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 2w1x_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 0.000 176.622 176.600 0.037 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 2 V N 5.281 125.200 119.914 0.009 0.000 2.333 2 V HA 0.407 4.530 4.120 0.005 0.000 0.274 2 V C -0.245 175.888 176.094 0.064 0.000 1.028 2 V CA -0.497 61.869 62.300 0.110 0.000 0.851 2 V CB 0.174 32.057 31.823 0.100 0.000 1.000 2 V HN 0.545 nan 8.190 nan 0.000 0.456 3 F N 2.674 122.659 119.950 0.058 0.000 2.410 3 F HA 0.547 5.073 4.527 -0.002 0.000 0.334 3 F C 1.348 177.113 175.800 -0.058 0.000 1.134 3 F CA 0.469 58.445 58.000 -0.040 0.000 1.227 3 F CB 0.772 39.682 39.000 -0.149 0.000 1.194 3 F HN 0.553 nan 8.300 nan 0.000 0.571 4 G N 1.809 110.659 108.800 0.083 0.000 2.539 4 G HA2 0.173 4.136 3.960 0.005 0.000 0.258 4 G HA3 0.173 4.136 3.960 0.005 0.000 0.258 4 G C 0.835 175.623 174.900 -0.186 0.000 1.202 4 G CA -0.546 44.565 45.100 0.019 0.000 0.851 4 G HN 0.792 nan 8.290 nan 0.000 0.556 5 R N -0.071 120.318 120.500 -0.185 0.000 2.082 5 R HA -0.136 4.207 4.340 0.005 0.000 0.234 5 R C 2.392 178.588 176.300 -0.173 0.000 1.136 5 R CA 2.229 58.149 56.100 -0.300 0.000 0.935 5 R CB -0.731 29.644 30.300 0.125 0.000 0.842 5 R HN 0.536 nan 8.270 nan 0.000 0.430 6 c N 0.692 119.266 118.600 -0.043 0.000 2.435 6 c HA -0.021 4.552 4.570 0.005 0.000 0.279 6 c C 2.544 176.626 174.090 -0.014 0.000 1.321 6 c CA 0.695 57.016 56.329 -0.013 0.000 1.752 6 c CB -0.810 41.708 42.510 0.013 0.000 1.959 6 c HN 0.656 nan 8.230 nan 0.000 0.500 7 E N 0.601 120.806 120.200 0.009 0.000 2.058 7 E HA -0.251 4.103 4.350 0.005 0.000 0.194 7 E C 2.045 178.722 176.600 0.128 0.000 0.997 7 E CA 1.203 57.662 56.400 0.098 0.000 0.801 7 E CB -0.182 29.605 29.700 0.144 0.000 0.746 7 E HN 0.500 nan 8.360 nan 0.000 0.450 8 L N 0.836 122.045 121.223 -0.023 0.000 2.056 8 L HA -0.070 4.274 4.340 0.005 0.000 0.207 8 L C 2.279 178.994 176.870 -0.257 0.000 1.078 8 L CA 2.082 56.698 54.840 -0.373 0.000 0.749 8 L CB -0.783 40.869 42.059 -0.679 0.000 0.901 8 L HN 0.173 nan 8.230 nan 0.000 0.433 9 A N -0.277 122.446 122.820 -0.162 0.000 1.892 9 A HA -0.238 4.085 4.320 0.005 0.000 0.218 9 A C 2.478 180.035 177.584 -0.045 0.000 1.188 9 A CA 2.334 54.329 52.037 -0.071 0.000 0.631 9 A CB -1.336 17.658 19.000 -0.011 0.000 0.822 9 A HN 0.586 nan 8.150 nan 0.000 0.447 10 A N -0.401 122.406 122.820 -0.023 0.000 1.908 10 A HA 0.127 4.450 4.320 0.005 0.000 0.218 10 A C 2.530 180.117 177.584 0.005 0.000 1.181 10 A CA 2.353 54.390 52.037 0.000 0.000 0.627 10 A CB -1.062 17.950 19.000 0.021 0.000 0.818 10 A HN 1.151 nan 8.150 nan 0.000 0.445 11 A N -0.707 122.120 122.820 0.011 0.000 1.898 11 A HA -0.086 4.237 4.320 0.005 0.000 0.216 11 A C 2.267 179.890 177.584 0.065 0.000 1.181 11 A CA 1.771 53.850 52.037 0.070 0.000 0.620 11 A CB -0.526 18.495 19.000 0.035 0.000 0.819 11 A HN 0.530 nan 8.150 nan 0.000 0.442 12 M N -0.815 118.725 119.600 -0.099 0.000 2.117 12 M HA -0.158 4.325 4.480 0.005 0.000 0.262 12 M C 2.288 178.525 176.300 -0.104 0.000 1.065 12 M CA 2.087 57.293 55.300 -0.157 0.000 1.114 12 M CB -0.303 32.166 32.600 -0.217 0.000 1.361 12 M HN 0.484 nan 8.290 nan 0.000 0.408 13 K N 0.434 120.797 120.400 -0.061 0.000 2.057 13 K HA -0.184 4.139 4.320 0.005 0.000 0.207 13 K C 2.195 178.765 176.600 -0.051 0.000 1.049 13 K CA 1.344 57.606 56.287 -0.042 0.000 0.931 13 K CB -0.135 32.355 32.500 -0.015 0.000 0.714 13 K HN 0.149 nan 8.250 nan 0.000 0.440 14 R N -0.161 120.306 120.500 -0.055 0.000 2.105 14 R HA -0.143 4.201 4.340 0.005 0.000 0.239 14 R C 0.963 177.122 176.300 -0.234 0.000 1.135 14 R CA 1.788 57.806 56.100 -0.137 0.000 0.967 14 R CB -0.169 30.033 30.300 -0.163 0.000 0.861 14 R HN 0.416 nan 8.270 nan 0.000 0.442 15 H N -1.603 117.397 119.070 -0.117 0.000 2.524 15 H HA 0.206 4.764 4.556 0.004 0.000 0.280 15 H C 0.812 176.034 175.328 -0.176 0.000 1.018 15 H CA 0.634 56.596 56.048 -0.145 0.000 1.165 15 H CB 0.721 30.376 29.762 -0.178 0.000 1.411 15 H HN 0.530 nan 8.280 nan 0.000 0.569 16 G N 0.577 109.335 108.800 -0.070 0.000 2.147 16 G HA2 -0.298 3.665 3.960 0.005 0.000 0.244 16 G HA3 -0.298 3.665 3.960 0.005 0.000 0.244 16 G C 0.915 175.753 174.900 -0.105 0.000 1.005 16 G CA 0.444 45.509 45.100 -0.058 0.000 0.713 16 G HN 0.365 nan 8.290 nan 0.000 0.515 17 L N 1.052 122.128 121.223 -0.244 0.000 2.341 17 L HA 0.289 4.633 4.340 0.005 0.000 0.214 17 L C 1.390 178.121 176.870 -0.232 0.000 1.115 17 L CA 1.197 55.739 54.840 -0.497 0.000 0.820 17 L CB -0.095 41.430 42.059 -0.890 0.000 0.944 17 L HN 0.488 nan 8.230 nan 0.000 0.452 18 D N -0.696 119.674 120.400 -0.050 0.000 2.401 18 D HA -0.043 4.600 4.640 0.005 0.000 0.254 18 D C 0.714 177.111 176.300 0.162 0.000 1.192 18 D CA 0.273 54.332 54.000 0.099 0.000 0.885 18 D CB 0.106 40.945 40.800 0.065 0.000 1.147 18 D HN 0.144 nan 8.370 nan 0.000 0.478 19 N N 1.743 120.598 118.700 0.258 0.000 2.753 19 N HA -0.288 4.455 4.740 0.005 0.000 0.251 19 N C -0.954 174.699 175.510 0.238 0.000 1.097 19 N CA 0.447 53.632 53.050 0.224 0.000 0.786 19 N CB -1.593 36.961 38.487 0.112 0.000 1.137 19 N HN 0.645 nan 8.380 nan 0.000 0.566 20 Y N 2.115 122.549 120.300 0.223 0.000 2.632 20 Y HA 0.006 4.562 4.550 0.009 0.000 0.329 20 Y C 1.396 177.496 175.900 0.334 0.000 1.174 20 Y CA 0.536 58.748 58.100 0.187 0.000 1.469 20 Y CB 0.447 38.926 38.460 0.032 0.000 1.242 20 Y HN 0.047 nan 8.280 nan 0.000 0.540 21 R N 3.830 124.187 120.500 -0.239 0.000 3.741 21 R HA -0.229 4.115 4.340 0.005 0.000 0.292 21 R C 0.976 177.287 176.300 0.018 0.000 1.176 21 R CA 1.067 57.152 56.100 -0.025 0.000 0.794 21 R CB -2.148 28.288 30.300 0.227 0.000 1.213 21 R HN 1.419 nan 8.270 nan 0.000 0.494 22 G N -1.404 107.384 108.800 -0.019 0.000 2.157 22 G HA2 -0.360 3.603 3.960 0.005 0.000 0.248 22 G HA3 -0.360 3.603 3.960 0.005 0.000 0.248 22 G C -0.240 174.534 174.900 -0.210 0.000 0.979 22 G CA 0.403 45.420 45.100 -0.139 0.000 0.650 22 G HN 0.367 nan 8.290 nan 0.000 0.529 23 Y N 2.491 122.858 120.300 0.112 0.000 2.404 23 Y HA 0.512 5.066 4.550 0.006 0.000 0.344 23 Y C 1.315 177.321 175.900 0.176 0.000 0.970 23 Y CA -0.225 57.899 58.100 0.040 0.000 1.180 23 Y CB 1.004 39.316 38.460 -0.247 0.000 1.138 23 Y HN 0.387 nan 8.280 nan 0.000 0.510 24 S N 2.418 118.250 115.700 0.219 0.000 2.569 24 S HA -0.058 4.416 4.470 0.005 0.000 0.274 24 S C 1.208 175.993 174.600 0.309 0.000 1.353 24 S CA -0.720 57.613 58.200 0.223 0.000 1.023 24 S CB 0.700 63.991 63.200 0.153 0.000 0.876 24 S HN 0.768 nan 8.310 nan 0.000 0.540 25 L N 2.782 124.176 121.223 0.285 0.000 2.081 25 L HA 0.055 4.398 4.340 0.005 0.000 0.212 25 L C 2.425 179.449 176.870 0.257 0.000 1.080 25 L CA 2.482 57.501 54.840 0.299 0.000 0.754 25 L CB -1.513 40.650 42.059 0.173 0.000 0.893 25 L HN 0.999 nan 8.230 nan 0.000 0.433 26 G N -0.934 107.998 108.800 0.220 0.000 2.450 26 G HA2 -0.303 3.660 3.960 0.005 0.000 0.220 26 G HA3 -0.303 3.660 3.960 0.005 0.000 0.220 26 G C 1.487 176.497 174.900 0.183 0.000 1.130 26 G CA 0.789 46.039 45.100 0.249 0.000 0.760 26 G HN 0.487 nan 8.290 nan 0.000 0.557 27 N N 0.225 119.008 118.700 0.138 0.000 2.104 27 N HA -0.126 4.617 4.740 0.005 0.000 0.190 27 N C 1.990 177.379 175.510 -0.202 0.000 1.024 27 N CA 1.302 54.379 53.050 0.045 0.000 0.853 27 N CB -0.289 38.174 38.487 -0.039 0.000 1.008 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.120 122.359 121.300 -0.101 0.000 2.381 28 W HA -0.032 4.633 4.660 0.009 0.000 0.301 28 W C 2.376 178.749 176.519 -0.244 0.000 1.205 28 W CA 0.074 57.264 57.345 -0.258 0.000 1.285 28 W CB -0.679 28.639 29.460 -0.236 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.423 119.516 119.914 0.041 0.000 2.358 29 V HA -0.334 3.789 4.120 0.005 0.000 0.246 29 V C 2.198 178.084 176.094 -0.348 0.000 1.047 29 V CA 1.710 63.979 62.300 -0.052 0.000 1.035 29 V CB -1.239 30.617 31.823 0.054 0.000 0.658 29 V HN 0.424 nan 8.190 nan 0.000 0.452 30 c N 0.464 118.697 118.600 -0.613 0.000 2.413 30 c HA -0.154 4.419 4.570 0.005 0.000 0.276 30 c C 3.123 176.871 174.090 -0.569 0.000 1.236 30 c CA 1.023 56.701 56.329 -1.084 0.000 1.735 30 c CB -1.238 40.910 42.510 -0.604 0.000 2.031 30 c HN 0.589 nan 8.230 nan 0.000 0.474 31 A N 0.492 123.172 122.820 -0.233 0.000 1.883 31 A HA -0.002 4.322 4.320 0.005 0.000 0.217 31 A C 2.505 179.961 177.584 -0.214 0.000 1.186 31 A CA 2.667 54.613 52.037 -0.152 0.000 0.624 31 A CB -1.343 17.445 19.000 -0.353 0.000 0.822 31 A HN 0.927 nan 8.150 nan 0.000 0.444 32 A N -0.274 122.416 122.820 -0.217 0.000 1.902 32 A HA -0.178 4.145 4.320 0.005 0.000 0.217 32 A C 2.056 179.466 177.584 -0.290 0.000 1.181 32 A CA 2.509 54.472 52.037 -0.122 0.000 0.623 32 A CB -0.457 18.562 19.000 0.033 0.000 0.818 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 K N -0.491 119.520 120.400 -0.648 0.000 2.020 33 K HA -0.153 4.170 4.320 0.005 0.000 0.212 33 K C 1.268 177.365 176.600 -0.839 0.000 1.050 33 K CA 2.085 57.581 56.287 -1.318 0.000 0.929 33 K CB -0.656 30.751 32.500 -1.822 0.000 0.714 33 K HN 0.383 nan 8.250 nan 0.000 0.443 34 F N 0.972 120.718 119.950 -0.340 0.000 2.569 34 F HA 0.155 4.686 4.527 0.006 0.000 0.295 34 F C 2.065 177.802 175.800 -0.106 0.000 1.115 34 F CA 0.450 58.339 58.000 -0.184 0.000 1.450 34 F CB -0.108 38.813 39.000 -0.131 0.000 1.107 34 F HN 0.072 nan 8.300 nan 0.000 0.563 35 E N -0.141 120.083 120.200 0.040 0.000 2.076 35 E HA -0.072 4.281 4.350 0.005 0.000 0.190 35 E C 1.936 178.554 176.600 0.029 0.000 0.979 35 E CA 1.686 58.128 56.400 0.069 0.000 0.807 35 E CB -0.293 29.458 29.700 0.086 0.000 0.761 35 E HN 0.402 nan 8.360 nan 0.000 0.454 36 S N -0.874 114.806 115.700 -0.033 0.000 2.817 36 S HA 0.092 4.565 4.470 0.005 0.000 0.262 36 S C 0.466 175.032 174.600 -0.056 0.000 1.051 36 S CA 0.178 58.372 58.200 -0.011 0.000 1.185 36 S CB 0.196 63.418 63.200 0.036 0.000 1.152 36 S HN 0.068 nan 8.310 nan 0.000 0.653 37 N N 1.235 119.811 118.700 -0.206 0.000 2.708 37 N HA -0.229 4.514 4.740 0.005 0.000 0.249 37 N C -0.410 174.980 175.510 -0.200 0.000 1.097 37 N CA 0.955 53.802 53.050 -0.339 0.000 0.710 37 N CB -2.303 36.100 38.487 -0.141 0.000 1.032 37 N HN 0.598 nan 8.380 nan 0.000 0.551 38 F N -4.047 115.889 119.950 -0.023 0.000 2.840 38 F HA -0.262 4.267 4.527 0.003 0.000 0.310 38 F C 0.790 176.661 175.800 0.117 0.000 0.688 38 F CA 0.639 58.656 58.000 0.029 0.000 1.286 38 F CB -2.123 36.920 39.000 0.072 0.000 1.612 38 F HN 0.400 nan 8.300 nan 0.000 0.335 39 N N 1.093 119.924 118.700 0.219 0.000 2.426 39 N HA 0.263 5.006 4.740 0.005 0.000 0.257 39 N C 1.236 176.843 175.510 0.162 0.000 1.002 39 N CA 0.709 53.866 53.050 0.178 0.000 0.942 39 N CB 1.223 39.774 38.487 0.106 0.000 1.112 39 N HN 0.241 nan 8.380 nan 0.000 0.499 40 T N 0.795 115.465 114.554 0.193 0.000 2.962 40 T HA -0.126 4.227 4.350 0.005 0.000 0.270 40 T C 0.998 175.772 174.700 0.123 0.000 1.088 40 T CA 1.188 63.385 62.100 0.162 0.000 1.127 40 T CB -0.060 68.919 68.868 0.186 0.000 0.883 40 T HN 0.577 nan 8.240 nan 0.000 0.493 41 Q N 0.849 120.712 119.800 0.106 0.000 2.403 41 Q HA 0.444 4.787 4.340 0.005 0.000 0.203 41 Q C 0.851 176.899 176.000 0.080 0.000 0.932 41 Q CA -0.129 55.728 55.803 0.091 0.000 0.945 41 Q CB 0.085 28.866 28.738 0.071 0.000 1.045 41 Q HN 0.696 nan 8.270 nan 0.000 0.511 42 A N 2.024 124.888 122.820 0.073 0.000 2.546 42 A HA 0.221 4.544 4.320 0.005 0.000 0.243 42 A C 0.419 178.009 177.584 0.010 0.000 1.063 42 A CA 0.361 52.423 52.037 0.042 0.000 0.757 42 A CB 0.027 19.053 19.000 0.043 0.000 0.991 42 A HN 0.232 nan 8.150 nan 0.000 0.503 43 T N 0.728 115.256 114.554 -0.044 0.000 2.893 43 T HA 0.693 5.046 4.350 0.005 0.000 0.293 43 T C -0.932 173.682 174.700 -0.144 0.000 1.027 43 T CA -1.065 60.932 62.100 -0.173 0.000 0.988 43 T CB 1.480 70.223 68.868 -0.209 0.000 1.043 43 T HN 0.573 nan 8.240 nan 0.000 0.461 44 N N 1.297 119.886 118.700 -0.185 0.000 2.336 44 N HA 0.368 5.111 4.740 0.005 0.000 0.290 44 N C -1.163 174.275 175.510 -0.120 0.000 1.058 44 N CA -0.765 52.220 53.050 -0.108 0.000 0.865 44 N CB 2.947 41.403 38.487 -0.051 0.000 1.581 44 N HN 0.581 nan 8.380 nan 0.000 0.480 45 R N 1.134 121.584 120.500 -0.083 0.000 2.438 45 R HA 0.247 4.590 4.340 0.005 0.000 0.287 45 R C -0.357 175.923 176.300 -0.033 0.000 1.077 45 R CA -0.008 56.056 56.100 -0.061 0.000 1.034 45 R CB 0.228 30.503 30.300 -0.040 0.000 0.993 45 R HN 0.545 nan 8.270 nan 0.000 0.459 46 N N 0.100 118.787 118.700 -0.022 0.000 2.508 46 N HA 0.096 4.839 4.740 0.005 0.000 0.285 46 N C 0.633 176.139 175.510 -0.006 0.000 1.144 46 N CA -0.105 52.942 53.050 -0.005 0.000 0.978 46 N CB 1.397 39.889 38.487 0.007 0.000 1.180 46 N HN 0.736 nan 8.380 nan 0.000 0.484 47 T N -2.472 112.082 114.554 -0.001 0.000 2.849 47 T HA -0.216 4.137 4.350 0.005 0.000 0.270 47 T C 1.120 175.816 174.700 -0.007 0.000 1.066 47 T CA 1.369 63.468 62.100 -0.003 0.000 1.130 47 T CB -0.318 68.550 68.868 0.000 0.000 0.864 47 T HN 0.688 nan 8.240 nan 0.000 0.481 48 D N 1.090 121.485 120.400 -0.008 0.000 2.349 48 D HA 0.196 4.839 4.640 0.005 0.000 0.224 48 D C 1.706 177.991 176.300 -0.025 0.000 1.029 48 D CA 0.709 54.699 54.000 -0.017 0.000 0.879 48 D CB -0.772 40.017 40.800 -0.019 0.000 0.906 48 D HN 0.640 nan 8.370 nan 0.000 0.528 49 G N -0.011 108.778 108.800 -0.019 0.000 2.195 49 G HA2 -0.291 3.672 3.960 0.005 0.000 0.246 49 G HA3 -0.291 3.672 3.960 0.005 0.000 0.246 49 G C 0.498 175.390 174.900 -0.014 0.000 0.984 49 G CA 0.465 45.555 45.100 -0.018 0.000 0.633 49 G HN 0.824 nan 8.290 nan 0.000 0.525 50 S N -0.409 115.282 115.700 -0.016 0.000 2.617 50 S HA 0.721 5.194 4.470 0.005 0.000 0.259 50 S C 0.075 174.684 174.600 0.015 0.000 1.301 50 S CA 0.782 58.985 58.200 0.004 0.000 0.984 50 S CB 1.836 65.031 63.200 -0.008 0.000 0.954 50 S HN 0.751 nan 8.310 nan 0.000 0.572 51 T N 1.012 115.597 114.554 0.052 0.000 2.900 51 T HA 0.500 4.853 4.350 0.005 0.000 0.295 51 T C -1.660 172.984 174.700 -0.094 0.000 1.044 51 T CA -0.675 61.373 62.100 -0.087 0.000 0.995 51 T CB 1.509 70.254 68.868 -0.205 0.000 1.072 51 T HN 0.609 nan 8.240 nan 0.000 0.473 52 D N 1.217 121.494 120.400 -0.205 0.000 2.168 52 D HA 0.470 5.113 4.640 0.005 0.000 0.246 52 D C -1.023 175.111 176.300 -0.277 0.000 1.050 52 D CA -0.013 53.948 54.000 -0.065 0.000 0.857 52 D CB 0.925 41.735 40.800 0.017 0.000 1.169 52 D HN 0.396 nan 8.370 nan 0.000 0.453 53 Y N 0.492 120.850 120.300 0.095 0.000 2.376 53 Y HA 0.540 5.095 4.550 0.009 0.000 0.340 53 Y C 1.075 177.025 175.900 0.084 0.000 0.965 53 Y CA -0.416 57.732 58.100 0.081 0.000 1.078 53 Y CB 2.085 40.589 38.460 0.073 0.000 1.193 53 Y HN 0.630 nan 8.280 nan 0.000 0.452 54 G N 1.662 110.582 108.800 0.200 0.000 2.698 54 G HA2 -0.250 3.714 3.960 0.005 0.000 0.225 54 G HA3 -0.250 3.714 3.960 0.005 0.000 0.225 54 G C 0.728 175.695 174.900 0.112 0.000 1.345 54 G CA -0.253 44.938 45.100 0.151 0.000 0.871 54 G HN 1.054 nan 8.290 nan 0.000 0.540 55 I N -2.041 118.577 120.570 0.081 0.000 2.423 55 I HA 0.068 4.242 4.170 0.005 0.000 0.254 55 I C 2.011 178.149 176.117 0.035 0.000 1.151 55 I CA 1.832 63.162 61.300 0.049 0.000 1.421 55 I CB -0.313 37.675 38.000 -0.021 0.000 1.079 55 I HN 0.293 nan 8.210 nan 0.000 0.431 56 L N 0.755 122.020 121.223 0.070 0.000 2.857 56 L HA 0.248 4.591 4.340 0.005 0.000 0.249 56 L C 0.094 177.162 176.870 0.331 0.000 1.172 56 L CA -0.144 54.775 54.840 0.130 0.000 0.980 56 L CB 0.032 42.143 42.059 0.086 0.000 1.299 56 L HN 0.223 nan 8.230 nan 0.000 0.535 57 Q N 0.976 120.914 119.800 0.231 0.000 2.439 57 Q HA -0.185 4.158 4.340 0.005 0.000 0.325 57 Q C -0.151 176.004 176.000 0.258 0.000 1.372 57 Q CA 0.946 56.881 55.803 0.220 0.000 0.909 57 Q CB -1.677 27.175 28.738 0.191 0.000 1.167 57 Q HN 0.503 nan 8.270 nan 0.000 0.418 58 I N 0.988 121.721 120.570 0.271 0.000 2.496 58 I HA 0.032 4.205 4.170 0.005 0.000 0.285 58 I C 1.155 177.473 176.117 0.336 0.000 1.080 58 I CA 0.175 61.622 61.300 0.245 0.000 1.404 58 I CB 0.549 38.668 38.000 0.199 0.000 1.403 58 I HN 0.191 nan 8.210 nan 0.000 0.539 59 N N 3.036 121.965 118.700 0.382 0.000 2.479 59 N HA 0.065 4.809 4.740 0.005 0.000 0.285 59 N C 1.056 176.772 175.510 0.343 0.000 1.075 59 N CA -0.349 52.909 53.050 0.347 0.000 0.967 59 N CB 0.972 39.648 38.487 0.314 0.000 1.137 59 N HN 0.674 nan 8.380 nan 0.000 0.472 60 S N 2.984 118.844 115.700 0.267 0.000 2.515 60 S HA -0.063 4.410 4.470 0.005 0.000 0.231 60 S C 1.847 176.435 174.600 -0.020 0.000 0.987 60 S CA 0.027 58.322 58.200 0.158 0.000 0.936 60 S CB -0.061 63.265 63.200 0.210 0.000 0.766 60 S HN 0.567 nan 8.310 nan 0.000 0.528 61 R N 0.394 120.841 120.500 -0.087 0.000 2.096 61 R HA -0.025 4.318 4.340 0.005 0.000 0.235 61 R C 0.846 176.704 176.300 -0.736 0.000 1.127 61 R CA 1.649 57.512 56.100 -0.395 0.000 0.968 61 R CB -0.489 29.602 30.300 -0.349 0.000 0.861 61 R HN 0.695 nan 8.270 nan 0.000 0.440 62 W N -2.987 118.110 121.300 -0.338 0.000 3.097 62 W HA 0.150 4.812 4.660 0.003 0.000 0.245 62 W C 1.429 177.519 176.519 -0.716 0.000 1.120 62 W CA -0.652 56.248 57.345 -0.741 0.000 1.468 62 W CB -0.202 28.421 29.460 -1.395 0.000 0.851 62 W HN -0.009 nan 8.180 nan 0.000 0.692 63 W N -0.323 121.090 121.300 0.189 0.000 2.871 63 W HA 0.270 4.931 4.660 0.002 0.000 0.267 63 W C 0.705 177.256 176.519 0.052 0.000 1.180 63 W CA -0.007 57.408 57.345 0.117 0.000 1.463 63 W CB -0.034 29.483 29.460 0.096 0.000 0.966 63 W HN -0.316 nan 8.180 nan 0.000 0.605 64 c N -0.606 118.113 118.600 0.198 0.000 3.171 64 c HA 0.668 5.241 4.570 0.005 0.000 0.308 64 c C -0.595 173.488 174.090 -0.011 0.000 1.334 64 c CA -1.347 55.023 56.329 0.068 0.000 1.473 64 c CB 0.962 43.479 42.510 0.011 0.000 1.866 64 c HN 0.160 nan 8.230 nan 0.000 0.465 65 N N 0.911 119.581 118.700 -0.050 0.000 2.422 65 N HA 0.454 5.198 4.740 0.005 0.000 0.266 65 N C 0.173 175.621 175.510 -0.103 0.000 1.007 65 N CA -0.024 52.988 53.050 -0.063 0.000 0.941 65 N CB 0.985 39.444 38.487 -0.046 0.000 1.115 65 N HN 0.858 nan 8.380 nan 0.000 0.492 66 D N 2.174 122.529 120.400 -0.075 0.000 2.469 66 D HA 0.184 4.827 4.640 0.005 0.000 0.213 66 D C 1.086 177.378 176.300 -0.013 0.000 1.135 66 D CA 0.190 54.154 54.000 -0.059 0.000 0.834 66 D CB -0.362 40.444 40.800 0.010 0.000 1.009 66 D HN 0.677 nan 8.370 nan 0.000 0.507 67 G N 2.052 110.839 108.800 -0.021 0.000 2.175 67 G HA2 -0.391 3.572 3.960 0.005 0.000 0.265 67 G HA3 -0.391 3.572 3.960 0.005 0.000 0.265 67 G C 0.864 175.759 174.900 -0.008 0.000 0.979 67 G CA 0.629 45.719 45.100 -0.016 0.000 0.663 67 G HN 0.672 nan 8.290 nan 0.000 0.533 68 R N -1.211 119.289 120.500 0.002 0.000 2.592 68 R HA 0.391 4.734 4.340 0.005 0.000 0.439 68 R C -0.328 175.968 176.300 -0.006 0.000 0.995 68 R CA 0.238 56.340 56.100 0.003 0.000 1.141 68 R CB 0.023 30.336 30.300 0.021 0.000 1.495 68 R HN 0.141 nan 8.270 nan 0.000 0.579 69 T N 3.055 117.595 114.554 -0.023 0.000 3.253 69 T HA 0.334 4.687 4.350 0.005 0.000 0.391 69 T C -2.645 172.004 174.700 -0.084 0.000 1.527 69 T CA -1.531 60.539 62.100 -0.049 0.000 1.268 69 T CB 1.480 70.318 68.868 -0.050 0.000 1.126 69 T HN 0.030 nan 8.240 nan 0.000 0.620 70 P HA 0.286 nan 4.420 nan 0.000 0.263 70 P C 1.110 178.339 177.300 -0.119 0.000 1.195 70 P CA 0.911 63.962 63.100 -0.082 0.000 0.762 70 P CB 0.367 32.030 31.700 -0.062 0.000 0.799 71 G N 1.870 110.593 108.800 -0.129 0.000 2.176 71 G HA2 -0.223 3.741 3.960 0.005 0.000 0.232 71 G HA3 -0.223 3.741 3.960 0.005 0.000 0.232 71 G C 0.413 175.162 174.900 -0.251 0.000 0.986 71 G CA 0.198 45.202 45.100 -0.161 0.000 0.643 71 G HN 0.772 nan 8.290 nan 0.000 0.522 72 S N -0.062 115.480 115.700 -0.263 0.000 2.655 72 S HA 0.848 5.322 4.470 0.005 0.000 0.265 72 S C 0.597 175.008 174.600 -0.315 0.000 1.240 72 S CA -0.482 57.486 58.200 -0.387 0.000 0.986 72 S CB 1.772 64.788 63.200 -0.306 0.000 0.985 72 S HN 0.508 nan 8.310 nan 0.000 0.562 73 R N 0.363 120.645 120.500 -0.363 0.000 2.893 73 R HA 0.489 4.832 4.340 0.005 0.000 0.245 73 R C -0.782 175.451 176.300 -0.112 0.000 1.192 73 R CA -0.810 55.185 56.100 -0.176 0.000 1.077 73 R CB 0.118 30.376 30.300 -0.070 0.000 1.253 73 R HN 0.787 nan 8.270 nan 0.000 0.505 74 N N 0.888 119.564 118.700 -0.040 0.000 2.687 74 N HA 0.161 4.904 4.740 0.005 0.000 0.275 74 N C 0.084 175.630 175.510 0.060 0.000 1.789 74 N CA -0.011 53.047 53.050 0.012 0.000 0.806 74 N CB 0.087 38.573 38.487 -0.001 0.000 1.256 74 N HN 0.525 nan 8.380 nan 0.000 0.500 75 L N -0.645 120.631 121.223 0.088 0.000 2.376 75 L HA 0.031 4.375 4.340 0.005 0.000 0.219 75 L C 1.248 178.263 176.870 0.241 0.000 1.133 75 L CA 0.667 55.593 54.840 0.144 0.000 0.816 75 L CB -0.053 42.046 42.059 0.066 0.000 0.933 75 L HN 0.448 nan 8.230 nan 0.000 0.449 76 c N -0.092 118.670 118.600 0.270 0.000 2.697 76 c HA 0.131 4.705 4.570 0.005 0.000 0.267 76 c C 0.990 175.142 174.090 0.103 0.000 1.278 76 c CA -0.638 55.806 56.329 0.191 0.000 1.708 76 c CB -1.326 41.299 42.510 0.192 0.000 1.860 76 c HN 0.605 nan 8.230 nan 0.000 0.589 77 N N 1.703 120.454 118.700 0.085 0.000 2.725 77 N HA -0.185 4.558 4.740 0.005 0.000 0.251 77 N C -0.574 174.953 175.510 0.028 0.000 1.031 77 N CA 1.475 54.553 53.050 0.046 0.000 0.720 77 N CB -1.386 37.125 38.487 0.041 0.000 0.930 77 N HN 0.753 nan 8.380 nan 0.000 0.543 78 I N -4.119 116.465 120.570 0.024 0.000 2.802 78 I HA 0.617 4.790 4.170 0.005 0.000 0.298 78 I C -2.707 173.393 176.117 -0.028 0.000 1.176 78 I CA -2.392 58.908 61.300 -0.000 0.000 1.025 78 I CB 2.826 40.827 38.000 0.002 0.000 1.243 78 I HN -0.298 nan 8.210 nan 0.000 0.424 79 P HA 0.113 nan 4.420 nan 0.000 0.271 79 P C 0.543 177.751 177.300 -0.154 0.000 1.216 79 P CA -0.127 62.919 63.100 -0.089 0.000 0.771 79 P CB 1.059 32.718 31.700 -0.070 0.000 0.864 80 c N 1.873 120.300 118.600 -0.289 0.000 2.411 80 c HA -0.141 4.432 4.570 0.005 0.000 0.279 80 c C 2.969 176.793 174.090 -0.443 0.000 1.288 80 c CA 1.734 57.727 56.329 -0.560 0.000 1.764 80 c CB -1.886 39.818 42.510 -1.343 0.000 1.974 80 c HN 0.720 nan 8.230 nan 0.000 0.498 81 S N 2.111 117.647 115.700 -0.273 0.000 2.402 81 S HA -0.180 4.293 4.470 0.005 0.000 0.233 81 S C 1.922 176.496 174.600 -0.044 0.000 1.030 81 S CA 1.497 59.638 58.200 -0.098 0.000 1.003 81 S CB -0.553 62.617 63.200 -0.050 0.000 0.813 81 S HN 0.666 nan 8.310 nan 0.000 0.477 82 A N 1.531 124.317 122.820 -0.057 0.000 2.070 82 A HA 0.215 4.539 4.320 0.005 0.000 0.220 82 A C 2.133 179.712 177.584 -0.009 0.000 1.159 82 A CA 1.090 53.111 52.037 -0.026 0.000 0.656 82 A CB -0.720 18.263 19.000 -0.029 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.765 120.453 121.223 -0.007 0.000 2.599 83 L HA 0.089 4.432 4.340 0.005 0.000 0.230 83 L C 1.222 178.142 176.870 0.084 0.000 1.141 83 L CA 0.184 55.047 54.840 0.039 0.000 0.877 83 L CB -0.101 42.001 42.059 0.071 0.000 1.009 83 L HN 0.364 nan 8.230 nan 0.000 0.447 84 L N -1.848 119.423 121.223 0.081 0.000 2.693 84 L HA 0.167 4.510 4.340 0.005 0.000 0.235 84 L C 1.227 178.143 176.870 0.076 0.000 1.127 84 L CA -0.172 54.730 54.840 0.102 0.000 0.914 84 L CB 0.291 42.424 42.059 0.125 0.000 1.193 84 L HN 0.045 nan 8.230 nan 0.000 0.502 85 S N 0.131 115.863 115.700 0.054 0.000 2.573 85 S HA -0.008 4.465 4.470 0.005 0.000 0.277 85 S C 1.587 176.229 174.600 0.071 0.000 1.346 85 S CA 0.256 58.484 58.200 0.047 0.000 1.034 85 S CB 1.086 64.302 63.200 0.026 0.000 0.879 85 S HN 0.420 nan 8.310 nan 0.000 0.528 86 S N 2.109 117.846 115.700 0.060 0.000 2.419 86 S HA -0.087 4.386 4.470 0.005 0.000 0.233 86 S C 0.571 175.243 174.600 0.121 0.000 1.016 86 S CA 0.708 58.952 58.200 0.072 0.000 0.974 86 S CB -0.341 62.864 63.200 0.007 0.000 0.786 86 S HN 0.814 nan 8.310 nan 0.000 0.492 87 D N 1.860 122.305 120.400 0.076 0.000 2.295 87 D HA 0.146 4.789 4.640 0.005 0.000 0.248 87 D C 1.111 177.407 176.300 -0.007 0.000 1.154 87 D CA -0.409 53.629 54.000 0.062 0.000 0.857 87 D CB 0.981 41.806 40.800 0.042 0.000 1.117 87 D HN 0.499 nan 8.370 nan 0.000 0.468 88 I N 1.190 121.704 120.570 -0.093 0.000 3.564 88 I HA -0.039 4.134 4.170 0.005 0.000 0.294 88 I C 1.258 177.154 176.117 -0.368 0.000 1.289 88 I CA -0.161 60.997 61.300 -0.237 0.000 1.325 88 I CB -0.110 37.686 38.000 -0.340 0.000 1.039 88 I HN 0.107 nan 8.210 nan 0.000 0.474 89 T N 1.988 116.331 114.554 -0.350 0.000 2.635 89 T HA -0.235 4.119 4.350 0.005 0.000 0.267 89 T C 2.158 176.755 174.700 -0.170 0.000 1.040 89 T CA 2.220 64.156 62.100 -0.275 0.000 1.156 89 T CB -0.313 68.524 68.868 -0.052 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.430 90 A N 1.097 123.852 122.820 -0.107 0.000 1.902 90 A HA -0.107 4.216 4.320 0.005 0.000 0.217 90 A C 2.646 180.179 177.584 -0.086 0.000 1.181 90 A CA 2.078 54.072 52.037 -0.072 0.000 0.623 90 A CB -0.938 18.038 19.000 -0.039 0.000 0.818 90 A HN 0.441 nan 8.150 nan 0.000 0.443 91 S N -0.578 115.061 115.700 -0.101 0.000 2.368 91 S HA -0.128 4.345 4.470 0.005 0.000 0.225 91 S C 1.922 176.423 174.600 -0.165 0.000 1.030 91 S CA 1.444 59.588 58.200 -0.094 0.000 0.999 91 S CB -0.438 62.712 63.200 -0.083 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.869 122.629 119.914 -0.256 0.000 2.295 92 V HA -0.174 3.949 4.120 0.005 0.000 0.246 92 V C 2.147 178.053 176.094 -0.315 0.000 1.049 92 V CA 1.624 63.716 62.300 -0.347 0.000 1.024 92 V CB -0.837 30.752 31.823 -0.390 0.000 0.648 92 V HN 0.407 nan 8.190 nan 0.000 0.447 93 N N -0.456 118.112 118.700 -0.220 0.000 2.104 93 N HA -0.203 4.540 4.740 0.005 0.000 0.190 93 N C 1.862 177.280 175.510 -0.152 0.000 1.024 93 N CA 1.871 54.817 53.050 -0.173 0.000 0.853 93 N CB -0.947 37.482 38.487 -0.096 0.000 1.008 93 N HN 0.568 nan 8.380 nan 0.000 0.424 94 c N 0.839 119.370 118.600 -0.117 0.000 2.446 94 c HA 0.169 4.742 4.570 0.005 0.000 0.277 94 c C 2.758 176.748 174.090 -0.166 0.000 1.275 94 c CA 0.899 57.171 56.329 -0.095 0.000 1.727 94 c CB -1.252 41.239 42.510 -0.032 0.000 2.010 94 c HN 0.473 nan 8.230 nan 0.000 0.486 95 A N 0.384 123.129 122.820 -0.125 0.000 1.940 95 A HA -0.209 4.114 4.320 0.005 0.000 0.219 95 A C 2.176 179.721 177.584 -0.064 0.000 1.176 95 A CA 1.906 53.952 52.037 0.014 0.000 0.631 95 A CB -0.587 18.386 19.000 -0.045 0.000 0.814 95 A HN 0.774 nan 8.150 nan 0.000 0.446 96 K N -0.468 119.749 120.400 -0.305 0.000 2.097 96 K HA -0.172 4.151 4.320 0.005 0.000 0.206 96 K C 2.183 178.757 176.600 -0.043 0.000 1.049 96 K CA 1.667 57.724 56.287 -0.384 0.000 0.933 96 K CB -0.128 31.940 32.500 -0.720 0.000 0.717 96 K HN 0.543 nan 8.250 nan 0.000 0.442 97 K N 1.289 121.633 120.400 -0.092 0.000 2.057 97 K HA -0.089 4.234 4.320 0.005 0.000 0.206 97 K C 1.997 178.492 176.600 -0.176 0.000 1.050 97 K CA 1.034 57.293 56.287 -0.047 0.000 0.935 97 K CB -0.016 32.483 32.500 -0.001 0.000 0.715 97 K HN 0.013 nan 8.250 nan 0.000 0.439 98 I N 0.443 120.716 120.570 -0.495 0.000 2.163 98 I HA -0.255 3.918 4.170 0.005 0.000 0.243 98 I C 2.246 178.200 176.117 -0.271 0.000 1.085 98 I CA 0.974 61.792 61.300 -0.804 0.000 1.347 98 I CB -0.237 37.068 38.000 -1.157 0.000 1.044 98 I HN 0.049 nan 8.210 nan 0.000 0.408 99 V N -0.127 119.809 119.914 0.037 0.000 3.141 99 V HA -0.145 3.978 4.120 0.005 0.000 0.265 99 V C 1.919 178.121 176.094 0.180 0.000 1.126 99 V CA 1.789 64.207 62.300 0.197 0.000 1.141 99 V CB -0.146 31.958 31.823 0.469 0.000 0.743 99 V HN 0.368 nan 8.190 nan 0.000 0.492 100 S N -0.620 115.174 115.700 0.156 0.000 2.556 100 S HA 0.011 4.484 4.470 0.005 0.000 0.216 100 S C 1.310 175.963 174.600 0.088 0.000 0.970 100 S CA 0.546 58.832 58.200 0.142 0.000 0.912 100 S CB 0.056 63.359 63.200 0.172 0.000 0.790 100 S HN 0.747 nan 8.310 nan 0.000 0.504 101 D N 0.911 121.349 120.400 0.062 0.000 2.347 101 D HA 0.133 4.776 4.640 0.005 0.000 0.215 101 D C 1.472 177.791 176.300 0.031 0.000 0.976 101 D CA 1.122 55.163 54.000 0.067 0.000 0.884 101 D CB 0.005 40.873 40.800 0.113 0.000 0.915 101 D HN 0.429 nan 8.370 nan 0.000 0.526 102 G N -0.368 108.452 108.800 0.033 0.000 3.006 102 G HA2 -0.199 3.764 3.960 0.005 0.000 0.195 102 G HA3 -0.199 3.764 3.960 0.005 0.000 0.195 102 G C 0.788 175.708 174.900 0.034 0.000 1.034 102 G CA -0.089 45.026 45.100 0.026 0.000 0.807 102 G HN 0.209 nan 8.290 nan 0.000 0.469 103 N N 1.792 120.507 118.700 0.025 0.000 2.214 103 N HA 0.389 5.132 4.740 0.005 0.000 0.214 103 N C 1.459 177.000 175.510 0.052 0.000 1.132 103 N CA 1.251 54.325 53.050 0.039 0.000 0.856 103 N CB 1.177 39.677 38.487 0.023 0.000 1.020 103 N HN 1.215 nan 8.380 nan 0.000 0.509 104 G N 2.011 110.847 108.800 0.059 0.000 2.566 104 G HA2 -0.353 3.610 3.960 0.005 0.000 0.280 104 G HA3 -0.353 3.610 3.960 0.005 0.000 0.280 104 G C 0.764 175.548 174.900 -0.193 0.000 1.225 104 G CA 0.331 45.471 45.100 0.067 0.000 0.966 104 G HN 0.259 nan 8.290 nan 0.000 0.560 105 M N 1.618 120.807 119.600 -0.685 0.000 2.659 105 M HA 0.048 4.532 4.480 0.005 0.000 0.243 105 M C 1.978 178.126 176.300 -0.254 0.000 1.111 105 M CA 0.423 55.181 55.300 -0.903 0.000 1.070 105 M CB -0.336 30.762 32.600 -2.504 0.000 1.525 105 M HN 0.472 nan 8.290 nan 0.000 0.517 106 N N 1.169 119.882 118.700 0.022 0.000 2.443 106 N HA -0.092 4.651 4.740 0.005 0.000 0.184 106 N C 1.660 177.244 175.510 0.125 0.000 1.037 106 N CA 1.106 54.314 53.050 0.263 0.000 0.896 106 N CB -0.043 38.579 38.487 0.226 0.000 0.959 106 N HN 0.366 nan 8.380 nan 0.000 0.442 107 A N 0.582 123.375 122.820 -0.044 0.000 1.978 107 A HA -0.128 4.195 4.320 0.005 0.000 0.220 107 A C 0.748 178.164 177.584 -0.280 0.000 1.170 107 A CA 0.658 52.542 52.037 -0.255 0.000 0.636 107 A CB -0.295 18.348 19.000 -0.596 0.000 0.810 107 A HN 0.310 nan 8.150 nan 0.000 0.448 108 W N 0.349 121.650 121.300 0.001 0.000 2.367 108 W HA 0.378 5.039 4.660 0.001 0.000 0.329 108 W C 0.625 177.226 176.519 0.136 0.000 1.066 108 W CA -0.788 56.590 57.345 0.055 0.000 1.435 108 W CB 0.893 30.359 29.460 0.011 0.000 1.296 108 W HN 0.002 nan 8.180 nan 0.000 0.401 109 V N 3.735 123.795 119.914 0.243 0.000 2.407 109 V HA -0.321 3.802 4.120 0.005 0.000 0.248 109 V C 2.319 178.518 176.094 0.174 0.000 1.055 109 V CA 2.538 64.946 62.300 0.180 0.000 1.049 109 V CB -0.914 30.973 31.823 0.107 0.000 0.662 109 V HN 0.677 nan 8.190 nan 0.000 0.455 110 A N -0.949 121.990 122.820 0.198 0.000 1.933 110 A HA -0.286 4.037 4.320 0.005 0.000 0.218 110 A C 1.943 179.623 177.584 0.160 0.000 1.175 110 A CA 1.930 54.052 52.037 0.142 0.000 0.628 110 A CB -0.863 18.239 19.000 0.171 0.000 0.814 110 A HN 0.758 nan 8.150 nan 0.000 0.444 111 W N 0.546 121.896 121.300 0.084 0.000 2.355 111 W HA -0.182 4.482 4.660 0.006 0.000 0.309 111 W C 2.415 178.946 176.519 0.021 0.000 1.206 111 W CA 2.047 59.404 57.345 0.019 0.000 1.284 111 W CB -0.204 29.223 29.460 -0.053 0.000 1.145 111 W HN 0.292 nan 8.180 nan 0.000 0.502 112 R N 0.218 120.819 120.500 0.169 0.000 2.091 112 R HA -0.195 4.148 4.340 0.005 0.000 0.238 112 R C 1.773 177.944 176.300 -0.214 0.000 1.136 112 R CA 1.996 58.043 56.100 -0.087 0.000 0.959 112 R CB -0.601 29.782 30.300 0.140 0.000 0.856 112 R HN 0.173 nan 8.270 nan 0.000 0.437 113 N N -0.109 118.522 118.700 -0.116 0.000 2.416 113 N HA -0.030 4.713 4.740 0.005 0.000 0.177 113 N C 0.972 176.364 175.510 -0.197 0.000 1.036 113 N CA 0.883 53.853 53.050 -0.132 0.000 0.901 113 N CB 0.276 38.713 38.487 -0.083 0.000 0.976 113 N HN 0.307 nan 8.380 nan 0.000 0.444 114 R N -1.719 118.639 120.500 -0.238 0.000 2.513 114 R HA 0.324 4.667 4.340 0.005 0.000 0.245 114 R C 0.995 177.191 176.300 -0.174 0.000 0.908 114 R CA 0.045 55.971 56.100 -0.290 0.000 1.023 114 R CB 0.519 30.469 30.300 -0.583 0.000 1.338 114 R HN 0.109 nan 8.270 nan 0.000 0.575 115 c N 0.506 118.928 118.600 -0.297 0.000 2.553 115 c HA 0.189 4.763 4.570 0.005 0.000 0.447 115 c C 0.956 174.716 174.090 -0.549 0.000 1.351 115 c CA -0.483 55.663 56.329 -0.304 0.000 2.354 115 c CB 0.148 42.471 42.510 -0.312 0.000 2.905 115 c HN 0.258 nan 8.230 nan 0.000 0.554 116 K N 1.263 120.996 120.400 -1.112 0.000 2.491 116 K HA 0.298 4.622 4.320 0.005 0.000 0.279 116 K C 1.183 177.552 176.600 -0.385 0.000 1.026 116 K CA 1.315 56.992 56.287 -1.016 0.000 1.070 116 K CB -0.197 31.544 32.500 -1.266 0.000 0.887 116 K HN 0.645 nan 8.250 nan 0.000 0.481 117 G N 2.416 111.109 108.800 -0.179 0.000 2.225 117 G HA2 -0.332 3.631 3.960 0.005 0.000 0.254 117 G HA3 -0.332 3.631 3.960 0.005 0.000 0.254 117 G C 0.293 175.172 174.900 -0.036 0.000 0.988 117 G CA 0.642 45.699 45.100 -0.073 0.000 0.625 117 G HN 0.880 nan 8.290 nan 0.000 0.527 118 T N -1.673 112.860 114.554 -0.035 0.000 2.770 118 T HA 0.483 4.836 4.350 0.005 0.000 0.281 118 T C 0.200 174.940 174.700 0.066 0.000 0.981 118 T CA 0.442 62.555 62.100 0.021 0.000 0.955 118 T CB 1.540 70.441 68.868 0.056 0.000 1.060 118 T HN 0.136 nan 8.240 nan 0.000 0.531 119 D N 0.939 121.382 120.400 0.071 0.000 2.545 119 D HA 0.100 4.743 4.640 0.005 0.000 0.227 119 D C 1.538 177.917 176.300 0.131 0.000 1.150 119 D CA -0.342 53.701 54.000 0.071 0.000 1.046 119 D CB -0.542 40.273 40.800 0.026 0.000 1.098 119 D HN 0.508 nan 8.370 nan 0.000 0.502 120 V N 0.957 120.989 119.914 0.197 0.000 2.809 120 V HA -0.137 3.987 4.120 0.005 0.000 0.256 120 V C 2.045 178.325 176.094 0.310 0.000 1.080 120 V CA 0.858 63.369 62.300 0.352 0.000 1.102 120 V CB -0.415 31.593 31.823 0.309 0.000 0.705 120 V HN 0.378 nan 8.190 nan 0.000 0.475 121 Q N 1.299 121.202 119.800 0.173 0.000 2.234 121 Q HA -0.181 4.163 4.340 0.005 0.000 0.206 121 Q C 2.213 178.263 176.000 0.083 0.000 0.980 121 Q CA 2.039 57.919 55.803 0.129 0.000 0.869 121 Q CB -0.386 28.401 28.738 0.081 0.000 0.912 121 Q HN 0.754 nan 8.270 nan 0.000 0.436 122 A N -0.345 122.478 122.820 0.006 0.000 1.986 122 A HA -0.194 4.129 4.320 0.005 0.000 0.220 122 A C 1.677 179.149 177.584 -0.187 0.000 1.171 122 A CA 1.325 53.276 52.037 -0.144 0.000 0.640 122 A CB -1.238 17.590 19.000 -0.285 0.000 0.811 122 A HN 0.578 nan 8.150 nan 0.000 0.451 123 W N 0.059 121.394 121.300 0.057 0.000 2.421 123 W HA 0.008 4.673 4.660 0.007 0.000 0.270 123 W C 1.706 178.253 176.519 0.046 0.000 1.233 123 W CA 1.013 58.396 57.345 0.062 0.000 1.226 123 W CB -0.152 29.354 29.460 0.076 0.000 1.121 123 W HN 0.530 nan 8.180 nan 0.000 0.579 124 I N -2.378 118.316 120.570 0.208 0.000 4.025 124 I HA 0.345 4.518 4.170 0.005 0.000 0.336 124 I C 0.915 177.074 176.117 0.069 0.000 1.390 124 I CA -0.643 60.736 61.300 0.131 0.000 1.099 124 I CB -0.319 37.755 38.000 0.125 0.000 1.049 124 I HN -0.340 nan 8.210 nan 0.000 0.394 125 R N 2.269 122.793 120.500 0.040 0.000 2.502 125 R HA 0.250 4.593 4.340 0.005 0.000 0.292 125 R C 1.367 177.673 176.300 0.010 0.000 0.998 125 R CA 1.608 57.714 56.100 0.010 0.000 1.056 125 R CB 0.222 30.506 30.300 -0.026 0.000 0.939 125 R HN 0.608 nan 8.270 nan 0.000 0.411 126 G N 2.679 111.485 108.800 0.011 0.000 2.184 126 G HA2 -0.322 3.641 3.960 0.005 0.000 0.264 126 G HA3 -0.322 3.641 3.960 0.005 0.000 0.264 126 G C 0.081 174.990 174.900 0.015 0.000 0.975 126 G CA 0.205 45.311 45.100 0.010 0.000 0.642 126 G HN 0.675 nan 8.290 nan 0.000 0.536 127 c N 0.782 119.396 118.600 0.023 0.000 2.527 127 c HA 0.590 5.163 4.570 0.005 0.000 0.396 127 c C 1.222 175.323 174.090 0.019 0.000 1.289 127 c CA -0.732 55.610 56.329 0.023 0.000 2.047 127 c CB 0.687 43.215 42.510 0.030 0.000 2.568 127 c HN 0.560 nan 8.230 nan 0.000 0.573 128 R N 2.764 123.272 120.500 0.015 0.000 2.288 128 R HA 0.533 4.876 4.340 0.005 0.000 0.330 128 R C -0.796 175.511 176.300 0.012 0.000 1.069 128 R CA 0.096 56.203 56.100 0.012 0.000 0.941 128 R CB -0.015 30.291 30.300 0.009 0.000 0.998 128 R HN 0.718 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.343 4.340 0.005 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502