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 2xfl_1_F DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSRYA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.435 176.300 0.226 0.000 2.045 9 D CA 0.000 54.058 54.000 0.097 0.000 0.868 9 D CB 0.000 40.832 40.800 0.054 0.000 0.688 10 S N -0.216 115.625 115.700 0.236 0.000 2.503 10 S HA 0.590 5.072 4.470 0.020 0.000 0.301 10 S C -1.086 173.697 174.600 0.304 0.000 1.087 10 S CA -0.691 57.632 58.200 0.205 0.000 1.042 10 S CB 1.156 64.413 63.200 0.095 0.000 1.043 10 S HN 0.440 nan 8.310 nan 0.000 0.489 11 Y N 3.067 123.362 120.300 -0.008 0.000 2.327 11 Y HA 0.557 5.123 4.550 0.028 0.000 0.336 11 Y C -0.860 175.093 175.900 0.089 0.000 1.035 11 Y CA -0.786 57.304 58.100 -0.016 0.000 1.165 11 Y CB 0.885 39.181 38.460 -0.272 0.000 1.181 11 Y HN 0.606 nan 8.280 nan 0.000 0.494 12 V N 7.497 127.080 119.914 -0.551 0.000 2.328 12 V HA 0.139 4.271 4.120 0.020 0.000 0.278 12 V C -0.295 175.608 176.094 -0.318 0.000 1.021 12 V CA -0.649 61.476 62.300 -0.292 0.000 0.838 12 V CB 0.427 32.179 31.823 -0.117 0.000 0.999 12 V HN 0.778 nan 8.190 nan 0.000 0.447 13 H N 6.415 125.420 119.070 -0.109 0.000 2.519 13 H HA 0.448 5.018 4.556 0.023 0.000 0.316 13 H C -0.163 175.202 175.328 0.061 0.000 1.065 13 H CA -0.737 55.390 56.048 0.132 0.000 1.264 13 H CB 1.022 30.994 29.762 0.350 0.000 1.413 13 H HN 0.603 nan 8.280 nan 0.000 0.465 14 R N 3.584 123.825 120.500 -0.432 0.000 2.349 14 R HA 0.159 4.511 4.340 0.020 0.000 0.299 14 R C -1.326 174.660 176.300 -0.524 0.000 1.027 14 R CA -0.564 55.320 56.100 -0.359 0.000 0.958 14 R CB 0.479 30.647 30.300 -0.220 0.000 1.047 14 R HN 0.699 nan 8.270 nan 0.000 0.468 15 H N 2.502 121.287 119.070 -0.475 0.000 2.782 15 H HA 0.324 4.890 4.556 0.018 0.000 0.347 15 H C -1.532 173.551 175.328 -0.407 0.000 1.038 15 H CA -0.554 55.188 56.048 -0.511 0.000 1.255 15 H CB 1.553 30.846 29.762 -0.782 0.000 1.623 15 H HN 0.281 nan 8.280 nan 0.000 0.525 16 V N 6.522 125.936 119.914 -0.834 0.000 2.333 16 V HA 0.148 4.281 4.120 0.020 0.000 0.274 16 V C 0.049 175.685 176.094 -0.762 0.000 1.028 16 V CA -0.841 61.109 62.300 -0.584 0.000 0.851 16 V CB 1.095 32.719 31.823 -0.332 0.000 1.000 16 V HN 0.661 nan 8.190 nan 0.000 0.456 17 V N 5.571 125.240 119.914 -0.408 0.000 2.681 17 V HA 0.074 4.206 4.120 0.020 0.000 0.306 17 V C 0.947 176.828 176.094 -0.355 0.000 1.077 17 V CA 0.513 62.692 62.300 -0.201 0.000 1.224 17 V CB 0.282 32.064 31.823 -0.069 0.000 0.879 17 V HN 1.058 nan 8.190 nan 0.000 0.494 18 T N 1.679 116.075 114.554 -0.265 0.000 2.950 18 T HA 0.552 4.914 4.350 0.020 0.000 0.288 18 T C 0.644 175.158 174.700 -0.310 0.000 1.035 18 T CA -0.595 61.295 62.100 -0.350 0.000 1.028 18 T CB 1.183 69.933 68.868 -0.195 0.000 1.109 18 T HN 0.225 nan 8.240 nan 0.000 0.514 19 F N 1.430 121.232 119.950 -0.247 0.000 2.171 19 F HA -0.085 4.457 4.527 0.025 0.000 0.300 19 F C 2.372 178.095 175.800 -0.127 0.000 1.090 19 F CA 1.441 59.335 58.000 -0.177 0.000 1.293 19 F CB -0.265 38.637 39.000 -0.162 0.000 1.013 19 F HN 0.701 nan 8.300 nan 0.000 0.486 20 D N -0.058 120.369 120.400 0.045 0.000 2.309 20 D HA -0.192 4.460 4.640 0.020 0.000 0.212 20 D C 1.274 177.494 176.300 -0.134 0.000 0.968 20 D CA 1.146 55.130 54.000 -0.027 0.000 0.882 20 D CB -0.847 39.931 40.800 -0.036 0.000 0.918 20 D HN 0.401 nan 8.370 nan 0.000 0.503 21 E N -0.206 119.861 120.200 -0.222 0.000 2.400 21 E HA 0.019 4.381 4.350 0.020 0.000 0.195 21 E C 0.354 176.867 176.600 -0.144 0.000 1.012 21 E CA 0.527 56.637 56.400 -0.483 0.000 0.875 21 E CB 0.269 29.776 29.700 -0.322 0.000 0.859 21 E HN 0.402 nan 8.360 nan 0.000 0.498 22 T N 0.459 115.003 114.554 -0.015 0.000 2.799 22 T HA 0.225 4.587 4.350 0.020 0.000 0.286 22 T C 0.074 174.832 174.700 0.098 0.000 0.973 22 T CA -1.021 61.124 62.100 0.074 0.000 1.035 22 T CB 1.099 70.015 68.868 0.081 0.000 0.932 22 T HN 0.044 nan 8.240 nan 0.000 0.469 23 N N 2.996 121.769 118.700 0.121 0.000 2.476 23 N HA 0.205 4.957 4.740 0.020 0.000 0.287 23 N C 1.364 176.923 175.510 0.081 0.000 1.262 23 N CA -0.887 52.218 53.050 0.091 0.000 0.980 23 N CB 0.806 39.378 38.487 0.141 0.000 1.163 23 N HN 0.569 nan 8.380 nan 0.000 0.592 24 L N -1.512 119.745 121.223 0.058 0.000 2.265 24 L HA -0.059 4.293 4.340 0.020 0.000 0.215 24 L C 1.857 178.761 176.870 0.058 0.000 1.117 24 L CA 0.948 55.817 54.840 0.049 0.000 0.782 24 L CB -0.790 41.287 42.059 0.030 0.000 0.914 24 L HN 0.372 nan 8.230 nan 0.000 0.441 25 V N 0.737 120.692 119.914 0.068 0.000 2.626 25 V HA 0.109 4.241 4.120 0.020 0.000 0.252 25 V C 2.092 178.230 176.094 0.073 0.000 1.067 25 V CA 1.410 63.748 62.300 0.065 0.000 1.081 25 V CB -1.181 30.680 31.823 0.064 0.000 0.686 25 V HN 0.820 nan 8.190 nan 0.000 0.468 26 G N 0.075 108.929 108.800 0.089 0.000 2.201 26 G HA2 -0.206 3.766 3.960 0.020 0.000 0.212 26 G HA3 -0.206 3.766 3.960 0.020 0.000 0.212 26 G C -0.112 174.849 174.900 0.101 0.000 0.994 26 G CA 0.097 45.259 45.100 0.102 0.000 0.644 26 G HN 0.597 nan 8.290 nan 0.000 0.508 27 N N -0.731 118.028 118.700 0.100 0.000 2.483 27 N HA 0.604 5.356 4.740 0.020 0.000 0.285 27 N C 0.030 175.615 175.510 0.125 0.000 1.210 27 N CA -0.701 52.411 53.050 0.104 0.000 0.931 27 N CB 1.992 40.532 38.487 0.089 0.000 1.220 27 N HN 0.056 nan 8.380 nan 0.000 0.542 28 V N 1.602 121.604 119.914 0.146 0.000 2.585 28 V HA -0.074 4.058 4.120 0.020 0.000 0.296 28 V C -0.194 176.024 176.094 0.206 0.000 1.035 28 V CA 0.077 62.475 62.300 0.164 0.000 1.084 28 V CB -0.600 31.304 31.823 0.135 0.000 0.953 28 V HN 0.519 nan 8.190 nan 0.000 0.483 29 Y N 5.617 125.998 120.300 0.134 0.000 2.511 29 Y HA 0.083 4.645 4.550 0.020 0.000 0.332 29 Y C 1.225 177.096 175.900 -0.048 0.000 1.177 29 Y CA -0.152 57.990 58.100 0.071 0.000 1.422 29 Y CB 0.583 39.085 38.460 0.071 0.000 1.271 29 Y HN 0.696 nan 8.280 nan 0.000 0.550 30 F N 3.523 122.977 119.950 -0.827 0.000 2.091 30 F HA -0.236 4.302 4.527 0.018 0.000 0.299 30 F C 1.882 177.444 175.800 -0.396 0.000 1.103 30 F CA 1.477 58.986 58.000 -0.818 0.000 1.228 30 F CB -1.241 37.043 39.000 -1.193 0.000 0.984 30 F HN 0.438 nan 8.300 nan 0.000 0.477 31 A N 0.142 122.100 122.820 -1.437 0.000 2.076 31 A HA -0.193 4.139 4.320 0.020 0.000 0.220 31 A C 1.922 179.205 177.584 -0.501 0.000 1.160 31 A CA 1.603 53.074 52.037 -0.943 0.000 0.653 31 A CB -1.337 17.148 19.000 -0.860 0.000 0.801 31 A HN 0.722 nan 8.150 nan 0.000 0.455 32 H N -2.366 116.503 119.070 -0.335 0.000 2.495 32 H HA -0.067 4.501 4.556 0.020 0.000 0.287 32 H C 1.459 176.042 175.328 -1.241 0.000 1.033 32 H CA 1.277 56.978 56.048 -0.578 0.000 1.307 32 H CB -0.233 29.164 29.762 -0.607 0.000 1.401 32 H HN 0.745 nan 8.280 nan 0.000 0.555 33 Y N 0.150 119.888 120.300 -0.938 0.000 2.352 33 Y HA -0.139 4.421 4.550 0.016 0.000 0.292 33 Y C 2.341 177.989 175.900 -0.421 0.000 1.136 33 Y CA 0.185 57.760 58.100 -0.876 0.000 1.227 33 Y CB 0.132 38.252 38.460 -0.566 0.000 0.991 33 Y HN 0.098 nan 8.280 nan 0.000 0.545 34 L N -0.908 120.191 121.223 -0.207 0.000 2.095 34 L HA -0.180 4.172 4.340 0.020 0.000 0.204 34 L C 2.267 178.967 176.870 -0.284 0.000 1.080 34 L CA 1.657 56.374 54.840 -0.205 0.000 0.759 34 L CB -1.509 40.428 42.059 -0.203 0.000 0.914 34 L HN 0.392 nan 8.230 nan 0.000 0.439 35 H N -1.193 117.689 119.070 -0.313 0.000 2.353 35 H HA -0.248 4.320 4.556 0.019 0.000 0.298 35 H C 2.112 177.098 175.328 -0.571 0.000 1.103 35 H CA 2.025 57.859 56.048 -0.356 0.000 1.293 35 H CB -0.103 29.508 29.762 -0.251 0.000 1.372 35 H HN 0.376 nan 8.280 nan 0.000 0.501 36 W N 1.693 122.745 121.300 -0.412 0.000 2.374 36 W HA -0.094 4.579 4.660 0.022 0.000 0.288 36 W C 2.412 178.772 176.519 -0.265 0.000 1.218 36 W CA 0.307 57.435 57.345 -0.362 0.000 1.245 36 W CB -0.917 28.489 29.460 -0.089 0.000 1.126 36 W HN 0.338 nan 8.180 nan 0.000 0.545 37 Q N -0.448 119.259 119.800 -0.156 0.000 2.050 37 Q HA -0.108 4.244 4.340 0.020 0.000 0.202 37 Q C 2.576 178.453 176.000 -0.205 0.000 0.980 37 Q CA 1.729 57.211 55.803 -0.534 0.000 0.840 37 Q CB -0.897 27.422 28.738 -0.698 0.000 0.898 37 Q HN 0.317 nan 8.270 nan 0.000 0.424 38 G N 0.738 109.453 108.800 -0.143 0.000 2.459 38 G HA2 -0.280 3.692 3.960 0.020 0.000 0.217 38 G HA3 -0.280 3.692 3.960 0.020 0.000 0.217 38 G C 0.983 175.943 174.900 0.101 0.000 1.183 38 G CA 1.131 46.224 45.100 -0.012 0.000 0.776 38 G HN 0.340 nan 8.290 nan 0.000 0.552 39 H N -0.220 118.865 119.070 0.026 0.000 2.352 39 H HA -0.089 4.478 4.556 0.019 0.000 0.299 39 H C 2.728 177.875 175.328 -0.301 0.000 1.097 39 H CA 0.811 56.802 56.048 -0.095 0.000 1.311 39 H CB -1.204 28.528 29.762 -0.049 0.000 1.377 39 H HN 0.381 nan 8.280 nan 0.000 0.504 40 C N 2.074 121.306 119.300 -0.114 0.000 2.442 40 C HA -0.136 4.336 4.460 0.020 0.000 0.279 40 C C 3.060 178.196 174.990 0.244 0.000 1.237 40 C CA 1.361 60.426 59.018 0.079 0.000 1.722 40 C CB -0.725 27.212 27.740 0.328 0.000 2.056 40 C HN 0.742 nan 8.230 nan 0.000 0.469 41 R N 1.053 121.677 120.500 0.207 0.000 2.091 41 R HA -0.148 4.204 4.340 0.020 0.000 0.238 41 R C 1.853 178.250 176.300 0.161 0.000 1.136 41 R CA 2.267 58.460 56.100 0.155 0.000 0.959 41 R CB -0.825 29.557 30.300 0.137 0.000 0.856 41 R HN 0.626 nan 8.270 nan 0.000 0.437 42 E N 0.368 120.657 120.200 0.149 0.000 2.031 42 E HA -0.243 4.119 4.350 0.020 0.000 0.193 42 E C 2.113 178.819 176.600 0.178 0.000 0.994 42 E CA 1.501 57.986 56.400 0.142 0.000 0.800 42 E CB -0.393 29.386 29.700 0.132 0.000 0.752 42 E HN 0.551 nan 8.360 nan 0.000 0.447 43 H N -0.567 118.560 119.070 0.096 0.000 2.422 43 H HA -0.181 4.386 4.556 0.018 0.000 0.298 43 H C 2.028 177.441 175.328 0.141 0.000 1.098 43 H CA 1.170 57.323 56.048 0.175 0.000 1.315 43 H CB -0.007 29.930 29.762 0.292 0.000 1.382 43 H HN 0.169 nan 8.280 nan 0.000 0.523 44 F N 1.114 120.909 119.950 -0.259 0.000 2.102 44 F HA -0.189 4.349 4.527 0.018 0.000 0.298 44 F C 2.236 177.873 175.800 -0.272 0.000 1.105 44 F CA 1.187 58.795 58.000 -0.652 0.000 1.239 44 F CB -0.437 38.130 39.000 -0.722 0.000 0.991 44 F HN 0.051 nan 8.300 nan 0.000 0.474 45 L N -0.076 121.129 121.223 -0.030 0.000 2.083 45 L HA -0.214 4.138 4.340 0.020 0.000 0.209 45 L C 2.793 179.592 176.870 -0.120 0.000 1.083 45 L CA 1.158 55.955 54.840 -0.071 0.000 0.752 45 L CB -1.156 40.928 42.059 0.041 0.000 0.899 45 L HN 0.260 nan 8.230 nan 0.000 0.433 46 A N -0.075 122.710 122.820 -0.058 0.000 1.883 46 A HA -0.240 4.092 4.320 0.020 0.000 0.217 46 A C 1.928 179.428 177.584 -0.140 0.000 1.186 46 A CA 2.200 54.214 52.037 -0.037 0.000 0.624 46 A CB -0.497 18.551 19.000 0.081 0.000 0.822 46 A HN 0.362 nan 8.150 nan 0.000 0.444 47 D N -1.630 118.604 120.400 -0.278 0.000 2.120 47 D HA -0.032 4.620 4.640 0.020 0.000 0.202 47 D C 1.496 177.397 176.300 -0.665 0.000 0.972 47 D CA 1.278 54.986 54.000 -0.488 0.000 0.837 47 D CB -0.221 40.190 40.800 -0.648 0.000 0.989 47 D HN 0.623 nan 8.370 nan 0.000 0.469 48 H N -1.381 117.439 119.070 -0.416 0.000 3.046 48 H HA 0.566 5.133 4.556 0.018 0.000 0.262 48 H C 0.046 175.173 175.328 -0.335 0.000 1.044 48 H CA 0.297 56.082 56.048 -0.439 0.000 1.209 48 H CB 1.247 30.556 29.762 -0.756 0.000 1.507 48 H HN 0.011 nan 8.280 nan 0.000 0.507 49 A N 1.560 124.255 122.820 -0.208 0.000 3.365 49 A HA 0.350 4.682 4.320 0.020 0.000 0.258 49 A C -2.123 175.423 177.584 -0.063 0.000 0.964 49 A CA -0.891 51.088 52.037 -0.097 0.000 0.988 49 A CB 0.346 19.312 19.000 -0.057 0.000 1.193 49 A HN -0.065 nan 8.150 nan 0.000 0.508 50 P HA -0.038 nan 4.420 nan 0.000 0.230 50 P C 1.621 178.911 177.300 -0.016 0.000 1.158 50 P CA 1.691 64.767 63.100 -0.039 0.000 0.769 50 P CB 0.229 31.904 31.700 -0.042 0.000 0.807 51 G N -0.147 108.646 108.800 -0.012 0.000 2.421 51 G HA2 -0.149 3.824 3.960 0.020 0.000 0.217 51 G HA3 -0.149 3.824 3.960 0.020 0.000 0.217 51 G C 1.498 176.401 174.900 0.006 0.000 1.143 51 G CA 0.342 45.441 45.100 -0.002 0.000 0.784 51 G HN 0.151 nan 8.290 nan 0.000 0.541 52 V N 1.676 121.594 119.914 0.008 0.000 2.358 52 V HA -0.187 3.945 4.120 0.020 0.000 0.246 52 V C 2.717 178.824 176.094 0.021 0.000 1.047 52 V CA 1.976 64.287 62.300 0.019 0.000 1.035 52 V CB -0.433 31.406 31.823 0.028 0.000 0.658 52 V HN 0.508 nan 8.190 nan 0.000 0.452 53 M N 0.699 120.308 119.600 0.016 0.000 2.213 53 M HA -0.123 4.369 4.480 0.020 0.000 0.263 53 M C 2.022 178.334 176.300 0.019 0.000 1.062 53 M CA 2.358 57.670 55.300 0.021 0.000 1.105 53 M CB -0.361 32.249 32.600 0.016 0.000 1.385 53 M HN 0.318 nan 8.290 nan 0.000 0.417 54 A N 0.433 123.262 122.820 0.014 0.000 1.929 54 A HA 0.140 4.472 4.320 0.020 0.000 0.216 54 A C 2.322 179.915 177.584 0.015 0.000 1.176 54 A CA 1.463 53.508 52.037 0.013 0.000 0.628 54 A CB -0.997 18.009 19.000 0.009 0.000 0.816 54 A HN 0.664 nan 8.150 nan 0.000 0.444 55 A N -0.326 122.504 122.820 0.016 0.000 2.067 55 A HA 0.052 4.384 4.320 0.020 0.000 0.219 55 A C 2.064 179.661 177.584 0.021 0.000 1.158 55 A CA 1.135 53.182 52.037 0.017 0.000 0.661 55 A CB -0.519 18.492 19.000 0.018 0.000 0.801 55 A HN 0.479 nan 8.150 nan 0.000 0.452 56 L N -0.910 120.328 121.223 0.024 0.000 2.017 56 L HA -0.190 4.162 4.340 0.020 0.000 0.208 56 L C 2.988 179.873 176.870 0.024 0.000 1.073 56 L CA 1.113 55.969 54.840 0.027 0.000 0.745 56 L CB -0.539 41.539 42.059 0.031 0.000 0.894 56 L HN 0.431 nan 8.230 nan 0.000 0.432 57 A N -0.802 122.031 122.820 0.022 0.000 2.186 57 A HA -0.225 4.107 4.320 0.020 0.000 0.219 57 A C 0.758 178.352 177.584 0.017 0.000 1.159 57 A CA 1.601 53.650 52.037 0.019 0.000 0.680 57 A CB -0.521 18.489 19.000 0.017 0.000 0.787 57 A HN 0.498 nan 8.150 nan 0.000 0.467 58 D N -2.964 117.445 120.400 0.016 0.000 2.468 58 D HA 0.443 5.095 4.640 0.020 0.000 0.272 58 D C 0.726 177.035 176.300 0.014 0.000 1.221 58 D CA 0.620 54.629 54.000 0.014 0.000 0.860 58 D CB -0.122 40.685 40.800 0.012 0.000 1.190 58 D HN 0.327 nan 8.370 nan 0.000 0.509 59 G N 1.963 110.772 108.800 0.015 0.000 2.956 59 G HA2 -0.256 3.716 3.960 0.020 0.000 0.210 59 G HA3 -0.256 3.716 3.960 0.020 0.000 0.210 59 G C 0.030 174.941 174.900 0.019 0.000 1.316 59 G CA -0.100 45.009 45.100 0.015 0.000 0.819 59 G HN 0.581 nan 8.290 nan 0.000 0.544 60 L N 2.367 123.603 121.223 0.022 0.000 2.416 60 L HA 0.695 5.048 4.340 0.020 0.000 0.272 60 L C 0.460 177.349 176.870 0.031 0.000 1.161 60 L CA 0.792 55.649 54.840 0.028 0.000 0.845 60 L CB 1.015 43.091 42.059 0.029 0.000 1.119 60 L HN 1.347 nan 8.230 nan 0.000 0.464 61 A N 6.130 128.972 122.820 0.036 0.000 2.393 61 A HA 0.673 5.005 4.320 0.020 0.000 0.306 61 A C -1.223 176.387 177.584 0.045 0.000 1.050 61 A CA -0.605 51.456 52.037 0.039 0.000 0.724 61 A CB 1.017 20.039 19.000 0.037 0.000 1.248 61 A HN 0.679 nan 8.150 nan 0.000 0.424 62 L N 3.331 124.579 121.223 0.043 0.000 2.297 62 L HA 0.335 4.687 4.340 0.020 0.000 0.277 62 L C -0.623 176.270 176.870 0.039 0.000 1.040 62 L CA -0.717 54.149 54.840 0.042 0.000 0.867 62 L CB 1.145 43.230 42.059 0.043 0.000 1.244 62 L HN 0.461 nan 8.230 nan 0.000 0.433 63 V N 1.917 121.855 119.914 0.040 0.000 2.488 63 V HA 0.108 4.240 4.120 0.020 0.000 0.277 63 V C 0.770 176.880 176.094 0.027 0.000 1.046 63 V CA -0.262 62.060 62.300 0.037 0.000 0.986 63 V CB 1.251 33.103 31.823 0.048 0.000 0.989 63 V HN 0.650 nan 8.190 nan 0.000 0.475 64 T N 5.156 119.723 114.554 0.021 0.000 2.752 64 T HA 0.168 4.530 4.350 0.020 0.000 0.295 64 T C 1.154 175.864 174.700 0.016 0.000 0.923 64 T CA -0.285 61.824 62.100 0.016 0.000 1.112 64 T CB 1.287 70.161 68.868 0.010 0.000 0.884 64 T HN 0.427 nan 8.240 nan 0.000 0.525 65 V N 2.897 122.818 119.914 0.012 0.000 2.379 65 V HA 0.076 4.208 4.120 0.020 0.000 0.243 65 V C 0.746 176.849 176.094 0.016 0.000 1.035 65 V CA 1.232 63.540 62.300 0.013 0.000 1.035 65 V CB -0.357 31.466 31.823 -0.001 0.000 0.673 65 V HN 1.052 nan 8.190 nan 0.000 0.457 66 D N -1.919 118.492 120.400 0.019 0.000 2.622 66 D HA 0.515 5.167 4.640 0.020 0.000 0.255 66 D C -0.946 175.379 176.300 0.042 0.000 1.246 66 D CA -0.391 53.626 54.000 0.028 0.000 0.795 66 D CB 1.634 42.451 40.800 0.029 0.000 1.369 66 D HN 0.327 nan 8.370 nan 0.000 0.425 67 C N -0.809 118.522 119.300 0.053 0.000 2.994 67 C HA 0.921 5.393 4.460 0.020 0.000 0.305 67 C C -1.173 173.882 174.990 0.109 0.000 1.251 67 C CA -0.509 58.552 59.018 0.071 0.000 1.478 67 C CB 1.400 29.154 27.740 0.023 0.000 1.922 67 C HN 0.879 nan 8.230 nan 0.000 0.472 68 H N 0.735 119.808 119.070 0.005 0.000 2.930 68 H HA 0.766 5.333 4.556 0.019 0.000 0.371 68 H C -1.234 174.053 175.328 -0.068 0.000 1.169 68 H CA 0.460 56.490 56.048 -0.030 0.000 1.157 68 H CB 2.167 31.914 29.762 -0.025 0.000 1.789 68 H HN 1.311 nan 8.280 nan 0.000 0.547 69 A N 3.894 126.369 122.820 -0.575 0.000 2.455 69 A HA 0.428 4.760 4.320 0.020 0.000 0.300 69 A C -1.453 175.535 177.584 -0.993 0.000 1.040 69 A CA -0.803 50.846 52.037 -0.647 0.000 0.697 69 A CB 1.597 20.164 19.000 -0.721 0.000 1.265 69 A HN 0.689 nan 8.150 nan 0.000 0.407 70 D N 1.268 121.132 120.400 -0.892 0.000 2.505 70 D HA 0.569 5.221 4.640 0.020 0.000 0.249 70 D C -1.503 174.025 176.300 -1.288 0.000 1.082 70 D CA 0.259 53.736 54.000 -0.873 0.000 0.839 70 D CB 1.734 42.269 40.800 -0.442 0.000 1.317 70 D HN 0.328 nan 8.370 nan 0.000 0.497 71 F N 1.528 121.018 119.950 -0.766 0.000 2.449 71 F HA 0.269 4.806 4.527 0.017 0.000 0.342 71 F C 0.396 175.840 175.800 -0.592 0.000 1.127 71 F CA -0.732 56.846 58.000 -0.703 0.000 0.975 71 F CB 0.917 39.580 39.000 -0.562 0.000 1.146 71 F HN 0.328 nan 8.300 nan 0.000 0.444 72 Y N 1.444 121.781 120.300 0.062 0.000 2.539 72 Y HA 0.589 5.151 4.550 0.020 0.000 0.284 72 Y C 0.980 176.920 175.900 0.066 0.000 1.134 72 Y CA -0.184 57.949 58.100 0.056 0.000 1.251 72 Y CB 0.043 38.536 38.460 0.054 0.000 1.260 72 Y HN 0.523 nan 8.280 nan 0.000 0.528 73 A N 0.636 123.594 122.820 0.230 0.000 2.454 73 A HA 0.589 4.921 4.320 0.020 0.000 0.302 73 A C -0.985 176.696 177.584 0.162 0.000 1.079 73 A CA -0.923 51.221 52.037 0.178 0.000 0.731 73 A CB 0.873 19.988 19.000 0.191 0.000 1.299 73 A HN 0.255 nan 8.150 nan 0.000 0.413 74 E N 1.256 121.536 120.200 0.134 0.000 2.289 74 E HA 0.500 4.862 4.350 0.020 0.000 0.278 74 E C 0.402 177.110 176.600 0.179 0.000 1.032 74 E CA -0.407 56.074 56.400 0.135 0.000 0.854 74 E CB 1.128 30.883 29.700 0.092 0.000 1.046 74 E HN 0.668 nan 8.360 nan 0.000 0.409 75 G N 1.720 110.661 108.800 0.234 0.000 2.451 75 G HA2 0.454 4.426 3.960 0.020 0.000 0.303 75 G HA3 0.454 4.426 3.960 0.020 0.000 0.303 75 G C -0.677 174.315 174.900 0.152 0.000 1.166 75 G CA -0.580 44.656 45.100 0.226 0.000 0.884 75 G HN 0.427 nan 8.290 nan 0.000 0.514 76 S N -1.004 114.762 115.700 0.109 0.000 2.595 76 S HA 0.702 5.184 4.470 0.020 0.000 0.281 76 S C 0.280 174.864 174.600 -0.027 0.000 1.117 76 S CA -0.248 57.985 58.200 0.056 0.000 0.873 76 S CB 1.805 65.047 63.200 0.070 0.000 1.108 76 S HN 1.187 nan 8.310 nan 0.000 0.477 77 A N 0.619 123.349 122.820 -0.149 0.000 2.565 77 A HA 0.490 4.822 4.320 0.020 0.000 0.237 77 A C 0.174 177.603 177.584 -0.259 0.000 1.053 77 A CA 0.544 52.297 52.037 -0.474 0.000 0.755 77 A CB -1.014 17.342 19.000 -1.073 0.000 0.980 77 A HN 1.134 nan 8.150 nan 0.000 0.506 78 F N -1.251 118.510 119.950 -0.314 0.000 2.590 78 F HA -0.200 4.337 4.527 0.016 0.000 0.471 78 F C 0.435 176.150 175.800 -0.142 0.000 0.551 78 F CA 1.099 58.970 58.000 -0.215 0.000 1.228 78 F CB -1.972 36.926 39.000 -0.171 0.000 1.862 78 F HN 0.634 nan 8.300 nan 0.000 0.271 79 D N 2.135 122.553 120.400 0.029 0.000 2.525 79 D HA 0.087 4.739 4.640 0.020 0.000 0.235 79 D C 0.501 176.779 176.300 -0.036 0.000 1.137 79 D CA 0.475 54.487 54.000 0.020 0.000 0.868 79 D CB 0.450 41.279 40.800 0.048 0.000 1.180 79 D HN 0.387 nan 8.370 nan 0.000 0.465 80 E N 1.625 121.809 120.200 -0.027 0.000 2.046 80 E HA 0.308 4.670 4.350 0.020 0.000 0.279 80 E C -1.171 175.405 176.600 -0.040 0.000 0.989 80 E CA -0.624 55.736 56.400 -0.067 0.000 0.798 80 E CB 0.716 30.387 29.700 -0.048 0.000 1.086 80 E HN 0.083 nan 8.360 nan 0.000 0.399 81 V N 4.657 124.528 119.914 -0.070 0.000 2.472 81 V HA 0.228 4.360 4.120 0.020 0.000 0.290 81 V C -0.086 175.996 176.094 -0.019 0.000 1.037 81 V CA -0.644 61.651 62.300 -0.008 0.000 0.908 81 V CB 1.660 33.466 31.823 -0.028 0.000 0.985 81 V HN 0.681 nan 8.190 nan 0.000 0.454 82 E N 2.889 123.120 120.200 0.052 0.000 2.134 82 E HA 0.394 4.756 4.350 0.020 0.000 0.278 82 E C -1.139 175.523 176.600 0.102 0.000 0.959 82 E CA -0.531 55.895 56.400 0.043 0.000 0.783 82 E CB 2.073 31.796 29.700 0.037 0.000 1.095 82 E HN 0.477 nan 8.360 nan 0.000 0.399 83 V N 4.855 124.836 119.914 0.112 0.000 2.304 83 V HA 0.216 4.348 4.120 0.020 0.000 0.262 83 V C 0.173 176.353 176.094 0.144 0.000 1.061 83 V CA -0.461 61.915 62.300 0.127 0.000 0.872 83 V CB -0.102 31.872 31.823 0.252 0.000 1.077 83 V HN 0.517 nan 8.190 nan 0.000 0.480 84 R N 4.821 125.365 120.500 0.073 0.000 2.229 84 R HA 0.614 4.966 4.340 0.020 0.000 0.328 84 R C -0.371 175.938 176.300 0.015 0.000 1.009 84 R CA -0.310 55.823 56.100 0.054 0.000 0.864 84 R CB 1.550 31.872 30.300 0.037 0.000 1.085 84 R HN 0.654 nan 8.270 nan 0.000 0.453 85 M N 4.207 123.798 119.600 -0.015 0.000 2.311 85 M HA 0.429 4.921 4.480 0.020 0.000 0.325 85 M C -1.598 174.539 176.300 -0.272 0.000 1.061 85 M CA -0.717 54.419 55.300 -0.272 0.000 0.957 85 M CB 1.503 33.944 32.600 -0.265 0.000 1.646 85 M HN 0.504 nan 8.290 nan 0.000 0.434 86 M N 4.183 123.581 119.600 -0.337 0.000 2.716 86 M HA 0.505 4.997 4.480 0.020 0.000 0.307 86 M C -1.192 174.933 176.300 -0.292 0.000 1.223 86 M CA -0.673 54.492 55.300 -0.225 0.000 0.871 86 M CB 1.555 34.094 32.600 -0.101 0.000 1.739 86 M HN 0.646 nan 8.290 nan 0.000 0.475 87 L N 1.899 123.003 121.223 -0.198 0.000 2.278 87 L HA 0.346 4.698 4.340 0.020 0.000 0.287 87 L C -0.024 176.773 176.870 -0.122 0.000 1.072 87 L CA 0.490 55.222 54.840 -0.180 0.000 0.819 87 L CB 0.204 42.193 42.059 -0.115 0.000 1.176 87 L HN 0.659 nan 8.230 nan 0.000 0.435 88 D N 3.797 124.120 120.400 -0.129 0.000 2.144 88 D HA 0.062 4.714 4.640 0.020 0.000 0.207 88 D C 0.383 176.642 176.300 -0.068 0.000 0.970 88 D CA 1.008 54.954 54.000 -0.089 0.000 0.853 88 D CB 0.201 40.948 40.800 -0.088 0.000 1.007 88 D HN 0.474 nan 8.370 nan 0.000 0.469 89 R N -0.191 120.267 120.500 -0.071 0.000 2.566 89 R HA 0.433 4.785 4.340 0.020 0.000 0.271 89 R C -1.947 174.319 176.300 -0.057 0.000 1.071 89 R CA -0.509 55.558 56.100 -0.055 0.000 0.915 89 R CB 1.537 31.807 30.300 -0.051 0.000 1.228 89 R HN 0.000 nan 8.270 nan 0.000 0.449 90 L N 3.461 124.659 121.223 -0.041 0.000 2.316 90 L HA 0.418 4.770 4.340 0.020 0.000 0.280 90 L C -1.332 175.522 176.870 -0.027 0.000 1.006 90 L CA -0.300 54.519 54.840 -0.035 0.000 0.836 90 L CB 1.531 43.578 42.059 -0.019 0.000 1.221 90 L HN 0.694 nan 8.230 nan 0.000 0.418 91 D N 3.769 124.147 120.400 -0.037 0.000 2.443 91 D HA 0.495 5.147 4.640 0.020 0.000 0.281 91 D C 0.707 177.005 176.300 -0.004 0.000 1.210 91 D CA 0.746 54.732 54.000 -0.023 0.000 0.875 91 D CB 0.799 41.579 40.800 -0.034 0.000 1.125 91 D HN 0.756 nan 8.370 nan 0.000 0.503 92 G N 3.050 111.866 108.800 0.026 0.000 4.026 92 G HA2 -0.443 3.529 3.960 0.020 0.000 0.309 92 G HA3 -0.443 3.529 3.960 0.020 0.000 0.309 92 G C 0.926 175.891 174.900 0.108 0.000 1.411 92 G CA 0.725 45.873 45.100 0.080 0.000 1.037 92 G HN 0.725 nan 8.290 nan 0.000 0.687 93 H N 0.833 119.906 119.070 0.006 0.000 2.575 93 H HA 0.659 5.228 4.556 0.021 0.000 0.267 93 H C 1.335 176.668 175.328 0.008 0.000 0.966 93 H CA 0.378 56.431 56.048 0.008 0.000 1.165 93 H CB 0.215 29.982 29.762 0.008 0.000 1.433 93 H HN 0.543 nan 8.280 nan 0.000 0.544 94 R N 0.759 121.036 120.500 -0.372 0.000 2.604 94 R HA 0.587 4.939 4.340 0.020 0.000 0.287 94 R C -1.135 175.078 176.300 -0.145 0.000 0.970 94 R CA -0.764 55.141 56.100 -0.324 0.000 0.946 94 R CB 1.932 32.016 30.300 -0.359 0.000 1.127 94 R HN 0.172 nan 8.270 nan 0.000 0.473 95 I N 1.295 121.798 120.570 -0.112 0.000 2.466 95 I HA 0.463 4.645 4.170 0.020 0.000 0.289 95 I C -0.633 175.434 176.117 -0.083 0.000 1.026 95 I CA -0.675 60.574 61.300 -0.085 0.000 1.078 95 I CB 2.297 40.254 38.000 -0.071 0.000 1.249 95 I HN 0.592 nan 8.210 nan 0.000 0.429 96 A N 7.542 130.309 122.820 -0.089 0.000 2.287 96 A HA 0.922 5.254 4.320 0.020 0.000 0.317 96 A C -0.607 176.899 177.584 -0.130 0.000 1.220 96 A CA -0.479 51.508 52.037 -0.083 0.000 0.835 96 A CB 0.756 19.715 19.000 -0.069 0.000 1.180 96 A HN 0.709 nan 8.150 nan 0.000 0.500 97 M N 1.962 121.473 119.600 -0.149 0.000 2.598 97 M HA 0.539 5.032 4.480 0.020 0.000 0.317 97 M C 0.285 176.378 176.300 -0.344 0.000 1.179 97 M CA -0.333 54.774 55.300 -0.322 0.000 0.936 97 M CB 2.499 34.829 32.600 -0.450 0.000 1.713 97 M HN 0.738 nan 8.290 nan 0.000 0.460 98 S N 0.512 115.924 115.700 -0.480 0.000 2.648 98 S HA 0.906 5.388 4.470 0.020 0.000 0.305 98 S C -1.095 173.098 174.600 -0.678 0.000 1.094 98 S CA -0.781 57.206 58.200 -0.355 0.000 0.983 98 S CB 1.296 64.412 63.200 -0.140 0.000 1.101 98 S HN 0.483 nan 8.310 nan 0.000 0.514 99 F N -0.225 119.696 119.950 -0.049 0.000 2.588 99 F HA 0.555 5.092 4.527 0.016 0.000 0.310 99 F C -0.711 175.007 175.800 -0.138 0.000 1.082 99 F CA -0.689 57.215 58.000 -0.160 0.000 0.929 99 F CB 2.195 41.016 39.000 -0.297 0.000 1.254 99 F HN 0.463 nan 8.300 nan 0.000 0.455 100 D N 1.154 121.550 120.400 -0.006 0.000 2.505 100 D HA 0.320 4.972 4.640 0.020 0.000 0.249 100 D C -1.418 174.889 176.300 0.012 0.000 1.082 100 D CA -0.368 53.675 54.000 0.072 0.000 0.839 100 D CB 1.520 42.376 40.800 0.092 0.000 1.317 100 D HN 0.310 nan 8.370 nan 0.000 0.497 101 Y N 0.861 121.342 120.300 0.302 0.000 2.478 101 Y HA 0.447 5.007 4.550 0.016 0.000 0.329 101 Y C -0.060 176.004 175.900 0.273 0.000 0.967 101 Y CA -0.924 57.378 58.100 0.337 0.000 1.255 101 Y CB 1.159 39.922 38.460 0.504 0.000 1.103 101 Y HN -0.012 nan 8.280 nan 0.000 0.497 102 V N 4.341 124.436 119.914 0.301 0.000 2.384 102 V HA 0.383 4.516 4.120 0.020 0.000 0.287 102 V C -0.005 176.196 176.094 0.178 0.000 1.020 102 V CA -1.157 61.271 62.300 0.213 0.000 0.850 102 V CB 1.496 33.403 31.823 0.139 0.000 0.987 102 V HN 0.681 nan 8.190 nan 0.000 0.436 103 R N 3.767 124.371 120.500 0.173 0.000 2.288 103 R HA 0.290 4.642 4.340 0.020 0.000 0.330 103 R C 0.745 177.096 176.300 0.084 0.000 1.069 103 R CA -0.063 56.111 56.100 0.123 0.000 0.941 103 R CB 1.084 31.462 30.300 0.131 0.000 0.998 103 R HN 0.719 nan 8.270 nan 0.000 0.452 104 V N 1.411 121.361 119.914 0.059 0.000 3.471 104 V HA 0.454 4.586 4.120 0.020 0.000 0.258 104 V C 0.417 176.527 176.094 0.027 0.000 1.192 104 V CA 0.671 62.995 62.300 0.040 0.000 1.116 104 V CB 0.019 31.858 31.823 0.027 0.000 0.792 104 V HN 0.680 nan 8.190 nan 0.000 0.459 105 A N 1.024 123.858 122.820 0.025 0.000 2.547 105 A HA 0.836 5.168 4.320 0.020 0.000 0.297 105 A C -3.248 174.352 177.584 0.027 0.000 1.056 105 A CA -1.369 50.679 52.037 0.018 0.000 0.688 105 A CB 1.471 20.473 19.000 0.003 0.000 1.282 105 A HN 0.138 nan 8.150 nan 0.000 0.400 106 P HA 0.548 nan 4.420 nan 0.000 0.278 106 P C 0.762 178.080 177.300 0.031 0.000 1.266 106 P CA 1.317 64.431 63.100 0.022 0.000 0.807 106 P CB 1.061 32.772 31.700 0.018 0.000 1.094 107 G N 0.538 109.354 108.800 0.026 0.000 2.598 107 G HA2 -0.132 3.841 3.960 0.020 0.000 0.244 107 G HA3 -0.132 3.841 3.960 0.020 0.000 0.244 107 G C -2.527 172.393 174.900 0.033 0.000 1.302 107 G CA -0.395 44.723 45.100 0.029 0.000 0.903 107 G HN 0.703 nan 8.290 nan 0.000 0.575 108 P HA 0.403 nan 4.420 nan 0.000 0.272 108 P C -2.660 174.669 177.300 0.048 0.000 1.223 108 P CA -1.030 62.092 63.100 0.037 0.000 0.784 108 P CB 0.083 31.804 31.700 0.035 0.000 0.923 109 P HA 0.142 nan 4.420 nan 0.000 0.266 109 P C -0.588 176.754 177.300 0.071 0.000 1.215 109 P CA 0.625 63.761 63.100 0.059 0.000 0.763 109 P CB 0.066 31.796 31.700 0.050 0.000 0.806 110 T N 4.149 118.760 114.554 0.096 0.000 2.841 110 T HA 0.309 4.671 4.350 0.020 0.000 0.285 110 T C -0.362 174.432 174.700 0.157 0.000 0.991 110 T CA -0.522 61.645 62.100 0.112 0.000 0.966 110 T CB 0.757 69.693 68.868 0.114 0.000 0.962 110 T HN 0.136 nan 8.240 nan 0.000 0.438 111 L N 5.061 126.375 121.223 0.151 0.000 2.407 111 L HA 0.298 4.650 4.340 0.020 0.000 0.282 111 L C 0.866 177.915 176.870 0.298 0.000 1.110 111 L CA 0.268 55.237 54.840 0.214 0.000 0.863 111 L CB -0.333 41.806 42.059 0.135 0.000 1.207 111 L HN 0.730 nan 8.230 nan 0.000 0.454 112 L N 4.664 126.104 121.223 0.361 0.000 2.068 112 L HA 0.255 4.607 4.340 0.020 0.000 0.204 112 L C 1.009 178.081 176.870 0.338 0.000 1.076 112 L CA 0.880 55.941 54.840 0.369 0.000 0.753 112 L CB -0.433 41.903 42.059 0.462 0.000 0.910 112 L HN 0.777 nan 8.230 nan 0.000 0.439 113 A N -1.284 121.770 122.820 0.390 0.000 2.568 113 A HA 0.704 5.036 4.320 0.020 0.000 0.291 113 A C -1.532 176.354 177.584 0.504 0.000 1.159 113 A CA -0.537 51.583 52.037 0.138 0.000 0.679 113 A CB 1.613 20.345 19.000 -0.447 0.000 1.285 113 A HN 0.105 nan 8.150 nan 0.000 0.428 114 Q N -0.997 118.987 119.800 0.306 0.000 2.421 114 Q HA 0.618 4.970 4.340 0.020 0.000 0.280 114 Q C -0.446 175.733 176.000 0.299 0.000 1.085 114 Q CA -0.712 55.345 55.803 0.424 0.000 0.807 114 Q CB 2.737 31.710 28.738 0.391 0.000 1.405 114 Q HN 1.210 nan 8.270 nan 0.000 0.419 115 G N 0.830 109.881 108.800 0.418 0.000 2.694 115 G HA2 0.793 4.765 3.960 0.020 0.000 0.290 115 G HA3 0.793 4.765 3.960 0.020 0.000 0.290 115 G C -1.340 173.805 174.900 0.408 0.000 1.386 115 G CA -0.598 44.726 45.100 0.373 0.000 0.872 115 G HN 0.426 nan 8.290 nan 0.000 0.475 116 R N -0.553 120.158 120.500 0.351 0.000 2.799 116 R HA 0.731 5.083 4.340 0.020 0.000 0.270 116 R C -1.250 175.222 176.300 0.287 0.000 1.010 116 R CA -0.953 55.321 56.100 0.290 0.000 0.916 116 R CB 2.512 32.889 30.300 0.128 0.000 1.228 116 R HN 0.546 nan 8.270 nan 0.000 0.469 117 Q N 0.553 120.493 119.800 0.234 0.000 2.479 117 Q HA 0.325 4.677 4.340 0.020 0.000 0.276 117 Q C -1.756 174.293 176.000 0.081 0.000 0.989 117 Q CA -0.458 55.448 55.803 0.172 0.000 0.864 117 Q CB 3.094 31.988 28.738 0.260 0.000 1.444 117 Q HN 0.678 nan 8.270 nan 0.000 0.388 118 T N 1.437 116.016 114.554 0.042 0.000 2.824 118 T HA 0.605 4.967 4.350 0.020 0.000 0.282 118 T C -1.039 173.659 174.700 -0.003 0.000 0.993 118 T CA -0.479 61.621 62.100 -0.000 0.000 0.967 118 T CB 1.529 70.387 68.868 -0.016 0.000 0.960 118 T HN 0.288 nan 8.240 nan 0.000 0.441 119 V N 2.167 122.067 119.914 -0.023 0.000 2.588 119 V HA 0.795 4.927 4.120 0.020 0.000 0.304 119 V C -0.142 175.921 176.094 -0.051 0.000 1.042 119 V CA -0.870 61.420 62.300 -0.016 0.000 0.877 119 V CB 1.823 33.648 31.823 0.004 0.000 0.996 119 V HN 1.121 nan 8.190 nan 0.000 0.425 120 A N 3.436 126.239 122.820 -0.028 0.000 2.312 120 A HA 0.606 4.938 4.320 0.020 0.000 0.328 120 A C -0.311 177.307 177.584 0.056 0.000 1.158 120 A CA -0.328 51.697 52.037 -0.021 0.000 0.821 120 A CB 0.837 19.875 19.000 0.063 0.000 1.170 120 A HN 0.850 nan 8.150 nan 0.000 0.490 121 C N 2.762 122.131 119.300 0.115 0.000 2.200 121 C HA 0.593 5.066 4.460 0.020 0.000 0.328 121 C C 0.034 175.103 174.990 0.131 0.000 1.148 121 C CA -0.133 58.952 59.018 0.112 0.000 1.624 121 C CB -1.382 26.417 27.740 0.099 0.000 2.167 121 C HN 0.788 nan 8.230 nan 0.000 0.484 122 M N 3.175 122.827 119.600 0.087 0.000 2.383 122 M HA 0.496 4.988 4.480 0.020 0.000 0.325 122 M C -0.171 176.153 176.300 0.040 0.000 1.092 122 M CA -0.180 55.158 55.300 0.064 0.000 0.961 122 M CB 1.254 33.891 32.600 0.062 0.000 1.672 122 M HN 0.531 nan 8.290 nan 0.000 0.438 123 R N 1.566 122.081 120.500 0.024 0.000 2.437 123 R HA 0.507 4.859 4.340 0.020 0.000 0.310 123 R C -0.751 175.554 176.300 0.008 0.000 0.955 123 R CA -0.758 55.351 56.100 0.016 0.000 0.851 123 R CB 1.195 31.502 30.300 0.011 0.000 1.161 123 R HN 0.637 nan 8.270 nan 0.000 0.446 124 R N 2.850 123.356 120.500 0.011 0.000 2.413 124 R HA 0.068 4.420 4.340 0.020 0.000 0.333 124 R C -0.040 176.259 176.300 -0.003 0.000 1.074 124 R CA 0.674 56.779 56.100 0.008 0.000 0.982 124 R CB 0.542 30.851 30.300 0.015 0.000 0.981 124 R HN 0.792 nan 8.270 nan 0.000 0.452 125 A N 2.588 125.398 122.820 -0.017 0.000 2.189 125 A HA 0.237 4.569 4.320 0.020 0.000 0.177 125 A C 0.893 178.442 177.584 -0.058 0.000 1.745 125 A CA 0.358 52.377 52.037 -0.030 0.000 1.284 125 A CB 0.188 19.170 19.000 -0.030 0.000 1.508 125 A HN 0.720 nan 8.150 nan 0.000 0.440 126 G N -0.924 107.825 108.800 -0.085 0.000 2.928 126 G HA2 0.304 4.276 3.960 0.020 0.000 0.163 126 G HA3 0.304 4.276 3.960 0.020 0.000 0.163 126 G C 0.879 175.690 174.900 -0.148 0.000 1.573 126 G CA 0.567 45.554 45.100 -0.188 0.000 1.084 126 G HN 0.253 nan 8.290 nan 0.000 0.569 127 H N 0.672 119.742 119.070 0.001 0.000 2.289 127 H HA 0.067 4.635 4.556 0.020 0.000 0.296 127 H C 1.487 176.818 175.328 0.004 0.000 1.091 127 H CA 1.559 57.608 56.048 0.002 0.000 1.274 127 H CB -0.559 29.204 29.762 0.002 0.000 1.364 127 H HN 0.863 nan 8.280 nan 0.000 0.490 128 G N -0.280 108.596 108.800 0.127 0.000 2.634 128 G HA2 0.142 4.114 3.960 0.020 0.000 0.568 128 G HA3 0.142 4.114 3.960 0.020 0.000 0.568 128 G C -1.650 173.275 174.900 0.040 0.000 1.495 128 G CA -0.854 44.325 45.100 0.132 0.000 0.903 128 G HN 0.148 nan 8.290 nan 0.000 0.646 129 L N 2.014 123.264 121.223 0.046 0.000 2.317 129 L HA 0.748 5.100 4.340 0.020 0.000 0.281 129 L C 0.293 177.168 176.870 0.009 0.000 1.024 129 L CA -0.632 54.223 54.840 0.024 0.000 0.810 129 L CB 1.803 43.883 42.059 0.035 0.000 1.240 129 L HN 0.575 nan 8.230 nan 0.000 0.427 130 E N 3.057 123.250 120.200 -0.012 0.000 2.256 130 E HA 0.458 4.820 4.350 0.020 0.000 0.267 130 E C -2.527 174.047 176.600 -0.044 0.000 0.892 130 E CA -2.073 54.305 56.400 -0.037 0.000 0.775 130 E CB 2.165 31.836 29.700 -0.048 0.000 1.207 130 E HN 0.180 nan 8.360 nan 0.000 0.420 131 P HA 0.067 nan 4.420 nan 0.000 0.276 131 P C -0.391 176.862 177.300 -0.079 0.000 1.243 131 P CA -0.262 62.743 63.100 -0.157 0.000 0.768 131 P CB 0.601 31.946 31.700 -0.593 0.000 0.856 132 V N 0.186 120.108 119.914 0.014 0.000 2.881 132 V HA 0.498 4.630 4.120 0.020 0.000 0.316 132 V C 0.235 176.373 176.094 0.072 0.000 1.070 132 V CA -1.494 60.825 62.300 0.030 0.000 0.976 132 V CB 1.445 33.284 31.823 0.027 0.000 1.038 132 V HN 0.453 nan 8.190 nan 0.000 0.446 133 E N 1.629 121.860 120.200 0.051 0.000 2.558 133 E HA 0.119 4.481 4.350 0.020 0.000 0.255 133 E C -0.364 176.269 176.600 0.056 0.000 0.968 133 E CA -0.237 56.196 56.400 0.055 0.000 0.939 133 E CB 0.864 30.585 29.700 0.034 0.000 0.921 133 E HN 0.686 nan 8.360 nan 0.000 0.477 134 V N 7.915 127.865 119.914 0.059 0.000 2.475 134 V HA 0.005 4.137 4.120 0.020 0.000 0.292 134 V C -1.919 174.200 176.094 0.041 0.000 1.003 134 V CA -0.938 61.391 62.300 0.047 0.000 1.120 134 V CB 0.017 31.862 31.823 0.037 0.000 0.937 134 V HN 0.793 nan 8.190 nan 0.000 0.476 135 P HA 0.004 nan 4.420 nan 0.000 0.264 135 P C 0.839 178.159 177.300 0.033 0.000 1.183 135 P CA 0.557 63.677 63.100 0.034 0.000 0.763 135 P CB 0.632 32.352 31.700 0.033 0.000 0.807 136 A N 3.865 126.701 122.820 0.027 0.000 1.929 136 A HA -0.321 4.011 4.320 0.020 0.000 0.221 136 A C 2.130 179.731 177.584 0.028 0.000 1.211 136 A CA 2.217 54.269 52.037 0.025 0.000 0.657 136 A CB -1.364 17.647 19.000 0.018 0.000 0.827 136 A HN 0.670 nan 8.150 nan 0.000 0.462 137 E N -1.104 119.111 120.200 0.025 0.000 2.110 137 E HA -0.191 4.171 4.350 0.020 0.000 0.193 137 E C 1.889 178.510 176.600 0.036 0.000 0.988 137 E CA 1.338 57.752 56.400 0.023 0.000 0.804 137 E CB -0.141 29.567 29.700 0.013 0.000 0.745 137 E HN 0.499 nan 8.360 nan 0.000 0.458 138 L N 0.960 122.214 121.223 0.051 0.000 2.095 138 L HA -0.055 4.297 4.340 0.020 0.000 0.204 138 L C 2.260 179.192 176.870 0.103 0.000 1.080 138 L CA 1.334 56.228 54.840 0.089 0.000 0.759 138 L CB -0.195 41.919 42.059 0.092 0.000 0.914 138 L HN -0.033 nan 8.230 nan 0.000 0.439 139 R N -0.772 119.769 120.500 0.068 0.000 2.080 139 R HA -0.187 4.165 4.340 0.020 0.000 0.236 139 R C 2.413 178.752 176.300 0.065 0.000 1.137 139 R CA 1.813 57.948 56.100 0.058 0.000 0.943 139 R CB -0.518 29.805 30.300 0.038 0.000 0.846 139 R HN 0.290 nan 8.270 nan 0.000 0.431 140 R N 0.133 120.664 120.500 0.052 0.000 2.139 140 R HA -0.150 4.202 4.340 0.020 0.000 0.243 140 R C 2.240 178.576 176.300 0.060 0.000 1.145 140 R CA 1.501 57.627 56.100 0.042 0.000 0.976 140 R CB -0.223 30.094 30.300 0.028 0.000 0.866 140 R HN 0.273 nan 8.270 nan 0.000 0.449 141 A N 0.435 123.311 122.820 0.093 0.000 1.897 141 A HA -0.065 4.267 4.320 0.020 0.000 0.215 141 A C 2.048 179.823 177.584 0.318 0.000 1.181 141 A CA 0.854 52.976 52.037 0.143 0.000 0.620 141 A CB -0.280 18.768 19.000 0.080 0.000 0.821 141 A HN 0.212 nan 8.150 nan 0.000 0.443 142 L N -0.277 121.106 121.223 0.267 0.000 2.217 142 L HA -0.091 4.261 4.340 0.020 0.000 0.211 142 L C 2.688 179.644 176.870 0.142 0.000 1.107 142 L CA 0.970 55.937 54.840 0.212 0.000 0.783 142 L CB -0.371 41.745 42.059 0.094 0.000 0.919 142 L HN 0.274 nan 8.230 nan 0.000 0.442 143 S N 0.417 116.172 115.700 0.092 0.000 2.359 143 S HA -0.187 4.295 4.470 0.020 0.000 0.224 143 S C 1.915 176.520 174.600 0.008 0.000 1.035 143 S CA 1.371 59.595 58.200 0.040 0.000 1.018 143 S CB -0.287 62.925 63.200 0.021 0.000 0.876 143 S HN 0.464 nan 8.310 nan 0.000 0.448 144 R N -0.163 120.328 120.500 -0.015 0.000 2.285 144 R HA -0.013 4.339 4.340 0.020 0.000 0.213 144 R C 0.292 176.372 176.300 -0.366 0.000 1.068 144 R CA 0.834 56.824 56.100 -0.184 0.000 1.004 144 R CB -0.289 29.857 30.300 -0.256 0.000 0.873 144 R HN 0.461 nan 8.270 nan 0.000 0.467 145 Y N 0.127 120.425 120.300 -0.004 0.000 2.751 145 Y HA 0.486 5.046 4.550 0.017 0.000 0.289 145 Y C 0.470 176.348 175.900 -0.038 0.000 1.110 145 Y CA -0.552 57.538 58.100 -0.017 0.000 1.251 145 Y CB 0.827 39.276 38.460 -0.018 0.000 1.178 145 Y HN 0.057 nan 8.280 nan 0.000 0.540 146 A N 0.000 122.844 122.820 0.041 0.000 2.254 146 A HA 0.000 4.332 4.320 0.020 0.000 0.244 146 A CA 0.000 52.046 52.037 0.015 0.000 0.836 146 A CB 0.000 19.008 19.000 0.013 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486