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 1lsc_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 0.000 176.588 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 2 V N 5.441 125.331 119.914 -0.041 0.000 2.333 2 V HA 0.485 nan 4.120 nan 0.000 0.274 2 V C -0.515 175.581 176.094 0.004 0.000 1.028 2 V CA -0.654 61.687 62.300 0.068 0.000 0.851 2 V CB -0.433 31.434 31.823 0.074 0.000 1.000 2 V HN 0.336 8.482 8.190 -0.074 0.000 0.456 3 F N 8.800 128.762 119.950 0.020 0.000 2.471 3 F HA -0.083 nan 4.527 nan 0.000 0.353 3 F C 0.728 176.447 175.800 -0.135 0.000 1.113 3 F CA 0.946 58.894 58.000 -0.087 0.000 1.262 3 F CB 1.113 39.996 39.000 -0.196 0.000 1.146 3 F HN 0.617 9.193 8.300 0.460 0.000 0.578 4 G N 1.768 110.590 108.800 0.036 0.000 2.569 4 G HA2 0.096 nan 3.960 nan 0.000 0.249 4 G HA3 0.096 nan 3.960 nan 0.000 0.249 4 G C -0.379 174.382 174.900 -0.232 0.000 1.216 4 G CA -0.789 44.295 45.100 -0.026 0.000 0.845 4 G HN 0.145 8.720 8.290 0.014 -0.277 0.568 5 R N 0.973 121.342 120.500 -0.219 0.000 2.097 5 R HA -0.336 nan 4.340 nan 0.000 0.236 5 R C 1.953 178.153 176.300 -0.166 0.000 1.135 5 R CA 3.655 59.584 56.100 -0.284 0.000 0.934 5 R CB -0.023 30.358 30.300 0.135 0.000 0.846 5 R HN 0.409 8.667 8.270 -0.021 0.000 0.431 6 c N -2.682 115.894 118.600 -0.040 0.000 2.440 6 c HA -0.184 nan 4.570 nan 0.000 0.278 6 c C 2.262 176.339 174.090 -0.021 0.000 1.295 6 c CA 2.722 59.043 56.329 -0.012 0.000 1.738 6 c CB -1.534 40.984 42.510 0.013 0.000 1.987 6 c HN 0.447 8.672 8.230 -0.008 0.000 0.492 7 E N 0.869 121.066 120.200 -0.006 0.000 2.070 7 E HA -0.345 nan 4.350 nan 0.000 0.197 7 E C 1.879 178.516 176.600 0.062 0.000 1.004 7 E CA 3.003 59.441 56.400 0.064 0.000 0.805 7 E CB -0.340 29.434 29.700 0.123 0.000 0.744 7 E HN -0.494 7.861 8.360 -0.009 0.000 0.451 8 L N -0.747 120.428 121.223 -0.079 0.000 2.056 8 L HA -0.301 nan 4.340 nan 0.000 0.207 8 L C 1.524 178.237 176.870 -0.262 0.000 1.078 8 L CA 2.979 57.585 54.840 -0.389 0.000 0.749 8 L CB -0.482 41.184 42.059 -0.654 0.000 0.901 8 L HN -0.122 8.042 8.230 -0.110 0.000 0.433 9 A N -1.087 121.637 122.820 -0.160 0.000 1.883 9 A HA -0.459 nan 4.320 nan 0.000 0.217 9 A C 1.831 179.384 177.584 -0.052 0.000 1.186 9 A CA 3.347 55.340 52.037 -0.073 0.000 0.624 9 A CB -1.108 17.885 19.000 -0.011 0.000 0.822 9 A HN 0.201 8.247 8.150 -0.174 0.000 0.444 10 A N -2.570 120.230 122.820 -0.034 0.000 1.898 10 A HA -0.290 nan 4.320 nan 0.000 0.216 10 A C 1.830 179.404 177.584 -0.016 0.000 1.181 10 A CA 2.858 54.887 52.037 -0.014 0.000 0.620 10 A CB -0.658 18.345 19.000 0.005 0.000 0.819 10 A HN 0.272 8.403 8.150 -0.031 0.000 0.442 11 A N -1.177 121.633 122.820 -0.017 0.000 1.902 11 A HA -0.337 nan 4.320 nan 0.000 0.217 11 A C 2.193 179.796 177.584 0.033 0.000 1.181 11 A CA 3.077 55.130 52.037 0.027 0.000 0.623 11 A CB -0.731 18.256 19.000 -0.021 0.000 0.818 11 A HN -0.126 8.006 8.150 -0.030 0.000 0.443 12 M N -1.942 117.591 119.600 -0.111 0.000 2.159 12 M HA -0.469 nan 4.480 nan 0.000 0.263 12 M C 2.022 178.253 176.300 -0.115 0.000 1.063 12 M CA 3.985 59.191 55.300 -0.157 0.000 1.110 12 M CB -0.085 32.385 32.600 -0.218 0.000 1.374 12 M HN 0.170 8.360 8.290 -0.167 0.000 0.411 13 K N -0.335 120.022 120.400 -0.073 0.000 2.026 13 K HA -0.356 nan 4.320 nan 0.000 0.208 13 K C 2.442 179.002 176.600 -0.065 0.000 1.048 13 K CA 3.537 59.790 56.287 -0.056 0.000 0.929 13 K CB -0.175 32.309 32.500 -0.026 0.000 0.713 13 K HN 0.062 8.274 8.250 -0.064 0.000 0.439 14 R N -1.080 119.379 120.500 -0.069 0.000 2.120 14 R HA -0.258 nan 4.340 nan 0.000 0.234 14 R C 1.934 178.092 176.300 -0.236 0.000 1.123 14 R CA 2.505 58.524 56.100 -0.136 0.000 0.975 14 R CB -0.127 30.087 30.300 -0.145 0.000 0.866 14 R HN -0.161 8.081 8.270 -0.046 0.000 0.446 15 H N -3.576 115.415 119.070 -0.132 0.000 2.566 15 H HA 0.093 nan 4.556 nan 0.000 0.280 15 H C -0.245 174.965 175.328 -0.198 0.000 1.042 15 H CA 0.506 56.456 56.048 -0.162 0.000 1.168 15 H CB -0.241 29.402 29.762 -0.199 0.000 1.340 15 H HN -0.500 7.700 8.280 0.016 0.090 0.597 16 G N -1.779 106.960 108.800 -0.102 0.000 2.136 16 G HA2 -0.381 nan 3.960 nan 0.000 0.242 16 G HA3 -0.381 nan 3.960 nan 0.000 0.242 16 G C -0.315 174.496 174.900 -0.150 0.000 0.989 16 G CA 1.053 46.098 45.100 -0.092 0.000 0.682 16 G HN 0.241 8.289 8.290 -0.096 0.184 0.522 17 L N -2.226 118.836 121.223 -0.268 0.000 2.375 17 L HA -0.003 nan 4.340 nan 0.000 0.215 17 L C 0.109 176.857 176.870 -0.204 0.000 1.108 17 L CA 0.659 55.211 54.840 -0.479 0.000 0.830 17 L CB 0.662 42.176 42.059 -0.907 0.000 0.959 17 L HN -0.319 7.771 8.230 -0.233 0.000 0.457 18 D N -0.975 119.400 120.400 -0.042 0.000 2.434 18 D HA -0.217 nan 4.640 nan 0.000 0.252 18 D C 0.089 176.476 176.300 0.144 0.000 1.185 18 D CA 1.774 55.832 54.000 0.097 0.000 0.886 18 D CB -0.097 40.742 40.800 0.064 0.000 1.148 18 D HN -0.196 8.134 8.370 -0.065 0.000 0.483 19 N N 0.921 119.758 118.700 0.228 0.000 2.753 19 N HA -0.531 nan 4.740 nan 0.000 0.251 19 N C -0.651 174.986 175.510 0.211 0.000 1.097 19 N CA 1.421 54.588 53.050 0.195 0.000 0.786 19 N CB -1.809 36.738 38.487 0.100 0.000 1.137 19 N HN 0.059 8.623 8.380 0.306 0.000 0.566 20 Y N 2.993 123.396 120.300 0.172 0.000 2.632 20 Y HA -0.317 nan 4.550 nan 0.000 0.329 20 Y C 0.011 176.085 175.900 0.290 0.000 1.174 20 Y CA 2.182 60.366 58.100 0.140 0.000 1.469 20 Y CB 0.369 38.822 38.460 -0.011 0.000 1.242 20 Y HN -0.053 8.304 8.280 0.390 0.157 0.540 21 R N 4.871 125.191 120.500 -0.301 0.000 3.627 21 R HA -0.442 nan 4.340 nan 0.000 0.281 21 R C -0.002 176.290 176.300 -0.013 0.000 1.140 21 R CA 0.474 56.521 56.100 -0.089 0.000 0.761 21 R CB -3.265 27.116 30.300 0.136 0.000 1.181 21 R HN 0.743 8.587 8.270 -0.709 0.000 0.472 22 G N -6.583 102.188 108.800 -0.047 0.000 2.176 22 G HA2 -0.363 nan 3.960 nan 0.000 0.253 22 G HA3 -0.363 nan 3.960 nan 0.000 0.253 22 G C -0.660 174.101 174.900 -0.232 0.000 0.979 22 G CA 0.136 45.137 45.100 -0.165 0.000 0.641 22 G HN -0.093 8.162 8.290 -0.020 0.023 0.530 23 Y N 2.272 122.631 120.300 0.098 0.000 2.454 23 Y HA 0.060 nan 4.550 nan 0.000 0.345 23 Y C -0.504 175.509 175.900 0.189 0.000 0.970 23 Y CA -2.096 56.041 58.100 0.062 0.000 1.204 23 Y CB -0.272 38.100 38.460 -0.148 0.000 1.122 23 Y HN -0.487 7.814 8.280 0.331 0.177 0.514 24 S N 3.954 119.793 115.700 0.232 0.000 2.569 24 S HA -0.158 nan 4.470 nan 0.000 0.274 24 S C 1.073 175.865 174.600 0.321 0.000 1.353 24 S CA 0.470 58.810 58.200 0.234 0.000 1.023 24 S CB 0.942 64.238 63.200 0.160 0.000 0.876 24 S HN 0.327 8.724 8.310 0.144 0.000 0.540 25 L N 2.928 124.327 121.223 0.294 0.000 2.081 25 L HA -0.272 nan 4.340 nan 0.000 0.212 25 L C 1.302 178.327 176.870 0.259 0.000 1.080 25 L CA 2.746 57.770 54.840 0.306 0.000 0.754 25 L CB -0.396 41.763 42.059 0.168 0.000 0.893 25 L HN -0.009 8.584 8.230 0.221 -0.230 0.433 26 G N -3.926 105.006 108.800 0.221 0.000 2.450 26 G HA2 -0.498 nan 3.960 nan 0.000 0.220 26 G HA3 -0.498 nan 3.960 nan 0.000 0.220 26 G C 1.238 176.244 174.900 0.176 0.000 1.130 26 G CA 2.193 47.440 45.100 0.245 0.000 0.760 26 G HN 0.400 8.813 8.290 0.205 0.000 0.557 27 N N 2.029 120.804 118.700 0.125 0.000 2.104 27 N HA -0.270 nan 4.740 nan 0.000 0.190 27 N C 1.958 177.310 175.510 -0.263 0.000 1.024 27 N CA 3.644 56.692 53.050 -0.002 0.000 0.853 27 N CB -0.116 38.278 38.487 -0.156 0.000 1.008 27 N HN -0.267 8.085 8.380 0.158 0.123 0.424 28 W N -1.273 119.952 121.300 -0.125 0.000 2.418 28 W HA -0.159 nan 4.660 nan 0.000 0.292 28 W C 2.124 178.504 176.519 -0.233 0.000 1.213 28 W CA 3.577 60.762 57.345 -0.267 0.000 1.283 28 W CB -0.207 29.104 29.460 -0.248 0.000 1.119 28 W HN -0.775 7.395 8.180 -0.017 0.000 0.542 29 V N -0.177 119.757 119.914 0.034 0.000 2.453 29 V HA -0.459 nan 4.120 nan 0.000 0.247 29 V C 1.715 177.615 176.094 -0.323 0.000 1.048 29 V CA 4.437 66.724 62.300 -0.021 0.000 1.049 29 V CB -0.988 30.882 31.823 0.078 0.000 0.672 29 V HN -0.071 8.184 8.190 0.108 0.000 0.457 30 c N 0.199 118.456 118.600 -0.571 0.000 2.436 30 c HA -0.417 nan 4.570 nan 0.000 0.277 30 c C 1.458 175.215 174.090 -0.555 0.000 1.241 30 c CA 4.181 59.879 56.329 -1.052 0.000 1.721 30 c CB -2.266 39.884 42.510 -0.601 0.000 2.043 30 c HN 0.090 8.130 8.230 -0.316 0.000 0.472 31 A N -0.643 122.033 122.820 -0.241 0.000 1.908 31 A HA -0.387 nan 4.320 nan 0.000 0.218 31 A C 1.740 179.196 177.584 -0.213 0.000 1.181 31 A CA 3.293 55.236 52.037 -0.157 0.000 0.627 31 A CB -0.793 18.006 19.000 -0.335 0.000 0.818 31 A HN 0.074 8.107 8.150 -0.194 0.000 0.445 32 A N -2.001 120.690 122.820 -0.215 0.000 1.902 32 A HA -0.336 nan 4.320 nan 0.000 0.217 32 A C 1.896 179.293 177.584 -0.311 0.000 1.181 32 A CA 3.011 54.976 52.037 -0.119 0.000 0.623 32 A CB -0.752 18.287 19.000 0.066 0.000 0.818 32 A HN -0.083 7.949 8.150 -0.197 0.000 0.443 33 K N -0.097 119.870 120.400 -0.723 0.000 1.991 33 K HA -0.291 nan 4.320 nan 0.000 0.212 33 K C 2.510 178.595 176.600 -0.859 0.000 1.049 33 K CA 2.466 57.937 56.287 -1.361 0.000 0.932 33 K CB -0.262 31.131 32.500 -1.845 0.000 0.717 33 K HN -0.303 7.594 8.250 -0.588 0.000 0.441 34 F N -4.164 115.573 119.950 -0.355 0.000 2.558 34 F HA -0.061 nan 4.527 nan 0.000 0.298 34 F C 1.856 177.593 175.800 -0.104 0.000 1.119 34 F CA 1.872 59.760 58.000 -0.187 0.000 1.451 34 F CB -0.343 38.577 39.000 -0.133 0.000 1.091 34 F HN -0.281 7.555 8.300 -0.773 0.000 0.563 35 E N -2.013 118.208 120.200 0.035 0.000 2.076 35 E HA -0.069 nan 4.350 nan 0.000 0.190 35 E C 1.300 177.923 176.600 0.039 0.000 0.979 35 E CA 2.187 58.632 56.400 0.075 0.000 0.807 35 E CB 0.809 30.570 29.700 0.103 0.000 0.761 35 E HN -0.235 8.096 8.360 -0.048 0.000 0.454 36 S N -4.935 110.754 115.700 -0.018 0.000 2.728 36 S HA 0.062 nan 4.470 nan 0.000 0.257 36 S C 0.166 174.747 174.600 -0.033 0.000 1.060 36 S CA 0.130 58.331 58.200 0.002 0.000 1.126 36 S CB 2.764 65.992 63.200 0.048 0.000 1.099 36 S HN -0.209 8.054 8.310 -0.078 0.000 0.617 37 N N 2.951 121.550 118.700 -0.169 0.000 2.735 37 N HA -0.342 nan 4.740 nan 0.000 0.248 37 N C -0.990 174.477 175.510 -0.072 0.000 1.083 37 N CA 1.500 54.397 53.050 -0.255 0.000 0.703 37 N CB -0.915 37.515 38.487 -0.094 0.000 1.005 37 N HN -0.017 8.142 8.380 -0.226 0.086 0.550 38 F N -8.564 111.376 119.950 -0.017 0.000 3.034 38 F HA -0.423 nan 4.527 nan 0.000 0.286 38 F C -1.980 173.896 175.800 0.126 0.000 0.804 38 F CA 0.474 58.498 58.000 0.040 0.000 1.161 38 F CB -2.798 36.244 39.000 0.070 0.000 1.317 38 F HN -0.410 7.776 8.300 -0.153 0.022 0.453 39 N N -0.407 118.435 118.700 0.237 0.000 2.469 39 N HA 0.360 nan 4.740 nan 0.000 0.253 39 N C 1.317 176.925 175.510 0.163 0.000 0.970 39 N CA -1.297 51.862 53.050 0.183 0.000 0.940 39 N CB 1.707 40.263 38.487 0.115 0.000 1.128 39 N HN -0.788 7.552 8.380 0.165 0.140 0.503 40 T N 3.673 118.342 114.554 0.192 0.000 2.881 40 T HA -0.196 nan 4.350 nan 0.000 0.270 40 T C 1.149 175.923 174.700 0.124 0.000 1.068 40 T CA 2.621 64.820 62.100 0.165 0.000 1.131 40 T CB -0.202 68.778 68.868 0.186 0.000 0.871 40 T HN 0.794 9.167 8.240 0.223 0.000 0.479 41 Q N -0.460 119.402 119.800 0.104 0.000 2.360 41 Q HA 0.057 nan 4.340 nan 0.000 0.202 41 Q C -0.562 175.485 176.000 0.078 0.000 0.915 41 Q CA -0.680 55.178 55.803 0.090 0.000 0.943 41 Q CB 0.188 28.968 28.738 0.069 0.000 1.064 41 Q HN -0.612 7.947 8.270 0.102 -0.228 0.511 42 A N 0.461 123.325 122.820 0.074 0.000 2.546 42 A HA -0.111 nan 4.320 nan 0.000 0.243 42 A C -1.928 175.661 177.584 0.008 0.000 1.063 42 A CA 1.447 53.510 52.037 0.043 0.000 0.757 42 A CB 0.689 19.717 19.000 0.045 0.000 0.991 42 A HN -0.695 7.344 8.150 0.088 0.164 0.503 43 T N -1.885 112.642 114.554 -0.045 0.000 2.893 43 T HA 0.522 nan 4.350 nan 0.000 0.293 43 T C -1.118 173.498 174.700 -0.140 0.000 1.027 43 T CA -2.099 59.898 62.100 -0.171 0.000 0.988 43 T CB 2.343 71.072 68.868 -0.232 0.000 1.043 43 T HN -0.124 8.101 8.240 -0.026 0.000 0.461 44 N N 3.109 121.700 118.700 -0.181 0.000 2.425 44 N HA 0.251 nan 4.740 nan 0.000 0.289 44 N C -1.903 173.539 175.510 -0.113 0.000 1.074 44 N CA 0.596 53.584 53.050 -0.103 0.000 0.905 44 N CB 4.303 42.762 38.487 -0.048 0.000 1.586 44 N HN 0.422 8.639 8.380 -0.273 0.000 0.490 45 R N 3.575 124.027 120.500 -0.080 0.000 2.308 45 R HA 0.278 nan 4.340 nan 0.000 0.305 45 R C -0.732 175.549 176.300 -0.032 0.000 1.053 45 R CA -0.685 55.378 56.100 -0.061 0.000 0.957 45 R CB 0.462 30.736 30.300 -0.044 0.000 1.022 45 R HN 0.308 8.540 8.270 -0.063 0.000 0.461 46 N N 5.505 124.193 118.700 -0.021 0.000 2.476 46 N HA 0.334 nan 4.740 nan 0.000 0.275 46 N C 0.828 176.334 175.510 -0.006 0.000 1.190 46 N CA 0.190 53.237 53.050 -0.005 0.000 0.977 46 N CB 1.354 39.845 38.487 0.007 0.000 1.200 46 N HN 0.321 8.686 8.380 -0.025 0.000 0.515 47 T N -3.948 110.605 114.554 -0.001 0.000 2.867 47 T HA -0.246 nan 4.350 nan 0.000 0.268 47 T C 0.270 174.965 174.700 -0.008 0.000 1.057 47 T CA 2.355 64.453 62.100 -0.003 0.000 1.136 47 T CB -0.672 68.196 68.868 0.000 0.000 0.874 47 T HN 0.359 8.602 8.240 0.004 0.000 0.466 48 D N 0.286 120.680 120.400 -0.010 0.000 2.378 48 D HA -0.070 nan 4.640 nan 0.000 0.227 48 D C 1.221 177.503 176.300 -0.030 0.000 1.012 48 D CA -0.510 53.477 54.000 -0.021 0.000 0.905 48 D CB -1.220 39.564 40.800 -0.027 0.000 0.895 48 D HN -0.331 8.037 8.370 -0.005 0.000 0.532 49 G N -0.559 108.227 108.800 -0.022 0.000 2.234 49 G HA2 -0.395 nan 3.960 nan 0.000 0.235 49 G HA3 -0.395 nan 3.960 nan 0.000 0.235 49 G C 0.011 174.900 174.900 -0.018 0.000 0.997 49 G CA -0.090 44.997 45.100 -0.021 0.000 0.623 49 G HN -0.068 8.120 8.290 -0.016 0.092 0.514 50 S N 2.132 117.817 115.700 -0.025 0.000 2.596 50 S HA 0.262 nan 4.470 nan 0.000 0.260 50 S C -0.948 173.660 174.600 0.013 0.000 1.336 50 S CA 0.313 58.509 58.200 -0.007 0.000 0.993 50 S CB 1.195 64.376 63.200 -0.032 0.000 0.923 50 S HN -0.445 8.024 8.310 -0.036 -0.180 0.567 51 T N 1.553 116.139 114.554 0.053 0.000 2.893 51 T HA 0.457 nan 4.350 nan 0.000 0.293 51 T C -1.873 172.765 174.700 -0.104 0.000 1.027 51 T CA 0.179 62.228 62.100 -0.084 0.000 0.988 51 T CB 3.156 71.887 68.868 -0.229 0.000 1.043 51 T HN 0.357 8.679 8.240 0.137 0.000 0.461 52 D N 4.407 124.690 120.400 -0.194 0.000 2.177 52 D HA 0.691 nan 4.640 nan 0.000 0.247 52 D C -1.096 175.037 176.300 -0.279 0.000 1.063 52 D CA -1.318 52.641 54.000 -0.067 0.000 0.867 52 D CB 2.134 42.946 40.800 0.019 0.000 1.168 52 D HN 0.651 8.806 8.370 -0.189 0.102 0.445 53 Y N 0.443 120.799 120.300 0.095 0.000 2.391 53 Y HA 0.453 nan 4.550 nan 0.000 0.341 53 Y C -0.330 175.623 175.900 0.088 0.000 0.965 53 Y CA -1.101 57.048 58.100 0.083 0.000 1.067 53 Y CB 2.916 41.421 38.460 0.075 0.000 1.199 53 Y HN 0.352 8.731 8.280 0.351 0.111 0.450 54 G N 3.756 112.680 108.800 0.206 0.000 2.660 54 G HA2 -0.393 nan 3.960 nan 0.000 0.247 54 G HA3 -0.393 nan 3.960 nan 0.000 0.247 54 G C -0.233 174.742 174.900 0.124 0.000 1.328 54 G CA -0.253 44.944 45.100 0.161 0.000 0.884 54 G HN 0.666 9.053 8.290 0.160 0.000 0.531 55 I N 1.052 121.683 120.570 0.102 0.000 2.454 55 I HA -0.250 nan 4.170 nan 0.000 0.254 55 I C 0.293 176.446 176.117 0.061 0.000 1.156 55 I CA 2.698 64.045 61.300 0.079 0.000 1.433 55 I CB 0.272 38.298 38.000 0.045 0.000 1.082 55 I HN 0.483 8.751 8.210 0.097 0.000 0.432 56 L N -2.969 118.308 121.223 0.091 0.000 2.910 56 L HA 0.087 nan 4.340 nan 0.000 0.252 56 L C -1.096 175.981 176.870 0.345 0.000 1.195 56 L CA -1.600 53.329 54.840 0.148 0.000 1.003 56 L CB -0.102 42.020 42.059 0.106 0.000 1.328 56 L HN -0.332 7.942 8.230 0.098 0.014 0.540 57 Q N -3.641 116.302 119.800 0.239 0.000 2.423 57 Q HA -0.485 nan 4.340 nan 0.000 0.332 57 Q C -0.567 175.579 176.000 0.244 0.000 1.355 57 Q CA 1.245 57.181 55.803 0.221 0.000 0.947 57 Q CB -2.797 26.054 28.738 0.188 0.000 1.189 57 Q HN -0.311 7.870 8.270 0.179 0.196 0.418 58 I N -0.791 119.938 120.570 0.266 0.000 2.533 58 I HA -0.146 nan 4.170 nan 0.000 0.284 58 I C -0.482 175.839 176.117 0.339 0.000 1.109 58 I CA 0.572 62.019 61.300 0.246 0.000 1.412 58 I CB 0.661 38.784 38.000 0.205 0.000 1.396 58 I HN -0.450 7.920 8.210 0.267 0.000 0.543 59 N N 7.199 126.126 118.700 0.378 0.000 2.514 59 N HA 0.111 nan 4.740 nan 0.000 0.277 59 N C 0.957 176.674 175.510 0.346 0.000 1.126 59 N CA 0.074 53.336 53.050 0.352 0.000 0.978 59 N CB 1.527 40.206 38.487 0.322 0.000 1.106 59 N HN 0.111 8.724 8.380 0.389 0.000 0.461 60 S N 5.892 121.757 115.700 0.274 0.000 2.507 60 S HA -0.264 nan 4.470 nan 0.000 0.235 60 S C 1.650 176.222 174.600 -0.047 0.000 0.988 60 S CA 2.806 61.093 58.200 0.145 0.000 0.944 60 S CB 0.168 63.480 63.200 0.187 0.000 0.762 60 S HN 0.739 9.249 8.310 0.333 0.000 0.526 61 R N 1.977 122.381 120.500 -0.160 0.000 2.120 61 R HA -0.255 nan 4.340 nan 0.000 0.234 61 R C 1.047 176.804 176.300 -0.904 0.000 1.123 61 R CA 2.949 58.725 56.100 -0.539 0.000 0.975 61 R CB -0.324 29.608 30.300 -0.614 0.000 0.866 61 R HN -0.215 8.240 8.270 -0.044 -0.211 0.446 62 W N -5.304 115.813 121.300 -0.305 0.000 3.097 62 W HA 0.198 nan 4.660 nan 0.000 0.245 62 W C 2.086 178.189 176.519 -0.693 0.000 1.120 62 W CA 1.402 58.341 57.345 -0.677 0.000 1.468 62 W CB 1.440 30.114 29.460 -1.311 0.000 0.851 62 W HN -0.763 7.263 8.180 -0.230 0.016 0.692 63 W N -3.388 118.031 121.300 0.198 0.000 2.842 63 W HA 0.197 nan 4.660 nan 0.000 0.267 63 W C -0.630 175.922 176.519 0.055 0.000 1.219 63 W CA 1.416 58.835 57.345 0.123 0.000 1.458 63 W CB 2.664 32.193 29.460 0.114 0.000 1.006 63 W HN -0.423 7.800 8.180 0.072 0.000 0.603 64 c N -5.968 112.742 118.600 0.182 0.000 3.171 64 c HA 0.603 nan 4.570 nan 0.000 0.308 64 c C -1.945 172.134 174.090 -0.017 0.000 1.334 64 c CA -3.116 53.250 56.329 0.061 0.000 1.473 64 c CB 3.232 45.744 42.510 0.003 0.000 1.866 64 c HN -0.770 7.557 8.230 0.161 0.000 0.465 65 N N 1.111 119.780 118.700 -0.051 0.000 2.422 65 N HA 0.124 nan 4.740 nan 0.000 0.266 65 N C -0.227 175.222 175.510 -0.102 0.000 1.007 65 N CA -0.723 52.289 53.050 -0.063 0.000 0.941 65 N CB 1.961 40.421 38.487 -0.045 0.000 1.115 65 N HN 0.354 8.775 8.380 -0.042 -0.067 0.492 66 D N 6.374 126.726 120.400 -0.079 0.000 2.431 66 D HA 0.091 nan 4.640 nan 0.000 0.213 66 D C 0.843 177.134 176.300 -0.014 0.000 1.130 66 D CA -1.303 52.659 54.000 -0.064 0.000 0.834 66 D CB -0.768 40.033 40.800 0.001 0.000 0.985 66 D HN 0.173 8.513 8.370 -0.050 0.000 0.504 67 G N 0.895 109.682 108.800 -0.022 0.000 2.189 67 G HA2 -0.376 nan 3.960 nan 0.000 0.267 67 G HA3 -0.376 nan 3.960 nan 0.000 0.267 67 G C 0.055 174.950 174.900 -0.007 0.000 0.975 67 G CA 0.662 45.753 45.100 -0.015 0.000 0.644 67 G HN -0.195 8.317 8.290 -0.033 -0.241 0.537 68 R N -3.395 117.106 120.500 0.002 0.000 2.637 68 R HA 0.218 nan 4.340 nan 0.000 0.446 68 R C -1.351 174.945 176.300 -0.006 0.000 1.024 68 R CA -0.671 55.431 56.100 0.003 0.000 1.080 68 R CB 0.879 31.191 30.300 0.020 0.000 1.421 68 R HN -0.438 8.023 8.270 0.010 -0.186 0.593 69 T N 3.101 117.639 114.554 -0.025 0.000 3.241 69 T HA 0.504 nan 4.350 nan 0.000 0.387 69 T C -2.537 172.114 174.700 -0.081 0.000 1.451 69 T CA -2.084 59.984 62.100 -0.053 0.000 1.363 69 T CB 0.059 68.889 68.868 -0.062 0.000 1.074 69 T HN -0.125 8.098 8.240 -0.028 0.000 0.598 70 P HA -0.209 nan 4.420 nan 0.000 0.263 70 P C 0.367 177.605 177.300 -0.104 0.000 1.168 70 P CA 1.233 64.289 63.100 -0.074 0.000 0.759 70 P CB 0.158 31.823 31.700 -0.058 0.000 0.782 71 G N 3.080 111.819 108.800 -0.101 0.000 2.203 71 G HA2 -0.337 nan 3.960 nan 0.000 0.263 71 G HA3 -0.337 nan 3.960 nan 0.000 0.263 71 G C -0.767 174.014 174.900 -0.199 0.000 1.012 71 G CA 0.221 45.245 45.100 -0.126 0.000 0.749 71 G HN 0.422 8.661 8.290 -0.083 0.000 0.512 72 S N -0.792 114.783 115.700 -0.209 0.000 2.687 72 S HA 0.516 nan 4.470 nan 0.000 0.283 72 S C -0.280 174.182 174.600 -0.230 0.000 1.170 72 S CA -0.759 57.257 58.200 -0.306 0.000 1.008 72 S CB 1.770 64.800 63.200 -0.283 0.000 1.026 72 S HN -0.592 7.567 8.310 -0.161 0.055 0.541 73 R N -0.688 119.652 120.500 -0.267 0.000 2.691 73 R HA 0.154 nan 4.340 nan 0.000 0.259 73 R C -1.588 174.650 176.300 -0.103 0.000 1.048 73 R CA -1.003 55.014 56.100 -0.140 0.000 1.086 73 R CB 1.759 32.010 30.300 -0.082 0.000 1.166 73 R HN 0.299 8.220 8.270 -0.422 0.096 0.526 74 N N -0.321 118.352 118.700 -0.045 0.000 2.757 74 N HA 0.176 nan 4.740 nan 0.000 0.296 74 N C 1.323 176.863 175.510 0.050 0.000 1.874 74 N CA -1.087 51.965 53.050 0.003 0.000 0.885 74 N CB -0.531 37.955 38.487 -0.002 0.000 1.242 74 N HN 0.245 8.602 8.380 -0.039 0.000 0.488 75 L N 0.207 121.464 121.223 0.058 0.000 2.191 75 L HA -0.205 nan 4.340 nan 0.000 0.212 75 L C 0.725 177.746 176.870 0.252 0.000 1.103 75 L CA 2.918 57.840 54.840 0.136 0.000 0.769 75 L CB -0.197 41.892 42.059 0.050 0.000 0.908 75 L HN 0.700 8.815 8.230 -0.021 0.103 0.438 76 c N -3.941 114.836 118.600 0.295 0.000 2.626 76 c HA 0.113 nan 4.570 nan 0.000 0.266 76 c C -0.268 173.889 174.090 0.111 0.000 1.317 76 c CA -1.081 55.371 56.329 0.206 0.000 1.716 76 c CB -1.419 41.215 42.510 0.206 0.000 1.819 76 c HN -0.193 8.125 8.230 0.339 0.115 0.578 77 N N -1.415 117.338 118.700 0.089 0.000 2.696 77 N HA -0.395 nan 4.740 nan 0.000 0.256 77 N C -1.558 173.970 175.510 0.030 0.000 1.031 77 N CA 1.436 54.514 53.050 0.048 0.000 0.730 77 N CB -1.690 36.822 38.487 0.042 0.000 0.894 77 N HN -0.039 8.282 8.380 0.104 0.121 0.544 78 I N -0.302 120.283 120.570 0.025 0.000 2.752 78 I HA 0.440 nan 4.170 nan 0.000 0.295 78 I C -2.477 173.625 176.117 -0.025 0.000 1.219 78 I CA -3.429 57.873 61.300 0.004 0.000 1.030 78 I CB 3.688 41.697 38.000 0.016 0.000 1.259 78 I HN -0.155 8.399 8.210 0.033 -0.324 0.423 79 P HA 0.135 nan 4.420 nan 0.000 0.268 79 P C 0.791 178.005 177.300 -0.143 0.000 1.204 79 P CA -0.216 62.834 63.100 -0.084 0.000 0.768 79 P CB 0.045 31.705 31.700 -0.066 0.000 0.842 80 c N 3.701 122.138 118.600 -0.272 0.000 2.403 80 c HA -0.371 nan 4.570 nan 0.000 0.279 80 c C 2.367 176.194 174.090 -0.439 0.000 1.269 80 c CA 3.478 59.481 56.329 -0.542 0.000 1.774 80 c CB -1.407 40.310 42.510 -1.323 0.000 1.993 80 c HN 0.654 8.609 8.230 -0.245 0.128 0.496 81 S N 0.878 116.420 115.700 -0.262 0.000 2.419 81 S HA -0.333 nan 4.470 nan 0.000 0.233 81 S C 1.517 176.095 174.600 -0.037 0.000 1.016 81 S CA 3.335 61.482 58.200 -0.089 0.000 0.974 81 S CB -0.710 62.467 63.200 -0.038 0.000 0.786 81 S HN 0.124 8.262 8.310 -0.239 0.029 0.492 82 A N 1.831 124.621 122.820 -0.050 0.000 2.024 82 A HA -0.159 nan 4.320 nan 0.000 0.220 82 A C 1.930 179.513 177.584 -0.002 0.000 1.164 82 A CA 2.458 54.483 52.037 -0.020 0.000 0.643 82 A CB -0.719 18.267 19.000 -0.024 0.000 0.806 82 A HN -0.330 7.757 8.150 -0.077 0.018 0.451 83 L N -3.548 117.676 121.223 0.002 0.000 2.465 83 L HA -0.167 nan 4.340 nan 0.000 0.224 83 L C 0.601 177.525 176.870 0.089 0.000 1.145 83 L CA 1.416 56.285 54.840 0.048 0.000 0.834 83 L CB -0.442 41.667 42.059 0.084 0.000 0.944 83 L HN -0.415 7.648 8.230 -0.037 0.145 0.451 84 L N -5.356 115.922 121.223 0.092 0.000 2.607 84 L HA 0.089 nan 4.340 nan 0.000 0.228 84 L C 0.077 176.996 176.870 0.082 0.000 1.123 84 L CA -0.584 54.323 54.840 0.111 0.000 0.890 84 L CB -0.013 42.124 42.059 0.131 0.000 1.103 84 L HN -0.641 7.459 8.230 0.066 0.170 0.468 85 S N 0.076 115.812 115.700 0.059 0.000 2.569 85 S HA -0.200 nan 4.470 nan 0.000 0.274 85 S C 0.265 174.906 174.600 0.070 0.000 1.353 85 S CA -0.201 58.029 58.200 0.050 0.000 1.023 85 S CB 0.772 63.990 63.200 0.031 0.000 0.876 85 S HN -0.805 7.471 8.310 0.050 0.064 0.540 86 S N 0.986 116.719 115.700 0.055 0.000 2.481 86 S HA -0.082 nan 4.470 nan 0.000 0.231 86 S C -0.020 174.654 174.600 0.124 0.000 0.996 86 S CA 0.682 58.922 58.200 0.066 0.000 0.942 86 S CB 0.116 63.307 63.200 -0.015 0.000 0.768 86 S HN 0.143 8.474 8.310 0.036 0.000 0.520 87 D N 1.635 122.085 120.400 0.082 0.000 2.295 87 D HA 0.072 nan 4.640 nan 0.000 0.248 87 D C 0.226 176.532 176.300 0.010 0.000 1.154 87 D CA -0.848 53.197 54.000 0.074 0.000 0.857 87 D CB 0.993 41.821 40.800 0.046 0.000 1.117 87 D HN -0.713 7.659 8.370 0.054 0.030 0.468 88 I N 0.057 120.588 120.570 -0.065 0.000 3.564 88 I HA 0.090 nan 4.170 nan 0.000 0.294 88 I C 0.831 176.736 176.117 -0.353 0.000 1.289 88 I CA 0.404 61.577 61.300 -0.212 0.000 1.325 88 I CB -0.482 37.321 38.000 -0.328 0.000 1.039 88 I HN 0.195 8.401 8.210 -0.007 0.000 0.474 89 T N 3.881 118.220 114.554 -0.357 0.000 2.653 89 T HA -0.452 nan 4.350 nan 0.000 0.268 89 T C 1.244 175.840 174.700 -0.173 0.000 1.035 89 T CA 5.528 67.447 62.100 -0.302 0.000 1.154 89 T CB -0.923 67.910 68.868 -0.059 0.000 0.862 89 T HN -0.033 8.287 8.240 -0.238 -0.223 0.441 90 A N -0.652 122.105 122.820 -0.105 0.000 1.929 90 A HA -0.238 nan 4.320 nan 0.000 0.216 90 A C 1.882 179.420 177.584 -0.077 0.000 1.176 90 A CA 3.091 55.088 52.037 -0.067 0.000 0.628 90 A CB -0.876 18.104 19.000 -0.033 0.000 0.816 90 A HN 0.277 8.376 8.150 -0.086 0.000 0.444 91 S N -0.764 114.882 115.700 -0.090 0.000 2.356 91 S HA -0.349 nan 4.470 nan 0.000 0.223 91 S C 2.096 176.610 174.600 -0.144 0.000 1.032 91 S CA 4.342 62.495 58.200 -0.079 0.000 1.005 91 S CB -0.130 63.027 63.200 -0.071 0.000 0.867 91 S HN -0.227 8.029 8.310 -0.091 0.000 0.449 92 V N 2.242 122.012 119.914 -0.241 0.000 2.295 92 V HA -0.468 nan 4.120 nan 0.000 0.246 92 V C 1.676 177.590 176.094 -0.299 0.000 1.049 92 V CA 4.745 66.847 62.300 -0.332 0.000 1.024 92 V CB -0.735 30.847 31.823 -0.401 0.000 0.648 92 V HN 0.351 8.383 8.190 -0.264 0.000 0.447 93 N N -1.481 117.093 118.700 -0.210 0.000 2.244 93 N HA -0.211 nan 4.740 nan 0.000 0.183 93 N C 2.059 177.489 175.510 -0.132 0.000 1.016 93 N CA 2.706 55.655 53.050 -0.169 0.000 0.866 93 N CB -0.580 37.850 38.487 -0.096 0.000 0.980 93 N HN 0.025 8.292 8.380 -0.189 0.000 0.430 94 c N 0.545 119.086 118.600 -0.098 0.000 2.446 94 c HA -0.179 nan 4.570 nan 0.000 0.277 94 c C 1.279 175.283 174.090 -0.144 0.000 1.275 94 c CA 2.774 59.057 56.329 -0.076 0.000 1.727 94 c CB -1.972 40.526 42.510 -0.021 0.000 2.010 94 c HN -0.040 8.134 8.230 -0.094 0.000 0.486 95 A N 0.323 123.082 122.820 -0.102 0.000 1.940 95 A HA -0.411 nan 4.320 nan 0.000 0.219 95 A C 1.709 179.281 177.584 -0.021 0.000 1.176 95 A CA 3.477 55.532 52.037 0.029 0.000 0.631 95 A CB -0.915 18.061 19.000 -0.041 0.000 0.814 95 A HN 0.296 8.380 8.150 -0.110 0.000 0.446 96 K N -2.340 117.917 120.400 -0.237 0.000 2.057 96 K HA -0.380 nan 4.320 nan 0.000 0.207 96 K C 2.219 178.836 176.600 0.028 0.000 1.049 96 K CA 3.826 59.955 56.287 -0.262 0.000 0.931 96 K CB -0.241 31.927 32.500 -0.554 0.000 0.714 96 K HN 0.040 8.106 8.250 -0.308 0.000 0.440 97 K N -1.447 118.928 120.400 -0.041 0.000 2.025 97 K HA -0.286 nan 4.320 nan 0.000 0.207 97 K C 2.129 178.656 176.600 -0.123 0.000 1.049 97 K CA 2.829 59.111 56.287 -0.009 0.000 0.933 97 K CB -0.217 32.296 32.500 0.022 0.000 0.714 97 K HN -0.801 7.312 8.250 -0.095 0.079 0.438 98 I N -2.378 117.940 120.570 -0.420 0.000 2.163 98 I HA -0.394 nan 4.170 nan 0.000 0.243 98 I C 2.408 178.427 176.117 -0.164 0.000 1.085 98 I CA 3.528 64.434 61.300 -0.656 0.000 1.347 98 I CB 0.296 37.709 38.000 -0.978 0.000 1.044 98 I HN -0.299 7.653 8.210 -0.431 0.000 0.408 99 V N -4.359 115.623 119.914 0.113 0.000 2.759 99 V HA -0.307 nan 4.120 nan 0.000 0.256 99 V C 1.232 177.430 176.094 0.174 0.000 1.080 99 V CA 2.764 65.191 62.300 0.210 0.000 1.101 99 V CB -1.396 30.651 31.823 0.373 0.000 0.698 99 V HN 0.130 8.439 8.190 0.199 0.000 0.477 100 S N -1.793 114.005 115.700 0.163 0.000 2.593 100 S HA 0.006 nan 4.470 nan 0.000 0.217 100 S C 0.299 174.954 174.600 0.092 0.000 0.966 100 S CA 1.836 60.115 58.200 0.132 0.000 0.914 100 S CB -0.088 63.200 63.200 0.148 0.000 0.776 100 S HN -0.433 7.836 8.310 0.157 0.135 0.523 101 D N -0.997 119.450 120.400 0.078 0.000 2.349 101 D HA -0.036 nan 4.640 nan 0.000 0.224 101 D C 0.991 177.318 176.300 0.046 0.000 1.029 101 D CA -0.297 53.752 54.000 0.080 0.000 0.879 101 D CB -0.200 40.682 40.800 0.137 0.000 0.906 101 D HN -0.518 7.721 8.370 0.060 0.166 0.528 102 G N -0.735 108.092 108.800 0.045 0.000 2.612 102 G HA2 -0.326 nan 3.960 nan 0.000 0.200 102 G HA3 -0.326 nan 3.960 nan 0.000 0.200 102 G C 0.351 175.273 174.900 0.038 0.000 1.053 102 G CA -0.121 44.999 45.100 0.034 0.000 0.707 102 G HN -0.111 8.145 8.290 0.058 0.069 0.497 103 N N 2.908 121.624 118.700 0.027 0.000 2.336 103 N HA 0.121 nan 4.740 nan 0.000 0.189 103 N C 0.126 175.671 175.510 0.058 0.000 1.113 103 N CA -0.246 52.826 53.050 0.036 0.000 0.858 103 N CB 0.557 39.048 38.487 0.006 0.000 0.970 103 N HN -0.307 8.305 8.380 0.012 -0.225 0.471 104 G N -0.595 108.244 108.800 0.065 0.000 2.582 104 G HA2 -0.503 nan 3.960 nan 0.000 0.288 104 G HA3 -0.503 nan 3.960 nan 0.000 0.288 104 G C 0.434 175.248 174.900 -0.143 0.000 1.247 104 G CA 0.619 45.758 45.100 0.064 0.000 0.972 104 G HN -0.194 8.068 8.290 0.067 0.068 0.557 105 M N 3.195 122.445 119.600 -0.583 0.000 2.618 105 M HA -0.213 nan 4.480 nan 0.000 0.240 105 M C 1.702 177.936 176.300 -0.111 0.000 1.123 105 M CA 1.304 56.150 55.300 -0.758 0.000 1.060 105 M CB -0.323 30.887 32.600 -2.315 0.000 1.535 105 M HN -0.199 7.713 8.290 -0.629 0.000 0.507 106 N N 1.686 120.461 118.700 0.125 0.000 2.453 106 N HA -0.277 nan 4.740 nan 0.000 0.183 106 N C 0.719 176.313 175.510 0.140 0.000 1.041 106 N CA 3.662 56.893 53.050 0.301 0.000 0.900 106 N CB -0.559 38.060 38.487 0.221 0.000 0.961 106 N HN -0.299 8.046 8.380 0.051 0.065 0.443 107 A N -0.305 122.499 122.820 -0.026 0.000 2.076 107 A HA -0.186 nan 4.320 nan 0.000 0.220 107 A C 0.157 177.551 177.584 -0.318 0.000 1.160 107 A CA 1.608 53.491 52.037 -0.258 0.000 0.653 107 A CB -0.145 18.489 19.000 -0.609 0.000 0.801 107 A HN -0.615 7.483 8.150 -0.040 0.028 0.455 108 W N -1.364 119.947 121.300 0.017 0.000 2.317 108 W HA 0.100 nan 4.660 nan 0.000 0.327 108 W C 0.301 176.894 176.519 0.124 0.000 1.036 108 W CA -0.050 57.330 57.345 0.058 0.000 1.419 108 W CB -0.167 29.304 29.460 0.018 0.000 1.253 108 W HN -0.421 7.812 8.180 0.327 0.143 0.392 109 V N 6.646 126.686 119.914 0.210 0.000 2.380 109 V HA -0.574 nan 4.120 nan 0.000 0.251 109 V C 1.253 177.433 176.094 0.142 0.000 1.063 109 V CA 4.462 66.852 62.300 0.149 0.000 1.055 109 V CB -0.742 31.135 31.823 0.090 0.000 0.657 109 V HN 0.625 8.894 8.190 0.132 0.000 0.455 110 A N -1.730 121.198 122.820 0.181 0.000 1.968 110 A HA -0.112 nan 4.320 nan 0.000 0.217 110 A C 1.269 178.934 177.584 0.135 0.000 1.169 110 A CA 2.829 54.940 52.037 0.123 0.000 0.638 110 A CB -0.539 18.561 19.000 0.166 0.000 0.812 110 A HN -0.443 8.029 8.150 0.223 -0.188 0.446 111 W N 0.022 121.365 121.300 0.072 0.000 2.378 111 W HA -0.418 nan 4.660 nan 0.000 0.313 111 W C 1.294 177.822 176.519 0.015 0.000 1.197 111 W CA 4.017 61.368 57.345 0.009 0.000 1.304 111 W CB 0.071 29.491 29.460 -0.067 0.000 1.148 111 W HN -0.675 7.668 8.180 0.417 0.087 0.494 112 R N -1.467 119.066 120.500 0.056 0.000 2.112 112 R HA -0.486 nan 4.340 nan 0.000 0.242 112 R C 1.869 178.031 176.300 -0.230 0.000 1.137 112 R CA 3.388 59.401 56.100 -0.144 0.000 0.944 112 R CB -0.317 30.035 30.300 0.087 0.000 0.857 112 R HN -0.236 8.279 8.270 0.407 0.000 0.435 113 N N -4.757 113.864 118.700 -0.133 0.000 2.422 113 N HA -0.059 nan 4.740 nan 0.000 0.181 113 N C 0.909 176.300 175.510 -0.198 0.000 1.080 113 N CA 1.973 54.936 53.050 -0.144 0.000 0.893 113 N CB 0.755 39.184 38.487 -0.097 0.000 0.973 113 N HN -0.145 8.202 8.380 -0.056 0.000 0.456 114 R N -4.402 115.956 120.500 -0.236 0.000 2.556 114 R HA 0.312 nan 4.340 nan 0.000 0.276 114 R C -0.178 176.018 176.300 -0.173 0.000 0.931 114 R CA 0.770 56.705 56.100 -0.275 0.000 1.061 114 R CB 1.832 31.821 30.300 -0.518 0.000 1.432 114 R HN -0.194 7.946 8.270 -0.216 0.000 0.547 115 c N -2.033 116.404 118.600 -0.271 0.000 2.478 115 c HA 0.263 nan 4.570 nan 0.000 0.397 115 c C -0.027 173.795 174.090 -0.446 0.000 1.360 115 c CA 0.031 56.209 56.329 -0.252 0.000 2.191 115 c CB 1.685 44.056 42.510 -0.231 0.000 2.654 115 c HN 0.018 7.907 8.230 -0.388 0.108 0.548 116 K N 2.217 122.037 120.400 -0.967 0.000 2.491 116 K HA -0.292 nan 4.320 nan 0.000 0.279 116 K C 0.762 177.155 176.600 -0.344 0.000 1.026 116 K CA 2.012 57.751 56.287 -0.913 0.000 1.070 116 K CB -0.012 31.809 32.500 -1.131 0.000 0.887 116 K HN 0.295 7.874 8.250 -1.117 0.000 0.481 117 G N 4.167 112.875 108.800 -0.154 0.000 2.203 117 G HA2 -0.462 nan 3.960 nan 0.000 0.263 117 G HA3 -0.462 nan 3.960 nan 0.000 0.263 117 G C -0.418 174.461 174.900 -0.033 0.000 1.012 117 G CA 0.238 45.303 45.100 -0.057 0.000 0.749 117 G HN 0.512 8.740 8.290 -0.102 0.000 0.512 118 T N -3.089 111.455 114.554 -0.016 0.000 2.937 118 T HA 0.176 nan 4.350 nan 0.000 0.283 118 T C -1.217 173.526 174.700 0.072 0.000 1.012 118 T CA -2.021 60.096 62.100 0.028 0.000 0.997 118 T CB 2.707 71.612 68.868 0.061 0.000 1.136 118 T HN -0.325 7.840 8.240 -0.036 0.053 0.551 119 D N 1.133 121.576 120.400 0.072 0.000 2.498 119 D HA 0.062 nan 4.640 nan 0.000 0.229 119 D C 1.158 177.542 176.300 0.140 0.000 1.188 119 D CA -0.827 53.219 54.000 0.077 0.000 1.028 119 D CB -1.152 39.667 40.800 0.031 0.000 1.087 119 D HN 0.144 8.546 8.370 0.054 0.000 0.510 120 V N 0.786 120.824 119.914 0.207 0.000 2.913 120 V HA -0.214 nan 4.120 nan 0.000 0.260 120 V C 1.505 177.793 176.094 0.324 0.000 1.098 120 V CA 1.793 64.309 62.300 0.360 0.000 1.121 120 V CB -0.862 31.153 31.823 0.319 0.000 0.714 120 V HN -0.095 8.166 8.190 0.169 0.030 0.487 121 Q N 0.995 120.905 119.800 0.183 0.000 2.181 121 Q HA -0.360 nan 4.340 nan 0.000 0.205 121 Q C 2.382 178.440 176.000 0.098 0.000 0.980 121 Q CA 2.759 58.642 55.803 0.134 0.000 0.862 121 Q CB -0.711 28.076 28.738 0.082 0.000 0.905 121 Q HN -0.050 8.355 8.270 0.152 -0.044 0.429 122 A N -0.485 122.350 122.820 0.024 0.000 2.024 122 A HA -0.186 nan 4.320 nan 0.000 0.220 122 A C 2.104 179.601 177.584 -0.146 0.000 1.164 122 A CA 2.536 54.507 52.037 -0.110 0.000 0.643 122 A CB -0.999 17.853 19.000 -0.247 0.000 0.806 122 A HN -0.283 7.867 8.150 0.037 0.022 0.451 123 W N -2.388 118.951 121.300 0.066 0.000 2.465 123 W HA -0.241 nan 4.660 nan 0.000 0.268 123 W C 1.373 177.930 176.519 0.063 0.000 1.242 123 W CA 2.695 60.085 57.345 0.075 0.000 1.248 123 W CB 0.207 29.721 29.460 0.089 0.000 1.118 123 W HN -0.402 7.768 8.180 0.202 0.131 0.587 124 I N -7.483 113.231 120.570 0.240 0.000 3.976 124 I HA 0.257 nan 4.170 nan 0.000 0.337 124 I C -0.929 175.238 176.117 0.084 0.000 1.359 124 I CA -1.657 59.732 61.300 0.150 0.000 1.098 124 I CB 0.056 38.136 38.000 0.133 0.000 1.027 124 I HN -0.617 7.704 8.210 0.228 0.026 0.394 125 R N 2.645 123.178 120.500 0.055 0.000 2.522 125 R HA -0.213 nan 4.340 nan 0.000 0.284 125 R C 1.356 177.667 176.300 0.018 0.000 1.032 125 R CA 2.046 58.159 56.100 0.022 0.000 1.049 125 R CB 0.000 30.293 30.300 -0.012 0.000 0.956 125 R HN -0.441 7.677 8.270 0.055 0.185 0.422 126 G N 3.904 112.714 108.800 0.017 0.000 2.253 126 G HA2 -0.371 nan 3.960 nan 0.000 0.251 126 G HA3 -0.371 nan 3.960 nan 0.000 0.251 126 G C -0.122 174.790 174.900 0.019 0.000 0.998 126 G CA 0.033 45.142 45.100 0.014 0.000 0.621 126 G HN 0.572 8.873 8.290 0.018 0.000 0.524 127 c N 1.129 119.745 118.600 0.027 0.000 2.648 127 c HA -0.039 nan 4.570 nan 0.000 0.419 127 c C 0.751 174.853 174.090 0.020 0.000 1.352 127 c CA -0.462 55.882 56.329 0.026 0.000 1.816 127 c CB -0.006 42.524 42.510 0.033 0.000 2.598 127 c HN -0.285 7.873 8.230 0.033 0.092 0.598 128 R N 6.083 126.593 120.500 0.015 0.000 2.357 128 R HA 0.086 nan 4.340 nan 0.000 0.330 128 R C -1.455 174.852 176.300 0.011 0.000 1.102 128 R CA 1.076 57.183 56.100 0.012 0.000 0.974 128 R CB -0.487 29.818 30.300 0.009 0.000 1.002 128 R HN 0.378 8.657 8.270 0.015 0.000 0.463 129 L N 0.000 121.230 121.223 0.013 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 8.201 8.230 0.014 0.038 0.502