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 3lzt_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 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.164 0.000 1.064 2 V N 4.616 124.524 119.914 -0.011 0.000 2.350 2 V HA 0.439 4.551 4.120 -0.013 0.000 0.285 2 V C -0.366 175.763 176.094 0.058 0.000 1.014 2 V CA -0.647 61.711 62.300 0.098 0.000 0.831 2 V CB 0.520 32.400 31.823 0.095 0.000 1.000 2 V HN 0.575 nan 8.190 nan 0.000 0.433 3 F N 2.459 122.422 119.950 0.021 0.000 2.444 3 F HA 0.545 5.073 4.527 0.002 0.000 0.331 3 F C 1.360 177.071 175.800 -0.149 0.000 1.167 3 F CA 0.690 58.626 58.000 -0.107 0.000 1.262 3 F CB 0.725 39.580 39.000 -0.242 0.000 1.196 3 F HN 0.547 nan 8.300 nan 0.000 0.583 4 G N 1.123 109.930 108.800 0.011 0.000 2.476 4 G HA2 0.311 4.263 3.960 -0.013 0.000 0.286 4 G HA3 0.311 4.263 3.960 -0.013 0.000 0.286 4 G C 0.740 175.455 174.900 -0.307 0.000 1.177 4 G CA -0.707 44.357 45.100 -0.060 0.000 0.870 4 G HN 0.798 nan 8.290 nan 0.000 0.528 5 R N -0.495 119.857 120.500 -0.247 0.000 2.083 5 R HA -0.113 4.219 4.340 -0.013 0.000 0.237 5 R C 1.998 178.230 176.300 -0.112 0.000 1.137 5 R CA 1.888 57.837 56.100 -0.252 0.000 0.951 5 R CB -1.077 29.401 30.300 0.298 0.000 0.851 5 R HN 0.404 nan 8.270 nan 0.000 0.434 6 c N 1.050 119.641 118.600 -0.015 0.000 2.457 6 c HA 0.060 4.622 4.570 -0.013 0.000 0.278 6 c C 2.353 176.446 174.090 0.004 0.000 1.309 6 c CA 0.649 56.985 56.329 0.011 0.000 1.735 6 c CB -0.517 42.009 42.510 0.027 0.000 1.992 6 c HN 0.551 nan 8.230 nan 0.000 0.493 7 E N 0.983 121.195 120.200 0.019 0.000 2.077 7 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 7 E C 1.913 178.582 176.600 0.115 0.000 0.989 7 E CA 0.769 57.227 56.400 0.096 0.000 0.800 7 E CB -0.419 29.358 29.700 0.129 0.000 0.746 7 E HN 0.471 nan 8.360 nan 0.000 0.452 8 L N 0.464 121.671 121.223 -0.026 0.000 2.056 8 L HA -0.059 4.273 4.340 -0.013 0.000 0.207 8 L C 2.065 178.799 176.870 -0.227 0.000 1.078 8 L CA 1.955 56.581 54.840 -0.356 0.000 0.749 8 L CB -0.872 40.798 42.059 -0.648 0.000 0.901 8 L HN 0.121 nan 8.230 nan 0.000 0.433 9 A N -0.383 122.364 122.820 -0.122 0.000 1.892 9 A HA -0.206 4.106 4.320 -0.013 0.000 0.218 9 A C 2.458 180.026 177.584 -0.026 0.000 1.188 9 A CA 2.193 54.207 52.037 -0.039 0.000 0.631 9 A CB -1.271 17.743 19.000 0.024 0.000 0.822 9 A HN 0.579 nan 8.150 nan 0.000 0.447 10 A N -0.369 122.446 122.820 -0.009 0.000 1.902 10 A HA 0.177 4.489 4.320 -0.013 0.000 0.217 10 A C 2.523 180.112 177.584 0.009 0.000 1.181 10 A CA 2.140 54.182 52.037 0.008 0.000 0.623 10 A CB -1.038 17.977 19.000 0.024 0.000 0.818 10 A HN 1.101 nan 8.150 nan 0.000 0.443 11 A N -0.546 122.281 122.820 0.011 0.000 1.902 11 A HA -0.130 4.182 4.320 -0.013 0.000 0.217 11 A C 2.266 179.871 177.584 0.034 0.000 1.181 11 A CA 1.840 53.907 52.037 0.049 0.000 0.623 11 A CB -0.550 18.467 19.000 0.028 0.000 0.818 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 M N -0.931 118.609 119.600 -0.100 0.000 2.159 12 M HA -0.154 4.318 4.480 -0.013 0.000 0.263 12 M C 2.272 178.515 176.300 -0.096 0.000 1.063 12 M CA 1.981 57.190 55.300 -0.152 0.000 1.110 12 M CB -0.265 32.214 32.600 -0.203 0.000 1.374 12 M HN 0.492 nan 8.290 nan 0.000 0.411 13 K N 0.495 120.866 120.400 -0.049 0.000 2.057 13 K HA -0.130 4.182 4.320 -0.013 0.000 0.206 13 K C 1.988 178.564 176.600 -0.039 0.000 1.050 13 K CA 1.250 57.518 56.287 -0.032 0.000 0.935 13 K CB 0.041 32.539 32.500 -0.004 0.000 0.715 13 K HN 0.237 nan 8.250 nan 0.000 0.439 14 R N -0.547 119.932 120.500 -0.035 0.000 2.127 14 R HA -0.132 4.200 4.340 -0.013 0.000 0.238 14 R C 1.431 177.615 176.300 -0.194 0.000 1.134 14 R CA 1.557 57.596 56.100 -0.101 0.000 0.975 14 R CB -0.310 29.924 30.300 -0.110 0.000 0.865 14 R HN 0.397 nan 8.270 nan 0.000 0.447 15 H N -1.193 117.800 119.070 -0.128 0.000 2.536 15 H HA 0.170 4.717 4.556 -0.015 0.000 0.276 15 H C 0.921 176.124 175.328 -0.208 0.000 1.019 15 H CA 0.618 56.566 56.048 -0.167 0.000 1.159 15 H CB 0.600 30.240 29.762 -0.203 0.000 1.373 15 H HN 0.455 nan 8.280 nan 0.000 0.584 16 G N 0.434 109.179 108.800 -0.091 0.000 2.137 16 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.237 16 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.237 16 G C 0.892 175.710 174.900 -0.138 0.000 1.002 16 G CA 0.364 45.413 45.100 -0.085 0.000 0.702 16 G HN 0.447 nan 8.290 nan 0.000 0.515 17 L N 0.726 121.795 121.223 -0.257 0.000 2.492 17 L HA 0.152 4.484 4.340 -0.013 0.000 0.223 17 L C 1.009 177.848 176.870 -0.052 0.000 1.132 17 L CA 0.569 55.156 54.840 -0.421 0.000 0.850 17 L CB -0.217 41.266 42.059 -0.960 0.000 0.966 17 L HN 0.456 nan 8.230 nan 0.000 0.454 18 D N 0.070 120.497 120.400 0.046 0.000 2.342 18 D HA -0.032 4.600 4.640 -0.013 0.000 0.260 18 D C 0.473 176.888 176.300 0.191 0.000 1.278 18 D CA 0.033 54.124 54.000 0.152 0.000 0.910 18 D CB 0.599 41.456 40.800 0.096 0.000 1.079 18 D HN 0.086 nan 8.370 nan 0.000 0.496 19 N N 1.440 120.306 118.700 0.277 0.000 2.925 19 N HA -0.259 4.474 4.740 -0.013 0.000 0.244 19 N C -1.102 174.556 175.510 0.247 0.000 1.000 19 N CA 0.215 53.401 53.050 0.227 0.000 0.895 19 N CB -2.259 36.304 38.487 0.127 0.000 1.119 19 N HN 0.595 nan 8.380 nan 0.000 0.569 20 Y N 2.773 123.210 120.300 0.228 0.000 2.745 20 Y HA 0.155 4.698 4.550 -0.012 0.000 0.335 20 Y C 0.857 176.944 175.900 0.313 0.000 1.212 20 Y CA 0.583 58.800 58.100 0.196 0.000 1.535 20 Y CB 0.321 38.827 38.460 0.076 0.000 1.220 20 Y HN 0.170 nan 8.280 nan 0.000 0.531 21 R N 4.105 124.405 120.500 -0.333 0.000 3.516 21 R HA -0.210 4.122 4.340 -0.013 0.000 0.271 21 R C 0.968 177.223 176.300 -0.075 0.000 1.098 21 R CA 0.992 56.972 56.100 -0.200 0.000 0.732 21 R CB -2.280 27.890 30.300 -0.217 0.000 1.152 21 R HN 1.487 nan 8.270 nan 0.000 0.455 22 G N -1.728 107.018 108.800 -0.089 0.000 2.157 22 G HA2 -0.356 3.596 3.960 -0.013 0.000 0.248 22 G HA3 -0.356 3.596 3.960 -0.013 0.000 0.248 22 G C -0.379 174.306 174.900 -0.358 0.000 0.979 22 G CA 0.325 45.288 45.100 -0.229 0.000 0.650 22 G HN 0.355 nan 8.290 nan 0.000 0.529 23 Y N 2.234 122.606 120.300 0.119 0.000 2.402 23 Y HA 0.555 5.097 4.550 -0.013 0.000 0.332 23 Y C 1.083 177.112 175.900 0.216 0.000 0.960 23 Y CA -0.510 57.626 58.100 0.061 0.000 1.228 23 Y CB 1.125 39.473 38.460 -0.187 0.000 1.120 23 Y HN 0.394 nan 8.280 nan 0.000 0.491 24 S N 1.967 117.811 115.700 0.240 0.000 2.569 24 S HA -0.033 4.429 4.470 -0.013 0.000 0.274 24 S C 1.231 176.026 174.600 0.326 0.000 1.353 24 S CA -0.667 57.678 58.200 0.242 0.000 1.023 24 S CB 0.759 64.066 63.200 0.178 0.000 0.876 24 S HN 0.753 nan 8.310 nan 0.000 0.540 25 L N 2.861 124.274 121.223 0.317 0.000 2.043 25 L HA 0.057 4.389 4.340 -0.013 0.000 0.212 25 L C 2.441 179.497 176.870 0.311 0.000 1.075 25 L CA 2.489 57.541 54.840 0.353 0.000 0.752 25 L CB -1.492 40.690 42.059 0.205 0.000 0.891 25 L HN 1.004 nan 8.230 nan 0.000 0.432 26 G N -1.011 107.940 108.800 0.251 0.000 2.448 26 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.219 26 G HA3 -0.293 3.659 3.960 -0.013 0.000 0.219 26 G C 1.469 176.504 174.900 0.225 0.000 1.127 26 G CA 0.749 46.014 45.100 0.276 0.000 0.766 26 G HN 0.483 nan 8.290 nan 0.000 0.552 27 N N 0.315 119.106 118.700 0.152 0.000 2.104 27 N HA -0.133 4.599 4.740 -0.013 0.000 0.190 27 N C 1.964 177.371 175.510 -0.171 0.000 1.024 27 N CA 1.354 54.433 53.050 0.049 0.000 0.853 27 N CB -0.294 38.111 38.487 -0.137 0.000 1.008 27 N HN 0.610 nan 8.380 nan 0.000 0.424 28 W N 1.082 122.341 121.300 -0.069 0.000 2.418 28 W HA -0.010 4.642 4.660 -0.013 0.000 0.292 28 W C 2.373 178.776 176.519 -0.195 0.000 1.213 28 W CA -0.011 57.194 57.345 -0.234 0.000 1.283 28 W CB -0.748 28.571 29.460 -0.235 0.000 1.119 28 W HN -0.197 nan 8.180 nan 0.000 0.542 29 V N -0.270 119.708 119.914 0.107 0.000 2.307 29 V HA -0.340 3.772 4.120 -0.013 0.000 0.245 29 V C 2.214 178.203 176.094 -0.174 0.000 1.045 29 V CA 1.752 64.076 62.300 0.040 0.000 1.024 29 V CB -1.304 30.601 31.823 0.137 0.000 0.651 29 V HN 0.427 nan 8.190 nan 0.000 0.449 30 c N 0.477 118.874 118.600 -0.339 0.000 2.413 30 c HA -0.152 4.410 4.570 -0.013 0.000 0.276 30 c C 3.108 177.025 174.090 -0.288 0.000 1.236 30 c CA 0.992 56.925 56.329 -0.660 0.000 1.735 30 c CB -1.243 41.087 42.510 -0.300 0.000 2.031 30 c HN 0.590 nan 8.230 nan 0.000 0.474 31 A N 0.333 123.087 122.820 -0.109 0.000 1.883 31 A HA 0.053 4.365 4.320 -0.013 0.000 0.217 31 A C 2.486 179.974 177.584 -0.160 0.000 1.186 31 A CA 2.415 54.399 52.037 -0.088 0.000 0.624 31 A CB -1.229 17.590 19.000 -0.301 0.000 0.822 31 A HN 0.875 nan 8.150 nan 0.000 0.444 32 A N -0.121 122.596 122.820 -0.172 0.000 1.902 32 A HA -0.154 4.158 4.320 -0.013 0.000 0.217 32 A C 2.054 179.457 177.584 -0.302 0.000 1.181 32 A CA 2.415 54.388 52.037 -0.107 0.000 0.623 32 A CB -0.430 18.599 19.000 0.049 0.000 0.818 32 A HN 0.497 nan 8.150 nan 0.000 0.443 33 K N -0.500 119.506 120.400 -0.657 0.000 2.009 33 K HA -0.132 4.180 4.320 -0.013 0.000 0.210 33 K C 1.265 177.239 176.600 -1.044 0.000 1.049 33 K CA 2.077 57.495 56.287 -1.449 0.000 0.929 33 K CB -0.641 30.711 32.500 -1.915 0.000 0.714 33 K HN 0.389 nan 8.250 nan 0.000 0.440 34 F N 0.844 120.562 119.950 -0.388 0.000 2.569 34 F HA 0.164 4.685 4.527 -0.010 0.000 0.295 34 F C 2.118 177.837 175.800 -0.135 0.000 1.115 34 F CA 0.400 58.264 58.000 -0.226 0.000 1.450 34 F CB 0.004 38.901 39.000 -0.172 0.000 1.107 34 F HN 0.042 nan 8.300 nan 0.000 0.563 35 E N 0.001 120.202 120.200 0.001 0.000 2.046 35 E HA -0.104 4.239 4.350 -0.013 0.000 0.190 35 E C 1.965 178.562 176.600 -0.006 0.000 0.982 35 E CA 1.770 58.194 56.400 0.040 0.000 0.800 35 E CB -0.324 29.421 29.700 0.075 0.000 0.756 35 E HN 0.397 nan 8.360 nan 0.000 0.449 36 S N -1.050 114.606 115.700 -0.072 0.000 2.787 36 S HA 0.104 4.566 4.470 -0.013 0.000 0.255 36 S C 0.411 174.954 174.600 -0.096 0.000 1.051 36 S CA 0.159 58.332 58.200 -0.044 0.000 1.124 36 S CB 0.208 63.417 63.200 0.015 0.000 1.104 36 S HN 0.077 nan 8.310 nan 0.000 0.623 37 N N 1.240 119.780 118.700 -0.266 0.000 2.721 37 N HA -0.222 4.510 4.740 -0.013 0.000 0.249 37 N C -0.467 174.933 175.510 -0.184 0.000 1.072 37 N CA 0.898 53.721 53.050 -0.378 0.000 0.710 37 N CB -2.274 36.092 38.487 -0.203 0.000 0.993 37 N HN 0.562 nan 8.380 nan 0.000 0.547 38 F N -3.857 116.050 119.950 -0.072 0.000 2.953 38 F HA -0.270 4.249 4.527 -0.013 0.000 0.292 38 F C 0.819 176.672 175.800 0.087 0.000 0.747 38 F CA 0.643 58.643 58.000 0.001 0.000 1.222 38 F CB -2.032 36.996 39.000 0.047 0.000 1.457 38 F HN 0.406 nan 8.300 nan 0.000 0.383 39 N N 1.051 119.869 118.700 0.197 0.000 2.426 39 N HA 0.227 4.959 4.740 -0.013 0.000 0.257 39 N C 1.263 176.859 175.510 0.144 0.000 1.002 39 N CA 0.756 53.899 53.050 0.154 0.000 0.942 39 N CB 1.282 39.821 38.487 0.087 0.000 1.112 39 N HN 0.247 nan 8.380 nan 0.000 0.499 40 T N 0.776 115.433 114.554 0.172 0.000 2.977 40 T HA -0.109 4.233 4.350 -0.013 0.000 0.271 40 T C 1.010 175.778 174.700 0.113 0.000 1.105 40 T CA 1.195 63.385 62.100 0.150 0.000 1.116 40 T CB 0.006 68.980 68.868 0.177 0.000 0.878 40 T HN 0.567 nan 8.240 nan 0.000 0.509 41 Q N 0.620 120.478 119.800 0.096 0.000 2.319 41 Q HA 0.486 4.818 4.340 -0.013 0.000 0.202 41 Q C 0.744 176.791 176.000 0.078 0.000 0.896 41 Q CA -0.294 55.561 55.803 0.087 0.000 0.942 41 Q CB 0.347 29.125 28.738 0.065 0.000 1.083 41 Q HN 0.682 nan 8.270 nan 0.000 0.510 42 A N 1.846 124.708 122.820 0.071 0.000 2.540 42 A HA 0.230 4.542 4.320 -0.013 0.000 0.239 42 A C 0.460 178.060 177.584 0.027 0.000 1.061 42 A CA 0.407 52.469 52.037 0.042 0.000 0.758 42 A CB 0.079 19.102 19.000 0.037 0.000 0.991 42 A HN 0.234 nan 8.150 nan 0.000 0.502 43 T N -0.190 114.352 114.554 -0.020 0.000 2.900 43 T HA 0.629 4.971 4.350 -0.013 0.000 0.295 43 T C -0.839 173.795 174.700 -0.111 0.000 1.044 43 T CA -0.870 61.163 62.100 -0.111 0.000 0.995 43 T CB 1.571 70.359 68.868 -0.134 0.000 1.072 43 T HN 0.682 nan 8.240 nan 0.000 0.473 44 N N 0.754 119.351 118.700 -0.173 0.000 2.533 44 N HA 0.322 5.054 4.740 -0.013 0.000 0.289 44 N C -1.177 174.242 175.510 -0.152 0.000 1.103 44 N CA -0.613 52.366 53.050 -0.118 0.000 0.877 44 N CB 1.368 39.812 38.487 -0.073 0.000 1.419 44 N HN 0.566 nan 8.380 nan 0.000 0.517 45 R N 2.500 122.931 120.500 -0.115 0.000 2.202 45 R HA 0.383 4.715 4.340 -0.013 0.000 0.334 45 R C -0.369 175.895 176.300 -0.061 0.000 1.036 45 R CA -0.716 55.324 56.100 -0.100 0.000 0.878 45 R CB 0.497 30.754 30.300 -0.071 0.000 1.067 45 R HN 0.542 nan 8.270 nan 0.000 0.457 46 N N 0.719 119.386 118.700 -0.054 0.000 2.476 46 N HA 0.111 4.843 4.740 -0.013 0.000 0.275 46 N C 0.645 176.141 175.510 -0.023 0.000 1.190 46 N CA -0.244 52.784 53.050 -0.037 0.000 0.977 46 N CB 1.255 39.720 38.487 -0.037 0.000 1.200 46 N HN 0.352 nan 8.380 nan 0.000 0.515 47 T N -0.367 114.176 114.554 -0.019 0.000 3.085 47 T HA -0.094 4.248 4.350 -0.013 0.000 0.263 47 T C 0.832 175.526 174.700 -0.009 0.000 1.127 47 T CA 0.656 62.749 62.100 -0.012 0.000 1.103 47 T CB -0.190 68.671 68.868 -0.012 0.000 0.921 47 T HN 0.587 nan 8.240 nan 0.000 0.510 48 D N 0.682 121.076 120.400 -0.011 0.000 2.349 48 D HA 0.152 4.785 4.640 -0.013 0.000 0.224 48 D C 1.572 177.873 176.300 0.001 0.000 1.029 48 D CA 0.688 54.684 54.000 -0.006 0.000 0.879 48 D CB -0.614 40.178 40.800 -0.013 0.000 0.906 48 D HN 0.393 nan 8.370 nan 0.000 0.528 49 G N -0.050 108.752 108.800 0.002 0.000 2.175 49 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.244 49 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.244 49 G C 0.392 175.307 174.900 0.024 0.000 0.982 49 G CA 0.491 45.599 45.100 0.013 0.000 0.641 49 G HN 0.867 nan 8.290 nan 0.000 0.527 50 S N -0.642 115.067 115.700 0.015 0.000 2.693 50 S HA 0.849 5.311 4.470 -0.013 0.000 0.276 50 S C -0.153 174.447 174.600 -0.000 0.000 1.192 50 S CA 0.561 58.779 58.200 0.031 0.000 0.994 50 S CB 2.486 65.697 63.200 0.019 0.000 1.012 50 S HN 0.725 nan 8.310 nan 0.000 0.550 51 T N 1.446 116.003 114.554 0.004 0.000 2.933 51 T HA 0.469 4.811 4.350 -0.013 0.000 0.305 51 T C -1.885 172.687 174.700 -0.213 0.000 1.092 51 T CA -0.764 61.226 62.100 -0.183 0.000 1.008 51 T CB 1.494 70.142 68.868 -0.367 0.000 1.102 51 T HN 0.662 nan 8.240 nan 0.000 0.469 52 D N 1.745 121.977 120.400 -0.281 0.000 2.233 52 D HA 0.408 5.041 4.640 -0.013 0.000 0.240 52 D C -0.952 175.201 176.300 -0.246 0.000 1.074 52 D CA -0.059 53.865 54.000 -0.126 0.000 0.838 52 D CB 1.172 41.945 40.800 -0.045 0.000 1.124 52 D HN 0.421 nan 8.370 nan 0.000 0.475 53 Y N 0.421 120.764 120.300 0.072 0.000 2.409 53 Y HA 0.508 5.049 4.550 -0.015 0.000 0.343 53 Y C 1.160 177.102 175.900 0.071 0.000 0.973 53 Y CA -0.324 57.815 58.100 0.066 0.000 1.064 53 Y CB 2.198 40.697 38.460 0.065 0.000 1.207 53 Y HN 0.657 nan 8.280 nan 0.000 0.452 54 G N 1.935 110.860 108.800 0.209 0.000 2.681 54 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.220 54 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.220 54 G C 0.570 175.536 174.900 0.110 0.000 1.353 54 G CA -0.080 45.110 45.100 0.151 0.000 0.872 54 G HN 0.858 nan 8.290 nan 0.000 0.557 55 I N -0.218 120.401 120.570 0.083 0.000 2.454 55 I HA 0.026 4.188 4.170 -0.013 0.000 0.254 55 I C 1.998 178.137 176.117 0.036 0.000 1.156 55 I CA 1.463 62.797 61.300 0.057 0.000 1.433 55 I CB -0.139 37.873 38.000 0.019 0.000 1.082 55 I HN 0.375 nan 8.210 nan 0.000 0.432 56 L N 0.340 121.604 121.223 0.068 0.000 2.728 56 L HA 0.184 4.516 4.340 -0.013 0.000 0.238 56 L C 0.135 177.189 176.870 0.307 0.000 1.143 56 L CA -0.123 54.788 54.840 0.118 0.000 0.937 56 L CB 0.203 42.305 42.059 0.072 0.000 1.225 56 L HN 0.192 nan 8.230 nan 0.000 0.507 57 Q N 0.989 120.915 119.800 0.210 0.000 2.452 57 Q HA -0.183 4.149 4.340 -0.013 0.000 0.318 57 Q C -0.227 175.896 176.000 0.205 0.000 1.386 57 Q CA 0.973 56.886 55.803 0.184 0.000 0.872 57 Q CB -1.704 27.122 28.738 0.147 0.000 1.151 57 Q HN 0.496 nan 8.270 nan 0.000 0.417 58 I N 0.969 121.677 120.570 0.231 0.000 2.474 58 I HA 0.117 4.279 4.170 -0.013 0.000 0.287 58 I C 1.212 177.481 176.117 0.254 0.000 1.048 58 I CA -0.090 61.321 61.300 0.185 0.000 1.383 58 I CB 0.756 38.860 38.000 0.173 0.000 1.412 58 I HN 0.152 nan 8.210 nan 0.000 0.531 59 N N 3.338 122.192 118.700 0.256 0.000 2.509 59 N HA 0.066 4.798 4.740 -0.013 0.000 0.287 59 N C 0.784 176.473 175.510 0.299 0.000 1.121 59 N CA -0.199 52.993 53.050 0.236 0.000 0.977 59 N CB 1.466 40.022 38.487 0.114 0.000 1.167 59 N HN 0.681 nan 8.380 nan 0.000 0.476 60 S N 2.735 118.591 115.700 0.259 0.000 2.603 60 S HA 0.004 4.466 4.470 -0.013 0.000 0.220 60 S C 1.620 176.299 174.600 0.132 0.000 0.967 60 S CA 0.021 58.359 58.200 0.231 0.000 0.920 60 S CB 0.133 63.517 63.200 0.307 0.000 0.773 60 S HN 0.634 nan 8.310 nan 0.000 0.529 61 R N 0.013 120.564 120.500 0.085 0.000 2.051 61 R HA 0.022 4.354 4.340 -0.013 0.000 0.225 61 R C 1.449 177.821 176.300 0.121 0.000 1.155 61 R CA 1.542 57.690 56.100 0.081 0.000 0.945 61 R CB -0.211 30.113 30.300 0.039 0.000 0.840 61 R HN 0.523 nan 8.270 nan 0.000 0.432 62 W N -0.950 120.110 121.300 -0.399 0.000 2.576 62 W HA 0.069 4.721 4.660 -0.014 0.000 0.275 62 W C 1.584 177.662 176.519 -0.735 0.000 1.241 62 W CA -0.099 56.773 57.345 -0.789 0.000 1.328 62 W CB -0.759 27.840 29.460 -1.436 0.000 1.092 62 W HN 0.242 nan 8.180 nan 0.000 0.586 63 W N -0.822 120.602 121.300 0.206 0.000 2.850 63 W HA 0.142 4.794 4.660 -0.013 0.000 0.260 63 W C 0.818 177.380 176.519 0.072 0.000 1.129 63 W CA 0.580 58.000 57.345 0.125 0.000 1.587 63 W CB -0.484 29.033 29.460 0.094 0.000 1.041 63 W HN -0.354 nan 8.180 nan 0.000 0.614 64 c N -0.187 118.563 118.600 0.251 0.000 2.848 64 c HA 0.668 5.230 4.570 -0.013 0.000 0.317 64 c C -0.421 173.702 174.090 0.055 0.000 1.260 64 c CA -1.297 55.101 56.329 0.116 0.000 1.656 64 c CB 0.851 43.394 42.510 0.055 0.000 2.174 64 c HN 0.205 nan 8.230 nan 0.000 0.479 65 N N 0.989 119.692 118.700 0.004 0.000 2.422 65 N HA 0.417 5.149 4.740 -0.013 0.000 0.266 65 N C 0.122 175.607 175.510 -0.041 0.000 1.007 65 N CA -0.031 53.016 53.050 -0.005 0.000 0.941 65 N CB 0.928 39.411 38.487 -0.006 0.000 1.115 65 N HN 0.867 nan 8.380 nan 0.000 0.492 66 D N 2.052 122.451 120.400 -0.003 0.000 2.469 66 D HA 0.182 4.814 4.640 -0.013 0.000 0.213 66 D C 1.068 177.387 176.300 0.030 0.000 1.135 66 D CA 0.143 54.145 54.000 0.003 0.000 0.834 66 D CB -0.392 40.454 40.800 0.078 0.000 1.009 66 D HN 0.646 nan 8.370 nan 0.000 0.507 67 G N 1.223 110.038 108.800 0.026 0.000 2.180 67 G HA2 -0.399 3.553 3.960 -0.013 0.000 0.263 67 G HA3 -0.399 3.553 3.960 -0.013 0.000 0.263 67 G C 1.033 175.952 174.900 0.032 0.000 0.989 67 G CA 0.627 45.741 45.100 0.024 0.000 0.692 67 G HN 0.493 nan 8.290 nan 0.000 0.526 68 R N -0.832 119.696 120.500 0.047 0.000 2.531 68 R HA 0.187 4.519 4.340 -0.013 0.000 0.316 68 R C -0.030 176.297 176.300 0.046 0.000 0.955 68 R CA 0.300 56.428 56.100 0.046 0.000 1.120 68 R CB 0.754 31.087 30.300 0.055 0.000 1.361 68 R HN 0.274 nan 8.270 nan 0.000 0.534 69 T N 3.434 118.018 114.554 0.051 0.000 2.767 69 T HA 0.321 4.663 4.350 -0.013 0.000 0.284 69 T C -2.505 172.217 174.700 0.036 0.000 0.973 69 T CA -1.599 60.532 62.100 0.050 0.000 0.996 69 T CB 1.934 70.845 68.868 0.071 0.000 0.927 69 T HN -0.145 nan 8.240 nan 0.000 0.456 70 P HA 0.304 nan 4.420 nan 0.000 0.269 70 P C 0.990 178.308 177.300 0.030 0.000 1.209 70 P CA 0.415 63.529 63.100 0.024 0.000 0.776 70 P CB 0.350 32.062 31.700 0.020 0.000 0.876 71 G N 1.173 109.985 108.800 0.019 0.000 2.143 71 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.248 71 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.248 71 G C 0.242 175.150 174.900 0.014 0.000 0.991 71 G CA 0.218 45.330 45.100 0.020 0.000 0.689 71 G HN 0.823 nan 8.290 nan 0.000 0.522 72 S N -0.780 114.925 115.700 0.007 0.000 2.533 72 S HA 0.535 4.997 4.470 -0.013 0.000 0.282 72 S C 1.231 175.802 174.600 -0.048 0.000 1.304 72 S CA 0.337 58.538 58.200 0.001 0.000 1.063 72 S CB 1.451 64.661 63.200 0.017 0.000 0.881 72 S HN 0.537 nan 8.310 nan 0.000 0.493 73 R N 1.530 121.979 120.500 -0.086 0.000 2.316 73 R HA 0.209 4.541 4.340 -0.013 0.000 0.201 73 R C 0.151 176.387 176.300 -0.107 0.000 0.888 73 R CA 0.157 56.163 56.100 -0.158 0.000 1.041 73 R CB -0.322 29.774 30.300 -0.340 0.000 1.115 73 R HN 0.751 nan 8.270 nan 0.000 0.559 74 N N 1.650 120.318 118.700 -0.053 0.000 2.686 74 N HA -0.181 4.551 4.740 -0.013 0.000 0.261 74 N C 0.232 175.757 175.510 0.025 0.000 1.001 74 N CA 0.232 53.287 53.050 0.008 0.000 0.764 74 N CB -0.961 37.531 38.487 0.008 0.000 0.898 74 N HN 0.307 nan 8.380 nan 0.000 0.544 75 L N -1.360 119.880 121.223 0.027 0.000 2.291 75 L HA -0.092 4.240 4.340 -0.013 0.000 0.214 75 L C 2.006 179.009 176.870 0.222 0.000 1.120 75 L CA 0.890 55.781 54.840 0.086 0.000 0.799 75 L CB -0.183 41.885 42.059 0.015 0.000 0.925 75 L HN 0.463 nan 8.230 nan 0.000 0.446 76 c N -0.343 118.426 118.600 0.282 0.000 2.562 76 c HA 0.092 4.654 4.570 -0.013 0.000 0.266 76 c C 1.389 175.544 174.090 0.108 0.000 1.382 76 c CA -0.312 56.140 56.329 0.205 0.000 1.742 76 c CB -1.522 41.112 42.510 0.206 0.000 1.812 76 c HN 0.732 nan 8.230 nan 0.000 0.559 77 N N 0.818 119.569 118.700 0.085 0.000 2.738 77 N HA -0.191 4.541 4.740 -0.013 0.000 0.249 77 N C -0.575 174.955 175.510 0.033 0.000 1.047 77 N CA 1.086 54.164 53.050 0.046 0.000 0.707 77 N CB -1.374 37.135 38.487 0.037 0.000 0.937 77 N HN 0.766 nan 8.380 nan 0.000 0.545 78 I N -3.883 116.707 120.570 0.033 0.000 2.894 78 I HA 0.722 4.884 4.170 -0.013 0.000 0.302 78 I C -2.597 173.514 176.117 -0.011 0.000 1.188 78 I CA -2.327 58.979 61.300 0.010 0.000 1.014 78 I CB 2.609 40.615 38.000 0.011 0.000 1.242 78 I HN -0.217 nan 8.210 nan 0.000 0.430 79 P HA 0.134 nan 4.420 nan 0.000 0.271 79 P C 0.475 177.696 177.300 -0.132 0.000 1.216 79 P CA -0.156 62.902 63.100 -0.071 0.000 0.776 79 P CB 1.246 32.911 31.700 -0.058 0.000 0.881 80 c N 1.318 119.769 118.600 -0.248 0.000 2.419 80 c HA -0.102 4.460 4.570 -0.013 0.000 0.281 80 c C 3.052 176.875 174.090 -0.444 0.000 1.336 80 c CA 1.493 57.515 56.329 -0.511 0.000 1.770 80 c CB -1.934 39.867 42.510 -1.182 0.000 1.929 80 c HN 0.699 nan 8.230 nan 0.000 0.509 81 S N 1.053 116.593 115.700 -0.266 0.000 2.400 81 S HA -0.166 4.296 4.470 -0.013 0.000 0.232 81 S C 2.003 176.561 174.600 -0.069 0.000 1.025 81 S CA 1.539 59.664 58.200 -0.126 0.000 0.993 81 S CB -0.255 62.902 63.200 -0.072 0.000 0.808 81 S HN 0.653 nan 8.310 nan 0.000 0.478 82 A N 0.999 123.777 122.820 -0.070 0.000 2.019 82 A HA 0.118 4.430 4.320 -0.013 0.000 0.219 82 A C 1.993 179.566 177.584 -0.019 0.000 1.164 82 A CA 1.076 53.093 52.037 -0.033 0.000 0.644 82 A CB -0.581 18.401 19.000 -0.029 0.000 0.805 82 A HN 0.605 nan 8.150 nan 0.000 0.449 83 L N -0.809 120.399 121.223 -0.026 0.000 2.610 83 L HA 0.053 4.385 4.340 -0.013 0.000 0.232 83 L C 1.298 178.209 176.870 0.068 0.000 1.149 83 L CA 0.263 55.119 54.840 0.027 0.000 0.872 83 L CB -0.185 41.913 42.059 0.064 0.000 0.992 83 L HN 0.347 nan 8.230 nan 0.000 0.447 84 L N -0.927 120.332 121.223 0.059 0.000 2.667 84 L HA 0.143 4.475 4.340 -0.013 0.000 0.232 84 L C 1.179 178.087 176.870 0.062 0.000 1.138 84 L CA -0.303 54.588 54.840 0.086 0.000 0.921 84 L CB 0.029 42.150 42.059 0.103 0.000 1.180 84 L HN 0.199 nan 8.230 nan 0.000 0.487 85 S N -0.949 114.777 115.700 0.044 0.000 2.585 85 S HA 0.056 4.518 4.470 -0.013 0.000 0.273 85 S C 1.400 176.037 174.600 0.062 0.000 1.339 85 S CA -0.078 58.146 58.200 0.039 0.000 1.028 85 S CB 1.441 64.655 63.200 0.023 0.000 0.906 85 S HN 0.312 nan 8.310 nan 0.000 0.528 86 S N 0.147 115.880 115.700 0.054 0.000 2.406 86 S HA -0.089 4.373 4.470 -0.013 0.000 0.228 86 S C 0.609 175.282 174.600 0.122 0.000 1.020 86 S CA 0.509 58.751 58.200 0.069 0.000 0.965 86 S CB -0.858 62.348 63.200 0.010 0.000 0.798 86 S HN 0.935 nan 8.310 nan 0.000 0.488 87 D N 2.236 122.686 120.400 0.085 0.000 2.345 87 D HA 0.076 4.708 4.640 -0.013 0.000 0.247 87 D C 1.112 177.430 176.300 0.030 0.000 1.108 87 D CA -0.522 53.532 54.000 0.090 0.000 0.894 87 D CB 0.992 41.837 40.800 0.075 0.000 1.203 87 D HN 0.520 nan 8.370 nan 0.000 0.430 88 I N -0.904 119.633 120.570 -0.055 0.000 3.812 88 I HA -0.006 4.156 4.170 -0.013 0.000 0.320 88 I C 1.136 177.045 176.117 -0.347 0.000 1.276 88 I CA -0.536 60.639 61.300 -0.209 0.000 1.164 88 I CB -0.197 37.603 38.000 -0.333 0.000 1.009 88 I HN 0.158 nan 8.210 nan 0.000 0.431 89 T N 2.142 116.525 114.554 -0.285 0.000 2.570 89 T HA -0.271 4.071 4.350 -0.013 0.000 0.266 89 T C 2.116 176.716 174.700 -0.167 0.000 1.071 89 T CA 2.548 64.508 62.100 -0.233 0.000 1.172 89 T CB -0.285 68.576 68.868 -0.011 0.000 0.864 89 T HN 0.657 nan 8.240 nan 0.000 0.421 90 A N 0.865 123.627 122.820 -0.097 0.000 1.930 90 A HA -0.067 4.245 4.320 -0.013 0.000 0.217 90 A C 2.635 180.171 177.584 -0.079 0.000 1.175 90 A CA 1.985 53.984 52.037 -0.064 0.000 0.627 90 A CB -0.826 18.155 19.000 -0.032 0.000 0.815 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.491 115.150 115.700 -0.098 0.000 2.368 91 S HA -0.121 4.341 4.470 -0.013 0.000 0.225 91 S C 1.900 176.404 174.600 -0.159 0.000 1.030 91 S CA 1.442 59.590 58.200 -0.087 0.000 0.999 91 S CB -0.386 62.766 63.200 -0.081 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.909 122.663 119.914 -0.268 0.000 2.358 92 V HA -0.143 3.969 4.120 -0.013 0.000 0.246 92 V C 2.091 178.005 176.094 -0.301 0.000 1.047 92 V CA 1.480 63.563 62.300 -0.361 0.000 1.035 92 V CB -0.736 30.810 31.823 -0.462 0.000 0.658 92 V HN 0.423 nan 8.190 nan 0.000 0.452 93 N N -0.541 118.039 118.700 -0.201 0.000 2.166 93 N HA -0.174 4.559 4.740 -0.013 0.000 0.186 93 N C 1.849 177.294 175.510 -0.108 0.000 1.019 93 N CA 1.734 54.698 53.050 -0.143 0.000 0.856 93 N CB -0.802 37.642 38.487 -0.071 0.000 0.993 93 N HN 0.553 nan 8.380 nan 0.000 0.426 94 c N 0.971 119.525 118.600 -0.077 0.000 2.457 94 c HA 0.185 4.747 4.570 -0.013 0.000 0.278 94 c C 2.770 176.810 174.090 -0.084 0.000 1.309 94 c CA 0.844 57.150 56.329 -0.039 0.000 1.735 94 c CB -1.189 41.328 42.510 0.011 0.000 1.992 94 c HN 0.457 nan 8.230 nan 0.000 0.493 95 A N 0.557 123.346 122.820 -0.051 0.000 1.908 95 A HA -0.207 4.106 4.320 -0.013 0.000 0.218 95 A C 2.215 179.805 177.584 0.009 0.000 1.181 95 A CA 1.936 54.031 52.037 0.097 0.000 0.627 95 A CB -0.606 18.373 19.000 -0.036 0.000 0.818 95 A HN 0.758 nan 8.150 nan 0.000 0.445 96 K N -0.630 119.637 120.400 -0.222 0.000 2.057 96 K HA -0.188 4.124 4.320 -0.013 0.000 0.207 96 K C 2.185 178.821 176.600 0.060 0.000 1.049 96 K CA 1.630 57.779 56.287 -0.230 0.000 0.931 96 K CB -0.121 32.090 32.500 -0.482 0.000 0.714 96 K HN 0.329 nan 8.250 nan 0.000 0.440 97 K N 1.737 122.141 120.400 0.006 0.000 2.057 97 K HA -0.069 4.243 4.320 -0.013 0.000 0.207 97 K C 1.731 178.334 176.600 0.006 0.000 1.049 97 K CA 1.192 57.517 56.287 0.064 0.000 0.931 97 K CB -0.296 32.258 32.500 0.090 0.000 0.714 97 K HN 0.077 nan 8.250 nan 0.000 0.440 98 I N 0.597 121.001 120.570 -0.276 0.000 2.163 98 I HA -0.297 3.865 4.170 -0.013 0.000 0.243 98 I C 2.112 178.185 176.117 -0.073 0.000 1.085 98 I CA 1.582 62.526 61.300 -0.594 0.000 1.347 98 I CB -0.406 37.011 38.000 -0.972 0.000 1.044 98 I HN 0.113 nan 8.210 nan 0.000 0.408 99 V N -3.207 116.780 119.914 0.121 0.000 2.548 99 V HA -0.112 4.000 4.120 -0.013 0.000 0.249 99 V C 2.261 178.487 176.094 0.221 0.000 1.055 99 V CA 1.703 64.144 62.300 0.235 0.000 1.065 99 V CB -0.596 31.430 31.823 0.339 0.000 0.681 99 V HN 0.261 nan 8.190 nan 0.000 0.462 100 S N 0.648 116.483 115.700 0.226 0.000 2.447 100 S HA -0.116 4.346 4.470 -0.013 0.000 0.233 100 S C 1.327 176.024 174.600 0.161 0.000 1.006 100 S CA 1.523 59.833 58.200 0.183 0.000 0.957 100 S CB -0.450 62.863 63.200 0.189 0.000 0.773 100 S HN 0.666 nan 8.310 nan 0.000 0.507 101 D N 0.252 120.771 120.400 0.199 0.000 2.325 101 D HA 0.297 4.929 4.640 -0.013 0.000 0.234 101 D C 1.297 177.724 176.300 0.213 0.000 1.122 101 D CA 0.429 54.564 54.000 0.226 0.000 0.850 101 D CB -0.006 41.011 40.800 0.362 0.000 0.921 101 D HN 0.427 nan 8.370 nan 0.000 0.513 102 G N 0.990 109.895 108.800 0.175 0.000 2.157 102 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.239 102 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.239 102 G C 1.173 176.169 174.900 0.161 0.000 0.982 102 G CA -0.004 45.186 45.100 0.150 0.000 0.650 102 G HN 0.287 nan 8.290 nan 0.000 0.527 103 N N 1.307 120.112 118.700 0.174 0.000 2.354 103 N HA 0.145 4.877 4.740 -0.013 0.000 0.179 103 N C 1.782 177.339 175.510 0.079 0.000 1.021 103 N CA 1.411 54.543 53.050 0.137 0.000 0.887 103 N CB -0.190 38.372 38.487 0.126 0.000 0.974 103 N HN 1.527 nan 8.380 nan 0.000 0.437 104 G N 1.526 110.386 108.800 0.100 0.000 2.915 104 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.291 104 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.291 104 G C 0.746 175.561 174.900 -0.141 0.000 1.445 104 G CA 0.156 45.303 45.100 0.078 0.000 0.938 104 G HN 0.209 nan 8.290 nan 0.000 0.556 105 M N 0.757 120.007 119.600 -0.583 0.000 2.630 105 M HA -0.032 4.440 4.480 -0.013 0.000 0.254 105 M C 2.134 178.258 176.300 -0.293 0.000 1.092 105 M CA 0.571 55.364 55.300 -0.845 0.000 1.087 105 M CB -0.360 30.833 32.600 -2.345 0.000 1.453 105 M HN 0.538 nan 8.290 nan 0.000 0.509 106 N N 1.265 119.957 118.700 -0.013 0.000 2.348 106 N HA -0.115 4.617 4.740 -0.013 0.000 0.185 106 N C 1.634 177.207 175.510 0.106 0.000 1.019 106 N CA 1.297 54.499 53.050 0.253 0.000 0.880 106 N CB -0.165 38.456 38.487 0.223 0.000 0.965 106 N HN 0.373 nan 8.380 nan 0.000 0.437 107 A N 0.100 122.884 122.820 -0.061 0.000 2.024 107 A HA -0.120 4.192 4.320 -0.013 0.000 0.220 107 A C 0.668 178.045 177.584 -0.345 0.000 1.164 107 A CA 0.589 52.454 52.037 -0.287 0.000 0.643 107 A CB -0.286 18.341 19.000 -0.622 0.000 0.806 107 A HN 0.287 nan 8.150 nan 0.000 0.451 108 W N -0.083 121.195 121.300 -0.038 0.000 2.342 108 W HA 0.341 4.994 4.660 -0.013 0.000 0.310 108 W C 1.149 177.721 176.519 0.088 0.000 1.128 108 W CA -0.636 56.715 57.345 0.009 0.000 1.322 108 W CB 1.100 30.554 29.460 -0.010 0.000 1.251 108 W HN 0.060 nan 8.180 nan 0.000 0.439 109 V N 4.962 124.988 119.914 0.186 0.000 2.392 109 V HA -0.305 3.807 4.120 -0.013 0.000 0.249 109 V C 1.979 178.154 176.094 0.135 0.000 1.059 109 V CA 2.973 65.348 62.300 0.125 0.000 1.051 109 V CB -0.308 31.546 31.823 0.053 0.000 0.658 109 V HN 0.605 nan 8.190 nan 0.000 0.455 110 A N -1.370 121.555 122.820 0.176 0.000 1.969 110 A HA -0.216 4.096 4.320 -0.013 0.000 0.218 110 A C 1.908 179.560 177.584 0.112 0.000 1.169 110 A CA 1.603 53.714 52.037 0.123 0.000 0.635 110 A CB -0.954 18.143 19.000 0.161 0.000 0.810 110 A HN 0.865 nan 8.150 nan 0.000 0.445 111 W N 0.684 122.008 121.300 0.039 0.000 2.379 111 W HA -0.151 4.501 4.660 -0.014 0.000 0.307 111 W C 2.378 178.885 176.519 -0.021 0.000 1.200 111 W CA 1.927 59.258 57.345 -0.023 0.000 1.297 111 W CB -0.180 29.242 29.460 -0.063 0.000 1.140 111 W HN 0.273 nan 8.180 nan 0.000 0.507 112 R N 0.244 120.840 120.500 0.161 0.000 2.105 112 R HA -0.196 4.136 4.340 -0.013 0.000 0.239 112 R C 1.322 177.502 176.300 -0.200 0.000 1.135 112 R CA 2.154 58.225 56.100 -0.048 0.000 0.967 112 R CB -0.591 29.798 30.300 0.149 0.000 0.861 112 R HN 0.298 nan 8.270 nan 0.000 0.442 113 N N -0.941 117.674 118.700 -0.141 0.000 2.356 113 N HA 0.045 4.777 4.740 -0.013 0.000 0.178 113 N C 0.763 176.124 175.510 -0.248 0.000 1.075 113 N CA 0.239 53.196 53.050 -0.155 0.000 0.889 113 N CB 0.566 38.996 38.487 -0.095 0.000 0.999 113 N HN 0.028 nan 8.380 nan 0.000 0.464 114 R N -1.189 119.112 120.500 -0.331 0.000 2.531 114 R HA 0.386 4.718 4.340 -0.013 0.000 0.316 114 R C 0.276 176.340 176.300 -0.395 0.000 0.955 114 R CA 0.168 55.989 56.100 -0.466 0.000 1.120 114 R CB -0.058 29.726 30.300 -0.861 0.000 1.361 114 R HN 0.241 nan 8.270 nan 0.000 0.534 115 c N 0.032 118.366 118.600 -0.442 0.000 2.638 115 c HA 0.257 4.819 4.570 -0.013 0.000 0.470 115 c C 1.056 174.787 174.090 -0.599 0.000 1.382 115 c CA -0.438 55.626 56.329 -0.441 0.000 2.604 115 c CB 0.369 42.607 42.510 -0.454 0.000 2.937 115 c HN 0.220 nan 8.230 nan 0.000 0.556 116 K N 1.271 121.044 120.400 -1.044 0.000 2.511 116 K HA 0.328 4.640 4.320 -0.013 0.000 0.280 116 K C 1.146 177.520 176.600 -0.377 0.000 1.008 116 K CA 1.374 57.119 56.287 -0.903 0.000 1.050 116 K CB -0.162 31.703 32.500 -1.057 0.000 0.889 116 K HN 0.731 nan 8.250 nan 0.000 0.484 117 G N 2.346 111.029 108.800 -0.196 0.000 2.199 117 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.254 117 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.254 117 G C 0.237 175.099 174.900 -0.063 0.000 0.982 117 G CA 0.635 45.676 45.100 -0.097 0.000 0.632 117 G HN 0.877 nan 8.290 nan 0.000 0.529 118 T N -1.923 112.592 114.554 -0.065 0.000 2.862 118 T HA 0.527 4.869 4.350 -0.013 0.000 0.276 118 T C 0.015 174.737 174.700 0.036 0.000 0.974 118 T CA 0.326 62.419 62.100 -0.013 0.000 0.966 118 T CB 1.846 70.715 68.868 0.001 0.000 1.072 118 T HN 0.097 nan 8.240 nan 0.000 0.538 119 D N 1.162 121.589 120.400 0.045 0.000 2.545 119 D HA 0.105 4.737 4.640 -0.013 0.000 0.227 119 D C 1.601 177.970 176.300 0.114 0.000 1.150 119 D CA -0.429 53.606 54.000 0.058 0.000 1.046 119 D CB -0.416 40.396 40.800 0.020 0.000 1.098 119 D HN 0.509 nan 8.370 nan 0.000 0.502 120 V N 1.281 121.303 119.914 0.180 0.000 2.720 120 V HA -0.164 3.948 4.120 -0.013 0.000 0.256 120 V C 1.982 178.261 176.094 0.308 0.000 1.082 120 V CA 1.141 63.636 62.300 0.325 0.000 1.101 120 V CB -0.475 31.526 31.823 0.297 0.000 0.693 120 V HN 0.412 nan 8.190 nan 0.000 0.479 121 Q N 1.347 121.255 119.800 0.180 0.000 2.291 121 Q HA -0.103 4.229 4.340 -0.013 0.000 0.205 121 Q C 2.137 178.195 176.000 0.097 0.000 0.970 121 Q CA 1.829 57.718 55.803 0.144 0.000 0.876 121 Q CB -0.341 28.449 28.738 0.086 0.000 0.935 121 Q HN 0.746 nan 8.270 nan 0.000 0.455 122 A N -0.211 122.624 122.820 0.024 0.000 1.978 122 A HA -0.183 4.129 4.320 -0.013 0.000 0.220 122 A C 1.640 179.119 177.584 -0.176 0.000 1.170 122 A CA 1.219 53.183 52.037 -0.121 0.000 0.636 122 A CB -1.209 17.641 19.000 -0.250 0.000 0.810 122 A HN 0.578 nan 8.150 nan 0.000 0.448 123 W N 0.072 121.426 121.300 0.089 0.000 2.465 123 W HA -0.000 4.650 4.660 -0.015 0.000 0.268 123 W C 1.773 178.340 176.519 0.081 0.000 1.242 123 W CA 1.062 58.470 57.345 0.104 0.000 1.248 123 W CB -0.145 29.396 29.460 0.135 0.000 1.118 123 W HN 0.541 nan 8.180 nan 0.000 0.587 124 I N -2.360 118.341 120.570 0.218 0.000 4.082 124 I HA 0.314 4.476 4.170 -0.013 0.000 0.337 124 I C 1.066 177.231 176.117 0.080 0.000 1.352 124 I CA -0.511 60.878 61.300 0.148 0.000 1.097 124 I CB -0.286 37.800 38.000 0.144 0.000 1.048 124 I HN -0.316 nan 8.210 nan 0.000 0.393 125 R N 2.107 122.634 120.500 0.045 0.000 2.537 125 R HA 0.305 4.637 4.340 -0.013 0.000 0.280 125 R C 1.239 177.546 176.300 0.012 0.000 1.058 125 R CA 1.310 57.420 56.100 0.015 0.000 1.057 125 R CB 0.431 30.720 30.300 -0.019 0.000 0.973 125 R HN 0.549 nan 8.270 nan 0.000 0.438 126 G N 2.581 111.389 108.800 0.013 0.000 2.184 126 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.264 126 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.264 126 G C -0.028 174.884 174.900 0.019 0.000 0.975 126 G CA 0.234 45.341 45.100 0.011 0.000 0.642 126 G HN 0.656 nan 8.290 nan 0.000 0.536 127 c N 0.858 119.475 118.600 0.028 0.000 2.401 127 c HA 0.660 5.222 4.570 -0.013 0.000 0.365 127 c C 1.169 175.274 174.090 0.026 0.000 1.250 127 c CA -0.958 55.389 56.329 0.030 0.000 2.131 127 c CB 1.076 43.611 42.510 0.042 0.000 2.445 127 c HN 0.576 nan 8.230 nan 0.000 0.550 128 R N 2.569 123.082 120.500 0.021 0.000 2.316 128 R HA 0.570 4.902 4.340 -0.013 0.000 0.314 128 R C -1.038 175.274 176.300 0.020 0.000 1.069 128 R CA 0.182 56.293 56.100 0.018 0.000 0.959 128 R CB 0.106 30.415 30.300 0.014 0.000 0.987 128 R HN 0.747 nan 8.270 nan 0.000 0.446 129 L N 0.000 121.235 121.223 0.019 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502