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 2i25_1_M 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 0.000 176.619 176.600 0.032 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 2 V N 4.437 124.359 119.914 0.013 0.000 2.333 2 V HA 0.401 4.521 4.120 0.000 0.000 0.274 2 V C -0.311 175.833 176.094 0.083 0.000 1.028 2 V CA -0.570 61.798 62.300 0.112 0.000 0.851 2 V CB 0.169 32.053 31.823 0.102 0.000 1.000 2 V HN 0.564 nan 8.190 nan 0.000 0.456 3 F N 2.762 122.740 119.950 0.046 0.000 2.459 3 F HA 0.487 5.014 4.527 -0.000 0.000 0.346 3 F C 1.401 177.154 175.800 -0.079 0.000 1.128 3 F CA 0.677 58.644 58.000 -0.055 0.000 1.268 3 F CB 0.650 39.548 39.000 -0.170 0.000 1.161 3 F HN 0.561 nan 8.300 nan 0.000 0.583 4 G N 2.016 110.859 108.800 0.072 0.000 2.572 4 G HA2 0.170 4.130 3.960 0.000 0.000 0.261 4 G HA3 0.170 4.130 3.960 0.000 0.000 0.261 4 G C 0.816 175.600 174.900 -0.194 0.000 1.197 4 G CA -0.570 44.535 45.100 0.010 0.000 0.870 4 G HN 0.783 nan 8.290 nan 0.000 0.548 5 R N -0.207 120.195 120.500 -0.163 0.000 2.073 5 R HA -0.093 4.247 4.340 0.000 0.000 0.234 5 R C 2.321 178.538 176.300 -0.138 0.000 1.134 5 R CA 1.915 57.858 56.100 -0.261 0.000 0.952 5 R CB -0.558 29.830 30.300 0.148 0.000 0.850 5 R HN 0.523 nan 8.270 nan 0.000 0.433 6 c N 0.554 119.136 118.600 -0.030 0.000 2.450 6 c HA 0.018 4.588 4.570 0.000 0.000 0.279 6 c C 2.471 176.559 174.090 -0.004 0.000 1.335 6 c CA 0.419 56.748 56.329 -0.002 0.000 1.749 6 c CB -0.593 41.928 42.510 0.018 0.000 1.963 6 c HN 0.632 nan 8.230 nan 0.000 0.501 7 E N 0.624 120.829 120.200 0.009 0.000 2.031 7 E HA -0.239 4.111 4.350 0.000 0.000 0.193 7 E C 2.057 178.728 176.600 0.119 0.000 0.994 7 E CA 1.159 57.611 56.400 0.086 0.000 0.800 7 E CB -0.187 29.588 29.700 0.125 0.000 0.752 7 E HN 0.471 nan 8.360 nan 0.000 0.447 8 L N 0.959 122.177 121.223 -0.007 0.000 2.046 8 L HA -0.119 4.221 4.340 0.000 0.000 0.208 8 L C 2.294 179.033 176.870 -0.220 0.000 1.077 8 L CA 2.178 56.824 54.840 -0.322 0.000 0.747 8 L CB -0.786 40.880 42.059 -0.654 0.000 0.896 8 L HN 0.180 nan 8.230 nan 0.000 0.432 9 A N -0.476 122.265 122.820 -0.130 0.000 1.892 9 A HA -0.203 4.117 4.320 0.000 0.000 0.218 9 A C 2.461 180.030 177.584 -0.024 0.000 1.188 9 A CA 2.137 54.147 52.037 -0.044 0.000 0.631 9 A CB -1.256 17.754 19.000 0.015 0.000 0.822 9 A HN 0.580 nan 8.150 nan 0.000 0.447 10 A N -0.428 122.387 122.820 -0.008 0.000 1.933 10 A HA 0.167 4.487 4.320 0.000 0.000 0.218 10 A C 2.485 180.073 177.584 0.007 0.000 1.175 10 A CA 2.142 54.183 52.037 0.006 0.000 0.628 10 A CB -0.915 18.097 19.000 0.020 0.000 0.814 10 A HN 1.058 nan 8.150 nan 0.000 0.444 11 A N -0.733 122.094 122.820 0.011 0.000 1.897 11 A HA -0.017 4.303 4.320 0.000 0.000 0.215 11 A C 2.244 179.870 177.584 0.070 0.000 1.181 11 A CA 1.614 53.685 52.037 0.057 0.000 0.620 11 A CB -0.486 18.548 19.000 0.057 0.000 0.821 11 A HN 0.498 nan 8.150 nan 0.000 0.443 12 M N -0.794 118.767 119.600 -0.066 0.000 2.159 12 M HA -0.137 4.343 4.480 0.000 0.000 0.263 12 M C 2.244 178.498 176.300 -0.077 0.000 1.063 12 M CA 1.758 56.985 55.300 -0.123 0.000 1.110 12 M CB -0.258 32.229 32.600 -0.187 0.000 1.374 12 M HN 0.444 nan 8.290 nan 0.000 0.411 13 K N 0.568 120.945 120.400 -0.039 0.000 2.032 13 K HA -0.230 4.090 4.320 0.000 0.000 0.209 13 K C 2.099 178.676 176.600 -0.038 0.000 1.048 13 K CA 1.641 57.913 56.287 -0.026 0.000 0.927 13 K CB -0.118 32.379 32.500 -0.003 0.000 0.712 13 K HN 0.173 nan 8.250 nan 0.000 0.441 14 R N -0.334 120.139 120.500 -0.046 0.000 2.120 14 R HA -0.148 4.193 4.340 0.000 0.000 0.234 14 R C 1.485 177.672 176.300 -0.188 0.000 1.123 14 R CA 1.780 57.813 56.100 -0.110 0.000 0.975 14 R CB -0.184 30.039 30.300 -0.128 0.000 0.866 14 R HN 0.372 nan 8.270 nan 0.000 0.446 15 H N -1.315 117.676 119.070 -0.131 0.000 2.556 15 H HA 0.178 4.734 4.556 0.000 0.000 0.268 15 H C 0.874 176.079 175.328 -0.204 0.000 0.996 15 H CA 0.902 56.845 56.048 -0.175 0.000 1.157 15 H CB 0.623 30.246 29.762 -0.233 0.000 1.355 15 H HN 0.558 nan 8.280 nan 0.000 0.597 16 G N 0.374 109.129 108.800 -0.074 0.000 2.147 16 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 16 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 16 G C 0.916 175.752 174.900 -0.106 0.000 1.005 16 G CA 0.397 45.462 45.100 -0.058 0.000 0.713 16 G HN 0.432 nan 8.290 nan 0.000 0.515 17 L N -0.193 120.876 121.223 -0.258 0.000 2.395 17 L HA 0.128 4.468 4.340 0.000 0.000 0.218 17 L C 1.354 178.171 176.870 -0.087 0.000 1.130 17 L CA 0.452 55.004 54.840 -0.481 0.000 0.826 17 L CB -0.030 41.397 42.059 -1.053 0.000 0.941 17 L HN 0.268 nan 8.230 nan 0.000 0.451 18 D N 0.712 121.135 120.400 0.039 0.000 2.382 18 D HA -0.043 4.598 4.640 0.000 0.000 0.259 18 D C 0.708 177.126 176.300 0.196 0.000 1.224 18 D CA 0.402 54.497 54.000 0.159 0.000 0.894 18 D CB 0.297 41.160 40.800 0.104 0.000 1.127 18 D HN 0.044 nan 8.370 nan 0.000 0.487 19 N N 2.429 121.291 118.700 0.270 0.000 2.850 19 N HA -0.291 4.449 4.740 0.000 0.000 0.249 19 N C -1.131 174.517 175.510 0.231 0.000 1.060 19 N CA 0.405 53.581 53.050 0.210 0.000 0.825 19 N CB -1.947 36.607 38.487 0.111 0.000 1.132 19 N HN 0.481 nan 8.380 nan 0.000 0.564 20 Y N 1.931 122.374 120.300 0.238 0.000 2.496 20 Y HA 0.218 4.768 4.550 -0.000 0.000 0.334 20 Y C 1.006 177.109 175.900 0.339 0.000 1.080 20 Y CA 0.203 58.424 58.100 0.202 0.000 1.355 20 Y CB 0.417 38.922 38.460 0.075 0.000 1.193 20 Y HN 0.110 nan 8.280 nan 0.000 0.523 21 R N 3.762 124.137 120.500 -0.207 0.000 3.847 21 R HA -0.221 4.120 4.340 0.000 0.000 0.304 21 R C 0.975 177.300 176.300 0.041 0.000 1.203 21 R CA 1.021 57.109 56.100 -0.020 0.000 0.835 21 R CB -2.264 28.139 30.300 0.171 0.000 1.253 21 R HN 1.418 nan 8.270 nan 0.000 0.516 22 G N -1.559 107.244 108.800 0.005 0.000 2.141 22 G HA2 -0.358 3.602 3.960 0.000 0.000 0.242 22 G HA3 -0.358 3.602 3.960 0.000 0.000 0.242 22 G C -0.307 174.470 174.900 -0.205 0.000 0.982 22 G CA 0.347 45.375 45.100 -0.120 0.000 0.662 22 G HN 0.353 nan 8.290 nan 0.000 0.527 23 Y N 2.226 122.611 120.300 0.142 0.000 2.385 23 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 23 Y C 1.196 177.239 175.900 0.237 0.000 0.965 23 Y CA -0.301 57.863 58.100 0.106 0.000 1.180 23 Y CB 1.232 39.630 38.460 -0.104 0.000 1.139 23 Y HN 0.393 nan 8.280 nan 0.000 0.502 24 S N 2.509 118.369 115.700 0.266 0.000 2.569 24 S HA -0.046 4.424 4.470 0.000 0.000 0.274 24 S C 1.217 176.032 174.600 0.359 0.000 1.353 24 S CA -0.698 57.659 58.200 0.262 0.000 1.023 24 S CB 0.704 64.012 63.200 0.181 0.000 0.876 24 S HN 0.774 nan 8.310 nan 0.000 0.540 25 L N 3.066 124.484 121.223 0.325 0.000 2.043 25 L HA 0.039 4.379 4.340 0.000 0.000 0.212 25 L C 2.462 179.532 176.870 0.334 0.000 1.075 25 L CA 2.542 57.596 54.840 0.357 0.000 0.752 25 L CB -1.571 40.609 42.059 0.202 0.000 0.891 25 L HN 1.012 nan 8.230 nan 0.000 0.432 26 G N -0.869 108.093 108.800 0.270 0.000 2.450 26 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 26 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 26 G C 1.486 176.530 174.900 0.241 0.000 1.130 26 G CA 0.858 46.131 45.100 0.288 0.000 0.760 26 G HN 0.508 nan 8.290 nan 0.000 0.557 27 N N 0.245 119.058 118.700 0.189 0.000 2.104 27 N HA -0.132 4.608 4.740 0.000 0.000 0.190 27 N C 1.963 177.389 175.510 -0.140 0.000 1.024 27 N CA 1.355 54.453 53.050 0.080 0.000 0.853 27 N CB -0.291 38.151 38.487 -0.075 0.000 1.008 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.025 122.296 121.300 -0.048 0.000 2.418 28 W HA -0.007 4.653 4.660 -0.000 0.000 0.292 28 W C 2.365 178.779 176.519 -0.174 0.000 1.213 28 W CA 0.001 57.226 57.345 -0.200 0.000 1.283 28 W CB -0.717 28.624 29.460 -0.198 0.000 1.119 28 W HN -0.198 nan 8.180 nan 0.000 0.542 29 V N -0.359 119.634 119.914 0.132 0.000 2.358 29 V HA -0.330 3.790 4.120 0.000 0.000 0.246 29 V C 2.174 178.201 176.094 -0.111 0.000 1.047 29 V CA 1.754 64.094 62.300 0.067 0.000 1.035 29 V CB -1.238 30.681 31.823 0.159 0.000 0.658 29 V HN 0.425 nan 8.190 nan 0.000 0.452 30 c N 0.455 118.870 118.600 -0.308 0.000 2.429 30 c HA -0.083 4.487 4.570 0.000 0.000 0.277 30 c C 3.103 177.022 174.090 -0.284 0.000 1.262 30 c CA 0.837 56.743 56.329 -0.705 0.000 1.733 30 c CB -1.210 40.997 42.510 -0.505 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.483 31 A N 0.465 123.223 122.820 -0.104 0.000 1.883 31 A HA 0.051 4.371 4.320 0.000 0.000 0.217 31 A C 2.490 179.978 177.584 -0.160 0.000 1.186 31 A CA 2.382 54.367 52.037 -0.086 0.000 0.624 31 A CB -1.226 17.588 19.000 -0.311 0.000 0.822 31 A HN 0.871 nan 8.150 nan 0.000 0.444 32 A N -0.233 122.492 122.820 -0.159 0.000 1.933 32 A HA -0.145 4.176 4.320 0.000 0.000 0.218 32 A C 2.056 179.503 177.584 -0.228 0.000 1.175 32 A CA 2.384 54.364 52.037 -0.095 0.000 0.628 32 A CB -0.407 18.620 19.000 0.046 0.000 0.814 32 A HN 0.481 nan 8.150 nan 0.000 0.444 33 K N -0.467 119.627 120.400 -0.509 0.000 2.009 33 K HA -0.108 4.212 4.320 0.000 0.000 0.210 33 K C 1.252 177.314 176.600 -0.896 0.000 1.049 33 K CA 1.938 57.501 56.287 -1.207 0.000 0.929 33 K CB -0.646 30.864 32.500 -1.649 0.000 0.714 33 K HN 0.377 nan 8.250 nan 0.000 0.440 34 F N 0.963 120.703 119.950 -0.349 0.000 2.615 34 F HA 0.139 4.666 4.527 0.000 0.000 0.297 34 F C 2.061 177.793 175.800 -0.114 0.000 1.124 34 F CA 0.463 58.341 58.000 -0.205 0.000 1.451 34 F CB 0.077 38.975 39.000 -0.170 0.000 1.103 34 F HN 0.068 nan 8.300 nan 0.000 0.569 35 E N -0.245 119.958 120.200 0.005 0.000 2.060 35 E HA -0.059 4.291 4.350 0.000 0.000 0.189 35 E C 1.999 178.599 176.600 0.001 0.000 0.974 35 E CA 1.653 58.078 56.400 0.041 0.000 0.808 35 E CB -0.316 29.421 29.700 0.061 0.000 0.768 35 E HN 0.376 nan 8.360 nan 0.000 0.453 36 S N -0.703 114.961 115.700 -0.061 0.000 2.733 36 S HA 0.102 4.572 4.470 0.000 0.000 0.247 36 S C 0.503 175.048 174.600 -0.091 0.000 1.043 36 S CA 0.112 58.290 58.200 -0.037 0.000 1.066 36 S CB 0.266 63.476 63.200 0.016 0.000 1.045 36 S HN 0.055 nan 8.310 nan 0.000 0.586 37 N N 1.180 119.727 118.700 -0.255 0.000 2.725 37 N HA -0.221 4.519 4.740 0.000 0.000 0.249 37 N C -0.508 174.872 175.510 -0.217 0.000 1.103 37 N CA 0.947 53.764 53.050 -0.387 0.000 0.707 37 N CB -2.248 36.115 38.487 -0.207 0.000 1.043 37 N HN 0.579 nan 8.380 nan 0.000 0.553 38 F N -3.875 116.043 119.950 -0.052 0.000 2.884 38 F HA -0.257 4.270 4.527 0.000 0.000 0.294 38 F C 0.727 176.587 175.800 0.101 0.000 0.723 38 F CA 0.640 58.647 58.000 0.012 0.000 1.294 38 F CB -2.167 36.869 39.000 0.060 0.000 1.551 38 F HN 0.398 nan 8.300 nan 0.000 0.363 39 N N 0.924 119.748 118.700 0.207 0.000 2.457 39 N HA 0.324 5.064 4.740 0.000 0.000 0.250 39 N C 1.135 176.737 175.510 0.154 0.000 0.982 39 N CA 0.562 53.712 53.050 0.166 0.000 0.941 39 N CB 1.154 39.699 38.487 0.096 0.000 1.120 39 N HN 0.206 nan 8.380 nan 0.000 0.505 40 T N 0.582 115.250 114.554 0.190 0.000 3.007 40 T HA -0.106 4.244 4.350 0.000 0.000 0.270 40 T C 0.883 175.657 174.700 0.123 0.000 1.107 40 T CA 1.134 63.334 62.100 0.166 0.000 1.118 40 T CB -0.040 68.953 68.868 0.209 0.000 0.889 40 T HN 0.510 nan 8.240 nan 0.000 0.506 41 Q N 0.675 120.538 119.800 0.106 0.000 2.319 41 Q HA 0.444 4.784 4.340 0.000 0.000 0.202 41 Q C 0.798 176.851 176.000 0.089 0.000 0.896 41 Q CA -0.026 55.834 55.803 0.095 0.000 0.942 41 Q CB 0.358 29.140 28.738 0.073 0.000 1.083 41 Q HN 0.715 nan 8.270 nan 0.000 0.510 42 A N 2.133 125.001 122.820 0.081 0.000 2.546 42 A HA 0.255 4.575 4.320 0.000 0.000 0.243 42 A C 0.503 178.112 177.584 0.041 0.000 1.063 42 A CA 0.451 52.520 52.037 0.054 0.000 0.757 42 A CB 0.012 19.040 19.000 0.046 0.000 0.991 42 A HN 0.229 nan 8.150 nan 0.000 0.503 43 T N 0.027 114.577 114.554 -0.006 0.000 2.909 43 T HA 0.643 4.993 4.350 0.000 0.000 0.299 43 T C -0.934 173.702 174.700 -0.106 0.000 1.073 43 T CA -0.907 61.130 62.100 -0.104 0.000 0.999 43 T CB 1.639 70.438 68.868 -0.115 0.000 1.098 43 T HN 0.672 nan 8.240 nan 0.000 0.477 44 N N 0.618 119.222 118.700 -0.161 0.000 2.397 44 N HA 0.368 5.108 4.740 0.000 0.000 0.291 44 N C -1.124 174.306 175.510 -0.134 0.000 1.065 44 N CA -0.649 52.339 53.050 -0.105 0.000 0.884 44 N CB 1.906 40.361 38.487 -0.054 0.000 1.551 44 N HN 0.610 nan 8.380 nan 0.000 0.487 45 R N 2.158 122.599 120.500 -0.098 0.000 2.410 45 R HA 0.415 4.755 4.340 0.000 0.000 0.288 45 R C -0.516 175.748 176.300 -0.060 0.000 1.051 45 R CA -0.447 55.599 56.100 -0.089 0.000 1.021 45 R CB 0.656 30.918 30.300 -0.064 0.000 1.032 45 R HN 0.641 nan 8.270 nan 0.000 0.481 46 N N -0.773 117.893 118.700 -0.058 0.000 2.362 46 N HA 0.198 4.938 4.740 0.000 0.000 0.299 46 N C 0.394 175.883 175.510 -0.036 0.000 1.170 46 N CA -0.667 52.358 53.050 -0.040 0.000 0.825 46 N CB 1.648 40.111 38.487 -0.040 0.000 1.299 46 N HN 0.340 nan 8.380 nan 0.000 0.502 47 T N -0.801 113.737 114.554 -0.026 0.000 2.803 47 T HA -0.184 4.166 4.350 0.000 0.000 0.269 47 T C 1.005 175.687 174.700 -0.030 0.000 1.052 47 T CA 1.421 63.507 62.100 -0.023 0.000 1.136 47 T CB -0.366 68.493 68.868 -0.014 0.000 0.864 47 T HN 0.716 nan 8.240 nan 0.000 0.467 48 D N 0.726 121.102 120.400 -0.040 0.000 2.336 48 D HA 0.181 4.821 4.640 0.000 0.000 0.229 48 D C 1.518 177.777 176.300 -0.069 0.000 1.061 48 D CA 0.676 54.643 54.000 -0.055 0.000 0.875 48 D CB -0.708 40.050 40.800 -0.070 0.000 0.904 48 D HN 0.494 nan 8.370 nan 0.000 0.525 49 G N 0.025 108.789 108.800 -0.059 0.000 2.175 49 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 49 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 49 G C 0.404 175.265 174.900 -0.064 0.000 0.982 49 G CA 0.410 45.477 45.100 -0.056 0.000 0.641 49 G HN 0.831 nan 8.290 nan 0.000 0.527 50 S N -0.501 115.147 115.700 -0.086 0.000 2.669 50 S HA 0.807 5.277 4.470 0.000 0.000 0.270 50 S C -0.055 174.498 174.600 -0.079 0.000 1.225 50 S CA 0.600 58.746 58.200 -0.090 0.000 0.991 50 S CB 2.260 65.372 63.200 -0.147 0.000 0.987 50 S HN 0.682 nan 8.310 nan 0.000 0.552 51 T N 1.353 115.857 114.554 -0.084 0.000 2.900 51 T HA 0.487 4.837 4.350 0.000 0.000 0.295 51 T C -1.671 172.857 174.700 -0.287 0.000 1.044 51 T CA -0.656 61.293 62.100 -0.252 0.000 0.995 51 T CB 1.487 70.101 68.868 -0.424 0.000 1.072 51 T HN 0.633 nan 8.240 nan 0.000 0.473 52 D N 1.298 121.523 120.400 -0.292 0.000 2.198 52 D HA 0.456 5.096 4.640 0.000 0.000 0.245 52 D C -1.007 175.130 176.300 -0.273 0.000 1.079 52 D CA 0.102 54.026 54.000 -0.127 0.000 0.854 52 D CB 0.769 41.563 40.800 -0.010 0.000 1.148 52 D HN 0.403 nan 8.370 nan 0.000 0.456 53 Y N 0.651 121.010 120.300 0.099 0.000 2.376 53 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 53 Y C 1.077 177.028 175.900 0.085 0.000 0.965 53 Y CA -0.368 57.781 58.100 0.082 0.000 1.078 53 Y CB 2.152 40.658 38.460 0.077 0.000 1.193 53 Y HN 0.627 nan 8.280 nan 0.000 0.452 54 G N 1.954 110.883 108.800 0.215 0.000 2.660 54 G HA2 -0.290 3.670 3.960 0.000 0.000 0.215 54 G HA3 -0.290 3.670 3.960 0.000 0.000 0.215 54 G C 0.473 175.439 174.900 0.109 0.000 1.345 54 G CA -0.111 45.082 45.100 0.154 0.000 0.877 54 G HN 0.830 nan 8.290 nan 0.000 0.549 55 I N -0.169 120.446 120.570 0.075 0.000 2.454 55 I HA 0.055 4.225 4.170 0.000 0.000 0.254 55 I C 1.925 178.046 176.117 0.007 0.000 1.156 55 I CA 1.447 62.771 61.300 0.040 0.000 1.433 55 I CB -0.136 37.859 38.000 -0.009 0.000 1.082 55 I HN 0.369 nan 8.210 nan 0.000 0.432 56 L N 0.416 121.655 121.223 0.027 0.000 2.857 56 L HA 0.201 4.541 4.340 0.000 0.000 0.249 56 L C 0.128 177.157 176.870 0.264 0.000 1.172 56 L CA -0.177 54.685 54.840 0.038 0.000 0.980 56 L CB 0.169 42.186 42.059 -0.070 0.000 1.299 56 L HN 0.169 nan 8.230 nan 0.000 0.535 57 Q N 1.057 120.980 119.800 0.205 0.000 2.439 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.325 57 Q C -0.089 176.077 176.000 0.276 0.000 1.372 57 Q CA 0.959 56.889 55.803 0.210 0.000 0.909 57 Q CB -1.646 27.198 28.738 0.176 0.000 1.167 57 Q HN 0.518 nan 8.270 nan 0.000 0.418 58 I N 1.197 121.949 120.570 0.302 0.000 2.533 58 I HA 0.030 4.200 4.170 0.000 0.000 0.284 58 I C 1.276 177.616 176.117 0.372 0.000 1.109 58 I CA 0.099 61.590 61.300 0.319 0.000 1.412 58 I CB 0.455 38.618 38.000 0.273 0.000 1.396 58 I HN 0.133 nan 8.210 nan 0.000 0.543 59 N N 4.299 123.258 118.700 0.433 0.000 2.472 59 N HA 0.019 4.759 4.740 0.000 0.000 0.277 59 N C 0.926 176.584 175.510 0.246 0.000 1.081 59 N CA -0.121 53.112 53.050 0.306 0.000 0.973 59 N CB 1.349 39.987 38.487 0.252 0.000 1.105 59 N HN 0.691 nan 8.380 nan 0.000 0.470 60 S N 3.331 119.122 115.700 0.151 0.000 2.561 60 S HA -0.049 4.421 4.470 0.000 0.000 0.225 60 S C 1.644 176.144 174.600 -0.168 0.000 0.977 60 S CA 0.226 58.479 58.200 0.088 0.000 0.926 60 S CB 0.002 63.322 63.200 0.201 0.000 0.769 60 S HN 0.682 nan 8.310 nan 0.000 0.533 61 R N -0.337 119.906 120.500 -0.428 0.000 2.189 61 R HA 0.022 4.363 4.340 0.000 0.000 0.223 61 R C 1.038 176.748 176.300 -0.983 0.000 1.092 61 R CA 1.615 57.196 56.100 -0.864 0.000 0.989 61 R CB -0.043 29.461 30.300 -1.326 0.000 0.876 61 R HN 0.680 nan 8.270 nan 0.000 0.457 62 W N -3.044 118.035 121.300 -0.368 0.000 3.283 62 W HA 0.216 4.876 4.660 0.000 0.000 0.235 62 W C 1.150 177.222 176.519 -0.746 0.000 1.123 62 W CA -0.790 56.092 57.345 -0.773 0.000 1.534 62 W CB -0.098 28.476 29.460 -1.477 0.000 0.839 62 W HN -0.020 nan 8.180 nan 0.000 0.734 63 W N 0.067 121.481 121.300 0.190 0.000 2.842 63 W HA 0.269 4.929 4.660 0.000 0.000 0.267 63 W C 0.724 177.287 176.519 0.074 0.000 1.219 63 W CA -0.022 57.404 57.345 0.135 0.000 1.458 63 W CB 0.107 29.649 29.460 0.136 0.000 1.006 63 W HN -0.296 nan 8.180 nan 0.000 0.603 64 c N -1.264 117.460 118.600 0.207 0.000 3.171 64 c HA 0.530 5.100 4.570 0.000 0.000 0.308 64 c C -0.607 173.496 174.090 0.022 0.000 1.334 64 c CA -1.250 55.138 56.329 0.098 0.000 1.473 64 c CB 1.065 43.617 42.510 0.069 0.000 1.866 64 c HN 0.239 nan 8.230 nan 0.000 0.465 65 N N 1.010 119.700 118.700 -0.017 0.000 2.425 65 N HA 0.319 5.059 4.740 0.000 0.000 0.268 65 N C -0.424 175.046 175.510 -0.066 0.000 0.991 65 N CA -0.025 53.005 53.050 -0.033 0.000 0.931 65 N CB 1.124 39.596 38.487 -0.024 0.000 1.130 65 N HN 0.918 nan 8.380 nan 0.000 0.493 66 D N 2.711 123.086 120.400 -0.041 0.000 2.469 66 D HA 0.138 4.778 4.640 0.000 0.000 0.215 66 D C 1.105 177.402 176.300 -0.004 0.000 1.154 66 D CA 0.109 54.090 54.000 -0.032 0.000 0.832 66 D CB -0.131 40.694 40.800 0.042 0.000 1.008 66 D HN 0.772 nan 8.370 nan 0.000 0.506 67 G N 2.125 110.917 108.800 -0.013 0.000 2.180 67 G HA2 -0.401 3.559 3.960 0.000 0.000 0.263 67 G HA3 -0.401 3.559 3.960 0.000 0.000 0.263 67 G C 0.947 175.843 174.900 -0.006 0.000 0.989 67 G CA 0.825 45.919 45.100 -0.011 0.000 0.692 67 G HN 0.670 nan 8.290 nan 0.000 0.526 68 R N -1.535 118.964 120.500 -0.001 0.000 2.538 68 R HA 0.284 4.624 4.340 0.000 0.000 0.372 68 R C -0.149 176.141 176.300 -0.016 0.000 0.950 68 R CA 0.343 56.441 56.100 -0.002 0.000 1.168 68 R CB 0.038 30.346 30.300 0.013 0.000 1.542 68 R HN 0.195 nan 8.270 nan 0.000 0.536 69 T N 3.816 118.352 114.554 -0.030 0.000 2.744 69 T HA 0.373 4.723 4.350 0.000 0.000 0.291 69 T C -2.524 172.123 174.700 -0.088 0.000 0.957 69 T CA -1.473 60.587 62.100 -0.066 0.000 1.002 69 T CB 1.696 70.511 68.868 -0.089 0.000 0.919 69 T HN 0.021 nan 8.240 nan 0.000 0.468 70 P HA 0.322 nan 4.420 nan 0.000 0.271 70 P C 0.913 178.138 177.300 -0.125 0.000 1.216 70 P CA 0.258 63.306 63.100 -0.087 0.000 0.776 70 P CB 0.363 32.020 31.700 -0.071 0.000 0.881 71 G N 1.119 109.858 108.800 -0.101 0.000 2.221 71 G HA2 -0.165 3.795 3.960 0.000 0.000 0.265 71 G HA3 -0.165 3.795 3.960 0.000 0.000 0.265 71 G C 0.184 174.985 174.900 -0.165 0.000 1.041 71 G CA 0.288 45.323 45.100 -0.107 0.000 0.807 71 G HN 0.836 nan 8.290 nan 0.000 0.502 72 S N -1.219 114.387 115.700 -0.157 0.000 2.638 72 S HA 0.896 5.367 4.470 0.000 0.000 0.298 72 S C 0.250 174.779 174.600 -0.118 0.000 1.111 72 S CA -0.804 57.267 58.200 -0.216 0.000 1.027 72 S CB 2.276 65.347 63.200 -0.214 0.000 1.064 72 S HN 0.587 nan 8.310 nan 0.000 0.525 73 R N 0.524 120.956 120.500 -0.114 0.000 2.875 73 R HA 0.534 4.874 4.340 0.000 0.000 0.251 73 R C -0.896 175.372 176.300 -0.055 0.000 1.123 73 R CA -0.922 55.153 56.100 -0.042 0.000 1.064 73 R CB 0.622 30.937 30.300 0.025 0.000 1.205 73 R HN 0.715 nan 8.270 nan 0.000 0.503 74 N N 1.264 119.955 118.700 -0.015 0.000 2.733 74 N HA 0.153 4.893 4.740 0.000 0.000 0.271 74 N C 0.015 175.564 175.510 0.066 0.000 1.720 74 N CA -0.042 53.023 53.050 0.025 0.000 0.803 74 N CB 0.358 38.855 38.487 0.017 0.000 1.208 74 N HN 0.599 nan 8.380 nan 0.000 0.498 75 L N -0.603 120.670 121.223 0.082 0.000 2.291 75 L HA -0.013 4.327 4.340 0.000 0.000 0.214 75 L C 1.472 178.489 176.870 0.244 0.000 1.120 75 L CA 0.768 55.694 54.840 0.143 0.000 0.799 75 L CB -0.108 42.011 42.059 0.100 0.000 0.925 75 L HN 0.445 nan 8.230 nan 0.000 0.446 76 c N -0.185 118.595 118.600 0.300 0.000 2.562 76 c HA 0.090 4.660 4.570 0.000 0.000 0.266 76 c C 1.050 175.215 174.090 0.124 0.000 1.382 76 c CA -0.512 55.948 56.329 0.218 0.000 1.742 76 c CB -1.367 41.281 42.510 0.229 0.000 1.812 76 c HN 0.615 nan 8.230 nan 0.000 0.559 77 N N 1.268 120.030 118.700 0.103 0.000 2.738 77 N HA -0.177 4.563 4.740 0.000 0.000 0.249 77 N C -0.625 174.911 175.510 0.044 0.000 1.047 77 N CA 1.461 54.547 53.050 0.061 0.000 0.707 77 N CB -1.359 37.160 38.487 0.052 0.000 0.937 77 N HN 0.779 nan 8.380 nan 0.000 0.545 78 I N -3.954 116.642 120.570 0.044 0.000 2.865 78 I HA 0.705 4.875 4.170 0.000 0.000 0.302 78 I C -2.662 173.452 176.117 -0.005 0.000 1.140 78 I CA -2.330 58.981 61.300 0.019 0.000 1.021 78 I CB 2.898 40.911 38.000 0.022 0.000 1.233 78 I HN -0.281 nan 8.210 nan 0.000 0.427 79 P HA 0.168 nan 4.420 nan 0.000 0.275 79 P C 0.317 177.545 177.300 -0.121 0.000 1.228 79 P CA -0.279 62.782 63.100 -0.066 0.000 0.786 79 P CB 1.245 32.910 31.700 -0.058 0.000 0.927 80 c N 1.043 119.505 118.600 -0.231 0.000 2.432 80 c HA -0.107 4.463 4.570 0.000 0.000 0.282 80 c C 2.917 176.750 174.090 -0.429 0.000 1.388 80 c CA 1.547 57.594 56.329 -0.470 0.000 1.777 80 c CB -1.850 40.058 42.510 -1.003 0.000 1.882 80 c HN 0.711 nan 8.230 nan 0.000 0.520 81 S N 2.131 117.674 115.700 -0.262 0.000 2.400 81 S HA -0.164 4.306 4.470 0.000 0.000 0.232 81 S C 1.926 176.483 174.600 -0.071 0.000 1.025 81 S CA 1.434 59.557 58.200 -0.130 0.000 0.993 81 S CB -0.519 62.637 63.200 -0.074 0.000 0.808 81 S HN 0.649 nan 8.310 nan 0.000 0.478 82 A N 1.591 124.370 122.820 -0.069 0.000 2.070 82 A HA 0.227 4.547 4.320 0.000 0.000 0.220 82 A C 2.125 179.700 177.584 -0.015 0.000 1.159 82 A CA 1.066 53.085 52.037 -0.031 0.000 0.656 82 A CB -0.695 18.290 19.000 -0.024 0.000 0.800 82 A HN 0.595 nan 8.150 nan 0.000 0.453 83 L N -0.943 120.266 121.223 -0.023 0.000 2.599 83 L HA 0.129 4.469 4.340 0.000 0.000 0.230 83 L C 1.153 178.064 176.870 0.068 0.000 1.141 83 L CA 0.157 55.014 54.840 0.029 0.000 0.877 83 L CB -0.095 42.003 42.059 0.065 0.000 1.009 83 L HN 0.319 nan 8.230 nan 0.000 0.447 84 L N -1.426 119.830 121.223 0.055 0.000 2.769 84 L HA 0.179 4.519 4.340 0.000 0.000 0.240 84 L C 1.118 178.027 176.870 0.066 0.000 1.163 84 L CA -0.153 54.737 54.840 0.084 0.000 0.962 84 L CB 0.414 42.530 42.059 0.095 0.000 1.258 84 L HN 0.054 nan 8.230 nan 0.000 0.513 85 S N -0.166 115.565 115.700 0.051 0.000 2.585 85 S HA 0.030 4.500 4.470 0.000 0.000 0.273 85 S C 1.524 176.171 174.600 0.077 0.000 1.339 85 S CA 0.114 58.344 58.200 0.050 0.000 1.028 85 S CB 1.152 64.373 63.200 0.036 0.000 0.906 85 S HN 0.407 nan 8.310 nan 0.000 0.528 86 S N 1.959 117.698 115.700 0.066 0.000 2.453 86 S HA -0.030 4.440 4.470 0.000 0.000 0.231 86 S C 0.505 175.191 174.600 0.144 0.000 1.005 86 S CA 0.312 58.560 58.200 0.079 0.000 0.949 86 S CB -0.280 62.920 63.200 -0.001 0.000 0.774 86 S HN 0.799 nan 8.310 nan 0.000 0.510 87 D N 2.005 122.469 120.400 0.108 0.000 2.277 87 D HA 0.147 4.787 4.640 0.000 0.000 0.249 87 D C 1.150 177.500 176.300 0.084 0.000 1.134 87 D CA -0.452 53.620 54.000 0.121 0.000 0.863 87 D CB 0.989 41.835 40.800 0.076 0.000 1.143 87 D HN 0.448 nan 8.370 nan 0.000 0.458 88 I N 1.021 121.618 120.570 0.046 0.000 3.564 88 I HA -0.039 4.131 4.170 0.000 0.000 0.294 88 I C 1.255 177.211 176.117 -0.269 0.000 1.289 88 I CA -0.169 61.049 61.300 -0.136 0.000 1.325 88 I CB -0.183 37.633 38.000 -0.307 0.000 1.039 88 I HN 0.115 nan 8.210 nan 0.000 0.474 89 T N 2.078 116.532 114.554 -0.166 0.000 2.665 89 T HA -0.224 4.126 4.350 0.000 0.000 0.268 89 T C 2.123 176.741 174.700 -0.137 0.000 1.035 89 T CA 2.235 64.255 62.100 -0.134 0.000 1.151 89 T CB -0.239 68.690 68.868 0.102 0.000 0.862 89 T HN 0.659 nan 8.240 nan 0.000 0.438 90 A N 0.887 123.660 122.820 -0.077 0.000 1.930 90 A HA -0.027 4.293 4.320 0.000 0.000 0.217 90 A C 2.621 180.161 177.584 -0.072 0.000 1.175 90 A CA 1.759 53.765 52.037 -0.052 0.000 0.627 90 A CB -0.704 18.284 19.000 -0.021 0.000 0.815 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.405 115.239 115.700 -0.093 0.000 2.383 91 S HA -0.104 4.366 4.470 0.000 0.000 0.227 91 S C 1.896 176.398 174.600 -0.163 0.000 1.026 91 S CA 1.329 59.477 58.200 -0.087 0.000 0.981 91 S CB -0.361 62.794 63.200 -0.075 0.000 0.818 91 S HN 0.340 nan 8.310 nan 0.000 0.472 92 V N 2.993 122.735 119.914 -0.286 0.000 2.295 92 V HA -0.174 3.946 4.120 0.000 0.000 0.246 92 V C 2.148 178.054 176.094 -0.313 0.000 1.049 92 V CA 1.570 63.631 62.300 -0.398 0.000 1.024 92 V CB -0.746 30.716 31.823 -0.602 0.000 0.648 92 V HN 0.425 nan 8.190 nan 0.000 0.447 93 N N -0.680 117.893 118.700 -0.212 0.000 2.166 93 N HA -0.166 4.574 4.740 0.000 0.000 0.186 93 N C 1.836 177.281 175.510 -0.107 0.000 1.019 93 N CA 1.703 54.666 53.050 -0.145 0.000 0.856 93 N CB -0.759 37.684 38.487 -0.074 0.000 0.993 93 N HN 0.553 nan 8.380 nan 0.000 0.426 94 c N 0.859 119.410 118.600 -0.081 0.000 2.466 94 c HA 0.166 4.736 4.570 0.000 0.000 0.278 94 c C 2.750 176.774 174.090 -0.109 0.000 1.288 94 c CA 0.915 57.210 56.329 -0.057 0.000 1.722 94 c CB -1.182 41.329 42.510 0.001 0.000 2.017 94 c HN 0.463 nan 8.230 nan 0.000 0.488 95 A N 0.239 123.022 122.820 -0.063 0.000 1.933 95 A HA -0.186 4.134 4.320 0.000 0.000 0.218 95 A C 2.198 179.816 177.584 0.056 0.000 1.175 95 A CA 1.768 53.864 52.037 0.098 0.000 0.628 95 A CB -0.560 18.437 19.000 -0.005 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.444 96 K N -0.297 120.005 120.400 -0.164 0.000 2.147 96 K HA -0.116 4.204 4.320 0.000 0.000 0.205 96 K C 2.024 178.671 176.600 0.078 0.000 1.049 96 K CA 1.532 57.714 56.287 -0.175 0.000 0.936 96 K CB -0.118 32.100 32.500 -0.470 0.000 0.722 96 K HN 0.447 nan 8.250 nan 0.000 0.446 97 K N 0.677 121.072 120.400 -0.008 0.000 2.031 97 K HA -0.032 4.288 4.320 0.000 0.000 0.205 97 K C 2.083 178.621 176.600 -0.104 0.000 1.049 97 K CA 1.042 57.331 56.287 0.004 0.000 0.939 97 K CB -0.071 32.441 32.500 0.019 0.000 0.717 97 K HN 0.049 nan 8.250 nan 0.000 0.438 98 I N 0.573 120.931 120.570 -0.353 0.000 2.163 98 I HA -0.265 3.905 4.170 0.000 0.000 0.243 98 I C 2.286 178.261 176.117 -0.238 0.000 1.085 98 I CA 0.989 61.916 61.300 -0.622 0.000 1.347 98 I CB -0.211 37.197 38.000 -0.986 0.000 1.044 98 I HN -0.008 nan 8.210 nan 0.000 0.408 99 V N -0.226 119.724 119.914 0.059 0.000 2.970 99 V HA -0.151 3.969 4.120 0.000 0.000 0.260 99 V C 1.983 178.160 176.094 0.138 0.000 1.100 99 V CA 1.853 64.247 62.300 0.158 0.000 1.122 99 V CB -0.080 32.000 31.823 0.427 0.000 0.721 99 V HN 0.373 nan 8.190 nan 0.000 0.483 100 S N -0.539 115.241 115.700 0.134 0.000 2.575 100 S HA 0.010 4.480 4.470 0.000 0.000 0.215 100 S C 1.253 175.895 174.600 0.071 0.000 0.966 100 S CA 0.555 58.822 58.200 0.113 0.000 0.911 100 S CB -0.009 63.274 63.200 0.138 0.000 0.780 100 S HN 0.686 nan 8.310 nan 0.000 0.514 101 D N 0.805 121.234 120.400 0.048 0.000 2.340 101 D HA 0.201 4.841 4.640 0.000 0.000 0.220 101 D C 1.408 177.725 176.300 0.029 0.000 1.039 101 D CA 0.828 54.868 54.000 0.066 0.000 0.866 101 D CB 0.017 40.897 40.800 0.133 0.000 0.913 101 D HN 0.432 nan 8.370 nan 0.000 0.523 102 G N 0.173 108.985 108.800 0.019 0.000 2.421 102 G HA2 -0.230 3.730 3.960 0.000 0.000 0.188 102 G HA3 -0.230 3.730 3.960 0.000 0.000 0.188 102 G C 0.826 175.733 174.900 0.011 0.000 1.001 102 G CA 0.012 45.119 45.100 0.012 0.000 0.693 102 G HN 0.238 nan 8.290 nan 0.000 0.479 103 N N 0.747 119.445 118.700 -0.003 0.000 2.197 103 N HA 0.432 5.173 4.740 0.000 0.000 0.228 103 N C 1.510 177.020 175.510 -0.001 0.000 1.212 103 N CA 1.567 54.617 53.050 -0.001 0.000 0.883 103 N CB 0.424 38.893 38.487 -0.029 0.000 1.107 103 N HN 1.310 nan 8.380 nan 0.000 0.519 104 G N 1.522 110.331 108.800 0.015 0.000 2.602 104 G HA2 -0.365 3.595 3.960 0.000 0.000 0.306 104 G HA3 -0.365 3.595 3.960 0.000 0.000 0.306 104 G C 0.868 175.600 174.900 -0.280 0.000 1.301 104 G CA 0.613 45.715 45.100 0.004 0.000 0.974 104 G HN 0.316 nan 8.290 nan 0.000 0.547 105 M N 1.575 120.703 119.600 -0.787 0.000 2.618 105 M HA 0.047 4.527 4.480 0.000 0.000 0.240 105 M C 2.009 178.041 176.300 -0.446 0.000 1.123 105 M CA 0.395 55.087 55.300 -1.012 0.000 1.060 105 M CB -0.307 30.788 32.600 -2.508 0.000 1.535 105 M HN 0.470 nan 8.290 nan 0.000 0.507 106 N N 1.211 119.848 118.700 -0.105 0.000 2.430 106 N HA -0.108 4.632 4.740 0.000 0.000 0.186 106 N C 1.641 177.195 175.510 0.075 0.000 1.032 106 N CA 1.169 54.347 53.050 0.214 0.000 0.893 106 N CB -0.066 38.536 38.487 0.191 0.000 0.957 106 N HN 0.368 nan 8.380 nan 0.000 0.442 107 A N 0.429 123.176 122.820 -0.121 0.000 2.076 107 A HA -0.126 4.194 4.320 0.000 0.000 0.220 107 A C 0.675 178.030 177.584 -0.382 0.000 1.160 107 A CA 0.682 52.516 52.037 -0.339 0.000 0.653 107 A CB -0.223 18.351 19.000 -0.710 0.000 0.801 107 A HN 0.298 nan 8.150 nan 0.000 0.455 108 W N -0.218 121.080 121.300 -0.003 0.000 2.314 108 W HA 0.396 5.056 4.660 0.000 0.000 0.310 108 W C 0.667 177.264 176.519 0.130 0.000 1.075 108 W CA -0.908 56.469 57.345 0.054 0.000 1.253 108 W CB 1.230 30.697 29.460 0.011 0.000 1.238 108 W HN -0.049 nan 8.180 nan 0.000 0.440 109 V N 3.827 123.888 119.914 0.244 0.000 2.343 109 V HA -0.325 3.795 4.120 0.000 0.000 0.247 109 V C 2.256 178.444 176.094 0.158 0.000 1.051 109 V CA 2.737 65.136 62.300 0.166 0.000 1.036 109 V CB -0.932 30.957 31.823 0.111 0.000 0.654 109 V HN 0.713 nan 8.190 nan 0.000 0.451 110 A N -1.230 121.707 122.820 0.195 0.000 1.969 110 A HA -0.264 4.056 4.320 0.000 0.000 0.218 110 A C 1.941 179.590 177.584 0.108 0.000 1.169 110 A CA 1.759 53.875 52.037 0.132 0.000 0.635 110 A CB -0.820 18.285 19.000 0.175 0.000 0.810 110 A HN 0.755 nan 8.150 nan 0.000 0.445 111 W N 0.517 121.841 121.300 0.040 0.000 2.379 111 W HA -0.138 4.521 4.660 -0.000 0.000 0.307 111 W C 2.352 178.852 176.519 -0.033 0.000 1.200 111 W CA 1.867 59.194 57.345 -0.028 0.000 1.297 111 W CB -0.183 29.243 29.460 -0.055 0.000 1.140 111 W HN 0.267 nan 8.180 nan 0.000 0.507 112 R N 0.239 120.783 120.500 0.074 0.000 2.091 112 R HA -0.198 4.142 4.340 0.000 0.000 0.238 112 R C 1.923 178.077 176.300 -0.243 0.000 1.136 112 R CA 2.075 58.094 56.100 -0.135 0.000 0.959 112 R CB -0.486 29.871 30.300 0.096 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.437 113 N N -0.346 118.258 118.700 -0.161 0.000 2.300 113 N HA -0.058 4.682 4.740 0.000 0.000 0.179 113 N C 1.151 176.488 175.510 -0.289 0.000 1.016 113 N CA 0.964 53.905 53.050 -0.181 0.000 0.876 113 N CB 0.178 38.594 38.487 -0.117 0.000 0.979 113 N HN 0.143 nan 8.380 nan 0.000 0.432 114 R N -1.205 119.057 120.500 -0.397 0.000 2.453 114 R HA 0.331 4.671 4.340 0.000 0.000 0.233 114 R C 1.181 177.183 176.300 -0.497 0.000 0.895 114 R CA 0.102 55.846 56.100 -0.594 0.000 1.028 114 R CB -0.122 29.472 30.300 -1.177 0.000 1.255 114 R HN 0.223 nan 8.270 nan 0.000 0.571 115 c N 0.413 118.709 118.600 -0.507 0.000 2.378 115 c HA 0.265 4.835 4.570 0.000 0.000 0.389 115 c C 1.207 174.923 174.090 -0.624 0.000 1.394 115 c CA -0.517 55.525 56.329 -0.480 0.000 2.275 115 c CB 0.287 42.499 42.510 -0.496 0.000 2.567 115 c HN 0.226 nan 8.230 nan 0.000 0.556 116 K N 1.355 121.089 120.400 -1.109 0.000 2.484 116 K HA 0.309 4.629 4.320 0.000 0.000 0.280 116 K C 1.110 177.472 176.600 -0.397 0.000 1.013 116 K CA 1.209 56.915 56.287 -0.969 0.000 1.029 116 K CB -0.134 31.655 32.500 -1.186 0.000 0.902 116 K HN 0.650 nan 8.250 nan 0.000 0.481 117 G N 2.604 111.287 108.800 -0.196 0.000 2.168 117 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 117 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 117 G C 0.153 175.011 174.900 -0.070 0.000 0.997 117 G CA 0.891 45.933 45.100 -0.096 0.000 0.708 117 G HN 0.858 nan 8.290 nan 0.000 0.520 118 T N -3.121 111.394 114.554 -0.065 0.000 2.922 118 T HA 0.559 4.909 4.350 0.000 0.000 0.281 118 T C -0.030 174.702 174.700 0.052 0.000 1.005 118 T CA 0.114 62.210 62.100 -0.006 0.000 0.982 118 T CB 1.993 70.867 68.868 0.010 0.000 1.158 118 T HN 0.011 nan 8.240 nan 0.000 0.566 119 D N 1.317 121.759 120.400 0.070 0.000 2.600 119 D HA 0.089 4.729 4.640 0.000 0.000 0.226 119 D C 1.695 178.093 176.300 0.165 0.000 1.119 119 D CA -0.285 53.765 54.000 0.084 0.000 1.051 119 D CB -0.469 40.355 40.800 0.040 0.000 1.106 119 D HN 0.525 nan 8.370 nan 0.000 0.491 120 V N 0.875 120.918 119.914 0.215 0.000 2.594 120 V HA -0.198 3.922 4.120 0.000 0.000 0.253 120 V C 1.816 178.116 176.094 0.343 0.000 1.069 120 V CA 1.097 63.611 62.300 0.356 0.000 1.082 120 V CB -0.417 31.581 31.823 0.292 0.000 0.680 120 V HN 0.280 nan 8.190 nan 0.000 0.469 121 Q N 0.781 120.705 119.800 0.207 0.000 2.291 121 Q HA 0.066 4.407 4.340 0.000 0.000 0.205 121 Q C 2.474 178.551 176.000 0.128 0.000 0.970 121 Q CA 1.641 57.543 55.803 0.167 0.000 0.876 121 Q CB -0.633 28.173 28.738 0.114 0.000 0.935 121 Q HN 0.792 nan 8.270 nan 0.000 0.455 122 A N -0.270 122.591 122.820 0.069 0.000 1.986 122 A HA -0.191 4.129 4.320 0.000 0.000 0.220 122 A C 1.600 179.099 177.584 -0.141 0.000 1.171 122 A CA 1.168 53.157 52.037 -0.081 0.000 0.640 122 A CB -1.023 17.858 19.000 -0.197 0.000 0.811 122 A HN 0.481 nan 8.150 nan 0.000 0.451 123 W N -0.138 121.219 121.300 0.096 0.000 2.699 123 W HA 0.111 4.771 4.660 0.000 0.000 0.249 123 W C 1.612 178.183 176.519 0.087 0.000 1.280 123 W CA 0.853 58.264 57.345 0.111 0.000 1.345 123 W CB -0.092 29.455 29.460 0.145 0.000 1.128 123 W HN 0.529 nan 8.180 nan 0.000 0.642 124 I N -2.919 117.782 120.570 0.218 0.000 4.147 124 I HA 0.376 4.546 4.170 0.000 0.000 0.329 124 I C 0.775 176.939 176.117 0.080 0.000 1.424 124 I CA -0.591 60.796 61.300 0.146 0.000 1.127 124 I CB -0.217 37.870 38.000 0.144 0.000 1.128 124 I HN -0.358 nan 8.210 nan 0.000 0.417 125 R N 1.805 122.334 120.500 0.048 0.000 2.543 125 R HA 0.404 4.744 4.340 0.000 0.000 0.277 125 R C 1.275 177.582 176.300 0.011 0.000 1.074 125 R CA 1.262 57.374 56.100 0.020 0.000 1.076 125 R CB 0.755 31.051 30.300 -0.006 0.000 0.993 125 R HN 0.505 nan 8.270 nan 0.000 0.459 126 G N 1.764 110.571 108.800 0.011 0.000 2.168 126 G HA2 -0.307 3.654 3.960 0.000 0.000 0.263 126 G HA3 -0.307 3.654 3.960 0.000 0.000 0.263 126 G C -0.073 174.837 174.900 0.016 0.000 0.977 126 G CA 0.270 45.375 45.100 0.009 0.000 0.659 126 G HN 0.620 nan 8.290 nan 0.000 0.533 127 c N 0.566 119.181 118.600 0.025 0.000 2.370 127 c HA 0.645 5.215 4.570 0.000 0.000 0.354 127 c C 1.332 175.435 174.090 0.023 0.000 1.218 127 c CA -0.571 55.774 56.329 0.026 0.000 2.154 127 c CB 1.156 43.688 42.510 0.036 0.000 2.391 127 c HN 0.601 nan 8.230 nan 0.000 0.540 128 R N 2.194 122.705 120.500 0.018 0.000 4.141 128 R HA 0.397 4.737 4.340 0.000 0.000 0.281 128 R C -0.510 175.799 176.300 0.015 0.000 1.608 128 R CA -0.233 55.877 56.100 0.015 0.000 1.426 128 R CB -0.479 29.827 30.300 0.011 0.000 1.432 128 R HN 0.630 nan 8.270 nan 0.000 0.708 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.077 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502