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 1vt2_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.050 52.037 0.023 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 K N 0.448 120.866 120.400 0.030 0.000 2.270 2 K HA 0.550 4.870 4.320 0.000 0.000 0.248 2 K C -0.074 176.542 176.600 0.027 0.000 1.076 2 K CA -0.845 55.461 56.287 0.032 0.000 0.957 2 K CB 1.037 33.564 32.500 0.045 0.000 1.400 2 K HN 0.687 nan 8.250 nan 0.000 0.573 3 K N 0.330 120.749 120.400 0.031 0.000 2.273 3 K HA 0.415 4.735 4.320 0.000 0.000 0.240 3 K C -0.806 175.797 176.600 0.006 0.000 1.056 3 K CA -0.521 55.776 56.287 0.017 0.000 0.910 3 K CB 0.994 33.507 32.500 0.021 0.000 1.196 3 K HN 0.122 nan 8.250 nan 0.000 0.509 4 V N 0.192 120.081 119.914 -0.042 0.000 3.077 4 V HA 0.089 4.209 4.120 0.000 0.000 0.299 4 V C -1.384 174.586 176.094 -0.207 0.000 1.276 4 V CA -0.409 61.797 62.300 -0.158 0.000 0.993 4 V CB 2.147 33.861 31.823 -0.181 0.000 1.076 4 V HN 0.797 nan 8.190 nan 0.000 0.434 5 Q N 3.502 123.051 119.800 -0.418 0.000 2.135 5 Q HA 0.568 4.908 4.340 0.000 0.000 0.222 5 Q C 0.447 176.260 176.000 -0.312 0.000 0.808 5 Q CA 0.343 55.993 55.803 -0.256 0.000 1.049 5 Q CB 1.377 30.088 28.738 -0.045 0.000 1.168 5 Q HN 1.467 nan 8.270 nan 0.000 0.483 6 A N 0.742 123.303 122.820 -0.432 0.000 2.648 6 A HA -0.213 4.107 4.320 0.000 0.000 0.297 6 A C -0.680 176.801 177.584 -0.173 0.000 1.467 6 A CA 0.620 52.501 52.037 -0.259 0.000 0.731 6 A CB -2.475 16.453 19.000 -0.121 0.000 1.085 6 A HN 0.494 nan 8.150 nan 0.000 0.437 7 Y N -1.700 118.599 120.300 -0.001 0.000 2.568 7 Y HA 0.799 5.349 4.550 0.000 0.000 0.327 7 Y C 0.721 176.618 175.900 -0.005 0.000 1.163 7 Y CA -1.407 56.686 58.100 -0.012 0.000 1.219 7 Y CB 0.107 38.556 38.460 -0.017 0.000 1.308 7 Y HN 0.939 nan 8.280 nan 0.000 0.503 8 V N -0.601 119.444 119.914 0.219 0.000 3.369 8 V HA 0.739 4.859 4.120 0.000 0.000 0.309 8 V C -0.962 175.207 176.094 0.125 0.000 1.069 8 V CA -1.507 60.870 62.300 0.127 0.000 1.042 8 V CB 1.279 33.140 31.823 0.063 0.000 1.192 8 V HN 0.966 nan 8.190 nan 0.000 0.447 9 K N 1.135 121.587 120.400 0.088 0.000 2.530 9 K HA 0.485 4.805 4.320 0.000 0.000 0.338 9 K C -1.564 175.071 176.600 0.059 0.000 1.340 9 K CA -0.588 55.744 56.287 0.075 0.000 1.096 9 K CB 0.093 32.646 32.500 0.090 0.000 1.398 9 K HN 0.630 nan 8.250 nan 0.000 0.503 10 L N 1.337 122.593 121.223 0.054 0.000 2.836 10 L HA 0.492 4.832 4.340 0.000 0.000 0.216 10 L C -0.475 176.417 176.870 0.037 0.000 1.861 10 L CA -0.951 53.915 54.840 0.044 0.000 2.145 10 L CB 0.834 42.919 42.059 0.045 0.000 2.671 10 L HN 0.711 nan 8.230 nan 0.000 0.594 11 Q N -0.434 119.384 119.800 0.030 0.000 2.507 11 Q HA 0.640 4.980 4.340 0.000 0.000 0.242 11 Q C -1.948 174.060 176.000 0.014 0.000 0.911 11 Q CA -0.539 55.276 55.803 0.020 0.000 1.019 11 Q CB 1.376 30.124 28.738 0.017 0.000 1.523 11 Q HN 0.234 nan 8.270 nan 0.000 0.459 12 V N 0.384 120.302 119.914 0.007 0.000 3.202 12 V HA 0.880 5.000 4.120 0.000 0.000 0.306 12 V C -0.334 175.755 176.094 -0.009 0.000 1.283 12 V CA -0.812 61.490 62.300 0.003 0.000 1.065 12 V CB 1.975 33.803 31.823 0.008 0.000 1.079 12 V HN 0.974 nan 8.190 nan 0.000 0.448 13 A N 0.657 123.472 122.820 -0.010 0.000 2.545 13 A HA 0.507 4.827 4.320 0.000 0.000 0.253 13 A C 1.490 179.058 177.584 -0.027 0.000 1.074 13 A CA 0.546 52.573 52.037 -0.017 0.000 0.760 13 A CB 0.032 19.024 19.000 -0.013 0.000 1.005 13 A HN 1.743 nan 8.150 nan 0.000 0.506 14 A N 2.834 125.631 122.820 -0.038 0.000 2.194 14 A HA 0.039 4.359 4.320 0.000 0.000 0.220 14 A C 1.963 179.515 177.584 -0.053 0.000 1.162 14 A CA 2.146 54.150 52.037 -0.056 0.000 0.674 14 A CB -0.520 18.439 19.000 -0.069 0.000 0.789 14 A HN 1.253 nan 8.150 nan 0.000 0.470 15 G N -2.209 106.568 108.800 -0.038 0.000 2.510 15 G HA2 0.213 4.173 3.960 0.000 0.000 0.212 15 G HA3 0.213 4.173 3.960 0.000 0.000 0.212 15 G C 0.694 175.580 174.900 -0.023 0.000 1.151 15 G CA -0.121 44.960 45.100 -0.032 0.000 0.817 15 G HN 0.319 nan 8.290 nan 0.000 0.534 16 M N 1.975 121.565 119.600 -0.017 0.000 2.193 16 M HA 0.526 5.006 4.480 0.000 0.000 0.342 16 M C 0.679 176.977 176.300 -0.003 0.000 1.413 16 M CA -0.266 55.030 55.300 -0.007 0.000 1.191 16 M CB 1.004 33.602 32.600 -0.003 0.000 1.633 16 M HN 0.203 nan 8.290 nan 0.000 0.458 17 A N 3.653 126.474 122.820 0.003 0.000 1.853 17 A HA 0.063 4.383 4.320 0.000 0.000 0.204 17 A C 1.568 179.174 177.584 0.036 0.000 1.724 17 A CA 0.256 52.302 52.037 0.015 0.000 1.105 17 A CB -0.078 18.919 19.000 -0.005 0.000 1.101 17 A HN 0.624 nan 8.150 nan 0.000 0.495 18 N N 1.167 119.883 118.700 0.027 0.000 2.104 18 N HA -0.021 4.719 4.740 0.000 0.000 0.190 18 N C -1.201 174.328 175.510 0.032 0.000 1.024 18 N CA 1.717 54.787 53.050 0.033 0.000 0.853 18 N CB -1.096 37.405 38.487 0.023 0.000 1.008 18 N HN 0.366 nan 8.380 nan 0.000 0.424 19 P HA 0.044 nan 4.420 nan 0.000 0.310 19 P C 0.705 178.020 177.300 0.025 0.000 1.309 19 P CA -0.056 63.056 63.100 0.021 0.000 0.753 19 P CB 0.075 31.785 31.700 0.016 0.000 1.491 20 S N -1.268 114.443 115.700 0.019 0.000 2.460 20 S HA 0.109 4.579 4.470 0.000 0.000 0.226 20 S C -0.962 173.649 174.600 0.019 0.000 1.057 20 S CA 0.300 58.511 58.200 0.018 0.000 0.948 20 S CB -1.831 61.376 63.200 0.011 0.000 0.822 20 S HN 0.212 nan 8.310 nan 0.000 0.512 21 P HA -0.009 nan 4.420 nan 0.000 0.216 21 P C -1.510 175.805 177.300 0.024 0.000 1.150 21 P CA 0.982 64.093 63.100 0.017 0.000 0.837 21 P CB -0.942 30.766 31.700 0.013 0.000 0.786 22 P HA -0.056 nan 4.420 nan 0.000 0.231 22 P C 1.129 178.467 177.300 0.062 0.000 1.257 22 P CA 0.700 63.824 63.100 0.041 0.000 0.656 22 P CB -0.858 30.866 31.700 0.040 0.000 0.993 23 V N -3.372 116.604 119.914 0.104 0.000 4.057 23 V HA 0.508 4.628 4.120 0.000 0.000 0.264 23 V C 1.562 177.709 176.094 0.088 0.000 0.923 23 V CA 0.337 62.731 62.300 0.157 0.000 0.799 23 V CB -1.182 30.877 31.823 0.393 0.000 1.166 23 V HN 0.888 nan 8.190 nan 0.000 0.375 24 G N -0.294 108.533 108.800 0.045 0.000 2.687 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.303 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.303 24 G C -1.265 173.607 174.900 -0.048 0.000 1.209 24 G CA 0.349 45.431 45.100 -0.030 0.000 0.968 24 G HN 0.812 nan 8.290 nan 0.000 0.549 25 P HA 0.345 nan 4.420 nan 0.000 0.244 25 P C 1.106 178.396 177.300 -0.017 0.000 1.211 25 P CA 1.992 65.079 63.100 -0.021 0.000 0.760 25 P CB -0.055 31.640 31.700 -0.009 0.000 0.961 26 A N 0.040 122.852 122.820 -0.013 0.000 1.983 26 A HA 0.106 4.426 4.320 0.000 0.000 0.207 26 A C 1.331 178.905 177.584 -0.017 0.000 1.412 26 A CA 0.407 52.441 52.037 -0.005 0.000 0.750 26 A CB -0.899 18.108 19.000 0.012 0.000 1.047 26 A HN 0.196 nan 8.150 nan 0.000 0.504 27 L N -0.839 120.368 121.223 -0.027 0.000 2.653 27 L HA 0.504 4.844 4.340 0.000 0.000 0.232 27 L C 1.167 177.967 176.870 -0.116 0.000 1.169 27 L CA 0.206 55.013 54.840 -0.054 0.000 0.951 27 L CB -1.168 40.870 42.059 -0.036 0.000 1.181 27 L HN 0.168 nan 8.230 nan 0.000 0.460 28 G N -1.137 107.601 108.800 -0.103 0.000 3.224 28 G HA2 -0.002 3.958 3.960 0.000 0.000 0.161 28 G HA3 -0.002 3.958 3.960 0.000 0.000 0.161 28 G C -0.065 174.781 174.900 -0.091 0.000 1.872 28 G CA -0.499 44.527 45.100 -0.124 0.000 1.012 28 G HN 0.324 nan 8.290 nan 0.000 0.504 29 Q N 1.025 120.786 119.800 -0.065 0.000 2.334 29 Q HA -0.220 4.120 4.340 0.000 0.000 0.327 29 Q C 0.879 176.854 176.000 -0.041 0.000 1.142 29 Q CA 1.668 57.444 55.803 -0.045 0.000 1.099 29 Q CB -0.472 28.248 28.738 -0.031 0.000 1.252 29 Q HN 0.826 nan 8.270 nan 0.000 0.301 30 Q N -0.428 119.344 119.800 -0.046 0.000 1.858 30 Q HA 0.148 4.488 4.340 0.000 0.000 0.148 30 Q C 0.172 176.157 176.000 -0.026 0.000 0.613 30 Q CA 0.283 56.067 55.803 -0.032 0.000 0.901 30 Q CB 0.149 28.868 28.738 -0.031 0.000 1.050 30 Q HN 0.285 nan 8.270 nan 0.000 0.263 31 G N 0.571 109.340 108.800 -0.052 0.000 3.627 31 G HA2 0.551 4.511 3.960 0.000 0.000 0.295 31 G HA3 0.551 4.511 3.960 0.000 0.000 0.295 31 G C -1.530 173.269 174.900 -0.168 0.000 2.784 31 G CA 0.135 45.222 45.100 -0.022 0.000 0.644 31 G HN 0.343 nan 8.290 nan 0.000 0.341 32 V N 1.687 121.455 119.914 -0.244 0.000 2.852 32 V HA 0.528 4.648 4.120 0.000 0.000 0.300 32 V C -1.451 174.423 176.094 -0.367 0.000 1.205 32 V CA -1.235 60.728 62.300 -0.562 0.000 0.940 32 V CB 2.394 33.851 31.823 -0.610 0.000 1.047 32 V HN 0.531 nan 8.190 nan 0.000 0.429 33 N N 4.008 122.490 118.700 -0.363 0.000 2.354 33 N HA 0.511 5.251 4.740 0.000 0.000 0.287 33 N C -0.788 174.646 175.510 -0.128 0.000 1.016 33 N CA -0.596 52.392 53.050 -0.103 0.000 0.871 33 N CB 2.425 41.000 38.487 0.146 0.000 1.299 33 N HN 0.484 nan 8.380 nan 0.000 0.482 34 I N 2.978 123.497 120.570 -0.085 0.000 2.406 34 I HA 0.146 4.316 4.170 0.000 0.000 0.293 34 I C 0.897 177.094 176.117 0.133 0.000 1.101 34 I CA 0.548 61.871 61.300 0.039 0.000 1.334 34 I CB -0.274 37.757 38.000 0.051 0.000 1.421 34 I HN 0.707 nan 8.210 nan 0.000 0.513 35 M N 4.453 124.185 119.600 0.221 0.000 1.437 35 M HA 0.027 4.507 4.480 0.000 0.000 0.537 35 M C 0.584 177.015 176.300 0.218 0.000 2.223 35 M CA -0.169 55.243 55.300 0.187 0.000 0.549 35 M CB 0.279 32.969 32.600 0.150 0.000 4.090 35 M HN 0.410 nan 8.290 nan 0.000 0.653 36 E N 1.743 122.085 120.200 0.237 0.000 2.461 36 E HA -0.106 4.244 4.350 0.000 0.000 0.196 36 E C 0.737 177.534 176.600 0.329 0.000 1.129 36 E CA 0.565 57.118 56.400 0.255 0.000 0.902 36 E CB -0.481 29.377 29.700 0.262 0.000 0.963 36 E HN 0.577 nan 8.360 nan 0.000 0.503 37 F N 0.471 120.506 119.950 0.142 0.000 2.754 37 F HA 0.106 4.633 4.527 0.000 0.000 0.297 37 F C 1.308 177.155 175.800 0.078 0.000 1.122 37 F CA 0.561 58.609 58.000 0.080 0.000 1.400 37 F CB 0.303 39.308 39.000 0.008 0.000 1.117 37 F HN 0.223 nan 8.300 nan 0.000 0.587 38 C N -2.448 116.837 119.300 -0.026 0.000 4.095 38 C HA 0.433 4.893 4.460 0.000 0.000 0.327 38 C C 1.371 176.354 174.990 -0.012 0.000 1.811 38 C CA -0.559 58.390 59.018 -0.114 0.000 1.785 38 C CB -0.677 27.008 27.740 -0.091 0.000 3.120 38 C HN 0.259 nan 8.230 nan 0.000 0.621 39 K N 2.051 122.481 120.400 0.050 0.000 2.323 39 K HA 0.490 4.810 4.320 0.000 0.000 0.232 39 K C 1.909 178.530 176.600 0.035 0.000 1.068 39 K CA 0.913 57.225 56.287 0.042 0.000 0.892 39 K CB -0.218 32.323 32.500 0.068 0.000 1.207 39 K HN 0.152 nan 8.250 nan 0.000 0.456 40 A N 0.353 123.221 122.820 0.079 0.000 2.252 40 A HA 0.030 4.350 4.320 0.000 0.000 0.207 40 A C 1.051 178.685 177.584 0.085 0.000 1.194 40 A CA 0.540 52.622 52.037 0.075 0.000 0.809 40 A CB -0.477 18.588 19.000 0.108 0.000 0.814 40 A HN 0.415 nan 8.150 nan 0.000 0.482 41 F N -1.023 118.844 119.950 -0.139 0.000 2.706 41 F HA 0.310 4.837 4.527 0.000 0.000 0.313 41 F C 1.224 176.859 175.800 -0.276 0.000 1.096 41 F CA -0.027 57.793 58.000 -0.300 0.000 1.219 41 F CB 0.411 39.070 39.000 -0.568 0.000 1.051 41 F HN 0.231 nan 8.300 nan 0.000 0.568 42 N N 0.573 119.131 118.700 -0.237 0.000 2.373 42 N HA 0.132 4.872 4.740 0.000 0.000 0.181 42 N C 1.621 176.988 175.510 -0.239 0.000 1.082 42 N CA 0.967 53.853 53.050 -0.273 0.000 0.885 42 N CB 0.383 38.778 38.487 -0.153 0.000 0.977 42 N HN 0.334 nan 8.380 nan 0.000 0.462 43 A N 0.035 122.739 122.820 -0.193 0.000 2.132 43 A HA 0.053 4.373 4.320 0.000 0.000 0.213 43 A C 2.038 179.513 177.584 -0.182 0.000 1.154 43 A CA 0.489 52.440 52.037 -0.144 0.000 0.753 43 A CB -0.112 18.840 19.000 -0.079 0.000 0.826 43 A HN 0.051 nan 8.150 nan 0.000 0.469 44 K N -0.284 119.943 120.400 -0.289 0.000 2.365 44 K HA -0.013 4.307 4.320 0.000 0.000 0.197 44 K C 1.209 177.582 176.600 -0.379 0.000 1.042 44 K CA 1.183 57.279 56.287 -0.318 0.000 0.987 44 K CB -0.124 32.136 32.500 -0.400 0.000 0.779 44 K HN 0.352 nan 8.250 nan 0.000 0.484 45 T N 1.436 115.725 114.554 -0.443 0.000 3.055 45 T HA -0.032 4.318 4.350 0.000 0.000 0.265 45 T C 0.620 175.194 174.700 -0.211 0.000 1.111 45 T CA 0.937 62.826 62.100 -0.351 0.000 1.118 45 T CB 0.067 68.716 68.868 -0.365 0.000 0.909 45 T HN 0.238 nan 8.240 nan 0.000 0.501 46 D N 0.474 120.766 120.400 -0.180 0.000 2.346 46 D HA 0.121 4.761 4.640 0.000 0.000 0.206 46 D C 1.416 177.656 176.300 -0.099 0.000 1.001 46 D CA 0.431 54.359 54.000 -0.120 0.000 0.871 46 D CB 0.159 40.899 40.800 -0.099 0.000 0.943 46 D HN 0.195 nan 8.370 nan 0.000 0.518 47 S N -0.036 115.597 115.700 -0.111 0.000 2.575 47 S HA 0.218 4.688 4.470 0.000 0.000 0.237 47 S C 1.591 176.143 174.600 -0.080 0.000 0.975 47 S CA -0.316 57.835 58.200 -0.082 0.000 0.960 47 S CB 0.308 63.466 63.200 -0.071 0.000 0.822 47 S HN 0.390 nan 8.310 nan 0.000 0.472 48 I N -0.925 119.587 120.570 -0.096 0.000 3.878 48 I HA 0.463 4.633 4.170 0.000 0.000 0.273 48 I C -0.157 175.919 176.117 -0.069 0.000 1.165 48 I CA -0.435 60.816 61.300 -0.080 0.000 1.360 48 I CB 0.394 38.336 38.000 -0.098 0.000 1.539 48 I HN 0.060 nan 8.210 nan 0.000 0.447 49 E N 1.854 122.005 120.200 -0.082 0.000 2.335 49 E HA 0.453 4.803 4.350 0.000 0.000 0.280 49 E C -1.359 175.199 176.600 -0.071 0.000 0.918 49 E CA -0.954 55.406 56.400 -0.066 0.000 0.765 49 E CB 2.160 31.825 29.700 -0.058 0.000 1.218 49 E HN -0.011 nan 8.360 nan 0.000 0.425 50 K N 1.800 122.167 120.400 -0.056 0.000 2.961 50 K HA 0.360 4.680 4.320 0.000 0.000 0.187 50 K C -0.404 176.170 176.600 -0.043 0.000 1.110 50 K CA -0.289 55.967 56.287 -0.053 0.000 0.968 50 K CB 1.255 33.726 32.500 -0.048 0.000 1.287 50 K HN 0.860 nan 8.250 nan 0.000 0.578 51 G N 1.207 109.982 108.800 -0.043 0.000 4.152 51 G HA2 0.234 4.194 3.960 0.000 0.000 0.232 51 G HA3 0.234 4.194 3.960 0.000 0.000 0.232 51 G C -1.324 173.557 174.900 -0.032 0.000 3.663 51 G CA -0.472 44.608 45.100 -0.034 0.000 0.661 51 G HN 0.218 nan 8.290 nan 0.000 0.251 52 L N -0.646 120.554 121.223 -0.037 0.000 4.168 52 L HA 0.457 4.797 4.340 0.000 0.000 0.240 52 L C -2.602 174.243 176.870 -0.041 0.000 1.025 52 L CA -0.635 54.185 54.840 -0.033 0.000 1.024 52 L CB 1.016 43.058 42.059 -0.028 0.000 1.660 52 L HN 0.005 nan 8.230 nan 0.000 0.427 53 P HA 0.275 nan 4.420 nan 0.000 0.264 53 P C -0.945 176.329 177.300 -0.044 0.000 1.179 53 P CA 0.438 63.515 63.100 -0.038 0.000 0.763 53 P CB 0.260 31.945 31.700 -0.025 0.000 0.806 54 I N 5.104 125.639 120.570 -0.058 0.000 2.433 54 I HA 0.335 4.505 4.170 0.000 0.000 0.292 54 I C -1.828 174.271 176.117 -0.029 0.000 1.001 54 I CA -2.293 58.969 61.300 -0.063 0.000 1.119 54 I CB 1.275 39.197 38.000 -0.129 0.000 1.289 54 I HN 0.296 nan 8.210 nan 0.000 0.438 55 P HA 0.187 nan 4.420 nan 0.000 0.272 55 P C -0.953 176.406 177.300 0.097 0.000 1.240 55 P CA -0.213 62.912 63.100 0.041 0.000 0.791 55 P CB 1.402 33.129 31.700 0.046 0.000 0.978 56 V N 1.035 121.000 119.914 0.085 0.000 2.876 56 V HA 0.504 4.624 4.120 0.000 0.000 0.312 56 V C -0.452 175.679 176.094 0.062 0.000 1.085 56 V CA -0.647 61.701 62.300 0.080 0.000 0.945 56 V CB 2.322 34.136 31.823 -0.015 0.000 1.017 56 V HN 0.370 nan 8.190 nan 0.000 0.428 57 V N 5.685 125.623 119.914 0.040 0.000 3.164 57 V HA 0.749 4.869 4.120 0.000 0.000 0.313 57 V C -0.539 175.560 176.094 0.009 0.000 1.188 57 V CA -0.852 61.449 62.300 0.001 0.000 1.058 57 V CB 2.148 33.946 31.823 -0.043 0.000 1.110 57 V HN 0.821 nan 8.190 nan 0.000 0.453 58 I N 0.256 120.711 120.570 -0.192 0.000 2.660 58 I HA 0.337 4.507 4.170 0.000 0.000 0.290 58 I C -1.536 174.424 176.117 -0.262 0.000 1.735 58 I CA 0.076 61.186 61.300 -0.316 0.000 1.042 58 I CB 2.436 40.149 38.000 -0.478 0.000 1.565 58 I HN 0.794 nan 8.210 nan 0.000 0.479 59 T N 4.638 119.087 114.554 -0.174 0.000 3.172 59 T HA 0.342 4.692 4.350 0.000 0.000 0.320 59 T C -0.633 173.941 174.700 -0.210 0.000 1.085 59 T CA -0.530 61.515 62.100 -0.093 0.000 1.052 59 T CB 2.271 71.100 68.868 -0.064 0.000 1.107 59 T HN 0.169 nan 8.240 nan 0.000 0.458 60 V N 4.320 124.222 119.914 -0.021 0.000 2.521 60 V HA 0.216 4.336 4.120 0.000 0.000 0.286 60 V C -0.128 175.847 176.094 -0.200 0.000 1.034 60 V CA 0.372 62.589 62.300 -0.140 0.000 1.045 60 V CB -0.218 31.630 31.823 0.041 0.000 0.974 60 V HN 0.807 nan 8.190 nan 0.000 0.480 61 Y N 3.155 123.357 120.300 -0.163 0.000 3.026 61 Y HA 0.576 5.126 4.550 0.000 0.000 0.160 61 Y C 1.629 177.455 175.900 -0.124 0.000 0.896 61 Y CA 0.406 58.433 58.100 -0.120 0.000 1.769 61 Y CB -0.888 37.492 38.460 -0.133 0.000 1.264 61 Y HN 0.560 nan 8.280 nan 0.000 0.400 62 A N 0.006 122.860 122.820 0.058 0.000 3.519 62 A HA 0.209 4.529 4.320 0.000 0.000 0.188 62 A C -0.503 177.039 177.584 -0.071 0.000 1.894 62 A CA 0.621 52.649 52.037 -0.016 0.000 0.929 62 A CB -0.620 18.368 19.000 -0.021 0.000 1.222 62 A HN 0.436 nan 8.150 nan 0.000 0.426 63 D N 0.054 120.399 120.400 -0.091 0.000 2.440 63 D HA 0.483 5.123 4.640 0.000 0.000 0.252 63 D C -1.090 175.123 176.300 -0.146 0.000 1.180 63 D CA -0.192 53.745 54.000 -0.104 0.000 0.894 63 D CB 1.019 41.784 40.800 -0.059 0.000 1.111 63 D HN 0.403 nan 8.370 nan 0.000 0.544 64 R N 0.232 120.590 120.500 -0.237 0.000 3.246 64 R HA -0.129 4.211 4.340 0.000 0.000 0.260 64 R C -0.679 175.402 176.300 -0.364 0.000 1.034 64 R CA 0.355 56.294 56.100 -0.268 0.000 0.691 64 R CB -1.767 28.475 30.300 -0.097 0.000 1.186 64 R HN 0.299 nan 8.270 nan 0.000 0.416 65 S N 0.757 116.049 115.700 -0.681 0.000 2.614 65 S HA 0.751 5.221 4.470 0.000 0.000 0.275 65 S C -1.210 172.846 174.600 -0.906 0.000 1.161 65 S CA -0.734 57.148 58.200 -0.530 0.000 0.969 65 S CB 0.878 63.967 63.200 -0.186 0.000 1.059 65 S HN 0.258 nan 8.310 nan 0.000 0.482 66 F N 2.178 121.944 119.950 -0.306 0.000 2.539 66 F HA 0.448 4.975 4.527 0.000 0.000 0.318 66 F C 0.504 175.836 175.800 -0.780 0.000 1.135 66 F CA -0.706 56.934 58.000 -0.599 0.000 0.915 66 F CB 2.450 41.125 39.000 -0.542 0.000 1.176 66 F HN 0.301 nan 8.300 nan 0.000 0.440 67 T N 3.830 118.098 114.554 -0.476 0.000 2.795 67 T HA 0.578 4.928 4.350 0.000 0.000 0.282 67 T C -0.366 174.046 174.700 -0.479 0.000 0.980 67 T CA -0.373 61.508 62.100 -0.364 0.000 1.012 67 T CB 0.558 69.544 68.868 0.198 0.000 0.936 67 T HN 0.226 nan 8.240 nan 0.000 0.457 68 F N 1.068 121.009 119.950 -0.016 0.000 2.377 68 F HA 0.741 5.268 4.527 0.000 0.000 0.335 68 F C 0.585 176.384 175.800 -0.002 0.000 1.099 68 F CA -1.176 56.770 58.000 -0.090 0.000 1.072 68 F CB 0.700 39.587 39.000 -0.189 0.000 1.417 68 F HN 0.251 nan 8.300 nan 0.000 0.495 69 V N 0.831 120.876 119.914 0.218 0.000 3.161 69 V HA 0.198 4.318 4.120 0.000 0.000 0.263 69 V C -0.873 175.304 176.094 0.139 0.000 0.838 69 V CA -0.181 62.211 62.300 0.154 0.000 1.057 69 V CB 0.323 32.194 31.823 0.081 0.000 0.943 69 V HN 0.813 nan 8.190 nan 0.000 0.500 70 T N 6.605 121.268 114.554 0.183 0.000 2.834 70 T HA 0.322 4.672 4.350 0.000 0.000 0.298 70 T C 0.427 175.172 174.700 0.074 0.000 0.966 70 T CA 0.340 62.521 62.100 0.136 0.000 1.141 70 T CB 0.852 69.796 68.868 0.127 0.000 0.905 70 T HN 0.906 nan 8.240 nan 0.000 0.535 71 K N 1.677 122.111 120.400 0.057 0.000 2.367 71 K HA 0.598 4.918 4.320 0.000 0.000 0.260 71 K C 0.133 176.746 176.600 0.021 0.000 0.980 71 K CA -0.826 55.483 56.287 0.038 0.000 1.412 71 K CB 0.251 32.775 32.500 0.041 0.000 2.934 71 K HN 0.383 nan 8.250 nan 0.000 0.985 72 T N 2.623 117.189 114.554 0.019 0.000 2.779 72 T HA 0.367 4.717 4.350 0.000 0.000 0.280 72 T C -2.501 172.205 174.700 0.010 0.000 0.987 72 T CA -2.252 59.854 62.100 0.009 0.000 0.966 72 T CB 0.905 69.778 68.868 0.007 0.000 0.933 72 T HN 0.364 nan 8.240 nan 0.000 0.442 73 P HA 0.255 nan 4.420 nan 0.000 0.268 73 P C -2.686 174.617 177.300 0.006 0.000 1.208 73 P CA -1.216 61.887 63.100 0.005 0.000 0.777 73 P CB -0.688 31.009 31.700 -0.004 0.000 0.875 74 P HA -0.002 nan 4.420 nan 0.000 0.264 74 P C 0.292 177.596 177.300 0.005 0.000 1.183 74 P CA 0.411 63.516 63.100 0.009 0.000 0.763 74 P CB 0.133 31.839 31.700 0.010 0.000 0.807 75 A N 3.063 125.886 122.820 0.006 0.000 2.348 75 A HA 0.344 4.664 4.320 0.000 0.000 0.224 75 A C 1.771 179.357 177.584 0.004 0.000 1.227 75 A CA 0.816 52.855 52.037 0.004 0.000 0.885 75 A CB -0.569 18.433 19.000 0.004 0.000 0.933 75 A HN 0.504 nan 8.150 nan 0.000 0.506 76 A N -0.156 122.668 122.820 0.006 0.000 2.123 76 A HA 0.234 4.554 4.320 0.000 0.000 0.214 76 A C 1.545 179.132 177.584 0.005 0.000 1.152 76 A CA 1.481 53.522 52.037 0.006 0.000 0.728 76 A CB -0.380 18.625 19.000 0.007 0.000 0.814 76 A HN 1.191 nan 8.150 nan 0.000 0.464 77 V N -3.892 116.025 119.914 0.004 0.000 3.159 77 V HA 0.415 4.535 4.120 0.000 0.000 0.333 77 V C 1.036 177.131 176.094 0.001 0.000 1.424 77 V CA 0.157 62.459 62.300 0.003 0.000 1.125 77 V CB -0.396 31.430 31.823 0.004 0.000 1.075 77 V HN 0.294 nan 8.190 nan 0.000 0.482 78 L N -0.426 120.797 121.223 0.000 0.000 2.357 78 L HA 0.317 4.657 4.340 0.000 0.000 0.211 78 L C 1.923 178.792 176.870 -0.002 0.000 1.075 78 L CA 0.715 55.554 54.840 -0.002 0.000 0.830 78 L CB 0.118 42.176 42.059 -0.002 0.000 0.996 78 L HN 0.307 nan 8.230 nan 0.000 0.467 79 L N 0.386 121.608 121.223 -0.001 0.000 2.737 79 L HA -0.069 4.271 4.340 0.000 0.000 0.246 79 L C 1.105 177.975 176.870 -0.001 0.000 1.153 79 L CA 0.431 55.270 54.840 -0.001 0.000 0.920 79 L CB -0.536 41.523 42.059 -0.000 0.000 1.090 79 L HN 0.186 nan 8.230 nan 0.000 0.430 80 K N 1.568 121.967 120.400 -0.001 0.000 2.630 80 K HA -0.021 4.299 4.320 0.000 0.000 0.204 80 K C 0.799 177.398 176.600 -0.002 0.000 1.024 80 K CA 0.264 56.551 56.287 -0.001 0.000 1.157 80 K CB -0.012 32.487 32.500 -0.001 0.000 0.899 80 K HN 0.409 nan 8.250 nan 0.000 0.501 81 K N -2.700 117.698 120.400 -0.003 0.000 2.646 81 K HA 0.207 4.527 4.320 0.000 0.000 0.177 81 K C 0.471 177.069 176.600 -0.003 0.000 1.222 81 K CA -0.104 56.181 56.287 -0.004 0.000 1.138 81 K CB 0.483 32.980 32.500 -0.005 0.000 0.955 81 K HN -0.015 nan 8.250 nan 0.000 0.524 82 A N 0.654 123.473 122.820 -0.003 0.000 2.345 82 A HA 0.674 4.994 4.320 0.000 0.000 0.225 82 A C 1.358 178.941 177.584 -0.002 0.000 1.243 82 A CA 0.653 52.689 52.037 -0.002 0.000 0.875 82 A CB 0.059 19.058 19.000 -0.002 0.000 0.929 82 A HN 0.507 nan 8.150 nan 0.000 0.502 83 A N -2.817 120.002 122.820 -0.002 0.000 1.554 83 A HA 0.528 4.848 4.320 0.000 0.000 0.198 83 A C 1.285 178.868 177.584 -0.002 0.000 1.649 83 A CA 1.093 53.129 52.037 -0.002 0.000 1.362 83 A CB -0.406 18.593 19.000 -0.001 0.000 1.254 83 A HN 1.410 nan 8.150 nan 0.000 0.492 84 G N -0.052 108.747 108.800 -0.002 0.000 4.511 84 G HA2 0.222 4.182 3.960 0.000 0.000 0.220 84 G HA3 0.222 4.182 3.960 0.000 0.000 0.220 84 G C 0.255 175.154 174.900 -0.002 0.000 0.733 84 G CA 0.093 45.192 45.100 -0.002 0.000 0.897 84 G HN 1.111 nan 8.290 nan 0.000 0.691 85 I N -0.344 120.226 120.570 -0.001 0.000 2.683 85 I HA 0.344 4.514 4.170 0.000 0.000 0.286 85 I C 0.505 176.622 176.117 -0.001 0.000 1.175 85 I CA -0.045 61.254 61.300 -0.001 0.000 1.429 85 I CB 0.916 38.916 38.000 -0.000 0.000 1.371 85 I HN -0.062 nan 8.210 nan 0.000 0.569 86 K N 5.865 126.264 120.400 -0.001 0.000 2.243 86 K HA 0.208 4.528 4.320 0.000 0.000 0.232 86 K C -0.165 176.435 176.600 -0.000 0.000 1.237 86 K CA 0.154 56.440 56.287 -0.001 0.000 1.161 86 K CB -0.175 32.325 32.500 -0.001 0.000 1.505 86 K HN 0.994 nan 8.250 nan 0.000 0.271 87 S N -0.327 115.372 115.700 -0.001 0.000 3.630 87 S HA -0.186 4.284 4.470 0.000 0.000 0.634 87 S C 0.516 175.116 174.600 0.001 0.000 2.333 87 S CA 0.130 58.330 58.200 0.000 0.000 2.607 87 S CB -1.262 61.938 63.200 0.000 0.000 0.329 87 S HN 0.877 nan 8.310 nan 0.000 1.712 88 G N 0.703 109.504 108.800 0.001 0.000 2.690 88 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 88 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 88 G C 1.091 175.992 174.900 0.001 0.000 1.233 88 G CA 0.456 45.557 45.100 0.002 0.000 0.847 88 G HN 1.476 nan 8.290 nan 0.000 0.588 89 S N -0.301 115.400 115.700 0.002 0.000 2.478 89 S HA 0.292 4.762 4.470 0.000 0.000 0.222 89 S C 2.029 176.630 174.600 0.002 0.000 1.008 89 S CA 0.955 59.156 58.200 0.001 0.000 0.928 89 S CB 0.056 63.256 63.200 0.001 0.000 0.781 89 S HN 2.283 nan 8.310 nan 0.000 0.518 90 G N 1.780 110.581 108.800 0.002 0.000 2.454 90 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 90 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 90 G C -0.017 174.884 174.900 0.002 0.000 1.138 90 G CA 0.125 45.226 45.100 0.002 0.000 0.667 90 G HN 0.577 nan 8.290 nan 0.000 0.512 91 K N 2.156 122.557 120.400 0.002 0.000 2.267 91 K HA 0.452 4.772 4.320 0.000 0.000 0.282 91 K C -2.678 173.923 176.600 0.002 0.000 1.078 91 K CA -1.671 54.617 56.287 0.002 0.000 0.903 91 K CB 1.782 34.283 32.500 0.002 0.000 1.111 91 K HN 0.060 nan 8.250 nan 0.000 0.475 92 P HA 0.016 nan 4.420 nan 0.000 0.249 92 P C -0.425 176.876 177.300 0.002 0.000 1.737 92 P CA 0.312 63.414 63.100 0.003 0.000 1.128 92 P CB -0.265 31.437 31.700 0.003 0.000 1.942 93 N N 0.391 119.092 118.700 0.002 0.000 3.003 93 N HA -0.171 4.569 4.740 0.000 0.000 0.237 93 N C 0.936 176.447 175.510 0.002 0.000 0.969 93 N CA 0.246 53.297 53.050 0.002 0.000 0.941 93 N CB -0.505 37.984 38.487 0.002 0.000 1.098 93 N HN 0.186 nan 8.380 nan 0.000 0.563 94 K N 0.357 120.758 120.400 0.002 0.000 2.025 94 K HA -0.088 4.232 4.320 0.000 0.000 0.207 94 K C 1.026 177.627 176.600 0.001 0.000 1.049 94 K CA 1.557 57.845 56.287 0.001 0.000 0.933 94 K CB -0.105 32.396 32.500 0.001 0.000 0.714 94 K HN 0.270 nan 8.250 nan 0.000 0.438 95 D N -0.316 120.085 120.400 0.001 0.000 2.360 95 D HA 0.058 4.698 4.640 0.000 0.000 0.289 95 D C 0.054 176.355 176.300 0.001 0.000 1.183 95 D CA 0.230 54.231 54.000 0.001 0.000 1.082 95 D CB 0.577 41.377 40.800 0.001 0.000 1.146 95 D HN -0.288 nan 8.370 nan 0.000 0.545 96 K N -0.711 119.690 120.400 0.001 0.000 2.706 96 K HA 0.298 4.618 4.320 0.000 0.000 0.203 96 K C 0.674 177.274 176.600 0.001 0.000 1.102 96 K CA -0.010 56.277 56.287 0.001 0.000 1.058 96 K CB 0.228 32.729 32.500 0.001 0.000 0.779 96 K HN 0.150 nan 8.250 nan 0.000 0.483 97 V N 0.222 120.137 119.914 0.001 0.000 2.511 97 V HA -0.231 3.889 4.120 0.000 0.000 0.257 97 V C 1.312 177.406 176.094 0.000 0.000 1.088 97 V CA 1.882 64.182 62.300 0.001 0.000 1.098 97 V CB -0.926 30.898 31.823 0.001 0.000 0.674 97 V HN 0.510 nan 8.190 nan 0.000 0.470 98 G N 1.113 109.913 108.800 0.001 0.000 2.334 98 G HA2 0.307 4.267 3.960 0.000 0.000 0.261 98 G HA3 0.307 4.267 3.960 0.000 0.000 0.261 98 G C 0.041 174.941 174.900 0.000 0.000 1.257 98 G CA -0.135 44.965 45.100 0.001 0.000 0.935 98 G HN 0.236 nan 8.290 nan 0.000 0.480 99 K N 3.674 124.074 120.400 0.000 0.000 2.827 99 K HA 0.201 4.521 4.320 0.000 0.000 0.186 99 K C -0.633 175.967 176.600 -0.000 0.000 1.093 99 K CA -0.566 55.721 56.287 -0.000 0.000 0.993 99 K CB 1.222 33.722 32.500 -0.000 0.000 1.199 99 K HN 0.288 nan 8.250 nan 0.000 0.598 100 I N 1.857 122.427 120.570 -0.000 0.000 2.336 100 I HA 0.185 4.355 4.170 0.000 0.000 0.292 100 I C 1.078 177.195 176.117 -0.000 0.000 0.991 100 I CA -0.675 60.624 61.300 -0.000 0.000 1.227 100 I CB 1.207 39.207 38.000 0.000 0.000 1.366 100 I HN 0.288 nan 8.210 nan 0.000 0.466 101 S N 5.609 121.308 115.700 -0.001 0.000 2.548 101 S HA 0.230 4.700 4.470 0.000 0.000 0.277 101 S C 1.073 175.673 174.600 -0.001 0.000 1.315 101 S CA -0.498 57.701 58.200 -0.001 0.000 1.050 101 S CB 1.536 64.735 63.200 -0.001 0.000 0.918 101 S HN 0.588 nan 8.310 nan 0.000 0.497 102 R N 2.711 123.211 120.500 -0.000 0.000 2.159 102 R HA -0.048 4.292 4.340 0.000 0.000 0.237 102 R C 2.223 178.523 176.300 -0.000 0.000 1.131 102 R CA 1.724 57.824 56.100 -0.000 0.000 0.982 102 R CB -1.296 29.004 30.300 0.000 0.000 0.868 102 R HN 0.906 nan 8.270 nan 0.000 0.453 103 A N -0.346 122.474 122.820 -0.001 0.000 2.067 103 A HA -0.129 4.191 4.320 0.000 0.000 0.219 103 A C 1.660 179.243 177.584 -0.001 0.000 1.158 103 A CA 1.269 53.306 52.037 -0.001 0.000 0.661 103 A CB -0.189 18.810 19.000 -0.002 0.000 0.801 103 A HN 0.468 nan 8.150 nan 0.000 0.452 104 Q N -1.582 118.218 119.800 -0.001 0.000 2.282 104 Q HA 0.312 4.652 4.340 0.000 0.000 0.206 104 Q C 1.253 177.252 176.000 -0.001 0.000 0.878 104 Q CA -0.119 55.683 55.803 -0.001 0.000 0.944 104 Q CB 0.335 29.072 28.738 -0.002 0.000 1.100 104 Q HN 0.635 nan 8.270 nan 0.000 0.509 105 L N 0.412 121.635 121.223 -0.000 0.000 2.592 105 L HA 0.005 4.345 4.340 0.000 0.000 0.227 105 L C 1.441 178.311 176.870 0.001 0.000 1.127 105 L CA 0.695 55.536 54.840 0.001 0.000 0.884 105 L CB 0.515 42.575 42.059 0.001 0.000 1.065 105 L HN 0.083 nan 8.230 nan 0.000 0.457 106 Q N -1.470 118.330 119.800 0.000 0.000 2.113 106 Q HA -0.006 4.334 4.340 0.000 0.000 0.225 106 Q C 1.446 177.446 176.000 -0.000 0.000 0.786 106 Q CA 0.182 55.986 55.803 0.000 0.000 0.989 106 Q CB 0.462 29.200 28.738 0.000 0.000 1.174 106 Q HN 0.429 nan 8.270 nan 0.000 0.470 107 E N 0.193 120.392 120.200 -0.001 0.000 2.140 107 E HA 0.024 4.374 4.350 0.000 0.000 0.191 107 E C 1.064 177.663 176.600 -0.002 0.000 0.973 107 E CA 1.196 57.595 56.400 -0.002 0.000 0.829 107 E CB 0.243 29.941 29.700 -0.003 0.000 0.781 107 E HN 0.639 nan 8.360 nan 0.000 0.466 108 I N -2.284 118.285 120.570 -0.001 0.000 3.891 108 I HA 0.427 4.597 4.170 0.000 0.000 0.331 108 I C 0.781 176.899 176.117 0.001 0.000 1.406 108 I CA -0.094 61.206 61.300 -0.000 0.000 1.139 108 I CB 0.942 38.942 38.000 0.000 0.000 1.056 108 I HN -0.015 nan 8.210 nan 0.000 0.399 109 A N 1.042 123.863 122.820 0.001 0.000 2.676 109 A HA 0.350 4.670 4.320 0.000 0.000 0.297 109 A C 1.002 178.587 177.584 0.002 0.000 1.132 109 A CA -0.198 51.840 52.037 0.002 0.000 0.972 109 A CB 0.152 19.153 19.000 0.002 0.000 1.197 109 A HN 0.494 nan 8.150 nan 0.000 0.524 110 Q N -1.931 117.869 119.800 0.001 0.000 1.977 110 Q HA 0.076 4.416 4.340 0.000 0.000 0.214 110 Q C 0.788 176.788 176.000 0.001 0.000 0.740 110 Q CA 0.911 56.715 55.803 0.001 0.000 0.893 110 Q CB 0.819 29.557 28.738 0.000 0.000 1.203 110 Q HN 0.402 nan 8.270 nan 0.000 0.436 111 T N -0.047 114.508 114.554 0.001 0.000 3.038 111 T HA 0.213 4.563 4.350 0.000 0.000 0.244 111 T C 0.127 174.828 174.700 0.003 0.000 1.016 111 T CA 0.152 62.253 62.100 0.001 0.000 1.098 111 T CB 0.313 69.180 68.868 -0.002 0.000 0.954 111 T HN -0.055 nan 8.240 nan 0.000 0.469 112 K N 2.393 122.796 120.400 0.004 0.000 2.150 112 K HA 0.574 4.894 4.320 0.000 0.000 0.261 112 K C -0.470 176.134 176.600 0.007 0.000 1.127 112 K CA -0.205 56.086 56.287 0.007 0.000 0.989 112 K CB 0.458 32.963 32.500 0.007 0.000 1.475 112 K HN 0.239 nan 8.250 nan 0.000 0.391 113 A N 1.804 124.628 122.820 0.008 0.000 2.134 113 A HA 0.432 4.752 4.320 0.000 0.000 0.229 113 A C -0.025 177.564 177.584 0.008 0.000 2.614 113 A CA 0.034 52.075 52.037 0.008 0.000 1.956 113 A CB -0.413 18.591 19.000 0.006 0.000 0.478 113 A HN 0.593 nan 8.150 nan 0.000 0.878 114 A N 0.147 122.973 122.820 0.010 0.000 1.485 114 A HA 0.373 4.693 4.320 0.000 0.000 0.211 114 A C 1.118 178.710 177.584 0.013 0.000 1.759 114 A CA 1.095 53.138 52.037 0.011 0.000 1.385 114 A CB -0.135 18.871 19.000 0.009 0.000 1.293 114 A HN 0.655 nan 8.150 nan 0.000 0.400 115 D N 0.414 120.823 120.400 0.016 0.000 2.340 115 D HA 0.148 4.788 4.640 0.000 0.000 0.220 115 D C 0.769 177.081 176.300 0.021 0.000 1.039 115 D CA 0.186 54.198 54.000 0.020 0.000 0.866 115 D CB -0.083 40.731 40.800 0.023 0.000 0.913 115 D HN 0.477 nan 8.370 nan 0.000 0.523 116 M N -0.062 119.549 119.600 0.018 0.000 2.527 116 M HA 0.222 4.702 4.480 0.000 0.000 0.283 116 M C -0.079 176.231 176.300 0.016 0.000 1.188 116 M CA -0.339 54.972 55.300 0.018 0.000 0.941 116 M CB 1.490 34.099 32.600 0.016 0.000 1.498 116 M HN -0.309 nan 8.290 nan 0.000 0.510 117 T N 0.820 115.383 114.554 0.015 0.000 3.281 117 T HA 0.372 4.722 4.350 0.000 0.000 0.359 117 T C 0.576 175.283 174.700 0.011 0.000 1.459 117 T CA -0.482 61.626 62.100 0.014 0.000 1.114 117 T CB -0.051 68.826 68.868 0.014 0.000 1.162 117 T HN 0.884 nan 8.240 nan 0.000 0.665 118 G N 0.717 109.523 108.800 0.010 0.000 2.834 118 G HA2 0.540 4.500 3.960 0.000 0.000 0.204 118 G HA3 0.540 4.500 3.960 0.000 0.000 0.204 118 G C 0.781 175.685 174.900 0.008 0.000 1.176 118 G CA 0.509 45.615 45.100 0.009 0.000 0.818 118 G HN 0.880 nan 8.290 nan 0.000 0.638 119 A N 0.058 122.883 122.820 0.008 0.000 4.793 119 A HA -0.180 4.140 4.320 0.000 0.000 0.289 119 A C 0.408 177.996 177.584 0.006 0.000 2.136 119 A CA 1.136 53.176 52.037 0.007 0.000 0.718 119 A CB -1.899 17.104 19.000 0.006 0.000 1.188 119 A HN 0.426 nan 8.150 nan 0.000 0.343 120 D N 0.182 120.585 120.400 0.005 0.000 2.372 120 D HA 0.446 5.086 4.640 0.000 0.000 0.243 120 D C 0.993 177.295 176.300 0.004 0.000 1.297 120 D CA 0.476 54.479 54.000 0.004 0.000 0.958 120 D CB -0.001 40.802 40.800 0.004 0.000 1.114 120 D HN 0.526 nan 8.370 nan 0.000 0.496 121 I N 0.466 121.039 120.570 0.004 0.000 3.780 121 I HA -0.007 4.163 4.170 0.000 0.000 0.312 121 I C 0.810 176.930 176.117 0.004 0.000 1.377 121 I CA 0.449 61.751 61.300 0.004 0.000 1.224 121 I CB -0.263 37.739 38.000 0.003 0.000 1.110 121 I HN 0.143 nan 8.210 nan 0.000 0.418 122 E N 0.937 121.139 120.200 0.004 0.000 2.541 122 E HA 0.254 4.604 4.350 0.000 0.000 0.219 122 E C 1.516 178.119 176.600 0.005 0.000 0.922 122 E CA 0.127 56.529 56.400 0.004 0.000 1.095 122 E CB 0.747 30.450 29.700 0.004 0.000 1.112 122 E HN 0.374 nan 8.360 nan 0.000 0.516 123 A N -0.323 122.500 122.820 0.005 0.000 2.508 123 A HA 0.320 4.640 4.320 0.000 0.000 0.257 123 A C 1.334 178.923 177.584 0.007 0.000 1.226 123 A CA -0.029 52.012 52.037 0.006 0.000 0.947 123 A CB 0.021 19.025 19.000 0.007 0.000 1.079 123 A HN 0.104 nan 8.150 nan 0.000 0.531 124 M N -0.986 118.618 119.600 0.006 0.000 2.940 124 M HA 0.034 4.514 4.480 0.000 0.000 0.248 124 M C 2.376 178.680 176.300 0.006 0.000 1.379 124 M CA 1.671 56.975 55.300 0.006 0.000 1.262 124 M CB -0.396 32.207 32.600 0.006 0.000 1.201 124 M HN 0.405 nan 8.290 nan 0.000 0.553 125 T N -0.507 114.050 114.554 0.005 0.000 2.701 125 T HA -0.042 4.308 4.350 0.000 0.000 0.263 125 T C 1.897 176.599 174.700 0.004 0.000 1.040 125 T CA 0.945 63.047 62.100 0.004 0.000 1.147 125 T CB -0.588 68.282 68.868 0.003 0.000 0.865 125 T HN 0.246 nan 8.240 nan 0.000 0.426 126 R N 1.245 121.747 120.500 0.004 0.000 2.249 126 R HA 0.044 4.384 4.340 0.000 0.000 0.230 126 R C 2.674 178.977 176.300 0.005 0.000 1.121 126 R CA 1.127 57.230 56.100 0.004 0.000 0.997 126 R CB -0.482 29.821 30.300 0.004 0.000 0.867 126 R HN 0.395 nan 8.270 nan 0.000 0.465 127 S N 0.519 116.223 115.700 0.006 0.000 2.474 127 S HA 0.008 4.478 4.470 0.000 0.000 0.235 127 S C 1.593 176.197 174.600 0.007 0.000 0.997 127 S CA 0.635 58.839 58.200 0.007 0.000 0.949 127 S CB 0.080 63.285 63.200 0.008 0.000 0.766 127 S HN 0.216 nan 8.310 nan 0.000 0.517 128 I N 0.784 121.357 120.570 0.006 0.000 3.645 128 I HA 0.157 4.327 4.170 0.000 0.000 0.300 128 I C 1.737 177.856 176.117 0.004 0.000 1.260 128 I CA 0.409 61.712 61.300 0.005 0.000 1.365 128 I CB -1.097 36.905 38.000 0.004 0.000 1.077 128 I HN 0.267 nan 8.210 nan 0.000 0.439 129 E N 1.385 121.587 120.200 0.004 0.000 2.358 129 E HA -0.031 4.319 4.350 0.000 0.000 0.195 129 E C 2.175 178.778 176.600 0.004 0.000 1.010 129 E CA 0.863 57.266 56.400 0.004 0.000 0.856 129 E CB 0.074 29.776 29.700 0.003 0.000 0.795 129 E HN 0.531 nan 8.360 nan 0.000 0.504 130 G N 1.109 109.912 108.800 0.005 0.000 2.492 130 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 130 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 130 G C 1.674 176.578 174.900 0.006 0.000 1.147 130 G CA 0.947 46.051 45.100 0.005 0.000 0.809 130 G HN 0.310 nan 8.290 nan 0.000 0.533 131 T N -1.714 112.844 114.554 0.006 0.000 3.194 131 T HA 0.540 4.891 4.350 0.000 0.000 0.251 131 T C 1.864 176.567 174.700 0.005 0.000 1.132 131 T CA 1.139 63.243 62.100 0.006 0.000 1.028 131 T CB 0.347 69.219 68.868 0.007 0.000 0.976 131 T HN 0.212 nan 8.240 nan 0.000 0.535 132 A N 1.855 124.678 122.820 0.004 0.000 1.970 132 A HA 0.383 4.703 4.320 0.000 0.000 0.204 132 A C 2.239 179.825 177.584 0.003 0.000 1.325 132 A CA -0.227 51.812 52.037 0.004 0.000 0.767 132 A CB -0.043 18.959 19.000 0.003 0.000 0.949 132 A HN 0.420 nan 8.150 nan 0.000 0.481 133 R N 0.621 121.123 120.500 0.004 0.000 2.343 133 R HA 0.126 4.466 4.340 0.000 0.000 0.202 133 R C 1.375 177.677 176.300 0.004 0.000 1.023 133 R CA 0.591 56.693 56.100 0.003 0.000 1.084 133 R CB -0.090 30.212 30.300 0.003 0.000 0.956 133 R HN 0.481 nan 8.270 nan 0.000 0.478 134 S N 1.355 117.058 115.700 0.004 0.000 2.315 134 S HA -0.076 4.394 4.470 0.000 0.000 0.211 134 S C 1.980 176.582 174.600 0.004 0.000 1.029 134 S CA 0.899 59.101 58.200 0.004 0.000 0.956 134 S CB -0.033 63.170 63.200 0.005 0.000 0.918 134 S HN 0.387 nan 8.310 nan 0.000 0.470 135 M N 0.766 120.368 119.600 0.004 0.000 2.358 135 M HA 0.177 4.657 4.480 0.000 0.000 0.264 135 M C 0.922 177.224 176.300 0.003 0.000 1.064 135 M CA 1.652 56.954 55.300 0.003 0.000 1.093 135 M CB -0.677 31.925 32.600 0.003 0.000 1.401 135 M HN 0.386 nan 8.290 nan 0.000 0.440 136 G N 2.025 110.827 108.800 0.003 0.000 2.857 136 G HA2 0.068 4.028 3.960 0.000 0.000 0.166 136 G HA3 0.068 4.028 3.960 0.000 0.000 0.166 136 G C -0.722 174.179 174.900 0.002 0.000 1.060 136 G CA -0.528 44.574 45.100 0.002 0.000 0.976 136 G HN 0.398 nan 8.290 nan 0.000 0.549 137 L N -0.808 120.416 121.223 0.002 0.000 2.585 137 L HA 0.932 5.272 4.340 0.000 0.000 0.260 137 L C 1.268 178.139 176.870 0.002 0.000 1.085 137 L CA -0.882 53.959 54.840 0.002 0.000 0.913 137 L CB 1.407 43.467 42.059 0.002 0.000 1.638 137 L HN 0.540 nan 8.230 nan 0.000 0.531 138 V N -2.309 117.606 119.914 0.001 0.000 3.554 138 V HA 0.821 4.941 4.120 0.000 0.000 0.309 138 V C -0.670 175.424 176.094 0.001 0.000 1.435 138 V CA -0.218 62.083 62.300 0.001 0.000 0.978 138 V CB 1.569 33.393 31.823 0.001 0.000 1.144 138 V HN 0.594 nan 8.190 nan 0.000 0.479 139 V N -2.804 117.110 119.914 0.001 0.000 3.112 139 V HA 1.018 5.138 4.120 0.000 0.000 0.310 139 V C -1.009 175.085 176.094 0.001 0.000 1.364 139 V CA -0.229 62.072 62.300 0.001 0.000 1.058 139 V CB 1.633 33.457 31.823 0.001 0.000 1.079 139 V HN 1.554 nan 8.190 nan 0.000 0.463 140 E N 0.264 120.465 120.200 0.001 0.000 2.529 140 E HA 0.247 4.597 4.350 0.000 0.000 0.334 140 E C -0.883 175.717 176.600 0.001 0.000 1.071 140 E CA -0.244 56.157 56.400 0.001 0.000 0.656 140 E CB 0.032 29.733 29.700 0.000 0.000 1.364 140 E HN 0.847 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.400 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 54.000 54.000 0.001 0.000 0.868 141 D CB 0.000 40.800 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683