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 3a8z_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 0.000 176.630 176.600 0.049 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 2 V N 5.227 125.153 119.914 0.021 0.000 2.333 2 V HA 0.402 4.525 4.120 0.005 0.000 0.274 2 V C -0.232 175.907 176.094 0.076 0.000 1.028 2 V CA -0.487 61.884 62.300 0.118 0.000 0.851 2 V CB 0.169 32.056 31.823 0.107 0.000 1.000 2 V HN 0.540 nan 8.190 nan 0.000 0.456 3 F N 2.699 122.685 119.950 0.061 0.000 2.418 3 F HA 0.545 5.071 4.527 -0.002 0.000 0.341 3 F C 1.351 177.128 175.800 -0.037 0.000 1.120 3 F CA 0.457 58.439 58.000 -0.029 0.000 1.232 3 F CB 0.799 39.720 39.000 -0.132 0.000 1.175 3 F HN 0.560 nan 8.300 nan 0.000 0.569 4 G N 1.994 110.852 108.800 0.097 0.000 2.569 4 G HA2 0.150 4.114 3.960 0.005 0.000 0.249 4 G HA3 0.150 4.114 3.960 0.005 0.000 0.249 4 G C 0.860 175.659 174.900 -0.168 0.000 1.216 4 G CA -0.534 44.586 45.100 0.035 0.000 0.845 4 G HN 0.798 nan 8.290 nan 0.000 0.568 5 R N 0.021 120.426 120.500 -0.159 0.000 2.082 5 R HA -0.141 4.203 4.340 0.005 0.000 0.234 5 R C 2.371 178.563 176.300 -0.180 0.000 1.136 5 R CA 2.235 58.162 56.100 -0.289 0.000 0.935 5 R CB -0.670 29.710 30.300 0.134 0.000 0.842 5 R HN 0.543 nan 8.270 nan 0.000 0.430 6 c N 0.550 119.122 118.600 -0.046 0.000 2.450 6 c HA -0.002 4.572 4.570 0.005 0.000 0.279 6 c C 2.517 176.598 174.090 -0.016 0.000 1.335 6 c CA 0.540 56.858 56.329 -0.017 0.000 1.749 6 c CB -0.741 41.775 42.510 0.011 0.000 1.963 6 c HN 0.647 nan 8.230 nan 0.000 0.501 7 E N 0.660 120.864 120.200 0.008 0.000 2.085 7 E HA -0.249 4.104 4.350 0.005 0.000 0.194 7 E C 2.031 178.707 176.600 0.125 0.000 0.994 7 E CA 1.168 57.625 56.400 0.095 0.000 0.801 7 E CB -0.157 29.625 29.700 0.137 0.000 0.743 7 E HN 0.515 nan 8.360 nan 0.000 0.453 8 L N 0.700 121.900 121.223 -0.039 0.000 2.093 8 L HA -0.026 4.317 4.340 0.005 0.000 0.208 8 L C 2.254 178.970 176.870 -0.258 0.000 1.085 8 L CA 1.978 56.599 54.840 -0.366 0.000 0.755 8 L CB -0.670 40.992 42.059 -0.662 0.000 0.904 8 L HN 0.156 nan 8.230 nan 0.000 0.435 9 A N -0.309 122.413 122.820 -0.164 0.000 1.883 9 A HA -0.188 4.135 4.320 0.005 0.000 0.217 9 A C 2.461 180.015 177.584 -0.049 0.000 1.186 9 A CA 2.077 54.068 52.037 -0.077 0.000 0.624 9 A CB -1.240 17.750 19.000 -0.015 0.000 0.822 9 A HN 0.562 nan 8.150 nan 0.000 0.444 10 A N -0.354 122.450 122.820 -0.025 0.000 1.902 10 A HA 0.175 4.498 4.320 0.005 0.000 0.217 10 A C 2.506 180.091 177.584 0.002 0.000 1.181 10 A CA 2.114 54.150 52.037 -0.002 0.000 0.623 10 A CB -0.991 18.019 19.000 0.017 0.000 0.818 10 A HN 1.087 nan 8.150 nan 0.000 0.443 11 A N -0.644 122.181 122.820 0.009 0.000 1.898 11 A HA -0.091 4.232 4.320 0.005 0.000 0.216 11 A C 2.249 179.860 177.584 0.045 0.000 1.181 11 A CA 1.753 53.827 52.037 0.061 0.000 0.620 11 A CB -0.519 18.505 19.000 0.040 0.000 0.819 11 A HN 0.524 nan 8.150 nan 0.000 0.442 12 M N -0.883 118.654 119.600 -0.106 0.000 2.159 12 M HA -0.149 4.335 4.480 0.005 0.000 0.263 12 M C 2.271 178.509 176.300 -0.103 0.000 1.063 12 M CA 1.982 57.187 55.300 -0.159 0.000 1.110 12 M CB -0.252 32.217 32.600 -0.218 0.000 1.374 12 M HN 0.475 nan 8.290 nan 0.000 0.411 13 K N 0.727 121.091 120.400 -0.059 0.000 2.057 13 K HA -0.218 4.105 4.320 0.005 0.000 0.206 13 K C 2.055 178.626 176.600 -0.049 0.000 1.050 13 K CA 1.630 57.893 56.287 -0.041 0.000 0.935 13 K CB -0.089 32.401 32.500 -0.016 0.000 0.715 13 K HN 0.183 nan 8.250 nan 0.000 0.439 14 R N -0.126 120.342 120.500 -0.053 0.000 2.105 14 R HA -0.155 4.189 4.340 0.005 0.000 0.239 14 R C 1.351 177.514 176.300 -0.229 0.000 1.135 14 R CA 1.860 57.880 56.100 -0.133 0.000 0.967 14 R CB -0.327 29.883 30.300 -0.151 0.000 0.861 14 R HN 0.398 nan 8.270 nan 0.000 0.442 15 H N -1.038 117.963 119.070 -0.115 0.000 2.524 15 H HA 0.186 4.744 4.556 0.003 0.000 0.280 15 H C 0.607 175.833 175.328 -0.170 0.000 1.018 15 H CA 0.641 56.604 56.048 -0.142 0.000 1.165 15 H CB 0.827 30.483 29.762 -0.177 0.000 1.411 15 H HN 0.623 nan 8.280 nan 0.000 0.569 16 G N 1.246 110.007 108.800 -0.065 0.000 2.137 16 G HA2 -0.253 3.710 3.960 0.005 0.000 0.237 16 G HA3 -0.253 3.710 3.960 0.005 0.000 0.237 16 G C 0.993 175.835 174.900 -0.096 0.000 1.002 16 G CA 0.266 45.334 45.100 -0.054 0.000 0.702 16 G HN 0.424 nan 8.290 nan 0.000 0.515 17 L N -0.173 120.913 121.223 -0.228 0.000 2.341 17 L HA 0.141 4.484 4.340 0.005 0.000 0.214 17 L C 1.338 178.104 176.870 -0.174 0.000 1.115 17 L CA 0.399 54.968 54.840 -0.452 0.000 0.820 17 L CB -0.022 41.509 42.059 -0.881 0.000 0.944 17 L HN 0.284 nan 8.230 nan 0.000 0.452 18 D N 1.237 121.624 120.400 -0.022 0.000 2.412 18 D HA -0.101 4.542 4.640 0.005 0.000 0.257 18 D C 0.779 177.180 176.300 0.168 0.000 1.217 18 D CA 0.700 54.768 54.000 0.113 0.000 0.897 18 D CB -0.047 40.796 40.800 0.073 0.000 1.132 18 D HN 0.160 nan 8.370 nan 0.000 0.493 19 N N 2.537 121.393 118.700 0.260 0.000 2.800 19 N HA -0.314 4.429 4.740 0.005 0.000 0.250 19 N C -0.800 174.850 175.510 0.233 0.000 1.078 19 N CA 0.043 53.223 53.050 0.217 0.000 0.804 19 N CB -1.071 37.480 38.487 0.108 0.000 1.135 19 N HN 0.510 nan 8.380 nan 0.000 0.565 20 Y N 1.874 122.308 120.300 0.223 0.000 2.632 20 Y HA 0.019 4.575 4.550 0.009 0.000 0.329 20 Y C 1.247 177.344 175.900 0.330 0.000 1.174 20 Y CA 0.726 58.938 58.100 0.188 0.000 1.469 20 Y CB 0.397 38.885 38.460 0.045 0.000 1.242 20 Y HN 0.076 nan 8.280 nan 0.000 0.540 21 R N 3.780 124.149 120.500 -0.219 0.000 3.847 21 R HA -0.225 4.118 4.340 0.005 0.000 0.304 21 R C 0.977 177.300 176.300 0.037 0.000 1.203 21 R CA 1.059 57.155 56.100 -0.006 0.000 0.835 21 R CB -2.148 28.298 30.300 0.245 0.000 1.253 21 R HN 1.425 nan 8.270 nan 0.000 0.516 22 G N -1.337 107.458 108.800 -0.008 0.000 2.159 22 G HA2 -0.362 3.601 3.960 0.005 0.000 0.256 22 G HA3 -0.362 3.601 3.960 0.005 0.000 0.256 22 G C -0.245 174.530 174.900 -0.208 0.000 0.977 22 G CA 0.449 45.472 45.100 -0.128 0.000 0.652 22 G HN 0.374 nan 8.290 nan 0.000 0.531 23 Y N 2.325 122.690 120.300 0.109 0.000 2.404 23 Y HA 0.519 5.073 4.550 0.006 0.000 0.344 23 Y C 1.269 177.273 175.900 0.173 0.000 0.970 23 Y CA -0.225 57.895 58.100 0.033 0.000 1.180 23 Y CB 1.106 39.417 38.460 -0.248 0.000 1.138 23 Y HN 0.388 nan 8.280 nan 0.000 0.510 24 S N 2.490 118.319 115.700 0.214 0.000 2.576 24 S HA -0.045 4.429 4.470 0.005 0.000 0.272 24 S C 1.209 175.997 174.600 0.313 0.000 1.352 24 S CA -0.722 57.614 58.200 0.225 0.000 1.021 24 S CB 0.707 63.999 63.200 0.155 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 2.857 124.253 121.223 0.289 0.000 2.043 25 L HA 0.034 4.378 4.340 0.005 0.000 0.212 25 L C 2.453 179.478 176.870 0.258 0.000 1.075 25 L CA 2.503 57.522 54.840 0.297 0.000 0.752 25 L CB -1.599 40.562 42.059 0.169 0.000 0.891 25 L HN 1.015 nan 8.230 nan 0.000 0.432 26 G N -1.064 107.869 108.800 0.221 0.000 2.432 26 G HA2 -0.299 3.664 3.960 0.005 0.000 0.219 26 G HA3 -0.299 3.664 3.960 0.005 0.000 0.219 26 G C 1.503 176.514 174.900 0.185 0.000 1.135 26 G CA 0.755 46.004 45.100 0.248 0.000 0.767 26 G HN 0.478 nan 8.290 nan 0.000 0.550 27 N N 0.188 118.971 118.700 0.138 0.000 2.120 27 N HA -0.116 4.628 4.740 0.005 0.000 0.188 27 N C 1.989 177.383 175.510 -0.193 0.000 1.024 27 N CA 1.210 54.289 53.050 0.048 0.000 0.852 27 N CB -0.275 38.195 38.487 -0.029 0.000 1.003 27 N HN 0.592 nan 8.380 nan 0.000 0.424 28 W N 1.116 122.359 121.300 -0.096 0.000 2.381 28 W HA -0.037 4.628 4.660 0.009 0.000 0.301 28 W C 2.367 178.743 176.519 -0.238 0.000 1.205 28 W CA 0.071 57.267 57.345 -0.248 0.000 1.285 28 W CB -0.683 28.640 29.460 -0.229 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.374 119.570 119.914 0.050 0.000 2.358 29 V HA -0.340 3.784 4.120 0.005 0.000 0.246 29 V C 2.206 178.110 176.094 -0.317 0.000 1.047 29 V CA 1.725 64.001 62.300 -0.040 0.000 1.035 29 V CB -1.249 30.610 31.823 0.061 0.000 0.658 29 V HN 0.427 nan 8.190 nan 0.000 0.452 30 c N 0.465 118.713 118.600 -0.587 0.000 2.413 30 c HA -0.165 4.408 4.570 0.005 0.000 0.276 30 c C 3.108 176.867 174.090 -0.552 0.000 1.236 30 c CA 1.062 56.751 56.329 -1.066 0.000 1.735 30 c CB -1.233 40.901 42.510 -0.626 0.000 2.031 30 c HN 0.590 nan 8.230 nan 0.000 0.474 31 A N 0.275 122.953 122.820 -0.236 0.000 1.908 31 A HA 0.060 4.383 4.320 0.005 0.000 0.218 31 A C 2.474 179.931 177.584 -0.212 0.000 1.181 31 A CA 2.402 54.343 52.037 -0.159 0.000 0.627 31 A CB -1.207 17.582 19.000 -0.351 0.000 0.818 31 A HN 0.883 nan 8.150 nan 0.000 0.445 32 A N -0.195 122.500 122.820 -0.209 0.000 1.933 32 A HA -0.132 4.191 4.320 0.005 0.000 0.218 32 A C 2.045 179.483 177.584 -0.243 0.000 1.175 32 A CA 2.336 54.306 52.037 -0.111 0.000 0.628 32 A CB -0.413 18.608 19.000 0.034 0.000 0.814 32 A HN 0.493 nan 8.150 nan 0.000 0.444 33 K N -0.550 119.514 120.400 -0.560 0.000 2.032 33 K HA -0.137 4.186 4.320 0.005 0.000 0.209 33 K C 1.238 177.364 176.600 -0.790 0.000 1.048 33 K CA 2.015 57.591 56.287 -1.185 0.000 0.927 33 K CB -0.587 30.898 32.500 -1.692 0.000 0.712 33 K HN 0.371 nan 8.250 nan 0.000 0.441 34 F N 1.018 120.775 119.950 -0.323 0.000 2.569 34 F HA 0.158 4.689 4.527 0.006 0.000 0.295 34 F C 2.038 177.778 175.800 -0.101 0.000 1.115 34 F CA 0.416 58.307 58.000 -0.181 0.000 1.450 34 F CB -0.092 38.828 39.000 -0.134 0.000 1.107 34 F HN 0.058 nan 8.300 nan 0.000 0.563 35 E N -0.087 120.144 120.200 0.052 0.000 2.072 35 E HA -0.090 4.263 4.350 0.005 0.000 0.190 35 E C 1.940 178.561 176.600 0.034 0.000 0.982 35 E CA 1.741 58.184 56.400 0.072 0.000 0.803 35 E CB -0.336 29.416 29.700 0.087 0.000 0.755 35 E HN 0.412 nan 8.360 nan 0.000 0.453 36 S N -0.952 114.732 115.700 -0.026 0.000 2.817 36 S HA 0.094 4.567 4.470 0.005 0.000 0.262 36 S C 0.495 175.062 174.600 -0.054 0.000 1.051 36 S CA 0.145 58.341 58.200 -0.007 0.000 1.185 36 S CB 0.221 63.444 63.200 0.038 0.000 1.152 36 S HN 0.053 nan 8.310 nan 0.000 0.653 37 N N 1.265 119.843 118.700 -0.202 0.000 2.708 37 N HA -0.227 4.516 4.740 0.005 0.000 0.249 37 N C -0.449 174.940 175.510 -0.202 0.000 1.097 37 N CA 0.970 53.816 53.050 -0.340 0.000 0.710 37 N CB -2.267 36.128 38.487 -0.154 0.000 1.032 37 N HN 0.606 nan 8.380 nan 0.000 0.551 38 F N -3.929 116.007 119.950 -0.023 0.000 2.884 38 F HA -0.254 4.275 4.527 0.004 0.000 0.294 38 F C 0.772 176.640 175.800 0.113 0.000 0.723 38 F CA 0.568 58.584 58.000 0.027 0.000 1.294 38 F CB -2.128 36.913 39.000 0.068 0.000 1.551 38 F HN 0.374 nan 8.300 nan 0.000 0.363 39 N N 1.071 119.902 118.700 0.217 0.000 2.439 39 N HA 0.262 5.006 4.740 0.005 0.000 0.249 39 N C 1.248 176.854 175.510 0.160 0.000 1.003 39 N CA 0.706 53.861 53.050 0.176 0.000 0.942 39 N CB 1.242 39.793 38.487 0.107 0.000 1.115 39 N HN 0.243 nan 8.380 nan 0.000 0.505 40 T N 0.825 115.494 114.554 0.192 0.000 2.929 40 T HA -0.132 4.222 4.350 0.005 0.000 0.271 40 T C 0.981 175.755 174.700 0.123 0.000 1.085 40 T CA 1.228 63.423 62.100 0.159 0.000 1.125 40 T CB -0.054 68.925 68.868 0.185 0.000 0.874 40 T HN 0.576 nan 8.240 nan 0.000 0.494 41 Q N 0.814 120.678 119.800 0.107 0.000 2.320 41 Q HA 0.467 4.811 4.340 0.005 0.000 0.201 41 Q C 0.771 176.820 176.000 0.082 0.000 0.910 41 Q CA -0.215 55.644 55.803 0.094 0.000 0.946 41 Q CB 0.165 28.948 28.738 0.074 0.000 1.062 41 Q HN 0.699 nan 8.270 nan 0.000 0.503 42 A N 1.864 124.730 122.820 0.077 0.000 2.520 42 A HA 0.241 4.564 4.320 0.005 0.000 0.245 42 A C 0.458 178.056 177.584 0.023 0.000 1.072 42 A CA 0.358 52.424 52.037 0.048 0.000 0.761 42 A CB 0.067 19.096 19.000 0.049 0.000 1.004 42 A HN 0.242 nan 8.150 nan 0.000 0.499 43 T N -0.048 114.489 114.554 -0.030 0.000 2.903 43 T HA 0.659 5.012 4.350 0.005 0.000 0.299 43 T C -0.845 173.783 174.700 -0.121 0.000 1.093 43 T CA -0.883 61.131 62.100 -0.144 0.000 1.002 43 T CB 1.632 70.387 68.868 -0.188 0.000 1.127 43 T HN 0.766 nan 8.240 nan 0.000 0.488 44 N N 0.096 118.694 118.700 -0.170 0.000 2.425 44 N HA 0.458 5.201 4.740 0.005 0.000 0.289 44 N C -1.277 174.163 175.510 -0.116 0.000 1.074 44 N CA -0.654 52.336 53.050 -0.099 0.000 0.905 44 N CB 1.989 40.448 38.487 -0.045 0.000 1.586 44 N HN 0.719 nan 8.380 nan 0.000 0.490 45 R N 2.505 122.957 120.500 -0.081 0.000 2.340 45 R HA 0.419 4.763 4.340 0.005 0.000 0.300 45 R C -0.604 175.676 176.300 -0.033 0.000 1.069 45 R CA -0.253 55.810 56.100 -0.062 0.000 0.984 45 R CB 0.146 30.420 30.300 -0.042 0.000 1.003 45 R HN 0.579 nan 8.270 nan 0.000 0.459 46 N N 1.268 119.955 118.700 -0.022 0.000 2.495 46 N HA 0.072 4.815 4.740 0.005 0.000 0.280 46 N C 0.579 176.086 175.510 -0.006 0.000 1.168 46 N CA 0.210 53.257 53.050 -0.006 0.000 0.978 46 N CB 1.429 39.920 38.487 0.006 0.000 1.191 46 N HN 0.764 nan 8.380 nan 0.000 0.497 47 T N -2.252 112.301 114.554 -0.002 0.000 2.803 47 T HA -0.220 4.133 4.350 0.005 0.000 0.269 47 T C 0.975 175.671 174.700 -0.007 0.000 1.052 47 T CA 1.463 63.561 62.100 -0.003 0.000 1.136 47 T CB -0.266 68.602 68.868 0.000 0.000 0.864 47 T HN 0.625 nan 8.240 nan 0.000 0.467 48 D N 1.303 121.698 120.400 -0.007 0.000 2.363 48 D HA 0.178 4.822 4.640 0.005 0.000 0.220 48 D C 1.728 178.015 176.300 -0.021 0.000 0.994 48 D CA 0.831 54.821 54.000 -0.016 0.000 0.890 48 D CB -0.791 39.998 40.800 -0.019 0.000 0.906 48 D HN 0.681 nan 8.370 nan 0.000 0.530 49 G N -0.066 108.725 108.800 -0.015 0.000 2.194 49 G HA2 -0.271 3.692 3.960 0.005 0.000 0.236 49 G HA3 -0.271 3.692 3.960 0.005 0.000 0.236 49 G C 0.450 175.345 174.900 -0.008 0.000 0.987 49 G CA 0.387 45.479 45.100 -0.014 0.000 0.635 49 G HN 0.823 nan 8.290 nan 0.000 0.520 50 S N -0.235 115.460 115.700 -0.009 0.000 2.608 50 S HA 0.708 5.182 4.470 0.005 0.000 0.261 50 S C 0.053 174.660 174.600 0.013 0.000 1.314 50 S CA 0.803 59.010 58.200 0.012 0.000 0.992 50 S CB 1.863 65.067 63.200 0.007 0.000 0.935 50 S HN 0.738 nan 8.310 nan 0.000 0.564 51 T N 1.280 115.860 114.554 0.043 0.000 2.893 51 T HA 0.490 4.844 4.350 0.005 0.000 0.293 51 T C -1.587 173.040 174.700 -0.123 0.000 1.027 51 T CA -0.722 61.310 62.100 -0.113 0.000 0.988 51 T CB 1.457 70.175 68.868 -0.250 0.000 1.043 51 T HN 0.624 nan 8.240 nan 0.000 0.461 52 D N 1.331 121.597 120.400 -0.224 0.000 2.168 52 D HA 0.466 5.109 4.640 0.005 0.000 0.246 52 D C -0.995 175.150 176.300 -0.258 0.000 1.050 52 D CA -0.044 53.913 54.000 -0.072 0.000 0.857 52 D CB 1.141 41.950 40.800 0.015 0.000 1.169 52 D HN 0.423 nan 8.370 nan 0.000 0.453 53 Y N 0.170 120.529 120.300 0.098 0.000 2.406 53 Y HA 0.526 5.082 4.550 0.010 0.000 0.340 53 Y C 1.006 176.956 175.900 0.084 0.000 0.975 53 Y CA -0.457 57.693 58.100 0.082 0.000 1.056 53 Y CB 2.226 40.731 38.460 0.075 0.000 1.210 53 Y HN 0.651 nan 8.280 nan 0.000 0.448 54 G N 1.590 110.515 108.800 0.208 0.000 2.660 54 G HA2 -0.243 3.720 3.960 0.005 0.000 0.215 54 G HA3 -0.243 3.720 3.960 0.005 0.000 0.215 54 G C 0.700 175.667 174.900 0.112 0.000 1.345 54 G CA -0.238 44.953 45.100 0.151 0.000 0.877 54 G HN 1.084 nan 8.290 nan 0.000 0.549 55 I N -1.982 118.634 120.570 0.077 0.000 2.454 55 I HA 0.137 4.311 4.170 0.005 0.000 0.254 55 I C 1.981 178.117 176.117 0.033 0.000 1.156 55 I CA 1.716 63.044 61.300 0.046 0.000 1.433 55 I CB -0.279 37.707 38.000 -0.022 0.000 1.082 55 I HN 0.284 nan 8.210 nan 0.000 0.432 56 L N 0.880 122.142 121.223 0.065 0.000 2.857 56 L HA 0.252 4.595 4.340 0.005 0.000 0.249 56 L C 0.057 177.123 176.870 0.327 0.000 1.172 56 L CA -0.153 54.756 54.840 0.115 0.000 0.980 56 L CB 0.053 42.149 42.059 0.062 0.000 1.299 56 L HN 0.224 nan 8.230 nan 0.000 0.535 57 Q N 1.065 121.001 119.800 0.227 0.000 2.443 57 Q HA -0.185 4.158 4.340 0.005 0.000 0.337 57 Q C -0.175 175.981 176.000 0.260 0.000 1.401 57 Q CA 0.983 56.917 55.803 0.219 0.000 0.943 57 Q CB -1.622 27.228 28.738 0.187 0.000 1.177 57 Q HN 0.506 nan 8.270 nan 0.000 0.394 58 I N 1.030 121.764 120.570 0.273 0.000 2.496 58 I HA 0.046 4.219 4.170 0.005 0.000 0.285 58 I C 0.993 177.310 176.117 0.333 0.000 1.080 58 I CA -0.154 61.293 61.300 0.246 0.000 1.404 58 I CB 0.647 38.764 38.000 0.196 0.000 1.403 58 I HN 0.143 nan 8.210 nan 0.000 0.539 59 N N 2.894 121.818 118.700 0.373 0.000 2.479 59 N HA 0.080 4.824 4.740 0.005 0.000 0.285 59 N C 0.958 176.682 175.510 0.357 0.000 1.075 59 N CA -0.290 52.968 53.050 0.348 0.000 0.967 59 N CB 1.164 39.823 38.487 0.287 0.000 1.137 59 N HN 0.567 nan 8.380 nan 0.000 0.472 60 S N 2.403 118.273 115.700 0.284 0.000 2.555 60 S HA -0.104 4.370 4.470 0.005 0.000 0.230 60 S C 1.806 176.411 174.600 0.008 0.000 0.978 60 S CA 0.277 58.584 58.200 0.178 0.000 0.934 60 S CB -0.152 63.182 63.200 0.224 0.000 0.766 60 S HN 0.646 nan 8.310 nan 0.000 0.533 61 R N 0.447 120.919 120.500 -0.047 0.000 2.096 61 R HA 0.016 4.359 4.340 0.005 0.000 0.235 61 R C 1.178 177.114 176.300 -0.607 0.000 1.127 61 R CA 1.808 57.722 56.100 -0.310 0.000 0.968 61 R CB -0.500 29.637 30.300 -0.272 0.000 0.861 61 R HN 0.650 nan 8.270 nan 0.000 0.440 62 W N -3.333 117.749 121.300 -0.363 0.000 3.097 62 W HA 0.243 4.904 4.660 0.003 0.000 0.245 62 W C 1.105 177.196 176.519 -0.713 0.000 1.120 62 W CA -0.598 56.291 57.345 -0.760 0.000 1.468 62 W CB 0.023 28.613 29.460 -1.451 0.000 0.851 62 W HN -0.010 nan 8.180 nan 0.000 0.692 63 W N -0.322 121.099 121.300 0.202 0.000 2.915 63 W HA 0.267 4.928 4.660 0.002 0.000 0.276 63 W C 0.687 177.243 176.519 0.060 0.000 1.215 63 W CA -0.009 57.411 57.345 0.126 0.000 1.514 63 W CB -0.013 29.506 29.460 0.098 0.000 1.017 63 W HN -0.314 nan 8.180 nan 0.000 0.598 64 c N -1.113 117.607 118.600 0.200 0.000 3.171 64 c HA 0.527 5.100 4.570 0.005 0.000 0.308 64 c C -0.542 173.548 174.090 0.001 0.000 1.334 64 c CA -1.269 55.106 56.329 0.077 0.000 1.473 64 c CB 1.076 43.599 42.510 0.021 0.000 1.866 64 c HN 0.242 nan 8.230 nan 0.000 0.465 65 N N 1.063 119.740 118.700 -0.039 0.000 2.422 65 N HA 0.316 5.060 4.740 0.005 0.000 0.266 65 N C -0.450 175.009 175.510 -0.085 0.000 1.007 65 N CA 0.004 53.024 53.050 -0.050 0.000 0.941 65 N CB 1.198 39.662 38.487 -0.038 0.000 1.115 65 N HN 0.924 nan 8.380 nan 0.000 0.492 66 D N 2.552 122.919 120.400 -0.055 0.000 2.469 66 D HA 0.162 4.805 4.640 0.005 0.000 0.213 66 D C 1.125 177.425 176.300 -0.001 0.000 1.135 66 D CA 0.196 54.173 54.000 -0.039 0.000 0.834 66 D CB -0.092 40.728 40.800 0.034 0.000 1.009 66 D HN 0.769 nan 8.370 nan 0.000 0.507 67 G N 2.012 110.805 108.800 -0.012 0.000 2.189 67 G HA2 -0.394 3.569 3.960 0.005 0.000 0.267 67 G HA3 -0.394 3.569 3.960 0.005 0.000 0.267 67 G C 0.865 175.763 174.900 -0.003 0.000 0.975 67 G CA 0.610 45.704 45.100 -0.010 0.000 0.644 67 G HN 0.662 nan 8.290 nan 0.000 0.537 68 R N -1.162 119.343 120.500 0.008 0.000 2.592 68 R HA 0.451 4.795 4.340 0.005 0.000 0.439 68 R C -0.279 176.022 176.300 0.001 0.000 0.995 68 R CA 0.250 56.355 56.100 0.009 0.000 1.141 68 R CB -0.054 30.262 30.300 0.027 0.000 1.495 68 R HN 0.138 nan 8.270 nan 0.000 0.579 69 T N 2.492 117.037 114.554 -0.016 0.000 3.250 69 T HA 0.337 4.690 4.350 0.005 0.000 0.391 69 T C -2.628 172.027 174.700 -0.075 0.000 1.502 69 T CA -1.549 60.528 62.100 -0.039 0.000 1.320 69 T CB 1.437 70.284 68.868 -0.036 0.000 1.102 69 T HN -0.008 nan 8.240 nan 0.000 0.610 70 P HA 0.202 nan 4.420 nan 0.000 0.261 70 P C 1.156 178.387 177.300 -0.116 0.000 1.173 70 P CA 1.103 64.156 63.100 -0.078 0.000 0.760 70 P CB 0.254 31.917 31.700 -0.060 0.000 0.783 71 G N 1.861 110.587 108.800 -0.123 0.000 2.162 71 G HA2 -0.244 3.719 3.960 0.005 0.000 0.260 71 G HA3 -0.244 3.719 3.960 0.005 0.000 0.260 71 G C 0.423 175.175 174.900 -0.246 0.000 0.976 71 G CA 0.323 45.328 45.100 -0.158 0.000 0.655 71 G HN 0.807 nan 8.290 nan 0.000 0.533 72 S N -0.456 115.097 115.700 -0.244 0.000 2.645 72 S HA 0.852 5.325 4.470 0.005 0.000 0.266 72 S C 0.576 174.995 174.600 -0.301 0.000 1.258 72 S CA -0.521 57.470 58.200 -0.348 0.000 0.990 72 S CB 1.903 64.948 63.200 -0.259 0.000 0.967 72 S HN 0.468 nan 8.310 nan 0.000 0.556 73 R N 0.484 120.772 120.500 -0.353 0.000 2.893 73 R HA 0.491 4.834 4.340 0.005 0.000 0.245 73 R C -0.790 175.446 176.300 -0.107 0.000 1.192 73 R CA -0.828 55.161 56.100 -0.185 0.000 1.077 73 R CB 0.222 30.457 30.300 -0.108 0.000 1.253 73 R HN 0.801 nan 8.270 nan 0.000 0.505 74 N N 1.042 119.721 118.700 -0.035 0.000 2.733 74 N HA 0.169 4.913 4.740 0.005 0.000 0.271 74 N C 0.176 175.725 175.510 0.066 0.000 1.720 74 N CA -0.012 53.048 53.050 0.017 0.000 0.803 74 N CB 0.063 38.553 38.487 0.004 0.000 1.208 74 N HN 0.513 nan 8.380 nan 0.000 0.498 75 L N -0.647 120.633 121.223 0.095 0.000 2.291 75 L HA 0.009 4.352 4.340 0.005 0.000 0.214 75 L C 1.366 178.375 176.870 0.232 0.000 1.120 75 L CA 0.702 55.631 54.840 0.149 0.000 0.799 75 L CB -0.086 42.032 42.059 0.098 0.000 0.925 75 L HN 0.442 nan 8.230 nan 0.000 0.446 76 c N 0.048 118.810 118.600 0.271 0.000 2.626 76 c HA 0.112 4.685 4.570 0.005 0.000 0.266 76 c C 0.946 175.098 174.090 0.104 0.000 1.317 76 c CA -0.598 55.847 56.329 0.192 0.000 1.716 76 c CB -1.421 41.205 42.510 0.193 0.000 1.819 76 c HN 0.620 nan 8.230 nan 0.000 0.578 77 N N 1.564 120.316 118.700 0.087 0.000 2.727 77 N HA -0.184 4.560 4.740 0.005 0.000 0.251 77 N C -0.597 174.930 175.510 0.029 0.000 1.040 77 N CA 1.480 54.558 53.050 0.048 0.000 0.712 77 N CB -1.501 37.011 38.487 0.042 0.000 0.912 77 N HN 0.755 nan 8.380 nan 0.000 0.545 78 I N -4.228 116.357 120.570 0.025 0.000 2.913 78 I HA 0.627 4.800 4.170 0.005 0.000 0.302 78 I C -2.738 173.363 176.117 -0.026 0.000 1.246 78 I CA -2.348 58.952 61.300 0.001 0.000 1.010 78 I CB 2.863 40.865 38.000 0.002 0.000 1.259 78 I HN -0.298 nan 8.210 nan 0.000 0.434 79 P HA 0.135 nan 4.420 nan 0.000 0.271 79 P C 0.517 177.727 177.300 -0.150 0.000 1.216 79 P CA -0.159 62.890 63.100 -0.085 0.000 0.776 79 P CB 1.192 32.852 31.700 -0.067 0.000 0.881 80 c N 1.737 120.169 118.600 -0.280 0.000 2.410 80 c HA -0.136 4.437 4.570 0.005 0.000 0.281 80 c C 2.947 176.765 174.090 -0.454 0.000 1.318 80 c CA 1.785 57.780 56.329 -0.556 0.000 1.776 80 c CB -1.904 39.835 42.510 -1.284 0.000 1.942 80 c HN 0.721 nan 8.230 nan 0.000 0.508 81 S N 1.889 117.426 115.700 -0.273 0.000 2.419 81 S HA -0.135 4.338 4.470 0.005 0.000 0.235 81 S C 1.892 176.462 174.600 -0.050 0.000 1.019 81 S CA 1.371 59.507 58.200 -0.106 0.000 0.982 81 S CB -0.493 62.676 63.200 -0.051 0.000 0.789 81 S HN 0.659 nan 8.310 nan 0.000 0.490 82 A N 1.576 124.359 122.820 -0.062 0.000 2.070 82 A HA 0.228 4.551 4.320 0.005 0.000 0.220 82 A C 2.092 179.669 177.584 -0.012 0.000 1.159 82 A CA 1.007 53.026 52.037 -0.029 0.000 0.656 82 A CB -0.713 18.269 19.000 -0.030 0.000 0.800 82 A HN 0.593 nan 8.150 nan 0.000 0.453 83 L N -0.792 120.424 121.223 -0.012 0.000 2.599 83 L HA 0.087 4.430 4.340 0.005 0.000 0.230 83 L C 1.337 178.254 176.870 0.079 0.000 1.141 83 L CA 0.176 55.037 54.840 0.036 0.000 0.877 83 L CB -0.117 41.987 42.059 0.075 0.000 1.009 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.854 119.414 121.223 0.076 0.000 2.693 84 L HA 0.167 4.510 4.340 0.005 0.000 0.235 84 L C 1.279 178.195 176.870 0.076 0.000 1.127 84 L CA -0.161 54.738 54.840 0.099 0.000 0.914 84 L CB 0.246 42.376 42.059 0.119 0.000 1.193 84 L HN 0.068 nan 8.230 nan 0.000 0.502 85 S N 0.167 115.899 115.700 0.054 0.000 2.573 85 S HA -0.015 4.459 4.470 0.005 0.000 0.277 85 S C 1.572 176.217 174.600 0.075 0.000 1.346 85 S CA 0.209 58.438 58.200 0.048 0.000 1.034 85 S CB 1.070 64.287 63.200 0.028 0.000 0.879 85 S HN 0.405 nan 8.310 nan 0.000 0.528 86 S N 1.888 117.626 115.700 0.064 0.000 2.447 86 S HA -0.077 4.396 4.470 0.005 0.000 0.233 86 S C 0.494 175.175 174.600 0.134 0.000 1.006 86 S CA 0.606 58.854 58.200 0.079 0.000 0.957 86 S CB -0.345 62.857 63.200 0.003 0.000 0.773 86 S HN 0.801 nan 8.310 nan 0.000 0.507 87 D N 1.962 122.412 120.400 0.084 0.000 2.316 87 D HA 0.177 4.820 4.640 0.005 0.000 0.245 87 D C 1.011 177.309 176.300 -0.003 0.000 1.171 87 D CA -0.664 53.376 54.000 0.067 0.000 0.856 87 D CB 0.802 41.628 40.800 0.043 0.000 1.090 87 D HN 0.463 nan 8.370 nan 0.000 0.476 88 I N 1.001 121.518 120.570 -0.087 0.000 3.564 88 I HA -0.014 4.160 4.170 0.005 0.000 0.294 88 I C 1.198 177.084 176.117 -0.386 0.000 1.289 88 I CA -0.175 60.983 61.300 -0.238 0.000 1.325 88 I CB -0.192 37.600 38.000 -0.347 0.000 1.039 88 I HN 0.090 nan 8.210 nan 0.000 0.474 89 T N 1.936 116.266 114.554 -0.374 0.000 2.635 89 T HA -0.241 4.113 4.350 0.005 0.000 0.267 89 T C 2.150 176.739 174.700 -0.184 0.000 1.040 89 T CA 2.199 64.115 62.100 -0.306 0.000 1.156 89 T CB -0.309 68.529 68.868 -0.050 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.430 90 A N 1.092 123.843 122.820 -0.116 0.000 1.902 90 A HA -0.082 4.242 4.320 0.005 0.000 0.217 90 A C 2.649 180.178 177.584 -0.092 0.000 1.181 90 A CA 1.971 53.962 52.037 -0.077 0.000 0.623 90 A CB -0.921 18.055 19.000 -0.042 0.000 0.818 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.502 115.134 115.700 -0.108 0.000 2.370 91 S HA -0.139 4.334 4.470 0.005 0.000 0.226 91 S C 1.917 176.413 174.600 -0.173 0.000 1.033 91 S CA 1.494 59.633 58.200 -0.102 0.000 1.011 91 S CB -0.443 62.702 63.200 -0.093 0.000 0.852 91 S HN 0.348 nan 8.310 nan 0.000 0.457 92 V N 2.814 122.567 119.914 -0.268 0.000 2.295 92 V HA -0.163 3.961 4.120 0.005 0.000 0.246 92 V C 2.092 177.995 176.094 -0.320 0.000 1.049 92 V CA 1.610 63.696 62.300 -0.357 0.000 1.024 92 V CB -0.801 30.780 31.823 -0.403 0.000 0.648 92 V HN 0.413 nan 8.190 nan 0.000 0.447 93 N N -0.612 117.954 118.700 -0.223 0.000 2.166 93 N HA -0.179 4.564 4.740 0.005 0.000 0.186 93 N C 1.815 177.231 175.510 -0.156 0.000 1.019 93 N CA 1.741 54.684 53.050 -0.178 0.000 0.856 93 N CB -0.890 37.538 38.487 -0.098 0.000 0.993 93 N HN 0.547 nan 8.380 nan 0.000 0.426 94 c N 0.778 119.305 118.600 -0.123 0.000 2.466 94 c HA 0.188 4.761 4.570 0.005 0.000 0.278 94 c C 2.742 176.724 174.090 -0.180 0.000 1.288 94 c CA 0.843 57.110 56.329 -0.103 0.000 1.722 94 c CB -1.213 41.273 42.510 -0.039 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.398 123.138 122.820 -0.133 0.000 1.940 95 A HA -0.211 4.112 4.320 0.005 0.000 0.219 95 A C 2.172 179.710 177.584 -0.076 0.000 1.176 95 A CA 1.897 53.937 52.037 0.006 0.000 0.631 95 A CB -0.573 18.399 19.000 -0.046 0.000 0.814 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.212 119.999 120.400 -0.315 0.000 2.097 96 K HA -0.145 4.178 4.320 0.005 0.000 0.206 96 K C 2.052 178.619 176.600 -0.056 0.000 1.049 96 K CA 1.660 57.704 56.287 -0.404 0.000 0.933 96 K CB -0.156 31.893 32.500 -0.752 0.000 0.717 96 K HN 0.461 nan 8.250 nan 0.000 0.442 97 K N 0.675 121.015 120.400 -0.101 0.000 2.057 97 K HA -0.068 4.255 4.320 0.005 0.000 0.206 97 K C 2.128 178.613 176.600 -0.192 0.000 1.050 97 K CA 1.175 57.428 56.287 -0.057 0.000 0.935 97 K CB -0.128 32.364 32.500 -0.013 0.000 0.715 97 K HN 0.084 nan 8.250 nan 0.000 0.439 98 I N 0.535 120.808 120.570 -0.495 0.000 2.179 98 I HA -0.256 3.918 4.170 0.005 0.000 0.242 98 I C 2.310 178.250 176.117 -0.294 0.000 1.088 98 I CA 0.970 61.798 61.300 -0.788 0.000 1.357 98 I CB -0.255 37.063 38.000 -1.137 0.000 1.051 98 I HN -0.022 nan 8.210 nan 0.000 0.409 99 V N -0.076 119.847 119.914 0.015 0.000 2.913 99 V HA -0.171 3.952 4.120 0.005 0.000 0.260 99 V C 2.000 178.186 176.094 0.152 0.000 1.098 99 V CA 1.890 64.290 62.300 0.167 0.000 1.121 99 V CB -0.144 31.943 31.823 0.441 0.000 0.714 99 V HN 0.371 nan 8.190 nan 0.000 0.487 100 S N -0.635 115.147 115.700 0.137 0.000 2.575 100 S HA -0.010 4.463 4.470 0.005 0.000 0.215 100 S C 1.342 175.984 174.600 0.070 0.000 0.966 100 S CA 0.613 58.889 58.200 0.126 0.000 0.911 100 S CB -0.004 63.291 63.200 0.158 0.000 0.780 100 S HN 0.751 nan 8.310 nan 0.000 0.514 101 D N 0.876 121.299 120.400 0.039 0.000 2.347 101 D HA 0.115 4.758 4.640 0.005 0.000 0.215 101 D C 1.465 177.772 176.300 0.012 0.000 0.976 101 D CA 1.148 55.173 54.000 0.042 0.000 0.884 101 D CB -0.010 40.835 40.800 0.075 0.000 0.915 101 D HN 0.435 nan 8.370 nan 0.000 0.526 102 G N -0.438 108.373 108.800 0.018 0.000 3.006 102 G HA2 -0.198 3.765 3.960 0.005 0.000 0.195 102 G HA3 -0.198 3.765 3.960 0.005 0.000 0.195 102 G C 0.807 175.723 174.900 0.026 0.000 1.034 102 G CA -0.122 44.988 45.100 0.017 0.000 0.807 102 G HN 0.190 nan 8.290 nan 0.000 0.469 103 N N 1.845 120.553 118.700 0.015 0.000 2.214 103 N HA 0.383 5.126 4.740 0.005 0.000 0.214 103 N C 1.515 177.049 175.510 0.039 0.000 1.132 103 N CA 1.277 54.346 53.050 0.030 0.000 0.856 103 N CB 0.956 39.452 38.487 0.015 0.000 1.020 103 N HN 1.157 nan 8.380 nan 0.000 0.509 104 G N 1.971 110.797 108.800 0.043 0.000 2.596 104 G HA2 -0.359 3.604 3.960 0.005 0.000 0.295 104 G HA3 -0.359 3.604 3.960 0.005 0.000 0.295 104 G C 0.821 175.584 174.900 -0.228 0.000 1.240 104 G CA 0.415 45.531 45.100 0.027 0.000 0.985 104 G HN 0.278 nan 8.290 nan 0.000 0.555 105 M N 1.608 120.783 119.600 -0.708 0.000 2.659 105 M HA 0.046 4.530 4.480 0.005 0.000 0.243 105 M C 2.004 178.149 176.300 -0.259 0.000 1.111 105 M CA 0.427 55.173 55.300 -0.924 0.000 1.070 105 M CB -0.324 30.772 32.600 -2.507 0.000 1.525 105 M HN 0.473 nan 8.290 nan 0.000 0.517 106 N N 1.120 119.829 118.700 0.015 0.000 2.443 106 N HA -0.092 4.651 4.740 0.005 0.000 0.184 106 N C 1.657 177.242 175.510 0.125 0.000 1.037 106 N CA 1.099 54.308 53.050 0.264 0.000 0.896 106 N CB -0.042 38.581 38.487 0.227 0.000 0.959 106 N HN 0.359 nan 8.380 nan 0.000 0.442 107 A N 0.683 123.476 122.820 -0.045 0.000 1.978 107 A HA -0.133 4.190 4.320 0.005 0.000 0.220 107 A C 0.771 178.195 177.584 -0.266 0.000 1.170 107 A CA 0.691 52.578 52.037 -0.251 0.000 0.636 107 A CB -0.327 18.315 19.000 -0.597 0.000 0.810 107 A HN 0.323 nan 8.150 nan 0.000 0.448 108 W N 0.492 121.791 121.300 -0.000 0.000 2.367 108 W HA 0.373 5.034 4.660 0.002 0.000 0.329 108 W C 0.656 177.256 176.519 0.135 0.000 1.066 108 W CA -0.802 56.577 57.345 0.057 0.000 1.435 108 W CB 0.729 30.203 29.460 0.022 0.000 1.296 108 W HN 0.018 nan 8.180 nan 0.000 0.401 109 V N 3.590 123.647 119.914 0.238 0.000 2.392 109 V HA -0.344 3.779 4.120 0.005 0.000 0.249 109 V C 2.320 178.516 176.094 0.169 0.000 1.059 109 V CA 2.609 65.014 62.300 0.175 0.000 1.051 109 V CB -0.958 30.927 31.823 0.104 0.000 0.658 109 V HN 0.667 nan 8.190 nan 0.000 0.455 110 A N -1.074 121.863 122.820 0.196 0.000 1.969 110 A HA -0.263 4.060 4.320 0.005 0.000 0.218 110 A C 1.926 179.597 177.584 0.146 0.000 1.169 110 A CA 1.725 53.842 52.037 0.133 0.000 0.635 110 A CB -0.816 18.275 19.000 0.151 0.000 0.810 110 A HN 0.758 nan 8.150 nan 0.000 0.445 111 W N 0.741 122.087 121.300 0.076 0.000 2.355 111 W HA -0.200 4.464 4.660 0.006 0.000 0.309 111 W C 2.385 178.914 176.519 0.017 0.000 1.206 111 W CA 2.084 59.436 57.345 0.012 0.000 1.284 111 W CB -0.210 29.216 29.460 -0.056 0.000 1.145 111 W HN 0.301 nan 8.180 nan 0.000 0.502 112 R N 0.283 120.855 120.500 0.120 0.000 2.091 112 R HA -0.196 4.148 4.340 0.005 0.000 0.238 112 R C 1.806 177.967 176.300 -0.232 0.000 1.136 112 R CA 2.027 58.048 56.100 -0.132 0.000 0.959 112 R CB -0.640 29.733 30.300 0.122 0.000 0.856 112 R HN 0.156 nan 8.270 nan 0.000 0.437 113 N N -0.018 118.607 118.700 -0.126 0.000 2.416 113 N HA -0.039 4.704 4.740 0.005 0.000 0.177 113 N C 0.996 176.386 175.510 -0.200 0.000 1.036 113 N CA 0.959 53.926 53.050 -0.137 0.000 0.901 113 N CB 0.226 38.660 38.487 -0.087 0.000 0.976 113 N HN 0.322 nan 8.380 nan 0.000 0.444 114 R N -1.776 118.579 120.500 -0.241 0.000 2.517 114 R HA 0.327 4.670 4.340 0.005 0.000 0.265 114 R C 0.937 177.139 176.300 -0.162 0.000 0.921 114 R CA 0.039 55.971 56.100 -0.280 0.000 1.054 114 R CB 0.553 30.523 30.300 -0.550 0.000 1.340 114 R HN 0.124 nan 8.270 nan 0.000 0.551 115 c N 0.371 118.792 118.600 -0.297 0.000 2.553 115 c HA 0.192 4.766 4.570 0.005 0.000 0.447 115 c C 0.933 174.708 174.090 -0.525 0.000 1.351 115 c CA -0.479 55.669 56.329 -0.301 0.000 2.354 115 c CB 0.171 42.483 42.510 -0.331 0.000 2.905 115 c HN 0.251 nan 8.230 nan 0.000 0.554 116 K N 1.316 121.066 120.400 -1.083 0.000 2.491 116 K HA 0.280 4.603 4.320 0.005 0.000 0.279 116 K C 1.174 177.549 176.600 -0.374 0.000 1.026 116 K CA 1.318 57.010 56.287 -0.990 0.000 1.070 116 K CB -0.215 31.544 32.500 -1.234 0.000 0.887 116 K HN 0.681 nan 8.250 nan 0.000 0.481 117 G N 2.474 111.171 108.800 -0.172 0.000 2.205 117 G HA2 -0.320 3.643 3.960 0.005 0.000 0.261 117 G HA3 -0.320 3.643 3.960 0.005 0.000 0.261 117 G C 0.258 175.137 174.900 -0.035 0.000 0.980 117 G CA 0.715 45.772 45.100 -0.071 0.000 0.632 117 G HN 0.855 nan 8.290 nan 0.000 0.533 118 T N -2.087 112.449 114.554 -0.029 0.000 2.849 118 T HA 0.517 4.871 4.350 0.005 0.000 0.276 118 T C 0.133 174.874 174.700 0.070 0.000 0.971 118 T CA 0.336 62.452 62.100 0.025 0.000 0.949 118 T CB 1.721 70.624 68.868 0.059 0.000 1.093 118 T HN 0.072 nan 8.240 nan 0.000 0.545 119 D N 1.047 121.491 120.400 0.073 0.000 2.600 119 D HA 0.095 4.738 4.640 0.005 0.000 0.226 119 D C 1.618 177.997 176.300 0.131 0.000 1.119 119 D CA -0.346 53.697 54.000 0.072 0.000 1.051 119 D CB -0.596 40.219 40.800 0.025 0.000 1.106 119 D HN 0.511 nan 8.370 nan 0.000 0.491 120 V N 0.736 120.773 119.914 0.204 0.000 2.720 120 V HA -0.171 3.953 4.120 0.005 0.000 0.256 120 V C 2.035 178.321 176.094 0.319 0.000 1.082 120 V CA 1.050 63.569 62.300 0.365 0.000 1.101 120 V CB -0.476 31.535 31.823 0.313 0.000 0.693 120 V HN 0.374 nan 8.190 nan 0.000 0.479 121 Q N 1.247 121.152 119.800 0.175 0.000 2.291 121 Q HA -0.150 4.193 4.340 0.005 0.000 0.206 121 Q C 2.192 178.242 176.000 0.082 0.000 0.976 121 Q CA 1.947 57.828 55.803 0.130 0.000 0.875 121 Q CB -0.361 28.426 28.738 0.082 0.000 0.927 121 Q HN 0.760 nan 8.270 nan 0.000 0.450 122 A N -0.483 122.338 122.820 0.003 0.000 2.024 122 A HA -0.176 4.147 4.320 0.005 0.000 0.220 122 A C 1.602 179.068 177.584 -0.197 0.000 1.164 122 A CA 1.106 53.055 52.037 -0.147 0.000 0.643 122 A CB -1.107 17.727 19.000 -0.275 0.000 0.806 122 A HN 0.558 nan 8.150 nan 0.000 0.451 123 W N 0.046 121.380 121.300 0.056 0.000 2.465 123 W HA 0.048 4.712 4.660 0.007 0.000 0.268 123 W C 1.717 178.264 176.519 0.046 0.000 1.242 123 W CA 0.951 58.333 57.345 0.062 0.000 1.248 123 W CB -0.131 29.376 29.460 0.077 0.000 1.118 123 W HN 0.510 nan 8.180 nan 0.000 0.587 124 I N -2.272 118.423 120.570 0.209 0.000 4.082 124 I HA 0.338 4.511 4.170 0.005 0.000 0.337 124 I C 0.998 177.156 176.117 0.070 0.000 1.352 124 I CA -0.597 60.781 61.300 0.131 0.000 1.097 124 I CB -0.327 37.748 38.000 0.125 0.000 1.048 124 I HN -0.329 nan 8.210 nan 0.000 0.393 125 R N 2.179 122.704 120.500 0.041 0.000 2.522 125 R HA 0.291 4.634 4.340 0.005 0.000 0.284 125 R C 1.324 177.630 176.300 0.010 0.000 1.032 125 R CA 1.589 57.696 56.100 0.012 0.000 1.049 125 R CB 0.302 30.589 30.300 -0.021 0.000 0.956 125 R HN 0.582 nan 8.270 nan 0.000 0.422 126 G N 2.631 111.437 108.800 0.010 0.000 2.253 126 G HA2 -0.313 3.651 3.960 0.005 0.000 0.251 126 G HA3 -0.313 3.651 3.960 0.005 0.000 0.251 126 G C 0.064 174.972 174.900 0.015 0.000 0.998 126 G CA 0.114 45.219 45.100 0.009 0.000 0.621 126 G HN 0.688 nan 8.290 nan 0.000 0.524 127 c N 1.380 119.993 118.600 0.022 0.000 2.593 127 c HA 0.568 5.141 4.570 0.005 0.000 0.409 127 c C 1.266 175.367 174.090 0.019 0.000 1.304 127 c CA -0.588 55.754 56.329 0.022 0.000 2.007 127 c CB 0.479 43.006 42.510 0.029 0.000 2.614 127 c HN 0.560 nan 8.230 nan 0.000 0.585 128 R N 2.997 123.506 120.500 0.014 0.000 2.357 128 R HA 0.472 4.815 4.340 0.005 0.000 0.330 128 R C -0.718 175.589 176.300 0.012 0.000 1.102 128 R CA 0.238 56.345 56.100 0.012 0.000 0.974 128 R CB -0.162 30.143 30.300 0.009 0.000 1.002 128 R HN 0.715 nan 8.270 nan 0.000 0.463 129 L N 0.000 121.231 121.223 0.014 0.000 2.949 129 L HA 0.000 4.343 4.340 0.005 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502