 122.820 0.219 0.000 2.475 73 A HA 0.566 4.886 4.320 -0.000 0.000 0.301 73 A C -0.988 176.694 177.584 0.164 0.000 1.059 73 A CA -0.934 51.208 52.037 0.174 0.000 0.710 73 A CB 0.832 19.944 19.000 0.187 0.000 1.288 73 A HN 0.249 nan 8.150 nan 0.000 0.408 74 E N 1.495 121.775 120.200 0.134 0.000 2.316 74 E HA 0.474 4.823 4.350 -0.000 0.000 0.275 74 E C 0.528 177.235 176.600 0.178 0.000 1.029 74 E CA -0.216 56.267 56.400 0.139 0.000 0.871 74 E CB 0.914 30.671 29.700 0.095 0.000 1.022 74 E HN 0.688 nan 8.360 nan 0.000 0.418 75 G N 2.013 110.954 108.800 0.235 0.000 2.580 75 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 75 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 75 G C -0.671 174.319 174.900 0.150 0.000 1.212 75 G CA -0.619 44.615 45.100 0.223 0.000 0.939 75 G HN 0.462 nan 8.290 nan 0.000 0.513 76 S N -1.475 114.290 115.700 0.109 0.000 2.550 76 S HA 0.630 5.099 4.470 -0.000 0.000 0.270 76 S C 0.104 174.689 174.600 -0.025 0.000 1.145 76 S CA -0.101 58.133 58.200 0.056 0.000 0.852 76 S CB 1.702 64.945 63.200 0.072 0.000 1.119 76 S HN 1.249 nan 8.310 nan 0.000 0.465 77 A N 0.885 123.624 122.820 -0.134 0.000 2.567 77 A HA 0.478 4.798 4.320 -0.000 0.000 0.240 77 A C 0.231 177.687 177.584 -0.214 0.000 1.053 77 A CA 0.742 52.521 52.037 -0.431 0.000 0.755 77 A CB -1.046 17.372 19.000 -0.969 0.000 0.978 77 A HN 1.251 nan 8.150 nan 0.000 0.507 78 F N -1.109 118.680 119.950 -0.268 0.000 2.502 78 F HA -0.189 4.337 4.527 -0.002 0.000 0.480 78 F C 0.417 176.138 175.800 -0.132 0.000 0.543 78 F CA 0.942 58.825 58.000 -0.194 0.000 1.350 78 F CB -1.984 36.921 39.000 -0.159 0.000 1.999 78 F HN 0.624 nan 8.300 nan 0.000 0.267 79 D N 2.180 122.611 120.400 0.053 0.000 2.472 79 D HA 0.093 4.732 4.640 -0.000 0.000 0.237 79 D C 0.515 176.802 176.300 -0.022 0.000 1.141 79 D CA 0.444 54.465 54.000 0.035 0.000 0.875 79 D CB 0.465 41.302 40.800 0.062 0.000 1.192 79 D HN 0.381 nan 8.370 nan 0.000 0.450 80 E N 1.723 121.910 120.200 -0.022 0.000 2.014 80 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 80 E C -1.113 175.465 176.600 -0.037 0.000 0.997 80 E CA -0.605 55.755 56.400 -0.065 0.000 0.804 80 E CB 0.622 30.292 29.700 -0.051 0.000 1.090 80 E HN 0.086 nan 8.360 nan 0.000 0.401 81 V N 4.704 124.577 119.914 -0.068 0.000 2.439 81 V HA 0.176 4.296 4.120 -0.000 0.000 0.282 81 V C 0.077 176.163 176.094 -0.013 0.000 1.039 81 V CA -0.526 61.775 62.300 0.001 0.000 0.913 81 V CB 1.517 33.338 31.823 -0.003 0.000 0.983 81 V HN 0.665 nan 8.190 nan 0.000 0.460 82 E N 3.103 123.333 120.200 0.050 0.000 2.115 82 E HA 0.346 4.696 4.350 -0.000 0.000 0.282 82 E C -1.057 175.607 176.600 0.106 0.000 0.987 82 E CA -0.474 55.952 56.400 0.042 0.000 0.797 82 E CB 1.910 31.630 29.700 0.034 0.000 1.086 82 E HN 0.478 nan 8.360 nan 0.000 0.397 83 V N 5.111 125.092 119.914 0.111 0.000 2.304 83 V HA 0.195 4.315 4.120 -0.000 0.000 0.262 83 V C 0.209 176.381 176.094 0.130 0.000 1.061 83 V CA -0.419 61.959 62.300 0.129 0.000 0.872 83 V CB -0.103 31.877 31.823 0.262 0.000 1.077 83 V HN 0.514 nan 8.190 nan 0.000 0.480 84 R N 4.788 125.326 120.500 0.062 0.000 2.221 84 R HA 0.590 4.930 4.340 -0.000 0.000 0.327 84 R C -0.334 175.970 176.300 0.007 0.000 1.033 84 R CA -0.283 55.839 56.100 0.036 0.000 0.887 84 R CB 1.467 31.782 30.300 0.024 0.000 1.057 84 R HN 0.641 nan 8.270 nan 0.000 0.455 85 M N 4.205 123.776 119.600 -0.048 0.000 2.364 85 M HA 0.453 4.933 4.480 -0.000 0.000 0.334 85 M C -1.276 174.842 176.300 -0.303 0.000 1.107 85 M CA -0.315 54.803 55.300 -0.303 0.000 0.988 85 M CB 1.491 33.921 32.600 -0.283 0.000 1.673 85 M HN 0.534 nan 8.290 nan 0.000 0.441 86 M N 4.000 123.387 119.600 -0.354 0.000 2.591 86 M HA 0.434 4.914 4.480 -0.000 0.000 0.306 86 M C -1.424 174.727 176.300 -0.249 0.000 1.190 86 M CA -1.069 54.109 55.300 -0.203 0.000 0.889 86 M CB 2.391 34.924 32.600 -0.111 0.000 1.728 86 M HN 0.675 nan 8.290 nan 0.000 0.458 87 L N 2.247 123.379 121.223 -0.151 0.000 2.260 87 L HA 0.269 4.608 4.340 -0.000 0.000 0.289 87 L C 0.172 176.980 176.870 -0.102 0.000 1.057 87 L CA 0.390 55.145 54.840 -0.142 0.000 0.811 87 L CB 0.229 42.236 42.059 -0.087 0.000 1.184 87 L HN 0.582 nan 8.230 nan 0.000 0.429 88 D N 3.610 123.941 120.400 -0.116 0.000 2.154 88 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 88 D C 0.345 176.608 176.300 -0.062 0.000 0.977 88 D CA 1.048 54.999 54.000 -0.082 0.000 0.869 88 D CB 0.184 40.935 40.800 -0.082 0.000 1.022 88 D HN 0.453 nan 8.370 nan 0.000 0.461 89 R N -0.026 120.437 120.500 -0.063 0.000 2.574 89 R HA 0.501 4.841 4.340 -0.000 0.000 0.288 89 R C -1.608 174.661 176.300 -0.051 0.000 1.004 89 R CA -0.534 55.536 56.100 -0.050 0.000 0.895 89 R CB 1.409 31.682 30.300 -0.046 0.000 1.191 89 R HN 0.007 nan 8.270 nan 0.000 0.444 90 L N 3.797 124.997 121.223 -0.039 0.000 2.324 90 L HA 0.345 4.685 4.340 -0.000 0.000 0.274 90 L C -1.151 175.704 176.870 -0.025 0.000 1.012 90 L CA -0.155 54.666 54.840 -0.032 0.000 0.859 90 L CB 1.299 43.347 42.059 -0.019 0.000 1.224 90 L HN 0.628 nan 8.230 nan 0.000 0.429 91 D N 3.645 124.024 120.400 -0.035 0.000 2.502 91 D HA 0.509 5.149 4.640 -0.000 0.000 0.301 91 D C 0.754 177.051 176.300 -0.004 0.000 1.202 91 D CA 0.718 54.705 54.000 -0.021 0.000 0.878 91 D CB 0.678 41.459 40.800 -0.031 0.000 1.062 91 D HN 0.661 nan 8.370 nan 0.000 0.499 92 G N 3.007 111.824 108.800 0.027 0.000 3.487 92 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.295 92 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.295 92 G C 0.828 175.795 174.900 0.110 0.000 1.454 92 G CA 0.519 45.668 45.100 0.081 0.000 1.039 92 G HN 0.720 nan 8.290 nan 0.000 0.624 93 H N 0.880 119.953 119.070 0.006 0.000 2.529 93 H HA 0.685 5.241 4.556 -0.001 0.000 0.277 93 H C 1.207 176.541 175.328 0.010 0.000 1.004 93 H CA 0.132 56.185 56.048 0.009 0.000 1.167 93 H CB 0.232 29.999 29.762 0.009 0.000 1.445 93 H HN 0.458 nan 8.280 nan 0.000 0.554 94 R N 0.733 121.057 120.500 -0.293 0.000 2.828 94 R HA 0.607 4.947 4.340 -0.000 0.000 0.264 94 R C -1.122 175.102 176.300 -0.127 0.000 1.022 94 R CA -1.078 54.848 56.100 -0.289 0.000 1.021 94 R CB 2.175 32.272 30.300 -0.339 0.000 1.163 94 R HN 0.183 nan 8.270 nan 0.000 0.494 95 I N 0.637 121.148 120.570 -0.099 0.000 2.610 95 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 95 I C -0.856 175.222 176.117 -0.065 0.000 1.163 95 I CA -0.606 60.653 61.300 -0.070 0.000 1.044 95 I CB 2.245 40.212 38.000 -0.054 0.000 1.251 95 I HN 0.561 nan 8.210 nan 0.000 0.424 96 A N 7.459 130.236 122.820 -0.071 0.000 2.304 96 A HA 0.944 5.263 4.320 -0.000 0.000 0.314 96 A C -0.658 176.861 177.584 -0.109 0.000 1.187 96 A CA -0.449 51.549 52.037 -0.066 0.000 0.810 96 A CB 0.870 19.835 19.000 -0.057 0.000 1.183 96 A HN 0.700 nan 8.150 nan 0.000 0.487 97 M N 2.017 121.541 119.600 -0.127 0.000 2.528 97 M HA 0.515 4.995 4.480 -0.000 0.000 0.321 97 M C 0.250 176.349 176.300 -0.334 0.000 1.153 97 M CA -0.326 54.790 55.300 -0.307 0.000 0.951 97 M CB 2.488 34.822 32.600 -0.444 0.000 1.705 97 M HN 0.737 nan 8.290 nan 0.000 0.451 98 S N 0.767 116.190 115.700 -0.462 0.000 2.607 98 S HA 0.886 5.356 4.470 -0.000 0.000 0.303 98 S C -1.092 173.135 174.600 -0.621 0.000 1.086 98 S CA -0.788 57.212 58.200 -0.333 0.000 0.995 98 S CB 1.180 64.302 63.200 -0.129 0.000 1.084 98 S HN 0.476 nan 8.310 nan 0.000 0.507 99 F N 0.031 119.948 119.950 -0.056 0.000 2.569 99 F HA 0.458 4.985 4.527 -0.001 0.000 0.312 99 F C -0.674 175.028 175.800 -0.163 0.000 1.109 99 F CA -0.744 57.151 58.000 -0.174 0.000 0.919 99 F CB 2.063 40.873 39.000 -0.317 0.000 1.211 99 F HN 0.448 nan 8.300 nan 0.000 0.446 100 D N 2.204 122.604 120.400 0.000 0.000 2.381 100 D HA 0.236 4.876 4.640 -0.000 0.000 0.235 100 D C -1.130 175.197 176.300 0.045 0.000 1.068 100 D CA -0.280 53.767 54.000 0.077 0.000 0.832 100 D CB 0.925 41.776 40.800 0.085 0.000 1.101 100 D HN 0.306 nan 8.370 nan 0.000 0.515 101 Y N 1.143 121.620 120.300 0.295 0.000 2.477 101 Y HA 0.382 4.931 4.550 -0.001 0.000 0.349 101 Y C 0.258 176.321 175.900 0.272 0.000 0.977 101 Y CA -0.783 57.518 58.100 0.335 0.000 1.214 101 Y CB 0.783 39.541 38.460 0.498 0.000 1.124 101 Y HN 0.012 nan 8.280 nan 0.000 0.521 102 V N 4.851 124.941 119.914 0.293 0.000 2.378 102 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 102 V C 0.036 176.235 176.094 0.175 0.000 1.016 102 V CA -1.241 61.184 62.300 0.209 0.000 0.840 102 V CB 1.422 33.326 31.823 0.135 0.000 0.994 102 V HN 0.684 nan 8.190 nan 0.000 0.431 103 R N 3.395 124.001 120.500 0.177 0.000 2.401 103 R HA 0.291 4.630 4.340 -0.000 0.000 0.299 103 R C 0.687 177.039 176.300 0.086 0.000 1.064 103 R CA 0.126 56.303 56.100 0.128 0.000 1.000 103 R CB 1.184 31.565 30.300 0.135 0.000 0.973 103 R HN 0.722 nan 8.270 nan 0.000 0.438 104 V N 1.036 120.982 119.914 0.052 0.000 3.645 104 V HA 0.510 4.630 4.120 -0.000 0.000 0.275 104 V C 0.189 176.296 176.094 0.022 0.000 1.356 104 V CA 0.585 62.906 62.300 0.034 0.000 1.051 104 V CB 0.278 32.114 31.823 0.021 0.000 0.828 104 V HN 0.690 nan 8.190 nan 0.000 0.441 105 A N 1.078 123.911 122.820 0.022 0.000 2.577 105 A HA 0.830 5.150 4.320 -0.000 0.000 0.297 105 A C -3.280 174.318 177.584 0.023 0.000 1.060 105 A CA -1.174 50.872 52.037 0.014 0.000 0.697 105 A CB 1.393 20.391 19.000 -0.003 0.000 1.281 105 A HN 0.113 nan 8.150 nan 0.000 0.402 106 P HA 0.530 nan 4.420 nan 0.000 0.279 106 P C 0.832 178.150 177.300 0.029 0.000 1.282 106 P CA 1.258 64.369 63.100 0.019 0.000 0.788 106 P CB 0.639 32.347 31.700 0.014 0.000 1.139 107 G N -0.039 108.775 108.800 0.023 0.000 2.682 107 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.256 107 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.256 107 G C -2.369 172.549 174.900 0.031 0.000 1.333 107 G CA -0.394 44.722 45.100 0.027 0.000 0.904 107 G HN 0.710 nan 8.290 nan 0.000 0.569 108 P HA 0.368 nan 4.420 nan 0.000 0.271 108 P C -2.474 174.853 177.300 0.044 0.000 1.216 108 P CA -0.937 62.183 63.100 0.034 0.000 0.776 108 P CB -0.061 31.658 31.700 0.033 0.000 0.881 109 P HA 0.038 nan 4.420 nan 0.000 0.260 109 P C -0.496 176.844 177.300 0.066 0.000 1.172 109 P CA 0.815 63.948 63.100 0.054 0.000 0.760 109 P CB 0.017 31.745 31.700 0.046 0.000 0.773 110 T N 3.989 118.597 114.554 0.090 0.000 2.841 110 T HA 0.322 4.672 4.350 -0.000 0.000 0.285 110 T C -0.392 174.396 174.700 0.147 0.000 0.991 110 T CA -0.556 61.608 62.100 0.106 0.000 0.966 110 T CB 0.798 69.731 68.868 0.109 0.000 0.962 110 T HN 0.143 nan 8.240 nan 0.000 0.438 111 L N 4.800 126.108 121.223 0.141 0.000 2.433 111 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 111 L C 0.692 177.734 176.870 0.286 0.000 1.128 111 L CA 0.325 55.284 54.840 0.198 0.000 0.875 111 L CB -0.164 41.964 42.059 0.115 0.000 1.171 111 L HN 0.731 nan 8.230 nan 0.000 0.463 112 L N 4.794 126.231 121.223 0.357 0.000 2.130 112 L HA 0.402 4.742 4.340 -0.000 0.000 0.200 112 L C 0.873 177.949 176.870 0.344 0.000 1.075 112 L CA 0.670 55.731 54.840 0.368 0.000 0.768 112 L CB -0.360 41.968 42.059 0.449 0.000 0.933 112 L HN 0.763 nan 8.230 nan 0.000 0.451 113 A N -0.986 122.067 122.820 0.388 0.000 2.583 113 A HA 0.699 5.019 4.320 -0.000 0.000 0.289 113 A C -1.553 176.331 177.584 0.500 0.000 1.151 113 A CA -0.500 51.625 52.037 0.147 0.000 0.695 113 A CB 1.639 20.393 19.000 -0.409 0.000 1.290 113 A HN 0.115 nan 8.150 nan 0.000 0.419 114 Q N -0.588 119.399 119.800 0.311 0.000 2.347 114 Q HA 0.592 4.932 4.340 -0.000 0.000 0.271 114 Q C -0.394 175.778 176.000 0.287 0.000 1.064 114 Q CA -0.694 55.349 55.803 0.401 0.000 0.800 114 Q CB 2.641 31.606 28.738 0.378 0.000 1.304 114 Q HN 1.102 nan 8.270 nan 0.000 0.438 115 G N 1.360 110.425 108.800 0.441 0.000 2.605 115 G HA2 0.781 4.740 3.960 -0.000 0.000 0.296 115 G HA3 0.781 4.740 3.960 -0.000 0.000 0.296 115 G C -1.105 174.046 174.900 0.419 0.000 1.304 115 G CA -0.598 44.739 45.100 0.396 0.000 0.941 115 G HN 0.434 nan 8.290 nan 0.000 0.475 116 R N -0.285 120.426 120.500 0.351 0.000 2.867 116 R HA 0.722 5.062 4.340 -0.000 0.000 0.268 116 R C -1.121 175.359 176.300 0.299 0.000 1.014 116 R CA -0.946 55.328 56.100 0.291 0.000 0.946 116 R CB 2.512 32.889 30.300 0.129 0.000 1.208 116 R HN 0.530 nan 8.270 nan 0.000 0.477 117 Q N 0.688 120.643 119.800 0.257 0.000 2.352 117 Q HA 0.298 4.637 4.340 -0.000 0.000 0.270 117 Q C -1.707 174.354 176.000 0.101 0.000 1.006 117 Q CA -0.442 55.478 55.803 0.194 0.000 0.880 117 Q CB 3.006 31.915 28.738 0.284 0.000 1.392 117 Q HN 0.665 nan 8.270 nan 0.000 0.401 118 T N 1.821 116.408 114.554 0.055 0.000 2.807 118 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 118 T C -0.767 173.938 174.700 0.009 0.000 0.993 118 T CA -0.440 61.667 62.100 0.012 0.000 0.970 118 T CB 1.473 70.337 68.868 -0.007 0.000 0.950 118 T HN 0.304 nan 8.240 nan 0.000 0.441 119 V N 2.009 121.917 119.914 -0.009 0.000 2.715 119 V HA 0.887 5.006 4.120 -0.000 0.000 0.310 119 V C -0.284 175.788 176.094 -0.038 0.000 1.054 119 V CA -0.786 61.511 62.300 -0.004 0.000 0.928 119 V CB 1.908 33.739 31.823 0.012 0.000 1.007 119 V HN 1.101 nan 8.190 nan 0.000 0.437 120 A N 2.554 125.367 122.820 -0.012 0.000 2.386 120 A HA 0.644 4.963 4.320 -0.000 0.000 0.311 120 A C -0.725 176.893 177.584 0.055 0.000 1.068 120 A CA -0.396 51.633 52.037 -0.014 0.000 0.743 120 A CB 1.276 20.294 19.000 0.030 0.000 1.258 120 A HN 0.816 nan 8.150 nan 0.000 0.429 121 C N 2.376 121.731 119.300 0.091 0.000 2.281 121 C HA 0.651 5.111 4.460 -0.000 0.000 0.336 121 C C 0.188 175.248 174.990 0.116 0.000 1.217 121 C CA -0.020 59.055 59.018 0.094 0.000 1.730 121 C CB -1.294 26.495 27.740 0.083 0.000 2.338 121 C HN 0.809 nan 8.230 nan 0.000 0.521 122 M N 4.227 123.876 119.600 0.081 0.000 2.464 122 M HA 0.529 5.009 4.480 -0.000 0.000 0.308 122 M C -0.150 176.176 176.300 0.044 0.000 1.127 122 M CA -0.166 55.172 55.300 0.064 0.000 0.913 122 M CB 1.480 34.118 32.600 0.063 0.000 1.689 122 M HN 0.723 nan 8.290 nan 0.000 0.445 123 R N 2.094 122.613 120.500 0.031 0.000 2.750 123 R HA 0.762 5.102 4.340 -0.000 0.000 0.281 123 R C -1.316 174.995 176.300 0.018 0.000 0.972 123 R CA -0.917 55.197 56.100 0.024 0.000 0.912 123 R CB 1.583 31.894 30.300 0.017 0.000 1.187 123 R HN 0.683 nan 8.270 nan 0.000 0.464 124 R N 1.814 122.326 120.500 0.020 0.000 2.265 124 R HA 0.462 4.802 4.340 -0.000 0.000 0.319 124 R C -1.209 175.096 176.300 0.009 0.000 1.006 124 R CA 0.040 56.151 56.100 0.019 0.000 0.880 124 R CB 1.709 32.028 30.300 0.031 0.000 1.077 124 R HN 0.758 nan 8.270 nan 0.000 0.454 125 A N 3.552 126.369 122.820 -0.006 0.000 2.285 125 A HA 0.596 4.916 4.320 -0.000 0.000 0.310 125 A C 0.822 178.382 177.584 -0.040 0.000 1.266 125 A CA 0.057 52.083 52.037 -0.018 0.000 0.832 125 A CB 0.786 19.769 19.000 -0.028 0.000 1.163 125 A HN 0.923 nan 8.150 nan 0.000 0.499 126 G N 2.316 111.104 108.800 -0.019 0.000 3.099 126 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.331 126 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.331 126 G C 0.514 175.452 174.900 0.063 0.000 1.216 126 G CA 0.972 46.066 45.100 -0.011 0.000 0.977 126 G HN 2.152 nan 8.290 nan 0.000 0.600 127 H N 0.225 119.298 119.070 0.005 0.000 2.901 127 H HA 0.558 5.114 4.556 -0.001 0.000 0.227 127 H C 0.229 175.561 175.328 0.006 0.000 1.390 127 H CA 0.268 56.319 56.048 0.006 0.000 1.120 127 H CB 0.027 29.793 29.762 0.006 0.000 2.131 127 H HN 1.278 nan 8.280 nan 0.000 0.549 128 G N 1.761 110.540 108.800 -0.034 0.000 2.723 128 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 128 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 128 G C -0.923 173.972 174.900 -0.009 0.000 1.464 128 G CA -0.801 44.280 45.100 -0.033 0.000 1.012 128 G HN 0.183 nan 8.290 nan 0.000 0.522 129 L N 2.430 123.658 121.223 0.009 0.000 2.369 129 L HA 0.332 4.671 4.340 -0.000 0.000 0.279 129 L C 0.517 177.385 176.870 -0.003 0.000 1.108 129 L CA 0.144 54.991 54.840 0.012 0.000 0.852 129 L CB 0.741 42.815 42.059 0.026 0.000 1.169 129 L HN 0.346 nan 8.230 nan 0.000 0.452 130 E N 4.836 125.031 120.200 -0.008 0.000 2.207 130 E HA 0.431 4.781 4.350 -0.000 0.000 0.270 130 E C -2.434 174.148 176.600 -0.029 0.000 0.927 130 E CA -2.131 54.252 56.400 -0.028 0.000 0.799 130 E CB 1.944 31.625 29.700 -0.031 0.000 1.172 130 E HN 0.172 nan 8.360 nan 0.000 0.404 131 P HA 0.067 nan 4.420 nan 0.000 0.282 131 P C -0.484 176.783 177.300 -0.055 0.000 1.262 131 P CA -0.323 62.709 63.100 -0.112 0.000 0.773 131 P CB 0.588 31.983 31.700 -0.507 0.000 0.879 132 V N 0.473 120.403 119.914 0.027 0.000 2.513 132 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 132 V C 0.282 176.423 176.094 0.080 0.000 1.035 132 V CA -1.287 61.035 62.300 0.036 0.000 0.889 132 V CB 1.363 33.206 31.823 0.033 0.000 0.988 132 V HN 0.401 nan 8.190 nan 0.000 0.440 133 E N 2.645 122.881 120.200 0.060 0.000 2.442 133 E HA 0.197 4.546 4.350 -0.000 0.000 0.262 133 E C -0.258 176.380 176.600 0.063 0.000 1.004 133 E CA -0.266 56.177 56.400 0.072 0.000 0.928 133 E CB 1.134 30.861 29.700 0.046 0.000 0.937 133 E HN 0.736 nan 8.360 nan 0.000 0.446 134 V N 6.939 126.891 119.914 0.063 0.000 2.539 134 V HA -0.025 4.094 4.120 -0.000 0.000 0.300 134 V C -1.877 174.243 176.094 0.044 0.000 1.019 134 V CA -0.794 61.535 62.300 0.050 0.000 1.160 134 V CB -0.024 31.822 31.823 0.037 0.000 0.901 134 V HN 0.776 nan 8.190 nan 0.000 0.481 135 P HA 0.074 nan 4.420 nan 0.000 0.267 135 P C 0.694 178.017 177.300 0.037 0.000 1.200 135 P CA 0.311 63.434 63.100 0.038 0.000 0.772 135 P CB 0.631 32.354 31.700 0.038 0.000 0.855 136 A N 2.490 125.328 122.820 0.030 0.000 1.892 136 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 136 A C 2.130 179.733 177.584 0.032 0.000 1.188 136 A CA 1.916 53.970 52.037 0.028 0.000 0.631 136 A CB -1.203 17.809 19.000 0.021 0.000 0.822 136 A HN 0.689 nan 8.150 nan 0.000 0.447 137 E N -0.867 119.352 120.200 0.031 0.000 2.077 137 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 137 E C 1.923 178.552 176.600 0.049 0.000 0.989 137 E CA 1.339 57.758 56.400 0.031 0.000 0.800 137 E CB -0.141 29.571 29.700 0.020 0.000 0.746 137 E HN 0.488 nan 8.360 nan 0.000 0.452 138 L N 1.101 122.363 121.223 0.066 0.000 2.072 138 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 138 L C 2.470 179.410 176.870 0.117 0.000 1.079 138 L CA 1.533 56.440 54.840 0.113 0.000 0.752 138 L CB -0.438 41.684 42.059 0.105 0.000 0.906 138 L HN -0.034 nan 8.230 nan 0.000 0.436 139 R N -0.728 119.816 120.500 0.074 0.000 2.096 139 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 139 R C 2.350 178.687 176.300 0.063 0.000 1.139 139 R CA 1.667 57.801 56.100 0.057 0.000 0.952 139 R CB -0.130 30.193 30.300 0.038 0.000 0.854 139 R HN 0.304 nan 8.270 nan 0.000 0.436 140 R N -0.388 120.148 120.500 0.059 0.000 2.115 140 R HA -0.029 4.310 4.340 -0.000 0.000 0.226 140 R C 2.081 178.427 176.300 0.077 0.000 1.100 140 R CA 1.189 57.319 56.100 0.050 0.000 0.980 140 R CB -0.368 29.951 30.300 0.032 0.000 0.875 140 R HN 0.309 nan 8.270 nan 0.000 0.445 141 A N 1.242 124.140 122.820 0.130 0.000 1.855 141 A HA -0.034 4.286 4.320 -0.000 0.000 0.213 141 A C 2.327 180.179 177.584 0.447 0.000 1.195 141 A CA 0.647 52.805 52.037 0.203 0.000 0.610 141 A CB -0.588 18.491 19.000 0.132 0.000 0.837 141 A HN 0.142 nan 8.150 nan 0.000 0.444 142 L N 0.086 121.569 121.223 0.433 0.000 2.081 142 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 142 L C 2.822 179.792 176.870 0.166 0.000 1.080 142 L CA 1.557 56.526 54.840 0.216 0.000 0.754 142 L CB -0.406 41.675 42.059 0.038 0.000 0.893 142 L HN 0.344 nan 8.230 nan 0.000 0.433 143 S N -0.576 115.188 115.700 0.107 0.000 2.382 143 S HA -0.152 4.317 4.470 -0.000 0.000 0.228 143 S C 1.868 176.460 174.600 -0.014 0.000 1.027 143 S CA 0.970 59.192 58.200 0.036 0.000 0.991 143 S CB -0.256 62.954 63.200 0.018 0.000 0.823 143 S HN 0.383 nan 8.310 nan 0.000 0.469 144 R N -0.233 120.234 120.500 -0.055 0.000 2.316 144 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 144 R C 0.421 176.451 176.300 -0.450 0.000 1.137 144 R CA 1.029 56.967 56.100 -0.271 0.000 1.012 144 R CB -0.235 29.824 30.300 -0.402 0.000 0.859 144 R HN 0.515 nan 8.270 nan 0.000 0.474 145 Y N -1.053 119.230 120.300 -0.028 0.000 2.682 145 Y HA 0.360 4.909 4.550 -0.001 0.000 0.251 145 Y C 0.603 176.462 175.900 -0.068 0.000 1.172 145 Y CA -0.632 57.440 58.100 -0.046 0.000 1.186 145 Y CB 0.493 38.915 38.460 -0.063 0.000 1.216 145 Y HN -0.054 nan 8.280 nan 0.000 0.540 146 A N 0.871 123.712 122.820 0.035 0.000 2.386 146 A HA 0.424 4.744 4.320 -0.000 0.000 0.248 146 A C 0.351 177.930 177.584 -0.008 0.000 1.082 146 A CA -0.421 51.617 52.037 0.000 0.000 0.789 146 A CB -0.003 18.988 19.000 -0.015 0.000 1.025 146 A HN 0.290 nan 8.150 nan 0.000 0.490 147 V N 1.405 121.310 119.914 -0.015 0.000 2.540 147 V HA 0.389 4.509 4.120 -0.000 0.000 0.297 147 V C 0.260 176.343 176.094 -0.018 0.000 1.024 147 V CA -0.378 61.913 62.300 -0.016 0.000 1.105 147 V CB -0.488 31.323 31.823 -0.021 0.000 0.938 147 V HN 0.559 nan 8.190 nan 0.000 0.482 148 V N 4.497 124.400 119.914 -0.018 0.000 2.713 148 V HA 0.909 5.029 4.120 -0.000 0.000 0.307 148 V C 0.686 176.771 176.094 -0.015 0.000 1.052 148 V CA 0.194 62.483 62.300 -0.019 0.000 0.967 148 V CB 1.241 33.052 31.823 -0.021 0.000 1.019 148 V HN 1.392 nan 8.190 nan 0.000 0.459 149 A N 0.000 122.812 122.820 -0.014 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 149 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486