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 3a3r_1_X DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQIDS 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 0.000 176.644 176.600 0.074 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.437 32.500 -0.104 0.000 1.064 2 V N 5.164 125.096 119.914 0.031 0.000 2.334 2 V HA 0.358 4.471 4.120 -0.012 0.000 0.267 2 V C -0.116 176.014 176.094 0.061 0.000 1.040 2 V CA -0.437 61.931 62.300 0.115 0.000 0.866 2 V CB -0.042 31.840 31.823 0.098 0.000 1.019 2 V HN 0.545 nan 8.190 nan 0.000 0.468 3 F N 2.708 122.685 119.950 0.046 0.000 2.459 3 F HA 0.509 5.037 4.527 0.003 0.000 0.346 3 F C 1.384 177.116 175.800 -0.113 0.000 1.128 3 F CA 0.568 58.533 58.000 -0.059 0.000 1.268 3 F CB 0.816 39.732 39.000 -0.140 0.000 1.161 3 F HN 0.557 nan 8.300 nan 0.000 0.583 4 G N 2.230 111.036 108.800 0.011 0.000 2.539 4 G HA2 0.171 4.124 3.960 -0.012 0.000 0.258 4 G HA3 0.171 4.124 3.960 -0.012 0.000 0.258 4 G C 0.768 175.509 174.900 -0.265 0.000 1.202 4 G CA -0.563 44.504 45.100 -0.056 0.000 0.851 4 G HN 0.810 nan 8.290 nan 0.000 0.556 5 R N 0.259 120.589 120.500 -0.284 0.000 2.097 5 R HA -0.156 4.177 4.340 -0.012 0.000 0.236 5 R C 2.379 178.568 176.300 -0.184 0.000 1.135 5 R CA 2.317 58.204 56.100 -0.355 0.000 0.934 5 R CB -0.744 29.593 30.300 0.062 0.000 0.846 5 R HN 0.543 nan 8.270 nan 0.000 0.431 6 c N 0.622 119.188 118.600 -0.057 0.000 2.435 6 c HA -0.032 4.531 4.570 -0.012 0.000 0.279 6 c C 2.577 176.658 174.090 -0.015 0.000 1.321 6 c CA 0.827 57.145 56.329 -0.017 0.000 1.752 6 c CB -0.827 41.686 42.510 0.006 0.000 1.959 6 c HN 0.667 nan 8.230 nan 0.000 0.500 7 E N 0.662 120.859 120.200 -0.006 0.000 2.072 7 E HA -0.203 4.140 4.350 -0.012 0.000 0.191 7 E C 2.066 178.743 176.600 0.128 0.000 0.985 7 E CA 0.937 57.377 56.400 0.066 0.000 0.801 7 E CB -0.176 29.567 29.700 0.071 0.000 0.750 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 0.926 122.176 121.223 0.046 0.000 2.093 8 L HA -0.018 4.315 4.340 -0.012 0.000 0.208 8 L C 2.239 179.005 176.870 -0.173 0.000 1.085 8 L CA 2.013 56.726 54.840 -0.212 0.000 0.755 8 L CB -0.638 41.110 42.059 -0.517 0.000 0.904 8 L HN 0.169 nan 8.230 nan 0.000 0.435 9 A N -0.228 122.527 122.820 -0.108 0.000 1.877 9 A HA -0.126 4.187 4.320 -0.012 0.000 0.216 9 A C 2.486 180.058 177.584 -0.019 0.000 1.186 9 A CA 1.922 53.934 52.037 -0.042 0.000 0.620 9 A CB -1.235 17.767 19.000 0.003 0.000 0.822 9 A HN 0.578 nan 8.150 nan 0.000 0.443 10 A N -0.149 122.670 122.820 -0.002 0.000 1.883 10 A HA 0.108 4.421 4.320 -0.012 0.000 0.217 10 A C 2.527 180.121 177.584 0.018 0.000 1.186 10 A CA 2.358 54.402 52.037 0.012 0.000 0.624 10 A CB -1.086 17.929 19.000 0.025 0.000 0.822 10 A HN 1.118 nan 8.150 nan 0.000 0.444 11 A N -0.961 121.879 122.820 0.034 0.000 1.930 11 A HA -0.067 4.246 4.320 -0.012 0.000 0.217 11 A C 2.255 179.882 177.584 0.072 0.000 1.175 11 A CA 1.743 53.828 52.037 0.080 0.000 0.627 11 A CB -0.498 18.560 19.000 0.096 0.000 0.815 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -0.961 118.603 119.600 -0.060 0.000 2.117 12 M HA -0.145 4.328 4.480 -0.012 0.000 0.262 12 M C 2.255 178.507 176.300 -0.079 0.000 1.065 12 M CA 1.924 57.153 55.300 -0.119 0.000 1.114 12 M CB -0.232 32.265 32.600 -0.171 0.000 1.361 12 M HN 0.453 nan 8.290 nan 0.000 0.408 13 K N 0.156 120.532 120.400 -0.040 0.000 2.032 13 K HA -0.189 4.124 4.320 -0.012 0.000 0.209 13 K C 2.241 178.814 176.600 -0.044 0.000 1.048 13 K CA 1.308 57.578 56.287 -0.029 0.000 0.927 13 K CB -0.125 32.371 32.500 -0.007 0.000 0.712 13 K HN 0.104 nan 8.250 nan 0.000 0.441 14 R N 0.099 120.569 120.500 -0.050 0.000 2.127 14 R HA -0.147 4.186 4.340 -0.012 0.000 0.238 14 R C 1.190 177.346 176.300 -0.239 0.000 1.134 14 R CA 1.792 57.812 56.100 -0.132 0.000 0.975 14 R CB -0.250 29.959 30.300 -0.151 0.000 0.865 14 R HN 0.440 nan 8.270 nan 0.000 0.447 15 H N -1.802 117.195 119.070 -0.121 0.000 2.539 15 H HA 0.196 4.744 4.556 -0.013 0.000 0.269 15 H C 0.715 175.928 175.328 -0.192 0.000 0.980 15 H CA 0.661 56.616 56.048 -0.156 0.000 1.152 15 H CB 0.611 30.258 29.762 -0.191 0.000 1.407 15 H HN 0.482 nan 8.280 nan 0.000 0.564 16 G N 0.751 109.501 108.800 -0.083 0.000 2.248 16 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.252 16 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.252 16 G C 0.638 175.451 174.900 -0.146 0.000 1.085 16 G CA 0.295 45.347 45.100 -0.081 0.000 0.845 16 G HN 0.439 nan 8.290 nan 0.000 0.494 17 L N -0.695 120.389 121.223 -0.231 0.000 2.463 17 L HA 0.188 4.521 4.340 -0.012 0.000 0.219 17 L C 1.310 178.122 176.870 -0.097 0.000 1.088 17 L CA -0.015 54.569 54.840 -0.427 0.000 0.849 17 L CB 0.069 41.593 42.059 -0.891 0.000 1.012 17 L HN 0.297 nan 8.230 nan 0.000 0.468 18 D N 1.430 121.839 120.400 0.015 0.000 2.451 18 D HA -0.098 4.535 4.640 -0.012 0.000 0.254 18 D C 0.518 176.924 176.300 0.177 0.000 1.204 18 D CA 0.638 54.718 54.000 0.133 0.000 0.896 18 D CB 0.194 41.045 40.800 0.084 0.000 1.136 18 D HN 0.071 nan 8.370 nan 0.000 0.499 19 N N 2.217 121.069 118.700 0.254 0.000 2.828 19 N HA -0.310 4.423 4.740 -0.012 0.000 0.248 19 N C -0.625 175.031 175.510 0.243 0.000 1.044 19 N CA 0.387 53.567 53.050 0.216 0.000 0.851 19 N CB -1.848 36.708 38.487 0.115 0.000 1.136 19 N HN 0.546 nan 8.380 nan 0.000 0.572 20 Y N 2.401 122.835 120.300 0.222 0.000 2.650 20 Y HA 0.038 4.582 4.550 -0.010 0.000 0.331 20 Y C 1.317 177.414 175.900 0.327 0.000 1.165 20 Y CA 0.443 58.659 58.100 0.193 0.000 1.473 20 Y CB 0.408 38.904 38.460 0.061 0.000 1.224 20 Y HN 0.025 nan 8.280 nan 0.000 0.533 21 R N 3.869 124.201 120.500 -0.280 0.000 3.863 21 R HA -0.211 4.122 4.340 -0.012 0.000 0.313 21 R C 0.919 177.235 176.300 0.027 0.000 1.202 21 R CA 1.037 57.085 56.100 -0.087 0.000 0.852 21 R CB -2.069 28.283 30.300 0.087 0.000 1.292 21 R HN 1.455 nan 8.270 nan 0.000 0.519 22 G N -1.607 107.195 108.800 0.004 0.000 2.131 22 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.223 22 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.223 22 G C -0.369 174.406 174.900 -0.207 0.000 0.990 22 G CA 0.252 45.281 45.100 -0.118 0.000 0.671 22 G HN 0.328 nan 8.290 nan 0.000 0.521 23 Y N 2.175 122.545 120.300 0.117 0.000 2.417 23 Y HA 0.540 5.083 4.550 -0.012 0.000 0.336 23 Y C 1.152 177.163 175.900 0.184 0.000 0.961 23 Y CA -0.332 57.805 58.100 0.061 0.000 1.215 23 Y CB 1.209 39.572 38.460 -0.163 0.000 1.120 23 Y HN 0.415 nan 8.280 nan 0.000 0.499 24 S N 2.374 118.209 115.700 0.225 0.000 2.559 24 S HA -0.082 4.381 4.470 -0.012 0.000 0.282 24 S C 1.279 176.061 174.600 0.304 0.000 1.336 24 S CA -0.653 57.683 58.200 0.226 0.000 1.037 24 S CB 0.673 63.967 63.200 0.157 0.000 0.853 24 S HN 0.766 nan 8.310 nan 0.000 0.523 25 L N 3.541 124.936 121.223 0.286 0.000 2.051 25 L HA -0.006 4.327 4.340 -0.012 0.000 0.214 25 L C 2.537 179.558 176.870 0.252 0.000 1.076 25 L CA 2.585 57.598 54.840 0.289 0.000 0.758 25 L CB -1.671 40.491 42.059 0.171 0.000 0.890 25 L HN 1.039 nan 8.230 nan 0.000 0.433 26 G N -0.949 107.980 108.800 0.216 0.000 2.475 26 G HA2 -0.341 3.612 3.960 -0.012 0.000 0.220 26 G HA3 -0.341 3.612 3.960 -0.012 0.000 0.220 26 G C 1.507 176.516 174.900 0.182 0.000 1.125 26 G CA 0.985 46.227 45.100 0.237 0.000 0.755 26 G HN 0.516 nan 8.290 nan 0.000 0.565 27 N N 0.062 118.840 118.700 0.129 0.000 2.142 27 N HA -0.095 4.638 4.740 -0.012 0.000 0.186 27 N C 2.015 177.400 175.510 -0.208 0.000 1.023 27 N CA 1.184 54.247 53.050 0.021 0.000 0.852 27 N CB -0.277 38.162 38.487 -0.079 0.000 0.998 27 N HN 0.588 nan 8.380 nan 0.000 0.424 28 W N 1.327 122.564 121.300 -0.105 0.000 2.381 28 W HA -0.045 4.608 4.660 -0.012 0.000 0.301 28 W C 2.357 178.741 176.519 -0.225 0.000 1.205 28 W CA 0.119 57.314 57.345 -0.250 0.000 1.285 28 W CB -0.796 28.522 29.460 -0.237 0.000 1.133 28 W HN -0.196 nan 8.180 nan 0.000 0.521 29 V N -0.349 119.600 119.914 0.057 0.000 2.343 29 V HA -0.337 3.776 4.120 -0.012 0.000 0.247 29 V C 2.202 178.121 176.094 -0.290 0.000 1.051 29 V CA 1.737 64.027 62.300 -0.016 0.000 1.036 29 V CB -1.248 30.622 31.823 0.079 0.000 0.654 29 V HN 0.440 nan 8.190 nan 0.000 0.451 30 c N 0.460 118.759 118.600 -0.502 0.000 2.432 30 c HA -0.108 4.455 4.570 -0.012 0.000 0.277 30 c C 3.108 176.913 174.090 -0.474 0.000 1.249 30 c CA 0.897 56.690 56.329 -0.893 0.000 1.725 30 c CB -1.218 40.980 42.510 -0.520 0.000 2.028 30 c HN 0.585 nan 8.230 nan 0.000 0.477 31 A N 0.260 122.949 122.820 -0.218 0.000 1.908 31 A HA 0.057 4.370 4.320 -0.012 0.000 0.218 31 A C 2.444 179.894 177.584 -0.224 0.000 1.181 31 A CA 2.357 54.291 52.037 -0.173 0.000 0.627 31 A CB -1.085 17.680 19.000 -0.391 0.000 0.818 31 A HN 0.847 nan 8.150 nan 0.000 0.445 32 A N -0.206 122.473 122.820 -0.234 0.000 1.897 32 A HA -0.072 4.241 4.320 -0.012 0.000 0.215 32 A C 2.043 179.421 177.584 -0.343 0.000 1.181 32 A CA 2.196 54.135 52.037 -0.165 0.000 0.620 32 A CB -0.407 18.589 19.000 -0.007 0.000 0.821 32 A HN 0.479 nan 8.150 nan 0.000 0.443 33 K N -0.188 119.794 120.400 -0.698 0.000 2.020 33 K HA -0.132 4.181 4.320 -0.012 0.000 0.212 33 K C 1.351 177.442 176.600 -0.849 0.000 1.050 33 K CA 2.199 57.688 56.287 -1.330 0.000 0.929 33 K CB -0.684 30.752 32.500 -1.774 0.000 0.714 33 K HN 0.468 nan 8.250 nan 0.000 0.443 34 F N 0.435 120.166 119.950 -0.364 0.000 2.664 34 F HA 0.098 4.619 4.527 -0.010 0.000 0.296 34 F C 2.141 177.868 175.800 -0.122 0.000 1.125 34 F CA 0.055 57.933 58.000 -0.204 0.000 1.444 34 F CB 0.179 39.090 39.000 -0.147 0.000 1.114 34 F HN 0.046 nan 8.300 nan 0.000 0.576 35 E N 0.043 120.254 120.200 0.019 0.000 2.112 35 E HA -0.091 4.252 4.350 -0.012 0.000 0.190 35 E C 1.827 178.436 176.600 0.014 0.000 0.979 35 E CA 1.595 58.025 56.400 0.050 0.000 0.814 35 E CB -0.121 29.619 29.700 0.067 0.000 0.762 35 E HN 0.391 nan 8.360 nan 0.000 0.460 36 S N -0.926 114.743 115.700 -0.053 0.000 2.820 36 S HA 0.070 4.533 4.470 -0.012 0.000 0.265 36 S C 0.385 174.939 174.600 -0.076 0.000 1.043 36 S CA 0.173 58.354 58.200 -0.032 0.000 1.245 36 S CB 0.040 63.246 63.200 0.010 0.000 1.187 36 S HN 0.089 nan 8.310 nan 0.000 0.673 37 N N 1.389 119.957 118.700 -0.220 0.000 2.727 37 N HA -0.237 4.496 4.740 -0.012 0.000 0.249 37 N C -0.366 175.012 175.510 -0.220 0.000 1.048 37 N CA 0.925 53.767 53.050 -0.347 0.000 0.714 37 N CB -2.356 36.040 38.487 -0.151 0.000 0.959 37 N HN 0.608 nan 8.380 nan 0.000 0.544 38 F N -4.160 115.766 119.950 -0.041 0.000 3.006 38 F HA -0.282 4.237 4.527 -0.012 0.000 0.289 38 F C 0.819 176.677 175.800 0.098 0.000 0.772 38 F CA 0.783 58.791 58.000 0.012 0.000 1.162 38 F CB -2.133 36.903 39.000 0.060 0.000 1.382 38 F HN 0.453 nan 8.300 nan 0.000 0.406 39 N N 0.948 119.768 118.700 0.199 0.000 2.426 39 N HA 0.275 5.008 4.740 -0.012 0.000 0.257 39 N C 1.211 176.809 175.510 0.146 0.000 1.002 39 N CA 0.639 53.789 53.050 0.166 0.000 0.942 39 N CB 1.189 39.736 38.487 0.100 0.000 1.112 39 N HN 0.221 nan 8.380 nan 0.000 0.499 40 T N 0.786 115.449 114.554 0.181 0.000 2.962 40 T HA -0.126 4.217 4.350 -0.012 0.000 0.270 40 T C 0.950 175.717 174.700 0.111 0.000 1.088 40 T CA 1.210 63.398 62.100 0.145 0.000 1.127 40 T CB -0.081 68.895 68.868 0.179 0.000 0.883 40 T HN 0.585 nan 8.240 nan 0.000 0.493 41 Q N 0.801 120.660 119.800 0.099 0.000 2.320 41 Q HA 0.463 4.796 4.340 -0.012 0.000 0.201 41 Q C 0.658 176.699 176.000 0.068 0.000 0.910 41 Q CA -0.245 55.608 55.803 0.084 0.000 0.946 41 Q CB 0.222 29.001 28.738 0.069 0.000 1.062 41 Q HN 0.678 nan 8.270 nan 0.000 0.503 42 A N 1.926 124.783 122.820 0.062 0.000 2.491 42 A HA 0.238 4.551 4.320 -0.012 0.000 0.261 42 A C 0.434 178.021 177.584 0.005 0.000 1.101 42 A CA 0.152 52.209 52.037 0.034 0.000 0.772 42 A CB -0.041 18.980 19.000 0.034 0.000 1.043 42 A HN 0.222 nan 8.150 nan 0.000 0.501 43 T N 0.772 115.302 114.554 -0.040 0.000 2.908 43 T HA 0.723 5.066 4.350 -0.012 0.000 0.290 43 T C -0.717 173.908 174.700 -0.124 0.000 1.034 43 T CA -1.064 60.947 62.100 -0.149 0.000 1.010 43 T CB 1.540 70.289 68.868 -0.198 0.000 1.068 43 T HN 0.546 nan 8.240 nan 0.000 0.481 44 N N 0.908 119.507 118.700 -0.169 0.000 2.455 44 N HA 0.329 5.062 4.740 -0.012 0.000 0.285 44 N C -1.340 174.104 175.510 -0.110 0.000 1.080 44 N CA -0.711 52.280 53.050 -0.098 0.000 0.932 44 N CB 2.961 41.421 38.487 -0.045 0.000 1.610 44 N HN 0.590 nan 8.380 nan 0.000 0.493 45 R N 1.361 121.817 120.500 -0.074 0.000 2.390 45 R HA 0.320 4.653 4.340 -0.012 0.000 0.291 45 R C -0.297 175.988 176.300 -0.025 0.000 1.070 45 R CA -0.238 55.829 56.100 -0.055 0.000 1.014 45 R CB 0.318 30.595 30.300 -0.038 0.000 1.007 45 R HN 0.451 nan 8.270 nan 0.000 0.466 46 N N 0.786 119.478 118.700 -0.013 0.000 2.489 46 N HA 0.071 4.804 4.740 -0.012 0.000 0.284 46 N C 0.598 176.108 175.510 0.001 0.000 1.158 46 N CA 0.049 53.101 53.050 0.003 0.000 0.965 46 N CB 1.636 40.134 38.487 0.018 0.000 1.195 46 N HN 0.746 nan 8.380 nan 0.000 0.506 47 T N -2.419 112.138 114.554 0.005 0.000 2.881 47 T HA -0.202 4.141 4.350 -0.012 0.000 0.270 47 T C 0.908 175.607 174.700 -0.002 0.000 1.068 47 T CA 1.330 63.431 62.100 0.002 0.000 1.131 47 T CB -0.265 68.606 68.868 0.005 0.000 0.871 47 T HN 0.600 nan 8.240 nan 0.000 0.479 48 D N 1.121 121.520 120.400 -0.002 0.000 2.363 48 D HA 0.211 4.844 4.640 -0.012 0.000 0.226 48 D C 1.685 177.972 176.300 -0.022 0.000 1.020 48 D CA 0.697 54.689 54.000 -0.013 0.000 0.892 48 D CB -0.846 39.944 40.800 -0.015 0.000 0.900 48 D HN 0.657 nan 8.370 nan 0.000 0.531 49 G N -0.249 108.542 108.800 -0.014 0.000 2.194 49 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.236 49 G HA3 -0.280 3.672 3.960 -0.012 0.000 0.236 49 G C 0.470 175.365 174.900 -0.007 0.000 0.987 49 G CA 0.387 45.479 45.100 -0.013 0.000 0.635 49 G HN 0.828 nan 8.290 nan 0.000 0.520 50 S N -0.372 115.324 115.700 -0.008 0.000 2.624 50 S HA 0.747 5.210 4.470 -0.012 0.000 0.263 50 S C 0.043 174.660 174.600 0.028 0.000 1.287 50 S CA 0.675 58.884 58.200 0.015 0.000 0.990 50 S CB 1.965 65.166 63.200 0.002 0.000 0.950 50 S HN 0.706 nan 8.310 nan 0.000 0.561 51 T N 1.078 115.674 114.554 0.071 0.000 2.900 51 T HA 0.509 4.852 4.350 -0.012 0.000 0.295 51 T C -1.607 173.046 174.700 -0.078 0.000 1.044 51 T CA -0.669 61.390 62.100 -0.068 0.000 0.995 51 T CB 1.501 70.250 68.868 -0.199 0.000 1.072 51 T HN 0.608 nan 8.240 nan 0.000 0.473 52 D N 1.160 121.431 120.400 -0.215 0.000 2.168 52 D HA 0.471 5.104 4.640 -0.012 0.000 0.246 52 D C -1.077 175.067 176.300 -0.260 0.000 1.050 52 D CA -0.021 53.938 54.000 -0.069 0.000 0.857 52 D CB 0.975 41.782 40.800 0.011 0.000 1.169 52 D HN 0.416 nan 8.370 nan 0.000 0.453 53 Y N 0.601 120.955 120.300 0.090 0.000 2.361 53 Y HA 0.523 5.065 4.550 -0.013 0.000 0.337 53 Y C 1.082 177.027 175.900 0.075 0.000 0.965 53 Y CA -0.404 57.741 58.100 0.075 0.000 1.091 53 Y CB 2.086 40.587 38.460 0.069 0.000 1.182 53 Y HN 0.631 nan 8.280 nan 0.000 0.450 54 G N 1.863 110.774 108.800 0.186 0.000 2.632 54 G HA2 -0.310 3.643 3.960 -0.012 0.000 0.224 54 G HA3 -0.310 3.643 3.960 -0.012 0.000 0.224 54 G C 0.434 175.391 174.900 0.095 0.000 1.341 54 G CA 0.002 45.183 45.100 0.135 0.000 0.880 54 G HN 0.686 nan 8.290 nan 0.000 0.566 55 I N 0.068 120.675 120.570 0.063 0.000 2.286 55 I HA 0.062 4.225 4.170 -0.012 0.000 0.248 55 I C 2.140 178.268 176.117 0.019 0.000 1.115 55 I CA 1.877 63.192 61.300 0.025 0.000 1.392 55 I CB -0.120 37.852 38.000 -0.046 0.000 1.065 55 I HN 0.393 nan 8.210 nan 0.000 0.418 56 L N 0.044 121.305 121.223 0.063 0.000 2.857 56 L HA 0.238 4.571 4.340 -0.012 0.000 0.249 56 L C 0.026 177.098 176.870 0.336 0.000 1.172 56 L CA -0.130 54.786 54.840 0.127 0.000 0.980 56 L CB 0.097 42.217 42.059 0.102 0.000 1.299 56 L HN 0.121 nan 8.230 nan 0.000 0.535 57 Q N 1.281 121.216 119.800 0.225 0.000 2.453 57 Q HA -0.181 4.152 4.340 -0.012 0.000 0.330 57 Q C -0.263 175.881 176.000 0.240 0.000 1.417 57 Q CA 0.731 56.661 55.803 0.211 0.000 0.902 57 Q CB -1.390 27.459 28.738 0.184 0.000 1.154 57 Q HN 0.281 nan 8.270 nan 0.000 0.395 58 I N 0.679 121.398 120.570 0.248 0.000 2.588 58 I HA 0.092 4.255 4.170 -0.012 0.000 0.283 58 I C 1.042 177.351 176.117 0.320 0.000 1.119 58 I CA -0.079 61.350 61.300 0.215 0.000 1.419 58 I CB 0.487 38.585 38.000 0.163 0.000 1.394 58 I HN 0.087 nan 8.210 nan 0.000 0.562 59 D N 3.488 124.116 120.400 0.380 0.000 2.256 59 D HA 0.108 4.741 4.640 -0.012 0.000 0.250 59 D C 1.014 177.536 176.300 0.371 0.000 1.093 59 D CA -0.156 54.067 54.000 0.371 0.000 0.882 59 D CB 1.343 42.371 40.800 0.380 0.000 1.185 59 D HN 0.565 nan 8.370 nan 0.000 0.437 60 S N 3.363 119.233 115.700 0.284 0.000 2.561 60 S HA -0.091 4.372 4.470 -0.012 0.000 0.225 60 S C 1.696 176.298 174.600 0.004 0.000 0.977 60 S CA 0.224 58.531 58.200 0.178 0.000 0.926 60 S CB 0.032 63.376 63.200 0.239 0.000 0.769 60 S HN 0.548 nan 8.310 nan 0.000 0.533 61 R N -0.261 120.192 120.500 -0.078 0.000 2.115 61 R HA 0.028 4.361 4.340 -0.012 0.000 0.230 61 R C 1.163 177.047 176.300 -0.694 0.000 1.111 61 R CA 1.676 57.528 56.100 -0.413 0.000 0.976 61 R CB -0.127 29.864 30.300 -0.516 0.000 0.870 61 R HN 0.619 nan 8.270 nan 0.000 0.445 62 W N -2.800 118.313 121.300 -0.311 0.000 2.968 62 W HA 0.258 4.911 4.660 -0.012 0.000 0.253 62 W C 1.092 177.218 176.519 -0.656 0.000 1.150 62 W CA -0.756 56.177 57.345 -0.688 0.000 1.463 62 W CB 0.022 28.706 29.460 -1.293 0.000 0.906 62 W HN 0.002 nan 8.180 nan 0.000 0.650 63 W N -0.300 121.109 121.300 0.183 0.000 2.792 63 W HA 0.249 4.903 4.660 -0.011 0.000 0.262 63 W C 0.741 177.286 176.519 0.044 0.000 1.212 63 W CA 0.094 57.505 57.345 0.110 0.000 1.433 63 W CB -0.057 29.459 29.460 0.094 0.000 1.004 63 W HN -0.322 nan 8.180 nan 0.000 0.608 64 c N -0.506 118.212 118.600 0.196 0.000 3.080 64 c HA 0.664 5.227 4.570 -0.012 0.000 0.307 64 c C -0.583 173.498 174.090 -0.015 0.000 1.311 64 c CA -1.326 55.040 56.329 0.062 0.000 1.533 64 c CB 0.933 43.442 42.510 -0.002 0.000 1.970 64 c HN 0.170 nan 8.230 nan 0.000 0.467 65 N N 0.988 119.657 118.700 -0.051 0.000 2.422 65 N HA 0.456 5.189 4.740 -0.012 0.000 0.266 65 N C 0.099 175.549 175.510 -0.102 0.000 1.007 65 N CA -0.028 52.985 53.050 -0.062 0.000 0.941 65 N CB 0.944 39.404 38.487 -0.045 0.000 1.115 65 N HN 0.857 nan 8.380 nan 0.000 0.492 66 D N 2.094 122.447 120.400 -0.078 0.000 2.469 66 D HA 0.188 4.821 4.640 -0.012 0.000 0.213 66 D C 1.028 177.319 176.300 -0.014 0.000 1.135 66 D CA 0.113 54.073 54.000 -0.066 0.000 0.834 66 D CB -0.386 40.402 40.800 -0.020 0.000 1.009 66 D HN 0.666 nan 8.370 nan 0.000 0.507 67 G N 2.100 110.888 108.800 -0.021 0.000 2.166 67 G HA2 -0.383 3.570 3.960 -0.012 0.000 0.260 67 G HA3 -0.383 3.570 3.960 -0.012 0.000 0.260 67 G C 0.797 175.694 174.900 -0.006 0.000 0.986 67 G CA 0.606 45.697 45.100 -0.015 0.000 0.683 67 G HN 0.688 nan 8.290 nan 0.000 0.527 68 R N -1.363 119.139 120.500 0.003 0.000 2.563 68 R HA 0.383 4.716 4.340 -0.012 0.000 0.443 68 R C -0.313 175.984 176.300 -0.004 0.000 0.956 68 R CA 0.266 56.369 56.100 0.005 0.000 1.141 68 R CB -0.041 30.273 30.300 0.022 0.000 1.553 68 R HN 0.144 nan 8.270 nan 0.000 0.577 69 T N 2.751 117.292 114.554 -0.021 0.000 3.250 69 T HA 0.346 4.689 4.350 -0.012 0.000 0.391 69 T C -2.623 172.031 174.700 -0.077 0.000 1.502 69 T CA -1.486 60.586 62.100 -0.047 0.000 1.320 69 T CB 1.439 70.276 68.868 -0.052 0.000 1.102 69 T HN 0.035 nan 8.240 nan 0.000 0.610 70 P HA 0.251 nan 4.420 nan 0.000 0.262 70 P C 1.176 178.413 177.300 -0.105 0.000 1.182 70 P CA 0.928 63.984 63.100 -0.073 0.000 0.761 70 P CB 0.319 31.985 31.700 -0.057 0.000 0.795 71 G N 1.767 110.503 108.800 -0.106 0.000 2.184 71 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.264 71 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.264 71 G C 0.477 175.259 174.900 -0.196 0.000 0.975 71 G CA 0.355 45.376 45.100 -0.132 0.000 0.642 71 G HN 0.846 nan 8.290 nan 0.000 0.536 72 S N -0.461 115.116 115.700 -0.204 0.000 2.608 72 S HA 0.742 5.205 4.470 -0.012 0.000 0.261 72 S C 0.624 175.088 174.600 -0.226 0.000 1.314 72 S CA 0.095 58.126 58.200 -0.283 0.000 0.992 72 S CB 1.277 64.338 63.200 -0.231 0.000 0.935 72 S HN 0.632 nan 8.310 nan 0.000 0.564 73 R N 0.514 120.857 120.500 -0.262 0.000 2.875 73 R HA 0.452 4.785 4.340 -0.012 0.000 0.251 73 R C -0.458 175.782 176.300 -0.100 0.000 1.123 73 R CA -0.704 55.308 56.100 -0.147 0.000 1.064 73 R CB 0.910 31.147 30.300 -0.105 0.000 1.205 73 R HN 0.880 nan 8.270 nan 0.000 0.503 74 N N 1.230 119.905 118.700 -0.041 0.000 2.711 74 N HA 0.135 4.868 4.740 -0.012 0.000 0.263 74 N C 0.171 175.712 175.510 0.052 0.000 1.667 74 N CA 0.004 53.059 53.050 0.008 0.000 0.785 74 N CB 0.587 39.073 38.487 -0.003 0.000 1.231 74 N HN 0.451 nan 8.380 nan 0.000 0.503 75 L N -0.184 121.088 121.223 0.081 0.000 2.217 75 L HA -0.028 4.305 4.340 -0.012 0.000 0.211 75 L C 1.746 178.750 176.870 0.223 0.000 1.107 75 L CA 0.909 55.831 54.840 0.136 0.000 0.783 75 L CB -0.089 42.021 42.059 0.085 0.000 0.919 75 L HN 0.564 nan 8.230 nan 0.000 0.442 76 c N 0.132 118.897 118.600 0.275 0.000 2.576 76 c HA 0.104 4.667 4.570 -0.012 0.000 0.267 76 c C 0.985 175.136 174.090 0.103 0.000 1.364 76 c CA -0.550 55.896 56.329 0.194 0.000 1.723 76 c CB -1.540 41.088 42.510 0.198 0.000 1.778 76 c HN 0.616 nan 8.230 nan 0.000 0.572 77 N N 1.188 119.938 118.700 0.084 0.000 2.727 77 N HA -0.157 4.576 4.740 -0.012 0.000 0.249 77 N C -0.569 174.956 175.510 0.026 0.000 1.048 77 N CA 1.570 54.647 53.050 0.044 0.000 0.714 77 N CB -1.116 37.394 38.487 0.038 0.000 0.959 77 N HN 0.688 nan 8.380 nan 0.000 0.544 78 I N -3.678 116.905 120.570 0.021 0.000 2.994 78 I HA 0.701 4.864 4.170 -0.012 0.000 0.306 78 I C -2.743 173.357 176.117 -0.028 0.000 1.195 78 I CA -2.414 58.885 61.300 -0.003 0.000 1.001 78 I CB 1.699 39.696 38.000 -0.004 0.000 1.244 78 I HN -0.268 nan 8.210 nan 0.000 0.437 79 P HA 0.228 nan 4.420 nan 0.000 0.275 79 P C 0.770 177.984 177.300 -0.143 0.000 1.227 79 P CA -0.021 63.029 63.100 -0.083 0.000 0.781 79 P CB 0.950 32.613 31.700 -0.063 0.000 0.906 80 c N 1.651 120.088 118.600 -0.271 0.000 2.411 80 c HA -0.129 4.434 4.570 -0.012 0.000 0.279 80 c C 2.905 176.753 174.090 -0.403 0.000 1.288 80 c CA 1.836 57.844 56.329 -0.534 0.000 1.764 80 c CB -1.821 39.932 42.510 -1.262 0.000 1.974 80 c HN 0.718 nan 8.230 nan 0.000 0.498 81 S N 1.667 117.229 115.700 -0.231 0.000 2.423 81 S HA -0.055 4.408 4.470 -0.012 0.000 0.231 81 S C 1.921 176.505 174.600 -0.026 0.000 1.014 81 S CA 1.195 59.355 58.200 -0.067 0.000 0.965 81 S CB -0.468 62.716 63.200 -0.027 0.000 0.785 81 S HN 0.629 nan 8.310 nan 0.000 0.495 82 A N 1.501 124.293 122.820 -0.047 0.000 2.024 82 A HA 0.083 4.396 4.320 -0.012 0.000 0.220 82 A C 1.914 179.494 177.584 -0.007 0.000 1.164 82 A CA 1.195 53.219 52.037 -0.022 0.000 0.643 82 A CB -0.642 18.342 19.000 -0.028 0.000 0.806 82 A HN 0.488 nan 8.150 nan 0.000 0.451 83 L N -0.754 120.467 121.223 -0.004 0.000 2.610 83 L HA 0.132 4.465 4.340 -0.012 0.000 0.232 83 L C 1.622 178.537 176.870 0.074 0.000 1.149 83 L CA 0.924 55.785 54.840 0.035 0.000 0.872 83 L CB -0.588 41.510 42.059 0.066 0.000 0.992 83 L HN 0.376 nan 8.230 nan 0.000 0.447 84 L N -2.225 119.045 121.223 0.078 0.000 2.640 84 L HA 0.176 4.509 4.340 -0.012 0.000 0.230 84 L C 1.281 178.197 176.870 0.076 0.000 1.123 84 L CA -0.113 54.786 54.840 0.098 0.000 0.900 84 L CB 0.135 42.267 42.059 0.121 0.000 1.146 84 L HN 0.103 nan 8.230 nan 0.000 0.484 85 S N 0.066 115.799 115.700 0.055 0.000 2.572 85 S HA -0.047 4.416 4.470 -0.012 0.000 0.267 85 S C 1.577 176.224 174.600 0.078 0.000 1.361 85 S CA 0.327 58.558 58.200 0.051 0.000 1.009 85 S CB 1.039 64.258 63.200 0.031 0.000 0.888 85 S HN 0.403 nan 8.310 nan 0.000 0.553 86 S N 1.338 117.083 115.700 0.076 0.000 2.428 86 S HA -0.019 4.444 4.470 -0.012 0.000 0.230 86 S C 0.472 175.163 174.600 0.153 0.000 1.014 86 S CA 0.403 58.670 58.200 0.113 0.000 0.957 86 S CB -0.341 62.882 63.200 0.038 0.000 0.784 86 S HN 0.788 nan 8.310 nan 0.000 0.499 87 D N 2.107 122.559 120.400 0.086 0.000 2.343 87 D HA 0.144 4.777 4.640 -0.012 0.000 0.255 87 D C 1.069 177.368 176.300 -0.001 0.000 1.187 87 D CA -0.497 53.541 54.000 0.064 0.000 0.875 87 D CB 0.787 41.612 40.800 0.041 0.000 1.136 87 D HN 0.489 nan 8.370 nan 0.000 0.469 88 I N 0.808 121.328 120.570 -0.085 0.000 3.684 88 I HA -0.006 4.157 4.170 -0.012 0.000 0.304 88 I C 1.221 177.137 176.117 -0.336 0.000 1.278 88 I CA -0.230 60.940 61.300 -0.217 0.000 1.272 88 I CB -0.121 37.684 38.000 -0.325 0.000 1.029 88 I HN 0.100 nan 8.210 nan 0.000 0.458 89 T N 2.147 116.504 114.554 -0.327 0.000 2.624 89 T HA -0.259 4.084 4.350 -0.012 0.000 0.268 89 T C 2.148 176.738 174.700 -0.182 0.000 1.041 89 T CA 2.307 64.234 62.100 -0.289 0.000 1.159 89 T CB -0.376 68.459 68.868 -0.055 0.000 0.863 89 T HN 0.637 nan 8.240 nan 0.000 0.434 90 A N 0.988 123.741 122.820 -0.112 0.000 1.933 90 A HA -0.078 4.235 4.320 -0.012 0.000 0.218 90 A C 2.641 180.170 177.584 -0.092 0.000 1.175 90 A CA 1.936 53.926 52.037 -0.077 0.000 0.628 90 A CB -0.854 18.120 19.000 -0.042 0.000 0.814 90 A HN 0.428 nan 8.150 nan 0.000 0.444 91 S N -0.522 115.112 115.700 -0.110 0.000 2.348 91 S HA -0.134 4.329 4.470 -0.012 0.000 0.221 91 S C 1.952 176.453 174.600 -0.165 0.000 1.033 91 S CA 1.478 59.615 58.200 -0.103 0.000 1.010 91 S CB -0.472 62.669 63.200 -0.098 0.000 0.891 91 S HN 0.351 nan 8.310 nan 0.000 0.442 92 V N 3.071 122.828 119.914 -0.262 0.000 2.287 92 V HA -0.208 3.905 4.120 -0.012 0.000 0.248 92 V C 2.162 178.073 176.094 -0.306 0.000 1.053 92 V CA 1.715 63.805 62.300 -0.350 0.000 1.027 92 V CB -0.852 30.715 31.823 -0.427 0.000 0.646 92 V HN 0.420 nan 8.190 nan 0.000 0.447 93 N N -0.597 117.970 118.700 -0.220 0.000 2.104 93 N HA -0.190 4.543 4.740 -0.012 0.000 0.190 93 N C 1.863 177.288 175.510 -0.143 0.000 1.024 93 N CA 1.829 54.777 53.050 -0.170 0.000 0.853 93 N CB -0.913 37.514 38.487 -0.100 0.000 1.008 93 N HN 0.567 nan 8.380 nan 0.000 0.424 94 c N 0.985 119.516 118.600 -0.114 0.000 2.440 94 c HA 0.143 4.706 4.570 -0.012 0.000 0.278 94 c C 2.767 176.751 174.090 -0.176 0.000 1.295 94 c CA 0.893 57.159 56.329 -0.105 0.000 1.738 94 c CB -1.246 41.233 42.510 -0.052 0.000 1.987 94 c HN 0.468 nan 8.230 nan 0.000 0.492 95 A N 0.347 123.095 122.820 -0.120 0.000 1.940 95 A HA -0.210 4.103 4.320 -0.012 0.000 0.219 95 A C 2.202 179.779 177.584 -0.012 0.000 1.176 95 A CA 1.914 53.969 52.037 0.029 0.000 0.631 95 A CB -0.584 18.420 19.000 0.006 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.137 120.141 120.400 -0.203 0.000 2.057 96 K HA -0.150 4.163 4.320 -0.012 0.000 0.207 96 K C 2.050 178.671 176.600 0.037 0.000 1.049 96 K CA 1.685 57.853 56.287 -0.199 0.000 0.931 96 K CB -0.164 32.037 32.500 -0.498 0.000 0.714 96 K HN 0.489 nan 8.250 nan 0.000 0.440 97 K N 0.609 120.979 120.400 -0.050 0.000 2.057 97 K HA -0.074 4.239 4.320 -0.012 0.000 0.206 97 K C 2.157 178.679 176.600 -0.129 0.000 1.050 97 K CA 1.174 57.452 56.287 -0.016 0.000 0.935 97 K CB -0.201 32.311 32.500 0.021 0.000 0.715 97 K HN 0.092 nan 8.250 nan 0.000 0.439 98 I N 0.900 121.190 120.570 -0.466 0.000 2.163 98 I HA -0.256 3.907 4.170 -0.012 0.000 0.243 98 I C 2.367 178.332 176.117 -0.253 0.000 1.085 98 I CA 0.998 61.857 61.300 -0.735 0.000 1.347 98 I CB -0.299 37.009 38.000 -1.153 0.000 1.044 98 I HN -0.040 nan 8.210 nan 0.000 0.408 99 V N -0.159 119.755 119.914 0.000 0.000 3.141 99 V HA -0.149 3.964 4.120 -0.012 0.000 0.265 99 V C 1.929 178.106 176.094 0.139 0.000 1.126 99 V CA 1.824 64.211 62.300 0.145 0.000 1.141 99 V CB -0.131 31.934 31.823 0.404 0.000 0.743 99 V HN 0.375 nan 8.190 nan 0.000 0.492 100 S N -0.614 115.163 115.700 0.128 0.000 2.575 100 S HA 0.038 4.501 4.470 -0.012 0.000 0.215 100 S C 1.207 175.854 174.600 0.079 0.000 0.966 100 S CA 0.336 58.605 58.200 0.115 0.000 0.911 100 S CB -0.001 63.282 63.200 0.138 0.000 0.780 100 S HN 0.623 nan 8.310 nan 0.000 0.514 101 D N 0.958 121.397 120.400 0.064 0.000 2.349 101 D HA 0.200 4.833 4.640 -0.012 0.000 0.224 101 D C 1.482 177.799 176.300 0.029 0.000 1.029 101 D CA 0.815 54.856 54.000 0.069 0.000 0.879 101 D CB -0.067 40.811 40.800 0.129 0.000 0.906 101 D HN 0.455 nan 8.370 nan 0.000 0.528 102 G N 0.191 109.009 108.800 0.030 0.000 2.352 102 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.204 102 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.204 102 G C 1.004 175.920 174.900 0.027 0.000 1.004 102 G CA -0.060 45.053 45.100 0.022 0.000 0.648 102 G HN 0.267 nan 8.290 nan 0.000 0.491 103 N N 1.743 120.453 118.700 0.016 0.000 2.203 103 N HA 0.391 5.124 4.740 -0.012 0.000 0.207 103 N C 1.565 177.101 175.510 0.043 0.000 1.130 103 N CA 1.461 54.527 53.050 0.026 0.000 0.861 103 N CB 0.757 39.244 38.487 0.001 0.000 1.005 103 N HN 1.371 nan 8.380 nan 0.000 0.507 104 G N 1.955 110.785 108.800 0.049 0.000 2.582 104 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.288 104 G HA3 -0.358 3.595 3.960 -0.012 0.000 0.288 104 G C 0.800 175.591 174.900 -0.183 0.000 1.247 104 G CA 0.391 45.523 45.100 0.053 0.000 0.972 104 G HN 0.250 nan 8.290 nan 0.000 0.557 105 M N 1.585 120.828 119.600 -0.595 0.000 2.659 105 M HA 0.029 4.502 4.480 -0.012 0.000 0.243 105 M C 2.108 178.238 176.300 -0.284 0.000 1.111 105 M CA 0.509 55.277 55.300 -0.887 0.000 1.070 105 M CB -0.369 30.777 32.600 -2.424 0.000 1.525 105 M HN 0.491 nan 8.290 nan 0.000 0.517 106 N N 1.182 119.904 118.700 0.037 0.000 2.348 106 N HA -0.126 4.607 4.740 -0.012 0.000 0.185 106 N C 1.649 177.244 175.510 0.140 0.000 1.019 106 N CA 1.342 54.561 53.050 0.282 0.000 0.880 106 N CB -0.126 38.500 38.487 0.232 0.000 0.965 106 N HN 0.365 nan 8.380 nan 0.000 0.437 107 A N 0.532 123.330 122.820 -0.038 0.000 2.024 107 A HA -0.127 4.186 4.320 -0.012 0.000 0.220 107 A C 0.689 178.116 177.584 -0.261 0.000 1.164 107 A CA 0.652 52.551 52.037 -0.230 0.000 0.643 107 A CB -0.285 18.405 19.000 -0.516 0.000 0.806 107 A HN 0.304 nan 8.150 nan 0.000 0.451 108 W N -0.278 121.021 121.300 -0.002 0.000 2.308 108 W HA 0.358 5.011 4.660 -0.011 0.000 0.311 108 W C 1.087 177.688 176.519 0.136 0.000 1.088 108 W CA -0.754 56.621 57.345 0.050 0.000 1.309 108 W CB 1.093 30.554 29.460 0.002 0.000 1.229 108 W HN 0.033 nan 8.180 nan 0.000 0.427 109 V N 4.900 124.971 119.914 0.262 0.000 2.343 109 V HA -0.299 3.814 4.120 -0.012 0.000 0.247 109 V C 2.067 178.263 176.094 0.171 0.000 1.051 109 V CA 2.952 65.362 62.300 0.183 0.000 1.036 109 V CB -0.354 31.536 31.823 0.113 0.000 0.654 109 V HN 0.622 nan 8.190 nan 0.000 0.451 110 A N -1.488 121.448 122.820 0.194 0.000 2.015 110 A HA -0.236 4.077 4.320 -0.012 0.000 0.219 110 A C 1.897 179.569 177.584 0.148 0.000 1.163 110 A CA 1.684 53.801 52.037 0.134 0.000 0.646 110 A CB -0.899 18.196 19.000 0.157 0.000 0.806 110 A HN 0.878 nan 8.150 nan 0.000 0.448 111 W N 0.498 121.833 121.300 0.058 0.000 2.407 111 W HA -0.093 4.559 4.660 -0.012 0.000 0.305 111 W C 2.305 178.831 176.519 0.012 0.000 1.196 111 W CA 1.613 58.960 57.345 0.002 0.000 1.311 111 W CB -0.200 29.220 29.460 -0.067 0.000 1.135 111 W HN 0.262 nan 8.180 nan 0.000 0.514 112 R N 0.335 120.917 120.500 0.137 0.000 2.103 112 R HA -0.211 4.122 4.340 -0.012 0.000 0.242 112 R C 1.742 177.907 176.300 -0.225 0.000 1.142 112 R CA 2.115 58.147 56.100 -0.113 0.000 0.960 112 R CB -0.535 29.846 30.300 0.134 0.000 0.858 112 R HN 0.173 nan 8.270 nan 0.000 0.439 113 N N -0.371 118.251 118.700 -0.130 0.000 2.415 113 N HA -0.008 4.725 4.740 -0.012 0.000 0.176 113 N C 0.935 176.323 175.510 -0.203 0.000 1.042 113 N CA 0.862 53.828 53.050 -0.141 0.000 0.902 113 N CB 0.338 38.772 38.487 -0.087 0.000 0.986 113 N HN 0.293 nan 8.380 nan 0.000 0.447 114 R N -1.659 118.695 120.500 -0.243 0.000 2.517 114 R HA 0.331 4.664 4.340 -0.012 0.000 0.265 114 R C 0.920 177.109 176.300 -0.185 0.000 0.921 114 R CA 0.044 55.962 56.100 -0.303 0.000 1.054 114 R CB 0.534 30.482 30.300 -0.586 0.000 1.340 114 R HN 0.113 nan 8.270 nan 0.000 0.551 115 c N 0.503 118.944 118.600 -0.265 0.000 2.426 115 c HA 0.197 4.760 4.570 -0.012 0.000 0.436 115 c C 0.983 174.799 174.090 -0.456 0.000 1.380 115 c CA -0.455 55.729 56.329 -0.242 0.000 2.446 115 c CB 0.098 42.497 42.510 -0.186 0.000 2.794 115 c HN 0.253 nan 8.230 nan 0.000 0.559 116 K N 1.332 121.132 120.400 -0.999 0.000 2.473 116 K HA 0.251 4.564 4.320 -0.012 0.000 0.277 116 K C 1.165 177.541 176.600 -0.372 0.000 1.052 116 K CA 1.297 57.030 56.287 -0.923 0.000 1.114 116 K CB -0.269 31.512 32.500 -1.198 0.000 0.869 116 K HN 0.713 nan 8.250 nan 0.000 0.481 117 G N 2.501 111.187 108.800 -0.190 0.000 2.179 117 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.260 117 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.260 117 G C 0.222 175.095 174.900 -0.046 0.000 0.977 117 G CA 0.745 45.792 45.100 -0.087 0.000 0.641 117 G HN 0.838 nan 8.290 nan 0.000 0.533 118 T N -2.303 112.230 114.554 -0.036 0.000 2.897 118 T HA 0.538 4.881 4.350 -0.012 0.000 0.278 118 T C -0.039 174.702 174.700 0.068 0.000 0.981 118 T CA 0.222 62.335 62.100 0.022 0.000 0.973 118 T CB 1.917 70.818 68.868 0.056 0.000 1.092 118 T HN 0.050 nan 8.240 nan 0.000 0.543 119 D N 1.126 121.570 120.400 0.074 0.000 2.551 119 D HA 0.134 4.767 4.640 -0.012 0.000 0.223 119 D C 1.565 177.948 176.300 0.137 0.000 1.144 119 D CA -0.481 53.564 54.000 0.075 0.000 1.025 119 D CB -0.355 40.463 40.800 0.030 0.000 1.085 119 D HN 0.502 nan 8.370 nan 0.000 0.506 120 V N 1.242 121.279 119.914 0.205 0.000 2.913 120 V HA -0.169 3.944 4.120 -0.012 0.000 0.260 120 V C 2.028 178.317 176.094 0.324 0.000 1.098 120 V CA 1.139 63.656 62.300 0.362 0.000 1.121 120 V CB -0.834 31.172 31.823 0.305 0.000 0.714 120 V HN 0.394 nan 8.190 nan 0.000 0.487 121 Q N 0.710 120.617 119.800 0.179 0.000 2.291 121 Q HA -0.059 4.274 4.340 -0.012 0.000 0.206 121 Q C 2.236 178.288 176.000 0.087 0.000 0.976 121 Q CA 1.439 57.322 55.803 0.133 0.000 0.875 121 Q CB -0.390 28.399 28.738 0.085 0.000 0.927 121 Q HN 0.768 nan 8.270 nan 0.000 0.450 122 A N -0.316 122.509 122.820 0.008 0.000 2.032 122 A HA -0.194 4.119 4.320 -0.012 0.000 0.221 122 A C 1.279 178.746 177.584 -0.194 0.000 1.165 122 A CA 1.202 53.148 52.037 -0.152 0.000 0.645 122 A CB -0.952 17.864 19.000 -0.306 0.000 0.807 122 A HN 0.667 nan 8.150 nan 0.000 0.453 123 W N -0.154 121.184 121.300 0.062 0.000 2.678 123 W HA 0.131 4.783 4.660 -0.014 0.000 0.256 123 W C 1.589 178.140 176.519 0.053 0.000 1.280 123 W CA 0.713 58.099 57.345 0.069 0.000 1.345 123 W CB -0.083 29.428 29.460 0.085 0.000 1.118 123 W HN 0.500 nan 8.180 nan 0.000 0.629 124 I N -0.675 120.020 120.570 0.209 0.000 4.025 124 I HA 0.293 4.456 4.170 -0.012 0.000 0.336 124 I C 1.118 177.279 176.117 0.072 0.000 1.390 124 I CA -0.602 60.778 61.300 0.134 0.000 1.099 124 I CB -0.499 37.577 38.000 0.126 0.000 1.049 124 I HN -0.244 nan 8.210 nan 0.000 0.394 125 R N 1.758 122.283 120.500 0.043 0.000 2.537 125 R HA 0.378 4.711 4.340 -0.012 0.000 0.280 125 R C 0.899 177.205 176.300 0.011 0.000 1.058 125 R CA 0.750 56.857 56.100 0.012 0.000 1.057 125 R CB 0.443 30.731 30.300 -0.021 0.000 0.973 125 R HN 0.396 nan 8.270 nan 0.000 0.438 126 G N 1.900 110.706 108.800 0.010 0.000 2.234 126 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.260 126 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.260 126 G C 0.092 175.000 174.900 0.014 0.000 0.987 126 G CA 0.253 45.358 45.100 0.008 0.000 0.625 126 G HN 0.747 nan 8.290 nan 0.000 0.532 127 c N 0.694 119.307 118.600 0.021 0.000 2.601 127 c HA 0.601 5.164 4.570 -0.012 0.000 0.409 127 c C 1.196 175.297 174.090 0.019 0.000 1.293 127 c CA -0.545 55.797 56.329 0.022 0.000 2.101 127 c CB 0.798 43.326 42.510 0.031 0.000 2.639 127 c HN 0.596 nan 8.230 nan 0.000 0.592 128 R N 2.730 123.239 120.500 0.014 0.000 2.248 128 R HA 0.569 4.902 4.340 -0.012 0.000 0.337 128 R C -0.857 175.451 176.300 0.013 0.000 1.106 128 R CA 0.091 56.199 56.100 0.012 0.000 0.959 128 R CB -0.220 30.085 30.300 0.008 0.000 1.075 128 R HN 0.734 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502