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 1heo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGVLQINS 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.052 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 2 V N 5.644 125.555 119.914 -0.005 0.000 2.353 2 V HA 0.361 4.474 4.120 -0.012 0.000 0.264 2 V C -0.061 176.073 176.094 0.068 0.000 1.049 2 V CA -0.347 62.012 62.300 0.099 0.000 0.896 2 V CB -0.186 31.695 31.823 0.096 0.000 1.025 2 V HN 0.533 nan 8.190 nan 0.000 0.475 3 F N 2.527 122.512 119.950 0.059 0.000 2.403 3 F HA 0.566 5.095 4.527 0.004 0.000 0.320 3 F C 1.299 177.064 175.800 -0.059 0.000 1.176 3 F CA 0.345 58.322 58.000 -0.038 0.000 1.206 3 F CB 0.653 39.558 39.000 -0.157 0.000 1.235 3 F HN 0.518 nan 8.300 nan 0.000 0.565 4 G N 0.946 109.803 108.800 0.095 0.000 2.420 4 G HA2 0.238 4.191 3.960 -0.012 0.000 0.284 4 G HA3 0.238 4.191 3.960 -0.012 0.000 0.284 4 G C 0.745 175.533 174.900 -0.188 0.000 1.177 4 G CA -0.581 44.529 45.100 0.016 0.000 0.841 4 G HN 0.766 nan 8.290 nan 0.000 0.527 5 R N 0.577 120.958 120.500 -0.198 0.000 2.094 5 R HA -0.161 4.172 4.340 -0.012 0.000 0.239 5 R C 2.186 178.373 176.300 -0.189 0.000 1.137 5 R CA 2.308 58.218 56.100 -0.317 0.000 0.943 5 R CB -0.583 29.793 30.300 0.128 0.000 0.850 5 R HN 0.563 nan 8.270 nan 0.000 0.433 6 c N 0.303 118.870 118.600 -0.056 0.000 2.450 6 c HA 0.012 4.576 4.570 -0.012 0.000 0.279 6 c C 2.485 176.562 174.090 -0.022 0.000 1.335 6 c CA 0.490 56.806 56.329 -0.023 0.000 1.749 6 c CB -0.721 41.793 42.510 0.007 0.000 1.963 6 c HN 0.644 nan 8.230 nan 0.000 0.501 7 E N 0.821 121.022 120.200 0.002 0.000 2.077 7 E HA -0.230 4.113 4.350 -0.012 0.000 0.193 7 E C 2.049 178.701 176.600 0.086 0.000 0.989 7 E CA 1.027 57.477 56.400 0.084 0.000 0.800 7 E CB -0.148 29.655 29.700 0.170 0.000 0.746 7 E HN 0.524 nan 8.360 nan 0.000 0.452 8 L N 0.748 121.939 121.223 -0.052 0.000 2.056 8 L HA -0.060 4.273 4.340 -0.012 0.000 0.207 8 L C 2.257 178.970 176.870 -0.260 0.000 1.078 8 L CA 2.079 56.696 54.840 -0.373 0.000 0.749 8 L CB -0.661 40.987 42.059 -0.685 0.000 0.901 8 L HN 0.162 nan 8.230 nan 0.000 0.433 9 A N -0.286 122.434 122.820 -0.166 0.000 1.883 9 A HA -0.186 4.127 4.320 -0.012 0.000 0.217 9 A C 2.450 180.004 177.584 -0.050 0.000 1.186 9 A CA 2.100 54.093 52.037 -0.074 0.000 0.624 9 A CB -1.261 17.732 19.000 -0.011 0.000 0.822 9 A HN 0.589 nan 8.150 nan 0.000 0.444 10 A N -0.557 122.244 122.820 -0.031 0.000 1.930 10 A HA 0.243 4.556 4.320 -0.012 0.000 0.217 10 A C 2.448 180.031 177.584 -0.003 0.000 1.175 10 A CA 1.901 53.934 52.037 -0.008 0.000 0.627 10 A CB -0.825 18.181 19.000 0.010 0.000 0.815 10 A HN 1.030 nan 8.150 nan 0.000 0.443 11 A N -0.694 122.125 122.820 -0.002 0.000 1.929 11 A HA 0.013 4.326 4.320 -0.012 0.000 0.216 11 A C 2.206 179.827 177.584 0.061 0.000 1.176 11 A CA 1.476 53.546 52.037 0.055 0.000 0.628 11 A CB -0.481 18.537 19.000 0.030 0.000 0.816 11 A HN 0.498 nan 8.150 nan 0.000 0.444 12 M N -0.651 118.894 119.600 -0.090 0.000 2.117 12 M HA -0.172 4.301 4.480 -0.012 0.000 0.262 12 M C 2.265 178.503 176.300 -0.103 0.000 1.065 12 M CA 2.068 57.276 55.300 -0.153 0.000 1.114 12 M CB -0.288 32.181 32.600 -0.217 0.000 1.361 12 M HN 0.480 nan 8.290 nan 0.000 0.408 13 K N 0.578 120.941 120.400 -0.062 0.000 2.026 13 K HA -0.212 4.101 4.320 -0.012 0.000 0.208 13 K C 2.099 178.669 176.600 -0.050 0.000 1.048 13 K CA 1.579 57.839 56.287 -0.044 0.000 0.929 13 K CB -0.150 32.339 32.500 -0.018 0.000 0.713 13 K HN 0.150 nan 8.250 nan 0.000 0.439 14 R N -0.391 120.079 120.500 -0.050 0.000 2.152 14 R HA -0.140 4.193 4.340 -0.012 0.000 0.232 14 R C 1.098 177.278 176.300 -0.199 0.000 1.117 14 R CA 1.679 57.713 56.100 -0.109 0.000 0.981 14 R CB -0.151 30.083 30.300 -0.110 0.000 0.870 14 R HN 0.383 nan 8.270 nan 0.000 0.451 15 H N -1.355 117.640 119.070 -0.125 0.000 2.533 15 H HA 0.222 4.770 4.556 -0.013 0.000 0.271 15 H C 0.849 176.065 175.328 -0.186 0.000 1.000 15 H CA 0.807 56.761 56.048 -0.158 0.000 1.149 15 H CB 0.878 30.524 29.762 -0.194 0.000 1.375 15 H HN 0.521 nan 8.280 nan 0.000 0.582 16 G N 0.372 109.123 108.800 -0.080 0.000 2.136 16 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.242 16 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.242 16 G C 0.935 175.767 174.900 -0.112 0.000 0.989 16 G CA 0.429 45.490 45.100 -0.065 0.000 0.682 16 G HN 0.442 nan 8.290 nan 0.000 0.522 17 L N -0.161 120.913 121.223 -0.248 0.000 2.341 17 L HA 0.158 4.491 4.340 -0.012 0.000 0.214 17 L C 1.347 178.107 176.870 -0.183 0.000 1.115 17 L CA 0.412 54.970 54.840 -0.471 0.000 0.820 17 L CB -0.024 41.477 42.059 -0.930 0.000 0.944 17 L HN 0.281 nan 8.230 nan 0.000 0.452 18 D N 0.912 121.297 120.400 -0.026 0.000 2.401 18 D HA -0.060 4.573 4.640 -0.012 0.000 0.254 18 D C 0.660 177.057 176.300 0.163 0.000 1.192 18 D CA 0.473 54.539 54.000 0.111 0.000 0.885 18 D CB 0.241 41.088 40.800 0.078 0.000 1.147 18 D HN 0.048 nan 8.370 nan 0.000 0.478 19 N N 2.252 121.097 118.700 0.242 0.000 2.828 19 N HA -0.314 4.419 4.740 -0.012 0.000 0.248 19 N C -0.679 174.956 175.510 0.208 0.000 1.044 19 N CA 0.400 53.569 53.050 0.198 0.000 0.851 19 N CB -1.752 36.796 38.487 0.102 0.000 1.136 19 N HN 0.561 nan 8.380 nan 0.000 0.572 20 Y N 2.984 123.405 120.300 0.202 0.000 2.770 20 Y HA -0.051 4.492 4.550 -0.010 0.000 0.342 20 Y C 1.157 177.254 175.900 0.328 0.000 1.221 20 Y CA 0.643 58.849 58.100 0.176 0.000 1.560 20 Y CB 0.213 38.683 38.460 0.016 0.000 1.213 20 Y HN 0.031 nan 8.280 nan 0.000 0.525 21 R N 3.694 124.047 120.500 -0.246 0.000 3.776 21 R HA -0.197 4.136 4.340 -0.012 0.000 0.312 21 R C 0.994 177.291 176.300 -0.004 0.000 1.181 21 R CA 0.911 56.970 56.100 -0.068 0.000 0.836 21 R CB -2.251 28.132 30.300 0.138 0.000 1.324 21 R HN 1.417 nan 8.270 nan 0.000 0.501 22 G N -1.325 107.453 108.800 -0.037 0.000 2.159 22 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.256 22 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.256 22 G C -0.235 174.534 174.900 -0.218 0.000 0.977 22 G CA 0.509 45.519 45.100 -0.149 0.000 0.652 22 G HN 0.368 nan 8.290 nan 0.000 0.531 23 Y N 2.209 122.568 120.300 0.098 0.000 2.385 23 Y HA 0.541 5.084 4.550 -0.011 0.000 0.341 23 Y C 1.160 177.178 175.900 0.196 0.000 0.965 23 Y CA -0.305 57.826 58.100 0.053 0.000 1.180 23 Y CB 1.257 39.604 38.460 -0.189 0.000 1.139 23 Y HN 0.372 nan 8.280 nan 0.000 0.502 24 S N 2.603 118.451 115.700 0.245 0.000 2.576 24 S HA -0.016 4.447 4.470 -0.012 0.000 0.272 24 S C 1.233 176.037 174.600 0.340 0.000 1.352 24 S CA -0.734 57.615 58.200 0.248 0.000 1.021 24 S CB 0.738 64.040 63.200 0.170 0.000 0.887 24 S HN 0.741 nan 8.310 nan 0.000 0.542 25 L N 3.097 124.504 121.223 0.306 0.000 2.064 25 L HA -0.056 4.277 4.340 -0.012 0.000 0.216 25 L C 2.529 179.565 176.870 0.277 0.000 1.077 25 L CA 2.539 57.557 54.840 0.295 0.000 0.766 25 L CB -1.759 40.399 42.059 0.165 0.000 0.890 25 L HN 1.046 nan 8.230 nan 0.000 0.435 26 G N -1.262 107.682 108.800 0.241 0.000 2.462 26 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.220 26 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.220 26 G C 1.505 176.541 174.900 0.228 0.000 1.121 26 G CA 0.789 46.054 45.100 0.275 0.000 0.758 26 G HN 0.486 nan 8.290 nan 0.000 0.559 27 N N 0.236 119.042 118.700 0.176 0.000 2.084 27 N HA -0.112 4.621 4.740 -0.012 0.000 0.190 27 N C 2.009 177.420 175.510 -0.164 0.000 1.030 27 N CA 1.240 54.334 53.050 0.073 0.000 0.849 27 N CB -0.317 38.122 38.487 -0.079 0.000 1.012 27 N HN 0.582 nan 8.380 nan 0.000 0.423 28 W N 1.257 122.495 121.300 -0.103 0.000 2.358 28 W HA -0.058 4.595 4.660 -0.012 0.000 0.303 28 W C 2.368 178.753 176.519 -0.225 0.000 1.208 28 W CA 0.164 57.356 57.345 -0.254 0.000 1.274 28 W CB -0.715 28.609 29.460 -0.227 0.000 1.138 28 W HN -0.179 nan 8.180 nan 0.000 0.515 29 V N -0.535 119.424 119.914 0.076 0.000 2.453 29 V HA -0.308 3.805 4.120 -0.012 0.000 0.247 29 V C 2.163 178.111 176.094 -0.244 0.000 1.048 29 V CA 1.688 63.991 62.300 0.004 0.000 1.049 29 V CB -1.057 30.831 31.823 0.109 0.000 0.672 29 V HN 0.439 nan 8.190 nan 0.000 0.457 30 c N 0.507 118.820 118.600 -0.479 0.000 2.432 30 c HA -0.083 4.480 4.570 -0.012 0.000 0.277 30 c C 3.095 176.851 174.090 -0.557 0.000 1.249 30 c CA 0.906 56.621 56.329 -1.023 0.000 1.725 30 c CB -1.167 40.917 42.510 -0.710 0.000 2.028 30 c HN 0.571 nan 8.230 nan 0.000 0.477 31 A N 0.409 123.091 122.820 -0.229 0.000 1.902 31 A HA 0.080 4.393 4.320 -0.012 0.000 0.217 31 A C 2.477 179.924 177.584 -0.229 0.000 1.181 31 A CA 2.294 54.238 52.037 -0.154 0.000 0.623 31 A CB -1.152 17.661 19.000 -0.312 0.000 0.818 31 A HN 0.876 nan 8.150 nan 0.000 0.443 32 A N -0.179 122.507 122.820 -0.223 0.000 1.933 32 A HA -0.134 4.179 4.320 -0.012 0.000 0.218 32 A C 2.055 179.471 177.584 -0.281 0.000 1.175 32 A CA 2.331 54.295 52.037 -0.122 0.000 0.628 32 A CB -0.407 18.620 19.000 0.044 0.000 0.814 32 A HN 0.471 nan 8.150 nan 0.000 0.444 33 K N -0.384 119.646 120.400 -0.618 0.000 2.009 33 K HA -0.131 4.182 4.320 -0.012 0.000 0.210 33 K C 1.367 177.460 176.600 -0.845 0.000 1.049 33 K CA 1.991 57.511 56.287 -1.279 0.000 0.929 33 K CB -0.694 30.748 32.500 -1.764 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.440 34 F N 1.347 121.078 119.950 -0.365 0.000 2.325 34 F HA 0.028 4.549 4.527 -0.010 0.000 0.299 34 F C 2.190 177.916 175.800 -0.122 0.000 1.090 34 F CA 0.838 58.713 58.000 -0.208 0.000 1.392 34 F CB -0.323 38.581 39.000 -0.160 0.000 1.053 34 F HN 0.110 nan 8.300 nan 0.000 0.521 35 E N -0.172 120.037 120.200 0.014 0.000 2.051 35 E HA -0.075 4.268 4.350 -0.012 0.000 0.189 35 E C 2.023 178.637 176.600 0.023 0.000 0.979 35 E CA 1.700 58.134 56.400 0.056 0.000 0.803 35 E CB -0.373 29.370 29.700 0.071 0.000 0.761 35 E HN 0.415 nan 8.360 nan 0.000 0.451 36 S N -0.712 114.970 115.700 -0.030 0.000 2.733 36 S HA 0.112 4.575 4.470 -0.012 0.000 0.247 36 S C 0.497 175.063 174.600 -0.057 0.000 1.043 36 S CA 0.173 58.365 58.200 -0.012 0.000 1.066 36 S CB 0.276 63.495 63.200 0.032 0.000 1.045 36 S HN 0.082 nan 8.310 nan 0.000 0.586 37 N N 1.079 119.660 118.700 -0.199 0.000 2.741 37 N HA -0.226 4.507 4.740 -0.012 0.000 0.250 37 N C -0.430 174.965 175.510 -0.191 0.000 1.115 37 N CA 0.945 53.813 53.050 -0.304 0.000 0.724 37 N CB -2.301 36.107 38.487 -0.130 0.000 1.090 37 N HN 0.562 nan 8.380 nan 0.000 0.558 38 F N -3.826 116.108 119.950 -0.027 0.000 2.953 38 F HA -0.259 4.261 4.527 -0.012 0.000 0.292 38 F C 0.742 176.612 175.800 0.117 0.000 0.747 38 F CA 0.675 58.691 58.000 0.026 0.000 1.222 38 F CB -2.132 36.911 39.000 0.072 0.000 1.457 38 F HN 0.391 nan 8.300 nan 0.000 0.383 39 N N 0.939 119.771 118.700 0.220 0.000 2.426 39 N HA 0.293 5.026 4.740 -0.012 0.000 0.257 39 N C 1.189 176.797 175.510 0.162 0.000 1.002 39 N CA 0.611 53.768 53.050 0.179 0.000 0.942 39 N CB 1.263 39.813 38.487 0.104 0.000 1.112 39 N HN 0.208 nan 8.380 nan 0.000 0.499 40 T N 0.693 115.364 114.554 0.195 0.000 3.007 40 T HA -0.113 4.230 4.350 -0.012 0.000 0.270 40 T C 0.990 175.763 174.700 0.122 0.000 1.107 40 T CA 1.180 63.377 62.100 0.162 0.000 1.118 40 T CB -0.057 68.926 68.868 0.191 0.000 0.889 40 T HN 0.574 nan 8.240 nan 0.000 0.506 41 Q N 0.673 120.535 119.800 0.103 0.000 2.360 41 Q HA 0.438 4.771 4.340 -0.012 0.000 0.202 41 Q C 0.856 176.897 176.000 0.067 0.000 0.915 41 Q CA -0.158 55.696 55.803 0.085 0.000 0.943 41 Q CB 0.164 28.943 28.738 0.067 0.000 1.064 41 Q HN 0.700 nan 8.270 nan 0.000 0.511 42 A N 1.954 124.812 122.820 0.063 0.000 2.546 42 A HA 0.218 4.531 4.320 -0.012 0.000 0.243 42 A C 0.418 177.995 177.584 -0.011 0.000 1.063 42 A CA 0.428 52.483 52.037 0.031 0.000 0.757 42 A CB 0.003 19.024 19.000 0.035 0.000 0.991 42 A HN 0.231 nan 8.150 nan 0.000 0.503 43 T N 0.488 115.002 114.554 -0.066 0.000 2.909 43 T HA 0.725 5.068 4.350 -0.012 0.000 0.299 43 T C -0.983 173.626 174.700 -0.151 0.000 1.073 43 T CA -1.083 60.897 62.100 -0.199 0.000 0.999 43 T CB 1.640 70.348 68.868 -0.267 0.000 1.098 43 T HN 0.561 nan 8.240 nan 0.000 0.477 44 N N 0.985 119.569 118.700 -0.192 0.000 2.503 44 N HA 0.327 5.060 4.740 -0.012 0.000 0.287 44 N C -1.281 174.162 175.510 -0.112 0.000 1.096 44 N CA -0.676 52.311 53.050 -0.106 0.000 0.936 44 N CB 2.957 41.414 38.487 -0.051 0.000 1.570 44 N HN 0.723 nan 8.380 nan 0.000 0.504 45 R N 1.347 121.801 120.500 -0.077 0.000 2.441 45 R HA 0.344 4.677 4.340 -0.012 0.000 0.284 45 R C -0.479 175.807 176.300 -0.023 0.000 1.070 45 R CA -0.066 56.002 56.100 -0.053 0.000 1.047 45 R CB 0.494 30.772 30.300 -0.036 0.000 1.016 45 R HN 0.533 nan 8.270 nan 0.000 0.477 46 N N -0.056 118.639 118.700 -0.008 0.000 2.477 46 N HA 0.170 4.903 4.740 -0.012 0.000 0.284 46 N C 0.514 176.026 175.510 0.004 0.000 1.182 46 N CA -0.313 52.741 53.050 0.006 0.000 0.949 46 N CB 1.576 40.077 38.487 0.024 0.000 1.204 46 N HN 0.755 nan 8.380 nan 0.000 0.526 47 T N -2.337 112.222 114.554 0.008 0.000 2.720 47 T HA -0.239 4.104 4.350 -0.012 0.000 0.268 47 T C 1.223 175.924 174.700 0.001 0.000 1.037 47 T CA 1.572 63.675 62.100 0.005 0.000 1.144 47 T CB -0.505 68.368 68.868 0.007 0.000 0.864 47 T HN 0.722 nan 8.240 nan 0.000 0.444 48 D N 1.749 122.151 120.400 0.003 0.000 2.403 48 D HA 0.126 4.759 4.640 -0.012 0.000 0.227 48 D C 1.719 178.007 176.300 -0.021 0.000 0.995 48 D CA 0.908 54.902 54.000 -0.009 0.000 0.928 48 D CB -1.039 39.756 40.800 -0.009 0.000 0.887 48 D HN 0.738 nan 8.370 nan 0.000 0.529 49 G N -0.343 108.450 108.800 -0.013 0.000 2.195 49 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.246 49 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.246 49 G C 0.472 175.366 174.900 -0.010 0.000 0.984 49 G CA 0.537 45.629 45.100 -0.014 0.000 0.633 49 G HN 0.876 nan 8.290 nan 0.000 0.525 50 S N -0.469 115.224 115.700 -0.012 0.000 2.655 50 S HA 0.774 5.237 4.470 -0.012 0.000 0.265 50 S C -0.002 174.617 174.600 0.033 0.000 1.240 50 S CA 0.694 58.898 58.200 0.007 0.000 0.986 50 S CB 2.052 65.245 63.200 -0.011 0.000 0.985 50 S HN 0.756 nan 8.310 nan 0.000 0.562 51 T N 1.054 115.658 114.554 0.083 0.000 2.909 51 T HA 0.486 4.829 4.350 -0.012 0.000 0.299 51 T C -1.757 172.934 174.700 -0.014 0.000 1.073 51 T CA -0.727 61.350 62.100 -0.038 0.000 0.999 51 T CB 1.522 70.314 68.868 -0.126 0.000 1.098 51 T HN 0.627 nan 8.240 nan 0.000 0.477 52 D N 1.313 121.617 120.400 -0.159 0.000 2.168 52 D HA 0.481 5.114 4.640 -0.012 0.000 0.246 52 D C -0.998 175.167 176.300 -0.226 0.000 1.050 52 D CA -0.019 53.973 54.000 -0.012 0.000 0.857 52 D CB 1.154 41.974 40.800 0.034 0.000 1.169 52 D HN 0.397 nan 8.370 nan 0.000 0.453 53 Y N 0.182 120.541 120.300 0.098 0.000 2.425 53 Y HA 0.522 5.064 4.550 -0.013 0.000 0.344 53 Y C 1.037 176.988 175.900 0.086 0.000 0.969 53 Y CA -0.409 57.740 58.100 0.082 0.000 1.052 53 Y CB 2.250 40.755 38.460 0.077 0.000 1.215 53 Y HN 0.643 nan 8.280 nan 0.000 0.451 54 G N 0.407 109.324 108.800 0.196 0.000 2.725 54 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.220 54 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.220 54 G C 0.486 175.453 174.900 0.112 0.000 1.357 54 G CA -0.368 44.822 45.100 0.149 0.000 0.866 54 G HN 0.895 nan 8.290 nan 0.000 0.548 55 V N -0.011 119.954 119.914 0.085 0.000 2.568 55 V HA 0.008 4.121 4.120 -0.012 0.000 0.253 55 V C 2.305 178.421 176.094 0.036 0.000 1.072 55 V CA 2.857 65.190 62.300 0.055 0.000 1.084 55 V CB -0.405 31.420 31.823 0.004 0.000 0.676 55 V HN 0.516 nan 8.190 nan 0.000 0.469 56 L N -0.307 120.959 121.223 0.072 0.000 2.808 56 L HA 0.317 4.650 4.340 -0.012 0.000 0.246 56 L C 0.589 177.650 176.870 0.319 0.000 1.153 56 L CA -0.058 54.852 54.840 0.116 0.000 0.956 56 L CB 0.229 42.316 42.059 0.046 0.000 1.270 56 L HN 0.211 nan 8.230 nan 0.000 0.528 57 Q N 1.138 121.075 119.800 0.227 0.000 2.443 57 Q HA -0.181 4.152 4.340 -0.012 0.000 0.337 57 Q C -0.209 175.951 176.000 0.268 0.000 1.401 57 Q CA 0.928 56.866 55.803 0.226 0.000 0.943 57 Q CB -1.663 27.190 28.738 0.192 0.000 1.177 57 Q HN 0.497 nan 8.270 nan 0.000 0.394 58 I N 1.193 121.926 120.570 0.273 0.000 2.471 58 I HA 0.059 4.222 4.170 -0.012 0.000 0.286 58 I C 1.294 177.615 176.117 0.339 0.000 1.079 58 I CA 0.026 61.468 61.300 0.237 0.000 1.398 58 I CB 0.515 38.625 38.000 0.183 0.000 1.403 58 I HN 0.161 nan 8.210 nan 0.000 0.530 59 N N 4.000 122.927 118.700 0.379 0.000 2.530 59 N HA 0.003 4.736 4.740 -0.012 0.000 0.273 59 N C 0.947 176.681 175.510 0.373 0.000 1.173 59 N CA -0.030 53.252 53.050 0.388 0.000 0.967 59 N CB 1.232 39.953 38.487 0.391 0.000 1.109 59 N HN 0.702 nan 8.380 nan 0.000 0.453 60 S N 3.035 118.895 115.700 0.266 0.000 2.562 60 S HA -0.037 4.426 4.470 -0.012 0.000 0.221 60 S C 1.686 176.248 174.600 -0.063 0.000 0.975 60 S CA 0.060 58.343 58.200 0.137 0.000 0.918 60 S CB 0.088 63.407 63.200 0.199 0.000 0.772 60 S HN 0.712 nan 8.310 nan 0.000 0.531 61 R N 0.140 120.528 120.500 -0.187 0.000 2.075 61 R HA 0.012 4.345 4.340 -0.012 0.000 0.232 61 R C 1.230 176.991 176.300 -0.897 0.000 1.126 61 R CA 1.855 57.579 56.100 -0.627 0.000 0.963 61 R CB -0.188 29.591 30.300 -0.867 0.000 0.858 61 R HN 0.611 nan 8.270 nan 0.000 0.435 62 W N -2.559 118.574 121.300 -0.278 0.000 2.893 62 W HA 0.276 4.929 4.660 -0.012 0.000 0.253 62 W C 1.340 177.446 176.519 -0.689 0.000 1.171 62 W CA -0.706 56.250 57.345 -0.648 0.000 1.480 62 W CB -0.317 28.373 29.460 -1.285 0.000 0.963 62 W HN -0.001 nan 8.180 nan 0.000 0.637 63 W N 0.394 121.813 121.300 0.198 0.000 2.762 63 W HA 0.242 4.895 4.660 -0.011 0.000 0.265 63 W C 0.808 177.354 176.519 0.045 0.000 1.263 63 W CA 0.251 57.666 57.345 0.116 0.000 1.411 63 W CB -0.137 29.390 29.460 0.111 0.000 1.065 63 W HN -0.278 nan 8.180 nan 0.000 0.609 64 c N -0.935 117.771 118.600 0.176 0.000 3.241 64 c HA 0.630 5.193 4.570 -0.012 0.000 0.312 64 c C -0.739 173.332 174.090 -0.032 0.000 1.350 64 c CA -1.400 54.961 56.329 0.053 0.000 1.415 64 c CB 0.967 43.480 42.510 0.004 0.000 1.770 64 c HN 0.140 nan 8.230 nan 0.000 0.466 65 N N 0.978 119.639 118.700 -0.065 0.000 2.425 65 N HA 0.481 5.214 4.740 -0.012 0.000 0.268 65 N C 0.149 175.587 175.510 -0.119 0.000 0.991 65 N CA -0.036 52.967 53.050 -0.078 0.000 0.931 65 N CB 1.058 39.511 38.487 -0.056 0.000 1.130 65 N HN 0.858 nan 8.380 nan 0.000 0.493 66 D N 2.187 122.525 120.400 -0.103 0.000 2.469 66 D HA 0.186 4.819 4.640 -0.012 0.000 0.213 66 D C 1.057 177.339 176.300 -0.029 0.000 1.135 66 D CA 0.218 54.163 54.000 -0.091 0.000 0.834 66 D CB -0.352 40.417 40.800 -0.052 0.000 1.009 66 D HN 0.686 nan 8.370 nan 0.000 0.507 67 G N 2.094 110.874 108.800 -0.033 0.000 2.189 67 G HA2 -0.378 3.575 3.960 -0.012 0.000 0.267 67 G HA3 -0.378 3.575 3.960 -0.012 0.000 0.267 67 G C 0.808 175.700 174.900 -0.012 0.000 0.975 67 G CA 0.538 45.625 45.100 -0.022 0.000 0.644 67 G HN 0.655 nan 8.290 nan 0.000 0.537 68 R N -1.160 119.337 120.500 -0.005 0.000 2.582 68 R HA 0.402 4.735 4.340 -0.012 0.000 0.453 68 R C -0.446 175.848 176.300 -0.011 0.000 0.969 68 R CA 0.165 56.264 56.100 -0.002 0.000 1.113 68 R CB -0.066 30.243 30.300 0.016 0.000 1.507 68 R HN 0.162 nan 8.270 nan 0.000 0.587 69 T N 2.812 117.347 114.554 -0.030 0.000 3.060 69 T HA 0.334 4.677 4.350 -0.012 0.000 0.367 69 T C -2.696 171.950 174.700 -0.091 0.000 1.229 69 T CA -1.622 60.443 62.100 -0.059 0.000 1.104 69 T CB 1.629 70.458 68.868 -0.064 0.000 1.083 69 T HN 0.010 nan 8.240 nan 0.000 0.524 70 P HA 0.280 nan 4.420 nan 0.000 0.262 70 P C 1.080 178.309 177.300 -0.118 0.000 1.199 70 P CA 0.768 63.818 63.100 -0.083 0.000 0.763 70 P CB 0.192 31.854 31.700 -0.065 0.000 0.790 71 G N 1.835 110.565 108.800 -0.118 0.000 2.136 71 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.242 71 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.242 71 G C 0.427 175.189 174.900 -0.230 0.000 0.989 71 G CA 0.129 45.136 45.100 -0.155 0.000 0.682 71 G HN 0.784 nan 8.290 nan 0.000 0.522 72 S N -0.900 114.676 115.700 -0.207 0.000 2.579 72 S HA 0.488 4.951 4.470 -0.012 0.000 0.275 72 S C 1.616 176.091 174.600 -0.208 0.000 1.345 72 S CA 0.477 58.525 58.200 -0.253 0.000 1.031 72 S CB 0.752 63.854 63.200 -0.163 0.000 0.892 72 S HN 0.443 nan 8.310 nan 0.000 0.529 73 R N 1.600 121.967 120.500 -0.223 0.000 2.282 73 R HA 0.176 4.509 4.340 -0.012 0.000 0.195 73 R C 0.222 176.469 176.300 -0.088 0.000 0.909 73 R CA 0.195 56.217 56.100 -0.130 0.000 1.039 73 R CB -0.158 30.091 30.300 -0.084 0.000 1.015 73 R HN 0.798 nan 8.270 nan 0.000 0.513 74 N N 1.201 119.851 118.700 -0.084 0.000 2.727 74 N HA -0.185 4.549 4.740 -0.012 0.000 0.249 74 N C 0.370 175.890 175.510 0.018 0.000 1.048 74 N CA 0.255 53.292 53.050 -0.021 0.000 0.714 74 N CB -1.172 37.304 38.487 -0.019 0.000 0.959 74 N HN 0.253 nan 8.380 nan 0.000 0.544 75 L N -1.429 119.796 121.223 0.004 0.000 2.127 75 L HA -0.220 4.113 4.340 -0.012 0.000 0.211 75 L C 2.091 179.080 176.870 0.199 0.000 1.089 75 L CA 1.623 56.505 54.840 0.070 0.000 0.757 75 L CB -0.331 41.693 42.059 -0.058 0.000 0.899 75 L HN 0.464 nan 8.230 nan 0.000 0.434 76 c N -0.849 117.912 118.600 0.268 0.000 2.562 76 c HA 0.040 4.603 4.570 -0.012 0.000 0.266 76 c C 1.355 175.510 174.090 0.108 0.000 1.382 76 c CA -0.293 56.159 56.329 0.205 0.000 1.742 76 c CB -1.856 40.775 42.510 0.201 0.000 1.812 76 c HN 0.700 nan 8.230 nan 0.000 0.559 77 N N 1.048 119.797 118.700 0.082 0.000 2.746 77 N HA -0.191 4.542 4.740 -0.012 0.000 0.250 77 N C -0.742 174.785 175.510 0.028 0.000 1.055 77 N CA 0.633 53.708 53.050 0.043 0.000 0.699 77 N CB -0.911 37.599 38.487 0.038 0.000 0.919 77 N HN 0.753 nan 8.380 nan 0.000 0.548 78 I N -3.489 117.095 120.570 0.022 0.000 2.918 78 I HA 0.605 4.768 4.170 -0.012 0.000 0.301 78 I C -2.850 173.251 176.117 -0.026 0.000 1.312 78 I CA -2.167 59.134 61.300 0.002 0.000 1.007 78 I CB 2.156 40.161 38.000 0.008 0.000 1.281 78 I HN -0.224 nan 8.210 nan 0.000 0.440 79 P HA 0.177 nan 4.420 nan 0.000 0.276 79 P C 0.466 177.687 177.300 -0.132 0.000 1.230 79 P CA -0.253 62.800 63.100 -0.080 0.000 0.776 79 P CB 1.090 32.753 31.700 -0.061 0.000 0.888 80 c N 1.652 120.100 118.600 -0.253 0.000 2.411 80 c HA -0.138 4.425 4.570 -0.012 0.000 0.279 80 c C 2.835 176.713 174.090 -0.354 0.000 1.288 80 c CA 1.845 57.886 56.329 -0.481 0.000 1.764 80 c CB -1.891 39.905 42.510 -1.189 0.000 1.974 80 c HN 0.707 nan 8.230 nan 0.000 0.498 81 S N 1.637 117.212 115.700 -0.208 0.000 2.442 81 S HA -0.044 4.419 4.470 -0.012 0.000 0.236 81 S C 1.851 176.441 174.600 -0.016 0.000 1.007 81 S CA 1.185 59.353 58.200 -0.054 0.000 0.965 81 S CB -0.429 62.762 63.200 -0.014 0.000 0.773 81 S HN 0.640 nan 8.310 nan 0.000 0.504 82 A N 1.776 124.574 122.820 -0.037 0.000 2.070 82 A HA 0.199 4.512 4.320 -0.012 0.000 0.220 82 A C 2.095 179.684 177.584 0.008 0.000 1.159 82 A CA 1.035 53.066 52.037 -0.010 0.000 0.656 82 A CB -0.720 18.270 19.000 -0.016 0.000 0.800 82 A HN 0.594 nan 8.150 nan 0.000 0.453 83 L N -0.756 120.477 121.223 0.016 0.000 2.610 83 L HA 0.068 4.401 4.340 -0.012 0.000 0.232 83 L C 1.427 178.353 176.870 0.094 0.000 1.149 83 L CA 0.195 55.068 54.840 0.055 0.000 0.872 83 L CB -0.146 41.968 42.059 0.091 0.000 0.992 83 L HN 0.361 nan 8.230 nan 0.000 0.447 84 L N -1.800 119.479 121.223 0.095 0.000 2.640 84 L HA 0.146 4.479 4.340 -0.012 0.000 0.230 84 L C 1.345 178.266 176.870 0.085 0.000 1.123 84 L CA -0.156 54.751 54.840 0.112 0.000 0.900 84 L CB 0.226 42.364 42.059 0.132 0.000 1.146 84 L HN 0.082 nan 8.230 nan 0.000 0.484 85 S N -0.540 115.199 115.700 0.065 0.000 2.576 85 S HA 0.027 4.490 4.470 -0.012 0.000 0.272 85 S C 1.482 176.130 174.600 0.079 0.000 1.352 85 S CA -0.179 58.055 58.200 0.055 0.000 1.021 85 S CB 1.287 64.509 63.200 0.037 0.000 0.887 85 S HN 0.192 nan 8.310 nan 0.000 0.542 86 S N 1.329 117.067 115.700 0.064 0.000 2.423 86 S HA -0.043 4.420 4.470 -0.012 0.000 0.231 86 S C 0.498 175.175 174.600 0.128 0.000 1.014 86 S CA 0.649 58.890 58.200 0.068 0.000 0.965 86 S CB -0.271 62.925 63.200 -0.006 0.000 0.785 86 S HN 0.819 nan 8.310 nan 0.000 0.495 87 D N 1.615 122.066 120.400 0.085 0.000 2.316 87 D HA 0.111 4.744 4.640 -0.012 0.000 0.245 87 D C 1.022 177.332 176.300 0.017 0.000 1.171 87 D CA -0.432 53.612 54.000 0.074 0.000 0.856 87 D CB 0.517 41.344 40.800 0.046 0.000 1.090 87 D HN 0.338 nan 8.370 nan 0.000 0.476 88 I N 0.976 121.520 120.570 -0.045 0.000 3.444 88 I HA -0.047 4.116 4.170 -0.012 0.000 0.287 88 I C 1.286 177.191 176.117 -0.354 0.000 1.302 88 I CA -0.064 61.116 61.300 -0.200 0.000 1.368 88 I CB -0.255 37.559 38.000 -0.309 0.000 1.048 88 I HN 0.098 nan 8.210 nan 0.000 0.487 89 T N 2.045 116.383 114.554 -0.359 0.000 2.624 89 T HA -0.276 4.067 4.350 -0.012 0.000 0.268 89 T C 2.112 176.705 174.700 -0.178 0.000 1.041 89 T CA 2.286 64.196 62.100 -0.316 0.000 1.159 89 T CB -0.384 68.462 68.868 -0.036 0.000 0.863 89 T HN 0.660 nan 8.240 nan 0.000 0.434 90 A N 0.838 123.597 122.820 -0.103 0.000 1.969 90 A HA -0.045 4.268 4.320 -0.012 0.000 0.218 90 A C 2.632 180.168 177.584 -0.080 0.000 1.169 90 A CA 1.815 53.812 52.037 -0.067 0.000 0.635 90 A CB -0.785 18.198 19.000 -0.029 0.000 0.810 90 A HN 0.424 nan 8.150 nan 0.000 0.445 91 S N -0.506 115.135 115.700 -0.099 0.000 2.356 91 S HA -0.131 4.332 4.470 -0.012 0.000 0.223 91 S C 1.947 176.460 174.600 -0.145 0.000 1.032 91 S CA 1.439 59.588 58.200 -0.085 0.000 1.005 91 S CB -0.420 62.731 63.200 -0.082 0.000 0.867 91 S HN 0.355 nan 8.310 nan 0.000 0.449 92 V N 2.560 122.328 119.914 -0.243 0.000 2.255 92 V HA -0.258 3.855 4.120 -0.012 0.000 0.247 92 V C 1.902 177.820 176.094 -0.293 0.000 1.051 92 V CA 1.966 64.066 62.300 -0.334 0.000 1.018 92 V CB -0.974 30.594 31.823 -0.426 0.000 0.641 92 V HN 0.520 nan 8.190 nan 0.000 0.445 93 N N -1.053 117.525 118.700 -0.204 0.000 2.149 93 N HA -0.229 4.504 4.740 -0.012 0.000 0.188 93 N C 1.905 177.341 175.510 -0.124 0.000 1.019 93 N CA 1.542 54.500 53.050 -0.153 0.000 0.857 93 N CB -0.283 38.156 38.487 -0.080 0.000 0.997 93 N HN 0.535 nan 8.380 nan 0.000 0.426 94 c N 0.781 119.325 118.600 -0.094 0.000 2.466 94 c HA 0.118 4.681 4.570 -0.012 0.000 0.278 94 c C 2.898 176.905 174.090 -0.138 0.000 1.288 94 c CA 0.850 57.139 56.329 -0.068 0.000 1.722 94 c CB -1.128 41.376 42.510 -0.011 0.000 2.017 94 c HN 0.475 nan 8.230 nan 0.000 0.488 95 A N 0.278 123.041 122.820 -0.095 0.000 1.940 95 A HA -0.196 4.118 4.320 -0.012 0.000 0.219 95 A C 2.205 179.788 177.584 -0.002 0.000 1.176 95 A CA 1.827 53.898 52.037 0.057 0.000 0.631 95 A CB -0.604 18.431 19.000 0.057 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.446 96 K N -0.465 119.803 120.400 -0.219 0.000 2.097 96 K HA -0.135 4.178 4.320 -0.012 0.000 0.206 96 K C 1.972 178.573 176.600 0.003 0.000 1.049 96 K CA 1.326 57.445 56.287 -0.280 0.000 0.933 96 K CB -0.090 32.054 32.500 -0.594 0.000 0.717 96 K HN 0.235 nan 8.250 nan 0.000 0.442 97 K N 0.919 121.294 120.400 -0.041 0.000 2.057 97 K HA -0.051 4.262 4.320 -0.012 0.000 0.206 97 K C 2.114 178.670 176.600 -0.073 0.000 1.050 97 K CA 1.075 57.375 56.287 0.021 0.000 0.935 97 K CB -0.300 32.243 32.500 0.072 0.000 0.715 97 K HN 0.176 nan 8.250 nan 0.000 0.439 98 I N 0.486 120.826 120.570 -0.384 0.000 2.163 98 I HA -0.258 3.905 4.170 -0.012 0.000 0.243 98 I C 2.393 178.384 176.117 -0.210 0.000 1.085 98 I CA 1.019 61.921 61.300 -0.663 0.000 1.347 98 I CB -0.421 36.896 38.000 -1.138 0.000 1.044 98 I HN -0.109 nan 8.210 nan 0.000 0.408 99 V N -0.158 119.776 119.914 0.034 0.000 2.759 99 V HA -0.195 3.918 4.120 -0.012 0.000 0.256 99 V C 2.279 178.470 176.094 0.163 0.000 1.080 99 V CA 2.003 64.400 62.300 0.162 0.000 1.101 99 V CB -0.039 32.019 31.823 0.392 0.000 0.698 99 V HN 0.370 nan 8.190 nan 0.000 0.477 100 S N -0.574 115.227 115.700 0.169 0.000 2.496 100 S HA -0.096 4.367 4.470 -0.012 0.000 0.224 100 S C 1.470 176.130 174.600 0.100 0.000 0.996 100 S CA 0.912 59.202 58.200 0.150 0.000 0.927 100 S CB -0.227 63.080 63.200 0.179 0.000 0.774 100 S HN 0.748 nan 8.310 nan 0.000 0.524 101 D N 0.436 120.887 120.400 0.086 0.000 2.384 101 D HA 0.077 4.710 4.640 -0.012 0.000 0.222 101 D C 1.364 177.690 176.300 0.042 0.000 0.976 101 D CA 1.161 55.210 54.000 0.082 0.000 0.915 101 D CB -0.088 40.796 40.800 0.140 0.000 0.896 101 D HN 0.450 nan 8.370 nan 0.000 0.523 102 G N -0.211 108.613 108.800 0.040 0.000 3.435 102 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.197 102 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.197 102 G C 0.906 175.823 174.900 0.029 0.000 1.497 102 G CA 0.017 45.133 45.100 0.026 0.000 1.043 102 G HN 0.344 nan 8.290 nan 0.000 0.466 103 N N 1.869 120.576 118.700 0.012 0.000 2.322 103 N HA 0.400 5.133 4.740 -0.012 0.000 0.194 103 N C 1.451 176.984 175.510 0.039 0.000 1.126 103 N CA 0.697 53.762 53.050 0.025 0.000 0.845 103 N CB 0.735 39.223 38.487 0.002 0.000 0.976 103 N HN 1.175 nan 8.380 nan 0.000 0.475 104 G N 2.004 110.825 108.800 0.035 0.000 2.574 104 G HA2 -0.381 3.572 3.960 -0.012 0.000 0.286 104 G HA3 -0.381 3.572 3.960 -0.012 0.000 0.286 104 G C 0.680 175.461 174.900 -0.198 0.000 1.212 104 G CA 0.191 45.300 45.100 0.015 0.000 0.979 104 G HN 0.161 nan 8.290 nan 0.000 0.557 105 M N 1.584 120.823 119.600 -0.603 0.000 2.619 105 M HA 0.020 4.493 4.480 -0.012 0.000 0.251 105 M C 2.077 178.312 176.300 -0.109 0.000 1.106 105 M CA 0.624 55.477 55.300 -0.744 0.000 1.086 105 M CB -0.425 30.787 32.600 -2.312 0.000 1.465 105 M HN 0.485 nan 8.290 nan 0.000 0.506 106 N N 1.198 119.943 118.700 0.074 0.000 2.443 106 N HA -0.098 4.635 4.740 -0.012 0.000 0.184 106 N C 1.636 177.217 175.510 0.117 0.000 1.037 106 N CA 1.168 54.386 53.050 0.280 0.000 0.896 106 N CB -0.084 38.538 38.487 0.225 0.000 0.959 106 N HN 0.350 nan 8.380 nan 0.000 0.442 107 A N 0.437 123.222 122.820 -0.059 0.000 2.076 107 A HA -0.123 4.190 4.320 -0.012 0.000 0.220 107 A C 0.675 178.080 177.584 -0.298 0.000 1.160 107 A CA 0.622 52.494 52.037 -0.275 0.000 0.653 107 A CB -0.258 18.356 19.000 -0.643 0.000 0.801 107 A HN 0.297 nan 8.150 nan 0.000 0.455 108 W N -0.201 121.099 121.300 -0.001 0.000 2.308 108 W HA 0.354 5.007 4.660 -0.011 0.000 0.311 108 W C 1.146 177.740 176.519 0.125 0.000 1.088 108 W CA -0.756 56.619 57.345 0.050 0.000 1.309 108 W CB 1.043 30.512 29.460 0.015 0.000 1.229 108 W HN 0.046 nan 8.180 nan 0.000 0.427 109 V N 5.044 125.097 119.914 0.233 0.000 2.287 109 V HA -0.322 3.791 4.120 -0.012 0.000 0.248 109 V C 2.052 178.241 176.094 0.158 0.000 1.053 109 V CA 3.084 65.482 62.300 0.163 0.000 1.027 109 V CB -0.409 31.474 31.823 0.101 0.000 0.646 109 V HN 0.614 nan 8.190 nan 0.000 0.447 110 A N -1.453 121.478 122.820 0.186 0.000 2.019 110 A HA -0.248 4.065 4.320 -0.012 0.000 0.219 110 A C 1.908 179.566 177.584 0.123 0.000 1.164 110 A CA 1.754 53.864 52.037 0.122 0.000 0.644 110 A CB -1.016 18.074 19.000 0.151 0.000 0.805 110 A HN 0.885 nan 8.150 nan 0.000 0.449 111 W N 0.619 121.960 121.300 0.068 0.000 2.354 111 W HA -0.181 4.472 4.660 -0.012 0.000 0.315 111 W C 2.405 178.931 176.519 0.013 0.000 1.206 111 W CA 2.051 59.400 57.345 0.006 0.000 1.290 111 W CB -0.216 29.204 29.460 -0.066 0.000 1.152 111 W HN 0.283 nan 8.180 nan 0.000 0.489 112 R N 0.205 120.754 120.500 0.082 0.000 2.091 112 R HA -0.201 4.132 4.340 -0.012 0.000 0.238 112 R C 1.778 177.936 176.300 -0.236 0.000 1.136 112 R CA 2.030 58.056 56.100 -0.123 0.000 0.959 112 R CB -0.607 29.758 30.300 0.108 0.000 0.856 112 R HN 0.209 nan 8.270 nan 0.000 0.437 113 N N -0.137 118.479 118.700 -0.140 0.000 2.376 113 N HA -0.035 4.698 4.740 -0.012 0.000 0.177 113 N C 1.113 176.497 175.510 -0.211 0.000 1.024 113 N CA 0.900 53.860 53.050 -0.149 0.000 0.893 113 N CB 0.209 38.640 38.487 -0.095 0.000 0.980 113 N HN 0.309 nan 8.380 nan 0.000 0.439 114 R N -1.332 119.019 120.500 -0.249 0.000 2.453 114 R HA 0.320 4.653 4.340 -0.012 0.000 0.233 114 R C 1.053 177.239 176.300 -0.190 0.000 0.895 114 R CA 0.057 55.980 56.100 -0.295 0.000 1.028 114 R CB 0.441 30.428 30.300 -0.522 0.000 1.255 114 R HN 0.139 nan 8.270 nan 0.000 0.571 115 c N 0.826 119.244 118.600 -0.303 0.000 2.393 115 c HA 0.179 4.743 4.570 -0.012 0.000 0.332 115 c C 1.144 174.926 174.090 -0.512 0.000 1.423 115 c CA -0.375 55.752 56.329 -0.336 0.000 2.097 115 c CB -0.025 42.224 42.510 -0.435 0.000 2.274 115 c HN 0.265 nan 8.230 nan 0.000 0.570 116 K N 1.260 121.024 120.400 -1.059 0.000 2.504 116 K HA 0.252 4.565 4.320 -0.012 0.000 0.278 116 K C 1.033 177.405 176.600 -0.381 0.000 1.025 116 K CA 1.256 56.967 56.287 -0.960 0.000 1.093 116 K CB -0.245 31.547 32.500 -1.180 0.000 0.873 116 K HN 0.717 nan 8.250 nan 0.000 0.483 117 G N 2.599 111.288 108.800 -0.184 0.000 2.153 117 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.252 117 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.252 117 G C 0.093 174.967 174.900 -0.043 0.000 0.994 117 G CA 0.733 45.788 45.100 -0.075 0.000 0.698 117 G HN 0.865 nan 8.290 nan 0.000 0.521 118 T N -2.973 111.565 114.554 -0.027 0.000 2.938 118 T HA 0.571 4.914 4.350 -0.012 0.000 0.285 118 T C -0.142 174.601 174.700 0.072 0.000 1.028 118 T CA 0.149 62.264 62.100 0.025 0.000 1.005 118 T CB 2.150 71.049 68.868 0.051 0.000 1.157 118 T HN 0.165 nan 8.240 nan 0.000 0.550 119 D N 1.361 121.807 120.400 0.077 0.000 2.551 119 D HA 0.132 4.765 4.640 -0.012 0.000 0.223 119 D C 1.583 177.965 176.300 0.137 0.000 1.144 119 D CA -0.424 53.623 54.000 0.080 0.000 1.025 119 D CB -0.283 40.539 40.800 0.035 0.000 1.085 119 D HN 0.534 nan 8.370 nan 0.000 0.506 120 V N 1.070 121.111 119.914 0.212 0.000 2.913 120 V HA -0.173 3.940 4.120 -0.012 0.000 0.260 120 V C 1.836 178.122 176.094 0.319 0.000 1.098 120 V CA 1.073 63.597 62.300 0.374 0.000 1.121 120 V CB -0.619 31.411 31.823 0.345 0.000 0.714 120 V HN 0.415 nan 8.190 nan 0.000 0.487 121 Q N 0.419 120.326 119.800 0.178 0.000 2.291 121 Q HA -0.079 4.254 4.340 -0.012 0.000 0.206 121 Q C 2.421 178.467 176.000 0.076 0.000 0.976 121 Q CA 1.482 57.362 55.803 0.130 0.000 0.875 121 Q CB -0.261 28.525 28.738 0.081 0.000 0.927 121 Q HN 0.820 nan 8.270 nan 0.000 0.450 122 A N -0.086 122.734 122.820 -0.000 0.000 1.978 122 A HA -0.196 4.117 4.320 -0.012 0.000 0.220 122 A C 1.420 178.868 177.584 -0.227 0.000 1.170 122 A CA 1.102 53.041 52.037 -0.164 0.000 0.636 122 A CB -1.003 17.809 19.000 -0.313 0.000 0.810 122 A HN 0.530 nan 8.150 nan 0.000 0.448 123 W N 0.003 121.342 121.300 0.065 0.000 2.421 123 W HA -0.002 4.650 4.660 -0.014 0.000 0.270 123 W C 1.620 178.171 176.519 0.054 0.000 1.233 123 W CA 1.069 58.456 57.345 0.070 0.000 1.226 123 W CB -0.199 29.312 29.460 0.086 0.000 1.121 123 W HN 0.532 nan 8.180 nan 0.000 0.579 124 I N -2.491 118.188 120.570 0.181 0.000 4.081 124 I HA 0.322 4.485 4.170 -0.012 0.000 0.333 124 I C 0.968 177.120 176.117 0.059 0.000 1.413 124 I CA -0.595 60.776 61.300 0.119 0.000 1.110 124 I CB -0.341 37.732 38.000 0.121 0.000 1.082 124 I HN -0.324 nan 8.210 nan 0.000 0.402 125 R N 2.200 122.717 120.500 0.028 0.000 2.522 125 R HA 0.333 4.666 4.340 -0.012 0.000 0.284 125 R C 1.310 177.611 176.300 0.002 0.000 1.032 125 R CA 1.446 57.547 56.100 0.002 0.000 1.049 125 R CB 0.260 30.541 30.300 -0.032 0.000 0.956 125 R HN 0.577 nan 8.270 nan 0.000 0.422 126 G N 2.647 111.450 108.800 0.005 0.000 2.199 126 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.254 126 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.254 126 G C 0.021 174.928 174.900 0.011 0.000 0.982 126 G CA 0.131 45.233 45.100 0.005 0.000 0.632 126 G HN 0.683 nan 8.290 nan 0.000 0.529 127 c N 0.488 119.099 118.600 0.018 0.000 2.466 127 c HA 0.652 5.215 4.570 -0.012 0.000 0.379 127 c C 1.180 175.280 174.090 0.016 0.000 1.251 127 c CA -0.706 55.634 56.329 0.019 0.000 2.263 127 c CB 0.973 43.498 42.510 0.024 0.000 2.511 127 c HN 0.556 nan 8.230 nan 0.000 0.573 128 R N 2.305 122.812 120.500 0.012 0.000 2.308 128 R HA 0.544 4.877 4.340 -0.012 0.000 0.325 128 R C -0.878 175.429 176.300 0.010 0.000 1.161 128 R CA 0.042 56.148 56.100 0.010 0.000 1.022 128 R CB -0.276 30.028 30.300 0.008 0.000 1.091 128 R HN 0.706 nan 8.270 nan 0.000 0.497 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.847 54.840 0.012 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502