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 2obx_1_J DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.527 176.600 -0.122 0.000 1.382 10 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 10 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 11 T N 1.529 116.019 114.554 -0.107 0.000 2.794 11 T HA 0.581 4.932 4.350 0.001 0.000 0.280 11 T C -0.689 173.948 174.700 -0.105 0.000 0.987 11 T CA -0.563 61.459 62.100 -0.131 0.000 0.993 11 T CB 1.037 69.860 68.868 -0.076 0.000 0.939 11 T HN 0.283 nan 8.240 nan 0.000 0.449 12 V N 4.473 124.299 119.914 -0.147 0.000 2.439 12 V HA 0.444 4.565 4.120 0.001 0.000 0.282 12 V C 0.467 176.663 176.094 0.171 0.000 1.039 12 V CA -0.822 61.483 62.300 0.008 0.000 0.913 12 V CB 1.131 32.980 31.823 0.044 0.000 0.983 12 V HN 0.700 nan 8.190 nan 0.000 0.460 13 R N 3.649 124.246 120.500 0.161 0.000 2.346 13 R HA 0.609 4.949 4.340 0.001 0.000 0.311 13 R C -1.319 175.246 176.300 0.442 0.000 0.983 13 R CA -0.758 55.488 56.100 0.244 0.000 0.880 13 R CB 1.627 31.958 30.300 0.051 0.000 1.100 13 R HN 0.482 nan 8.270 nan 0.000 0.453 14 I N 2.098 122.936 120.570 0.446 0.000 2.377 14 I HA 0.318 4.489 4.170 0.001 0.000 0.293 14 I C 0.050 176.349 176.117 0.303 0.000 0.987 14 I CA -0.286 61.239 61.300 0.375 0.000 1.185 14 I CB 1.860 40.034 38.000 0.290 0.000 1.341 14 I HN 0.620 nan 8.210 nan 0.000 0.455 15 A N 6.065 128.880 122.820 -0.008 0.000 2.312 15 A HA 0.824 5.145 4.320 0.001 0.000 0.326 15 A C -0.767 176.781 177.584 -0.059 0.000 1.172 15 A CA -0.524 51.362 52.037 -0.252 0.000 0.821 15 A CB 0.965 19.356 19.000 -1.014 0.000 1.166 15 A HN 0.444 nan 8.150 nan 0.000 0.493 16 V N 2.823 122.788 119.914 0.084 0.000 2.495 16 V HA 0.413 4.534 4.120 0.001 0.000 0.298 16 V C -0.551 175.615 176.094 0.121 0.000 1.031 16 V CA -0.421 61.891 62.300 0.019 0.000 0.871 16 V CB 1.755 33.580 31.823 0.004 0.000 0.988 16 V HN 0.631 nan 8.190 nan 0.000 0.432 17 V N 6.591 126.529 119.914 0.040 0.000 2.326 17 V HA 0.500 4.620 4.120 0.001 0.000 0.281 17 V C 0.093 176.218 176.094 0.051 0.000 1.015 17 V CA -0.683 61.678 62.300 0.102 0.000 0.823 17 V CB 1.338 33.202 31.823 0.068 0.000 1.009 17 V HN 0.957 nan 8.190 nan 0.000 0.436 18 R N 4.052 124.597 120.500 0.074 0.000 2.387 18 R HA 0.875 5.215 4.340 0.001 0.000 0.314 18 R C -0.222 176.127 176.300 0.082 0.000 0.958 18 R CA -0.441 55.698 56.100 0.065 0.000 0.846 18 R CB 1.808 32.144 30.300 0.061 0.000 1.147 18 R HN 0.567 nan 8.270 nan 0.000 0.447 19 A N 2.934 125.816 122.820 0.103 0.000 2.351 19 A HA 0.247 4.567 4.320 0.001 0.000 0.257 19 A C 0.531 178.220 177.584 0.173 0.000 1.087 19 A CA -0.740 51.377 52.037 0.133 0.000 0.798 19 A CB 0.485 19.574 19.000 0.148 0.000 1.033 19 A HN 0.844 nan 8.150 nan 0.000 0.488 20 R N 0.274 120.890 120.500 0.194 0.000 2.276 20 R HA -0.011 4.329 4.340 0.001 0.000 0.196 20 R C -0.641 175.781 176.300 0.202 0.000 0.961 20 R CA -0.080 56.119 56.100 0.165 0.000 1.024 20 R CB -0.213 30.149 30.300 0.104 0.000 0.940 20 R HN 0.762 nan 8.270 nan 0.000 0.480 21 W N 2.371 123.693 121.300 0.038 0.000 2.193 21 W HA 0.014 4.675 4.660 0.001 0.000 0.338 21 W C 0.994 177.556 176.519 0.070 0.000 1.310 21 W CA 0.795 58.132 57.345 -0.014 0.000 1.243 21 W CB 0.138 29.608 29.460 0.017 0.000 1.165 21 W HN 0.321 nan 8.180 nan 0.000 0.566 22 H N 1.088 120.307 119.070 0.249 0.000 2.781 22 H HA -0.282 4.274 4.556 0.001 0.000 0.301 22 H C 1.563 176.961 175.328 0.116 0.000 1.124 22 H CA 0.921 57.088 56.048 0.199 0.000 1.154 22 H CB -1.610 28.321 29.762 0.282 0.000 1.355 22 H HN 0.620 nan 8.280 nan 0.000 0.385 23 A N 0.914 123.840 122.820 0.176 0.000 1.940 23 A HA -0.315 4.005 4.320 0.001 0.000 0.221 23 A C 2.403 180.058 177.584 0.117 0.000 1.190 23 A CA 2.343 54.459 52.037 0.132 0.000 0.647 23 A CB -0.377 18.679 19.000 0.093 0.000 0.821 23 A HN 0.700 nan 8.150 nan 0.000 0.457 24 D N 0.058 120.547 120.400 0.149 0.000 2.149 24 D HA -0.206 4.434 4.640 0.001 0.000 0.194 24 D C 1.816 178.218 176.300 0.169 0.000 1.001 24 D CA 1.988 56.110 54.000 0.204 0.000 0.849 24 D CB -0.314 40.652 40.800 0.276 0.000 0.939 24 D HN 0.557 nan 8.370 nan 0.000 0.449 25 I N 0.164 120.752 120.570 0.030 0.000 2.339 25 I HA -0.181 3.989 4.170 0.001 0.000 0.245 25 I C 2.773 178.719 176.117 -0.286 0.000 1.096 25 I CA 0.264 61.395 61.300 -0.281 0.000 1.408 25 I CB -0.079 37.492 38.000 -0.715 0.000 1.092 25 I HN -0.106 nan 8.210 nan 0.000 0.423 26 V N 1.057 120.891 119.914 -0.133 0.000 2.453 26 V HA -0.324 3.796 4.120 0.001 0.000 0.252 26 V C 1.782 177.956 176.094 0.134 0.000 1.068 26 V CA 1.963 64.348 62.300 0.141 0.000 1.070 26 V CB -0.714 31.210 31.823 0.168 0.000 0.664 26 V HN 0.425 nan 8.190 nan 0.000 0.461 27 D N -1.038 119.394 120.400 0.054 0.000 2.312 27 D HA -0.090 4.551 4.640 0.001 0.000 0.211 27 D C 2.302 178.588 176.300 -0.025 0.000 0.964 27 D CA 0.492 54.511 54.000 0.032 0.000 0.877 27 D CB -0.095 40.733 40.800 0.047 0.000 0.924 27 D HN 0.399 nan 8.370 nan 0.000 0.515 28 Q N -0.050 119.682 119.800 -0.112 0.000 2.123 28 Q HA -0.076 4.264 4.340 0.001 0.000 0.199 28 Q C 2.376 178.320 176.000 -0.092 0.000 0.966 28 Q CA 0.494 56.161 55.803 -0.226 0.000 0.845 28 Q CB -0.781 27.629 28.738 -0.546 0.000 0.907 28 Q HN 0.389 nan 8.270 nan 0.000 0.439 29 C N -0.040 119.265 119.300 0.009 0.000 2.446 29 C HA -0.037 4.423 4.460 0.001 0.000 0.277 29 C C 2.688 177.674 174.990 -0.007 0.000 1.275 29 C CA 0.564 59.554 59.018 -0.045 0.000 1.727 29 C CB -0.864 26.791 27.740 -0.141 0.000 2.010 29 C HN 0.263 nan 8.230 nan 0.000 0.486 30 V N 2.006 121.931 119.914 0.018 0.000 2.295 30 V HA -0.154 3.966 4.120 0.001 0.000 0.246 30 V C 2.968 179.120 176.094 0.096 0.000 1.049 30 V CA 2.557 64.886 62.300 0.048 0.000 1.024 30 V CB -1.048 30.798 31.823 0.039 0.000 0.648 30 V HN 0.824 nan 8.190 nan 0.000 0.447 31 S N 0.684 116.410 115.700 0.044 0.000 2.428 31 S HA -0.015 4.456 4.470 0.001 0.000 0.230 31 S C 1.933 176.546 174.600 0.021 0.000 1.014 31 S CA 1.157 59.376 58.200 0.031 0.000 0.957 31 S CB -0.209 62.994 63.200 0.005 0.000 0.784 31 S HN 0.541 nan 8.310 nan 0.000 0.499 32 A N 0.298 123.126 122.820 0.012 0.000 2.067 32 A HA 0.244 4.565 4.320 0.001 0.000 0.217 32 A C 1.781 179.382 177.584 0.027 0.000 1.156 32 A CA 0.666 52.697 52.037 -0.011 0.000 0.683 32 A CB -0.805 18.165 19.000 -0.051 0.000 0.808 32 A HN 0.605 nan 8.150 nan 0.000 0.455 33 F N 1.021 120.920 119.950 -0.084 0.000 2.098 33 F HA -0.053 4.475 4.527 0.001 0.000 0.294 33 F C 2.138 177.900 175.800 -0.064 0.000 1.107 33 F CA 2.009 59.959 58.000 -0.084 0.000 1.234 33 F CB -0.359 38.594 39.000 -0.079 0.000 1.002 33 F HN 0.317 nan 8.300 nan 0.000 0.472 34 E N 0.356 120.577 120.200 0.034 0.000 2.085 34 E HA -0.244 4.106 4.350 0.001 0.000 0.194 34 E C 2.335 178.868 176.600 -0.113 0.000 0.994 34 E CA 1.228 57.591 56.400 -0.062 0.000 0.801 34 E CB -0.493 29.231 29.700 0.041 0.000 0.743 34 E HN 0.501 nan 8.360 nan 0.000 0.453 35 A N 1.495 124.272 122.820 -0.070 0.000 1.858 35 A HA -0.224 4.097 4.320 0.001 0.000 0.216 35 A C 2.097 179.617 177.584 -0.106 0.000 1.190 35 A CA 1.321 53.317 52.037 -0.069 0.000 0.617 35 A CB -0.343 18.630 19.000 -0.045 0.000 0.827 35 A HN 0.073 nan 8.150 nan 0.000 0.443 36 E N -1.149 118.966 120.200 -0.142 0.000 2.106 36 E HA -0.168 4.183 4.350 0.001 0.000 0.192 36 E C 1.905 178.365 176.600 -0.232 0.000 0.984 36 E CA 1.238 57.539 56.400 -0.165 0.000 0.806 36 E CB -0.293 29.310 29.700 -0.161 0.000 0.750 36 E HN 0.545 nan 8.360 nan 0.000 0.458 37 M N 0.769 120.146 119.600 -0.371 0.000 2.139 37 M HA -0.092 4.388 4.480 0.001 0.000 0.260 37 M C 2.175 178.356 176.300 -0.198 0.000 1.078 37 M CA 1.985 57.029 55.300 -0.428 0.000 1.106 37 M CB -0.940 31.280 32.600 -0.633 0.000 1.275 37 M HN 0.041 nan 8.290 nan 0.000 0.425 38 A N -0.451 122.289 122.820 -0.133 0.000 2.093 38 A HA -0.253 4.068 4.320 0.001 0.000 0.222 38 A C 1.987 179.552 177.584 -0.031 0.000 1.162 38 A CA 2.343 54.355 52.037 -0.041 0.000 0.655 38 A CB -1.178 17.803 19.000 -0.032 0.000 0.805 38 A HN 0.698 nan 8.150 nan 0.000 0.461 39 D N 0.157 120.520 120.400 -0.062 0.000 2.106 39 D HA -0.077 4.563 4.640 0.001 0.000 0.203 39 D C 1.927 178.208 176.300 -0.032 0.000 0.977 39 D CA 1.578 55.551 54.000 -0.045 0.000 0.844 39 D CB -0.233 40.532 40.800 -0.058 0.000 1.002 39 D HN 0.590 nan 8.370 nan 0.000 0.461 40 I N -2.377 118.163 120.570 -0.051 0.000 3.251 40 I HA 0.239 4.409 4.170 0.001 0.000 0.277 40 I C 1.671 177.804 176.117 0.027 0.000 1.268 40 I CA 0.912 62.196 61.300 -0.028 0.000 1.449 40 I CB -0.074 37.891 38.000 -0.057 0.000 1.083 40 I HN -0.046 nan 8.210 nan 0.000 0.464 41 G N 0.589 109.426 108.800 0.062 0.000 3.062 41 G HA2 0.482 4.443 3.960 0.001 0.000 0.228 41 G HA3 0.482 4.443 3.960 0.001 0.000 0.228 41 G C 0.967 175.969 174.900 0.169 0.000 1.094 41 G CA 0.316 45.559 45.100 0.239 0.000 0.782 41 G HN 0.685 nan 8.290 nan 0.000 0.541 42 G N 1.173 110.021 108.800 0.081 0.000 2.574 42 G HA2 -0.327 3.634 3.960 0.001 0.000 0.282 42 G HA3 -0.327 3.634 3.960 0.001 0.000 0.282 42 G C 0.378 175.306 174.900 0.045 0.000 1.257 42 G CA 0.406 45.531 45.100 0.042 0.000 0.956 42 G HN 0.183 nan 8.290 nan 0.000 0.560 43 D N 1.463 121.868 120.400 0.009 0.000 2.324 43 D HA 0.352 4.993 4.640 0.001 0.000 0.235 43 D C 2.533 178.804 176.300 -0.049 0.000 1.095 43 D CA 1.429 55.426 54.000 -0.006 0.000 0.871 43 D CB -0.392 40.398 40.800 -0.017 0.000 0.906 43 D HN 0.754 nan 8.370 nan 0.000 0.522 44 R N 0.300 120.749 120.500 -0.085 0.000 2.075 44 R HA 0.033 4.373 4.340 0.001 0.000 0.232 44 R C 0.891 176.896 176.300 -0.492 0.000 1.126 44 R CA 0.944 56.846 56.100 -0.330 0.000 0.963 44 R CB -1.008 29.009 30.300 -0.471 0.000 0.858 44 R HN 0.163 nan 8.270 nan 0.000 0.435 45 F N -1.789 118.154 119.950 -0.012 0.000 2.594 45 F HA 0.770 5.298 4.527 0.001 0.000 0.335 45 F C 0.437 176.241 175.800 0.008 0.000 1.058 45 F CA -1.426 56.575 58.000 0.002 0.000 0.981 45 F CB 2.247 41.244 39.000 -0.005 0.000 1.289 45 F HN 0.278 nan 8.300 nan 0.000 0.490 46 A N 0.477 123.448 122.820 0.251 0.000 2.486 46 A HA 0.796 5.116 4.320 0.001 0.000 0.300 46 A C -1.811 175.896 177.584 0.205 0.000 1.048 46 A CA -0.703 51.433 52.037 0.165 0.000 0.696 46 A CB 1.395 20.464 19.000 0.115 0.000 1.278 46 A HN 0.500 nan 8.150 nan 0.000 0.405 47 V N 1.999 122.014 119.914 0.168 0.000 2.495 47 V HA 0.493 4.613 4.120 0.001 0.000 0.298 47 V C -1.069 175.139 176.094 0.190 0.000 1.031 47 V CA -0.684 61.740 62.300 0.206 0.000 0.871 47 V CB 1.832 33.763 31.823 0.180 0.000 0.988 47 V HN 0.845 nan 8.190 nan 0.000 0.432 48 D N 2.908 123.460 120.400 0.252 0.000 2.408 48 D HA 0.498 5.139 4.640 0.001 0.000 0.243 48 D C -0.545 175.785 176.300 0.051 0.000 1.075 48 D CA -0.135 53.965 54.000 0.168 0.000 0.832 48 D CB 2.281 43.347 40.800 0.444 0.000 1.162 48 D HN 0.257 nan 8.370 nan 0.000 0.515 49 V N 2.958 122.756 119.914 -0.192 0.000 2.481 49 V HA 0.474 4.595 4.120 0.001 0.000 0.286 49 V C -0.365 175.437 176.094 -0.486 0.000 1.042 49 V CA -0.493 61.712 62.300 -0.158 0.000 0.928 49 V CB 0.650 32.429 31.823 -0.073 0.000 0.986 49 V HN 0.319 nan 8.190 nan 0.000 0.462 50 F N 1.688 121.663 119.950 0.041 0.000 2.540 50 F HA 0.492 5.019 4.527 0.001 0.000 0.317 50 F C 0.045 175.881 175.800 0.059 0.000 1.104 50 F CA -0.962 57.089 58.000 0.084 0.000 0.913 50 F CB 1.709 40.802 39.000 0.154 0.000 1.170 50 F HN 0.398 nan 8.300 nan 0.000 0.450 51 D N 2.712 123.215 120.400 0.171 0.000 2.232 51 D HA 0.465 5.106 4.640 0.001 0.000 0.242 51 D C -0.684 175.620 176.300 0.006 0.000 1.093 51 D CA -0.005 54.043 54.000 0.081 0.000 0.845 51 D CB 2.355 43.187 40.800 0.053 0.000 1.124 51 D HN 0.140 nan 8.370 nan 0.000 0.467 52 V N 4.407 124.309 119.914 -0.019 0.000 2.656 52 V HA 0.176 4.296 4.120 0.001 0.000 0.307 52 V C -1.598 174.512 176.094 0.026 0.000 1.051 52 V CA -1.723 60.523 62.300 -0.089 0.000 0.893 52 V CB 2.448 34.183 31.823 -0.147 0.000 0.999 52 V HN 0.286 nan 8.190 nan 0.000 0.426 53 P HA -0.060 nan 4.420 nan 0.000 0.213 53 P C 0.522 177.971 177.300 0.249 0.000 1.176 53 P CA 1.463 64.645 63.100 0.137 0.000 0.919 53 P CB 0.177 31.950 31.700 0.122 0.000 0.791 54 G N -3.174 105.729 108.800 0.171 0.000 2.714 54 G HA2 0.478 4.439 3.960 0.001 0.000 0.292 54 G HA3 0.478 4.439 3.960 0.001 0.000 0.292 54 G C 0.627 175.548 174.900 0.035 0.000 1.308 54 G CA 0.037 45.194 45.100 0.094 0.000 0.964 54 G HN 0.144 nan 8.290 nan 0.000 0.484 55 A N -0.790 122.013 122.820 -0.027 0.000 2.024 55 A HA -0.085 4.236 4.320 0.001 0.000 0.220 55 A C 1.883 179.492 177.584 0.041 0.000 1.164 55 A CA 1.667 53.709 52.037 0.008 0.000 0.643 55 A CB -0.629 18.362 19.000 -0.015 0.000 0.806 55 A HN 0.715 nan 8.150 nan 0.000 0.451 56 Y N 0.458 120.703 120.300 -0.092 0.000 2.497 56 Y HA -0.049 4.501 4.550 0.001 0.000 0.292 56 Y C 1.605 177.482 175.900 -0.039 0.000 1.137 56 Y CA 1.670 59.731 58.100 -0.065 0.000 1.285 56 Y CB 0.065 38.479 38.460 -0.076 0.000 0.991 56 Y HN 0.381 nan 8.280 nan 0.000 0.556 57 E N -0.598 119.615 120.200 0.021 0.000 2.474 57 E HA 0.061 4.411 4.350 0.001 0.000 0.194 57 E C 1.967 178.534 176.600 -0.055 0.000 1.041 57 E CA 0.262 56.640 56.400 -0.036 0.000 0.874 57 E CB -0.113 29.574 29.700 -0.022 0.000 0.914 57 E HN 0.488 nan 8.360 nan 0.000 0.498 58 I N 1.266 121.808 120.570 -0.047 0.000 2.142 58 I HA -0.204 3.966 4.170 0.001 0.000 0.240 58 I C -0.776 175.323 176.117 -0.030 0.000 1.078 58 I CA 1.192 62.479 61.300 -0.021 0.000 1.343 58 I CB -1.155 36.832 38.000 -0.021 0.000 1.046 58 I HN 0.103 nan 8.210 nan 0.000 0.405 59 P HA -0.216 nan 4.420 nan 0.000 0.214 59 P C 1.852 179.112 177.300 -0.068 0.000 1.163 59 P CA 1.294 64.341 63.100 -0.088 0.000 0.889 59 P CB -0.031 31.588 31.700 -0.135 0.000 0.790 60 L N -1.561 119.620 121.223 -0.071 0.000 2.131 60 L HA -0.180 4.161 4.340 0.001 0.000 0.210 60 L C 2.211 179.084 176.870 0.005 0.000 1.092 60 L CA 2.049 56.866 54.840 -0.038 0.000 0.759 60 L CB -1.499 40.539 42.059 -0.035 0.000 0.903 60 L HN 0.003 nan 8.230 nan 0.000 0.435 61 H N -0.683 118.329 119.070 -0.096 0.000 2.357 61 H HA 0.060 4.616 4.556 0.001 0.000 0.301 61 H C 2.150 177.382 175.328 -0.160 0.000 1.082 61 H CA 1.446 57.426 56.048 -0.114 0.000 1.342 61 H CB -0.079 29.629 29.762 -0.090 0.000 1.389 61 H HN 0.434 nan 8.280 nan 0.000 0.511 62 A N 0.592 123.374 122.820 -0.064 0.000 1.902 62 A HA -0.183 4.137 4.320 0.001 0.000 0.217 62 A C 2.400 179.903 177.584 -0.134 0.000 1.181 62 A CA 1.707 53.665 52.037 -0.131 0.000 0.623 62 A CB -0.578 18.370 19.000 -0.087 0.000 0.818 62 A HN 0.451 nan 8.150 nan 0.000 0.443 63 R N -0.736 119.705 120.500 -0.098 0.000 2.073 63 R HA -0.126 4.214 4.340 0.001 0.000 0.234 63 R C 2.134 178.375 176.300 -0.098 0.000 1.134 63 R CA 2.153 58.204 56.100 -0.081 0.000 0.952 63 R CB -0.726 29.536 30.300 -0.062 0.000 0.850 63 R HN 0.462 nan 8.270 nan 0.000 0.433 64 T N 1.600 116.076 114.554 -0.130 0.000 2.720 64 T HA -0.133 4.217 4.350 0.001 0.000 0.268 64 T C 1.836 176.424 174.700 -0.186 0.000 1.037 64 T CA 1.500 63.510 62.100 -0.151 0.000 1.144 64 T CB -0.150 68.605 68.868 -0.188 0.000 0.864 64 T HN 0.172 nan 8.240 nan 0.000 0.444 65 L N 0.654 121.703 121.223 -0.289 0.000 2.027 65 L HA -0.035 4.305 4.340 0.001 0.000 0.206 65 L C 3.059 179.884 176.870 -0.076 0.000 1.074 65 L CA 1.165 55.827 54.840 -0.298 0.000 0.745 65 L CB -0.665 41.044 42.059 -0.583 0.000 0.898 65 L HN 0.234 nan 8.230 nan 0.000 0.433 66 A N -0.136 122.634 122.820 -0.083 0.000 1.940 66 A HA -0.221 4.099 4.320 0.001 0.000 0.219 66 A C 1.934 179.527 177.584 0.016 0.000 1.176 66 A CA 1.580 53.617 52.037 -0.000 0.000 0.631 66 A CB -0.493 18.491 19.000 -0.027 0.000 0.814 66 A HN 0.499 nan 8.150 nan 0.000 0.446 67 E N -0.125 120.064 120.200 -0.018 0.000 2.485 67 E HA -0.036 4.314 4.350 0.001 0.000 0.194 67 E C 1.189 177.786 176.600 -0.005 0.000 1.098 67 E CA 0.817 57.209 56.400 -0.013 0.000 0.878 67 E CB -0.298 29.386 29.700 -0.027 0.000 0.939 67 E HN 0.854 nan 8.360 nan 0.000 0.503 68 T N -3.417 111.146 114.554 0.015 0.000 3.040 68 T HA 0.199 4.549 4.350 0.001 0.000 0.250 68 T C 1.472 176.169 174.700 -0.006 0.000 1.058 68 T CA 0.171 62.276 62.100 0.010 0.000 0.988 68 T CB 0.472 69.359 68.868 0.032 0.000 0.993 68 T HN 0.164 nan 8.240 nan 0.000 0.519 69 G N 2.600 111.406 108.800 0.009 0.000 2.338 69 G HA2 -0.291 3.669 3.960 0.001 0.000 0.296 69 G HA3 -0.291 3.669 3.960 0.001 0.000 0.296 69 G C 0.610 175.469 174.900 -0.069 0.000 1.040 69 G CA 0.413 45.506 45.100 -0.011 0.000 1.004 69 G HN 0.637 nan 8.290 nan 0.000 0.509 70 R N -1.716 118.695 120.500 -0.147 0.000 2.517 70 R HA 0.235 4.575 4.340 0.001 0.000 0.265 70 R C -0.127 175.842 176.300 -0.553 0.000 0.921 70 R CA 0.053 55.918 56.100 -0.391 0.000 1.054 70 R CB 0.861 30.802 30.300 -0.598 0.000 1.340 70 R HN 0.455 nan 8.270 nan 0.000 0.551 71 Y N -0.566 119.751 120.300 0.028 0.000 2.429 71 Y HA 0.444 4.994 4.550 0.001 0.000 0.342 71 Y C 1.341 177.271 175.900 0.050 0.000 1.004 71 Y CA -0.946 57.185 58.100 0.050 0.000 1.075 71 Y CB 1.878 40.362 38.460 0.039 0.000 1.214 71 Y HN -0.045 nan 8.280 nan 0.000 0.455 72 G N 0.816 109.751 108.800 0.226 0.000 3.042 72 G HA2 0.476 4.437 3.960 0.001 0.000 0.212 72 G HA3 0.476 4.437 3.960 0.001 0.000 0.212 72 G C 0.012 175.003 174.900 0.150 0.000 1.166 72 G CA 0.620 45.818 45.100 0.163 0.000 0.767 72 G HN 0.815 nan 8.290 nan 0.000 0.546 73 A N -1.451 121.471 122.820 0.170 0.000 2.549 73 A HA 0.600 4.920 4.320 0.001 0.000 0.291 73 A C -1.850 175.773 177.584 0.065 0.000 1.034 73 A CA -0.420 51.678 52.037 0.101 0.000 0.655 73 A CB 0.922 19.977 19.000 0.091 0.000 1.299 73 A HN 0.533 nan 8.150 nan 0.000 0.427 74 V N 0.582 120.492 119.914 -0.006 0.000 2.789 74 V HA 0.722 4.842 4.120 0.001 0.000 0.311 74 V C -1.076 174.961 176.094 -0.095 0.000 1.073 74 V CA -0.533 61.719 62.300 -0.079 0.000 0.921 74 V CB 1.691 33.442 31.823 -0.121 0.000 1.009 74 V HN 1.083 nan 8.190 nan 0.000 0.426 75 L N 3.510 124.643 121.223 -0.150 0.000 2.319 75 L HA 0.903 5.243 4.340 0.001 0.000 0.281 75 L C 0.312 177.067 176.870 -0.192 0.000 1.005 75 L CA 0.188 54.885 54.840 -0.239 0.000 0.828 75 L CB 1.271 43.011 42.059 -0.531 0.000 1.227 75 L HN 0.770 nan 8.230 nan 0.000 0.415 76 G N 2.113 110.826 108.800 -0.145 0.000 2.332 76 G HA2 0.542 4.502 3.960 0.001 0.000 0.310 76 G HA3 0.542 4.502 3.960 0.001 0.000 0.310 76 G C -0.944 173.898 174.900 -0.097 0.000 1.123 76 G CA -0.271 44.774 45.100 -0.091 0.000 0.873 76 G HN 0.642 nan 8.290 nan 0.000 0.460 77 T N -0.420 114.103 114.554 -0.052 0.000 3.071 77 T HA 0.730 5.080 4.350 0.001 0.000 0.311 77 T C -0.502 174.252 174.700 0.090 0.000 1.042 77 T CA 0.321 62.410 62.100 -0.019 0.000 1.028 77 T CB 1.073 69.894 68.868 -0.079 0.000 1.068 77 T HN 1.611 nan 8.240 nan 0.000 0.451 78 A N 3.830 126.752 122.820 0.171 0.000 2.564 78 A HA 0.776 5.097 4.320 0.001 0.000 0.291 78 A C -2.060 175.766 177.584 0.403 0.000 1.102 78 A CA -0.802 51.385 52.037 0.249 0.000 0.660 78 A CB 1.093 20.183 19.000 0.151 0.000 1.283 78 A HN 0.871 nan 8.150 nan 0.000 0.430 79 F N 1.538 121.569 119.950 0.135 0.000 2.434 79 F HA 0.555 5.083 4.527 0.001 0.000 0.355 79 F C -0.915 174.881 175.800 -0.006 0.000 1.115 79 F CA -0.709 57.292 58.000 0.002 0.000 1.010 79 F CB 1.390 40.222 39.000 -0.281 0.000 1.234 79 F HN 0.356 nan 8.300 nan 0.000 0.439 80 V N 7.279 127.124 119.914 -0.115 0.000 2.328 80 V HA 0.419 4.539 4.120 0.001 0.000 0.278 80 V C -0.325 175.575 176.094 -0.324 0.000 1.021 80 V CA -0.525 61.678 62.300 -0.162 0.000 0.838 80 V CB 1.152 32.942 31.823 -0.055 0.000 0.999 80 V HN 0.549 nan 8.190 nan 0.000 0.447 81 V N 2.259 121.944 119.914 -0.381 0.000 3.074 81 V HA 0.700 4.820 4.120 0.001 0.000 0.314 81 V C -0.320 175.468 176.094 -0.510 0.000 1.117 81 V CA -1.096 60.886 62.300 -0.530 0.000 1.014 81 V CB 2.338 33.779 31.823 -0.637 0.000 1.057 81 V HN 0.671 nan 8.190 nan 0.000 0.438 82 N N 2.020 120.244 118.700 -0.793 0.000 2.415 82 N HA 0.394 5.135 4.740 0.001 0.000 0.246 82 N C 0.853 176.261 175.510 -0.170 0.000 1.078 82 N CA 0.395 53.083 53.050 -0.605 0.000 0.942 82 N CB 1.126 39.240 38.487 -0.621 0.000 1.140 82 N HN 1.085 nan 8.380 nan 0.000 0.501 83 G N 1.614 110.393 108.800 -0.034 0.000 3.088 83 G HA2 0.254 4.214 3.960 0.001 0.000 0.212 83 G HA3 0.254 4.214 3.960 0.001 0.000 0.212 83 G C 0.948 175.821 174.900 -0.044 0.000 1.173 83 G CA 0.023 45.147 45.100 0.039 0.000 0.779 83 G HN 1.002 nan 8.290 nan 0.000 0.540 84 G N -0.315 108.438 108.800 -0.078 0.000 2.162 84 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 84 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 84 G C 0.970 175.793 174.900 -0.129 0.000 0.976 84 G CA 0.676 45.709 45.100 -0.112 0.000 0.655 84 G HN 0.481 nan 8.290 nan 0.000 0.533 85 I N -2.179 118.294 120.570 -0.162 0.000 3.873 85 I HA 0.317 4.487 4.170 0.001 0.000 0.284 85 I C 0.851 176.715 176.117 -0.421 0.000 1.186 85 I CA -0.002 61.082 61.300 -0.360 0.000 1.362 85 I CB 0.363 38.023 38.000 -0.567 0.000 1.432 85 I HN 0.128 nan 8.210 nan 0.000 0.454 86 Y N 0.814 121.140 120.300 0.044 0.000 2.587 86 Y HA 0.509 5.059 4.550 0.001 0.000 0.337 86 Y C 0.127 176.066 175.900 0.065 0.000 1.065 86 Y CA -1.153 56.980 58.100 0.055 0.000 1.126 86 Y CB 0.911 39.406 38.460 0.058 0.000 1.279 86 Y HN -0.212 nan 8.280 nan 0.000 0.489 87 R N 1.876 122.528 120.500 0.253 0.000 2.438 87 R HA 0.085 4.426 4.340 0.001 0.000 0.287 87 R C 0.307 176.654 176.300 0.077 0.000 1.077 87 R CA -0.231 55.933 56.100 0.107 0.000 1.034 87 R CB 0.430 30.725 30.300 -0.008 0.000 0.993 87 R HN 0.869 nan 8.270 nan 0.000 0.459 88 H N 1.109 120.096 119.070 -0.138 0.000 2.750 88 H HA 0.115 4.671 4.556 0.001 0.000 0.263 88 H C 0.344 175.548 175.328 -0.207 0.000 0.964 88 H CA 0.083 56.045 56.048 -0.143 0.000 1.205 88 H CB 0.368 30.055 29.762 -0.124 0.000 1.454 88 H HN 0.513 nan 8.280 nan 0.000 0.503 89 E N 1.126 120.777 120.200 -0.915 0.000 2.204 89 E HA -0.050 4.300 4.350 0.001 0.000 0.195 89 E C 1.450 177.785 176.600 -0.441 0.000 0.990 89 E CA 1.230 57.175 56.400 -0.758 0.000 0.821 89 E CB -0.496 28.747 29.700 -0.761 0.000 0.750 89 E HN 0.479 nan 8.360 nan 0.000 0.477 90 F N -0.226 119.645 119.950 -0.131 0.000 2.146 90 F HA -0.147 4.380 4.527 0.000 0.000 0.298 90 F C 2.203 177.979 175.800 -0.039 0.000 1.096 90 F CA 0.372 58.329 58.000 -0.073 0.000 1.275 90 F CB -0.318 38.642 39.000 -0.066 0.000 1.008 90 F HN -0.098 nan 8.300 nan 0.000 0.480 91 V N 0.106 120.079 119.914 0.098 0.000 2.323 91 V HA -0.259 3.861 4.120 0.001 0.000 0.244 91 V C 2.571 178.712 176.094 0.078 0.000 1.041 91 V CA 1.662 64.019 62.300 0.096 0.000 1.025 91 V CB -1.107 30.701 31.823 -0.025 0.000 0.656 91 V HN 0.349 nan 8.190 nan 0.000 0.451 92 A N -0.557 122.252 122.820 -0.017 0.000 1.859 92 A HA -0.307 4.014 4.320 0.001 0.000 0.217 92 A C 2.559 180.137 177.584 -0.010 0.000 1.198 92 A CA 2.603 54.622 52.037 -0.031 0.000 0.629 92 A CB -1.166 17.777 19.000 -0.094 0.000 0.830 92 A HN 0.472 nan 8.150 nan 0.000 0.446 93 S N -0.602 115.087 115.700 -0.019 0.000 2.372 93 S HA -0.152 4.319 4.470 0.001 0.000 0.227 93 S C 2.039 176.660 174.600 0.034 0.000 1.044 93 S CA 1.888 60.093 58.200 0.008 0.000 1.050 93 S CB -0.484 62.736 63.200 0.032 0.000 0.901 93 S HN 0.943 nan 8.310 nan 0.000 0.447 94 A N -0.107 122.758 122.820 0.074 0.000 2.167 94 A HA 0.176 4.496 4.320 0.001 0.000 0.214 94 A C 2.091 179.679 177.584 0.005 0.000 1.151 94 A CA 0.973 53.050 52.037 0.066 0.000 0.735 94 A CB -0.296 18.797 19.000 0.156 0.000 0.802 94 A HN 0.449 nan 8.150 nan 0.000 0.467 95 V N 0.114 120.035 119.914 0.012 0.000 2.500 95 V HA -0.105 4.015 4.120 0.001 0.000 0.243 95 V C 2.272 178.347 176.094 -0.031 0.000 1.039 95 V CA 1.110 63.393 62.300 -0.029 0.000 1.053 95 V CB -0.398 31.424 31.823 -0.002 0.000 0.695 95 V HN 0.483 nan 8.190 nan 0.000 0.463 96 I N 0.502 121.062 120.570 -0.017 0.000 2.394 96 I HA -0.160 4.010 4.170 0.001 0.000 0.251 96 I C 2.115 178.220 176.117 -0.021 0.000 1.136 96 I CA 1.544 62.833 61.300 -0.019 0.000 1.425 96 I CB -1.150 36.841 38.000 -0.015 0.000 1.079 96 I HN 0.330 nan 8.210 nan 0.000 0.425 97 D N 0.882 121.272 120.400 -0.017 0.000 2.137 97 D HA -0.048 4.592 4.640 0.001 0.000 0.202 97 D C 2.325 178.606 176.300 -0.031 0.000 0.970 97 D CA 1.366 55.355 54.000 -0.017 0.000 0.837 97 D CB -0.446 40.350 40.800 -0.006 0.000 0.981 97 D HN 0.298 nan 8.370 nan 0.000 0.475 98 G N 0.749 109.521 108.800 -0.046 0.000 2.476 98 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 98 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 98 G C 1.638 176.502 174.900 -0.060 0.000 1.164 98 G CA 0.782 45.841 45.100 -0.068 0.000 0.768 98 G HN 0.207 nan 8.290 nan 0.000 0.560 99 M N -0.652 118.916 119.600 -0.054 0.000 2.175 99 M HA 0.032 4.513 4.480 0.001 0.000 0.264 99 M C 2.543 178.820 176.300 -0.039 0.000 1.063 99 M CA 1.389 56.660 55.300 -0.049 0.000 1.119 99 M CB -0.244 32.328 32.600 -0.047 0.000 1.377 99 M HN 0.324 nan 8.290 nan 0.000 0.415 100 M N 1.057 120.638 119.600 -0.032 0.000 2.159 100 M HA -0.175 4.305 4.480 0.001 0.000 0.263 100 M C 1.728 178.014 176.300 -0.024 0.000 1.063 100 M CA 1.737 57.022 55.300 -0.024 0.000 1.110 100 M CB -0.750 31.838 32.600 -0.019 0.000 1.374 100 M HN 0.198 nan 8.290 nan 0.000 0.411 101 N N -0.137 118.547 118.700 -0.028 0.000 2.171 101 N HA -0.098 4.643 4.740 0.001 0.000 0.184 101 N C 1.550 177.042 175.510 -0.029 0.000 1.021 101 N CA 1.660 54.694 53.050 -0.027 0.000 0.854 101 N CB -0.187 38.282 38.487 -0.030 0.000 0.994 101 N HN 0.340 nan 8.380 nan 0.000 0.426 102 V N 2.211 122.103 119.914 -0.037 0.000 2.343 102 V HA -0.249 3.871 4.120 0.001 0.000 0.247 102 V C 2.689 178.765 176.094 -0.030 0.000 1.051 102 V CA 2.201 64.478 62.300 -0.038 0.000 1.036 102 V CB -0.685 31.108 31.823 -0.049 0.000 0.654 102 V HN 0.566 nan 8.190 nan 0.000 0.451 103 Q N -0.268 119.516 119.800 -0.027 0.000 2.119 103 Q HA -0.128 4.212 4.340 0.001 0.000 0.201 103 Q C 2.172 178.165 176.000 -0.013 0.000 0.972 103 Q CA 1.690 57.482 55.803 -0.019 0.000 0.847 103 Q CB -0.434 28.294 28.738 -0.017 0.000 0.903 103 Q HN 0.522 nan 8.270 nan 0.000 0.433 104 L N 1.725 122.939 121.223 -0.014 0.000 2.093 104 L HA -0.133 4.208 4.340 0.001 0.000 0.208 104 L C 2.824 179.688 176.870 -0.010 0.000 1.085 104 L CA 1.444 56.278 54.840 -0.010 0.000 0.755 104 L CB -0.463 41.589 42.059 -0.011 0.000 0.904 104 L HN 0.449 nan 8.230 nan 0.000 0.435 105 S N -1.397 114.295 115.700 -0.014 0.000 2.377 105 S HA -0.147 4.324 4.470 0.001 0.000 0.223 105 S C 1.983 176.576 174.600 -0.011 0.000 1.030 105 S CA 1.202 59.394 58.200 -0.013 0.000 0.970 105 S CB -0.701 62.489 63.200 -0.017 0.000 0.830 105 S HN 0.528 nan 8.310 nan 0.000 0.473 106 T N -2.730 111.816 114.554 -0.012 0.000 3.035 106 T HA 0.452 4.803 4.350 0.001 0.000 0.259 106 T C 1.811 176.510 174.700 -0.002 0.000 1.078 106 T CA 1.056 63.151 62.100 -0.009 0.000 1.132 106 T CB -0.458 68.402 68.868 -0.012 0.000 0.900 106 T HN 1.248 nan 8.240 nan 0.000 0.480 107 G N 0.650 109.449 108.800 -0.001 0.000 2.217 107 G HA2 -0.234 3.727 3.960 0.001 0.000 0.246 107 G HA3 -0.234 3.727 3.960 0.001 0.000 0.246 107 G C 0.104 175.010 174.900 0.010 0.000 0.990 107 G CA -0.005 45.097 45.100 0.004 0.000 0.627 107 G HN 0.741 nan 8.290 nan 0.000 0.522 108 V N 2.783 122.704 119.914 0.011 0.000 2.488 108 V HA 0.414 4.535 4.120 0.001 0.000 0.277 108 V C -1.416 174.686 176.094 0.014 0.000 1.046 108 V CA -1.253 61.060 62.300 0.022 0.000 0.986 108 V CB 1.323 33.163 31.823 0.028 0.000 0.989 108 V HN 0.122 nan 8.190 nan 0.000 0.475 109 P HA 0.153 nan 4.420 nan 0.000 0.269 109 P C -0.858 176.441 177.300 -0.001 0.000 1.209 109 P CA 0.054 63.161 63.100 0.012 0.000 0.776 109 P CB 0.546 32.260 31.700 0.023 0.000 0.876 110 V N 4.573 124.477 119.914 -0.016 0.000 2.398 110 V HA 0.190 4.311 4.120 0.001 0.000 0.282 110 V C -0.114 175.955 176.094 -0.041 0.000 1.014 110 V CA -0.546 61.733 62.300 -0.035 0.000 0.838 110 V CB 0.988 32.785 31.823 -0.042 0.000 1.018 110 V HN 0.348 nan 8.190 nan 0.000 0.432 111 L N 3.124 124.316 121.223 -0.051 0.000 2.371 111 L HA 0.484 4.825 4.340 0.001 0.000 0.272 111 L C 0.727 177.544 176.870 -0.088 0.000 1.124 111 L CA 0.706 55.510 54.840 -0.060 0.000 0.816 111 L CB 1.491 43.517 42.059 -0.055 0.000 1.129 111 L HN 0.635 nan 8.230 nan 0.000 0.448 112 S N 1.523 117.177 115.700 -0.077 0.000 2.433 112 S HA 0.733 5.203 4.470 0.001 0.000 0.310 112 S C 0.171 174.709 174.600 -0.103 0.000 1.097 112 S CA -0.235 57.917 58.200 -0.081 0.000 1.103 112 S CB 0.904 64.073 63.200 -0.052 0.000 0.992 112 S HN 0.697 nan 8.310 nan 0.000 0.469 113 A N 4.679 127.424 122.820 -0.126 0.000 2.643 113 A HA 0.457 4.778 4.320 0.001 0.000 0.295 113 A C -0.297 177.232 177.584 -0.093 0.000 1.065 113 A CA -0.254 51.680 52.037 -0.170 0.000 0.986 113 A CB 0.287 19.135 19.000 -0.254 0.000 1.212 113 A HN 0.654 nan 8.150 nan 0.000 0.516 114 V N 2.644 122.540 119.914 -0.030 0.000 2.258 114 V HA 0.221 4.341 4.120 0.001 0.000 0.258 114 V C -0.499 175.636 176.094 0.070 0.000 1.121 114 V CA -0.262 62.063 62.300 0.041 0.000 0.942 114 V CB 0.325 32.158 31.823 0.016 0.000 1.170 114 V HN 0.390 nan 8.190 nan 0.000 0.487 115 L N 3.767 125.091 121.223 0.168 0.000 2.379 115 L HA 0.615 4.956 4.340 0.001 0.000 0.269 115 L C 0.506 177.480 176.870 0.175 0.000 1.084 115 L CA 0.326 55.289 54.840 0.205 0.000 0.802 115 L CB 1.447 43.710 42.059 0.340 0.000 1.175 115 L HN 0.425 nan 8.230 nan 0.000 0.448 116 T N 3.513 118.104 114.554 0.061 0.000 2.965 116 T HA 0.471 4.822 4.350 0.001 0.000 0.306 116 T C -2.363 172.274 174.700 -0.104 0.000 0.991 116 T CA -0.748 61.309 62.100 -0.071 0.000 1.001 116 T CB 1.979 70.832 68.868 -0.024 0.000 0.984 116 T HN 0.424 nan 8.240 nan 0.000 0.446 117 P HA 0.383 nan 4.420 nan 0.000 0.279 117 P C 0.594 177.804 177.300 -0.151 0.000 1.252 117 P CA -0.470 62.540 63.100 -0.150 0.000 0.811 117 P CB 1.163 32.686 31.700 -0.295 0.000 1.035 118 H N 0.817 119.900 119.070 0.023 0.000 2.319 118 H HA -0.031 4.526 4.556 0.001 0.000 0.299 118 H C 0.176 175.479 175.328 -0.041 0.000 1.092 118 H CA 1.439 57.489 56.048 0.004 0.000 1.302 118 H CB -0.089 29.677 29.762 0.007 0.000 1.373 118 H HN 0.541 nan 8.280 nan 0.000 0.497 119 N N -1.029 117.696 118.700 0.041 0.000 2.310 119 N HA 0.209 4.949 4.740 0.001 0.000 0.292 119 N C -1.810 173.557 175.510 -0.239 0.000 1.049 119 N CA -0.511 52.485 53.050 -0.091 0.000 0.849 119 N CB 2.292 40.695 38.487 -0.140 0.000 1.532 119 N HN 0.051 nan 8.380 nan 0.000 0.479 120 Y N 0.985 121.142 120.300 -0.238 0.000 2.301 120 Y HA 0.294 4.844 4.550 0.001 0.000 0.325 120 Y C -0.698 175.398 175.900 0.327 0.000 1.103 120 Y CA -0.434 57.582 58.100 -0.140 0.000 1.182 120 Y CB 0.635 38.875 38.460 -0.367 0.000 1.139 120 Y HN 0.786 nan 8.280 nan 0.000 0.443 121 H N 2.916 121.945 119.070 -0.069 0.000 2.542 121 H HA 0.130 4.687 4.556 0.001 0.000 0.283 121 H C 0.080 175.238 175.328 -0.283 0.000 1.059 121 H CA 0.187 56.160 56.048 -0.125 0.000 1.162 121 H CB 0.573 30.323 29.762 -0.020 0.000 1.539 121 H HN 0.755 nan 8.280 nan 0.000 0.543 122 D N 1.830 121.861 120.400 -0.615 0.000 2.708 122 D HA -0.171 4.469 4.640 0.001 0.000 0.236 122 D C 0.357 176.611 176.300 -0.077 0.000 1.146 122 D CA 0.822 54.651 54.000 -0.286 0.000 0.662 122 D CB -0.643 40.191 40.800 0.056 0.000 1.059 122 D HN 0.509 nan 8.370 nan 0.000 0.428 123 S N -1.676 113.957 115.700 -0.111 0.000 2.607 123 S HA 0.753 5.223 4.470 0.001 0.000 0.272 123 S C 1.716 176.316 174.600 -0.001 0.000 1.166 123 S CA -0.152 57.993 58.200 -0.091 0.000 1.021 123 S CB 1.135 64.200 63.200 -0.226 0.000 1.113 123 S HN 0.359 nan 8.310 nan 0.000 0.531 124 A N 0.291 123.104 122.820 -0.011 0.000 1.903 124 A HA 0.107 4.427 4.320 0.001 0.000 0.213 124 A C 1.985 179.640 177.584 0.118 0.000 1.185 124 A CA 1.152 53.218 52.037 0.049 0.000 0.628 124 A CB -1.207 17.800 19.000 0.011 0.000 0.830 124 A HN 0.804 nan 8.150 nan 0.000 0.446 125 E N 0.084 120.314 120.200 0.049 0.000 2.023 125 E HA -0.177 4.173 4.350 0.001 0.000 0.196 125 E C 1.772 178.550 176.600 0.296 0.000 1.003 125 E CA 1.866 58.329 56.400 0.105 0.000 0.809 125 E CB -0.637 29.058 29.700 -0.008 0.000 0.755 125 E HN 0.831 nan 8.360 nan 0.000 0.449 126 H N -0.707 118.507 119.070 0.240 0.000 2.253 126 H HA -0.152 4.405 4.556 0.001 0.000 0.296 126 H C 2.307 178.073 175.328 0.730 0.000 1.074 126 H CA 1.298 57.631 56.048 0.475 0.000 1.263 126 H CB -0.244 29.672 29.762 0.257 0.000 1.363 126 H HN 0.268 nan 8.280 nan 0.000 0.489 127 H N 1.060 120.523 119.070 0.656 0.000 2.357 127 H HA -0.221 4.336 4.556 0.001 0.000 0.296 127 H C 2.519 178.105 175.328 0.430 0.000 1.108 127 H CA 2.397 58.806 56.048 0.601 0.000 1.273 127 H CB 0.087 30.063 29.762 0.357 0.000 1.367 127 H HN 0.416 nan 8.280 nan 0.000 0.498 128 R N 0.501 121.224 120.500 0.372 0.000 2.075 128 R HA -0.084 4.257 4.340 0.001 0.000 0.226 128 R C 2.407 178.826 176.300 0.199 0.000 1.114 128 R CA 1.220 57.462 56.100 0.237 0.000 0.972 128 R CB -1.735 28.690 30.300 0.208 0.000 0.869 128 R HN 0.461 nan 8.270 nan 0.000 0.437 129 F N 0.603 120.622 119.950 0.115 0.000 2.095 129 F HA -0.064 4.464 4.527 0.001 0.000 0.298 129 F C 1.854 177.543 175.800 -0.186 0.000 1.104 129 F CA 1.829 59.782 58.000 -0.079 0.000 1.232 129 F CB -0.185 38.669 39.000 -0.243 0.000 0.987 129 F HN 0.175 nan 8.300 nan 0.000 0.475 130 F N -1.404 118.622 119.950 0.126 0.000 2.416 130 F HA -0.035 4.493 4.527 0.001 0.000 0.296 130 F C 2.134 177.775 175.800 -0.264 0.000 1.099 130 F CA 0.775 58.708 58.000 -0.112 0.000 1.427 130 F CB -0.991 37.829 39.000 -0.300 0.000 1.079 130 F HN 0.031 nan 8.300 nan 0.000 0.536 131 F N 1.394 121.217 119.950 -0.212 0.000 2.161 131 F HA -0.189 4.339 4.527 0.001 0.000 0.300 131 F C 2.136 177.858 175.800 -0.131 0.000 1.089 131 F CA 1.789 59.637 58.000 -0.254 0.000 1.282 131 F CB -0.293 38.534 39.000 -0.288 0.000 1.010 131 F HN -0.028 nan 8.300 nan 0.000 0.485 132 E N -1.254 118.930 120.200 -0.028 0.000 2.033 132 E HA -0.210 4.140 4.350 0.001 0.000 0.189 132 E C 2.184 178.672 176.600 -0.187 0.000 0.979 132 E CA 0.842 57.175 56.400 -0.113 0.000 0.802 132 E CB -0.594 29.054 29.700 -0.086 0.000 0.763 132 E HN 0.498 nan 8.360 nan 0.000 0.449 133 H N -0.454 118.378 119.070 -0.397 0.000 2.457 133 H HA -0.130 4.427 4.556 0.001 0.000 0.297 133 H C 1.652 176.931 175.328 -0.082 0.000 1.092 133 H CA 0.945 56.793 56.048 -0.334 0.000 1.309 133 H CB 0.090 29.507 29.762 -0.575 0.000 1.382 133 H HN 0.123 nan 8.280 nan 0.000 0.535 134 F N 0.556 120.366 119.950 -0.233 0.000 2.451 134 F HA -0.121 4.407 4.527 0.001 0.000 0.299 134 F C 2.514 178.160 175.800 -0.257 0.000 1.101 134 F CA 0.987 58.846 58.000 -0.234 0.000 1.436 134 F CB -0.344 38.490 39.000 -0.276 0.000 1.074 134 F HN 0.088 nan 8.300 nan 0.000 0.553 135 T N -0.922 113.534 114.554 -0.162 0.000 2.770 135 T HA -0.099 4.251 4.350 0.001 0.000 0.263 135 T C 2.359 176.937 174.700 -0.203 0.000 1.039 135 T CA 1.238 63.232 62.100 -0.176 0.000 1.142 135 T CB -0.423 68.343 68.868 -0.170 0.000 0.868 135 T HN -0.018 nan 8.240 nan 0.000 0.435 136 V N 1.982 121.727 119.914 -0.282 0.000 2.332 136 V HA -0.182 3.939 4.120 0.001 0.000 0.248 136 V C 2.551 178.461 176.094 -0.307 0.000 1.055 136 V CA 1.487 63.598 62.300 -0.316 0.000 1.038 136 V CB -0.418 31.109 31.823 -0.494 0.000 0.651 136 V HN 0.371 nan 8.190 nan 0.000 0.450 137 K N 0.525 120.692 120.400 -0.388 0.000 2.097 137 K HA -0.059 4.261 4.320 0.001 0.000 0.205 137 K C 2.253 178.712 176.600 -0.234 0.000 1.050 137 K CA 1.453 57.536 56.287 -0.339 0.000 0.938 137 K CB -1.190 31.008 32.500 -0.503 0.000 0.718 137 K HN 0.526 nan 8.250 nan 0.000 0.442 138 G N 2.046 110.724 108.800 -0.204 0.000 2.422 138 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 138 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 138 G C 1.597 176.524 174.900 0.046 0.000 1.146 138 G CA 0.669 45.737 45.100 -0.052 0.000 0.769 138 G HN 0.305 nan 8.290 nan 0.000 0.547 139 K N 0.280 120.652 120.400 -0.046 0.000 2.025 139 K HA -0.049 4.272 4.320 0.001 0.000 0.207 139 K C 2.454 179.031 176.600 -0.038 0.000 1.049 139 K CA 1.273 57.529 56.287 -0.052 0.000 0.933 139 K CB -0.171 32.280 32.500 -0.081 0.000 0.714 139 K HN 0.378 nan 8.250 nan 0.000 0.438 140 E N 0.620 120.785 120.200 -0.059 0.000 2.058 140 E HA -0.212 4.139 4.350 0.001 0.000 0.194 140 E C 2.071 178.667 176.600 -0.007 0.000 0.997 140 E CA 1.194 57.565 56.400 -0.048 0.000 0.801 140 E CB -0.154 29.501 29.700 -0.076 0.000 0.746 140 E HN 0.328 nan 8.360 nan 0.000 0.450 141 A N 1.461 124.294 122.820 0.021 0.000 1.940 141 A HA -0.161 4.159 4.320 0.001 0.000 0.219 141 A C 2.370 180.120 177.584 0.276 0.000 1.176 141 A CA 1.762 53.847 52.037 0.081 0.000 0.631 141 A CB -0.662 18.320 19.000 -0.029 0.000 0.814 141 A HN 0.308 nan 8.150 nan 0.000 0.446 142 A N 0.102 123.097 122.820 0.291 0.000 1.851 142 A HA -0.201 4.120 4.320 0.001 0.000 0.216 142 A C 2.227 179.751 177.584 -0.100 0.000 1.195 142 A CA 1.676 53.677 52.037 -0.060 0.000 0.622 142 A CB -0.569 18.233 19.000 -0.331 0.000 0.831 142 A HN 0.556 nan 8.150 nan 0.000 0.444 143 R N -0.446 120.010 120.500 -0.073 0.000 2.105 143 R HA -0.113 4.227 4.340 0.001 0.000 0.239 143 R C 2.421 178.695 176.300 -0.043 0.000 1.135 143 R CA 1.222 57.280 56.100 -0.069 0.000 0.967 143 R CB -0.536 29.734 30.300 -0.049 0.000 0.861 143 R HN 0.535 nan 8.270 nan 0.000 0.442 144 A N 0.671 123.484 122.820 -0.012 0.000 1.902 144 A HA -0.228 4.092 4.320 0.001 0.000 0.217 144 A C 2.411 179.993 177.584 -0.003 0.000 1.181 144 A CA 1.564 53.599 52.037 -0.003 0.000 0.623 144 A CB -1.058 17.944 19.000 0.004 0.000 0.818 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 C N -1.019 118.287 119.300 0.011 0.000 2.436 145 C HA -0.075 4.385 4.460 0.001 0.000 0.277 145 C C 2.701 177.637 174.990 -0.091 0.000 1.241 145 C CA 1.426 60.440 59.018 -0.007 0.000 1.721 145 C CB -1.323 26.454 27.740 0.062 0.000 2.043 145 C HN 0.415 nan 8.230 nan 0.000 0.472 146 V N 0.598 120.403 119.914 -0.181 0.000 2.407 146 V HA -0.192 3.928 4.120 0.001 0.000 0.248 146 V C 2.400 178.481 176.094 -0.021 0.000 1.055 146 V CA 2.402 64.596 62.300 -0.177 0.000 1.049 146 V CB -0.790 30.914 31.823 -0.198 0.000 0.662 146 V HN 0.609 nan 8.190 nan 0.000 0.455 147 E N -0.467 119.720 120.200 -0.022 0.000 2.047 147 E HA -0.204 4.146 4.350 0.001 0.000 0.191 147 E C 2.110 178.721 176.600 0.018 0.000 0.987 147 E CA 1.384 57.787 56.400 0.005 0.000 0.799 147 E CB -0.179 29.519 29.700 -0.004 0.000 0.752 147 E HN 0.499 nan 8.360 nan 0.000 0.449 148 I N 0.926 121.505 120.570 0.015 0.000 2.252 148 I HA -0.227 3.943 4.170 0.001 0.000 0.245 148 I C 1.887 178.028 176.117 0.039 0.000 1.102 148 I CA 1.249 62.562 61.300 0.023 0.000 1.385 148 I CB -0.037 37.974 38.000 0.018 0.000 1.064 148 I HN 0.087 nan 8.210 nan 0.000 0.414 149 L N 0.070 121.328 121.223 0.058 0.000 2.131 149 L HA -0.197 4.143 4.340 0.001 0.000 0.210 149 L C 2.578 179.499 176.870 0.086 0.000 1.092 149 L CA 1.287 56.181 54.840 0.091 0.000 0.759 149 L CB -0.878 41.276 42.059 0.159 0.000 0.903 149 L HN 0.328 nan 8.230 nan 0.000 0.435 150 A N -0.184 122.685 122.820 0.081 0.000 1.897 150 A HA -0.049 4.272 4.320 0.001 0.000 0.215 150 A C 2.526 180.135 177.584 0.042 0.000 1.181 150 A CA 1.326 53.403 52.037 0.066 0.000 0.620 150 A CB -0.559 18.479 19.000 0.064 0.000 0.821 150 A HN 0.363 nan 8.150 nan 0.000 0.443 151 A N 0.115 122.956 122.820 0.035 0.000 1.972 151 A HA -0.156 4.164 4.320 0.001 0.000 0.219 151 A C 2.218 179.816 177.584 0.024 0.000 1.169 151 A CA 1.441 53.493 52.037 0.025 0.000 0.635 151 A CB -0.425 18.587 19.000 0.020 0.000 0.810 151 A HN 0.565 nan 8.150 nan 0.000 0.446 152 R N -0.533 119.985 120.500 0.029 0.000 2.115 152 R HA -0.040 4.301 4.340 0.001 0.000 0.226 152 R C 1.659 177.974 176.300 0.024 0.000 1.100 152 R CA 0.978 57.094 56.100 0.026 0.000 0.980 152 R CB -0.255 30.064 30.300 0.031 0.000 0.875 152 R HN 0.422 nan 8.270 nan 0.000 0.445 153 E N 1.111 121.328 120.200 0.029 0.000 2.267 153 E HA -0.143 4.207 4.350 0.001 0.000 0.197 153 E C 1.230 177.839 176.600 0.016 0.000 0.998 153 E CA 1.329 57.742 56.400 0.022 0.000 0.830 153 E CB -0.051 29.665 29.700 0.025 0.000 0.751 153 E HN 0.349 nan 8.360 nan 0.000 0.491 154 K N 0.944 121.354 120.400 0.016 0.000 3.173 154 K HA 0.372 4.692 4.320 0.001 0.000 0.255 154 K C 0.485 177.091 176.600 0.010 0.000 1.235 154 K CA 0.150 56.445 56.287 0.012 0.000 1.250 154 K CB -0.634 31.874 32.500 0.012 0.000 1.382 154 K HN 0.021 nan 8.250 nan 0.000 0.421 155 I N 0.000 120.576 120.570 0.010 0.000 2.984 155 I HA 0.000 4.170 4.170 0.001 0.000 0.288 155 I CA 0.000 61.305 61.300 0.008 0.000 1.566 155 I CB 0.000 38.006 38.000 0.009 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494