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 1lje_1_B 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.404 32.500 -0.160 0.000 1.064 2 V N 4.544 124.445 119.914 -0.023 0.000 2.334 2 V HA 0.429 4.549 4.120 -0.001 0.000 0.281 2 V C -0.433 175.674 176.094 0.021 0.000 1.016 2 V CA -0.609 61.740 62.300 0.081 0.000 0.832 2 V CB 0.411 32.281 31.823 0.079 0.000 0.999 2 V HN 0.551 nan 8.190 nan 0.000 0.439 3 F N 2.520 122.492 119.950 0.036 0.000 2.410 3 F HA 0.572 5.098 4.527 -0.001 0.000 0.334 3 F C 1.311 177.019 175.800 -0.154 0.000 1.134 3 F CA 0.479 58.432 58.000 -0.078 0.000 1.227 3 F CB 0.837 39.736 39.000 -0.167 0.000 1.194 3 F HN 0.536 nan 8.300 nan 0.000 0.571 4 G N 1.622 110.432 108.800 0.016 0.000 2.476 4 G HA2 0.250 4.210 3.960 -0.001 0.000 0.286 4 G HA3 0.250 4.210 3.960 -0.001 0.000 0.286 4 G C 0.721 175.471 174.900 -0.249 0.000 1.177 4 G CA -0.599 44.467 45.100 -0.057 0.000 0.870 4 G HN 0.769 nan 8.290 nan 0.000 0.528 5 R N 0.139 120.489 120.500 -0.250 0.000 2.097 5 R HA -0.161 4.178 4.340 -0.001 0.000 0.236 5 R C 2.305 178.502 176.300 -0.172 0.000 1.135 5 R CA 2.405 58.319 56.100 -0.309 0.000 0.934 5 R CB -0.680 29.659 30.300 0.065 0.000 0.846 5 R HN 0.532 nan 8.270 nan 0.000 0.431 6 c N 0.495 119.063 118.600 -0.054 0.000 2.446 6 c HA 0.010 4.579 4.570 -0.001 0.000 0.279 6 c C 2.475 176.556 174.090 -0.014 0.000 1.366 6 c CA 0.488 56.807 56.329 -0.016 0.000 1.763 6 c CB -0.748 41.767 42.510 0.008 0.000 1.929 6 c HN 0.655 nan 8.230 nan 0.000 0.509 7 E N 0.737 120.935 120.200 -0.003 0.000 2.051 7 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 7 E C 2.174 178.833 176.600 0.099 0.000 0.991 7 E CA 0.881 57.327 56.400 0.077 0.000 0.799 7 E CB -0.194 29.581 29.700 0.126 0.000 0.748 7 E HN 0.619 nan 8.360 nan 0.000 0.449 8 L N 0.358 121.568 121.223 -0.022 0.000 2.056 8 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 8 L C 2.522 179.274 176.870 -0.197 0.000 1.078 8 L CA 1.351 56.011 54.840 -0.300 0.000 0.749 8 L CB -0.486 41.251 42.059 -0.538 0.000 0.901 8 L HN 0.236 nan 8.230 nan 0.000 0.433 9 A N -0.029 122.724 122.820 -0.113 0.000 1.883 9 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 9 A C 2.436 180.008 177.584 -0.020 0.000 1.186 9 A CA 1.964 53.979 52.037 -0.036 0.000 0.624 9 A CB -0.865 18.144 19.000 0.015 0.000 0.822 9 A HN 0.561 nan 8.150 nan 0.000 0.444 10 A N -0.350 122.466 122.820 -0.007 0.000 1.902 10 A HA 0.164 4.484 4.320 -0.001 0.000 0.217 10 A C 2.515 180.104 177.584 0.009 0.000 1.181 10 A CA 2.166 54.208 52.037 0.007 0.000 0.623 10 A CB -1.015 17.997 19.000 0.019 0.000 0.818 10 A HN 1.091 nan 8.150 nan 0.000 0.443 11 A N -0.562 122.266 122.820 0.014 0.000 1.902 11 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 11 A C 2.263 179.890 177.584 0.070 0.000 1.181 11 A CA 1.797 53.868 52.037 0.058 0.000 0.623 11 A CB -0.538 18.485 19.000 0.038 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 M N -0.935 118.629 119.600 -0.060 0.000 2.159 12 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 12 M C 2.260 178.519 176.300 -0.068 0.000 1.063 12 M CA 1.969 57.202 55.300 -0.111 0.000 1.110 12 M CB -0.282 32.216 32.600 -0.169 0.000 1.374 12 M HN 0.477 nan 8.290 nan 0.000 0.411 13 K N 0.494 120.873 120.400 -0.034 0.000 2.057 13 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 13 K C 2.015 178.592 176.600 -0.038 0.000 1.049 13 K CA 1.306 57.578 56.287 -0.025 0.000 0.931 13 K CB 0.029 32.528 32.500 -0.002 0.000 0.714 13 K HN 0.223 nan 8.250 nan 0.000 0.440 14 R N -0.567 119.908 120.500 -0.042 0.000 2.120 14 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 14 R C 1.202 177.370 176.300 -0.220 0.000 1.123 14 R CA 1.438 57.465 56.100 -0.121 0.000 0.975 14 R CB -0.261 29.950 30.300 -0.148 0.000 0.866 14 R HN 0.403 nan 8.270 nan 0.000 0.446 15 H N -1.047 117.949 119.070 -0.123 0.000 2.538 15 H HA 0.181 4.736 4.556 -0.001 0.000 0.286 15 H C 0.773 175.989 175.328 -0.186 0.000 1.035 15 H CA 0.519 56.475 56.048 -0.154 0.000 1.169 15 H CB 0.485 30.131 29.762 -0.194 0.000 1.417 15 H HN 0.396 nan 8.280 nan 0.000 0.567 16 G N 0.829 109.585 108.800 -0.074 0.000 2.246 16 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.273 16 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.273 16 G C 0.796 175.624 174.900 -0.119 0.000 1.055 16 G CA 0.441 45.500 45.100 -0.069 0.000 0.851 16 G HN 0.385 nan 8.290 nan 0.000 0.500 17 L N 0.198 121.298 121.223 -0.206 0.000 2.416 17 L HA 0.336 4.675 4.340 -0.001 0.000 0.216 17 L C 1.300 178.098 176.870 -0.119 0.000 1.098 17 L CA 0.658 55.259 54.840 -0.398 0.000 0.840 17 L CB 0.098 41.696 42.059 -0.767 0.000 0.981 17 L HN 0.319 nan 8.230 nan 0.000 0.462 18 D N 0.202 120.608 120.400 0.010 0.000 2.389 18 D HA -0.023 4.617 4.640 -0.001 0.000 0.263 18 D C 0.607 177.016 176.300 0.182 0.000 1.255 18 D CA 0.579 54.660 54.000 0.134 0.000 0.914 18 D CB 0.046 40.900 40.800 0.090 0.000 1.116 18 D HN 0.215 nan 8.370 nan 0.000 0.502 19 N N 1.689 120.552 118.700 0.271 0.000 2.828 19 N HA -0.300 4.440 4.740 -0.001 0.000 0.248 19 N C -0.892 174.757 175.510 0.232 0.000 1.044 19 N CA 0.461 53.645 53.050 0.223 0.000 0.851 19 N CB -1.815 36.744 38.487 0.120 0.000 1.136 19 N HN 0.503 nan 8.380 nan 0.000 0.572 20 Y N 2.120 122.539 120.300 0.198 0.000 2.650 20 Y HA 0.046 4.596 4.550 -0.001 0.000 0.331 20 Y C 1.024 177.076 175.900 0.254 0.000 1.165 20 Y CA 0.519 58.710 58.100 0.152 0.000 1.473 20 Y CB 0.184 38.672 38.460 0.047 0.000 1.224 20 Y HN 0.120 nan 8.280 nan 0.000 0.533 21 R N 3.938 124.239 120.500 -0.332 0.000 3.525 21 R HA -0.232 4.108 4.340 -0.001 0.000 0.276 21 R C 1.018 177.266 176.300 -0.086 0.000 1.116 21 R CA 0.831 56.812 56.100 -0.198 0.000 0.745 21 R CB -2.135 28.087 30.300 -0.131 0.000 1.185 21 R HN 1.355 nan 8.270 nan 0.000 0.454 22 G N -1.413 107.341 108.800 -0.078 0.000 2.179 22 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.260 22 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.260 22 G C -0.258 174.498 174.900 -0.240 0.000 0.977 22 G CA 0.460 45.457 45.100 -0.171 0.000 0.641 22 G HN 0.380 nan 8.290 nan 0.000 0.533 23 Y N 2.460 122.830 120.300 0.117 0.000 2.385 23 Y HA 0.529 5.079 4.550 -0.000 0.000 0.341 23 Y C 1.226 177.251 175.900 0.207 0.000 0.965 23 Y CA -0.453 57.700 58.100 0.087 0.000 1.180 23 Y CB 1.069 39.495 38.460 -0.058 0.000 1.139 23 Y HN 0.389 nan 8.280 nan 0.000 0.502 24 S N 2.496 118.346 115.700 0.250 0.000 2.566 24 S HA -0.044 4.426 4.470 -0.001 0.000 0.280 24 S C 1.249 176.043 174.600 0.324 0.000 1.343 24 S CA -0.730 57.615 58.200 0.242 0.000 1.036 24 S CB 0.729 64.031 63.200 0.171 0.000 0.866 24 S HN 0.761 nan 8.310 nan 0.000 0.526 25 L N 3.166 124.576 121.223 0.311 0.000 2.081 25 L HA 0.025 4.365 4.340 -0.001 0.000 0.212 25 L C 2.405 179.451 176.870 0.292 0.000 1.080 25 L CA 2.496 57.538 54.840 0.336 0.000 0.754 25 L CB -1.584 40.595 42.059 0.199 0.000 0.893 25 L HN 1.008 nan 8.230 nan 0.000 0.433 26 G N -0.841 108.104 108.800 0.242 0.000 2.450 26 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.220 26 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.220 26 G C 1.505 176.529 174.900 0.207 0.000 1.130 26 G CA 0.859 46.117 45.100 0.264 0.000 0.760 26 G HN 0.496 nan 8.290 nan 0.000 0.557 27 N N 0.245 119.027 118.700 0.137 0.000 2.120 27 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 27 N C 1.996 177.377 175.510 -0.216 0.000 1.024 27 N CA 1.268 54.336 53.050 0.030 0.000 0.852 27 N CB -0.314 38.110 38.487 -0.105 0.000 1.003 27 N HN 0.596 nan 8.380 nan 0.000 0.424 28 W N 1.187 122.445 121.300 -0.069 0.000 2.381 28 W HA -0.042 4.618 4.660 -0.001 0.000 0.301 28 W C 2.384 178.795 176.519 -0.181 0.000 1.205 28 W CA 0.120 57.334 57.345 -0.219 0.000 1.285 28 W CB -0.792 28.542 29.460 -0.210 0.000 1.133 28 W HN -0.192 nan 8.180 nan 0.000 0.521 29 V N -0.376 119.605 119.914 0.111 0.000 2.358 29 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 29 V C 2.189 178.186 176.094 -0.163 0.000 1.047 29 V CA 1.765 64.108 62.300 0.072 0.000 1.035 29 V CB -1.213 30.712 31.823 0.170 0.000 0.658 29 V HN 0.433 nan 8.190 nan 0.000 0.452 30 c N 0.328 118.701 118.600 -0.379 0.000 2.425 30 c HA -0.102 4.468 4.570 -0.001 0.000 0.277 30 c C 3.070 176.923 174.090 -0.394 0.000 1.280 30 c CA 0.854 56.684 56.329 -0.832 0.000 1.744 30 c CB -1.214 40.950 42.510 -0.577 0.000 1.989 30 c HN 0.586 nan 8.230 nan 0.000 0.491 31 A N 0.371 123.096 122.820 -0.157 0.000 1.877 31 A HA 0.092 4.412 4.320 -0.001 0.000 0.216 31 A C 2.488 179.963 177.584 -0.182 0.000 1.186 31 A CA 2.246 54.220 52.037 -0.105 0.000 0.620 31 A CB -1.227 17.568 19.000 -0.342 0.000 0.822 31 A HN 0.832 nan 8.150 nan 0.000 0.443 32 A N -0.092 122.613 122.820 -0.192 0.000 1.933 32 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 32 A C 2.052 179.424 177.584 -0.353 0.000 1.175 32 A CA 2.413 54.370 52.037 -0.132 0.000 0.628 32 A CB -0.417 18.614 19.000 0.052 0.000 0.814 32 A HN 0.497 nan 8.150 nan 0.000 0.444 33 K N -0.478 119.498 120.400 -0.706 0.000 2.009 33 K HA -0.117 4.203 4.320 -0.001 0.000 0.210 33 K C 1.194 177.189 176.600 -1.008 0.000 1.049 33 K CA 1.982 57.422 56.287 -1.412 0.000 0.929 33 K CB -0.633 30.810 32.500 -1.761 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 F N 0.861 120.574 119.950 -0.395 0.000 2.743 34 F HA 0.186 4.713 4.527 -0.001 0.000 0.297 34 F C 2.023 177.748 175.800 -0.126 0.000 1.131 34 F CA 0.328 58.193 58.000 -0.225 0.000 1.426 34 F CB 0.093 38.985 39.000 -0.180 0.000 1.116 34 F HN 0.065 nan 8.300 nan 0.000 0.583 35 E N -0.160 120.046 120.200 0.010 0.000 2.060 35 E HA -0.052 4.297 4.350 -0.001 0.000 0.189 35 E C 1.920 178.530 176.600 0.017 0.000 0.974 35 E CA 1.604 58.040 56.400 0.061 0.000 0.808 35 E CB -0.201 29.555 29.700 0.093 0.000 0.768 35 E HN 0.370 nan 8.360 nan 0.000 0.453 36 S N -0.781 114.888 115.700 -0.052 0.000 2.817 36 S HA 0.108 4.578 4.470 -0.001 0.000 0.262 36 S C 0.355 174.899 174.600 -0.092 0.000 1.051 36 S CA 0.115 58.295 58.200 -0.034 0.000 1.185 36 S CB 0.228 63.441 63.200 0.020 0.000 1.152 36 S HN 0.067 nan 8.310 nan 0.000 0.653 37 N N 1.246 119.788 118.700 -0.264 0.000 2.758 37 N HA -0.213 4.526 4.740 -0.001 0.000 0.248 37 N C -0.487 174.898 175.510 -0.208 0.000 1.076 37 N CA 0.838 53.659 53.050 -0.382 0.000 0.696 37 N CB -2.454 35.930 38.487 -0.172 0.000 0.979 37 N HN 0.566 nan 8.380 nan 0.000 0.550 38 F N -3.477 116.450 119.950 -0.039 0.000 3.034 38 F HA -0.272 4.255 4.527 -0.001 0.000 0.286 38 F C 0.835 176.704 175.800 0.115 0.000 0.804 38 F CA 0.704 58.722 58.000 0.030 0.000 1.161 38 F CB -2.007 37.036 39.000 0.072 0.000 1.317 38 F HN 0.425 nan 8.300 nan 0.000 0.453 39 N N 0.765 119.592 118.700 0.212 0.000 2.437 39 N HA 0.258 4.998 4.740 -0.001 0.000 0.259 39 N C 1.207 176.814 175.510 0.162 0.000 0.983 39 N CA 0.623 53.778 53.050 0.174 0.000 0.937 39 N CB 1.360 39.907 38.487 0.101 0.000 1.122 39 N HN 0.203 nan 8.380 nan 0.000 0.499 40 T N 0.585 115.255 114.554 0.194 0.000 2.962 40 T HA -0.087 4.263 4.350 -0.001 0.000 0.270 40 T C 0.934 175.709 174.700 0.124 0.000 1.088 40 T CA 1.139 63.340 62.100 0.168 0.000 1.127 40 T CB 0.012 69.002 68.868 0.204 0.000 0.883 40 T HN 0.562 nan 8.240 nan 0.000 0.493 41 Q N 0.757 120.619 119.800 0.104 0.000 2.280 41 Q HA 0.489 4.829 4.340 -0.001 0.000 0.201 41 Q C 0.664 176.706 176.000 0.070 0.000 0.890 41 Q CA -0.284 55.572 55.803 0.088 0.000 0.947 41 Q CB 0.375 29.155 28.738 0.070 0.000 1.081 41 Q HN 0.673 nan 8.270 nan 0.000 0.502 42 A N 1.957 124.817 122.820 0.067 0.000 2.498 42 A HA 0.303 4.623 4.320 -0.001 0.000 0.239 42 A C 0.463 178.053 177.584 0.010 0.000 1.068 42 A CA 0.396 52.456 52.037 0.037 0.000 0.766 42 A CB 0.178 19.201 19.000 0.040 0.000 1.003 42 A HN 0.236 nan 8.150 nan 0.000 0.497 43 T N 0.085 114.614 114.554 -0.041 0.000 2.933 43 T HA 0.583 4.932 4.350 -0.001 0.000 0.305 43 T C -1.098 173.525 174.700 -0.128 0.000 1.092 43 T CA -0.923 61.088 62.100 -0.149 0.000 1.008 43 T CB 1.609 70.352 68.868 -0.209 0.000 1.102 43 T HN 0.685 nan 8.240 nan 0.000 0.469 44 N N 1.787 120.388 118.700 -0.165 0.000 2.519 44 N HA 0.232 4.972 4.740 -0.001 0.000 0.286 44 N C -1.101 174.345 175.510 -0.107 0.000 1.079 44 N CA -0.544 52.448 53.050 -0.096 0.000 0.878 44 N CB 2.002 40.465 38.487 -0.040 0.000 1.375 44 N HN 0.558 nan 8.380 nan 0.000 0.514 45 R N 3.107 123.557 120.500 -0.083 0.000 2.298 45 R HA 0.285 4.625 4.340 -0.001 0.000 0.310 45 R C -0.733 175.549 176.300 -0.029 0.000 1.068 45 R CA -0.148 55.915 56.100 -0.062 0.000 0.957 45 R CB 0.037 30.308 30.300 -0.049 0.000 1.003 45 R HN 0.621 nan 8.270 nan 0.000 0.454 46 N N 1.214 119.904 118.700 -0.017 0.000 2.492 46 N HA 0.067 4.807 4.740 -0.001 0.000 0.289 46 N C 0.965 176.474 175.510 -0.003 0.000 1.133 46 N CA -0.091 52.958 53.050 -0.002 0.000 0.961 46 N CB 1.576 40.069 38.487 0.011 0.000 1.186 46 N HN 0.544 nan 8.380 nan 0.000 0.493 47 T N -2.708 111.846 114.554 0.000 0.000 2.929 47 T HA -0.178 4.172 4.350 -0.001 0.000 0.271 47 T C 0.881 175.579 174.700 -0.004 0.000 1.085 47 T CA 1.015 63.114 62.100 -0.002 0.000 1.125 47 T CB -0.195 68.673 68.868 0.001 0.000 0.874 47 T HN 0.600 nan 8.240 nan 0.000 0.494 48 D N 1.169 121.567 120.400 -0.002 0.000 2.336 48 D HA 0.173 4.812 4.640 -0.001 0.000 0.229 48 D C 1.611 177.899 176.300 -0.019 0.000 1.061 48 D CA 0.586 54.580 54.000 -0.009 0.000 0.875 48 D CB -0.803 39.994 40.800 -0.005 0.000 0.904 48 D HN 0.620 nan 8.370 nan 0.000 0.525 49 G N 0.095 108.887 108.800 -0.013 0.000 2.176 49 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.253 49 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.253 49 G C 0.361 175.258 174.900 -0.006 0.000 0.979 49 G CA 0.491 45.583 45.100 -0.014 0.000 0.641 49 G HN 0.837 nan 8.290 nan 0.000 0.530 50 S N -0.720 114.980 115.700 -0.000 0.000 2.722 50 S HA 0.878 5.348 4.470 -0.001 0.000 0.292 50 S C -0.135 174.482 174.600 0.029 0.000 1.135 50 S CA 0.592 58.807 58.200 0.026 0.000 1.003 50 S CB 2.604 65.818 63.200 0.024 0.000 1.067 50 S HN 1.828 nan 8.310 nan 0.000 0.546 51 T N -0.725 113.867 114.554 0.062 0.000 2.923 51 T HA 0.459 4.809 4.350 -0.001 0.000 0.311 51 T C -2.093 172.584 174.700 -0.039 0.000 1.183 51 T CA -0.857 61.203 62.100 -0.066 0.000 1.020 51 T CB 1.568 70.286 68.868 -0.250 0.000 1.165 51 T HN 0.589 nan 8.240 nan 0.000 0.482 52 D N 2.392 122.728 120.400 -0.106 0.000 2.198 52 D HA 0.378 5.018 4.640 -0.001 0.000 0.245 52 D C -0.900 175.339 176.300 -0.101 0.000 1.079 52 D CA 0.122 54.137 54.000 0.025 0.000 0.854 52 D CB 0.959 41.790 40.800 0.051 0.000 1.148 52 D HN 0.514 nan 8.370 nan 0.000 0.456 53 Y N 0.273 120.629 120.300 0.092 0.000 2.429 53 Y HA 0.489 5.039 4.550 -0.000 0.000 0.342 53 Y C 1.207 177.156 175.900 0.082 0.000 1.004 53 Y CA -0.379 57.768 58.100 0.080 0.000 1.075 53 Y CB 2.018 40.523 38.460 0.074 0.000 1.214 53 Y HN 0.661 nan 8.280 nan 0.000 0.455 54 G N 1.847 110.779 108.800 0.221 0.000 2.750 54 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.228 54 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.228 54 G C 0.731 175.701 174.900 0.117 0.000 1.367 54 G CA -0.041 45.152 45.100 0.155 0.000 0.871 54 G HN 0.878 nan 8.290 nan 0.000 0.560 55 I N -0.367 120.257 120.570 0.090 0.000 2.315 55 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 55 I C 2.007 178.150 176.117 0.043 0.000 1.125 55 I CA 1.679 63.015 61.300 0.061 0.000 1.392 55 I CB -0.116 37.893 38.000 0.015 0.000 1.065 55 I HN 0.376 nan 8.210 nan 0.000 0.424 56 L N 0.306 121.575 121.223 0.077 0.000 2.857 56 L HA 0.173 4.512 4.340 -0.001 0.000 0.249 56 L C 0.036 177.105 176.870 0.331 0.000 1.172 56 L CA -0.196 54.723 54.840 0.132 0.000 0.980 56 L CB 0.193 42.308 42.059 0.093 0.000 1.299 56 L HN 0.186 nan 8.230 nan 0.000 0.535 57 Q N 1.347 121.283 119.800 0.227 0.000 2.437 57 Q HA -0.188 4.151 4.340 -0.001 0.000 0.354 57 Q C -0.205 175.939 176.000 0.239 0.000 1.402 57 Q CA 1.045 56.977 55.803 0.215 0.000 1.020 57 Q CB -1.503 27.345 28.738 0.184 0.000 1.220 57 Q HN 0.514 nan 8.270 nan 0.000 0.368 58 I N 1.148 121.869 120.570 0.251 0.000 2.441 58 I HA 0.091 4.261 4.170 -0.001 0.000 0.287 58 I C 1.232 177.533 176.117 0.306 0.000 1.049 58 I CA -0.144 61.281 61.300 0.209 0.000 1.381 58 I CB 0.692 38.794 38.000 0.170 0.000 1.409 58 I HN 0.178 nan 8.210 nan 0.000 0.523 59 N N 3.879 122.783 118.700 0.339 0.000 2.514 59 N HA 0.004 4.744 4.740 -0.001 0.000 0.277 59 N C 1.004 176.744 175.510 0.382 0.000 1.126 59 N CA -0.040 53.224 53.050 0.358 0.000 0.978 59 N CB 1.317 39.988 38.487 0.306 0.000 1.106 59 N HN 0.708 nan 8.380 nan 0.000 0.461 60 S N 3.081 118.957 115.700 0.293 0.000 2.515 60 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 60 S C 1.677 176.281 174.600 0.008 0.000 0.987 60 S CA 0.207 58.513 58.200 0.176 0.000 0.936 60 S CB 0.055 63.391 63.200 0.226 0.000 0.766 60 S HN 0.628 nan 8.310 nan 0.000 0.528 61 R N 0.491 120.960 120.500 -0.051 0.000 2.115 61 R HA 0.052 4.392 4.340 -0.001 0.000 0.230 61 R C 0.939 176.848 176.300 -0.653 0.000 1.111 61 R CA 1.535 57.422 56.100 -0.355 0.000 0.976 61 R CB -0.612 29.453 30.300 -0.391 0.000 0.870 61 R HN 0.669 nan 8.270 nan 0.000 0.445 62 W N -3.228 117.885 121.300 -0.312 0.000 3.520 62 W HA 0.247 4.907 4.660 -0.000 0.000 0.223 62 W C 1.292 177.378 176.519 -0.721 0.000 1.110 62 W CA -0.585 56.362 57.345 -0.663 0.000 1.552 62 W CB -0.329 28.438 29.460 -1.156 0.000 0.775 62 W HN -0.024 nan 8.180 nan 0.000 0.794 63 W N 0.428 121.850 121.300 0.205 0.000 2.630 63 W HA 0.227 4.887 4.660 -0.000 0.000 0.271 63 W C 0.944 177.493 176.519 0.048 0.000 1.244 63 W CA 0.286 57.700 57.345 0.115 0.000 1.353 63 W CB -0.477 29.041 29.460 0.096 0.000 1.080 63 W HN -0.288 nan 8.180 nan 0.000 0.594 64 c N -0.572 118.134 118.600 0.178 0.000 3.080 64 c HA 0.659 5.229 4.570 -0.001 0.000 0.307 64 c C -0.579 173.498 174.090 -0.022 0.000 1.311 64 c CA -1.390 54.970 56.329 0.053 0.000 1.533 64 c CB 1.053 43.556 42.510 -0.012 0.000 1.970 64 c HN 0.168 nan 8.230 nan 0.000 0.467 65 N N 0.927 119.595 118.700 -0.054 0.000 2.437 65 N HA 0.441 5.180 4.740 -0.001 0.000 0.259 65 N C -0.061 175.394 175.510 -0.090 0.000 0.983 65 N CA -0.110 52.902 53.050 -0.062 0.000 0.937 65 N CB 0.990 39.449 38.487 -0.046 0.000 1.122 65 N HN 0.858 nan 8.380 nan 0.000 0.499 66 D N 2.201 122.559 120.400 -0.070 0.000 2.469 66 D HA 0.198 4.838 4.640 -0.001 0.000 0.215 66 D C 1.145 177.438 176.300 -0.011 0.000 1.154 66 D CA 0.130 54.098 54.000 -0.054 0.000 0.832 66 D CB -0.397 40.407 40.800 0.006 0.000 1.008 66 D HN 0.677 nan 8.370 nan 0.000 0.506 67 G N 2.138 110.924 108.800 -0.023 0.000 2.228 67 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.270 67 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.270 67 G C 1.090 175.982 174.900 -0.012 0.000 0.976 67 G CA 0.774 45.863 45.100 -0.018 0.000 0.636 67 G HN 0.647 nan 8.290 nan 0.000 0.542 68 R N -0.707 119.793 120.500 -0.001 0.000 2.549 68 R HA 0.352 4.692 4.340 -0.001 0.000 0.344 68 R C -0.191 176.102 176.300 -0.011 0.000 0.979 68 R CA 0.368 56.467 56.100 -0.001 0.000 1.140 68 R CB 0.191 30.501 30.300 0.018 0.000 1.377 68 R HN 0.220 nan 8.270 nan 0.000 0.541 69 T N 3.494 118.033 114.554 -0.025 0.000 2.767 69 T HA 0.349 4.698 4.350 -0.001 0.000 0.288 69 T C -2.568 172.075 174.700 -0.095 0.000 0.963 69 T CA -1.593 60.477 62.100 -0.050 0.000 1.019 69 T CB 1.826 70.665 68.868 -0.048 0.000 0.923 69 T HN -0.025 nan 8.240 nan 0.000 0.468 70 P HA 0.095 nan 4.420 nan 0.000 0.263 70 P C 1.023 178.210 177.300 -0.188 0.000 1.175 70 P CA 0.696 63.721 63.100 -0.124 0.000 0.761 70 P CB 0.173 31.805 31.700 -0.113 0.000 0.794 71 G N 2.702 111.403 108.800 -0.165 0.000 2.402 71 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.300 71 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.300 71 G C 0.522 175.264 174.900 -0.263 0.000 0.987 71 G CA 0.518 45.497 45.100 -0.201 0.000 0.881 71 G HN 0.741 nan 8.290 nan 0.000 0.512 72 S N -0.288 115.287 115.700 -0.208 0.000 2.887 72 S HA 0.171 4.640 4.470 -0.001 0.000 0.337 72 S C 1.185 175.672 174.600 -0.189 0.000 1.209 72 S CA 0.239 58.317 58.200 -0.204 0.000 1.186 72 S CB 0.031 63.157 63.200 -0.124 0.000 0.925 72 S HN 0.565 nan 8.310 nan 0.000 0.522 73 R N 3.229 123.578 120.500 -0.252 0.000 2.596 73 R HA 0.354 4.693 4.340 -0.001 0.000 0.267 73 R C -0.133 176.105 176.300 -0.103 0.000 1.026 73 R CA -0.713 55.295 56.100 -0.154 0.000 1.087 73 R CB 0.602 30.826 30.300 -0.126 0.000 1.132 73 R HN 0.606 nan 8.270 nan 0.000 0.531 74 N N 2.143 120.817 118.700 -0.044 0.000 2.733 74 N HA 0.115 4.854 4.740 -0.001 0.000 0.271 74 N C 0.409 175.943 175.510 0.040 0.000 1.720 74 N CA -0.041 53.008 53.050 -0.001 0.000 0.803 74 N CB 0.334 38.818 38.487 -0.005 0.000 1.208 74 N HN 0.573 nan 8.380 nan 0.000 0.498 75 L N -0.679 120.569 121.223 0.043 0.000 2.187 75 L HA -0.116 4.223 4.340 -0.001 0.000 0.213 75 L C 1.372 178.362 176.870 0.201 0.000 1.100 75 L CA 0.943 55.843 54.840 0.100 0.000 0.765 75 L CB -0.188 41.883 42.059 0.019 0.000 0.904 75 L HN 0.456 nan 8.230 nan 0.000 0.437 76 c N -0.539 118.205 118.600 0.240 0.000 2.697 76 c HA 0.131 4.701 4.570 -0.001 0.000 0.267 76 c C 1.321 175.473 174.090 0.103 0.000 1.278 76 c CA -0.451 55.994 56.329 0.194 0.000 1.708 76 c CB -1.650 40.991 42.510 0.218 0.000 1.860 76 c HN 0.732 nan 8.230 nan 0.000 0.589 77 N N 1.228 119.976 118.700 0.080 0.000 2.696 77 N HA -0.201 4.538 4.740 -0.001 0.000 0.256 77 N C -0.584 174.943 175.510 0.029 0.000 1.031 77 N CA 1.139 54.215 53.050 0.043 0.000 0.730 77 N CB -1.303 37.207 38.487 0.039 0.000 0.894 77 N HN 0.760 nan 8.380 nan 0.000 0.544 78 I N -3.916 116.668 120.570 0.023 0.000 2.908 78 I HA 0.663 4.833 4.170 -0.001 0.000 0.300 78 I C -2.782 173.320 176.117 -0.025 0.000 1.385 78 I CA -2.193 59.108 61.300 0.002 0.000 1.004 78 I CB 2.615 40.618 38.000 0.005 0.000 1.309 78 I HN -0.198 nan 8.210 nan 0.000 0.449 79 P HA 0.179 nan 4.420 nan 0.000 0.279 79 P C 0.504 177.720 177.300 -0.140 0.000 1.239 79 P CA -0.182 62.871 63.100 -0.079 0.000 0.789 79 P CB 1.535 33.201 31.700 -0.058 0.000 0.933 80 c N 1.740 120.183 118.600 -0.261 0.000 2.410 80 c HA -0.129 4.440 4.570 -0.001 0.000 0.281 80 c C 2.938 176.775 174.090 -0.423 0.000 1.318 80 c CA 1.783 57.797 56.329 -0.524 0.000 1.776 80 c CB -1.946 39.856 42.510 -1.179 0.000 1.942 80 c HN 0.713 nan 8.230 nan 0.000 0.508 81 S N 1.821 117.383 115.700 -0.231 0.000 2.419 81 S HA -0.103 4.367 4.470 -0.001 0.000 0.233 81 S C 1.901 176.482 174.600 -0.032 0.000 1.016 81 S CA 1.287 59.441 58.200 -0.077 0.000 0.974 81 S CB -0.476 62.706 63.200 -0.030 0.000 0.786 81 S HN 0.656 nan 8.310 nan 0.000 0.492 82 A N 1.644 124.435 122.820 -0.049 0.000 2.070 82 A HA 0.238 4.557 4.320 -0.001 0.000 0.220 82 A C 2.090 179.673 177.584 -0.003 0.000 1.159 82 A CA 0.952 52.977 52.037 -0.019 0.000 0.656 82 A CB -0.697 18.289 19.000 -0.024 0.000 0.800 82 A HN 0.591 nan 8.150 nan 0.000 0.453 83 L N -1.082 120.139 121.223 -0.004 0.000 2.599 83 L HA 0.045 4.385 4.340 -0.001 0.000 0.230 83 L C 1.275 178.200 176.870 0.092 0.000 1.141 83 L CA -0.071 54.795 54.840 0.043 0.000 0.877 83 L CB -0.077 42.024 42.059 0.070 0.000 1.009 83 L HN 0.229 nan 8.230 nan 0.000 0.447 84 L N -1.199 120.078 121.223 0.090 0.000 2.640 84 L HA 0.179 4.519 4.340 -0.001 0.000 0.230 84 L C 1.344 178.264 176.870 0.084 0.000 1.123 84 L CA 0.519 55.426 54.840 0.112 0.000 0.900 84 L CB -0.114 42.024 42.059 0.132 0.000 1.146 84 L HN 0.052 nan 8.230 nan 0.000 0.484 85 S N -0.948 114.790 115.700 0.064 0.000 2.589 85 S HA 0.050 4.520 4.470 -0.001 0.000 0.265 85 S C 1.595 176.245 174.600 0.083 0.000 1.342 85 S CA 0.349 58.583 58.200 0.057 0.000 1.005 85 S CB 0.799 64.022 63.200 0.039 0.000 0.909 85 S HN 0.428 nan 8.310 nan 0.000 0.555 86 S N 1.032 116.777 115.700 0.075 0.000 2.527 86 S HA 0.035 4.505 4.470 -0.001 0.000 0.222 86 S C 0.229 174.918 174.600 0.149 0.000 0.985 86 S CA 0.216 58.475 58.200 0.099 0.000 0.921 86 S CB -0.340 62.872 63.200 0.021 0.000 0.772 86 S HN 0.783 nan 8.310 nan 0.000 0.529 87 D N 2.132 122.590 120.400 0.096 0.000 2.347 87 D HA 0.209 4.849 4.640 -0.001 0.000 0.235 87 D C 0.974 177.290 176.300 0.027 0.000 1.149 87 D CA -0.816 53.233 54.000 0.082 0.000 0.850 87 D CB 0.604 41.437 40.800 0.054 0.000 1.061 87 D HN 0.418 nan 8.370 nan 0.000 0.487 88 I N 0.855 121.408 120.570 -0.028 0.000 3.444 88 I HA -0.004 4.166 4.170 -0.001 0.000 0.287 88 I C 1.063 176.980 176.117 -0.333 0.000 1.302 88 I CA -0.135 61.056 61.300 -0.182 0.000 1.368 88 I CB -0.348 37.471 38.000 -0.303 0.000 1.048 88 I HN 0.130 nan 8.210 nan 0.000 0.487 89 T N 1.997 116.375 114.554 -0.295 0.000 2.635 89 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 89 T C 2.180 176.770 174.700 -0.182 0.000 1.040 89 T CA 2.204 64.136 62.100 -0.280 0.000 1.156 89 T CB -0.335 68.525 68.868 -0.012 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.430 90 A N 1.227 123.985 122.820 -0.104 0.000 1.883 90 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 90 A C 2.652 180.186 177.584 -0.085 0.000 1.186 90 A CA 2.141 54.137 52.037 -0.068 0.000 0.624 90 A CB -0.985 17.995 19.000 -0.033 0.000 0.822 90 A HN 0.448 nan 8.150 nan 0.000 0.444 91 S N -0.558 115.082 115.700 -0.101 0.000 2.356 91 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 91 S C 1.916 176.420 174.600 -0.161 0.000 1.032 91 S CA 1.465 59.611 58.200 -0.091 0.000 1.005 91 S CB -0.478 62.672 63.200 -0.083 0.000 0.867 91 S HN 0.347 nan 8.310 nan 0.000 0.449 92 V N 2.949 122.703 119.914 -0.268 0.000 2.295 92 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 92 V C 2.136 178.038 176.094 -0.321 0.000 1.049 92 V CA 1.566 63.647 62.300 -0.365 0.000 1.024 92 V CB -0.761 30.781 31.823 -0.468 0.000 0.648 92 V HN 0.425 nan 8.190 nan 0.000 0.447 93 N N -0.606 117.958 118.700 -0.227 0.000 2.166 93 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 93 N C 1.857 177.287 175.510 -0.134 0.000 1.019 93 N CA 1.736 54.682 53.050 -0.174 0.000 0.856 93 N CB -0.813 37.617 38.487 -0.096 0.000 0.993 93 N HN 0.548 nan 8.380 nan 0.000 0.426 94 c N 1.039 119.582 118.600 -0.094 0.000 2.446 94 c HA 0.140 4.709 4.570 -0.001 0.000 0.277 94 c C 2.769 176.790 174.090 -0.115 0.000 1.275 94 c CA 0.955 57.252 56.329 -0.053 0.000 1.727 94 c CB -1.202 41.306 42.510 -0.003 0.000 2.010 94 c HN 0.467 nan 8.230 nan 0.000 0.486 95 A N 0.179 122.941 122.820 -0.098 0.000 1.972 95 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 95 A C 2.187 179.758 177.584 -0.022 0.000 1.169 95 A CA 1.756 53.810 52.037 0.028 0.000 0.635 95 A CB -0.556 18.414 19.000 -0.050 0.000 0.810 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.175 120.091 120.400 -0.223 0.000 2.097 96 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 96 K C 1.960 178.587 176.600 0.046 0.000 1.049 96 K CA 1.559 57.692 56.287 -0.257 0.000 0.933 96 K CB -0.123 32.023 32.500 -0.591 0.000 0.717 96 K HN 0.466 nan 8.250 nan 0.000 0.442 97 K N 0.553 120.946 120.400 -0.012 0.000 2.103 97 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 97 K C 2.107 178.677 176.600 -0.049 0.000 1.052 97 K CA 0.922 57.238 56.287 0.047 0.000 0.945 97 K CB -0.037 32.525 32.500 0.103 0.000 0.722 97 K HN 0.087 nan 8.250 nan 0.000 0.443 98 I N 0.690 121.059 120.570 -0.335 0.000 2.142 98 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 98 I C 2.322 178.323 176.117 -0.193 0.000 1.078 98 I CA 0.956 61.867 61.300 -0.648 0.000 1.343 98 I CB -0.251 37.151 38.000 -0.996 0.000 1.046 98 I HN -0.038 nan 8.210 nan 0.000 0.405 99 V N -0.020 119.949 119.914 0.092 0.000 2.867 99 V HA -0.195 3.925 4.120 -0.001 0.000 0.260 99 V C 2.025 178.228 176.094 0.181 0.000 1.099 99 V CA 1.975 64.404 62.300 0.215 0.000 1.122 99 V CB -0.133 31.975 31.823 0.475 0.000 0.708 99 V HN 0.366 nan 8.190 nan 0.000 0.490 100 S N -0.806 114.994 115.700 0.167 0.000 2.556 100 S HA 0.013 4.483 4.470 -0.001 0.000 0.216 100 S C 1.316 175.974 174.600 0.097 0.000 0.970 100 S CA 0.491 58.777 58.200 0.143 0.000 0.912 100 S CB 0.015 63.319 63.200 0.173 0.000 0.790 100 S HN 0.689 nan 8.310 nan 0.000 0.504 101 D N 1.151 121.600 120.400 0.083 0.000 2.371 101 D HA 0.114 4.754 4.640 -0.001 0.000 0.221 101 D C 1.423 177.746 176.300 0.039 0.000 0.986 101 D CA 1.021 55.074 54.000 0.089 0.000 0.899 101 D CB -0.099 40.805 40.800 0.174 0.000 0.902 101 D HN 0.462 nan 8.370 nan 0.000 0.530 102 G N 0.090 108.910 108.800 0.033 0.000 2.260 102 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.179 102 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.179 102 G C 0.715 175.624 174.900 0.015 0.000 1.002 102 G CA 0.084 45.196 45.100 0.019 0.000 0.677 102 G HN 0.405 nan 8.290 nan 0.000 0.486 103 N N 0.145 118.847 118.700 0.005 0.000 2.194 103 N HA 0.388 5.128 4.740 -0.001 0.000 0.231 103 N C 1.479 176.992 175.510 0.005 0.000 1.247 103 N CA 0.894 53.945 53.050 0.003 0.000 0.884 103 N CB 0.625 39.095 38.487 -0.027 0.000 1.146 103 N HN 1.049 nan 8.380 nan 0.000 0.516 104 G N 1.857 110.677 108.800 0.032 0.000 2.594 104 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.297 104 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.297 104 G C 0.575 175.340 174.900 -0.224 0.000 1.273 104 G CA 0.372 45.494 45.100 0.037 0.000 0.974 104 G HN 0.262 nan 8.290 nan 0.000 0.552 105 M N 1.491 120.681 119.600 -0.683 0.000 2.618 105 M HA 0.067 4.546 4.480 -0.001 0.000 0.240 105 M C 1.838 177.885 176.300 -0.422 0.000 1.123 105 M CA 0.289 55.045 55.300 -0.907 0.000 1.060 105 M CB -0.264 30.927 32.600 -2.349 0.000 1.535 105 M HN 0.445 nan 8.290 nan 0.000 0.507 106 N N 1.067 119.682 118.700 -0.142 0.000 2.573 106 N HA -0.040 4.700 4.740 -0.001 0.000 0.187 106 N C 1.497 177.028 175.510 0.035 0.000 1.107 106 N CA 0.731 53.868 53.050 0.144 0.000 0.918 106 N CB 0.099 38.677 38.487 0.151 0.000 0.966 106 N HN 0.346 nan 8.380 nan 0.000 0.448 107 A N -0.206 122.528 122.820 -0.142 0.000 2.119 107 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 107 A C 0.578 177.897 177.584 -0.442 0.000 1.153 107 A CA 0.306 52.120 52.037 -0.372 0.000 0.692 107 A CB -0.082 18.483 19.000 -0.725 0.000 0.799 107 A HN 0.258 nan 8.150 nan 0.000 0.458 108 W N 0.307 121.577 121.300 -0.049 0.000 2.283 108 W HA 0.379 5.039 4.660 -0.001 0.000 0.317 108 W C 0.624 177.210 176.519 0.112 0.000 1.042 108 W CA -0.929 56.425 57.345 0.015 0.000 1.348 108 W CB 1.100 30.539 29.460 -0.034 0.000 1.216 108 W HN -0.030 nan 8.180 nan 0.000 0.404 109 V N 3.868 123.907 119.914 0.207 0.000 2.282 109 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 109 V C 2.359 178.547 176.094 0.157 0.000 1.057 109 V CA 2.838 65.230 62.300 0.153 0.000 1.032 109 V CB -1.091 30.786 31.823 0.089 0.000 0.645 109 V HN 0.692 nan 8.190 nan 0.000 0.447 110 A N -1.246 121.681 122.820 0.179 0.000 1.978 110 A HA -0.299 4.021 4.320 -0.001 0.000 0.220 110 A C 1.939 179.589 177.584 0.110 0.000 1.170 110 A CA 2.083 54.194 52.037 0.124 0.000 0.636 110 A CB -0.892 18.212 19.000 0.174 0.000 0.810 110 A HN 0.778 nan 8.150 nan 0.000 0.448 111 W N 0.657 121.982 121.300 0.041 0.000 2.379 111 W HA -0.124 4.536 4.660 -0.000 0.000 0.307 111 W C 2.335 178.836 176.519 -0.030 0.000 1.200 111 W CA 1.770 59.104 57.345 -0.018 0.000 1.297 111 W CB -0.127 29.313 29.460 -0.034 0.000 1.140 111 W HN 0.229 nan 8.180 nan 0.000 0.507 112 R N -0.029 120.548 120.500 0.128 0.000 2.096 112 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 112 R C 1.747 177.923 176.300 -0.206 0.000 1.127 112 R CA 1.848 57.907 56.100 -0.068 0.000 0.968 112 R CB -0.832 29.538 30.300 0.118 0.000 0.861 112 R HN 0.446 nan 8.270 nan 0.000 0.440 113 N N -0.354 118.254 118.700 -0.154 0.000 2.368 113 N HA 0.006 4.746 4.740 -0.001 0.000 0.176 113 N C 1.486 176.824 175.510 -0.288 0.000 1.021 113 N CA 0.301 53.241 53.050 -0.184 0.000 0.888 113 N CB 0.282 38.691 38.487 -0.129 0.000 0.995 113 N HN 0.022 nan 8.380 nan 0.000 0.437 114 R N -0.605 119.665 120.500 -0.384 0.000 2.394 114 R HA 0.289 4.629 4.340 -0.001 0.000 0.220 114 R C 0.992 177.047 176.300 -0.408 0.000 0.887 114 R CA 0.287 56.062 56.100 -0.543 0.000 1.034 114 R CB 0.113 29.729 30.300 -1.140 0.000 1.179 114 R HN 0.271 nan 8.270 nan 0.000 0.561 115 c N 0.423 118.737 118.600 -0.476 0.000 2.478 115 c HA 0.230 4.800 4.570 -0.001 0.000 0.397 115 c C 1.229 174.933 174.090 -0.644 0.000 1.360 115 c CA -0.536 55.508 56.329 -0.476 0.000 2.191 115 c CB 0.149 42.315 42.510 -0.573 0.000 2.654 115 c HN 0.241 nan 8.230 nan 0.000 0.548 116 K N 1.309 121.025 120.400 -1.141 0.000 2.511 116 K HA 0.301 4.620 4.320 -0.001 0.000 0.280 116 K C 1.132 177.503 176.600 -0.382 0.000 1.008 116 K CA 1.362 57.092 56.287 -0.929 0.000 1.050 116 K CB -0.191 31.716 32.500 -0.988 0.000 0.889 116 K HN 0.675 nan 8.250 nan 0.000 0.484 117 G N 2.055 110.735 108.800 -0.200 0.000 2.162 117 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 117 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 117 G C 0.233 175.094 174.900 -0.064 0.000 0.976 117 G CA 0.578 45.620 45.100 -0.097 0.000 0.655 117 G HN 0.784 nan 8.290 nan 0.000 0.533 118 T N -0.785 113.733 114.554 -0.059 0.000 2.938 118 T HA 0.508 4.857 4.350 -0.001 0.000 0.285 118 T C -0.442 174.287 174.700 0.048 0.000 1.028 118 T CA 0.306 62.405 62.100 -0.002 0.000 1.005 118 T CB 1.480 70.360 68.868 0.020 0.000 1.157 118 T HN 0.135 nan 8.240 nan 0.000 0.550 119 D N 1.803 122.240 120.400 0.062 0.000 2.558 119 D HA 0.145 4.784 4.640 -0.001 0.000 0.221 119 D C 1.645 178.026 176.300 0.135 0.000 1.143 119 D CA -0.380 53.665 54.000 0.075 0.000 1.010 119 D CB -0.329 40.494 40.800 0.038 0.000 1.068 119 D HN 0.344 nan 8.370 nan 0.000 0.511 120 V N 1.379 121.415 119.914 0.203 0.000 2.982 120 V HA -0.228 3.892 4.120 -0.001 0.000 0.265 120 V C 1.996 178.283 176.094 0.321 0.000 1.122 120 V CA 1.429 63.944 62.300 0.359 0.000 1.143 120 V CB -0.924 31.084 31.823 0.309 0.000 0.726 120 V HN 0.369 nan 8.190 nan 0.000 0.507 121 Q N 1.574 121.484 119.800 0.184 0.000 2.291 121 Q HA -0.010 4.329 4.340 -0.001 0.000 0.206 121 Q C 2.105 178.163 176.000 0.096 0.000 0.976 121 Q CA 1.818 57.704 55.803 0.139 0.000 0.875 121 Q CB -0.676 28.115 28.738 0.089 0.000 0.927 121 Q HN 0.737 nan 8.270 nan 0.000 0.450 122 A N -0.730 122.110 122.820 0.033 0.000 2.019 122 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 122 A C 1.517 178.985 177.584 -0.193 0.000 1.164 122 A CA 1.158 53.122 52.037 -0.121 0.000 0.644 122 A CB -1.058 17.799 19.000 -0.238 0.000 0.805 122 A HN 0.666 nan 8.150 nan 0.000 0.449 123 W N 0.249 121.596 121.300 0.078 0.000 2.525 123 W HA 0.040 4.700 4.660 -0.000 0.000 0.259 123 W C 1.575 178.137 176.519 0.072 0.000 1.253 123 W CA 0.957 58.356 57.345 0.090 0.000 1.262 123 W CB -0.147 29.383 29.460 0.116 0.000 1.122 123 W HN 0.505 nan 8.180 nan 0.000 0.607 124 I N -1.888 118.802 120.570 0.200 0.000 3.974 124 I HA 0.324 4.493 4.170 -0.001 0.000 0.334 124 I C 0.990 177.147 176.117 0.067 0.000 1.437 124 I CA -0.635 60.745 61.300 0.134 0.000 1.113 124 I CB -0.415 37.664 38.000 0.132 0.000 1.063 124 I HN -0.293 nan 8.210 nan 0.000 0.400 125 R N 2.266 122.784 120.500 0.029 0.000 2.522 125 R HA 0.264 4.604 4.340 -0.001 0.000 0.284 125 R C 1.244 177.545 176.300 0.000 0.000 1.032 125 R CA 1.456 57.555 56.100 -0.002 0.000 1.049 125 R CB 0.336 30.610 30.300 -0.044 0.000 0.956 125 R HN 0.584 nan 8.270 nan 0.000 0.422 126 G N 2.436 111.238 108.800 0.004 0.000 2.179 126 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 126 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 126 G C 0.817 175.724 174.900 0.012 0.000 0.977 126 G CA 0.276 45.378 45.100 0.004 0.000 0.641 126 G HN 0.691 nan 8.290 nan 0.000 0.533 127 c N 0.478 119.091 118.600 0.021 0.000 2.485 127 c HA 0.276 4.846 4.570 -0.001 0.000 0.278 127 c C 1.726 175.828 174.090 0.020 0.000 1.356 127 c CA 0.516 56.859 56.329 0.023 0.000 1.747 127 c CB -0.680 41.850 42.510 0.034 0.000 2.001 127 c HN 0.679 nan 8.230 nan 0.000 0.501 128 R N 0.602 121.115 120.500 0.021 0.000 3.038 128 R HA -0.182 4.157 4.340 -0.001 0.000 0.242 128 R C -0.424 175.887 176.300 0.018 0.000 0.866 128 R CA 0.165 56.276 56.100 0.019 0.000 0.601 128 R CB -1.909 28.399 30.300 0.013 0.000 1.107 128 R HN 0.589 nan 8.270 nan 0.000 0.492 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502