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 1ykx_1_X 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 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 2 V N 5.140 125.030 119.914 -0.040 0.000 2.311 2 V HA 0.395 4.508 4.120 -0.012 0.000 0.275 2 V C -0.217 175.881 176.094 0.007 0.000 1.022 2 V CA -0.551 61.789 62.300 0.067 0.000 0.830 2 V CB 0.197 32.066 31.823 0.076 0.000 1.012 2 V HN 0.557 nan 8.190 nan 0.000 0.452 3 F N 2.630 122.595 119.950 0.026 0.000 2.450 3 F HA 0.523 5.052 4.527 0.002 0.000 0.339 3 F C 1.347 177.052 175.800 -0.159 0.000 1.146 3 F CA 0.674 58.620 58.000 -0.091 0.000 1.267 3 F CB 0.785 39.672 39.000 -0.188 0.000 1.178 3 F HN 0.540 nan 8.300 nan 0.000 0.585 4 G N 1.769 110.579 108.800 0.017 0.000 2.476 4 G HA2 0.242 4.195 3.960 -0.012 0.000 0.286 4 G HA3 0.242 4.195 3.960 -0.012 0.000 0.286 4 G C 0.676 175.426 174.900 -0.249 0.000 1.177 4 G CA -0.615 44.454 45.100 -0.051 0.000 0.870 4 G HN 0.770 nan 8.290 nan 0.000 0.528 5 R N -0.006 120.356 120.500 -0.231 0.000 2.082 5 R HA -0.141 4.192 4.340 -0.012 0.000 0.234 5 R C 2.372 178.570 176.300 -0.170 0.000 1.136 5 R CA 2.292 58.216 56.100 -0.294 0.000 0.935 5 R CB -0.692 29.657 30.300 0.082 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.590 119.158 118.600 -0.053 0.000 2.435 6 c HA -0.030 4.533 4.570 -0.012 0.000 0.279 6 c C 2.543 176.620 174.090 -0.022 0.000 1.321 6 c CA 0.797 57.114 56.329 -0.020 0.000 1.752 6 c CB -0.807 41.707 42.510 0.006 0.000 1.959 6 c HN 0.670 nan 8.230 nan 0.000 0.500 7 E N 0.696 120.892 120.200 -0.006 0.000 2.085 7 E HA -0.250 4.093 4.350 -0.012 0.000 0.194 7 E C 2.035 178.685 176.600 0.083 0.000 0.994 7 E CA 1.189 57.633 56.400 0.072 0.000 0.801 7 E CB -0.185 29.589 29.700 0.123 0.000 0.743 7 E HN 0.520 nan 8.360 nan 0.000 0.453 8 L N 0.740 121.929 121.223 -0.056 0.000 2.056 8 L HA -0.002 4.331 4.340 -0.012 0.000 0.207 8 L C 2.283 179.005 176.870 -0.246 0.000 1.078 8 L CA 2.021 56.646 54.840 -0.359 0.000 0.749 8 L CB -0.680 41.016 42.059 -0.604 0.000 0.901 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.268 122.465 122.820 -0.145 0.000 1.908 9 A HA -0.167 4.146 4.320 -0.012 0.000 0.218 9 A C 2.462 180.020 177.584 -0.044 0.000 1.181 9 A CA 2.014 54.013 52.037 -0.063 0.000 0.627 9 A CB -1.234 17.765 19.000 -0.002 0.000 0.818 9 A HN 0.576 nan 8.150 nan 0.000 0.445 10 A N -0.285 122.519 122.820 -0.026 0.000 1.902 10 A HA 0.168 4.480 4.320 -0.012 0.000 0.217 10 A C 2.516 180.101 177.584 0.000 0.000 1.181 10 A CA 2.137 54.172 52.037 -0.002 0.000 0.623 10 A CB -1.021 17.989 19.000 0.016 0.000 0.818 10 A HN 1.075 nan 8.150 nan 0.000 0.443 11 A N -0.469 122.343 122.820 -0.014 0.000 1.902 11 A HA -0.118 4.195 4.320 -0.012 0.000 0.217 11 A C 2.272 179.856 177.584 0.001 0.000 1.181 11 A CA 1.827 53.872 52.037 0.013 0.000 0.623 11 A CB -0.552 18.404 19.000 -0.073 0.000 0.818 11 A HN 0.532 nan 8.150 nan 0.000 0.443 12 M N -0.881 118.637 119.600 -0.137 0.000 2.117 12 M HA -0.143 4.330 4.480 -0.012 0.000 0.262 12 M C 2.278 178.516 176.300 -0.104 0.000 1.065 12 M CA 1.983 57.174 55.300 -0.183 0.000 1.114 12 M CB -0.329 32.132 32.600 -0.232 0.000 1.361 12 M HN 0.479 nan 8.290 nan 0.000 0.408 13 K N 0.767 121.134 120.400 -0.055 0.000 2.026 13 K HA -0.202 4.110 4.320 -0.012 0.000 0.208 13 K C 2.133 178.716 176.600 -0.029 0.000 1.048 13 K CA 1.486 57.754 56.287 -0.031 0.000 0.929 13 K CB -0.131 32.366 32.500 -0.006 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.439 14 R N -0.355 120.137 120.500 -0.012 0.000 2.152 14 R HA -0.143 4.190 4.340 -0.012 0.000 0.232 14 R C 0.941 177.150 176.300 -0.151 0.000 1.117 14 R CA 1.664 57.728 56.100 -0.061 0.000 0.981 14 R CB -0.126 30.146 30.300 -0.046 0.000 0.870 14 R HN 0.363 nan 8.270 nan 0.000 0.451 15 H N -1.446 117.544 119.070 -0.133 0.000 2.526 15 H HA 0.245 4.793 4.556 -0.013 0.000 0.274 15 H C 0.791 175.999 175.328 -0.200 0.000 0.999 15 H CA 0.729 56.678 56.048 -0.166 0.000 1.157 15 H CB 0.989 30.627 29.762 -0.207 0.000 1.407 15 H HN 0.508 nan 8.280 nan 0.000 0.568 16 G N 0.390 109.138 108.800 -0.087 0.000 2.136 16 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.242 16 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.242 16 G C 0.971 175.788 174.900 -0.138 0.000 0.989 16 G CA 0.441 45.489 45.100 -0.085 0.000 0.682 16 G HN 0.449 nan 8.290 nan 0.000 0.522 17 L N -0.078 120.988 121.223 -0.262 0.000 2.341 17 L HA 0.149 4.482 4.340 -0.012 0.000 0.214 17 L C 1.368 178.159 176.870 -0.133 0.000 1.115 17 L CA 0.517 55.074 54.840 -0.472 0.000 0.820 17 L CB -0.044 41.446 42.059 -0.950 0.000 0.944 17 L HN 0.305 nan 8.230 nan 0.000 0.452 18 D N 1.086 121.487 120.400 0.001 0.000 2.412 18 D HA -0.042 4.591 4.640 -0.012 0.000 0.257 18 D C 0.503 176.913 176.300 0.183 0.000 1.217 18 D CA 0.591 54.671 54.000 0.133 0.000 0.897 18 D CB -0.053 40.799 40.800 0.086 0.000 1.132 18 D HN 0.182 nan 8.370 nan 0.000 0.493 19 N N 1.651 120.510 118.700 0.265 0.000 2.878 19 N HA -0.318 4.415 4.740 -0.012 0.000 0.247 19 N C -0.789 174.861 175.510 0.234 0.000 1.021 19 N CA 0.072 53.249 53.050 0.211 0.000 0.873 19 N CB -1.362 37.194 38.487 0.114 0.000 1.128 19 N HN 0.488 nan 8.380 nan 0.000 0.571 20 Y N 2.402 122.835 120.300 0.222 0.000 2.569 20 Y HA 0.021 4.564 4.550 -0.011 0.000 0.332 20 Y C 1.088 177.175 175.900 0.311 0.000 1.120 20 Y CA 0.462 58.674 58.100 0.186 0.000 1.416 20 Y CB 0.317 38.820 38.460 0.072 0.000 1.210 20 Y HN 0.018 nan 8.280 nan 0.000 0.528 21 R N 3.894 124.221 120.500 -0.288 0.000 3.770 21 R HA -0.206 4.127 4.340 -0.012 0.000 0.305 21 R C 1.017 177.306 176.300 -0.017 0.000 1.184 21 R CA 0.987 57.018 56.100 -0.116 0.000 0.823 21 R CB -2.156 28.180 30.300 0.061 0.000 1.285 21 R HN 1.455 nan 8.270 nan 0.000 0.499 22 G N -1.545 107.231 108.800 -0.039 0.000 2.176 22 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.253 22 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.253 22 G C -0.209 174.559 174.900 -0.221 0.000 0.979 22 G CA 0.447 45.456 45.100 -0.151 0.000 0.641 22 G HN 0.354 nan 8.290 nan 0.000 0.530 23 Y N 2.531 122.891 120.300 0.101 0.000 2.404 23 Y HA 0.520 5.063 4.550 -0.012 0.000 0.344 23 Y C 1.270 177.282 175.900 0.186 0.000 0.970 23 Y CA -0.249 57.884 58.100 0.055 0.000 1.180 23 Y CB 1.067 39.425 38.460 -0.170 0.000 1.138 23 Y HN 0.374 nan 8.280 nan 0.000 0.510 24 S N 2.852 118.688 115.700 0.226 0.000 2.576 24 S HA 0.013 4.475 4.470 -0.012 0.000 0.272 24 S C 1.333 176.118 174.600 0.309 0.000 1.352 24 S CA -0.680 57.656 58.200 0.227 0.000 1.021 24 S CB 0.686 63.981 63.200 0.157 0.000 0.887 24 S HN 0.891 nan 8.310 nan 0.000 0.542 25 L N 2.005 123.402 121.223 0.290 0.000 2.051 25 L HA -0.136 4.197 4.340 -0.012 0.000 0.214 25 L C 2.706 179.738 176.870 0.269 0.000 1.076 25 L CA 1.980 57.003 54.840 0.306 0.000 0.758 25 L CB -1.363 40.803 42.059 0.178 0.000 0.890 25 L HN 1.060 nan 8.230 nan 0.000 0.433 26 G N -0.622 108.314 108.800 0.227 0.000 2.475 26 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.220 26 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.220 26 G C 1.352 176.361 174.900 0.182 0.000 1.125 26 G CA 0.888 46.139 45.100 0.252 0.000 0.755 26 G HN 0.420 nan 8.290 nan 0.000 0.565 27 N N 0.154 118.934 118.700 0.134 0.000 2.120 27 N HA -0.110 4.623 4.740 -0.012 0.000 0.188 27 N C 1.998 177.386 175.510 -0.205 0.000 1.024 27 N CA 1.278 54.351 53.050 0.038 0.000 0.852 27 N CB -0.292 38.166 38.487 -0.048 0.000 1.003 27 N HN 0.602 nan 8.380 nan 0.000 0.424 28 W N 1.105 122.341 121.300 -0.106 0.000 2.388 28 W HA -0.012 4.641 4.660 -0.012 0.000 0.294 28 W C 2.310 178.689 176.519 -0.232 0.000 1.212 28 W CA 0.018 57.210 57.345 -0.256 0.000 1.271 28 W CB -0.675 28.638 29.460 -0.244 0.000 1.126 28 W HN -0.189 nan 8.180 nan 0.000 0.535 29 V N -0.521 119.422 119.914 0.048 0.000 2.453 29 V HA -0.303 3.809 4.120 -0.012 0.000 0.247 29 V C 2.159 178.069 176.094 -0.306 0.000 1.048 29 V CA 1.676 63.969 62.300 -0.012 0.000 1.049 29 V CB -1.067 30.814 31.823 0.097 0.000 0.672 29 V HN 0.416 nan 8.190 nan 0.000 0.457 30 c N 0.470 118.727 118.600 -0.572 0.000 2.429 30 c HA -0.074 4.489 4.570 -0.012 0.000 0.277 30 c C 3.086 176.851 174.090 -0.541 0.000 1.262 30 c CA 0.888 56.572 56.329 -1.075 0.000 1.733 30 c CB -1.145 40.946 42.510 -0.699 0.000 2.010 30 c HN 0.573 nan 8.230 nan 0.000 0.483 31 A N 0.358 123.033 122.820 -0.241 0.000 1.902 31 A HA 0.103 4.416 4.320 -0.012 0.000 0.217 31 A C 2.473 179.927 177.584 -0.216 0.000 1.181 31 A CA 2.226 54.168 52.037 -0.158 0.000 0.623 31 A CB -1.155 17.637 19.000 -0.347 0.000 0.818 31 A HN 0.832 nan 8.150 nan 0.000 0.443 32 A N -0.005 122.682 122.820 -0.223 0.000 1.902 32 A HA -0.146 4.167 4.320 -0.012 0.000 0.217 32 A C 2.062 179.457 177.584 -0.314 0.000 1.181 32 A CA 2.381 54.337 52.037 -0.135 0.000 0.623 32 A CB -0.430 18.593 19.000 0.039 0.000 0.818 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 K N -0.231 119.757 120.400 -0.687 0.000 2.009 33 K HA -0.109 4.204 4.320 -0.012 0.000 0.210 33 K C 1.376 177.464 176.600 -0.853 0.000 1.049 33 K CA 2.090 57.574 56.287 -1.337 0.000 0.929 33 K CB -0.728 30.747 32.500 -1.709 0.000 0.714 33 K HN 0.462 nan 8.250 nan 0.000 0.440 34 F N 0.501 120.230 119.950 -0.367 0.000 2.615 34 F HA 0.077 4.598 4.527 -0.010 0.000 0.297 34 F C 2.126 177.855 175.800 -0.118 0.000 1.124 34 F CA 0.137 58.016 58.000 -0.202 0.000 1.451 34 F CB 0.210 39.119 39.000 -0.151 0.000 1.103 34 F HN 0.068 nan 8.300 nan 0.000 0.569 35 E N -0.120 120.095 120.200 0.025 0.000 2.086 35 E HA -0.060 4.283 4.350 -0.012 0.000 0.190 35 E C 1.889 178.506 176.600 0.028 0.000 0.975 35 E CA 1.486 57.924 56.400 0.063 0.000 0.813 35 E CB -0.076 29.675 29.700 0.085 0.000 0.768 35 E HN 0.361 nan 8.360 nan 0.000 0.457 36 S N -0.794 114.887 115.700 -0.032 0.000 2.787 36 S HA 0.098 4.561 4.470 -0.012 0.000 0.255 36 S C 0.417 174.985 174.600 -0.053 0.000 1.051 36 S CA 0.194 58.388 58.200 -0.010 0.000 1.124 36 S CB 0.185 63.408 63.200 0.038 0.000 1.104 36 S HN 0.095 nan 8.310 nan 0.000 0.623 37 N N 1.177 119.755 118.700 -0.203 0.000 2.735 37 N HA -0.224 4.509 4.740 -0.012 0.000 0.248 37 N C -0.437 174.982 175.510 -0.153 0.000 1.083 37 N CA 0.869 53.733 53.050 -0.310 0.000 0.703 37 N CB -2.402 36.013 38.487 -0.121 0.000 1.005 37 N HN 0.550 nan 8.380 nan 0.000 0.550 38 F N -3.837 116.102 119.950 -0.018 0.000 3.034 38 F HA -0.272 4.248 4.527 -0.012 0.000 0.286 38 F C 0.766 176.636 175.800 0.117 0.000 0.804 38 F CA 0.778 58.802 58.000 0.040 0.000 1.161 38 F CB -2.096 36.951 39.000 0.078 0.000 1.317 38 F HN 0.447 nan 8.300 nan 0.000 0.453 39 N N 0.825 119.658 118.700 0.223 0.000 2.437 39 N HA 0.281 5.014 4.740 -0.012 0.000 0.259 39 N C 1.193 176.800 175.510 0.162 0.000 0.983 39 N CA 0.584 53.739 53.050 0.175 0.000 0.937 39 N CB 1.241 39.791 38.487 0.106 0.000 1.122 39 N HN 0.206 nan 8.380 nan 0.000 0.499 40 T N 0.717 115.384 114.554 0.188 0.000 2.962 40 T HA -0.116 4.227 4.350 -0.012 0.000 0.270 40 T C 0.957 175.731 174.700 0.123 0.000 1.088 40 T CA 1.185 63.383 62.100 0.162 0.000 1.127 40 T CB -0.060 68.919 68.868 0.185 0.000 0.883 40 T HN 0.576 nan 8.240 nan 0.000 0.493 41 Q N 0.810 120.673 119.800 0.104 0.000 2.320 41 Q HA 0.467 4.800 4.340 -0.012 0.000 0.201 41 Q C 0.751 176.798 176.000 0.080 0.000 0.910 41 Q CA -0.242 55.616 55.803 0.091 0.000 0.946 41 Q CB 0.186 28.966 28.738 0.070 0.000 1.062 41 Q HN 0.688 nan 8.270 nan 0.000 0.503 42 A N 1.848 124.713 122.820 0.075 0.000 2.511 42 A HA 0.283 4.596 4.320 -0.012 0.000 0.242 42 A C 0.406 178.000 177.584 0.016 0.000 1.069 42 A CA 0.296 52.360 52.037 0.046 0.000 0.763 42 A CB 0.127 19.155 19.000 0.047 0.000 1.001 42 A HN 0.229 nan 8.150 nan 0.000 0.498 43 T N 0.428 114.960 114.554 -0.037 0.000 2.909 43 T HA 0.702 5.045 4.350 -0.012 0.000 0.299 43 T C -1.016 173.607 174.700 -0.128 0.000 1.073 43 T CA -1.067 60.940 62.100 -0.155 0.000 0.999 43 T CB 1.566 70.318 68.868 -0.194 0.000 1.098 43 T HN 0.575 nan 8.240 nan 0.000 0.477 44 N N 1.020 119.615 118.700 -0.174 0.000 2.425 44 N HA 0.377 5.110 4.740 -0.012 0.000 0.289 44 N C -1.332 174.110 175.510 -0.113 0.000 1.074 44 N CA -0.726 52.264 53.050 -0.100 0.000 0.905 44 N CB 2.921 41.381 38.487 -0.045 0.000 1.586 44 N HN 0.572 nan 8.380 nan 0.000 0.490 45 R N 1.163 121.618 120.500 -0.076 0.000 2.410 45 R HA 0.348 4.680 4.340 -0.012 0.000 0.288 45 R C -0.433 175.852 176.300 -0.025 0.000 1.051 45 R CA -0.080 55.986 56.100 -0.055 0.000 1.021 45 R CB 0.332 30.609 30.300 -0.038 0.000 1.032 45 R HN 0.565 nan 8.270 nan 0.000 0.481 46 N N -0.368 118.325 118.700 -0.012 0.000 2.477 46 N HA 0.160 4.893 4.740 -0.012 0.000 0.284 46 N C 0.539 176.050 175.510 0.003 0.000 1.182 46 N CA -0.223 52.830 53.050 0.004 0.000 0.949 46 N CB 1.443 39.942 38.487 0.020 0.000 1.204 46 N HN 0.729 nan 8.380 nan 0.000 0.526 47 T N -2.522 112.036 114.554 0.007 0.000 2.833 47 T HA -0.213 4.130 4.350 -0.012 0.000 0.269 47 T C 1.168 175.868 174.700 0.000 0.000 1.054 47 T CA 1.376 63.478 62.100 0.004 0.000 1.135 47 T CB -0.346 68.526 68.868 0.007 0.000 0.869 47 T HN 0.698 nan 8.240 nan 0.000 0.466 48 D N 1.403 121.804 120.400 0.001 0.000 2.378 48 D HA 0.150 4.783 4.640 -0.012 0.000 0.227 48 D C 1.698 177.986 176.300 -0.020 0.000 1.012 48 D CA 0.814 54.808 54.000 -0.010 0.000 0.905 48 D CB -0.765 40.029 40.800 -0.010 0.000 0.895 48 D HN 0.683 nan 8.370 nan 0.000 0.532 49 G N 0.118 108.911 108.800 -0.012 0.000 2.213 49 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.236 49 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.236 49 G C 0.445 175.341 174.900 -0.007 0.000 0.991 49 G CA 0.412 45.504 45.100 -0.013 0.000 0.629 49 G HN 0.801 nan 8.290 nan 0.000 0.517 50 S N -0.306 115.390 115.700 -0.006 0.000 2.645 50 S HA 0.760 5.223 4.470 -0.012 0.000 0.266 50 S C -0.009 174.607 174.600 0.027 0.000 1.258 50 S CA 0.676 58.886 58.200 0.016 0.000 0.990 50 S CB 2.040 65.245 63.200 0.009 0.000 0.967 50 S HN 0.710 nan 8.310 nan 0.000 0.556 51 T N 1.218 115.812 114.554 0.066 0.000 2.900 51 T HA 0.479 4.822 4.350 -0.012 0.000 0.295 51 T C -1.619 173.036 174.700 -0.075 0.000 1.044 51 T CA -0.736 61.320 62.100 -0.073 0.000 0.995 51 T CB 1.437 70.178 68.868 -0.210 0.000 1.072 51 T HN 0.629 nan 8.240 nan 0.000 0.473 52 D N 1.469 121.751 120.400 -0.196 0.000 2.168 52 D HA 0.430 5.063 4.640 -0.012 0.000 0.246 52 D C -0.934 175.225 176.300 -0.234 0.000 1.050 52 D CA -0.033 53.940 54.000 -0.046 0.000 0.857 52 D CB 1.261 42.076 40.800 0.024 0.000 1.169 52 D HN 0.442 nan 8.370 nan 0.000 0.453 53 Y N 0.105 120.465 120.300 0.100 0.000 2.425 53 Y HA 0.505 5.047 4.550 -0.014 0.000 0.344 53 Y C 1.112 177.064 175.900 0.088 0.000 0.969 53 Y CA -0.489 57.663 58.100 0.086 0.000 1.052 53 Y CB 2.258 40.765 38.460 0.079 0.000 1.215 53 Y HN 0.643 nan 8.280 nan 0.000 0.451 54 G N 1.656 110.590 108.800 0.222 0.000 2.741 54 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.222 54 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.222 54 G C 0.440 175.412 174.900 0.120 0.000 1.364 54 G CA -0.026 45.169 45.100 0.158 0.000 0.866 54 G HN 0.787 nan 8.290 nan 0.000 0.555 55 I N -0.193 120.433 120.570 0.093 0.000 2.248 55 I HA -0.053 4.110 4.170 -0.012 0.000 0.248 55 I C 2.138 178.283 176.117 0.047 0.000 1.107 55 I CA 2.089 63.426 61.300 0.063 0.000 1.373 55 I CB -0.145 37.856 38.000 0.002 0.000 1.055 55 I HN 0.414 nan 8.210 nan 0.000 0.418 56 L N 0.360 121.630 121.223 0.079 0.000 2.769 56 L HA 0.216 4.549 4.340 -0.012 0.000 0.240 56 L C 0.094 177.164 176.870 0.333 0.000 1.163 56 L CA -0.161 54.759 54.840 0.134 0.000 0.962 56 L CB -0.032 42.090 42.059 0.105 0.000 1.258 56 L HN 0.162 nan 8.230 nan 0.000 0.513 57 Q N 1.180 121.118 119.800 0.230 0.000 2.431 57 Q HA -0.189 4.143 4.340 -0.012 0.000 0.344 57 Q C -0.157 175.992 176.000 0.248 0.000 1.384 57 Q CA 0.991 56.925 55.803 0.219 0.000 0.984 57 Q CB -1.589 27.263 28.738 0.190 0.000 1.204 57 Q HN 0.510 nan 8.270 nan 0.000 0.392 58 I N 1.162 121.886 120.570 0.258 0.000 2.496 58 I HA 0.051 4.213 4.170 -0.012 0.000 0.285 58 I C 1.298 177.610 176.117 0.324 0.000 1.080 58 I CA -0.016 61.417 61.300 0.221 0.000 1.404 58 I CB 0.527 38.633 38.000 0.176 0.000 1.403 58 I HN 0.175 nan 8.210 nan 0.000 0.539 59 N N 4.015 122.934 118.700 0.365 0.000 2.520 59 N HA -0.000 4.732 4.740 -0.012 0.000 0.273 59 N C 0.975 176.720 175.510 0.392 0.000 1.155 59 N CA -0.039 53.237 53.050 0.377 0.000 0.967 59 N CB 1.288 39.985 38.487 0.351 0.000 1.092 59 N HN 0.701 nan 8.380 nan 0.000 0.457 60 S N 3.069 118.948 115.700 0.298 0.000 2.561 60 S HA -0.070 4.392 4.470 -0.012 0.000 0.225 60 S C 1.669 176.275 174.600 0.009 0.000 0.977 60 S CA 0.163 58.474 58.200 0.185 0.000 0.926 60 S CB 0.088 63.428 63.200 0.233 0.000 0.769 60 S HN 0.636 nan 8.310 nan 0.000 0.533 61 R N 0.579 121.045 120.500 -0.057 0.000 2.115 61 R HA 0.029 4.362 4.340 -0.012 0.000 0.230 61 R C 0.851 176.732 176.300 -0.697 0.000 1.111 61 R CA 1.742 57.595 56.100 -0.412 0.000 0.976 61 R CB -0.438 29.566 30.300 -0.494 0.000 0.870 61 R HN 0.671 nan 8.270 nan 0.000 0.445 62 W N -3.670 117.442 121.300 -0.314 0.000 2.974 62 W HA 0.293 4.946 4.660 -0.013 0.000 0.250 62 W C 1.098 177.165 176.519 -0.753 0.000 1.074 62 W CA -0.703 56.241 57.345 -0.668 0.000 1.410 62 W CB -0.367 28.416 29.460 -1.129 0.000 0.846 62 W HN -0.024 nan 8.180 nan 0.000 0.680 63 W N 0.559 121.980 121.300 0.201 0.000 2.808 63 W HA 0.298 4.951 4.660 -0.012 0.000 0.266 63 W C 0.830 177.381 176.519 0.053 0.000 1.247 63 W CA 0.189 57.602 57.345 0.112 0.000 1.440 63 W CB -0.234 29.282 29.460 0.093 0.000 1.040 63 W HN -0.271 nan 8.180 nan 0.000 0.606 64 c N -0.751 117.963 118.600 0.190 0.000 3.171 64 c HA 0.663 5.226 4.570 -0.012 0.000 0.308 64 c C -0.695 173.391 174.090 -0.007 0.000 1.334 64 c CA -1.392 54.979 56.329 0.070 0.000 1.473 64 c CB 1.024 43.547 42.510 0.021 0.000 1.866 64 c HN 0.158 nan 8.230 nan 0.000 0.465 65 N N 0.826 119.499 118.700 -0.045 0.000 2.425 65 N HA 0.496 5.228 4.740 -0.012 0.000 0.268 65 N C 0.019 175.473 175.510 -0.093 0.000 0.991 65 N CA -0.089 52.927 53.050 -0.057 0.000 0.931 65 N CB 1.050 39.511 38.487 -0.042 0.000 1.130 65 N HN 0.850 nan 8.380 nan 0.000 0.493 66 D N 2.165 122.523 120.400 -0.070 0.000 2.469 66 D HA 0.191 4.824 4.640 -0.012 0.000 0.215 66 D C 1.066 177.360 176.300 -0.011 0.000 1.154 66 D CA 0.105 54.068 54.000 -0.063 0.000 0.832 66 D CB -0.385 40.411 40.800 -0.006 0.000 1.008 66 D HN 0.697 nan 8.370 nan 0.000 0.506 67 G N 2.172 110.961 108.800 -0.019 0.000 2.175 67 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.265 67 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.265 67 G C 0.859 175.757 174.900 -0.004 0.000 0.979 67 G CA 0.663 45.755 45.100 -0.013 0.000 0.663 67 G HN 0.673 nan 8.290 nan 0.000 0.533 68 R N -1.223 119.281 120.500 0.007 0.000 2.592 68 R HA 0.393 4.726 4.340 -0.012 0.000 0.439 68 R C -0.356 175.944 176.300 -0.000 0.000 0.995 68 R CA 0.253 56.358 56.100 0.008 0.000 1.141 68 R CB 0.021 30.337 30.300 0.026 0.000 1.495 68 R HN 0.145 nan 8.270 nan 0.000 0.579 69 T N 2.832 117.375 114.554 -0.017 0.000 3.155 69 T HA 0.335 4.678 4.350 -0.012 0.000 0.384 69 T C -2.633 172.021 174.700 -0.076 0.000 1.351 69 T CA -1.503 60.571 62.100 -0.043 0.000 1.198 69 T CB 1.489 70.331 68.868 -0.044 0.000 1.106 69 T HN 0.023 nan 8.240 nan 0.000 0.564 70 P HA 0.162 nan 4.420 nan 0.000 0.261 70 P C 1.062 178.295 177.300 -0.111 0.000 1.173 70 P CA 0.895 63.949 63.100 -0.076 0.000 0.760 70 P CB 0.236 31.900 31.700 -0.060 0.000 0.783 71 G N 2.056 110.791 108.800 -0.108 0.000 2.305 71 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.287 71 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.287 71 G C 0.246 175.020 174.900 -0.210 0.000 1.036 71 G CA 0.346 45.365 45.100 -0.135 0.000 0.887 71 G HN 0.764 nan 8.290 nan 0.000 0.505 72 S N -1.160 114.413 115.700 -0.211 0.000 2.681 72 S HA 0.896 5.358 4.470 -0.012 0.000 0.299 72 S C 0.235 174.694 174.600 -0.236 0.000 1.113 72 S CA -1.091 56.927 58.200 -0.303 0.000 1.013 72 S CB 2.385 65.427 63.200 -0.264 0.000 1.076 72 S HN 0.406 nan 8.310 nan 0.000 0.534 73 R N 0.941 121.276 120.500 -0.274 0.000 2.643 73 R HA 0.460 4.793 4.340 -0.012 0.000 0.272 73 R C -0.712 175.521 176.300 -0.112 0.000 0.995 73 R CA -0.687 55.319 56.100 -0.156 0.000 1.032 73 R CB 0.514 30.747 30.300 -0.111 0.000 1.126 73 R HN 0.802 nan 8.270 nan 0.000 0.505 74 N N 2.127 120.793 118.700 -0.056 0.000 2.757 74 N HA 0.079 4.812 4.740 -0.012 0.000 0.296 74 N C 0.320 175.849 175.510 0.033 0.000 1.874 74 N CA -0.081 52.966 53.050 -0.005 0.000 0.885 74 N CB 0.222 38.705 38.487 -0.007 0.000 1.242 74 N HN 0.330 nan 8.380 nan 0.000 0.488 75 L N -0.081 121.160 121.223 0.029 0.000 2.127 75 L HA -0.086 4.247 4.340 -0.012 0.000 0.211 75 L C 1.861 178.853 176.870 0.203 0.000 1.089 75 L CA 1.249 56.145 54.840 0.093 0.000 0.757 75 L CB -0.565 41.496 42.059 0.002 0.000 0.899 75 L HN 0.507 nan 8.230 nan 0.000 0.434 76 c N -1.048 117.704 118.600 0.254 0.000 2.626 76 c HA 0.201 4.764 4.570 -0.012 0.000 0.266 76 c C 1.260 175.414 174.090 0.108 0.000 1.317 76 c CA -0.436 56.012 56.329 0.199 0.000 1.716 76 c CB -1.834 40.805 42.510 0.216 0.000 1.819 76 c HN 0.762 nan 8.230 nan 0.000 0.578 77 N N 0.400 119.151 118.700 0.084 0.000 2.688 77 N HA -0.221 4.511 4.740 -0.012 0.000 0.258 77 N C -1.045 174.484 175.510 0.033 0.000 1.016 77 N CA 0.568 53.646 53.050 0.046 0.000 0.747 77 N CB -0.985 37.526 38.487 0.040 0.000 0.895 77 N HN 0.541 nan 8.380 nan 0.000 0.543 78 I N -0.034 120.553 120.570 0.028 0.000 2.841 78 I HA 0.550 4.712 4.170 -0.012 0.000 0.298 78 I C -2.550 173.555 176.117 -0.020 0.000 1.304 78 I CA -2.089 59.216 61.300 0.008 0.000 1.019 78 I CB 2.111 40.121 38.000 0.017 0.000 1.282 78 I HN -0.058 nan 8.210 nan 0.000 0.432 79 P HA 0.236 nan 4.420 nan 0.000 0.275 79 P C 0.321 177.540 177.300 -0.136 0.000 1.227 79 P CA -0.272 62.781 63.100 -0.079 0.000 0.781 79 P CB 0.624 32.287 31.700 -0.061 0.000 0.906 80 c N 1.020 119.463 118.600 -0.262 0.000 2.411 80 c HA -0.148 4.414 4.570 -0.012 0.000 0.279 80 c C 2.694 176.543 174.090 -0.402 0.000 1.288 80 c CA 1.826 57.855 56.329 -0.501 0.000 1.764 80 c CB -1.807 39.979 42.510 -1.206 0.000 1.974 80 c HN 0.689 nan 8.230 nan 0.000 0.498 81 S N 1.910 117.457 115.700 -0.254 0.000 2.419 81 S HA -0.124 4.339 4.470 -0.012 0.000 0.235 81 S C 1.881 176.459 174.600 -0.035 0.000 1.019 81 S CA 1.354 59.499 58.200 -0.092 0.000 0.982 81 S CB -0.495 62.679 63.200 -0.043 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.550 124.342 122.820 -0.048 0.000 2.067 82 A HA 0.250 4.563 4.320 -0.012 0.000 0.219 82 A C 2.086 179.672 177.584 0.002 0.000 1.158 82 A CA 0.932 52.959 52.037 -0.016 0.000 0.661 82 A CB -0.684 18.305 19.000 -0.018 0.000 0.801 82 A HN 0.594 nan 8.150 nan 0.000 0.452 83 L N -0.841 120.385 121.223 0.004 0.000 2.599 83 L HA 0.101 4.434 4.340 -0.012 0.000 0.230 83 L C 1.351 178.272 176.870 0.085 0.000 1.141 83 L CA 0.156 55.024 54.840 0.046 0.000 0.877 83 L CB -0.137 41.968 42.059 0.078 0.000 1.009 83 L HN 0.345 nan 8.230 nan 0.000 0.447 84 L N -1.621 119.653 121.223 0.085 0.000 2.640 84 L HA 0.147 4.479 4.340 -0.012 0.000 0.230 84 L C 1.344 178.262 176.870 0.080 0.000 1.123 84 L CA -0.162 54.741 54.840 0.105 0.000 0.900 84 L CB 0.220 42.354 42.059 0.125 0.000 1.146 84 L HN 0.083 nan 8.230 nan 0.000 0.484 85 S N 0.047 115.783 115.700 0.060 0.000 2.576 85 S HA -0.021 4.442 4.470 -0.012 0.000 0.272 85 S C 1.563 176.208 174.600 0.075 0.000 1.352 85 S CA 0.209 58.441 58.200 0.053 0.000 1.021 85 S CB 1.051 64.272 63.200 0.036 0.000 0.887 85 S HN 0.398 nan 8.310 nan 0.000 0.542 86 S N 1.665 117.402 115.700 0.062 0.000 2.447 86 S HA -0.040 4.423 4.470 -0.012 0.000 0.233 86 S C 0.506 175.184 174.600 0.130 0.000 1.006 86 S CA 0.442 58.686 58.200 0.074 0.000 0.957 86 S CB -0.291 62.910 63.200 0.001 0.000 0.773 86 S HN 0.796 nan 8.310 nan 0.000 0.507 87 D N 2.020 122.471 120.400 0.084 0.000 2.316 87 D HA 0.165 4.798 4.640 -0.012 0.000 0.245 87 D C 1.116 177.428 176.300 0.020 0.000 1.171 87 D CA -0.495 53.549 54.000 0.073 0.000 0.856 87 D CB 0.911 41.742 40.800 0.051 0.000 1.090 87 D HN 0.472 nan 8.370 nan 0.000 0.476 88 I N 1.064 121.602 120.570 -0.055 0.000 3.564 88 I HA -0.052 4.110 4.170 -0.012 0.000 0.294 88 I C 1.302 177.242 176.117 -0.294 0.000 1.289 88 I CA -0.126 61.058 61.300 -0.193 0.000 1.325 88 I CB -0.206 37.587 38.000 -0.344 0.000 1.039 88 I HN 0.100 nan 8.210 nan 0.000 0.474 89 T N 2.129 116.540 114.554 -0.239 0.000 2.624 89 T HA -0.284 4.059 4.350 -0.012 0.000 0.268 89 T C 2.167 176.808 174.700 -0.099 0.000 1.041 89 T CA 2.323 64.340 62.100 -0.138 0.000 1.159 89 T CB -0.392 68.519 68.868 0.072 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 1.119 123.903 122.820 -0.060 0.000 1.908 90 A HA -0.124 4.188 4.320 -0.012 0.000 0.218 90 A C 2.646 180.196 177.584 -0.058 0.000 1.181 90 A CA 2.154 54.167 52.037 -0.040 0.000 0.627 90 A CB -0.928 18.062 19.000 -0.016 0.000 0.818 90 A HN 0.455 nan 8.150 nan 0.000 0.445 91 S N -0.683 114.971 115.700 -0.077 0.000 2.383 91 S HA -0.103 4.360 4.470 -0.012 0.000 0.227 91 S C 1.897 176.414 174.600 -0.138 0.000 1.026 91 S CA 1.329 59.485 58.200 -0.073 0.000 0.981 91 S CB -0.372 62.788 63.200 -0.067 0.000 0.818 91 S HN 0.345 nan 8.310 nan 0.000 0.472 92 V N 2.719 122.497 119.914 -0.227 0.000 2.307 92 V HA -0.200 3.913 4.120 -0.012 0.000 0.245 92 V C 1.908 177.836 176.094 -0.277 0.000 1.045 92 V CA 1.676 63.784 62.300 -0.320 0.000 1.024 92 V CB -0.882 30.709 31.823 -0.387 0.000 0.651 92 V HN 0.522 nan 8.190 nan 0.000 0.449 93 N N -0.878 117.714 118.700 -0.180 0.000 2.149 93 N HA -0.235 4.497 4.740 -0.012 0.000 0.188 93 N C 1.902 177.344 175.510 -0.112 0.000 1.019 93 N CA 1.570 54.537 53.050 -0.139 0.000 0.857 93 N CB -0.266 38.180 38.487 -0.068 0.000 0.997 93 N HN 0.520 nan 8.380 nan 0.000 0.426 94 c N 0.850 119.400 118.600 -0.084 0.000 2.457 94 c HA 0.144 4.707 4.570 -0.012 0.000 0.278 94 c C 2.895 176.908 174.090 -0.129 0.000 1.309 94 c CA 0.728 57.021 56.329 -0.060 0.000 1.735 94 c CB -1.096 41.407 42.510 -0.012 0.000 1.992 94 c HN 0.458 nan 8.230 nan 0.000 0.493 95 A N 0.316 123.078 122.820 -0.097 0.000 1.972 95 A HA -0.174 4.139 4.320 -0.012 0.000 0.219 95 A C 2.197 179.776 177.584 -0.009 0.000 1.169 95 A CA 1.728 53.788 52.037 0.037 0.000 0.635 95 A CB -0.554 18.447 19.000 0.001 0.000 0.810 95 A HN 0.759 nan 8.150 nan 0.000 0.446 96 K N -0.481 119.799 120.400 -0.201 0.000 2.097 96 K HA -0.159 4.154 4.320 -0.012 0.000 0.206 96 K C 2.154 178.791 176.600 0.060 0.000 1.049 96 K CA 1.649 57.810 56.287 -0.211 0.000 0.933 96 K CB -0.106 32.084 32.500 -0.517 0.000 0.717 96 K HN 0.521 nan 8.250 nan 0.000 0.442 97 K N 1.307 121.700 120.400 -0.012 0.000 2.103 97 K HA -0.047 4.265 4.320 -0.012 0.000 0.204 97 K C 1.899 178.469 176.600 -0.051 0.000 1.052 97 K CA 0.838 57.147 56.287 0.036 0.000 0.945 97 K CB 0.050 32.595 32.500 0.075 0.000 0.722 97 K HN 0.014 nan 8.250 nan 0.000 0.443 98 I N 0.278 120.655 120.570 -0.321 0.000 2.179 98 I HA -0.232 3.931 4.170 -0.012 0.000 0.242 98 I C 2.196 178.194 176.117 -0.199 0.000 1.088 98 I CA 0.882 61.807 61.300 -0.625 0.000 1.357 98 I CB -0.219 37.158 38.000 -1.038 0.000 1.051 98 I HN 0.045 nan 8.210 nan 0.000 0.409 99 V N -0.009 119.944 119.914 0.065 0.000 2.913 99 V HA -0.169 3.944 4.120 -0.012 0.000 0.260 99 V C 1.969 178.157 176.094 0.157 0.000 1.098 99 V CA 1.910 64.315 62.300 0.174 0.000 1.121 99 V CB -0.126 31.942 31.823 0.408 0.000 0.714 99 V HN 0.370 nan 8.190 nan 0.000 0.487 100 S N -0.583 115.210 115.700 0.154 0.000 2.556 100 S HA 0.014 4.477 4.470 -0.012 0.000 0.216 100 S C 1.371 176.026 174.600 0.090 0.000 0.970 100 S CA 0.429 58.707 58.200 0.130 0.000 0.912 100 S CB -0.007 63.285 63.200 0.154 0.000 0.790 100 S HN 0.668 nan 8.310 nan 0.000 0.504 101 D N 1.498 121.944 120.400 0.077 0.000 2.310 101 D HA 0.020 4.653 4.640 -0.012 0.000 0.212 101 D C 1.575 177.900 176.300 0.043 0.000 0.965 101 D CA 1.301 55.349 54.000 0.081 0.000 0.879 101 D CB -0.123 40.746 40.800 0.115 0.000 0.921 101 D HN 0.500 nan 8.370 nan 0.000 0.510 102 G N -0.366 108.457 108.800 0.039 0.000 2.428 102 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.199 102 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.199 102 G C 0.970 175.887 174.900 0.029 0.000 1.005 102 G CA 0.072 45.189 45.100 0.029 0.000 0.671 102 G HN 0.255 nan 8.290 nan 0.000 0.485 103 N N 1.862 120.571 118.700 0.015 0.000 2.230 103 N HA 0.370 5.103 4.740 -0.012 0.000 0.202 103 N C 1.561 177.090 175.510 0.032 0.000 1.119 103 N CA 1.406 54.468 53.050 0.020 0.000 0.851 103 N CB 0.775 39.256 38.487 -0.010 0.000 0.990 103 N HN 1.288 nan 8.380 nan 0.000 0.497 104 G N 1.895 110.718 108.800 0.039 0.000 2.574 104 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.282 104 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.282 104 G C 0.795 175.573 174.900 -0.204 0.000 1.257 104 G CA 0.293 45.408 45.100 0.024 0.000 0.956 104 G HN 0.253 nan 8.290 nan 0.000 0.560 105 M N 1.463 120.671 119.600 -0.655 0.000 2.659 105 M HA 0.023 4.495 4.480 -0.012 0.000 0.243 105 M C 1.987 178.138 176.300 -0.248 0.000 1.111 105 M CA 0.485 55.275 55.300 -0.851 0.000 1.070 105 M CB -0.379 30.774 32.600 -2.411 0.000 1.525 105 M HN 0.472 nan 8.290 nan 0.000 0.517 106 N N 0.984 119.685 118.700 0.003 0.000 2.519 106 N HA -0.069 4.664 4.740 -0.012 0.000 0.186 106 N C 1.590 177.172 175.510 0.120 0.000 1.062 106 N CA 0.975 54.177 53.050 0.254 0.000 0.910 106 N CB 0.015 38.628 38.487 0.211 0.000 0.958 106 N HN 0.355 nan 8.380 nan 0.000 0.445 107 A N 0.158 122.950 122.820 -0.047 0.000 2.070 107 A HA -0.099 4.213 4.320 -0.012 0.000 0.220 107 A C 0.675 178.097 177.584 -0.270 0.000 1.159 107 A CA 0.482 52.367 52.037 -0.253 0.000 0.656 107 A CB -0.195 18.459 19.000 -0.577 0.000 0.800 107 A HN 0.284 nan 8.150 nan 0.000 0.453 108 W N 0.023 121.316 121.300 -0.011 0.000 2.311 108 W HA 0.339 4.992 4.660 -0.012 0.000 0.317 108 W C 1.136 177.728 176.519 0.121 0.000 1.065 108 W CA -0.756 56.613 57.345 0.040 0.000 1.364 108 W CB 1.031 30.491 29.460 -0.001 0.000 1.233 108 W HN 0.058 nan 8.180 nan 0.000 0.409 109 V N 5.003 125.059 119.914 0.235 0.000 2.324 109 V HA -0.339 3.773 4.120 -0.012 0.000 0.250 109 V C 2.044 178.232 176.094 0.157 0.000 1.060 109 V CA 3.090 65.489 62.300 0.165 0.000 1.042 109 V CB -0.375 31.508 31.823 0.100 0.000 0.650 109 V HN 0.600 nan 8.190 nan 0.000 0.450 110 A N -1.352 121.579 122.820 0.186 0.000 1.933 110 A HA -0.261 4.052 4.320 -0.012 0.000 0.218 110 A C 1.934 179.590 177.584 0.120 0.000 1.175 110 A CA 1.896 54.005 52.037 0.121 0.000 0.628 110 A CB -1.048 18.050 19.000 0.163 0.000 0.814 110 A HN 0.882 nan 8.150 nan 0.000 0.444 111 W N 0.807 122.136 121.300 0.049 0.000 2.381 111 W HA -0.140 4.512 4.660 -0.013 0.000 0.301 111 W C 2.332 178.849 176.519 -0.004 0.000 1.205 111 W CA 1.836 59.174 57.345 -0.011 0.000 1.285 111 W CB -0.134 29.285 29.460 -0.068 0.000 1.133 111 W HN 0.226 nan 8.180 nan 0.000 0.521 112 R N -0.122 120.437 120.500 0.099 0.000 2.073 112 R HA -0.158 4.175 4.340 -0.012 0.000 0.234 112 R C 1.731 177.898 176.300 -0.223 0.000 1.134 112 R CA 1.658 57.691 56.100 -0.112 0.000 0.952 112 R CB -0.805 29.560 30.300 0.108 0.000 0.850 112 R HN 0.243 nan 8.270 nan 0.000 0.433 113 N N 0.197 118.814 118.700 -0.137 0.000 2.424 113 N HA -0.020 4.713 4.740 -0.012 0.000 0.178 113 N C 1.107 176.483 175.510 -0.223 0.000 1.060 113 N CA 0.800 53.757 53.050 -0.155 0.000 0.901 113 N CB 0.305 38.730 38.487 -0.103 0.000 0.979 113 N HN 0.270 nan 8.380 nan 0.000 0.451 114 R N -1.549 118.784 120.500 -0.278 0.000 2.521 114 R HA 0.329 4.662 4.340 -0.012 0.000 0.289 114 R C 0.836 176.998 176.300 -0.230 0.000 0.936 114 R CA 0.003 55.895 56.100 -0.346 0.000 1.089 114 R CB 0.506 30.399 30.300 -0.678 0.000 1.348 114 R HN 0.110 nan 8.270 nan 0.000 0.536 115 c N 0.433 118.837 118.600 -0.328 0.000 2.426 115 c HA 0.190 4.752 4.570 -0.012 0.000 0.436 115 c C 0.978 174.758 174.090 -0.517 0.000 1.380 115 c CA -0.439 55.702 56.329 -0.314 0.000 2.446 115 c CB 0.147 42.450 42.510 -0.344 0.000 2.794 115 c HN 0.259 nan 8.230 nan 0.000 0.559 116 K N 1.331 121.109 120.400 -1.037 0.000 2.491 116 K HA 0.284 4.597 4.320 -0.012 0.000 0.279 116 K C 1.141 177.516 176.600 -0.374 0.000 1.026 116 K CA 1.322 57.055 56.287 -0.924 0.000 1.070 116 K CB -0.205 31.619 32.500 -1.125 0.000 0.887 116 K HN 0.688 nan 8.250 nan 0.000 0.481 117 G N 2.476 111.160 108.800 -0.193 0.000 2.184 117 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.264 117 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.264 117 G C 0.161 175.029 174.900 -0.053 0.000 0.975 117 G CA 0.738 45.783 45.100 -0.092 0.000 0.642 117 G HN 0.856 nan 8.290 nan 0.000 0.536 118 T N -2.562 111.967 114.554 -0.042 0.000 2.937 118 T HA 0.558 4.901 4.350 -0.012 0.000 0.283 118 T C -0.132 174.606 174.700 0.063 0.000 1.012 118 T CA 0.194 62.304 62.100 0.016 0.000 0.997 118 T CB 2.065 70.964 68.868 0.051 0.000 1.136 118 T HN 0.115 nan 8.240 nan 0.000 0.551 119 D N 1.124 121.566 120.400 0.070 0.000 2.508 119 D HA 0.147 4.780 4.640 -0.012 0.000 0.224 119 D C 1.562 177.946 176.300 0.140 0.000 1.171 119 D CA -0.384 53.661 54.000 0.075 0.000 1.006 119 D CB -0.306 40.511 40.800 0.030 0.000 1.073 119 D HN 0.520 nan 8.370 nan 0.000 0.513 120 V N 1.144 121.184 119.914 0.211 0.000 2.913 120 V HA -0.215 3.898 4.120 -0.012 0.000 0.260 120 V C 1.764 178.056 176.094 0.329 0.000 1.098 120 V CA 1.124 63.650 62.300 0.376 0.000 1.121 120 V CB -0.811 31.199 31.823 0.313 0.000 0.714 120 V HN 0.393 nan 8.190 nan 0.000 0.487 121 Q N 1.206 121.116 119.800 0.183 0.000 2.291 121 Q HA -0.035 4.297 4.340 -0.012 0.000 0.206 121 Q C 2.429 178.487 176.000 0.097 0.000 0.976 121 Q CA 1.575 57.460 55.803 0.137 0.000 0.875 121 Q CB -0.447 28.342 28.738 0.085 0.000 0.927 121 Q HN 0.781 nan 8.270 nan 0.000 0.450 122 A N 0.086 122.922 122.820 0.026 0.000 2.070 122 A HA -0.165 4.148 4.320 -0.012 0.000 0.220 122 A C 1.239 178.713 177.584 -0.184 0.000 1.159 122 A CA 0.817 52.780 52.037 -0.123 0.000 0.656 122 A CB -0.794 18.059 19.000 -0.246 0.000 0.800 122 A HN 0.524 nan 8.150 nan 0.000 0.453 123 W N -0.052 121.285 121.300 0.062 0.000 2.699 123 W HA 0.120 4.771 4.660 -0.014 0.000 0.249 123 W C 1.584 178.137 176.519 0.056 0.000 1.280 123 W CA 0.818 58.205 57.345 0.069 0.000 1.345 123 W CB -0.070 29.442 29.460 0.087 0.000 1.128 123 W HN 0.496 nan 8.180 nan 0.000 0.642 124 I N -2.541 118.153 120.570 0.207 0.000 4.154 124 I HA 0.358 4.521 4.170 -0.012 0.000 0.334 124 I C 0.564 176.725 176.117 0.073 0.000 1.371 124 I CA -0.575 60.807 61.300 0.136 0.000 1.110 124 I CB -0.287 37.791 38.000 0.131 0.000 1.085 124 I HN -0.355 nan 8.210 nan 0.000 0.398 125 R N 2.170 122.697 120.500 0.044 0.000 2.537 125 R HA 0.350 4.682 4.340 -0.012 0.000 0.280 125 R C 1.269 177.576 176.300 0.011 0.000 1.058 125 R CA 1.052 57.162 56.100 0.016 0.000 1.057 125 R CB 0.456 30.749 30.300 -0.013 0.000 0.973 125 R HN 0.529 nan 8.270 nan 0.000 0.438 126 G N 1.460 110.267 108.800 0.011 0.000 2.205 126 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.261 126 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.261 126 G C 0.168 175.077 174.900 0.014 0.000 0.980 126 G CA 0.024 45.129 45.100 0.008 0.000 0.632 126 G HN 0.638 nan 8.290 nan 0.000 0.533 127 c N 1.028 119.641 118.600 0.022 0.000 2.536 127 c HA 0.604 5.167 4.570 -0.012 0.000 0.396 127 c C 1.218 175.320 174.090 0.019 0.000 1.279 127 c CA -0.626 55.717 56.329 0.022 0.000 2.148 127 c CB 0.827 43.355 42.510 0.031 0.000 2.584 127 c HN 0.572 nan 8.230 nan 0.000 0.579 128 R N 3.283 123.792 120.500 0.015 0.000 2.248 128 R HA 0.546 4.878 4.340 -0.012 0.000 0.337 128 R C -0.903 175.406 176.300 0.014 0.000 1.106 128 R CA 0.026 56.134 56.100 0.013 0.000 0.959 128 R CB -0.143 30.163 30.300 0.010 0.000 1.075 128 R HN 0.747 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 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