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 3a96_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 5.356 125.263 119.914 -0.011 0.000 2.334 2 V HA 0.381 4.498 4.120 -0.004 0.000 0.267 2 V C -0.180 175.941 176.094 0.045 0.000 1.040 2 V CA -0.480 61.876 62.300 0.093 0.000 0.866 2 V CB 0.005 31.884 31.823 0.094 0.000 1.019 2 V HN 0.541 nan 8.190 nan 0.000 0.468 3 F N 2.744 122.731 119.950 0.062 0.000 2.459 3 F HA 0.495 5.017 4.527 -0.008 0.000 0.346 3 F C 1.393 177.175 175.800 -0.031 0.000 1.128 3 F CA 0.577 58.563 58.000 -0.023 0.000 1.268 3 F CB 0.634 39.561 39.000 -0.122 0.000 1.161 3 F HN 0.550 nan 8.300 nan 0.000 0.583 4 G N 1.932 110.793 108.800 0.102 0.000 2.539 4 G HA2 0.167 4.125 3.960 -0.004 0.000 0.258 4 G HA3 0.167 4.125 3.960 -0.004 0.000 0.258 4 G C 0.851 175.654 174.900 -0.162 0.000 1.202 4 G CA -0.560 44.563 45.100 0.039 0.000 0.851 4 G HN 0.794 nan 8.290 nan 0.000 0.556 5 R N 0.011 120.396 120.500 -0.192 0.000 2.082 5 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 5 R C 2.409 178.584 176.300 -0.208 0.000 1.136 5 R CA 2.265 58.146 56.100 -0.366 0.000 0.935 5 R CB -0.778 29.570 30.300 0.080 0.000 0.842 5 R HN 0.545 nan 8.270 nan 0.000 0.430 6 c N 0.761 119.326 118.600 -0.060 0.000 2.422 6 c HA -0.039 4.528 4.570 -0.004 0.000 0.279 6 c C 2.546 176.623 174.090 -0.023 0.000 1.305 6 c CA 0.800 57.114 56.329 -0.026 0.000 1.757 6 c CB -0.903 41.610 42.510 0.006 0.000 1.962 6 c HN 0.666 nan 8.230 nan 0.000 0.499 7 E N 0.643 120.847 120.200 0.006 0.000 2.058 7 E HA -0.261 4.086 4.350 -0.004 0.000 0.194 7 E C 2.039 178.696 176.600 0.095 0.000 0.997 7 E CA 1.285 57.741 56.400 0.095 0.000 0.801 7 E CB -0.192 29.609 29.700 0.169 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.450 8 L N 0.762 121.947 121.223 -0.064 0.000 2.056 8 L HA -0.054 4.284 4.340 -0.004 0.000 0.207 8 L C 2.267 178.967 176.870 -0.283 0.000 1.078 8 L CA 2.117 56.706 54.840 -0.418 0.000 0.749 8 L CB -0.782 40.871 42.059 -0.677 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.325 122.383 122.820 -0.186 0.000 1.883 9 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 9 A C 2.473 180.019 177.584 -0.063 0.000 1.186 9 A CA 2.130 54.112 52.037 -0.092 0.000 0.624 9 A CB -1.271 17.712 19.000 -0.030 0.000 0.822 9 A HN 0.583 nan 8.150 nan 0.000 0.444 10 A N -0.259 122.536 122.820 -0.041 0.000 1.883 10 A HA 0.122 4.440 4.320 -0.004 0.000 0.217 10 A C 2.531 180.103 177.584 -0.020 0.000 1.186 10 A CA 2.335 54.362 52.037 -0.017 0.000 0.624 10 A CB -1.077 17.927 19.000 0.007 0.000 0.822 10 A HN 1.129 nan 8.150 nan 0.000 0.444 11 A N -0.785 122.023 122.820 -0.019 0.000 1.898 11 A HA -0.081 4.236 4.320 -0.004 0.000 0.216 11 A C 2.271 179.870 177.584 0.025 0.000 1.181 11 A CA 1.752 53.807 52.037 0.030 0.000 0.620 11 A CB -0.516 18.483 19.000 -0.001 0.000 0.819 11 A HN 0.534 nan 8.150 nan 0.000 0.442 12 M N -0.926 118.604 119.600 -0.115 0.000 2.117 12 M HA -0.150 4.328 4.480 -0.004 0.000 0.262 12 M C 2.292 178.519 176.300 -0.121 0.000 1.065 12 M CA 2.030 57.228 55.300 -0.169 0.000 1.114 12 M CB -0.312 32.154 32.600 -0.223 0.000 1.361 12 M HN 0.477 nan 8.290 nan 0.000 0.408 13 K N 0.440 120.795 120.400 -0.076 0.000 2.032 13 K HA -0.194 4.123 4.320 -0.004 0.000 0.209 13 K C 2.184 178.747 176.600 -0.062 0.000 1.048 13 K CA 1.436 57.691 56.287 -0.052 0.000 0.927 13 K CB -0.139 32.346 32.500 -0.024 0.000 0.712 13 K HN 0.137 nan 8.250 nan 0.000 0.441 14 R N -0.294 120.161 120.500 -0.074 0.000 2.105 14 R HA -0.137 4.200 4.340 -0.004 0.000 0.239 14 R C 1.382 177.549 176.300 -0.222 0.000 1.135 14 R CA 1.468 57.481 56.100 -0.145 0.000 0.967 14 R CB -0.152 30.039 30.300 -0.182 0.000 0.861 14 R HN 0.462 nan 8.270 nan 0.000 0.442 15 H N -1.410 117.583 119.070 -0.128 0.000 2.533 15 H HA 0.105 4.659 4.556 -0.005 0.000 0.271 15 H C 0.836 176.047 175.328 -0.194 0.000 1.000 15 H CA 0.831 56.783 56.048 -0.159 0.000 1.149 15 H CB 0.739 30.381 29.762 -0.199 0.000 1.375 15 H HN 0.553 nan 8.280 nan 0.000 0.582 16 G N 1.071 109.822 108.800 -0.082 0.000 2.132 16 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.234 16 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.234 16 G C 1.045 175.881 174.900 -0.108 0.000 0.989 16 G CA 0.262 45.322 45.100 -0.066 0.000 0.676 16 G HN 0.414 nan 8.290 nan 0.000 0.522 17 L N 0.014 121.084 121.223 -0.255 0.000 2.418 17 L HA 0.158 4.496 4.340 -0.004 0.000 0.218 17 L C 1.282 178.081 176.870 -0.118 0.000 1.125 17 L CA 0.346 54.901 54.840 -0.475 0.000 0.835 17 L CB -0.016 41.417 42.059 -1.043 0.000 0.953 17 L HN 0.244 nan 8.230 nan 0.000 0.454 18 D N 1.140 121.543 120.400 0.005 0.000 2.389 18 D HA -0.043 4.595 4.640 -0.004 0.000 0.263 18 D C 0.384 176.792 176.300 0.181 0.000 1.255 18 D CA 0.483 54.562 54.000 0.131 0.000 0.914 18 D CB 0.034 40.881 40.800 0.078 0.000 1.116 18 D HN 0.097 nan 8.370 nan 0.000 0.502 19 N N 1.797 120.661 118.700 0.273 0.000 2.782 19 N HA -0.304 4.433 4.740 -0.004 0.000 0.251 19 N C -0.886 174.767 175.510 0.238 0.000 1.101 19 N CA 0.380 53.566 53.050 0.226 0.000 0.764 19 N CB -1.605 36.950 38.487 0.113 0.000 1.122 19 N HN 0.489 nan 8.380 nan 0.000 0.561 20 Y N 1.654 122.101 120.300 0.244 0.000 2.544 20 Y HA 0.101 4.650 4.550 -0.002 0.000 0.330 20 Y C 0.927 177.032 175.900 0.341 0.000 1.136 20 Y CA 0.024 58.247 58.100 0.206 0.000 1.417 20 Y CB 0.456 38.960 38.460 0.074 0.000 1.229 20 Y HN 0.056 nan 8.280 nan 0.000 0.532 21 R N 3.849 124.194 120.500 -0.259 0.000 3.722 21 R HA -0.227 4.111 4.340 -0.004 0.000 0.284 21 R C 0.997 177.312 176.300 0.024 0.000 1.165 21 R CA 1.035 57.104 56.100 -0.052 0.000 0.779 21 R CB -2.343 28.038 30.300 0.135 0.000 1.179 21 R HN 1.433 nan 8.270 nan 0.000 0.491 22 G N -1.980 106.810 108.800 -0.015 0.000 2.157 22 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.248 22 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.248 22 G C -0.244 174.518 174.900 -0.230 0.000 0.979 22 G CA 0.313 45.327 45.100 -0.143 0.000 0.650 22 G HN 0.371 nan 8.290 nan 0.000 0.529 23 Y N 2.513 122.872 120.300 0.100 0.000 2.404 23 Y HA 0.516 5.064 4.550 -0.003 0.000 0.344 23 Y C 1.279 177.283 175.900 0.172 0.000 0.970 23 Y CA -0.223 57.894 58.100 0.027 0.000 1.180 23 Y CB 1.054 39.349 38.460 -0.274 0.000 1.138 23 Y HN 0.376 nan 8.280 nan 0.000 0.510 24 S N 2.491 118.317 115.700 0.210 0.000 2.573 24 S HA -0.041 4.426 4.470 -0.004 0.000 0.277 24 S C 1.208 175.990 174.600 0.303 0.000 1.346 24 S CA -0.749 57.583 58.200 0.220 0.000 1.034 24 S CB 0.755 64.044 63.200 0.149 0.000 0.879 24 S HN 0.762 nan 8.310 nan 0.000 0.528 25 L N 3.161 124.558 121.223 0.289 0.000 2.051 25 L HA 0.007 4.344 4.340 -0.004 0.000 0.214 25 L C 2.467 179.498 176.870 0.267 0.000 1.076 25 L CA 2.523 57.548 54.840 0.308 0.000 0.758 25 L CB -1.563 40.600 42.059 0.174 0.000 0.890 25 L HN 1.022 nan 8.230 nan 0.000 0.433 26 G N -1.022 107.913 108.800 0.226 0.000 2.450 26 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.220 26 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.220 26 G C 1.490 176.506 174.900 0.193 0.000 1.130 26 G CA 0.829 46.082 45.100 0.254 0.000 0.760 26 G HN 0.494 nan 8.290 nan 0.000 0.557 27 N N 0.227 119.017 118.700 0.149 0.000 2.104 27 N HA -0.135 4.602 4.740 -0.004 0.000 0.190 27 N C 1.970 177.369 175.510 -0.184 0.000 1.024 27 N CA 1.343 54.427 53.050 0.056 0.000 0.853 27 N CB -0.298 38.170 38.487 -0.032 0.000 1.008 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 0.983 122.224 121.300 -0.099 0.000 2.418 28 W HA -0.006 4.653 4.660 -0.002 0.000 0.292 28 W C 2.370 178.746 176.519 -0.239 0.000 1.213 28 W CA -0.002 57.189 57.345 -0.257 0.000 1.283 28 W CB -0.602 28.719 29.460 -0.232 0.000 1.119 28 W HN -0.197 nan 8.180 nan 0.000 0.542 29 V N -0.397 119.552 119.914 0.057 0.000 2.307 29 V HA -0.341 3.777 4.120 -0.004 0.000 0.245 29 V C 2.180 178.085 176.094 -0.315 0.000 1.045 29 V CA 1.737 64.017 62.300 -0.034 0.000 1.024 29 V CB -1.240 30.623 31.823 0.066 0.000 0.651 29 V HN 0.413 nan 8.190 nan 0.000 0.449 30 c N 0.427 118.669 118.600 -0.597 0.000 2.413 30 c HA -0.151 4.417 4.570 -0.004 0.000 0.276 30 c C 3.107 176.871 174.090 -0.543 0.000 1.236 30 c CA 0.992 56.675 56.329 -1.076 0.000 1.735 30 c CB -1.240 40.883 42.510 -0.646 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.398 123.083 122.820 -0.225 0.000 1.883 31 A HA 0.038 4.355 4.320 -0.004 0.000 0.217 31 A C 2.497 179.957 177.584 -0.207 0.000 1.186 31 A CA 2.479 54.426 52.037 -0.150 0.000 0.624 31 A CB -1.279 17.510 19.000 -0.352 0.000 0.822 31 A HN 0.888 nan 8.150 nan 0.000 0.444 32 A N -0.175 122.522 122.820 -0.204 0.000 1.902 32 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 32 A C 2.068 179.494 177.584 -0.264 0.000 1.181 32 A CA 2.468 54.444 52.037 -0.103 0.000 0.623 32 A CB -0.427 18.613 19.000 0.067 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.443 33 K N -0.618 119.416 120.400 -0.610 0.000 2.026 33 K HA -0.099 4.219 4.320 -0.004 0.000 0.208 33 K C 1.293 177.412 176.600 -0.802 0.000 1.048 33 K CA 1.881 57.420 56.287 -1.247 0.000 0.929 33 K CB -0.606 30.886 32.500 -1.681 0.000 0.713 33 K HN 0.362 nan 8.250 nan 0.000 0.439 34 F N 1.184 120.932 119.950 -0.336 0.000 2.512 34 F HA 0.129 4.653 4.527 -0.004 0.000 0.296 34 F C 2.066 177.802 175.800 -0.106 0.000 1.110 34 F CA 0.548 58.438 58.000 -0.184 0.000 1.446 34 F CB -0.126 38.796 39.000 -0.131 0.000 1.092 34 F HN 0.075 nan 8.300 nan 0.000 0.554 35 E N -0.189 120.035 120.200 0.040 0.000 2.051 35 E HA -0.065 4.282 4.350 -0.004 0.000 0.189 35 E C 1.965 178.583 176.600 0.031 0.000 0.979 35 E CA 1.667 58.109 56.400 0.070 0.000 0.803 35 E CB -0.310 29.443 29.700 0.087 0.000 0.761 35 E HN 0.402 nan 8.360 nan 0.000 0.451 36 S N -0.727 114.956 115.700 -0.029 0.000 2.787 36 S HA 0.094 4.562 4.470 -0.004 0.000 0.255 36 S C 0.524 175.087 174.600 -0.063 0.000 1.051 36 S CA 0.102 58.295 58.200 -0.012 0.000 1.124 36 S CB 0.237 63.460 63.200 0.037 0.000 1.104 36 S HN 0.047 nan 8.310 nan 0.000 0.623 37 N N 1.254 119.823 118.700 -0.219 0.000 2.708 37 N HA -0.230 4.508 4.740 -0.004 0.000 0.249 37 N C -0.495 174.883 175.510 -0.220 0.000 1.097 37 N CA 0.998 53.831 53.050 -0.361 0.000 0.710 37 N CB -2.224 36.170 38.487 -0.155 0.000 1.032 37 N HN 0.615 nan 8.380 nan 0.000 0.551 38 F N -3.854 116.088 119.950 -0.015 0.000 2.884 38 F HA -0.243 4.280 4.527 -0.006 0.000 0.294 38 F C 0.716 176.593 175.800 0.127 0.000 0.723 38 F CA 0.518 58.541 58.000 0.038 0.000 1.294 38 F CB -2.138 36.908 39.000 0.077 0.000 1.551 38 F HN 0.355 nan 8.300 nan 0.000 0.363 39 N N 0.999 119.832 118.700 0.222 0.000 2.457 39 N HA 0.282 5.019 4.740 -0.004 0.000 0.250 39 N C 1.227 176.835 175.510 0.162 0.000 0.982 39 N CA 0.651 53.807 53.050 0.177 0.000 0.941 39 N CB 1.242 39.792 38.487 0.105 0.000 1.120 39 N HN 0.235 nan 8.380 nan 0.000 0.505 40 T N 0.863 115.535 114.554 0.195 0.000 2.881 40 T HA -0.152 4.195 4.350 -0.004 0.000 0.270 40 T C 1.006 175.782 174.700 0.126 0.000 1.068 40 T CA 1.248 63.448 62.100 0.166 0.000 1.131 40 T CB -0.088 68.895 68.868 0.192 0.000 0.871 40 T HN 0.576 nan 8.240 nan 0.000 0.479 41 Q N 0.935 120.799 119.800 0.107 0.000 2.403 41 Q HA 0.429 4.766 4.340 -0.004 0.000 0.203 41 Q C 0.847 176.896 176.000 0.082 0.000 0.932 41 Q CA -0.080 55.778 55.803 0.093 0.000 0.945 41 Q CB -0.002 28.779 28.738 0.072 0.000 1.045 41 Q HN 0.720 nan 8.270 nan 0.000 0.511 42 A N 1.895 124.761 122.820 0.076 0.000 2.520 42 A HA 0.250 4.568 4.320 -0.004 0.000 0.245 42 A C 0.417 178.010 177.584 0.015 0.000 1.072 42 A CA 0.274 52.339 52.037 0.045 0.000 0.761 42 A CB 0.104 19.132 19.000 0.047 0.000 1.004 42 A HN 0.231 nan 8.150 nan 0.000 0.499 43 T N 0.543 115.074 114.554 -0.038 0.000 2.909 43 T HA 0.699 5.046 4.350 -0.004 0.000 0.299 43 T C -0.944 173.677 174.700 -0.132 0.000 1.073 43 T CA -1.071 60.933 62.100 -0.160 0.000 0.999 43 T CB 1.557 70.303 68.868 -0.203 0.000 1.098 43 T HN 0.571 nan 8.240 nan 0.000 0.477 44 N N 1.067 119.661 118.700 -0.176 0.000 2.425 44 N HA 0.364 5.102 4.740 -0.004 0.000 0.289 44 N C -1.262 174.177 175.510 -0.119 0.000 1.074 44 N CA -0.743 52.245 53.050 -0.104 0.000 0.905 44 N CB 2.949 41.407 38.487 -0.048 0.000 1.586 44 N HN 0.574 nan 8.380 nan 0.000 0.490 45 R N 1.400 121.850 120.500 -0.082 0.000 2.390 45 R HA 0.293 4.630 4.340 -0.004 0.000 0.291 45 R C -0.209 176.071 176.300 -0.034 0.000 1.070 45 R CA -0.182 55.880 56.100 -0.063 0.000 1.014 45 R CB 0.221 30.495 30.300 -0.043 0.000 1.007 45 R HN 0.458 nan 8.270 nan 0.000 0.466 46 N N 0.629 119.315 118.700 -0.024 0.000 2.476 46 N HA 0.055 4.792 4.740 -0.004 0.000 0.275 46 N C 0.695 176.201 175.510 -0.007 0.000 1.190 46 N CA 0.237 53.283 53.050 -0.006 0.000 0.977 46 N CB 1.367 39.858 38.487 0.006 0.000 1.200 46 N HN 0.753 nan 8.380 nan 0.000 0.515 47 T N -2.257 112.297 114.554 -0.001 0.000 2.759 47 T HA -0.215 4.133 4.350 -0.004 0.000 0.269 47 T C 0.914 175.609 174.700 -0.007 0.000 1.042 47 T CA 1.441 63.539 62.100 -0.003 0.000 1.140 47 T CB -0.258 68.610 68.868 0.001 0.000 0.864 47 T HN 0.627 nan 8.240 nan 0.000 0.455 48 D N 1.085 121.480 120.400 -0.009 0.000 2.336 48 D HA 0.202 4.840 4.640 -0.004 0.000 0.229 48 D C 1.658 177.943 176.300 -0.026 0.000 1.061 48 D CA 0.675 54.664 54.000 -0.019 0.000 0.875 48 D CB -0.762 40.024 40.800 -0.023 0.000 0.904 48 D HN 0.689 nan 8.370 nan 0.000 0.525 49 G N 0.165 108.954 108.800 -0.019 0.000 2.195 49 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.246 49 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.246 49 G C 0.485 175.377 174.900 -0.013 0.000 0.984 49 G CA 0.498 45.587 45.100 -0.017 0.000 0.633 49 G HN 0.827 nan 8.290 nan 0.000 0.525 50 S N -0.432 115.259 115.700 -0.016 0.000 2.617 50 S HA 0.714 5.181 4.470 -0.004 0.000 0.259 50 S C 0.053 174.660 174.600 0.012 0.000 1.301 50 S CA 0.795 58.997 58.200 0.004 0.000 0.984 50 S CB 1.876 65.070 63.200 -0.009 0.000 0.954 50 S HN 0.751 nan 8.310 nan 0.000 0.572 51 T N 1.208 115.790 114.554 0.046 0.000 2.893 51 T HA 0.484 4.831 4.350 -0.004 0.000 0.293 51 T C -1.635 173.000 174.700 -0.108 0.000 1.027 51 T CA -0.674 61.368 62.100 -0.098 0.000 0.988 51 T CB 1.486 70.227 68.868 -0.211 0.000 1.043 51 T HN 0.615 nan 8.240 nan 0.000 0.461 52 D N 1.360 121.635 120.400 -0.209 0.000 2.177 52 D HA 0.470 5.107 4.640 -0.004 0.000 0.247 52 D C -0.993 175.137 176.300 -0.284 0.000 1.063 52 D CA 0.016 53.971 54.000 -0.075 0.000 0.867 52 D CB 0.907 41.716 40.800 0.015 0.000 1.168 52 D HN 0.399 nan 8.370 nan 0.000 0.445 53 Y N 0.410 120.768 120.300 0.097 0.000 2.391 53 Y HA 0.544 5.100 4.550 0.011 0.000 0.341 53 Y C 1.040 176.991 175.900 0.085 0.000 0.965 53 Y CA -0.489 57.660 58.100 0.082 0.000 1.067 53 Y CB 2.131 40.636 38.460 0.075 0.000 1.199 53 Y HN 0.628 nan 8.280 nan 0.000 0.450 54 G N 1.725 110.647 108.800 0.202 0.000 2.698 54 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.225 54 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.225 54 G C 0.458 175.427 174.900 0.115 0.000 1.345 54 G CA -0.184 45.008 45.100 0.153 0.000 0.871 54 G HN 0.813 nan 8.290 nan 0.000 0.540 55 I N -0.296 120.325 120.570 0.085 0.000 2.423 55 I HA 0.009 4.176 4.170 -0.004 0.000 0.254 55 I C 1.962 178.103 176.117 0.040 0.000 1.151 55 I CA 1.722 63.056 61.300 0.057 0.000 1.421 55 I CB -0.108 37.890 38.000 -0.002 0.000 1.079 55 I HN 0.376 nan 8.210 nan 0.000 0.431 56 L N 0.293 121.560 121.223 0.073 0.000 3.014 56 L HA 0.221 4.559 4.340 -0.004 0.000 0.263 56 L C 0.073 177.145 176.870 0.336 0.000 1.207 56 L CA -0.187 54.730 54.840 0.127 0.000 1.017 56 L CB 0.215 42.318 42.059 0.073 0.000 1.360 56 L HN 0.141 nan 8.230 nan 0.000 0.560 57 Q N 0.925 120.863 119.800 0.230 0.000 2.439 57 Q HA -0.187 4.151 4.340 -0.004 0.000 0.325 57 Q C -0.118 176.034 176.000 0.253 0.000 1.372 57 Q CA 0.955 56.890 55.803 0.220 0.000 0.909 57 Q CB -1.695 27.159 28.738 0.192 0.000 1.167 57 Q HN 0.509 nan 8.270 nan 0.000 0.418 58 I N 0.914 121.644 120.570 0.268 0.000 2.556 58 I HA 0.019 4.186 4.170 -0.004 0.000 0.284 58 I C 1.173 177.493 176.117 0.338 0.000 1.114 58 I CA 0.186 61.631 61.300 0.241 0.000 1.418 58 I CB 0.493 38.605 38.000 0.188 0.000 1.394 58 I HN 0.172 nan 8.210 nan 0.000 0.552 59 N N 3.083 122.014 118.700 0.385 0.000 2.472 59 N HA 0.046 4.783 4.740 -0.004 0.000 0.277 59 N C 1.137 176.867 175.510 0.367 0.000 1.081 59 N CA -0.306 52.960 53.050 0.359 0.000 0.973 59 N CB 0.937 39.618 38.487 0.324 0.000 1.105 59 N HN 0.689 nan 8.380 nan 0.000 0.470 60 S N 2.684 118.557 115.700 0.289 0.000 2.474 60 S HA -0.143 4.324 4.470 -0.004 0.000 0.235 60 S C 1.866 176.463 174.600 -0.006 0.000 0.997 60 S CA 0.311 58.615 58.200 0.173 0.000 0.949 60 S CB -0.093 63.243 63.200 0.227 0.000 0.766 60 S HN 0.629 nan 8.310 nan 0.000 0.517 61 R N 0.557 121.016 120.500 -0.068 0.000 2.105 61 R HA -0.015 4.322 4.340 -0.004 0.000 0.239 61 R C 1.113 176.998 176.300 -0.690 0.000 1.135 61 R CA 1.802 57.686 56.100 -0.360 0.000 0.967 61 R CB -0.674 29.422 30.300 -0.341 0.000 0.861 61 R HN 0.690 nan 8.270 nan 0.000 0.442 62 W N -3.556 117.533 121.300 -0.351 0.000 3.097 62 W HA 0.233 4.889 4.660 -0.008 0.000 0.245 62 W C 1.234 177.304 176.519 -0.747 0.000 1.120 62 W CA -0.590 56.295 57.345 -0.767 0.000 1.468 62 W CB -0.056 28.557 29.460 -1.412 0.000 0.851 62 W HN -0.019 nan 8.180 nan 0.000 0.692 63 W N -0.272 121.146 121.300 0.197 0.000 2.842 63 W HA 0.260 4.913 4.660 -0.012 0.000 0.267 63 W C 0.681 177.235 176.519 0.058 0.000 1.219 63 W CA 0.048 57.468 57.345 0.124 0.000 1.458 63 W CB 0.003 29.525 29.460 0.103 0.000 1.006 63 W HN -0.318 nan 8.180 nan 0.000 0.603 64 c N -0.980 117.737 118.600 0.195 0.000 3.090 64 c HA 0.527 5.094 4.570 -0.004 0.000 0.305 64 c C -0.507 173.578 174.090 -0.009 0.000 1.292 64 c CA -1.275 55.095 56.329 0.069 0.000 1.482 64 c CB 1.003 43.520 42.510 0.012 0.000 1.897 64 c HN 0.255 nan 8.230 nan 0.000 0.469 65 N N 1.098 119.770 118.700 -0.046 0.000 2.426 65 N HA 0.301 5.039 4.740 -0.004 0.000 0.275 65 N C -0.372 175.080 175.510 -0.097 0.000 1.019 65 N CA 0.006 53.021 53.050 -0.058 0.000 0.941 65 N CB 1.178 39.639 38.487 -0.043 0.000 1.123 65 N HN 0.927 nan 8.380 nan 0.000 0.486 66 D N 2.550 122.909 120.400 -0.068 0.000 2.469 66 D HA 0.157 4.794 4.640 -0.004 0.000 0.213 66 D C 1.125 177.420 176.300 -0.009 0.000 1.135 66 D CA 0.175 54.144 54.000 -0.053 0.000 0.834 66 D CB -0.113 40.694 40.800 0.011 0.000 1.009 66 D HN 0.777 nan 8.370 nan 0.000 0.507 67 G N 2.064 110.853 108.800 -0.018 0.000 2.196 67 G HA2 -0.394 3.563 3.960 -0.004 0.000 0.268 67 G HA3 -0.394 3.563 3.960 -0.004 0.000 0.268 67 G C 0.836 175.732 174.900 -0.006 0.000 0.975 67 G CA 0.630 45.722 45.100 -0.013 0.000 0.648 67 G HN 0.676 nan 8.290 nan 0.000 0.538 68 R N -1.160 119.343 120.500 0.005 0.000 2.615 68 R HA 0.434 4.771 4.340 -0.004 0.000 0.448 68 R C -0.382 175.917 176.300 -0.002 0.000 1.009 68 R CA 0.201 56.305 56.100 0.006 0.000 1.111 68 R CB -0.031 30.284 30.300 0.024 0.000 1.461 68 R HN 0.139 nan 8.270 nan 0.000 0.587 69 T N 2.473 117.015 114.554 -0.020 0.000 3.155 69 T HA 0.332 4.680 4.350 -0.004 0.000 0.384 69 T C -2.643 172.008 174.700 -0.082 0.000 1.351 69 T CA -1.521 60.551 62.100 -0.046 0.000 1.198 69 T CB 1.487 70.327 68.868 -0.046 0.000 1.106 69 T HN 0.018 nan 8.240 nan 0.000 0.564 70 P HA 0.208 nan 4.420 nan 0.000 0.262 70 P C 1.170 178.398 177.300 -0.120 0.000 1.182 70 P CA 1.093 64.143 63.100 -0.082 0.000 0.761 70 P CB 0.265 31.928 31.700 -0.063 0.000 0.795 71 G N 1.841 110.567 108.800 -0.124 0.000 2.162 71 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.260 71 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.260 71 G C 0.443 175.197 174.900 -0.243 0.000 0.976 71 G CA 0.348 45.355 45.100 -0.156 0.000 0.655 71 G HN 0.801 nan 8.290 nan 0.000 0.533 72 S N -0.348 115.203 115.700 -0.248 0.000 2.655 72 S HA 0.839 5.307 4.470 -0.004 0.000 0.265 72 S C 0.589 175.015 174.600 -0.290 0.000 1.240 72 S CA -0.497 57.489 58.200 -0.357 0.000 0.986 72 S CB 1.770 64.805 63.200 -0.275 0.000 0.985 72 S HN 0.495 nan 8.310 nan 0.000 0.562 73 R N 0.466 120.770 120.500 -0.327 0.000 2.875 73 R HA 0.495 4.832 4.340 -0.004 0.000 0.251 73 R C -0.817 175.423 176.300 -0.101 0.000 1.123 73 R CA -0.826 55.180 56.100 -0.157 0.000 1.064 73 R CB 0.160 30.429 30.300 -0.052 0.000 1.205 73 R HN 0.795 nan 8.270 nan 0.000 0.503 74 N N 1.055 119.733 118.700 -0.036 0.000 2.733 74 N HA 0.169 4.906 4.740 -0.004 0.000 0.271 74 N C 0.132 175.676 175.510 0.057 0.000 1.720 74 N CA -0.034 53.023 53.050 0.011 0.000 0.803 74 N CB 0.125 38.613 38.487 0.001 0.000 1.208 74 N HN 0.536 nan 8.380 nan 0.000 0.498 75 L N -0.489 120.783 121.223 0.081 0.000 2.291 75 L HA 0.015 4.352 4.340 -0.004 0.000 0.214 75 L C 1.259 178.266 176.870 0.227 0.000 1.120 75 L CA 0.731 55.652 54.840 0.135 0.000 0.799 75 L CB -0.034 42.059 42.059 0.058 0.000 0.925 75 L HN 0.466 nan 8.230 nan 0.000 0.446 76 c N -0.018 118.742 118.600 0.266 0.000 2.626 76 c HA 0.131 4.699 4.570 -0.004 0.000 0.266 76 c C 0.930 175.080 174.090 0.102 0.000 1.317 76 c CA -0.692 55.749 56.329 0.187 0.000 1.716 76 c CB -1.467 41.155 42.510 0.186 0.000 1.819 76 c HN 0.595 nan 8.230 nan 0.000 0.578 77 N N 1.700 120.450 118.700 0.085 0.000 2.714 77 N HA -0.186 4.552 4.740 -0.004 0.000 0.253 77 N C -0.581 174.946 175.510 0.028 0.000 1.024 77 N CA 1.463 54.541 53.050 0.046 0.000 0.726 77 N CB -1.374 37.138 38.487 0.041 0.000 0.908 77 N HN 0.760 nan 8.380 nan 0.000 0.542 78 I N -4.142 116.443 120.570 0.024 0.000 2.894 78 I HA 0.651 4.819 4.170 -0.004 0.000 0.302 78 I C -2.724 173.376 176.117 -0.027 0.000 1.188 78 I CA -2.384 58.916 61.300 0.000 0.000 1.014 78 I CB 2.817 40.818 38.000 0.002 0.000 1.242 78 I HN -0.293 nan 8.210 nan 0.000 0.430 79 P HA 0.149 nan 4.420 nan 0.000 0.275 79 P C 0.454 177.662 177.300 -0.153 0.000 1.228 79 P CA -0.210 62.837 63.100 -0.089 0.000 0.786 79 P CB 1.182 32.840 31.700 -0.071 0.000 0.927 80 c N 1.426 119.853 118.600 -0.288 0.000 2.410 80 c HA -0.130 4.437 4.570 -0.004 0.000 0.281 80 c C 2.934 176.749 174.090 -0.459 0.000 1.318 80 c CA 1.750 57.736 56.329 -0.571 0.000 1.776 80 c CB -1.895 39.814 42.510 -1.335 0.000 1.942 80 c HN 0.718 nan 8.230 nan 0.000 0.508 81 S N 1.997 117.534 115.700 -0.272 0.000 2.419 81 S HA -0.129 4.338 4.470 -0.004 0.000 0.235 81 S C 1.940 176.513 174.600 -0.045 0.000 1.019 81 S CA 1.334 59.474 58.200 -0.100 0.000 0.982 81 S CB -0.540 62.632 63.200 -0.047 0.000 0.789 81 S HN 0.652 nan 8.310 nan 0.000 0.490 82 A N 1.707 124.492 122.820 -0.059 0.000 2.076 82 A HA 0.145 4.462 4.320 -0.004 0.000 0.220 82 A C 2.132 179.711 177.584 -0.009 0.000 1.160 82 A CA 1.201 53.223 52.037 -0.026 0.000 0.653 82 A CB -0.769 18.214 19.000 -0.029 0.000 0.801 82 A HN 0.595 nan 8.150 nan 0.000 0.455 83 L N -0.909 120.310 121.223 -0.007 0.000 2.554 83 L HA 0.074 4.411 4.340 -0.004 0.000 0.226 83 L C 1.394 178.316 176.870 0.087 0.000 1.137 83 L CA 0.199 55.064 54.840 0.042 0.000 0.863 83 L CB -0.113 41.994 42.059 0.080 0.000 0.985 83 L HN 0.359 nan 8.230 nan 0.000 0.451 84 L N -1.825 119.448 121.223 0.084 0.000 2.640 84 L HA 0.156 4.493 4.340 -0.004 0.000 0.230 84 L C 1.294 178.212 176.870 0.080 0.000 1.123 84 L CA -0.183 54.720 54.840 0.105 0.000 0.900 84 L CB 0.199 42.333 42.059 0.126 0.000 1.146 84 L HN 0.060 nan 8.230 nan 0.000 0.484 85 S N 0.148 115.883 115.700 0.059 0.000 2.573 85 S HA -0.014 4.454 4.470 -0.004 0.000 0.277 85 S C 1.568 176.213 174.600 0.075 0.000 1.346 85 S CA 0.200 58.431 58.200 0.050 0.000 1.034 85 S CB 1.074 64.293 63.200 0.031 0.000 0.879 85 S HN 0.400 nan 8.310 nan 0.000 0.528 86 S N 1.809 117.546 115.700 0.061 0.000 2.447 86 S HA -0.072 4.396 4.470 -0.004 0.000 0.233 86 S C 0.431 175.108 174.600 0.128 0.000 1.006 86 S CA 0.627 58.870 58.200 0.071 0.000 0.957 86 S CB -0.344 62.855 63.200 -0.001 0.000 0.773 86 S HN 0.799 nan 8.310 nan 0.000 0.507 87 D N 1.880 122.333 120.400 0.088 0.000 2.313 87 D HA 0.192 4.830 4.640 -0.004 0.000 0.239 87 D C 0.995 177.308 176.300 0.021 0.000 1.142 87 D CA -0.784 53.264 54.000 0.081 0.000 0.847 87 D CB 0.845 41.676 40.800 0.052 0.000 1.082 87 D HN 0.444 nan 8.370 nan 0.000 0.480 88 I N 0.996 121.541 120.570 -0.041 0.000 3.564 88 I HA -0.007 4.160 4.170 -0.004 0.000 0.294 88 I C 1.115 177.005 176.117 -0.378 0.000 1.289 88 I CA -0.174 61.003 61.300 -0.205 0.000 1.325 88 I CB -0.231 37.590 38.000 -0.298 0.000 1.039 88 I HN 0.105 nan 8.210 nan 0.000 0.474 89 T N 2.018 116.354 114.554 -0.363 0.000 2.624 89 T HA -0.260 4.087 4.350 -0.004 0.000 0.268 89 T C 2.163 176.742 174.700 -0.202 0.000 1.041 89 T CA 2.251 64.156 62.100 -0.325 0.000 1.159 89 T CB -0.370 68.467 68.868 -0.051 0.000 0.863 89 T HN 0.651 nan 8.240 nan 0.000 0.434 90 A N 1.104 123.852 122.820 -0.119 0.000 1.902 90 A HA -0.108 4.209 4.320 -0.004 0.000 0.217 90 A C 2.658 180.185 177.584 -0.094 0.000 1.181 90 A CA 2.080 54.070 52.037 -0.078 0.000 0.623 90 A CB -0.974 18.002 19.000 -0.040 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.628 115.005 115.700 -0.111 0.000 2.356 91 S HA -0.134 4.333 4.470 -0.004 0.000 0.223 91 S C 1.937 176.434 174.600 -0.172 0.000 1.032 91 S CA 1.489 59.628 58.200 -0.101 0.000 1.005 91 S CB -0.444 62.701 63.200 -0.091 0.000 0.867 91 S HN 0.347 nan 8.310 nan 0.000 0.449 92 V N 2.869 122.616 119.914 -0.278 0.000 2.295 92 V HA -0.164 3.953 4.120 -0.004 0.000 0.246 92 V C 2.110 178.007 176.094 -0.328 0.000 1.049 92 V CA 1.620 63.696 62.300 -0.374 0.000 1.024 92 V CB -0.784 30.765 31.823 -0.457 0.000 0.648 92 V HN 0.419 nan 8.190 nan 0.000 0.447 93 N N -0.645 117.914 118.700 -0.236 0.000 2.166 93 N HA -0.178 4.559 4.740 -0.004 0.000 0.186 93 N C 1.829 177.250 175.510 -0.149 0.000 1.019 93 N CA 1.732 54.673 53.050 -0.180 0.000 0.856 93 N CB -0.884 37.542 38.487 -0.103 0.000 0.993 93 N HN 0.545 nan 8.380 nan 0.000 0.426 94 c N 0.930 119.460 118.600 -0.116 0.000 2.446 94 c HA 0.139 4.706 4.570 -0.004 0.000 0.277 94 c C 2.779 176.767 174.090 -0.169 0.000 1.275 94 c CA 0.921 57.193 56.329 -0.095 0.000 1.727 94 c CB -1.218 41.273 42.510 -0.033 0.000 2.010 94 c HN 0.476 nan 8.230 nan 0.000 0.486 95 A N 0.381 123.126 122.820 -0.125 0.000 1.940 95 A HA -0.227 4.091 4.320 -0.004 0.000 0.219 95 A C 2.184 179.744 177.584 -0.040 0.000 1.176 95 A CA 1.981 54.028 52.037 0.016 0.000 0.631 95 A CB -0.595 18.372 19.000 -0.055 0.000 0.814 95 A HN 0.772 nan 8.150 nan 0.000 0.446 96 K N -0.495 119.745 120.400 -0.265 0.000 2.057 96 K HA -0.172 4.146 4.320 -0.004 0.000 0.207 96 K C 2.227 178.823 176.600 -0.006 0.000 1.049 96 K CA 1.637 57.737 56.287 -0.312 0.000 0.931 96 K CB -0.162 31.965 32.500 -0.622 0.000 0.714 96 K HN 0.520 nan 8.250 nan 0.000 0.440 97 K N 1.276 121.634 120.400 -0.070 0.000 2.057 97 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 97 K C 2.043 178.544 176.600 -0.164 0.000 1.049 97 K CA 1.165 57.431 56.287 -0.035 0.000 0.931 97 K CB -0.046 32.460 32.500 0.009 0.000 0.714 97 K HN 0.056 nan 8.250 nan 0.000 0.440 98 I N 0.370 120.667 120.570 -0.454 0.000 2.142 98 I HA -0.254 3.914 4.170 -0.004 0.000 0.240 98 I C 2.298 178.260 176.117 -0.259 0.000 1.078 98 I CA 0.937 61.802 61.300 -0.724 0.000 1.343 98 I CB -0.261 37.092 38.000 -1.077 0.000 1.046 98 I HN 0.042 nan 8.210 nan 0.000 0.405 99 V N -0.084 119.844 119.914 0.023 0.000 2.913 99 V HA -0.175 3.942 4.120 -0.004 0.000 0.260 99 V C 2.062 178.246 176.094 0.151 0.000 1.098 99 V CA 1.894 64.295 62.300 0.168 0.000 1.121 99 V CB -0.105 31.983 31.823 0.441 0.000 0.714 99 V HN 0.362 nan 8.190 nan 0.000 0.487 100 S N -0.591 115.194 115.700 0.141 0.000 2.575 100 S HA -0.005 4.462 4.470 -0.004 0.000 0.215 100 S C 1.453 176.096 174.600 0.073 0.000 0.966 100 S CA 0.302 58.579 58.200 0.128 0.000 0.911 100 S CB -0.155 63.140 63.200 0.159 0.000 0.780 100 S HN 0.615 nan 8.310 nan 0.000 0.514 101 D N 1.304 121.730 120.400 0.044 0.000 2.263 101 D HA -0.001 4.637 4.640 -0.004 0.000 0.208 101 D C 1.656 177.964 176.300 0.014 0.000 0.971 101 D CA 1.297 55.319 54.000 0.037 0.000 0.867 101 D CB 0.098 40.910 40.800 0.018 0.000 0.929 101 D HN 0.553 nan 8.370 nan 0.000 0.492 102 G N -0.119 108.693 108.800 0.020 0.000 2.699 102 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.198 102 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.198 102 G C 0.849 175.764 174.900 0.025 0.000 1.033 102 G CA -0.048 45.062 45.100 0.017 0.000 0.728 102 G HN 0.206 nan 8.290 nan 0.000 0.484 103 N N 1.977 120.685 118.700 0.013 0.000 2.214 103 N HA 0.382 5.119 4.740 -0.004 0.000 0.214 103 N C 1.509 177.039 175.510 0.033 0.000 1.132 103 N CA 1.312 54.378 53.050 0.026 0.000 0.856 103 N CB 0.967 39.460 38.487 0.011 0.000 1.020 103 N HN 1.258 nan 8.380 nan 0.000 0.509 104 G N 2.024 110.847 108.800 0.039 0.000 2.582 104 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.288 104 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.288 104 G C 0.798 175.558 174.900 -0.234 0.000 1.247 104 G CA 0.354 45.473 45.100 0.031 0.000 0.972 104 G HN 0.272 nan 8.290 nan 0.000 0.557 105 M N 1.631 120.781 119.600 -0.750 0.000 2.659 105 M HA 0.035 4.512 4.480 -0.004 0.000 0.243 105 M C 1.977 178.104 176.300 -0.288 0.000 1.111 105 M CA 0.494 55.232 55.300 -0.937 0.000 1.070 105 M CB -0.366 30.733 32.600 -2.502 0.000 1.525 105 M HN 0.469 nan 8.290 nan 0.000 0.517 106 N N 1.170 119.867 118.700 -0.005 0.000 2.443 106 N HA -0.088 4.649 4.740 -0.004 0.000 0.184 106 N C 1.698 177.278 175.510 0.117 0.000 1.037 106 N CA 1.128 54.328 53.050 0.251 0.000 0.896 106 N CB -0.064 38.554 38.487 0.218 0.000 0.959 106 N HN 0.372 nan 8.380 nan 0.000 0.442 107 A N 0.757 123.543 122.820 -0.057 0.000 1.986 107 A HA -0.137 4.180 4.320 -0.004 0.000 0.220 107 A C 0.755 178.166 177.584 -0.288 0.000 1.171 107 A CA 0.733 52.610 52.037 -0.268 0.000 0.640 107 A CB -0.334 18.303 19.000 -0.604 0.000 0.811 107 A HN 0.320 nan 8.150 nan 0.000 0.451 108 W N 0.301 121.599 121.300 -0.003 0.000 2.357 108 W HA 0.384 5.039 4.660 -0.008 0.000 0.317 108 W C 0.624 177.225 176.519 0.138 0.000 1.101 108 W CA -0.786 56.593 57.345 0.056 0.000 1.380 108 W CB 0.898 30.370 29.460 0.021 0.000 1.266 108 W HN 0.005 nan 8.180 nan 0.000 0.419 109 V N 3.652 123.713 119.914 0.244 0.000 2.407 109 V HA -0.320 3.798 4.120 -0.004 0.000 0.248 109 V C 2.293 178.489 176.094 0.170 0.000 1.055 109 V CA 2.531 64.937 62.300 0.177 0.000 1.049 109 V CB -0.935 30.950 31.823 0.103 0.000 0.662 109 V HN 0.682 nan 8.190 nan 0.000 0.455 110 A N -0.981 121.956 122.820 0.195 0.000 1.969 110 A HA -0.263 4.054 4.320 -0.004 0.000 0.218 110 A C 1.922 179.594 177.584 0.148 0.000 1.169 110 A CA 1.728 53.844 52.037 0.132 0.000 0.635 110 A CB -0.818 18.278 19.000 0.159 0.000 0.810 110 A HN 0.738 nan 8.150 nan 0.000 0.445 111 W N 0.670 122.019 121.300 0.081 0.000 2.333 111 W HA -0.217 4.441 4.660 -0.003 0.000 0.316 111 W C 2.433 178.965 176.519 0.022 0.000 1.215 111 W CA 2.247 59.604 57.345 0.019 0.000 1.278 111 W CB -0.256 29.178 29.460 -0.043 0.000 1.154 111 W HN 0.295 nan 8.180 nan 0.000 0.486 112 R N 0.200 120.784 120.500 0.139 0.000 2.091 112 R HA -0.205 4.133 4.340 -0.004 0.000 0.238 112 R C 1.869 178.036 176.300 -0.222 0.000 1.136 112 R CA 2.039 58.068 56.100 -0.119 0.000 0.959 112 R CB -0.638 29.739 30.300 0.129 0.000 0.856 112 R HN 0.183 nan 8.270 nan 0.000 0.437 113 N N -0.038 118.589 118.700 -0.121 0.000 2.409 113 N HA -0.055 4.683 4.740 -0.004 0.000 0.179 113 N C 1.058 176.448 175.510 -0.201 0.000 1.032 113 N CA 0.999 53.967 53.050 -0.137 0.000 0.898 113 N CB 0.182 38.616 38.487 -0.089 0.000 0.971 113 N HN 0.316 nan 8.380 nan 0.000 0.441 114 R N -1.725 118.628 120.500 -0.244 0.000 2.453 114 R HA 0.322 4.659 4.340 -0.004 0.000 0.233 114 R C 0.972 177.170 176.300 -0.170 0.000 0.895 114 R CA 0.036 55.965 56.100 -0.286 0.000 1.028 114 R CB 0.560 30.524 30.300 -0.560 0.000 1.255 114 R HN 0.123 nan 8.270 nan 0.000 0.571 115 c N 0.338 118.756 118.600 -0.304 0.000 2.553 115 c HA 0.193 4.760 4.570 -0.004 0.000 0.447 115 c C 0.916 174.703 174.090 -0.505 0.000 1.351 115 c CA -0.487 55.667 56.329 -0.291 0.000 2.354 115 c CB 0.206 42.517 42.510 -0.331 0.000 2.905 115 c HN 0.246 nan 8.230 nan 0.000 0.554 116 K N 1.293 121.071 120.400 -1.037 0.000 2.491 116 K HA 0.299 4.616 4.320 -0.004 0.000 0.279 116 K C 1.178 177.559 176.600 -0.365 0.000 1.026 116 K CA 1.302 57.008 56.287 -0.969 0.000 1.070 116 K CB -0.171 31.607 32.500 -1.204 0.000 0.887 116 K HN 0.648 nan 8.250 nan 0.000 0.481 117 G N 2.488 111.189 108.800 -0.166 0.000 2.205 117 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.261 117 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.261 117 G C 0.265 175.145 174.900 -0.034 0.000 0.980 117 G CA 0.742 45.801 45.100 -0.068 0.000 0.632 117 G HN 0.859 nan 8.290 nan 0.000 0.533 118 T N -2.027 112.509 114.554 -0.030 0.000 2.824 118 T HA 0.508 4.855 4.350 -0.004 0.000 0.277 118 T C 0.149 174.890 174.700 0.069 0.000 0.975 118 T CA 0.347 62.462 62.100 0.025 0.000 0.966 118 T CB 1.698 70.604 68.868 0.062 0.000 1.054 118 T HN 0.100 nan 8.240 nan 0.000 0.533 119 D N 0.989 121.433 120.400 0.073 0.000 2.600 119 D HA 0.105 4.742 4.640 -0.004 0.000 0.226 119 D C 1.570 177.948 176.300 0.131 0.000 1.119 119 D CA -0.354 53.690 54.000 0.072 0.000 1.051 119 D CB -0.573 40.243 40.800 0.026 0.000 1.106 119 D HN 0.510 nan 8.370 nan 0.000 0.491 120 V N 0.814 120.852 119.914 0.206 0.000 2.913 120 V HA -0.157 3.961 4.120 -0.004 0.000 0.260 120 V C 2.028 178.314 176.094 0.319 0.000 1.098 120 V CA 0.983 63.505 62.300 0.371 0.000 1.121 120 V CB -0.435 31.580 31.823 0.319 0.000 0.714 120 V HN 0.386 nan 8.190 nan 0.000 0.487 121 Q N 1.278 121.183 119.800 0.175 0.000 2.226 121 Q HA -0.175 4.163 4.340 -0.004 0.000 0.204 121 Q C 2.219 178.269 176.000 0.083 0.000 0.975 121 Q CA 2.033 57.913 55.803 0.129 0.000 0.866 121 Q CB -0.379 28.409 28.738 0.082 0.000 0.915 121 Q HN 0.755 nan 8.270 nan 0.000 0.440 122 A N -0.332 122.490 122.820 0.003 0.000 1.986 122 A HA -0.192 4.126 4.320 -0.004 0.000 0.220 122 A C 1.621 179.090 177.584 -0.192 0.000 1.171 122 A CA 1.300 53.248 52.037 -0.149 0.000 0.640 122 A CB -1.212 17.615 19.000 -0.288 0.000 0.811 122 A HN 0.580 nan 8.150 nan 0.000 0.451 123 W N -0.056 121.278 121.300 0.057 0.000 2.525 123 W HA 0.075 4.734 4.660 -0.002 0.000 0.259 123 W C 1.645 178.191 176.519 0.045 0.000 1.253 123 W CA 0.888 58.270 57.345 0.062 0.000 1.262 123 W CB -0.109 29.397 29.460 0.077 0.000 1.122 123 W HN 0.524 nan 8.180 nan 0.000 0.607 124 I N -2.992 117.702 120.570 0.206 0.000 4.154 124 I HA 0.458 4.625 4.170 -0.004 0.000 0.334 124 I C 1.325 177.483 176.117 0.069 0.000 1.371 124 I CA -0.668 60.710 61.300 0.131 0.000 1.110 124 I CB -1.026 37.049 38.000 0.124 0.000 1.085 124 I HN -0.240 nan 8.210 nan 0.000 0.398 125 R N 1.993 122.517 120.500 0.040 0.000 2.504 125 R HA 0.385 4.722 4.340 -0.004 0.000 0.291 125 R C 1.343 177.650 176.300 0.011 0.000 0.974 125 R CA 0.694 56.800 56.100 0.010 0.000 1.077 125 R CB -1.451 28.834 30.300 -0.025 0.000 0.926 125 R HN 1.068 nan 8.270 nan 0.000 0.407 126 G N 0.183 108.989 108.800 0.011 0.000 2.179 126 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.260 126 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.260 126 G C 0.472 175.380 174.900 0.014 0.000 0.977 126 G CA 0.392 45.498 45.100 0.009 0.000 0.641 126 G HN 1.202 nan 8.290 nan 0.000 0.533 127 c N 1.346 119.958 118.600 0.020 0.000 2.527 127 c HA 0.573 5.141 4.570 -0.004 0.000 0.396 127 c C 1.190 175.289 174.090 0.016 0.000 1.289 127 c CA -0.841 55.500 56.329 0.019 0.000 2.047 127 c CB 0.553 43.077 42.510 0.024 0.000 2.568 127 c HN 0.457 nan 8.230 nan 0.000 0.573 128 R N 2.795 123.302 120.500 0.012 0.000 2.351 128 R HA 0.416 4.753 4.340 -0.004 0.000 0.321 128 R C -0.460 175.845 176.300 0.009 0.000 1.182 128 R CA 0.183 56.288 56.100 0.009 0.000 1.011 128 R CB -0.054 30.250 30.300 0.007 0.000 1.048 128 R HN 0.631 nan 8.270 nan 0.000 0.490 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502