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 1hem_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS 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 0.000 176.612 176.600 0.021 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 2 V N 5.537 125.451 119.914 0.000 0.000 2.334 2 V HA 0.359 4.471 4.120 -0.013 0.000 0.267 2 V C -0.089 176.040 176.094 0.058 0.000 1.040 2 V CA -0.405 61.953 62.300 0.097 0.000 0.866 2 V CB -0.128 31.750 31.823 0.091 0.000 1.019 2 V HN 0.534 nan 8.190 nan 0.000 0.468 3 F N 2.628 122.599 119.950 0.035 0.000 2.444 3 F HA 0.537 5.065 4.527 0.002 0.000 0.331 3 F C 1.316 177.031 175.800 -0.142 0.000 1.167 3 F CA 0.480 58.434 58.000 -0.078 0.000 1.262 3 F CB 0.661 39.556 39.000 -0.175 0.000 1.196 3 F HN 0.524 nan 8.300 nan 0.000 0.583 4 G N 1.323 110.130 108.800 0.011 0.000 2.448 4 G HA2 0.235 4.187 3.960 -0.013 0.000 0.285 4 G HA3 0.235 4.187 3.960 -0.013 0.000 0.285 4 G C 0.735 175.464 174.900 -0.286 0.000 1.176 4 G CA -0.581 44.477 45.100 -0.070 0.000 0.852 4 G HN 0.752 nan 8.290 nan 0.000 0.530 5 R N 0.377 120.693 120.500 -0.306 0.000 2.094 5 R HA -0.153 4.179 4.340 -0.013 0.000 0.239 5 R C 2.337 178.518 176.300 -0.199 0.000 1.137 5 R CA 2.264 58.136 56.100 -0.381 0.000 0.943 5 R CB -0.554 29.767 30.300 0.035 0.000 0.850 5 R HN 0.572 nan 8.270 nan 0.000 0.433 6 c N 0.244 118.801 118.600 -0.072 0.000 2.450 6 c HA -0.011 4.551 4.570 -0.013 0.000 0.279 6 c C 2.510 176.588 174.090 -0.020 0.000 1.335 6 c CA 0.551 56.866 56.329 -0.024 0.000 1.749 6 c CB -0.718 41.793 42.510 0.002 0.000 1.963 6 c HN 0.642 nan 8.230 nan 0.000 0.501 7 E N 0.784 120.979 120.200 -0.008 0.000 2.072 7 E HA -0.219 4.123 4.350 -0.013 0.000 0.191 7 E C 2.061 178.721 176.600 0.101 0.000 0.985 7 E CA 1.001 57.444 56.400 0.071 0.000 0.801 7 E CB -0.161 29.605 29.700 0.110 0.000 0.750 7 E HN 0.516 nan 8.360 nan 0.000 0.452 8 L N 0.919 122.127 121.223 -0.025 0.000 2.056 8 L HA -0.031 4.301 4.340 -0.013 0.000 0.207 8 L C 2.312 179.059 176.870 -0.205 0.000 1.078 8 L CA 2.077 56.739 54.840 -0.297 0.000 0.749 8 L CB -0.685 41.040 42.059 -0.556 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.326 122.421 122.820 -0.122 0.000 1.908 9 A HA -0.168 4.144 4.320 -0.013 0.000 0.218 9 A C 2.438 180.004 177.584 -0.030 0.000 1.181 9 A CA 2.004 54.013 52.037 -0.047 0.000 0.627 9 A CB -1.203 17.804 19.000 0.013 0.000 0.818 9 A HN 0.583 nan 8.150 nan 0.000 0.445 10 A N -0.537 122.275 122.820 -0.014 0.000 1.968 10 A HA 0.264 4.576 4.320 -0.013 0.000 0.217 10 A C 2.442 180.034 177.584 0.014 0.000 1.169 10 A CA 1.807 53.848 52.037 0.006 0.000 0.638 10 A CB -0.804 18.208 19.000 0.020 0.000 0.812 10 A HN 0.999 nan 8.150 nan 0.000 0.446 11 A N -0.497 122.331 122.820 0.012 0.000 1.929 11 A HA -0.012 4.300 4.320 -0.013 0.000 0.216 11 A C 2.205 179.819 177.584 0.049 0.000 1.176 11 A CA 1.563 53.637 52.037 0.062 0.000 0.628 11 A CB -0.486 18.524 19.000 0.017 0.000 0.816 11 A HN 0.506 nan 8.150 nan 0.000 0.444 12 M N -0.804 118.736 119.600 -0.100 0.000 2.175 12 M HA -0.113 4.359 4.480 -0.013 0.000 0.264 12 M C 2.213 178.454 176.300 -0.098 0.000 1.063 12 M CA 1.804 57.008 55.300 -0.161 0.000 1.119 12 M CB -0.260 32.200 32.600 -0.233 0.000 1.377 12 M HN 0.435 nan 8.290 nan 0.000 0.415 13 K N 0.707 121.077 120.400 -0.050 0.000 2.026 13 K HA -0.193 4.119 4.320 -0.013 0.000 0.208 13 K C 2.136 178.715 176.600 -0.035 0.000 1.048 13 K CA 1.468 57.736 56.287 -0.032 0.000 0.929 13 K CB -0.091 32.405 32.500 -0.006 0.000 0.713 13 K HN 0.141 nan 8.250 nan 0.000 0.439 14 R N -0.383 120.102 120.500 -0.026 0.000 2.152 14 R HA -0.138 4.194 4.340 -0.013 0.000 0.232 14 R C 0.958 177.147 176.300 -0.185 0.000 1.117 14 R CA 1.647 57.698 56.100 -0.082 0.000 0.981 14 R CB -0.118 30.142 30.300 -0.067 0.000 0.870 14 R HN 0.352 nan 8.270 nan 0.000 0.451 15 H N -1.408 117.588 119.070 -0.123 0.000 2.524 15 H HA 0.229 4.776 4.556 -0.015 0.000 0.280 15 H C 0.780 175.995 175.328 -0.188 0.000 1.018 15 H CA 0.714 56.668 56.048 -0.156 0.000 1.165 15 H CB 0.824 30.468 29.762 -0.198 0.000 1.411 15 H HN 0.509 nan 8.280 nan 0.000 0.569 16 G N 0.411 109.162 108.800 -0.081 0.000 2.143 16 G HA2 -0.300 3.652 3.960 -0.013 0.000 0.248 16 G HA3 -0.300 3.652 3.960 -0.013 0.000 0.248 16 G C 0.963 175.797 174.900 -0.110 0.000 0.991 16 G CA 0.490 45.551 45.100 -0.065 0.000 0.689 16 G HN 0.471 nan 8.290 nan 0.000 0.522 17 L N -0.129 120.946 121.223 -0.247 0.000 2.418 17 L HA 0.159 4.491 4.340 -0.013 0.000 0.218 17 L C 1.312 178.083 176.870 -0.166 0.000 1.125 17 L CA 0.340 54.896 54.840 -0.473 0.000 0.835 17 L CB 0.004 41.483 42.059 -0.967 0.000 0.953 17 L HN 0.263 nan 8.230 nan 0.000 0.454 18 D N 1.029 121.424 120.400 -0.008 0.000 2.382 18 D HA -0.062 4.570 4.640 -0.013 0.000 0.259 18 D C 0.610 177.021 176.300 0.185 0.000 1.224 18 D CA 0.460 54.537 54.000 0.129 0.000 0.894 18 D CB 0.221 41.076 40.800 0.091 0.000 1.127 18 D HN 0.044 nan 8.370 nan 0.000 0.487 19 N N 2.323 121.187 118.700 0.272 0.000 2.800 19 N HA -0.312 4.420 4.740 -0.013 0.000 0.250 19 N C -0.704 174.950 175.510 0.239 0.000 1.078 19 N CA 0.401 53.584 53.050 0.223 0.000 0.804 19 N CB -1.826 36.732 38.487 0.119 0.000 1.135 19 N HN 0.569 nan 8.380 nan 0.000 0.565 20 Y N 2.529 122.961 120.300 0.220 0.000 2.605 20 Y HA 0.039 4.582 4.550 -0.012 0.000 0.336 20 Y C 1.220 177.306 175.900 0.310 0.000 1.111 20 Y CA 0.512 58.720 58.100 0.181 0.000 1.422 20 Y CB 0.365 38.853 38.460 0.047 0.000 1.193 20 Y HN 0.042 nan 8.280 nan 0.000 0.526 21 R N 3.756 124.123 120.500 -0.223 0.000 3.878 21 R HA -0.186 4.146 4.340 -0.013 0.000 0.330 21 R C 0.983 177.289 176.300 0.010 0.000 1.186 21 R CA 0.925 56.993 56.100 -0.053 0.000 0.885 21 R CB -2.209 28.199 30.300 0.180 0.000 1.377 21 R HN 1.477 nan 8.270 nan 0.000 0.523 22 G N -1.399 107.390 108.800 -0.019 0.000 2.176 22 G HA2 -0.378 3.574 3.960 -0.013 0.000 0.253 22 G HA3 -0.378 3.574 3.960 -0.013 0.000 0.253 22 G C -0.218 174.554 174.900 -0.214 0.000 0.979 22 G CA 0.476 45.498 45.100 -0.131 0.000 0.641 22 G HN 0.333 nan 8.290 nan 0.000 0.530 23 Y N 2.402 122.767 120.300 0.108 0.000 2.404 23 Y HA 0.530 5.072 4.550 -0.013 0.000 0.344 23 Y C 1.235 177.253 175.900 0.197 0.000 0.970 23 Y CA -0.282 57.853 58.100 0.058 0.000 1.180 23 Y CB 1.157 39.510 38.460 -0.178 0.000 1.138 23 Y HN 0.380 nan 8.280 nan 0.000 0.510 24 S N 2.605 118.450 115.700 0.243 0.000 2.576 24 S HA -0.030 4.432 4.470 -0.013 0.000 0.272 24 S C 1.210 176.012 174.600 0.336 0.000 1.352 24 S CA -0.733 57.613 58.200 0.244 0.000 1.021 24 S CB 0.718 64.023 63.200 0.173 0.000 0.887 24 S HN 0.752 nan 8.310 nan 0.000 0.542 25 L N 2.952 124.358 121.223 0.305 0.000 2.051 25 L HA 0.021 4.353 4.340 -0.013 0.000 0.214 25 L C 2.464 179.509 176.870 0.291 0.000 1.076 25 L CA 2.539 57.566 54.840 0.311 0.000 0.758 25 L CB -1.629 40.539 42.059 0.181 0.000 0.890 25 L HN 1.019 nan 8.230 nan 0.000 0.433 26 G N -1.202 107.751 108.800 0.254 0.000 2.470 26 G HA2 -0.271 3.682 3.960 -0.013 0.000 0.220 26 G HA3 -0.271 3.682 3.960 -0.013 0.000 0.220 26 G C 1.468 176.512 174.900 0.241 0.000 1.121 26 G CA 0.699 45.972 45.100 0.288 0.000 0.766 26 G HN 0.490 nan 8.290 nan 0.000 0.553 27 N N 0.174 118.986 118.700 0.185 0.000 2.142 27 N HA -0.105 4.627 4.740 -0.013 0.000 0.186 27 N C 1.975 177.399 175.510 -0.143 0.000 1.023 27 N CA 1.092 54.199 53.050 0.096 0.000 0.852 27 N CB -0.266 38.208 38.487 -0.023 0.000 0.998 27 N HN 0.568 nan 8.380 nan 0.000 0.424 28 W N 1.351 122.605 121.300 -0.077 0.000 2.358 28 W HA -0.083 4.569 4.660 -0.013 0.000 0.303 28 W C 2.371 178.766 176.519 -0.206 0.000 1.208 28 W CA 0.224 57.434 57.345 -0.225 0.000 1.274 28 W CB -0.741 28.594 29.460 -0.209 0.000 1.138 28 W HN -0.184 nan 8.180 nan 0.000 0.515 29 V N -0.492 119.481 119.914 0.098 0.000 2.358 29 V HA -0.318 3.795 4.120 -0.013 0.000 0.246 29 V C 2.185 178.133 176.094 -0.244 0.000 1.047 29 V CA 1.695 64.017 62.300 0.037 0.000 1.035 29 V CB -1.157 30.754 31.823 0.147 0.000 0.658 29 V HN 0.446 nan 8.190 nan 0.000 0.452 30 c N 0.537 118.862 118.600 -0.459 0.000 2.432 30 c HA -0.122 4.440 4.570 -0.013 0.000 0.277 30 c C 3.097 176.886 174.090 -0.502 0.000 1.249 30 c CA 0.976 56.733 56.329 -0.954 0.000 1.725 30 c CB -1.195 40.952 42.510 -0.605 0.000 2.028 30 c HN 0.576 nan 8.230 nan 0.000 0.477 31 A N 0.401 123.096 122.820 -0.207 0.000 1.902 31 A HA 0.080 4.392 4.320 -0.013 0.000 0.217 31 A C 2.493 179.932 177.584 -0.242 0.000 1.181 31 A CA 2.342 54.286 52.037 -0.155 0.000 0.623 31 A CB -1.210 17.597 19.000 -0.321 0.000 0.818 31 A HN 0.886 nan 8.150 nan 0.000 0.443 32 A N -0.069 122.603 122.820 -0.247 0.000 1.902 32 A HA -0.157 4.156 4.320 -0.013 0.000 0.217 32 A C 2.058 179.394 177.584 -0.414 0.000 1.181 32 A CA 2.393 54.320 52.037 -0.184 0.000 0.623 32 A CB -0.429 18.583 19.000 0.021 0.000 0.818 32 A HN 0.499 nan 8.150 nan 0.000 0.443 33 K N -0.530 119.402 120.400 -0.779 0.000 2.032 33 K HA -0.131 4.181 4.320 -0.013 0.000 0.209 33 K C 1.305 177.345 176.600 -0.933 0.000 1.048 33 K CA 2.005 57.432 56.287 -1.433 0.000 0.927 33 K CB -0.633 30.795 32.500 -1.786 0.000 0.712 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 1.068 120.770 119.950 -0.412 0.000 2.512 34 F HA 0.114 4.634 4.527 -0.011 0.000 0.296 34 F C 2.109 177.820 175.800 -0.148 0.000 1.110 34 F CA 0.604 58.462 58.000 -0.237 0.000 1.446 34 F CB -0.115 38.778 39.000 -0.178 0.000 1.092 34 F HN 0.083 nan 8.300 nan 0.000 0.554 35 E N -0.271 119.913 120.200 -0.027 0.000 2.112 35 E HA -0.054 4.288 4.350 -0.013 0.000 0.190 35 E C 1.827 178.429 176.600 0.002 0.000 0.979 35 E CA 1.519 57.936 56.400 0.029 0.000 0.814 35 E CB -0.161 29.562 29.700 0.039 0.000 0.762 35 E HN 0.410 nan 8.360 nan 0.000 0.460 36 S N -1.040 114.620 115.700 -0.066 0.000 2.820 36 S HA 0.101 4.563 4.470 -0.013 0.000 0.265 36 S C 0.348 174.895 174.600 -0.089 0.000 1.043 36 S CA 0.156 58.331 58.200 -0.042 0.000 1.245 36 S CB 0.149 63.350 63.200 0.001 0.000 1.187 36 S HN 0.069 nan 8.310 nan 0.000 0.673 37 N N 1.113 119.670 118.700 -0.237 0.000 2.754 37 N HA -0.215 4.517 4.740 -0.013 0.000 0.248 37 N C -0.353 175.030 175.510 -0.212 0.000 1.093 37 N CA 0.923 53.779 53.050 -0.324 0.000 0.699 37 N CB -2.368 36.036 38.487 -0.138 0.000 1.016 37 N HN 0.609 nan 8.380 nan 0.000 0.552 38 F N -3.959 115.965 119.950 -0.043 0.000 2.953 38 F HA -0.277 4.243 4.527 -0.013 0.000 0.292 38 F C 0.795 176.653 175.800 0.098 0.000 0.747 38 F CA 0.777 58.784 58.000 0.013 0.000 1.222 38 F CB -2.052 36.983 39.000 0.058 0.000 1.457 38 F HN 0.417 nan 8.300 nan 0.000 0.383 39 N N 0.873 119.694 118.700 0.202 0.000 2.426 39 N HA 0.293 5.025 4.740 -0.013 0.000 0.257 39 N C 1.177 176.777 175.510 0.150 0.000 1.002 39 N CA 0.601 53.751 53.050 0.167 0.000 0.942 39 N CB 1.262 39.806 38.487 0.096 0.000 1.112 39 N HN 0.203 nan 8.380 nan 0.000 0.499 40 T N 0.677 115.341 114.554 0.184 0.000 3.007 40 T HA -0.106 4.236 4.350 -0.013 0.000 0.270 40 T C 0.982 175.752 174.700 0.117 0.000 1.107 40 T CA 1.151 63.343 62.100 0.153 0.000 1.118 40 T CB -0.062 68.914 68.868 0.180 0.000 0.889 40 T HN 0.576 nan 8.240 nan 0.000 0.506 41 Q N 0.802 120.661 119.800 0.099 0.000 2.360 41 Q HA 0.447 4.779 4.340 -0.013 0.000 0.202 41 Q C 0.824 176.864 176.000 0.066 0.000 0.915 41 Q CA -0.188 55.665 55.803 0.083 0.000 0.943 41 Q CB 0.122 28.899 28.738 0.065 0.000 1.064 41 Q HN 0.686 nan 8.270 nan 0.000 0.511 42 A N 1.941 124.798 122.820 0.060 0.000 2.548 42 A HA 0.228 4.540 4.320 -0.013 0.000 0.247 42 A C 0.420 177.998 177.584 -0.010 0.000 1.067 42 A CA 0.371 52.425 52.037 0.028 0.000 0.757 42 A CB 0.004 19.022 19.000 0.030 0.000 0.996 42 A HN 0.238 nan 8.150 nan 0.000 0.504 43 T N 0.555 115.069 114.554 -0.067 0.000 2.903 43 T HA 0.740 5.082 4.350 -0.013 0.000 0.299 43 T C -0.931 173.678 174.700 -0.153 0.000 1.093 43 T CA -1.096 60.883 62.100 -0.202 0.000 1.002 43 T CB 1.671 70.382 68.868 -0.262 0.000 1.127 43 T HN 0.572 nan 8.240 nan 0.000 0.488 44 N N 0.783 119.366 118.700 -0.195 0.000 2.493 44 N HA 0.346 5.078 4.740 -0.013 0.000 0.279 44 N C -1.337 174.106 175.510 -0.113 0.000 1.082 44 N CA -0.691 52.295 53.050 -0.107 0.000 0.963 44 N CB 3.063 41.520 38.487 -0.050 0.000 1.627 44 N HN 0.701 nan 8.380 nan 0.000 0.499 45 R N 1.210 121.664 120.500 -0.075 0.000 2.459 45 R HA 0.384 4.716 4.340 -0.013 0.000 0.281 45 R C -0.505 175.782 176.300 -0.022 0.000 1.050 45 R CA -0.115 55.953 56.100 -0.052 0.000 1.055 45 R CB 0.539 30.818 30.300 -0.036 0.000 1.045 45 R HN 0.559 nan 8.270 nan 0.000 0.495 46 N N -0.321 118.375 118.700 -0.008 0.000 2.483 46 N HA 0.194 4.926 4.740 -0.013 0.000 0.285 46 N C 0.409 175.921 175.510 0.004 0.000 1.210 46 N CA -0.390 52.665 53.050 0.007 0.000 0.931 46 N CB 1.520 40.022 38.487 0.025 0.000 1.220 46 N HN 0.735 nan 8.380 nan 0.000 0.542 47 T N -2.724 111.835 114.554 0.008 0.000 2.833 47 T HA -0.199 4.143 4.350 -0.013 0.000 0.269 47 T C 1.097 175.798 174.700 0.002 0.000 1.054 47 T CA 1.386 63.489 62.100 0.005 0.000 1.135 47 T CB -0.486 68.387 68.868 0.008 0.000 0.869 47 T HN 0.697 nan 8.240 nan 0.000 0.466 48 D N 1.416 121.819 120.400 0.004 0.000 2.378 48 D HA 0.179 4.811 4.640 -0.013 0.000 0.227 48 D C 1.691 177.980 176.300 -0.019 0.000 1.012 48 D CA 0.744 54.740 54.000 -0.008 0.000 0.905 48 D CB -0.944 39.851 40.800 -0.008 0.000 0.895 48 D HN 0.682 nan 8.370 nan 0.000 0.532 49 G N -0.278 108.516 108.800 -0.011 0.000 2.195 49 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.246 49 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.246 49 G C 0.461 175.356 174.900 -0.008 0.000 0.984 49 G CA 0.454 45.547 45.100 -0.012 0.000 0.633 49 G HN 0.847 nan 8.290 nan 0.000 0.525 50 S N -0.513 115.182 115.700 -0.008 0.000 2.655 50 S HA 0.792 5.254 4.470 -0.013 0.000 0.265 50 S C -0.009 174.611 174.600 0.034 0.000 1.240 50 S CA 0.638 58.845 58.200 0.012 0.000 0.986 50 S CB 2.106 65.302 63.200 -0.006 0.000 0.985 50 S HN 0.730 nan 8.310 nan 0.000 0.562 51 T N 1.115 115.719 114.554 0.083 0.000 2.909 51 T HA 0.489 4.831 4.350 -0.013 0.000 0.299 51 T C -1.739 172.958 174.700 -0.006 0.000 1.073 51 T CA -0.729 61.348 62.100 -0.039 0.000 0.999 51 T CB 1.503 70.277 68.868 -0.156 0.000 1.098 51 T HN 0.628 nan 8.240 nan 0.000 0.477 52 D N 1.332 121.642 120.400 -0.150 0.000 2.168 52 D HA 0.478 5.110 4.640 -0.013 0.000 0.246 52 D C -0.997 175.189 176.300 -0.191 0.000 1.050 52 D CA -0.028 53.971 54.000 -0.002 0.000 0.857 52 D CB 1.181 42.012 40.800 0.051 0.000 1.169 52 D HN 0.400 nan 8.370 nan 0.000 0.453 53 Y N 0.143 120.504 120.300 0.102 0.000 2.442 53 Y HA 0.521 5.062 4.550 -0.015 0.000 0.344 53 Y C 1.019 176.970 175.900 0.085 0.000 0.976 53 Y CA -0.433 57.717 58.100 0.084 0.000 1.040 53 Y CB 2.260 40.767 38.460 0.079 0.000 1.228 53 Y HN 0.646 nan 8.280 nan 0.000 0.451 54 G N 1.732 110.654 108.800 0.203 0.000 2.725 54 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.220 54 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.220 54 G C 0.540 175.501 174.900 0.102 0.000 1.357 54 G CA -0.137 45.051 45.100 0.146 0.000 0.866 54 G HN 0.857 nan 8.290 nan 0.000 0.548 55 I N -0.227 120.386 120.570 0.071 0.000 2.423 55 I HA -0.014 4.148 4.170 -0.013 0.000 0.254 55 I C 2.011 178.133 176.117 0.008 0.000 1.151 55 I CA 1.498 62.819 61.300 0.036 0.000 1.421 55 I CB -0.127 37.874 38.000 0.001 0.000 1.079 55 I HN 0.377 nan 8.210 nan 0.000 0.431 56 L N -0.017 121.231 121.223 0.042 0.000 2.808 56 L HA 0.190 4.522 4.340 -0.013 0.000 0.246 56 L C 0.078 177.130 176.870 0.304 0.000 1.153 56 L CA -0.152 54.726 54.840 0.063 0.000 0.956 56 L CB 0.237 42.277 42.059 -0.032 0.000 1.270 56 L HN 0.150 nan 8.230 nan 0.000 0.528 57 Q N 1.230 121.163 119.800 0.222 0.000 2.443 57 Q HA -0.175 4.157 4.340 -0.013 0.000 0.337 57 Q C -0.250 175.920 176.000 0.285 0.000 1.401 57 Q CA 0.947 56.888 55.803 0.230 0.000 0.943 57 Q CB -1.588 27.266 28.738 0.194 0.000 1.177 57 Q HN 0.493 nan 8.270 nan 0.000 0.394 58 I N 1.176 121.923 120.570 0.295 0.000 2.416 58 I HA 0.075 4.237 4.170 -0.013 0.000 0.288 58 I C 1.293 177.628 176.117 0.363 0.000 1.051 58 I CA -0.013 61.449 61.300 0.271 0.000 1.375 58 I CB 0.615 38.742 38.000 0.211 0.000 1.407 58 I HN 0.186 nan 8.210 nan 0.000 0.516 59 N N 3.815 122.757 118.700 0.404 0.000 2.530 59 N HA -0.001 4.732 4.740 -0.013 0.000 0.273 59 N C 0.980 176.720 175.510 0.384 0.000 1.173 59 N CA -0.030 53.265 53.050 0.408 0.000 0.967 59 N CB 1.208 39.943 38.487 0.413 0.000 1.109 59 N HN 0.714 nan 8.380 nan 0.000 0.453 60 S N 3.184 119.046 115.700 0.270 0.000 2.527 60 S HA -0.068 4.394 4.470 -0.013 0.000 0.222 60 S C 1.749 176.309 174.600 -0.067 0.000 0.985 60 S CA 0.149 58.431 58.200 0.137 0.000 0.921 60 S CB 0.044 63.367 63.200 0.206 0.000 0.772 60 S HN 0.727 nan 8.310 nan 0.000 0.529 61 R N 0.139 120.529 120.500 -0.184 0.000 2.096 61 R HA -0.023 4.309 4.340 -0.013 0.000 0.235 61 R C 1.223 176.932 176.300 -0.985 0.000 1.127 61 R CA 1.978 57.713 56.100 -0.609 0.000 0.968 61 R CB -0.245 29.581 30.300 -0.791 0.000 0.861 61 R HN 0.625 nan 8.270 nan 0.000 0.440 62 W N -2.710 118.416 121.300 -0.290 0.000 3.063 62 W HA 0.290 4.941 4.660 -0.014 0.000 0.246 62 W C 1.355 177.459 176.519 -0.692 0.000 1.145 62 W CA -0.680 56.262 57.345 -0.672 0.000 1.510 62 W CB -0.416 28.220 29.460 -1.373 0.000 0.904 62 W HN -0.016 nan 8.180 nan 0.000 0.679 63 W N 0.531 121.952 121.300 0.202 0.000 2.704 63 W HA 0.251 4.903 4.660 -0.013 0.000 0.266 63 W C 0.798 177.346 176.519 0.048 0.000 1.266 63 W CA 0.301 57.720 57.345 0.123 0.000 1.377 63 W CB -0.218 29.316 29.460 0.123 0.000 1.082 63 W HN -0.275 nan 8.180 nan 0.000 0.608 64 c N -1.058 117.645 118.600 0.171 0.000 3.241 64 c HA 0.636 5.199 4.570 -0.013 0.000 0.312 64 c C -0.740 173.329 174.090 -0.036 0.000 1.350 64 c CA -1.431 54.927 56.329 0.050 0.000 1.415 64 c CB 0.965 43.473 42.510 -0.004 0.000 1.770 64 c HN 0.153 nan 8.230 nan 0.000 0.466 65 N N 0.814 119.475 118.700 -0.066 0.000 2.425 65 N HA 0.502 5.234 4.740 -0.013 0.000 0.268 65 N C 0.136 175.578 175.510 -0.114 0.000 0.991 65 N CA -0.066 52.938 53.050 -0.077 0.000 0.931 65 N CB 1.067 39.522 38.487 -0.054 0.000 1.130 65 N HN 0.855 nan 8.380 nan 0.000 0.493 66 D N 2.192 122.536 120.400 -0.093 0.000 2.469 66 D HA 0.184 4.816 4.640 -0.013 0.000 0.213 66 D C 1.060 177.348 176.300 -0.019 0.000 1.135 66 D CA 0.223 54.178 54.000 -0.075 0.000 0.834 66 D CB -0.334 40.455 40.800 -0.017 0.000 1.009 66 D HN 0.696 nan 8.370 nan 0.000 0.507 67 G N 2.102 110.886 108.800 -0.027 0.000 2.168 67 G HA2 -0.384 3.568 3.960 -0.013 0.000 0.263 67 G HA3 -0.384 3.568 3.960 -0.013 0.000 0.263 67 G C 0.843 175.738 174.900 -0.010 0.000 0.977 67 G CA 0.601 45.690 45.100 -0.019 0.000 0.659 67 G HN 0.673 nan 8.290 nan 0.000 0.533 68 R N -1.251 119.248 120.500 -0.001 0.000 2.592 68 R HA 0.398 4.730 4.340 -0.013 0.000 0.439 68 R C -0.342 175.953 176.300 -0.008 0.000 0.995 68 R CA 0.268 56.368 56.100 0.001 0.000 1.141 68 R CB -0.057 30.255 30.300 0.019 0.000 1.495 68 R HN 0.155 nan 8.270 nan 0.000 0.579 69 T N 3.092 117.630 114.554 -0.027 0.000 3.053 69 T HA 0.346 4.688 4.350 -0.013 0.000 0.363 69 T C -2.664 171.983 174.700 -0.089 0.000 1.239 69 T CA -1.625 60.440 62.100 -0.058 0.000 1.071 69 T CB 1.503 70.330 68.868 -0.067 0.000 1.089 69 T HN 0.037 nan 8.240 nan 0.000 0.527 70 P HA 0.286 nan 4.420 nan 0.000 0.263 70 P C 1.079 178.309 177.300 -0.117 0.000 1.195 70 P CA 0.689 63.740 63.100 -0.081 0.000 0.762 70 P CB 0.286 31.949 31.700 -0.062 0.000 0.799 71 G N 1.673 110.402 108.800 -0.118 0.000 2.136 71 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.242 71 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.242 71 G C 0.452 175.212 174.900 -0.233 0.000 0.989 71 G CA 0.145 45.151 45.100 -0.157 0.000 0.682 71 G HN 0.781 nan 8.290 nan 0.000 0.522 72 S N -0.915 114.661 115.700 -0.207 0.000 2.573 72 S HA 0.458 4.920 4.470 -0.013 0.000 0.277 72 S C 1.647 176.117 174.600 -0.218 0.000 1.346 72 S CA 0.475 58.523 58.200 -0.252 0.000 1.034 72 S CB 0.702 63.804 63.200 -0.163 0.000 0.879 72 S HN 0.447 nan 8.310 nan 0.000 0.528 73 R N 1.622 121.976 120.500 -0.244 0.000 2.254 73 R HA 0.159 4.491 4.340 -0.013 0.000 0.193 73 R C 0.205 176.449 176.300 -0.095 0.000 0.929 73 R CA 0.210 56.222 56.100 -0.146 0.000 1.038 73 R CB -0.118 30.121 30.300 -0.102 0.000 1.009 73 R HN 0.803 nan 8.270 nan 0.000 0.512 74 N N 1.131 119.777 118.700 -0.091 0.000 2.740 74 N HA -0.180 4.552 4.740 -0.013 0.000 0.248 74 N C 0.339 175.860 175.510 0.018 0.000 1.062 74 N CA 0.246 53.282 53.050 -0.023 0.000 0.704 74 N CB -1.241 37.234 38.487 -0.020 0.000 0.968 74 N HN 0.247 nan 8.380 nan 0.000 0.547 75 L N -1.555 119.670 121.223 0.004 0.000 2.187 75 L HA -0.199 4.133 4.340 -0.013 0.000 0.213 75 L C 1.989 178.987 176.870 0.212 0.000 1.100 75 L CA 1.459 56.345 54.840 0.076 0.000 0.765 75 L CB -0.273 41.754 42.059 -0.053 0.000 0.904 75 L HN 0.472 nan 8.230 nan 0.000 0.437 76 c N -1.023 117.736 118.600 0.266 0.000 2.696 76 c HA 0.085 4.647 4.570 -0.013 0.000 0.264 76 c C 1.329 175.485 174.090 0.110 0.000 1.288 76 c CA -0.387 56.067 56.329 0.208 0.000 1.717 76 c CB -1.647 40.991 42.510 0.214 0.000 1.893 76 c HN 0.684 nan 8.230 nan 0.000 0.577 77 N N 1.061 119.811 118.700 0.083 0.000 2.746 77 N HA -0.186 4.546 4.740 -0.013 0.000 0.250 77 N C -0.800 174.727 175.510 0.029 0.000 1.055 77 N CA 0.569 53.645 53.050 0.043 0.000 0.699 77 N CB -0.880 37.630 38.487 0.039 0.000 0.919 77 N HN 0.721 nan 8.380 nan 0.000 0.548 78 I N -3.533 117.051 120.570 0.023 0.000 3.004 78 I HA 0.610 4.772 4.170 -0.013 0.000 0.305 78 I C -2.841 173.260 176.117 -0.026 0.000 1.312 78 I CA -2.140 59.161 61.300 0.002 0.000 0.992 78 I CB 2.080 40.084 38.000 0.008 0.000 1.282 78 I HN -0.231 nan 8.210 nan 0.000 0.449 79 P HA 0.185 nan 4.420 nan 0.000 0.275 79 P C 0.407 177.623 177.300 -0.139 0.000 1.227 79 P CA -0.315 62.736 63.100 -0.081 0.000 0.781 79 P CB 1.059 32.722 31.700 -0.061 0.000 0.906 80 c N 1.449 119.887 118.600 -0.270 0.000 2.410 80 c HA -0.136 4.426 4.570 -0.013 0.000 0.281 80 c C 2.820 176.685 174.090 -0.374 0.000 1.318 80 c CA 1.819 57.837 56.329 -0.518 0.000 1.776 80 c CB -1.893 39.814 42.510 -1.338 0.000 1.942 80 c HN 0.694 nan 8.230 nan 0.000 0.508 81 S N 1.755 117.324 115.700 -0.218 0.000 2.442 81 S HA -0.060 4.402 4.470 -0.013 0.000 0.236 81 S C 1.871 176.460 174.600 -0.018 0.000 1.007 81 S CA 1.200 59.364 58.200 -0.060 0.000 0.965 81 S CB -0.464 62.727 63.200 -0.016 0.000 0.773 81 S HN 0.648 nan 8.310 nan 0.000 0.504 82 A N 1.622 124.419 122.820 -0.038 0.000 2.125 82 A HA 0.222 4.534 4.320 -0.013 0.000 0.219 82 A C 2.039 179.625 177.584 0.005 0.000 1.156 82 A CA 0.928 52.959 52.037 -0.012 0.000 0.671 82 A CB -0.704 18.287 19.000 -0.016 0.000 0.794 82 A HN 0.600 nan 8.150 nan 0.000 0.459 83 L N -0.880 120.350 121.223 0.011 0.000 2.591 83 L HA 0.122 4.454 4.340 -0.013 0.000 0.228 83 L C 1.286 178.209 176.870 0.088 0.000 1.133 83 L CA 0.112 54.982 54.840 0.050 0.000 0.880 83 L CB -0.107 42.003 42.059 0.085 0.000 1.033 83 L HN 0.344 nan 8.230 nan 0.000 0.450 84 L N -1.803 119.474 121.223 0.089 0.000 2.693 84 L HA 0.172 4.504 4.340 -0.013 0.000 0.235 84 L C 1.319 178.238 176.870 0.082 0.000 1.127 84 L CA -0.131 54.773 54.840 0.107 0.000 0.914 84 L CB 0.272 42.406 42.059 0.126 0.000 1.193 84 L HN 0.079 nan 8.230 nan 0.000 0.502 85 S N -0.502 115.236 115.700 0.062 0.000 2.584 85 S HA 0.038 4.500 4.470 -0.013 0.000 0.270 85 S C 1.455 176.101 174.600 0.077 0.000 1.346 85 S CA -0.167 58.065 58.200 0.053 0.000 1.018 85 S CB 1.295 64.517 63.200 0.035 0.000 0.899 85 S HN 0.183 nan 8.310 nan 0.000 0.542 86 S N 1.156 116.895 115.700 0.065 0.000 2.453 86 S HA -0.013 4.449 4.470 -0.013 0.000 0.231 86 S C 0.422 175.101 174.600 0.132 0.000 1.005 86 S CA 0.475 58.719 58.200 0.074 0.000 0.949 86 S CB -0.235 62.963 63.200 -0.004 0.000 0.774 86 S HN 0.797 nan 8.310 nan 0.000 0.510 87 D N 1.665 122.115 120.400 0.083 0.000 2.339 87 D HA 0.114 4.746 4.640 -0.013 0.000 0.241 87 D C 1.043 177.344 176.300 0.003 0.000 1.183 87 D CA -0.441 53.597 54.000 0.064 0.000 0.859 87 D CB 0.533 41.358 40.800 0.041 0.000 1.067 87 D HN 0.331 nan 8.370 nan 0.000 0.484 88 I N 0.979 121.507 120.570 -0.069 0.000 3.444 88 I HA -0.056 4.106 4.170 -0.013 0.000 0.287 88 I C 1.288 177.202 176.117 -0.338 0.000 1.302 88 I CA -0.018 61.151 61.300 -0.218 0.000 1.368 88 I CB -0.276 37.513 38.000 -0.351 0.000 1.048 88 I HN 0.091 nan 8.210 nan 0.000 0.487 89 T N 2.001 116.367 114.554 -0.314 0.000 2.624 89 T HA -0.268 4.074 4.350 -0.013 0.000 0.268 89 T C 2.118 176.735 174.700 -0.137 0.000 1.041 89 T CA 2.226 64.187 62.100 -0.231 0.000 1.159 89 T CB -0.383 68.488 68.868 0.005 0.000 0.863 89 T HN 0.659 nan 8.240 nan 0.000 0.434 90 A N 0.743 123.514 122.820 -0.083 0.000 1.969 90 A HA -0.087 4.225 4.320 -0.013 0.000 0.218 90 A C 2.573 180.115 177.584 -0.070 0.000 1.169 90 A CA 1.980 53.986 52.037 -0.053 0.000 0.635 90 A CB -1.166 17.820 19.000 -0.023 0.000 0.810 90 A HN 0.463 nan 8.150 nan 0.000 0.445 91 T N -0.347 114.151 114.554 -0.093 0.000 2.674 91 T HA -0.126 4.216 4.350 -0.013 0.000 0.265 91 T C 1.920 176.528 174.700 -0.153 0.000 1.039 91 T CA 1.724 63.770 62.100 -0.090 0.000 1.150 91 T CB -0.392 68.420 68.868 -0.092 0.000 0.864 91 T HN 0.154 nan 8.240 nan 0.000 0.427 92 V N 2.114 121.880 119.914 -0.246 0.000 2.287 92 V HA -0.247 3.865 4.120 -0.013 0.000 0.248 92 V C 2.161 178.085 176.094 -0.282 0.000 1.053 92 V CA 1.961 64.060 62.300 -0.334 0.000 1.027 92 V CB -0.808 30.782 31.823 -0.389 0.000 0.646 92 V HN 0.565 nan 8.190 nan 0.000 0.447 93 N N -0.979 117.611 118.700 -0.183 0.000 2.120 93 N HA -0.228 4.504 4.740 -0.013 0.000 0.188 93 N C 1.911 177.356 175.510 -0.107 0.000 1.024 93 N CA 1.566 54.535 53.050 -0.133 0.000 0.852 93 N CB -0.313 38.137 38.487 -0.062 0.000 1.003 93 N HN 0.522 nan 8.380 nan 0.000 0.424 94 c N 0.827 119.380 118.600 -0.080 0.000 2.466 94 c HA 0.123 4.685 4.570 -0.013 0.000 0.278 94 c C 2.893 176.913 174.090 -0.117 0.000 1.288 94 c CA 0.799 57.098 56.329 -0.051 0.000 1.722 94 c CB -1.154 41.357 42.510 0.000 0.000 2.017 94 c HN 0.476 nan 8.230 nan 0.000 0.488 95 A N 0.412 123.179 122.820 -0.089 0.000 1.940 95 A HA -0.198 4.114 4.320 -0.013 0.000 0.219 95 A C 2.171 179.751 177.584 -0.007 0.000 1.176 95 A CA 1.862 53.925 52.037 0.043 0.000 0.631 95 A CB -0.558 18.425 19.000 -0.028 0.000 0.814 95 A HN 0.773 nan 8.150 nan 0.000 0.446 96 K N -0.430 119.841 120.400 -0.215 0.000 2.097 96 K HA -0.102 4.210 4.320 -0.013 0.000 0.206 96 K C 1.928 178.552 176.600 0.040 0.000 1.049 96 K CA 1.187 57.336 56.287 -0.229 0.000 0.933 96 K CB -0.075 32.094 32.500 -0.552 0.000 0.717 96 K HN 0.198 nan 8.250 nan 0.000 0.442 97 K N 1.069 121.459 120.400 -0.016 0.000 2.057 97 K HA -0.061 4.251 4.320 -0.013 0.000 0.206 97 K C 2.100 178.665 176.600 -0.059 0.000 1.050 97 K CA 1.188 57.498 56.287 0.038 0.000 0.935 97 K CB -0.313 32.246 32.500 0.099 0.000 0.715 97 K HN 0.179 nan 8.250 nan 0.000 0.439 98 I N 0.327 120.686 120.570 -0.352 0.000 2.142 98 I HA -0.246 3.916 4.170 -0.013 0.000 0.240 98 I C 2.385 178.377 176.117 -0.209 0.000 1.078 98 I CA 0.930 61.849 61.300 -0.635 0.000 1.343 98 I CB -0.390 36.961 38.000 -1.082 0.000 1.046 98 I HN -0.116 nan 8.210 nan 0.000 0.405 99 V N 0.031 119.971 119.914 0.043 0.000 2.759 99 V HA -0.213 3.899 4.120 -0.013 0.000 0.256 99 V C 2.222 178.404 176.094 0.147 0.000 1.080 99 V CA 2.106 64.495 62.300 0.149 0.000 1.101 99 V CB -0.113 31.941 31.823 0.385 0.000 0.698 99 V HN 0.387 nan 8.190 nan 0.000 0.477 100 S N -0.703 115.095 115.700 0.162 0.000 2.562 100 S HA -0.069 4.393 4.470 -0.013 0.000 0.221 100 S C 1.391 176.048 174.600 0.095 0.000 0.975 100 S CA 0.772 59.060 58.200 0.146 0.000 0.918 100 S CB -0.188 63.119 63.200 0.179 0.000 0.772 100 S HN 0.724 nan 8.310 nan 0.000 0.531 101 D N 0.590 121.036 120.400 0.077 0.000 2.378 101 D HA 0.137 4.769 4.640 -0.013 0.000 0.227 101 D C 1.411 177.733 176.300 0.036 0.000 1.012 101 D CA 0.997 55.043 54.000 0.076 0.000 0.905 101 D CB -0.145 40.733 40.800 0.130 0.000 0.895 101 D HN 0.432 nan 8.370 nan 0.000 0.532 102 G N 0.028 108.849 108.800 0.034 0.000 2.799 102 G HA2 -0.273 3.679 3.960 -0.013 0.000 0.200 102 G HA3 -0.273 3.679 3.960 -0.013 0.000 0.200 102 G C 0.933 175.846 174.900 0.022 0.000 1.206 102 G CA 0.028 45.142 45.100 0.022 0.000 0.827 102 G HN 0.374 nan 8.290 nan 0.000 0.511 103 N N 1.830 120.531 118.700 0.001 0.000 2.270 103 N HA 0.419 5.151 4.740 -0.013 0.000 0.198 103 N C 1.471 176.995 175.510 0.022 0.000 1.117 103 N CA 0.758 53.816 53.050 0.013 0.000 0.845 103 N CB 0.720 39.203 38.487 -0.007 0.000 0.980 103 N HN 1.211 nan 8.380 nan 0.000 0.486 104 G N 2.002 110.814 108.800 0.020 0.000 2.596 104 G HA2 -0.393 3.559 3.960 -0.013 0.000 0.295 104 G HA3 -0.393 3.559 3.960 -0.013 0.000 0.295 104 G C 0.768 175.523 174.900 -0.241 0.000 1.240 104 G CA 0.281 45.377 45.100 -0.005 0.000 0.985 104 G HN 0.183 nan 8.290 nan 0.000 0.555 105 M N 1.553 120.755 119.600 -0.663 0.000 2.630 105 M HA -0.001 4.471 4.480 -0.013 0.000 0.254 105 M C 2.094 178.260 176.300 -0.224 0.000 1.092 105 M CA 0.781 55.550 55.300 -0.885 0.000 1.087 105 M CB -0.449 30.649 32.600 -2.503 0.000 1.453 105 M HN 0.487 nan 8.290 nan 0.000 0.509 106 N N 1.078 119.798 118.700 0.034 0.000 2.443 106 N HA -0.092 4.640 4.740 -0.013 0.000 0.184 106 N C 1.620 177.178 175.510 0.081 0.000 1.037 106 N CA 1.111 54.316 53.050 0.258 0.000 0.896 106 N CB -0.080 38.539 38.487 0.220 0.000 0.959 106 N HN 0.350 nan 8.380 nan 0.000 0.442 107 A N 0.445 123.195 122.820 -0.118 0.000 2.024 107 A HA -0.124 4.188 4.320 -0.013 0.000 0.220 107 A C 0.689 178.049 177.584 -0.374 0.000 1.164 107 A CA 0.657 52.485 52.037 -0.347 0.000 0.643 107 A CB -0.238 18.328 19.000 -0.723 0.000 0.806 107 A HN 0.301 nan 8.150 nan 0.000 0.451 108 W N -0.171 121.119 121.300 -0.016 0.000 2.311 108 W HA 0.365 5.018 4.660 -0.013 0.000 0.317 108 W C 1.123 177.717 176.519 0.124 0.000 1.065 108 W CA -0.730 56.638 57.345 0.038 0.000 1.364 108 W CB 1.097 30.554 29.460 -0.005 0.000 1.233 108 W HN 0.053 nan 8.180 nan 0.000 0.409 109 V N 4.937 124.990 119.914 0.232 0.000 2.332 109 V HA -0.298 3.814 4.120 -0.013 0.000 0.248 109 V C 1.997 178.181 176.094 0.149 0.000 1.055 109 V CA 3.027 65.422 62.300 0.157 0.000 1.038 109 V CB -0.331 31.550 31.823 0.097 0.000 0.651 109 V HN 0.587 nan 8.190 nan 0.000 0.450 110 A N -1.401 121.528 122.820 0.183 0.000 2.015 110 A HA -0.222 4.090 4.320 -0.013 0.000 0.219 110 A C 1.901 179.557 177.584 0.120 0.000 1.163 110 A CA 1.650 53.757 52.037 0.116 0.000 0.646 110 A CB -0.960 18.127 19.000 0.144 0.000 0.806 110 A HN 0.890 nan 8.150 nan 0.000 0.448 111 W N 0.517 121.850 121.300 0.054 0.000 2.379 111 W HA -0.106 4.545 4.660 -0.014 0.000 0.307 111 W C 2.361 178.879 176.519 -0.002 0.000 1.200 111 W CA 1.762 59.106 57.345 -0.002 0.000 1.297 111 W CB -0.181 29.250 29.460 -0.048 0.000 1.140 111 W HN 0.257 nan 8.180 nan 0.000 0.507 112 R N 0.270 120.816 120.500 0.078 0.000 2.081 112 R HA -0.188 4.144 4.340 -0.013 0.000 0.235 112 R C 1.809 177.963 176.300 -0.243 0.000 1.131 112 R CA 1.937 57.956 56.100 -0.136 0.000 0.960 112 R CB -0.591 29.771 30.300 0.103 0.000 0.856 112 R HN 0.187 nan 8.270 nan 0.000 0.436 113 N N 0.102 118.715 118.700 -0.145 0.000 2.354 113 N HA -0.072 4.660 4.740 -0.013 0.000 0.179 113 N C 1.082 176.453 175.510 -0.232 0.000 1.021 113 N CA 1.062 54.017 53.050 -0.159 0.000 0.887 113 N CB 0.134 38.559 38.487 -0.102 0.000 0.974 113 N HN 0.328 nan 8.380 nan 0.000 0.437 114 R N -1.569 118.760 120.500 -0.285 0.000 2.517 114 R HA 0.333 4.665 4.340 -0.013 0.000 0.265 114 R C 0.899 177.041 176.300 -0.264 0.000 0.921 114 R CA 0.058 55.943 56.100 -0.357 0.000 1.054 114 R CB 0.433 30.336 30.300 -0.662 0.000 1.340 114 R HN 0.141 nan 8.270 nan 0.000 0.551 115 c N 0.733 119.114 118.600 -0.365 0.000 2.553 115 c HA 0.194 4.756 4.570 -0.013 0.000 0.447 115 c C 1.093 174.865 174.090 -0.531 0.000 1.351 115 c CA -0.409 55.711 56.329 -0.348 0.000 2.354 115 c CB 0.196 42.482 42.510 -0.374 0.000 2.905 115 c HN 0.259 nan 8.230 nan 0.000 0.554 116 K N 1.290 121.060 120.400 -1.051 0.000 2.491 116 K HA 0.293 4.605 4.320 -0.013 0.000 0.279 116 K C 1.143 177.510 176.600 -0.389 0.000 1.026 116 K CA 1.268 56.974 56.287 -0.968 0.000 1.070 116 K CB -0.168 31.622 32.500 -1.184 0.000 0.887 116 K HN 0.649 nan 8.250 nan 0.000 0.481 117 G N 2.504 111.188 108.800 -0.193 0.000 2.162 117 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.260 117 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.260 117 G C 0.187 175.057 174.900 -0.050 0.000 0.976 117 G CA 0.768 45.816 45.100 -0.087 0.000 0.655 117 G HN 0.834 nan 8.290 nan 0.000 0.533 118 T N -2.544 111.987 114.554 -0.038 0.000 2.910 118 T HA 0.552 4.895 4.350 -0.013 0.000 0.279 118 T C -0.050 174.691 174.700 0.069 0.000 0.989 118 T CA 0.223 62.334 62.100 0.020 0.000 0.968 118 T CB 1.994 70.892 68.868 0.050 0.000 1.135 118 T HN 0.142 nan 8.240 nan 0.000 0.562 119 D N 1.193 121.638 120.400 0.075 0.000 2.551 119 D HA 0.117 4.749 4.640 -0.013 0.000 0.223 119 D C 1.551 177.934 176.300 0.139 0.000 1.144 119 D CA -0.512 53.535 54.000 0.078 0.000 1.025 119 D CB -0.295 40.524 40.800 0.033 0.000 1.085 119 D HN 0.515 nan 8.370 nan 0.000 0.506 120 V N 1.143 121.187 119.914 0.217 0.000 2.913 120 V HA -0.173 3.939 4.120 -0.013 0.000 0.260 120 V C 1.835 178.127 176.094 0.330 0.000 1.098 120 V CA 1.059 63.596 62.300 0.394 0.000 1.121 120 V CB -0.631 31.410 31.823 0.362 0.000 0.714 120 V HN 0.401 nan 8.190 nan 0.000 0.487 121 Q N 0.456 120.366 119.800 0.183 0.000 2.364 121 Q HA -0.098 4.234 4.340 -0.013 0.000 0.209 121 Q C 2.398 178.448 176.000 0.083 0.000 0.977 121 Q CA 1.513 57.397 55.803 0.135 0.000 0.885 121 Q CB -0.268 28.520 28.738 0.082 0.000 0.941 121 Q HN 0.830 nan 8.270 nan 0.000 0.464 122 A N -0.217 122.605 122.820 0.003 0.000 2.024 122 A HA -0.181 4.131 4.320 -0.013 0.000 0.220 122 A C 1.374 178.823 177.584 -0.226 0.000 1.164 122 A CA 0.918 52.854 52.037 -0.169 0.000 0.643 122 A CB -0.920 17.887 19.000 -0.322 0.000 0.806 122 A HN 0.517 nan 8.150 nan 0.000 0.451 123 W N 0.136 121.481 121.300 0.075 0.000 2.465 123 W HA 0.021 4.671 4.660 -0.015 0.000 0.268 123 W C 1.638 178.195 176.519 0.064 0.000 1.242 123 W CA 0.987 58.381 57.345 0.082 0.000 1.248 123 W CB -0.192 29.331 29.460 0.104 0.000 1.118 123 W HN 0.513 nan 8.180 nan 0.000 0.587 124 I N -2.221 118.468 120.570 0.199 0.000 4.081 124 I HA 0.334 4.496 4.170 -0.013 0.000 0.333 124 I C 1.010 177.169 176.117 0.069 0.000 1.413 124 I CA -0.642 60.738 61.300 0.133 0.000 1.110 124 I CB -0.356 37.724 38.000 0.134 0.000 1.082 124 I HN -0.313 nan 8.210 nan 0.000 0.402 125 R N 2.314 122.837 120.500 0.038 0.000 2.522 125 R HA 0.312 4.644 4.340 -0.013 0.000 0.284 125 R C 1.242 177.545 176.300 0.006 0.000 1.032 125 R CA 1.451 57.556 56.100 0.008 0.000 1.049 125 R CB 0.312 30.597 30.300 -0.025 0.000 0.956 125 R HN 0.561 nan 8.270 nan 0.000 0.422 126 G N 2.712 111.517 108.800 0.008 0.000 2.179 126 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.260 126 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.260 126 G C 0.008 174.915 174.900 0.012 0.000 0.977 126 G CA 0.122 45.225 45.100 0.006 0.000 0.641 126 G HN 0.685 nan 8.290 nan 0.000 0.533 127 c N 0.476 119.088 118.600 0.021 0.000 2.466 127 c HA 0.654 5.216 4.570 -0.013 0.000 0.379 127 c C 1.168 175.269 174.090 0.018 0.000 1.251 127 c CA -0.744 55.597 56.329 0.021 0.000 2.263 127 c CB 0.981 43.508 42.510 0.028 0.000 2.511 127 c HN 0.581 nan 8.230 nan 0.000 0.573 128 R N 2.288 122.796 120.500 0.014 0.000 2.248 128 R HA 0.565 4.897 4.340 -0.013 0.000 0.337 128 R C -0.973 175.336 176.300 0.014 0.000 1.106 128 R CA 0.079 56.186 56.100 0.012 0.000 0.959 128 R CB -0.214 30.091 30.300 0.009 0.000 1.075 128 R HN 0.720 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.074 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502