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 1iee_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 0.000 176.644 176.600 0.074 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.109 0.000 1.064 2 V N 5.411 125.351 119.914 0.042 0.000 2.320 2 V HA 0.350 4.464 4.120 -0.010 0.000 0.265 2 V C -0.157 176.000 176.094 0.105 0.000 1.048 2 V CA -0.472 61.907 62.300 0.132 0.000 0.865 2 V CB -0.179 31.711 31.823 0.111 0.000 1.043 2 V HN 0.541 nan 8.190 nan 0.000 0.474 3 F N 2.882 122.869 119.950 0.062 0.000 2.506 3 F HA 0.456 4.986 4.527 0.006 0.000 0.351 3 F C 1.437 177.210 175.800 -0.044 0.000 1.136 3 F CA 0.713 58.696 58.000 -0.027 0.000 1.298 3 F CB 0.624 39.552 39.000 -0.121 0.000 1.145 3 F HN 0.542 nan 8.300 nan 0.000 0.593 4 G N 2.483 111.329 108.800 0.077 0.000 2.606 4 G HA2 0.144 4.098 3.960 -0.010 0.000 0.252 4 G HA3 0.144 4.098 3.960 -0.010 0.000 0.252 4 G C 0.866 175.662 174.900 -0.172 0.000 1.206 4 G CA -0.546 44.568 45.100 0.023 0.000 0.861 4 G HN 0.788 nan 8.290 nan 0.000 0.561 5 R N -0.183 120.211 120.500 -0.175 0.000 2.082 5 R HA -0.129 4.205 4.340 -0.010 0.000 0.234 5 R C 2.462 178.652 176.300 -0.184 0.000 1.136 5 R CA 2.191 58.103 56.100 -0.313 0.000 0.935 5 R CB -0.732 29.626 30.300 0.098 0.000 0.842 5 R HN 0.539 nan 8.270 nan 0.000 0.430 6 c N 0.741 119.312 118.600 -0.048 0.000 2.435 6 c HA -0.025 4.539 4.570 -0.010 0.000 0.279 6 c C 2.507 176.587 174.090 -0.017 0.000 1.321 6 c CA 0.639 56.956 56.329 -0.019 0.000 1.752 6 c CB -0.830 41.684 42.510 0.007 0.000 1.959 6 c HN 0.657 nan 8.230 nan 0.000 0.500 7 E N 0.652 120.855 120.200 0.004 0.000 2.049 7 E HA -0.271 4.073 4.350 -0.010 0.000 0.198 7 E C 2.037 178.713 176.600 0.127 0.000 1.007 7 E CA 1.378 57.833 56.400 0.091 0.000 0.809 7 E CB -0.205 29.563 29.700 0.113 0.000 0.749 7 E HN 0.505 nan 8.360 nan 0.000 0.450 8 L N 0.761 121.982 121.223 -0.003 0.000 2.056 8 L HA -0.062 4.272 4.340 -0.010 0.000 0.207 8 L C 2.287 179.031 176.870 -0.209 0.000 1.078 8 L CA 2.115 56.784 54.840 -0.284 0.000 0.749 8 L CB -0.762 40.946 42.059 -0.585 0.000 0.901 8 L HN 0.190 nan 8.230 nan 0.000 0.433 9 A N -0.320 122.416 122.820 -0.139 0.000 1.892 9 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 9 A C 2.468 180.026 177.584 -0.044 0.000 1.188 9 A CA 2.181 54.180 52.037 -0.062 0.000 0.631 9 A CB -1.286 17.709 19.000 -0.008 0.000 0.822 9 A HN 0.582 nan 8.150 nan 0.000 0.447 10 A N -0.378 122.427 122.820 -0.026 0.000 1.902 10 A HA 0.146 4.460 4.320 -0.010 0.000 0.217 10 A C 2.511 180.078 177.584 -0.029 0.000 1.181 10 A CA 2.241 54.268 52.037 -0.017 0.000 0.623 10 A CB -0.998 18.003 19.000 0.001 0.000 0.818 10 A HN 1.101 nan 8.150 nan 0.000 0.443 11 A N -0.711 122.100 122.820 -0.014 0.000 1.898 11 A HA -0.057 4.257 4.320 -0.010 0.000 0.216 11 A C 2.256 179.844 177.584 0.006 0.000 1.181 11 A CA 1.683 53.727 52.037 0.012 0.000 0.620 11 A CB -0.519 18.515 19.000 0.057 0.000 0.819 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.716 118.832 119.600 -0.086 0.000 2.117 12 M HA -0.174 4.300 4.480 -0.010 0.000 0.262 12 M C 2.288 178.522 176.300 -0.109 0.000 1.065 12 M CA 2.108 57.327 55.300 -0.135 0.000 1.114 12 M CB -0.303 32.183 32.600 -0.190 0.000 1.361 12 M HN 0.490 nan 8.290 nan 0.000 0.408 13 K N 0.357 120.712 120.400 -0.075 0.000 2.057 13 K HA -0.174 4.141 4.320 -0.010 0.000 0.207 13 K C 2.146 178.702 176.600 -0.074 0.000 1.049 13 K CA 1.342 57.595 56.287 -0.057 0.000 0.931 13 K CB -0.087 32.397 32.500 -0.027 0.000 0.714 13 K HN 0.162 nan 8.250 nan 0.000 0.440 14 R N -0.364 120.072 120.500 -0.106 0.000 2.120 14 R HA -0.113 4.221 4.340 -0.010 0.000 0.234 14 R C 1.446 177.604 176.300 -0.236 0.000 1.123 14 R CA 1.312 57.304 56.100 -0.179 0.000 0.975 14 R CB -0.093 30.057 30.300 -0.251 0.000 0.866 14 R HN 0.411 nan 8.270 nan 0.000 0.446 15 H N -1.210 117.789 119.070 -0.118 0.000 2.547 15 H HA 0.108 4.657 4.556 -0.011 0.000 0.274 15 H C 0.909 176.128 175.328 -0.181 0.000 1.024 15 H CA 0.908 56.867 56.048 -0.149 0.000 1.155 15 H CB 0.612 30.261 29.762 -0.187 0.000 1.344 15 H HN 0.533 nan 8.280 nan 0.000 0.598 16 G N 0.997 109.761 108.800 -0.061 0.000 2.137 16 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.237 16 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.237 16 G C 1.119 175.958 174.900 -0.103 0.000 1.002 16 G CA 0.358 45.428 45.100 -0.050 0.000 0.702 16 G HN 0.431 nan 8.290 nan 0.000 0.515 17 L N 0.734 121.807 121.223 -0.251 0.000 2.240 17 L HA 0.119 4.453 4.340 -0.010 0.000 0.211 17 L C 1.345 178.119 176.870 -0.159 0.000 1.106 17 L CA 0.840 55.396 54.840 -0.475 0.000 0.793 17 L CB -0.244 41.209 42.059 -1.010 0.000 0.927 17 L HN 0.529 nan 8.230 nan 0.000 0.446 18 D N 0.551 120.931 120.400 -0.033 0.000 2.363 18 D HA -0.075 4.559 4.640 -0.010 0.000 0.263 18 D C -0.046 176.349 176.300 0.158 0.000 1.258 18 D CA 0.125 54.194 54.000 0.115 0.000 0.907 18 D CB 0.560 41.404 40.800 0.073 0.000 1.107 18 D HN 0.091 nan 8.370 nan 0.000 0.495 19 N N 0.586 119.438 118.700 0.252 0.000 2.952 19 N HA -0.232 4.503 4.740 -0.010 0.000 0.245 19 N C -0.733 174.911 175.510 0.224 0.000 1.029 19 N CA 0.175 53.348 53.050 0.205 0.000 0.870 19 N CB -2.217 36.334 38.487 0.106 0.000 1.121 19 N HN 0.661 nan 8.380 nan 0.000 0.559 20 Y N 2.665 123.095 120.300 0.216 0.000 2.465 20 Y HA 0.135 4.680 4.550 -0.008 0.000 0.331 20 Y C 1.355 177.451 175.900 0.327 0.000 1.102 20 Y CA 0.332 58.539 58.100 0.178 0.000 1.358 20 Y CB 0.490 38.970 38.460 0.033 0.000 1.213 20 Y HN 0.036 nan 8.280 nan 0.000 0.525 21 R N 4.078 124.434 120.500 -0.241 0.000 3.610 21 R HA -0.233 4.102 4.340 -0.010 0.000 0.274 21 R C 0.983 177.309 176.300 0.043 0.000 1.123 21 R CA 1.059 57.141 56.100 -0.031 0.000 0.747 21 R CB -2.094 28.347 30.300 0.235 0.000 1.149 21 R HN 1.379 nan 8.270 nan 0.000 0.471 22 G N -1.575 107.220 108.800 -0.008 0.000 2.179 22 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.260 22 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.260 22 G C -0.229 174.549 174.900 -0.203 0.000 0.977 22 G CA 0.442 45.465 45.100 -0.130 0.000 0.641 22 G HN 0.386 nan 8.290 nan 0.000 0.533 23 Y N 2.389 122.761 120.300 0.119 0.000 2.367 23 Y HA 0.526 5.070 4.550 -0.009 0.000 0.342 23 Y C 1.257 177.278 175.900 0.201 0.000 0.979 23 Y CA -0.230 57.904 58.100 0.057 0.000 1.161 23 Y CB 1.176 39.511 38.460 -0.209 0.000 1.155 23 Y HN 0.376 nan 8.280 nan 0.000 0.503 24 S N 2.463 118.301 115.700 0.231 0.000 2.580 24 S HA -0.027 4.438 4.470 -0.010 0.000 0.266 24 S C 1.169 175.965 174.600 0.327 0.000 1.354 24 S CA -0.730 57.611 58.200 0.235 0.000 1.008 24 S CB 0.731 64.029 63.200 0.162 0.000 0.898 24 S HN 0.761 nan 8.310 nan 0.000 0.555 25 L N 2.578 123.977 121.223 0.293 0.000 2.043 25 L HA 0.064 4.398 4.340 -0.010 0.000 0.212 25 L C 2.425 179.458 176.870 0.272 0.000 1.075 25 L CA 2.494 57.516 54.840 0.302 0.000 0.752 25 L CB -1.554 40.608 42.059 0.170 0.000 0.891 25 L HN 0.997 nan 8.230 nan 0.000 0.432 26 G N -0.969 107.971 108.800 0.234 0.000 2.432 26 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.219 26 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.219 26 G C 1.489 176.514 174.900 0.208 0.000 1.135 26 G CA 0.742 46.002 45.100 0.266 0.000 0.767 26 G HN 0.481 nan 8.290 nan 0.000 0.550 27 N N 0.231 119.030 118.700 0.165 0.000 2.104 27 N HA -0.130 4.604 4.740 -0.010 0.000 0.190 27 N C 1.978 177.389 175.510 -0.166 0.000 1.024 27 N CA 1.295 54.391 53.050 0.078 0.000 0.853 27 N CB -0.283 38.212 38.487 0.013 0.000 1.008 27 N HN 0.595 nan 8.380 nan 0.000 0.424 28 W N 1.096 122.350 121.300 -0.077 0.000 2.381 28 W HA -0.032 4.623 4.660 -0.010 0.000 0.301 28 W C 2.379 178.769 176.519 -0.215 0.000 1.205 28 W CA 0.070 57.276 57.345 -0.232 0.000 1.285 28 W CB -0.680 28.651 29.460 -0.214 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.376 119.583 119.914 0.075 0.000 2.343 29 V HA -0.346 3.768 4.120 -0.010 0.000 0.247 29 V C 2.196 178.126 176.094 -0.273 0.000 1.051 29 V CA 1.737 64.035 62.300 -0.004 0.000 1.036 29 V CB -1.285 30.600 31.823 0.104 0.000 0.654 29 V HN 0.424 nan 8.190 nan 0.000 0.451 30 c N 0.418 118.683 118.600 -0.558 0.000 2.413 30 c HA -0.153 4.411 4.570 -0.010 0.000 0.276 30 c C 3.101 176.869 174.090 -0.537 0.000 1.236 30 c CA 0.999 56.694 56.329 -1.058 0.000 1.735 30 c CB -1.237 40.885 42.510 -0.648 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.349 123.032 122.820 -0.228 0.000 1.883 31 A HA 0.059 4.374 4.320 -0.010 0.000 0.217 31 A C 2.490 179.947 177.584 -0.211 0.000 1.186 31 A CA 2.414 54.357 52.037 -0.158 0.000 0.624 31 A CB -1.267 17.517 19.000 -0.361 0.000 0.822 31 A HN 0.875 nan 8.150 nan 0.000 0.444 32 A N -0.214 122.486 122.820 -0.200 0.000 1.933 32 A HA -0.154 4.160 4.320 -0.010 0.000 0.218 32 A C 2.053 179.490 177.584 -0.245 0.000 1.175 32 A CA 2.406 54.383 52.037 -0.101 0.000 0.628 32 A CB -0.425 18.606 19.000 0.052 0.000 0.814 32 A HN 0.499 nan 8.150 nan 0.000 0.444 33 K N -0.562 119.496 120.400 -0.570 0.000 2.009 33 K HA -0.128 4.186 4.320 -0.010 0.000 0.210 33 K C 1.235 177.349 176.600 -0.809 0.000 1.049 33 K CA 1.991 57.544 56.287 -1.222 0.000 0.929 33 K CB -0.596 30.869 32.500 -1.724 0.000 0.714 33 K HN 0.366 nan 8.250 nan 0.000 0.440 34 F N 1.000 120.747 119.950 -0.337 0.000 2.664 34 F HA 0.158 4.680 4.527 -0.008 0.000 0.296 34 F C 2.022 177.759 175.800 -0.106 0.000 1.125 34 F CA 0.405 58.290 58.000 -0.191 0.000 1.444 34 F CB -0.019 38.895 39.000 -0.144 0.000 1.114 34 F HN 0.072 nan 8.300 nan 0.000 0.576 35 E N -0.160 120.061 120.200 0.036 0.000 2.051 35 E HA -0.065 4.279 4.350 -0.010 0.000 0.189 35 E C 1.986 178.603 176.600 0.028 0.000 0.979 35 E CA 1.683 58.123 56.400 0.066 0.000 0.803 35 E CB -0.306 29.445 29.700 0.085 0.000 0.761 35 E HN 0.392 nan 8.360 nan 0.000 0.451 36 S N -0.837 114.846 115.700 -0.029 0.000 2.787 36 S HA 0.101 4.565 4.470 -0.010 0.000 0.255 36 S C 0.526 175.093 174.600 -0.055 0.000 1.051 36 S CA 0.122 58.317 58.200 -0.008 0.000 1.124 36 S CB 0.280 63.504 63.200 0.039 0.000 1.104 36 S HN 0.049 nan 8.310 nan 0.000 0.623 37 N N 1.190 119.768 118.700 -0.203 0.000 2.725 37 N HA -0.219 4.515 4.740 -0.010 0.000 0.249 37 N C -0.492 174.910 175.510 -0.179 0.000 1.103 37 N CA 0.923 53.776 53.050 -0.328 0.000 0.707 37 N CB -2.252 36.146 38.487 -0.149 0.000 1.043 37 N HN 0.552 nan 8.380 nan 0.000 0.553 38 F N -3.581 116.355 119.950 -0.023 0.000 2.988 38 F HA -0.257 4.263 4.527 -0.011 0.000 0.287 38 F C 0.775 176.640 175.800 0.108 0.000 0.781 38 F CA 0.622 58.637 58.000 0.024 0.000 1.221 38 F CB -2.120 36.918 39.000 0.063 0.000 1.392 38 F HN 0.375 nan 8.300 nan 0.000 0.425 39 N N 0.948 119.778 118.700 0.218 0.000 2.439 39 N HA 0.256 4.990 4.740 -0.010 0.000 0.249 39 N C 1.248 176.855 175.510 0.162 0.000 1.003 39 N CA 0.672 53.830 53.050 0.179 0.000 0.942 39 N CB 1.211 39.765 38.487 0.111 0.000 1.115 39 N HN 0.229 nan 8.380 nan 0.000 0.505 40 T N 0.866 115.540 114.554 0.200 0.000 2.929 40 T HA -0.157 4.187 4.350 -0.010 0.000 0.271 40 T C 1.039 175.816 174.700 0.128 0.000 1.085 40 T CA 1.268 63.468 62.100 0.167 0.000 1.125 40 T CB -0.065 68.925 68.868 0.203 0.000 0.874 40 T HN 0.575 nan 8.240 nan 0.000 0.494 41 Q N 0.794 120.661 119.800 0.111 0.000 2.403 41 Q HA 0.437 4.771 4.340 -0.010 0.000 0.203 41 Q C 0.908 176.958 176.000 0.083 0.000 0.932 41 Q CA -0.077 55.783 55.803 0.096 0.000 0.945 41 Q CB 0.070 28.854 28.738 0.077 0.000 1.045 41 Q HN 0.715 nan 8.270 nan 0.000 0.511 42 A N 1.892 124.757 122.820 0.076 0.000 2.520 42 A HA 0.243 4.557 4.320 -0.010 0.000 0.245 42 A C 0.384 177.976 177.584 0.013 0.000 1.072 42 A CA 0.308 52.371 52.037 0.044 0.000 0.761 42 A CB 0.099 19.125 19.000 0.043 0.000 1.004 42 A HN 0.220 nan 8.150 nan 0.000 0.499 43 T N 0.608 115.137 114.554 -0.041 0.000 2.916 43 T HA 0.689 5.034 4.350 -0.010 0.000 0.298 43 T C -0.983 173.632 174.700 -0.141 0.000 1.031 43 T CA -1.039 60.961 62.100 -0.167 0.000 0.993 43 T CB 1.423 70.175 68.868 -0.193 0.000 1.045 43 T HN 0.575 nan 8.240 nan 0.000 0.454 44 N N 1.369 119.956 118.700 -0.188 0.000 2.425 44 N HA 0.335 5.069 4.740 -0.010 0.000 0.289 44 N C -1.173 174.266 175.510 -0.118 0.000 1.074 44 N CA -0.754 52.232 53.050 -0.107 0.000 0.905 44 N CB 2.913 41.370 38.487 -0.050 0.000 1.586 44 N HN 0.660 nan 8.380 nan 0.000 0.490 45 R N 1.626 122.078 120.500 -0.080 0.000 2.438 45 R HA 0.235 4.570 4.340 -0.010 0.000 0.287 45 R C -0.269 176.015 176.300 -0.026 0.000 1.077 45 R CA -0.050 56.017 56.100 -0.055 0.000 1.034 45 R CB 0.175 30.454 30.300 -0.036 0.000 0.993 45 R HN 0.433 nan 8.270 nan 0.000 0.459 46 N N 1.188 119.880 118.700 -0.013 0.000 2.495 46 N HA 0.055 4.789 4.740 -0.010 0.000 0.280 46 N C 0.613 176.126 175.510 0.004 0.000 1.168 46 N CA 0.270 53.322 53.050 0.005 0.000 0.978 46 N CB 1.463 39.962 38.487 0.021 0.000 1.191 46 N HN 0.788 nan 8.380 nan 0.000 0.497 47 T N -2.318 112.241 114.554 0.008 0.000 2.803 47 T HA -0.211 4.133 4.350 -0.010 0.000 0.269 47 T C 0.893 175.595 174.700 0.004 0.000 1.052 47 T CA 1.415 63.518 62.100 0.005 0.000 1.136 47 T CB -0.271 68.601 68.868 0.008 0.000 0.864 47 T HN 0.610 nan 8.240 nan 0.000 0.467 48 D N 1.010 121.414 120.400 0.006 0.000 2.363 48 D HA 0.218 4.853 4.640 -0.010 0.000 0.226 48 D C 1.693 177.988 176.300 -0.008 0.000 1.020 48 D CA 0.684 54.684 54.000 -0.000 0.000 0.892 48 D CB -0.812 39.990 40.800 0.003 0.000 0.900 48 D HN 0.667 nan 8.370 nan 0.000 0.531 49 G N -0.088 108.710 108.800 -0.003 0.000 2.217 49 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.246 49 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.246 49 G C 0.511 175.414 174.900 0.004 0.000 0.990 49 G CA 0.457 45.554 45.100 -0.004 0.000 0.627 49 G HN 0.842 nan 8.290 nan 0.000 0.522 50 S N -0.377 115.328 115.700 0.008 0.000 2.634 50 S HA 0.727 5.191 4.470 -0.010 0.000 0.261 50 S C 0.064 174.686 174.600 0.036 0.000 1.271 50 S CA 0.805 59.025 58.200 0.033 0.000 0.985 50 S CB 1.863 65.084 63.200 0.035 0.000 0.968 50 S HN 0.760 nan 8.310 nan 0.000 0.568 51 T N 1.092 115.687 114.554 0.070 0.000 2.900 51 T HA 0.507 4.851 4.350 -0.010 0.000 0.295 51 T C -1.635 173.022 174.700 -0.073 0.000 1.044 51 T CA -0.680 61.374 62.100 -0.077 0.000 0.995 51 T CB 1.510 70.260 68.868 -0.197 0.000 1.072 51 T HN 0.616 nan 8.240 nan 0.000 0.473 52 D N 1.122 121.404 120.400 -0.198 0.000 2.163 52 D HA 0.497 5.131 4.640 -0.010 0.000 0.248 52 D C -1.040 175.088 176.300 -0.287 0.000 1.035 52 D CA -0.018 53.943 54.000 -0.065 0.000 0.872 52 D CB 1.031 41.844 40.800 0.021 0.000 1.183 52 D HN 0.404 nan 8.370 nan 0.000 0.445 53 Y N 0.275 120.635 120.300 0.099 0.000 2.391 53 Y HA 0.531 5.074 4.550 -0.011 0.000 0.341 53 Y C 1.019 176.970 175.900 0.086 0.000 0.965 53 Y CA -0.443 57.707 58.100 0.083 0.000 1.067 53 Y CB 2.179 40.685 38.460 0.076 0.000 1.199 53 Y HN 0.633 nan 8.280 nan 0.000 0.450 54 G N 1.719 110.640 108.800 0.201 0.000 2.660 54 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.215 54 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.215 54 G C 0.783 175.749 174.900 0.111 0.000 1.345 54 G CA -0.187 45.004 45.100 0.151 0.000 0.877 54 G HN 1.092 nan 8.290 nan 0.000 0.549 55 I N -2.047 118.569 120.570 0.076 0.000 2.335 55 I HA 0.092 4.256 4.170 -0.010 0.000 0.251 55 I C 2.029 178.168 176.117 0.036 0.000 1.129 55 I CA 1.811 63.139 61.300 0.046 0.000 1.402 55 I CB -0.305 37.678 38.000 -0.029 0.000 1.069 55 I HN 0.288 nan 8.210 nan 0.000 0.424 56 L N 1.017 122.280 121.223 0.067 0.000 2.818 56 L HA 0.246 4.580 4.340 -0.010 0.000 0.243 56 L C -0.008 177.055 176.870 0.321 0.000 1.185 56 L CA -0.156 54.754 54.840 0.118 0.000 0.988 56 L CB 0.007 42.101 42.059 0.060 0.000 1.292 56 L HN 0.249 nan 8.230 nan 0.000 0.519 57 Q N 1.056 120.993 119.800 0.227 0.000 2.443 57 Q HA -0.176 4.158 4.340 -0.010 0.000 0.337 57 Q C -0.314 175.843 176.000 0.262 0.000 1.401 57 Q CA 1.032 56.968 55.803 0.222 0.000 0.943 57 Q CB -1.565 27.289 28.738 0.194 0.000 1.177 57 Q HN 0.502 nan 8.270 nan 0.000 0.394 58 I N 0.839 121.573 120.570 0.272 0.000 2.440 58 I HA 0.198 4.362 4.170 -0.010 0.000 0.294 58 I C 1.086 177.415 176.117 0.353 0.000 0.995 58 I CA -0.355 61.100 61.300 0.257 0.000 1.306 58 I CB 1.061 39.182 38.000 0.202 0.000 1.407 58 I HN 0.147 nan 8.210 nan 0.000 0.501 59 N N 2.867 121.809 118.700 0.404 0.000 2.487 59 N HA 0.129 4.863 4.740 -0.010 0.000 0.292 59 N C 0.513 176.233 175.510 0.349 0.000 1.108 59 N CA -0.176 53.099 53.050 0.374 0.000 0.956 59 N CB 1.654 40.339 38.487 0.330 0.000 1.176 59 N HN 0.646 nan 8.380 nan 0.000 0.484 60 S N 1.972 117.834 115.700 0.269 0.000 2.605 60 S HA 0.096 4.560 4.470 -0.010 0.000 0.217 60 S C 1.440 176.049 174.600 0.014 0.000 0.958 60 S CA -0.158 58.141 58.200 0.165 0.000 0.919 60 S CB 0.285 63.634 63.200 0.249 0.000 0.780 60 S HN 0.647 nan 8.310 nan 0.000 0.507 61 R N -0.248 120.224 120.500 -0.047 0.000 2.090 61 R HA 0.214 4.548 4.340 -0.010 0.000 0.219 61 R C 1.264 177.253 176.300 -0.519 0.000 1.100 61 R CA 0.905 56.832 56.100 -0.288 0.000 0.991 61 R CB -0.021 30.089 30.300 -0.315 0.000 0.893 61 R HN 0.543 nan 8.270 nan 0.000 0.443 62 W N -1.860 119.220 121.300 -0.367 0.000 2.777 62 W HA 0.178 4.831 4.660 -0.010 0.000 0.260 62 W C 1.175 177.267 176.519 -0.711 0.000 1.194 62 W CA -0.452 56.437 57.345 -0.760 0.000 1.447 62 W CB 0.163 28.773 29.460 -1.416 0.000 1.009 62 W HN 0.058 nan 8.180 nan 0.000 0.613 63 W N -0.946 120.475 121.300 0.202 0.000 2.792 63 W HA 0.202 4.856 4.660 -0.010 0.000 0.262 63 W C 0.743 177.295 176.519 0.056 0.000 1.212 63 W CA 0.008 57.429 57.345 0.126 0.000 1.433 63 W CB -0.175 29.344 29.460 0.098 0.000 1.004 63 W HN -0.344 nan 8.180 nan 0.000 0.608 64 c N -0.484 118.242 118.600 0.210 0.000 2.971 64 c HA 0.684 5.248 4.570 -0.010 0.000 0.310 64 c C -0.538 173.546 174.090 -0.010 0.000 1.285 64 c CA -1.309 55.062 56.329 0.070 0.000 1.593 64 c CB 0.926 43.444 42.510 0.013 0.000 2.076 64 c HN 0.181 nan 8.230 nan 0.000 0.472 65 N N 0.783 119.450 118.700 -0.054 0.000 2.419 65 N HA 0.469 5.203 4.740 -0.010 0.000 0.277 65 N C 0.080 175.523 175.510 -0.111 0.000 1.006 65 N CA -0.077 52.933 53.050 -0.067 0.000 0.923 65 N CB 1.038 39.494 38.487 -0.051 0.000 1.140 65 N HN 0.857 nan 8.380 nan 0.000 0.488 66 D N 2.099 122.451 120.400 -0.080 0.000 2.469 66 D HA 0.192 4.826 4.640 -0.010 0.000 0.213 66 D C 1.101 177.392 176.300 -0.014 0.000 1.135 66 D CA 0.203 54.164 54.000 -0.065 0.000 0.834 66 D CB -0.338 40.470 40.800 0.012 0.000 1.009 66 D HN 0.693 nan 8.370 nan 0.000 0.507 67 G N 2.083 110.870 108.800 -0.022 0.000 2.189 67 G HA2 -0.390 3.564 3.960 -0.010 0.000 0.267 67 G HA3 -0.390 3.564 3.960 -0.010 0.000 0.267 67 G C 0.840 175.735 174.900 -0.007 0.000 0.975 67 G CA 0.589 45.679 45.100 -0.016 0.000 0.644 67 G HN 0.676 nan 8.290 nan 0.000 0.537 68 R N -0.912 119.592 120.500 0.006 0.000 2.615 68 R HA 0.439 4.773 4.340 -0.010 0.000 0.448 68 R C -0.555 175.747 176.300 0.003 0.000 1.009 68 R CA 0.141 56.246 56.100 0.009 0.000 1.111 68 R CB 0.088 30.404 30.300 0.026 0.000 1.461 68 R HN 0.159 nan 8.270 nan 0.000 0.587 69 T N 2.631 117.176 114.554 -0.015 0.000 2.892 69 T HA 0.363 4.707 4.350 -0.010 0.000 0.311 69 T C -2.763 171.892 174.700 -0.076 0.000 1.033 69 T CA -1.746 60.332 62.100 -0.037 0.000 0.991 69 T CB 2.035 70.885 68.868 -0.031 0.000 0.981 69 T HN -0.021 nan 8.240 nan 0.000 0.457 70 P HA 0.256 nan 4.420 nan 0.000 0.264 70 P C 1.084 178.294 177.300 -0.151 0.000 1.193 70 P CA 0.965 64.008 63.100 -0.095 0.000 0.763 70 P CB 0.390 32.044 31.700 -0.077 0.000 0.810 71 G N 1.879 110.580 108.800 -0.165 0.000 2.157 71 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.248 71 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.248 71 G C 0.494 175.206 174.900 -0.314 0.000 0.979 71 G CA 0.100 45.058 45.100 -0.237 0.000 0.650 71 G HN 0.745 nan 8.290 nan 0.000 0.529 72 S N 0.046 115.601 115.700 -0.241 0.000 2.626 72 S HA 0.255 4.719 4.470 -0.010 0.000 0.303 72 S C 1.751 176.213 174.600 -0.229 0.000 1.256 72 S CA 0.568 58.627 58.200 -0.236 0.000 1.069 72 S CB 0.423 63.542 63.200 -0.135 0.000 0.807 72 S HN 0.376 nan 8.310 nan 0.000 0.500 73 R N 3.023 123.363 120.500 -0.267 0.000 2.254 73 R HA 0.129 4.463 4.340 -0.010 0.000 0.193 73 R C 0.605 176.864 176.300 -0.069 0.000 0.929 73 R CA 0.314 56.316 56.100 -0.164 0.000 1.038 73 R CB -1.125 29.066 30.300 -0.181 0.000 1.009 73 R HN 0.882 nan 8.270 nan 0.000 0.512 74 N N 1.334 120.002 118.700 -0.053 0.000 2.705 74 N HA -0.178 4.557 4.740 -0.010 0.000 0.255 74 N C 0.334 175.882 175.510 0.063 0.000 1.008 74 N CA 0.199 53.257 53.050 0.013 0.000 0.742 74 N CB -1.204 37.280 38.487 -0.005 0.000 0.906 74 N HN 0.252 nan 8.380 nan 0.000 0.541 75 L N -1.384 119.900 121.223 0.101 0.000 2.291 75 L HA -0.079 4.255 4.340 -0.010 0.000 0.214 75 L C 1.998 179.009 176.870 0.235 0.000 1.120 75 L CA 0.931 55.866 54.840 0.158 0.000 0.799 75 L CB -0.178 41.968 42.059 0.145 0.000 0.925 75 L HN 0.460 nan 8.230 nan 0.000 0.446 76 c N 0.188 118.961 118.600 0.288 0.000 2.562 76 c HA 0.080 4.644 4.570 -0.010 0.000 0.266 76 c C 1.004 175.156 174.090 0.104 0.000 1.382 76 c CA -0.453 55.993 56.329 0.194 0.000 1.742 76 c CB -1.474 41.150 42.510 0.190 0.000 1.812 76 c HN 0.641 nan 8.230 nan 0.000 0.559 77 N N 0.154 118.905 118.700 0.085 0.000 2.758 77 N HA -0.189 4.545 4.740 -0.010 0.000 0.248 77 N C -0.811 174.714 175.510 0.025 0.000 1.076 77 N CA 0.827 53.904 53.050 0.044 0.000 0.696 77 N CB -1.074 37.437 38.487 0.039 0.000 0.979 77 N HN 0.521 nan 8.380 nan 0.000 0.550 78 I N -0.078 120.505 120.570 0.022 0.000 2.619 78 I HA 0.431 4.595 4.170 -0.010 0.000 0.292 78 I C -2.361 173.738 176.117 -0.030 0.000 1.100 78 I CA -2.177 59.122 61.300 -0.002 0.000 1.043 78 I CB 2.174 40.178 38.000 0.006 0.000 1.239 78 I HN -0.201 nan 8.210 nan 0.000 0.420 79 P HA 0.108 nan 4.420 nan 0.000 0.268 79 P C 0.592 177.802 177.300 -0.150 0.000 1.205 79 P CA -0.032 63.014 63.100 -0.090 0.000 0.771 79 P CB 0.403 32.061 31.700 -0.069 0.000 0.858 80 c N 1.392 119.822 118.600 -0.284 0.000 2.411 80 c HA -0.143 4.421 4.570 -0.010 0.000 0.279 80 c C 2.781 176.615 174.090 -0.426 0.000 1.288 80 c CA 1.805 57.802 56.329 -0.553 0.000 1.764 80 c CB -1.850 39.870 42.510 -1.316 0.000 1.974 80 c HN 0.694 nan 8.230 nan 0.000 0.498 81 S N 1.886 117.428 115.700 -0.262 0.000 2.419 81 S HA -0.096 4.368 4.470 -0.010 0.000 0.233 81 S C 1.882 176.460 174.600 -0.036 0.000 1.016 81 S CA 1.291 59.439 58.200 -0.086 0.000 0.974 81 S CB -0.502 62.674 63.200 -0.039 0.000 0.786 81 S HN 0.648 nan 8.310 nan 0.000 0.492 82 A N 1.526 124.315 122.820 -0.053 0.000 2.125 82 A HA 0.247 4.561 4.320 -0.010 0.000 0.219 82 A C 2.024 179.604 177.584 -0.007 0.000 1.156 82 A CA 0.861 52.884 52.037 -0.023 0.000 0.671 82 A CB -0.716 18.267 19.000 -0.029 0.000 0.794 82 A HN 0.603 nan 8.150 nan 0.000 0.459 83 L N -0.893 120.329 121.223 -0.002 0.000 2.599 83 L HA 0.117 4.451 4.340 -0.010 0.000 0.230 83 L C 1.291 178.212 176.870 0.085 0.000 1.141 83 L CA 0.120 54.985 54.840 0.042 0.000 0.877 83 L CB -0.141 41.961 42.059 0.072 0.000 1.009 83 L HN 0.350 nan 8.230 nan 0.000 0.447 84 L N -1.711 119.563 121.223 0.085 0.000 2.693 84 L HA 0.161 4.495 4.340 -0.010 0.000 0.235 84 L C 1.331 178.253 176.870 0.086 0.000 1.127 84 L CA -0.139 54.765 54.840 0.107 0.000 0.914 84 L CB 0.279 42.413 42.059 0.125 0.000 1.193 84 L HN 0.081 nan 8.230 nan 0.000 0.502 85 S N 0.210 115.949 115.700 0.065 0.000 2.566 85 S HA -0.038 4.426 4.470 -0.010 0.000 0.280 85 S C 1.610 176.265 174.600 0.091 0.000 1.343 85 S CA 0.269 58.505 58.200 0.060 0.000 1.036 85 S CB 1.018 64.241 63.200 0.038 0.000 0.866 85 S HN 0.417 nan 8.310 nan 0.000 0.526 86 S N 2.094 117.845 115.700 0.086 0.000 2.399 86 S HA -0.114 4.350 4.470 -0.010 0.000 0.231 86 S C 0.559 175.261 174.600 0.170 0.000 1.022 86 S CA 0.849 59.114 58.200 0.108 0.000 0.983 86 S CB -0.414 62.802 63.200 0.027 0.000 0.803 86 S HN 0.814 nan 8.310 nan 0.000 0.480 87 D N 1.971 122.442 120.400 0.118 0.000 2.336 87 D HA 0.162 4.796 4.640 -0.010 0.000 0.249 87 D C 1.017 177.347 176.300 0.050 0.000 1.213 87 D CA -0.584 53.481 54.000 0.109 0.000 0.870 87 D CB 0.664 41.501 40.800 0.062 0.000 1.076 87 D HN 0.507 nan 8.370 nan 0.000 0.483 88 I N 0.991 121.570 120.570 0.015 0.000 3.646 88 I HA -0.019 4.145 4.170 -0.010 0.000 0.301 88 I C 1.204 177.127 176.117 -0.322 0.000 1.276 88 I CA -0.171 61.042 61.300 -0.144 0.000 1.254 88 I CB -0.176 37.683 38.000 -0.234 0.000 1.020 88 I HN 0.080 nan 8.210 nan 0.000 0.473 89 T N 1.976 116.316 114.554 -0.356 0.000 2.624 89 T HA -0.245 4.100 4.350 -0.010 0.000 0.268 89 T C 2.132 176.660 174.700 -0.287 0.000 1.041 89 T CA 2.250 64.072 62.100 -0.465 0.000 1.159 89 T CB -0.301 68.446 68.868 -0.201 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.434 90 A N 0.981 123.703 122.820 -0.162 0.000 1.898 90 A HA -0.064 4.250 4.320 -0.010 0.000 0.216 90 A C 2.641 180.154 177.584 -0.118 0.000 1.181 90 A CA 1.906 53.877 52.037 -0.110 0.000 0.620 90 A CB -0.851 18.114 19.000 -0.058 0.000 0.819 90 A HN 0.431 nan 8.150 nan 0.000 0.442 91 S N -0.474 115.152 115.700 -0.124 0.000 2.368 91 S HA -0.131 4.334 4.470 -0.010 0.000 0.225 91 S C 1.905 176.395 174.600 -0.183 0.000 1.030 91 S CA 1.468 59.603 58.200 -0.108 0.000 0.999 91 S CB -0.404 62.745 63.200 -0.085 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.827 122.566 119.914 -0.292 0.000 2.358 92 V HA -0.157 3.957 4.120 -0.010 0.000 0.246 92 V C 2.132 178.017 176.094 -0.348 0.000 1.047 92 V CA 1.503 63.572 62.300 -0.385 0.000 1.035 92 V CB -0.783 30.753 31.823 -0.478 0.000 0.658 92 V HN 0.415 nan 8.190 nan 0.000 0.452 93 N N -0.488 118.051 118.700 -0.268 0.000 2.104 93 N HA -0.193 4.541 4.740 -0.010 0.000 0.190 93 N C 1.865 177.272 175.510 -0.170 0.000 1.024 93 N CA 1.829 54.756 53.050 -0.205 0.000 0.853 93 N CB -0.840 37.568 38.487 -0.132 0.000 1.008 93 N HN 0.562 nan 8.380 nan 0.000 0.424 94 c N 0.836 119.354 118.600 -0.137 0.000 2.466 94 c HA 0.178 4.743 4.570 -0.010 0.000 0.278 94 c C 2.763 176.739 174.090 -0.190 0.000 1.288 94 c CA 0.896 57.156 56.329 -0.114 0.000 1.722 94 c CB -1.221 41.261 42.510 -0.047 0.000 2.017 94 c HN 0.468 nan 8.230 nan 0.000 0.488 95 A N 0.392 123.129 122.820 -0.139 0.000 1.940 95 A HA -0.207 4.107 4.320 -0.010 0.000 0.219 95 A C 2.184 179.728 177.584 -0.066 0.000 1.176 95 A CA 1.914 53.953 52.037 0.003 0.000 0.631 95 A CB -0.587 18.395 19.000 -0.028 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.171 120.055 120.400 -0.290 0.000 2.057 96 K HA -0.153 4.161 4.320 -0.010 0.000 0.207 96 K C 2.065 178.641 176.600 -0.040 0.000 1.049 96 K CA 1.697 57.774 56.287 -0.350 0.000 0.931 96 K CB -0.171 31.930 32.500 -0.665 0.000 0.714 96 K HN 0.469 nan 8.250 nan 0.000 0.440 97 K N 0.703 121.042 120.400 -0.101 0.000 2.026 97 K HA -0.102 4.212 4.320 -0.010 0.000 0.208 97 K C 2.134 178.601 176.600 -0.221 0.000 1.048 97 K CA 1.321 57.564 56.287 -0.073 0.000 0.929 97 K CB -0.193 32.289 32.500 -0.029 0.000 0.713 97 K HN 0.099 nan 8.250 nan 0.000 0.439 98 I N 0.557 120.797 120.570 -0.550 0.000 2.163 98 I HA -0.252 3.912 4.170 -0.010 0.000 0.243 98 I C 2.318 178.253 176.117 -0.303 0.000 1.085 98 I CA 1.001 61.806 61.300 -0.825 0.000 1.347 98 I CB -0.256 37.063 38.000 -1.135 0.000 1.044 98 I HN -0.014 nan 8.210 nan 0.000 0.408 99 V N -0.185 119.732 119.914 0.005 0.000 3.141 99 V HA -0.133 3.981 4.120 -0.010 0.000 0.265 99 V C 2.013 178.192 176.094 0.141 0.000 1.126 99 V CA 1.711 64.101 62.300 0.151 0.000 1.141 99 V CB -0.104 31.973 31.823 0.424 0.000 0.743 99 V HN 0.357 nan 8.190 nan 0.000 0.492 100 S N -0.555 115.220 115.700 0.125 0.000 2.575 100 S HA -0.026 4.438 4.470 -0.010 0.000 0.215 100 S C 1.383 176.021 174.600 0.064 0.000 0.966 100 S CA 0.686 58.955 58.200 0.114 0.000 0.911 100 S CB -0.032 63.256 63.200 0.147 0.000 0.780 100 S HN 0.743 nan 8.310 nan 0.000 0.514 101 D N 0.719 121.140 120.400 0.035 0.000 2.347 101 D HA 0.125 4.759 4.640 -0.010 0.000 0.215 101 D C 1.431 177.736 176.300 0.009 0.000 0.976 101 D CA 1.095 55.120 54.000 0.041 0.000 0.884 101 D CB -0.003 40.847 40.800 0.083 0.000 0.915 101 D HN 0.436 nan 8.370 nan 0.000 0.526 102 G N -0.436 108.371 108.800 0.011 0.000 2.901 102 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.194 102 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.194 102 G C 0.779 175.690 174.900 0.019 0.000 1.020 102 G CA -0.165 44.941 45.100 0.011 0.000 0.787 102 G HN 0.178 nan 8.290 nan 0.000 0.477 103 N N 1.703 120.407 118.700 0.006 0.000 2.214 103 N HA 0.402 5.136 4.740 -0.010 0.000 0.214 103 N C 1.466 176.994 175.510 0.029 0.000 1.132 103 N CA 1.266 54.330 53.050 0.023 0.000 0.856 103 N CB 0.975 39.468 38.487 0.011 0.000 1.020 103 N HN 1.189 nan 8.380 nan 0.000 0.509 104 G N 1.909 110.726 108.800 0.029 0.000 2.582 104 G HA2 -0.358 3.596 3.960 -0.010 0.000 0.288 104 G HA3 -0.358 3.596 3.960 -0.010 0.000 0.288 104 G C 0.852 175.608 174.900 -0.241 0.000 1.247 104 G CA 0.380 45.489 45.100 0.014 0.000 0.972 104 G HN 0.260 nan 8.290 nan 0.000 0.557 105 M N 1.543 120.709 119.600 -0.724 0.000 2.619 105 M HA 0.022 4.497 4.480 -0.010 0.000 0.251 105 M C 2.070 178.180 176.300 -0.316 0.000 1.106 105 M CA 0.616 55.339 55.300 -0.962 0.000 1.086 105 M CB -0.379 30.689 32.600 -2.553 0.000 1.465 105 M HN 0.485 nan 8.290 nan 0.000 0.506 106 N N 1.134 119.831 118.700 -0.006 0.000 2.443 106 N HA -0.102 4.633 4.740 -0.010 0.000 0.184 106 N C 1.670 177.245 175.510 0.109 0.000 1.037 106 N CA 1.190 54.393 53.050 0.256 0.000 0.896 106 N CB -0.081 38.537 38.487 0.218 0.000 0.959 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N 0.746 123.523 122.820 -0.071 0.000 1.986 107 A HA -0.138 4.177 4.320 -0.010 0.000 0.220 107 A C 0.800 178.209 177.584 -0.292 0.000 1.171 107 A CA 0.684 52.561 52.037 -0.267 0.000 0.640 107 A CB -0.385 18.251 19.000 -0.607 0.000 0.811 107 A HN 0.339 nan 8.150 nan 0.000 0.451 108 W N 0.475 121.767 121.300 -0.012 0.000 2.318 108 W HA 0.326 4.981 4.660 -0.009 0.000 0.362 108 W C 1.246 177.841 176.519 0.128 0.000 0.978 108 W CA -0.481 56.891 57.345 0.046 0.000 1.509 108 W CB 0.427 29.892 29.460 0.007 0.000 1.437 108 W HN 0.145 nan 8.180 nan 0.000 0.361 109 V N 4.519 124.562 119.914 0.216 0.000 2.317 109 V HA -0.361 3.753 4.120 -0.010 0.000 0.251 109 V C 2.034 178.224 176.094 0.160 0.000 1.065 109 V CA 3.114 65.510 62.300 0.161 0.000 1.049 109 V CB -0.317 31.562 31.823 0.094 0.000 0.651 109 V HN 0.515 nan 8.190 nan 0.000 0.450 110 A N -1.417 121.510 122.820 0.178 0.000 1.969 110 A HA -0.230 4.084 4.320 -0.010 0.000 0.218 110 A C 1.910 179.580 177.584 0.143 0.000 1.169 110 A CA 1.631 53.740 52.037 0.121 0.000 0.635 110 A CB -1.059 18.027 19.000 0.143 0.000 0.810 110 A HN 0.899 nan 8.150 nan 0.000 0.445 111 W N 0.871 122.213 121.300 0.071 0.000 2.335 111 W HA -0.256 4.398 4.660 -0.011 0.000 0.311 111 W C 2.389 178.915 176.519 0.012 0.000 1.213 111 W CA 2.331 59.681 57.345 0.009 0.000 1.274 111 W CB -0.200 29.226 29.460 -0.056 0.000 1.148 111 W HN 0.317 nan 8.180 nan 0.000 0.498 112 R N 0.216 120.806 120.500 0.150 0.000 2.083 112 R HA -0.198 4.136 4.340 -0.010 0.000 0.237 112 R C 1.858 178.026 176.300 -0.220 0.000 1.137 112 R CA 2.044 58.082 56.100 -0.104 0.000 0.951 112 R CB -0.680 29.699 30.300 0.131 0.000 0.851 112 R HN 0.153 nan 8.270 nan 0.000 0.434 113 N N -0.040 118.588 118.700 -0.120 0.000 2.416 113 N HA -0.043 4.691 4.740 -0.010 0.000 0.177 113 N C 1.009 176.396 175.510 -0.205 0.000 1.036 113 N CA 0.946 53.913 53.050 -0.138 0.000 0.901 113 N CB 0.233 38.667 38.487 -0.088 0.000 0.976 113 N HN 0.335 nan 8.380 nan 0.000 0.444 114 R N -1.777 118.571 120.500 -0.254 0.000 2.513 114 R HA 0.316 4.650 4.340 -0.010 0.000 0.245 114 R C 1.087 177.264 176.300 -0.206 0.000 0.908 114 R CA 0.061 55.973 56.100 -0.313 0.000 1.023 114 R CB 0.479 30.413 30.300 -0.609 0.000 1.338 114 R HN 0.122 nan 8.270 nan 0.000 0.575 115 c N 0.651 119.064 118.600 -0.311 0.000 2.378 115 c HA 0.190 4.754 4.570 -0.010 0.000 0.389 115 c C 1.020 174.794 174.090 -0.526 0.000 1.394 115 c CA -0.464 55.674 56.329 -0.319 0.000 2.275 115 c CB 0.071 42.366 42.510 -0.358 0.000 2.567 115 c HN 0.261 nan 8.230 nan 0.000 0.556 116 K N 1.220 120.983 120.400 -1.060 0.000 2.491 116 K HA 0.294 4.608 4.320 -0.010 0.000 0.279 116 K C 1.171 177.548 176.600 -0.372 0.000 1.026 116 K CA 1.295 56.995 56.287 -0.979 0.000 1.070 116 K CB -0.178 31.592 32.500 -1.217 0.000 0.887 116 K HN 0.661 nan 8.250 nan 0.000 0.481 117 G N 2.400 111.093 108.800 -0.178 0.000 2.225 117 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.254 117 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.254 117 G C 0.269 175.147 174.900 -0.037 0.000 0.988 117 G CA 0.643 45.697 45.100 -0.076 0.000 0.625 117 G HN 0.874 nan 8.290 nan 0.000 0.527 118 T N -1.810 112.725 114.554 -0.032 0.000 2.810 118 T HA 0.510 4.854 4.350 -0.010 0.000 0.277 118 T C 0.128 174.869 174.700 0.069 0.000 0.973 118 T CA 0.410 62.524 62.100 0.023 0.000 0.949 118 T CB 1.709 70.611 68.868 0.056 0.000 1.075 118 T HN 0.147 nan 8.240 nan 0.000 0.537 119 D N 0.923 121.367 120.400 0.073 0.000 2.545 119 D HA 0.118 4.752 4.640 -0.010 0.000 0.227 119 D C 1.535 177.914 176.300 0.131 0.000 1.150 119 D CA -0.285 53.758 54.000 0.072 0.000 1.046 119 D CB -0.526 40.288 40.800 0.023 0.000 1.098 119 D HN 0.514 nan 8.370 nan 0.000 0.502 120 V N 1.612 121.649 119.914 0.206 0.000 2.913 120 V HA -0.218 3.897 4.120 -0.010 0.000 0.260 120 V C 2.057 178.346 176.094 0.325 0.000 1.098 120 V CA 1.638 64.163 62.300 0.374 0.000 1.121 120 V CB -0.939 31.080 31.823 0.327 0.000 0.714 120 V HN 0.594 nan 8.190 nan 0.000 0.487 121 Q N 1.687 121.592 119.800 0.175 0.000 2.291 121 Q HA -0.125 4.209 4.340 -0.010 0.000 0.206 121 Q C 2.094 178.138 176.000 0.074 0.000 0.976 121 Q CA 1.982 57.862 55.803 0.129 0.000 0.875 121 Q CB -0.538 28.250 28.738 0.084 0.000 0.927 121 Q HN 0.658 nan 8.270 nan 0.000 0.450 122 A N 0.705 123.517 122.820 -0.013 0.000 1.978 122 A HA -0.171 4.143 4.320 -0.010 0.000 0.220 122 A C 1.380 178.829 177.584 -0.225 0.000 1.170 122 A CA 1.226 53.159 52.037 -0.173 0.000 0.636 122 A CB -1.165 17.641 19.000 -0.322 0.000 0.810 122 A HN 0.701 nan 8.150 nan 0.000 0.448 123 W N 0.122 121.460 121.300 0.063 0.000 2.525 123 W HA 0.068 4.721 4.660 -0.012 0.000 0.259 123 W C 1.635 178.187 176.519 0.055 0.000 1.253 123 W CA 0.828 58.215 57.345 0.071 0.000 1.262 123 W CB -0.148 29.365 29.460 0.088 0.000 1.122 123 W HN 0.507 nan 8.180 nan 0.000 0.607 124 I N -0.090 120.598 120.570 0.196 0.000 3.941 124 I HA 0.284 4.448 4.170 -0.010 0.000 0.335 124 I C 1.072 177.226 176.117 0.062 0.000 1.402 124 I CA -0.634 60.741 61.300 0.125 0.000 1.112 124 I CB -0.612 37.460 38.000 0.120 0.000 1.043 124 I HN -0.211 nan 8.210 nan 0.000 0.395 125 R N 1.671 122.188 120.500 0.028 0.000 2.585 125 R HA 0.292 4.626 4.340 -0.010 0.000 0.275 125 R C 0.907 177.211 176.300 0.007 0.000 1.018 125 R CA 0.838 56.938 56.100 0.001 0.000 1.072 125 R CB 0.164 30.442 30.300 -0.038 0.000 0.953 125 R HN 0.422 nan 8.270 nan 0.000 0.419 126 G N 1.846 110.650 108.800 0.007 0.000 2.267 126 G HA2 -0.332 3.623 3.960 -0.010 0.000 0.257 126 G HA3 -0.332 3.623 3.960 -0.010 0.000 0.257 126 G C 0.112 175.019 174.900 0.012 0.000 0.998 126 G CA 0.183 45.288 45.100 0.007 0.000 0.620 126 G HN 0.760 nan 8.290 nan 0.000 0.529 127 c N 0.984 119.596 118.600 0.019 0.000 2.593 127 c HA 0.652 5.216 4.570 -0.010 0.000 0.409 127 c C 1.012 175.110 174.090 0.015 0.000 1.304 127 c CA -0.474 55.867 56.329 0.019 0.000 2.007 127 c CB 0.815 43.341 42.510 0.027 0.000 2.614 127 c HN 0.568 nan 8.230 nan 0.000 0.585 128 R N 2.886 123.392 120.500 0.010 0.000 2.230 128 R HA 0.687 5.021 4.340 -0.010 0.000 0.337 128 R C -0.890 175.414 176.300 0.006 0.000 1.063 128 R CA 0.283 56.388 56.100 0.007 0.000 0.935 128 R CB -0.311 29.991 30.300 0.004 0.000 1.121 128 R HN 0.776 nan 8.270 nan 0.000 0.486 129 L N 0.000 121.228 121.223 0.008 0.000 2.949 129 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 129 L CA 0.000 54.844 54.840 0.007 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502