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 2bv6_1_A DATA FIRST_RESID 6 DATA SEQUENCE NLKEQLCFSL YNAQRQVNRY YSNKVFKKYN LTYPQFLVLT ILWDESPVNV DATA SEQUENCE KKVVTELALD TGTVSPLLKR XEQVDLIKRE RSEVDQREVF IHLTDKSETI DATA SEQUENCE RPELSNASDK VASASSLSQD EVKELNRLLG KVIHAF 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.454 175.510 -0.093 0.000 1.280 6 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 6 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 7 L N 2.400 123.524 121.223 -0.164 0.000 2.418 7 L HA 0.116 4.456 4.340 0.000 0.000 0.218 7 L C 1.770 178.580 176.870 -0.102 0.000 1.125 7 L CA 0.599 55.283 54.840 -0.261 0.000 0.835 7 L CB -0.005 41.723 42.059 -0.551 0.000 0.953 7 L HN 0.463 nan 8.230 nan 0.000 0.454 8 K N -0.024 120.341 120.400 -0.058 0.000 2.211 8 K HA -0.106 4.214 4.320 0.000 0.000 0.203 8 K C 1.519 178.131 176.600 0.020 0.000 1.050 8 K CA 0.712 56.995 56.287 -0.006 0.000 0.945 8 K CB 0.134 32.627 32.500 -0.012 0.000 0.732 8 K HN 0.196 nan 8.250 nan 0.000 0.451 9 E N 0.686 120.892 120.200 0.010 0.000 2.481 9 E HA -0.029 4.322 4.350 0.000 0.000 0.195 9 E C 0.011 176.648 176.600 0.062 0.000 1.047 9 E CA 0.508 56.925 56.400 0.028 0.000 0.867 9 E CB 0.243 29.951 29.700 0.014 0.000 0.858 9 E HN 0.197 nan 8.360 nan 0.000 0.513 10 Q N 1.047 120.904 119.800 0.095 0.000 2.406 10 Q HA 0.200 4.540 4.340 0.000 0.000 0.242 10 Q C 1.437 177.568 176.000 0.218 0.000 1.036 10 Q CA -0.141 55.779 55.803 0.196 0.000 0.904 10 Q CB 1.275 30.229 28.738 0.361 0.000 1.244 10 Q HN 0.209 nan 8.270 nan 0.000 0.478 11 L N 0.615 121.924 121.223 0.144 0.000 2.013 11 L HA -0.318 4.022 4.340 0.000 0.000 0.212 11 L C 1.917 178.857 176.870 0.117 0.000 1.073 11 L CA 1.241 56.150 54.840 0.115 0.000 0.753 11 L CB -0.223 41.887 42.059 0.085 0.000 0.890 11 L HN 0.684 nan 8.230 nan 0.000 0.432 12 C N -0.692 118.664 119.300 0.093 0.000 2.398 12 C HA -0.241 4.219 4.460 0.000 0.000 0.276 12 C C 2.564 177.517 174.990 -0.062 0.000 1.222 12 C CA 0.948 59.951 59.018 -0.024 0.000 1.746 12 C CB -1.102 26.555 27.740 -0.138 0.000 2.039 12 C HN 0.433 nan 8.230 nan 0.000 0.470 13 F N 0.927 120.911 119.950 0.057 0.000 2.206 13 F HA -0.094 4.433 4.527 0.000 0.000 0.298 13 F C 2.637 178.506 175.800 0.114 0.000 1.090 13 F CA 1.543 59.592 58.000 0.081 0.000 1.323 13 F CB -0.763 38.262 39.000 0.041 0.000 1.028 13 F HN 0.081 nan 8.300 nan 0.000 0.492 14 S N 0.705 116.558 115.700 0.253 0.000 2.353 14 S HA -0.173 4.297 4.470 0.000 0.000 0.222 14 S C 2.166 176.834 174.600 0.115 0.000 1.035 14 S CA 1.278 59.572 58.200 0.155 0.000 1.025 14 S CB -0.670 62.598 63.200 0.114 0.000 0.902 14 S HN 0.238 nan 8.310 nan 0.000 0.440 15 L N -0.213 121.073 121.223 0.104 0.000 1.970 15 L HA -0.169 4.171 4.340 0.000 0.000 0.212 15 L C 2.371 179.274 176.870 0.055 0.000 1.071 15 L CA 1.893 56.775 54.840 0.070 0.000 0.751 15 L CB -0.716 41.385 42.059 0.070 0.000 0.889 15 L HN 0.324 nan 8.230 nan 0.000 0.432 16 Y N 1.293 121.579 120.300 -0.023 0.000 2.069 16 Y HA -0.356 4.194 4.550 0.000 0.000 0.278 16 Y C 2.610 178.497 175.900 -0.021 0.000 1.175 16 Y CA 2.085 60.159 58.100 -0.043 0.000 1.134 16 Y CB -0.360 38.047 38.460 -0.089 0.000 0.965 16 Y HN 0.229 nan 8.280 nan 0.000 0.498 17 N N 0.305 119.048 118.700 0.071 0.000 2.142 17 N HA -0.160 4.580 4.740 0.000 0.000 0.186 17 N C 1.987 177.448 175.510 -0.081 0.000 1.023 17 N CA 1.274 54.323 53.050 -0.003 0.000 0.852 17 N CB -0.711 37.864 38.487 0.146 0.000 0.998 17 N HN 0.534 nan 8.380 nan 0.000 0.424 18 A N 1.413 124.209 122.820 -0.040 0.000 1.849 18 A HA -0.259 4.061 4.320 0.000 0.000 0.217 18 A C 2.271 179.794 177.584 -0.101 0.000 1.202 18 A CA 2.075 54.084 52.037 -0.047 0.000 0.629 18 A CB -0.970 18.024 19.000 -0.010 0.000 0.834 18 A HN 0.283 nan 8.150 nan 0.000 0.447 19 Q N -0.309 119.410 119.800 -0.135 0.000 2.045 19 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 19 Q C 2.131 177.957 176.000 -0.290 0.000 0.991 19 Q CA 2.570 58.249 55.803 -0.206 0.000 0.851 19 Q CB -0.452 28.158 28.738 -0.213 0.000 0.911 19 Q HN 0.495 nan 8.270 nan 0.000 0.418 20 R N -0.184 120.100 120.500 -0.360 0.000 2.119 20 R HA -0.173 4.168 4.340 0.000 0.000 0.246 20 R C 2.211 178.379 176.300 -0.220 0.000 1.146 20 R CA 2.110 57.991 56.100 -0.366 0.000 0.962 20 R CB -0.511 29.476 30.300 -0.523 0.000 0.863 20 R HN 0.385 nan 8.270 nan 0.000 0.442 21 Q N -0.380 119.320 119.800 -0.168 0.000 1.990 21 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 21 Q C 2.225 178.157 176.000 -0.113 0.000 0.980 21 Q CA 1.842 57.575 55.803 -0.115 0.000 0.832 21 Q CB -0.625 28.057 28.738 -0.093 0.000 0.897 21 Q HN 0.287 nan 8.270 nan 0.000 0.427 22 V N 1.809 121.655 119.914 -0.114 0.000 2.380 22 V HA -0.296 3.825 4.120 0.000 0.000 0.251 22 V C 2.129 178.190 176.094 -0.054 0.000 1.063 22 V CA 2.072 64.332 62.300 -0.066 0.000 1.055 22 V CB -0.868 30.971 31.823 0.026 0.000 0.657 22 V HN 0.480 nan 8.190 nan 0.000 0.455 23 N N 0.060 118.650 118.700 -0.183 0.000 2.135 23 N HA -0.222 4.518 4.740 0.000 0.000 0.186 23 N C 2.142 177.561 175.510 -0.152 0.000 1.027 23 N CA 1.188 54.127 53.050 -0.184 0.000 0.849 23 N CB -0.122 38.180 38.487 -0.308 0.000 1.002 23 N HN 0.405 nan 8.380 nan 0.000 0.425 24 R N -0.272 120.153 120.500 -0.126 0.000 2.115 24 R HA -0.294 4.046 4.340 0.000 0.000 0.239 24 R C 2.186 178.425 176.300 -0.103 0.000 1.133 24 R CA 2.071 58.115 56.100 -0.092 0.000 0.935 24 R CB -0.896 29.366 30.300 -0.063 0.000 0.853 24 R HN 0.404 nan 8.270 nan 0.000 0.433 25 Y N 0.487 120.638 120.300 -0.249 0.000 1.993 25 Y HA -0.352 4.198 4.550 0.000 0.000 0.267 25 Y C 2.006 177.701 175.900 -0.342 0.000 1.155 25 Y CA 2.152 60.066 58.100 -0.311 0.000 1.105 25 Y CB -1.222 36.972 38.460 -0.444 0.000 0.960 25 Y HN 0.222 nan 8.280 nan 0.000 0.486 26 Y N -0.725 119.226 120.300 -0.582 0.000 2.207 26 Y HA -0.287 4.264 4.550 0.000 0.000 0.287 26 Y C 3.090 178.300 175.900 -1.150 0.000 1.156 26 Y CA 1.157 58.672 58.100 -0.976 0.000 1.182 26 Y CB -0.524 37.298 38.460 -1.062 0.000 0.979 26 Y HN 0.223 nan 8.280 nan 0.000 0.521 27 S N 0.043 115.283 115.700 -0.767 0.000 2.383 27 S HA -0.187 4.283 4.470 0.000 0.000 0.229 27 S C 1.756 176.258 174.600 -0.163 0.000 1.030 27 S CA 1.647 59.588 58.200 -0.432 0.000 1.002 27 S CB -0.221 62.897 63.200 -0.137 0.000 0.829 27 S HN 0.480 nan 8.310 nan 0.000 0.467 28 N N 1.073 119.658 118.700 -0.192 0.000 2.197 28 N HA -0.009 4.731 4.740 0.000 0.000 0.184 28 N C 1.727 177.159 175.510 -0.130 0.000 1.030 28 N CA 0.825 53.807 53.050 -0.113 0.000 0.851 28 N CB -0.551 37.883 38.487 -0.088 0.000 1.003 28 N HN 0.426 nan 8.380 nan 0.000 0.430 29 K N 0.886 121.125 120.400 -0.268 0.000 2.152 29 K HA -0.072 4.248 4.320 0.000 0.000 0.206 29 K C 1.046 177.598 176.600 -0.080 0.000 1.048 29 K CA 1.154 57.298 56.287 -0.238 0.000 0.933 29 K CB 0.345 32.518 32.500 -0.544 0.000 0.721 29 K HN 0.004 nan 8.250 nan 0.000 0.447 30 V N -1.370 118.537 119.914 -0.012 0.000 3.629 30 V HA -0.041 4.079 4.120 0.000 0.000 0.194 30 V C 1.521 177.830 176.094 0.358 0.000 1.343 30 V CA -0.007 62.406 62.300 0.189 0.000 1.292 30 V CB -0.679 31.290 31.823 0.244 0.000 1.287 30 V HN 0.006 nan 8.190 nan 0.000 0.554 31 F N 2.974 122.962 119.950 0.064 0.000 2.076 31 F HA -0.343 4.184 4.527 0.000 0.000 0.294 31 F C 2.465 178.324 175.800 0.099 0.000 1.078 31 F CA 2.470 60.525 58.000 0.091 0.000 1.247 31 F CB -1.101 37.935 39.000 0.061 0.000 0.984 31 F HN 0.396 nan 8.300 nan 0.000 0.491 32 K N 0.559 121.107 120.400 0.247 0.000 2.097 32 K HA -0.196 4.124 4.320 0.000 0.000 0.205 32 K C 2.037 178.668 176.600 0.052 0.000 1.050 32 K CA 1.645 58.007 56.287 0.125 0.000 0.938 32 K CB -0.593 31.948 32.500 0.069 0.000 0.718 32 K HN 0.203 nan 8.250 nan 0.000 0.442 33 K N 0.076 120.482 120.400 0.009 0.000 2.218 33 K HA -0.182 4.138 4.320 0.000 0.000 0.205 33 K C 0.618 176.990 176.600 -0.380 0.000 1.046 33 K CA 1.544 57.709 56.287 -0.203 0.000 0.933 33 K CB -0.026 32.312 32.500 -0.270 0.000 0.728 33 K HN 0.414 nan 8.250 nan 0.000 0.454 34 Y N -1.073 119.266 120.300 0.064 0.000 2.500 34 Y HA 0.153 4.703 4.550 0.000 0.000 0.246 34 Y C 0.076 175.995 175.900 0.031 0.000 1.146 34 Y CA -0.226 57.902 58.100 0.046 0.000 1.230 34 Y CB 0.609 39.098 38.460 0.050 0.000 1.214 34 Y HN 0.148 nan 8.280 nan 0.000 0.526 35 N N 0.936 119.732 118.700 0.160 0.000 2.780 35 N HA -0.178 4.562 4.740 0.000 0.000 0.247 35 N C -1.268 174.287 175.510 0.075 0.000 1.076 35 N CA 0.304 53.419 53.050 0.108 0.000 0.688 35 N CB -1.282 37.249 38.487 0.074 0.000 0.957 35 N HN 0.327 nan 8.380 nan 0.000 0.551 36 L N -0.633 120.622 121.223 0.053 0.000 2.376 36 L HA 0.699 5.039 4.340 0.000 0.000 0.267 36 L C 1.100 177.884 176.870 -0.143 0.000 1.035 36 L CA -0.292 54.456 54.840 -0.153 0.000 0.800 36 L CB 1.615 43.397 42.059 -0.462 0.000 1.290 36 L HN 0.412 nan 8.230 nan 0.000 0.462 37 T N -3.625 110.784 114.554 -0.242 0.000 2.900 37 T HA 0.265 4.615 4.350 0.000 0.000 0.295 37 T C 0.611 175.305 174.700 -0.009 0.000 1.044 37 T CA -0.560 61.554 62.100 0.023 0.000 0.995 37 T CB 1.059 69.974 68.868 0.078 0.000 1.072 37 T HN 0.486 nan 8.240 nan 0.000 0.473 38 Y N 3.518 124.015 120.300 0.328 0.000 2.002 38 Y HA -0.097 4.454 4.550 0.000 0.000 0.268 38 Y C -0.639 175.429 175.900 0.281 0.000 1.177 38 Y CA 2.686 61.077 58.100 0.485 0.000 1.111 38 Y CB -1.219 37.500 38.460 0.431 0.000 0.952 38 Y HN 0.595 nan 8.280 nan 0.000 0.491 39 P HA -0.239 nan 4.420 nan 0.000 0.215 39 P C 1.197 178.456 177.300 -0.070 0.000 1.157 39 P CA 2.336 65.487 63.100 0.085 0.000 0.874 39 P CB -0.217 31.538 31.700 0.091 0.000 0.790 40 Q N -1.350 118.400 119.800 -0.083 0.000 2.133 40 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 40 Q C 2.180 178.023 176.000 -0.263 0.000 0.991 40 Q CA 1.511 57.213 55.803 -0.169 0.000 0.867 40 Q CB -0.705 27.936 28.738 -0.162 0.000 0.911 40 Q HN 0.238 nan 8.270 nan 0.000 0.417 41 F N 0.935 120.624 119.950 -0.435 0.000 2.095 41 F HA -0.212 4.315 4.527 0.000 0.000 0.298 41 F C 1.676 177.251 175.800 -0.374 0.000 1.104 41 F CA 1.342 59.056 58.000 -0.477 0.000 1.232 41 F CB -0.381 38.256 39.000 -0.605 0.000 0.987 41 F HN -0.031 nan 8.300 nan 0.000 0.475 42 L N -0.268 120.507 121.223 -0.747 0.000 2.042 42 L HA -0.237 4.103 4.340 0.000 0.000 0.210 42 L C 2.502 179.056 176.870 -0.527 0.000 1.076 42 L CA 1.269 55.679 54.840 -0.717 0.000 0.749 42 L CB -0.960 40.896 42.059 -0.339 0.000 0.893 42 L HN 0.097 nan 8.230 nan 0.000 0.432 43 V N 0.273 119.944 119.914 -0.406 0.000 2.255 43 V HA -0.318 3.803 4.120 0.000 0.000 0.247 43 V C 2.430 178.223 176.094 -0.502 0.000 1.051 43 V CA 1.843 63.929 62.300 -0.355 0.000 1.018 43 V CB -0.404 31.255 31.823 -0.274 0.000 0.641 43 V HN 0.356 nan 8.190 nan 0.000 0.445 44 L N -0.435 120.368 121.223 -0.701 0.000 2.079 44 L HA -0.197 4.143 4.340 0.000 0.000 0.210 44 L C 2.600 178.722 176.870 -1.247 0.000 1.081 44 L CA 1.962 56.088 54.840 -1.190 0.000 0.752 44 L CB -1.197 39.898 42.059 -1.607 0.000 0.896 44 L HN 0.390 nan 8.230 nan 0.000 0.433 45 T N 0.397 114.473 114.554 -0.796 0.000 2.684 45 T HA -0.192 4.158 4.350 0.000 0.000 0.267 45 T C 1.932 176.511 174.700 -0.202 0.000 1.036 45 T CA 1.489 63.409 62.100 -0.301 0.000 1.148 45 T CB -0.226 68.356 68.868 -0.477 0.000 0.863 45 T HN 0.215 nan 8.240 nan 0.000 0.436 46 I N 0.606 121.006 120.570 -0.283 0.000 2.179 46 I HA -0.132 4.038 4.170 0.000 0.000 0.242 46 I C 2.304 178.319 176.117 -0.169 0.000 1.088 46 I CA 1.279 62.470 61.300 -0.183 0.000 1.357 46 I CB -0.397 37.495 38.000 -0.180 0.000 1.051 46 I HN 0.204 nan 8.210 nan 0.000 0.409 47 L N -0.643 120.408 121.223 -0.287 0.000 2.201 47 L HA -0.185 4.155 4.340 0.000 0.000 0.212 47 L C 2.330 179.122 176.870 -0.131 0.000 1.105 47 L CA 0.890 55.580 54.840 -0.250 0.000 0.775 47 L CB -0.454 41.388 42.059 -0.361 0.000 0.913 47 L HN 0.442 nan 8.230 nan 0.000 0.440 48 W N 0.017 121.258 121.300 -0.100 0.000 2.519 48 W HA -0.144 4.516 4.660 0.000 0.000 0.266 48 W C 2.294 178.774 176.519 -0.065 0.000 1.253 48 W CA 0.798 58.094 57.345 -0.081 0.000 1.274 48 W CB -0.453 28.952 29.460 -0.091 0.000 1.114 48 W HN 0.315 nan 8.180 nan 0.000 0.596 49 D N 0.055 120.535 120.400 0.134 0.000 2.271 49 D HA -0.093 4.547 4.640 0.000 0.000 0.206 49 D C -0.257 176.059 176.300 0.028 0.000 0.967 49 D CA 0.960 55.000 54.000 0.066 0.000 0.867 49 D CB 0.555 41.375 40.800 0.033 0.000 0.960 49 D HN -0.075 nan 8.370 nan 0.000 0.509 50 E N -0.159 120.042 120.200 0.001 0.000 2.373 50 E HA 0.275 4.625 4.350 0.000 0.000 0.251 50 E C 0.392 176.971 176.600 -0.034 0.000 0.923 50 E CA -0.369 56.018 56.400 -0.021 0.000 0.798 50 E CB 1.411 31.088 29.700 -0.039 0.000 1.303 50 E HN -0.207 nan 8.360 nan 0.000 0.412 51 S N 4.129 119.821 115.700 -0.013 0.000 2.402 51 S HA -0.160 4.310 4.470 0.000 0.000 0.281 51 S C -1.762 172.810 174.600 -0.045 0.000 1.097 51 S CA 1.904 60.101 58.200 -0.004 0.000 1.368 51 S CB -0.833 62.372 63.200 0.008 0.000 1.255 51 S HN 0.602 nan 8.310 nan 0.000 0.450 52 P HA 0.653 nan 4.420 nan 0.000 0.304 52 P C -1.448 175.731 177.300 -0.203 0.000 1.381 52 P CA -0.330 62.608 63.100 -0.270 0.000 0.995 52 P CB 2.280 33.739 31.700 -0.403 0.000 1.194 53 V N 2.551 122.366 119.914 -0.165 0.000 3.007 53 V HA 0.420 4.540 4.120 0.000 0.000 0.311 53 V C -0.606 175.523 176.094 0.059 0.000 1.120 53 V CA -1.013 61.252 62.300 -0.059 0.000 0.980 53 V CB 2.374 34.156 31.823 -0.068 0.000 1.033 53 V HN 0.619 nan 8.190 nan 0.000 0.429 54 N N 3.401 122.180 118.700 0.132 0.000 2.497 54 N HA 0.085 4.825 4.740 0.000 0.000 0.268 54 N C 1.009 176.524 175.510 0.010 0.000 1.171 54 N CA 0.435 53.582 53.050 0.162 0.000 0.948 54 N CB 1.804 40.383 38.487 0.155 0.000 1.069 54 N HN 0.493 nan 8.380 nan 0.000 0.460 55 V N 4.938 124.821 119.914 -0.052 0.000 2.439 55 V HA -0.277 3.843 4.120 0.000 0.000 0.253 55 V C 2.177 178.239 176.094 -0.054 0.000 1.074 55 V CA 1.766 64.026 62.300 -0.067 0.000 1.076 55 V CB -0.398 31.369 31.823 -0.094 0.000 0.664 55 V HN 0.724 nan 8.190 nan 0.000 0.461 56 K N -0.165 120.206 120.400 -0.048 0.000 2.218 56 K HA -0.266 4.054 4.320 0.000 0.000 0.205 56 K C 2.198 178.784 176.600 -0.023 0.000 1.046 56 K CA 1.651 57.917 56.287 -0.034 0.000 0.933 56 K CB -0.187 32.297 32.500 -0.026 0.000 0.728 56 K HN 0.446 nan 8.250 nan 0.000 0.454 57 K N 0.922 121.309 120.400 -0.022 0.000 2.103 57 K HA -0.078 4.242 4.320 0.000 0.000 0.204 57 K C 1.865 178.443 176.600 -0.036 0.000 1.052 57 K CA 0.689 56.963 56.287 -0.023 0.000 0.945 57 K CB 0.182 32.668 32.500 -0.023 0.000 0.722 57 K HN -0.114 nan 8.250 nan 0.000 0.443 58 V N 0.658 120.542 119.914 -0.049 0.000 2.295 58 V HA -0.229 3.891 4.120 0.000 0.000 0.246 58 V C 2.232 178.300 176.094 -0.044 0.000 1.049 58 V CA 1.595 63.858 62.300 -0.062 0.000 1.024 58 V CB -0.175 31.603 31.823 -0.076 0.000 0.648 58 V HN 0.166 nan 8.190 nan 0.000 0.447 59 V N -0.308 119.584 119.914 -0.036 0.000 2.469 59 V HA -0.291 3.829 4.120 0.000 0.000 0.251 59 V C 2.509 178.596 176.094 -0.012 0.000 1.064 59 V CA 2.595 64.881 62.300 -0.024 0.000 1.066 59 V CB -0.981 30.828 31.823 -0.024 0.000 0.667 59 V HN 0.605 nan 8.190 nan 0.000 0.461 60 T N -0.571 113.977 114.554 -0.010 0.000 2.732 60 T HA -0.107 4.244 4.350 0.000 0.000 0.261 60 T C 1.775 176.480 174.700 0.008 0.000 1.040 60 T CA 1.193 63.295 62.100 0.005 0.000 1.145 60 T CB -0.212 68.661 68.868 0.007 0.000 0.866 60 T HN 0.458 nan 8.240 nan 0.000 0.427 61 E N 0.387 120.584 120.200 -0.006 0.000 2.418 61 E HA 0.087 4.437 4.350 0.000 0.000 0.197 61 E C -0.098 176.498 176.600 -0.006 0.000 1.026 61 E CA 0.378 56.774 56.400 -0.007 0.000 0.862 61 E CB -0.075 29.608 29.700 -0.028 0.000 0.799 61 E HN 0.315 nan 8.360 nan 0.000 0.518 62 L N -0.823 120.396 121.223 -0.007 0.000 2.309 62 L HA 0.440 4.780 4.340 0.000 0.000 0.261 62 L C 0.081 176.955 176.870 0.007 0.000 1.021 62 L CA -0.890 53.951 54.840 0.002 0.000 0.823 62 L CB 1.455 43.509 42.059 -0.008 0.000 1.366 62 L HN -0.242 nan 8.230 nan 0.000 0.423 63 A N 2.790 125.618 122.820 0.014 0.000 3.051 63 A HA 0.407 4.727 4.320 0.000 0.000 0.257 63 A C -0.212 177.375 177.584 0.005 0.000 1.785 63 A CA -0.088 51.954 52.037 0.009 0.000 1.420 63 A CB -1.357 17.648 19.000 0.008 0.000 1.063 63 A HN 0.507 nan 8.150 nan 0.000 0.630 64 L N 1.397 122.620 121.223 0.000 0.000 2.292 64 L HA 0.313 4.653 4.340 0.000 0.000 0.284 64 L C -0.085 176.782 176.870 -0.006 0.000 1.065 64 L CA -0.631 54.206 54.840 -0.005 0.000 0.806 64 L CB 1.092 43.144 42.059 -0.012 0.000 1.175 64 L HN 0.529 nan 8.230 nan 0.000 0.431 65 D N 1.032 121.428 120.400 -0.008 0.000 2.539 65 D HA 0.260 4.900 4.640 0.000 0.000 0.280 65 D C -0.034 176.259 176.300 -0.011 0.000 1.208 65 D CA -0.449 53.546 54.000 -0.008 0.000 1.088 65 D CB 0.753 41.547 40.800 -0.009 0.000 1.149 65 D HN 0.371 nan 8.370 nan 0.000 0.596 66 T N -0.629 113.919 114.554 -0.011 0.000 2.898 66 T HA 0.361 4.711 4.350 0.000 0.000 0.301 66 T C 1.166 175.858 174.700 -0.014 0.000 1.049 66 T CA 0.311 62.402 62.100 -0.014 0.000 1.095 66 T CB 0.735 69.596 68.868 -0.012 0.000 0.976 66 T HN 0.622 nan 8.240 nan 0.000 0.539 67 G N 1.648 110.437 108.800 -0.017 0.000 2.380 67 G HA2 -0.328 3.632 3.960 0.000 0.000 0.298 67 G HA3 -0.328 3.632 3.960 0.000 0.000 0.298 67 G C 0.848 175.739 174.900 -0.015 0.000 0.989 67 G CA 1.132 46.222 45.100 -0.017 0.000 0.836 67 G HN 1.019 nan 8.290 nan 0.000 0.511 68 T N -4.888 109.657 114.554 -0.016 0.000 2.978 68 T HA 0.291 4.641 4.350 0.000 0.000 0.248 68 T C 2.190 176.879 174.700 -0.017 0.000 1.018 68 T CA 1.220 63.313 62.100 -0.013 0.000 1.026 68 T CB 0.207 69.070 68.868 -0.009 0.000 1.032 68 T HN 0.320 nan 8.240 nan 0.000 0.485 69 V N 2.766 122.666 119.914 -0.023 0.000 2.255 69 V HA -0.130 3.990 4.120 0.000 0.000 0.243 69 V C 3.005 179.078 176.094 -0.034 0.000 1.038 69 V CA 2.100 64.382 62.300 -0.031 0.000 1.008 69 V CB -1.274 30.528 31.823 -0.035 0.000 0.645 69 V HN 0.538 nan 8.190 nan 0.000 0.449 70 S N 1.036 116.716 115.700 -0.033 0.000 2.368 70 S HA -0.199 4.271 4.470 0.000 0.000 0.226 70 S C -0.035 174.548 174.600 -0.028 0.000 1.044 70 S CA 2.234 60.414 58.200 -0.033 0.000 1.062 70 S CB -1.890 61.292 63.200 -0.031 0.000 0.931 70 S HN 0.489 nan 8.310 nan 0.000 0.440 71 P HA -0.058 nan 4.420 nan 0.000 0.213 71 P C 1.837 179.124 177.300 -0.021 0.000 1.170 71 P CA 0.560 63.649 63.100 -0.018 0.000 0.893 71 P CB -0.173 31.519 31.700 -0.013 0.000 0.784 72 L N -0.481 120.728 121.223 -0.023 0.000 1.997 72 L HA -0.212 4.128 4.340 0.000 0.000 0.216 72 L C 2.130 178.977 176.870 -0.040 0.000 1.074 72 L CA 2.021 56.844 54.840 -0.028 0.000 0.763 72 L CB -1.557 40.483 42.059 -0.031 0.000 0.890 72 L HN -0.107 nan 8.230 nan 0.000 0.434 73 L N -0.651 120.545 121.223 -0.044 0.000 2.141 73 L HA -0.211 4.129 4.340 0.000 0.000 0.209 73 L C 2.671 179.518 176.870 -0.038 0.000 1.094 73 L CA 1.648 56.458 54.840 -0.050 0.000 0.763 73 L CB -0.713 41.315 42.059 -0.052 0.000 0.908 73 L HN 0.408 nan 8.230 nan 0.000 0.437 74 K N 0.097 120.479 120.400 -0.030 0.000 2.026 74 K HA -0.134 4.186 4.320 0.000 0.000 0.208 74 K C 1.231 177.819 176.600 -0.021 0.000 1.048 74 K CA 0.789 57.063 56.287 -0.022 0.000 0.929 74 K CB 0.201 32.690 32.500 -0.019 0.000 0.713 74 K HN 0.048 nan 8.250 nan 0.000 0.439 78 Q N 0.509 120.303 119.800 -0.010 0.000 2.217 78 Q HA -0.131 4.209 4.340 0.000 0.000 0.209 78 Q C 1.337 177.336 176.000 -0.002 0.000 0.988 78 Q CA 1.916 57.716 55.803 -0.005 0.000 0.878 78 Q CB 0.070 28.805 28.738 -0.004 0.000 0.909 78 Q HN 0.146 nan 8.270 nan 0.000 0.424 79 V N 0.810 120.721 119.914 -0.004 0.000 3.252 79 V HA 0.008 4.128 4.120 0.000 0.000 0.350 79 V C -0.108 175.988 176.094 0.003 0.000 1.329 79 V CA 0.359 62.661 62.300 0.003 0.000 1.258 79 V CB -0.578 31.247 31.823 0.002 0.000 1.208 79 V HN 0.378 nan 8.190 nan 0.000 0.462 80 D N 0.011 120.411 120.400 -0.000 0.000 2.733 80 D HA -0.254 4.387 4.640 0.000 0.000 0.232 80 D C 0.822 177.118 176.300 -0.007 0.000 1.161 80 D CA 0.915 54.916 54.000 0.001 0.000 0.653 80 D CB -0.847 39.960 40.800 0.011 0.000 1.052 80 D HN 0.473 nan 8.370 nan 0.000 0.424 81 L N -0.757 120.449 121.223 -0.027 0.000 2.298 81 L HA 0.239 4.579 4.340 0.000 0.000 0.209 81 L C 1.393 178.217 176.870 -0.076 0.000 1.084 81 L CA 0.533 55.338 54.840 -0.058 0.000 0.816 81 L CB -0.053 41.953 42.059 -0.087 0.000 0.967 81 L HN 0.349 nan 8.230 nan 0.000 0.460 82 I N -4.265 116.272 120.570 -0.055 0.000 3.102 82 I HA 0.531 4.701 4.170 0.000 0.000 0.310 82 I C -1.110 175.008 176.117 0.001 0.000 1.246 82 I CA -1.113 60.162 61.300 -0.041 0.000 0.979 82 I CB 2.265 40.223 38.000 -0.070 0.000 1.267 82 I HN -0.326 nan 8.210 nan 0.000 0.451 83 K N 2.664 123.093 120.400 0.048 0.000 2.463 83 K HA 0.555 4.875 4.320 0.000 0.000 0.255 83 K C -1.307 175.375 176.600 0.136 0.000 0.942 83 K CA -0.481 55.848 56.287 0.069 0.000 0.814 83 K CB 1.586 34.115 32.500 0.048 0.000 1.122 83 K HN 0.712 nan 8.250 nan 0.000 0.425 84 R N 2.233 122.785 120.500 0.087 0.000 2.457 84 R HA 0.414 4.754 4.340 0.000 0.000 0.284 84 R C -0.604 175.774 176.300 0.130 0.000 1.024 84 R CA -0.788 55.367 56.100 0.092 0.000 1.025 84 R CB 1.393 31.707 30.300 0.024 0.000 1.063 84 R HN 0.664 nan 8.270 nan 0.000 0.493 85 E N 1.885 122.181 120.200 0.160 0.000 2.290 85 E HA 0.202 4.552 4.350 0.000 0.000 0.274 85 E C -1.355 175.293 176.600 0.081 0.000 0.889 85 E CA -0.778 55.729 56.400 0.178 0.000 0.760 85 E CB 1.942 31.858 29.700 0.361 0.000 1.206 85 E HN 0.401 nan 8.360 nan 0.000 0.419 86 R N 2.790 123.308 120.500 0.030 0.000 2.407 86 R HA 0.299 4.639 4.340 0.000 0.000 0.303 86 R C -0.427 175.866 176.300 -0.012 0.000 0.981 86 R CA -0.328 55.737 56.100 -0.059 0.000 0.905 86 R CB 1.663 31.935 30.300 -0.047 0.000 1.099 86 R HN 0.500 nan 8.270 nan 0.000 0.459 87 S N 1.967 117.615 115.700 -0.088 0.000 2.568 87 S HA -0.007 4.463 4.470 0.000 0.000 0.282 87 S C 0.612 175.233 174.600 0.034 0.000 1.338 87 S CA -0.005 58.221 58.200 0.043 0.000 1.045 87 S CB 0.815 64.017 63.200 0.003 0.000 0.873 87 S HN 0.770 nan 8.310 nan 0.000 0.516 88 E N 2.402 122.642 120.200 0.066 0.000 2.340 88 E HA 0.010 4.361 4.350 0.000 0.000 0.194 88 E C 1.642 178.262 176.600 0.033 0.000 0.996 88 E CA 0.375 56.799 56.400 0.040 0.000 0.869 88 E CB 0.114 29.840 29.700 0.044 0.000 0.835 88 E HN 0.522 nan 8.360 nan 0.000 0.493 89 V N 1.005 120.947 119.914 0.047 0.000 2.379 89 V HA -0.068 4.052 4.120 0.000 0.000 0.243 89 V C 0.721 176.827 176.094 0.020 0.000 1.035 89 V CA 1.103 63.425 62.300 0.037 0.000 1.035 89 V CB 0.129 31.985 31.823 0.054 0.000 0.673 89 V HN 0.172 nan 8.190 nan 0.000 0.457 90 D N -0.702 119.704 120.400 0.011 0.000 2.421 90 D HA 0.216 4.856 4.640 0.000 0.000 0.254 90 D C 0.645 176.920 176.300 -0.042 0.000 1.238 90 D CA -0.325 53.667 54.000 -0.014 0.000 0.919 90 D CB 1.541 42.331 40.800 -0.016 0.000 1.152 90 D HN 0.247 nan 8.370 nan 0.000 0.552 91 Q N 1.741 121.520 119.800 -0.036 0.000 2.561 91 Q HA -0.093 4.247 4.340 0.000 0.000 0.217 91 Q C 1.277 177.236 176.000 -0.069 0.000 0.980 91 Q CA 0.700 56.474 55.803 -0.048 0.000 0.927 91 Q CB 0.255 28.976 28.738 -0.029 0.000 0.980 91 Q HN 0.449 nan 8.270 nan 0.000 0.525 92 R N -0.267 120.188 120.500 -0.075 0.000 2.362 92 R HA 0.197 4.537 4.340 0.000 0.000 0.227 92 R C -0.112 176.110 176.300 -0.130 0.000 0.905 92 R CA -0.078 55.971 56.100 -0.085 0.000 1.067 92 R CB 0.437 30.700 30.300 -0.061 0.000 1.078 92 R HN -0.006 nan 8.270 nan 0.000 0.516 93 E N 1.803 121.896 120.200 -0.178 0.000 2.249 93 E HA 0.356 4.706 4.350 0.000 0.000 0.280 93 E C -0.825 175.491 176.600 -0.474 0.000 1.016 93 E CA -0.666 55.550 56.400 -0.307 0.000 0.830 93 E CB 2.456 31.970 29.700 -0.310 0.000 1.081 93 E HN -0.108 nan 8.360 nan 0.000 0.395 94 V N 3.827 123.398 119.914 -0.571 0.000 2.760 94 V HA 0.460 4.580 4.120 0.000 0.000 0.309 94 V C -0.794 174.927 176.094 -0.622 0.000 1.077 94 V CA -0.760 61.218 62.300 -0.537 0.000 0.910 94 V CB 1.350 33.030 31.823 -0.239 0.000 1.008 94 V HN 0.491 nan 8.190 nan 0.000 0.424 95 F N 3.390 123.307 119.950 -0.056 0.000 2.556 95 F HA 0.694 5.222 4.527 0.000 0.000 0.327 95 F C 0.045 175.752 175.800 -0.154 0.000 1.059 95 F CA -0.847 57.074 58.000 -0.131 0.000 0.953 95 F CB 1.810 40.704 39.000 -0.177 0.000 1.227 95 F HN 0.172 nan 8.300 nan 0.000 0.478 96 I N 1.964 122.515 120.570 -0.033 0.000 2.474 96 I HA 0.323 4.493 4.170 0.000 0.000 0.294 96 I C -0.736 175.235 176.117 -0.243 0.000 1.005 96 I CA -0.580 60.667 61.300 -0.088 0.000 1.113 96 I CB 1.530 39.481 38.000 -0.082 0.000 1.289 96 I HN 0.558 nan 8.210 nan 0.000 0.436 97 H N 6.203 125.268 119.070 -0.010 0.000 2.622 97 H HA 0.461 5.017 4.556 0.000 0.000 0.363 97 H C -0.606 174.688 175.328 -0.055 0.000 1.151 97 H CA -0.749 55.282 56.048 -0.027 0.000 1.184 97 H CB 2.577 32.333 29.762 -0.011 0.000 1.643 97 H HN 0.342 nan 8.280 nan 0.000 0.531 98 L N 1.701 122.965 121.223 0.069 0.000 2.452 98 L HA 0.119 4.459 4.340 0.000 0.000 0.267 98 L C 1.105 177.997 176.870 0.036 0.000 1.188 98 L CA 0.037 54.879 54.840 0.004 0.000 0.821 98 L CB 0.868 42.938 42.059 0.018 0.000 1.102 98 L HN 0.742 nan 8.230 nan 0.000 0.470 99 T N -3.246 111.318 114.554 0.015 0.000 2.938 99 T HA 0.239 4.589 4.350 0.000 0.000 0.285 99 T C 0.537 175.257 174.700 0.034 0.000 1.028 99 T CA -0.859 61.253 62.100 0.019 0.000 1.005 99 T CB 1.419 70.291 68.868 0.008 0.000 1.157 99 T HN 0.468 nan 8.240 nan 0.000 0.550 100 D N -0.096 120.322 120.400 0.030 0.000 2.117 100 D HA -0.092 4.548 4.640 0.000 0.000 0.197 100 D C 1.882 178.212 176.300 0.051 0.000 0.987 100 D CA 1.187 55.211 54.000 0.039 0.000 0.829 100 D CB -0.083 40.734 40.800 0.030 0.000 0.961 100 D HN 0.703 nan 8.370 nan 0.000 0.460 101 K N 0.962 121.390 120.400 0.047 0.000 2.032 101 K HA -0.154 4.166 4.320 0.000 0.000 0.209 101 K C 2.055 178.685 176.600 0.050 0.000 1.048 101 K CA 1.919 58.241 56.287 0.058 0.000 0.927 101 K CB 0.010 32.543 32.500 0.055 0.000 0.712 101 K HN 0.097 nan 8.250 nan 0.000 0.441 102 S N -0.114 115.614 115.700 0.046 0.000 2.453 102 S HA -0.101 4.370 4.470 0.000 0.000 0.231 102 S C 1.792 176.555 174.600 0.270 0.000 1.005 102 S CA 0.997 59.245 58.200 0.081 0.000 0.949 102 S CB 0.046 63.218 63.200 -0.046 0.000 0.774 102 S HN 0.382 nan 8.310 nan 0.000 0.510 103 E N 1.961 122.269 120.200 0.180 0.000 2.107 103 E HA -0.031 4.319 4.350 0.000 0.000 0.191 103 E C 1.976 178.634 176.600 0.097 0.000 0.982 103 E CA 1.582 58.096 56.400 0.190 0.000 0.809 103 E CB -1.008 28.754 29.700 0.102 0.000 0.756 103 E HN 0.463 nan 8.360 nan 0.000 0.459 104 T N 0.862 115.453 114.554 0.061 0.000 2.652 104 T HA -0.120 4.230 4.350 0.000 0.000 0.267 104 T C 1.770 176.434 174.700 -0.060 0.000 1.039 104 T CA 1.690 63.801 62.100 0.018 0.000 1.153 104 T CB -0.328 68.576 68.868 0.061 0.000 0.863 104 T HN 0.207 nan 8.240 nan 0.000 0.428 105 I N 1.034 121.532 120.570 -0.120 0.000 2.530 105 I HA -0.206 3.965 4.170 0.000 0.000 0.257 105 I C 2.646 178.546 176.117 -0.362 0.000 1.179 105 I CA 0.929 62.054 61.300 -0.292 0.000 1.440 105 I CB -0.547 37.272 38.000 -0.303 0.000 1.087 105 I HN 0.227 nan 8.210 nan 0.000 0.440 106 R N 1.770 121.986 120.500 -0.474 0.000 2.162 106 R HA -0.222 4.118 4.340 0.000 0.000 0.245 106 R C -0.306 175.506 176.300 -0.813 0.000 1.129 106 R CA 2.785 58.172 56.100 -1.188 0.000 0.940 106 R CB -1.500 28.329 30.300 -0.785 0.000 0.875 106 R HN 0.262 nan 8.270 nan 0.000 0.437 107 P HA -0.164 nan 4.420 nan 0.000 0.216 107 P C 0.523 177.703 177.300 -0.200 0.000 1.150 107 P CA 1.601 64.551 63.100 -0.251 0.000 0.837 107 P CB -0.135 31.482 31.700 -0.138 0.000 0.786 108 E N -0.317 119.772 120.200 -0.184 0.000 2.047 108 E HA -0.057 4.293 4.350 0.000 0.000 0.191 108 E C 1.894 178.440 176.600 -0.091 0.000 0.987 108 E CA 0.964 57.317 56.400 -0.079 0.000 0.799 108 E CB -0.216 29.493 29.700 0.015 0.000 0.752 108 E HN 0.296 nan 8.360 nan 0.000 0.449 109 L N 0.205 121.311 121.223 -0.194 0.000 2.766 109 L HA 0.101 4.441 4.340 0.000 0.000 0.242 109 L C 2.047 178.896 176.870 -0.035 0.000 1.136 109 L CA -0.074 54.735 54.840 -0.051 0.000 0.933 109 L CB 0.418 42.612 42.059 0.225 0.000 1.241 109 L HN 0.071 nan 8.230 nan 0.000 0.522 110 S N 0.432 115.941 115.700 -0.318 0.000 2.423 110 S HA -0.148 4.322 4.470 0.000 0.000 0.231 110 S C 1.586 176.175 174.600 -0.018 0.000 1.014 110 S CA 1.412 59.486 58.200 -0.210 0.000 0.965 110 S CB -0.498 62.477 63.200 -0.376 0.000 0.785 110 S HN 0.613 nan 8.310 nan 0.000 0.495 111 N N 2.667 121.365 118.700 -0.004 0.000 2.463 111 N HA 0.287 5.027 4.740 0.000 0.000 0.181 111 N C 1.554 177.146 175.510 0.135 0.000 1.078 111 N CA 0.797 53.881 53.050 0.056 0.000 0.902 111 N CB -0.813 37.700 38.487 0.044 0.000 0.970 111 N HN 0.431 nan 8.380 nan 0.000 0.451 112 A N 1.040 123.965 122.820 0.176 0.000 1.899 112 A HA -0.342 3.978 4.320 0.000 0.000 0.230 112 A C 2.328 180.119 177.584 0.345 0.000 1.593 112 A CA 2.629 54.833 52.037 0.279 0.000 0.728 112 A CB -1.596 17.557 19.000 0.255 0.000 0.848 112 A HN 0.402 nan 8.150 nan 0.000 0.490 113 S N -0.862 115.008 115.700 0.283 0.000 2.520 113 S HA -0.116 4.355 4.470 0.000 0.000 0.249 113 S C 1.141 175.850 174.600 0.183 0.000 0.983 113 S CA 1.295 59.640 58.200 0.241 0.000 0.958 113 S CB -0.396 62.912 63.200 0.180 0.000 0.750 113 S HN 0.638 nan 8.310 nan 0.000 0.527 114 D N -0.250 120.252 120.400 0.171 0.000 2.470 114 D HA 0.091 4.731 4.640 0.000 0.000 0.238 114 D C 1.741 178.115 176.300 0.124 0.000 1.054 114 D CA 0.152 54.225 54.000 0.122 0.000 0.896 114 D CB 0.104 40.959 40.800 0.092 0.000 1.118 114 D HN 0.120 nan 8.370 nan 0.000 0.497 115 K N 1.309 121.815 120.400 0.177 0.000 2.113 115 K HA -0.086 4.235 4.320 0.000 0.000 0.208 115 K C 2.130 178.794 176.600 0.108 0.000 1.047 115 K CA 0.543 56.933 56.287 0.172 0.000 0.928 115 K CB -0.470 32.218 32.500 0.313 0.000 0.716 115 K HN 0.071 nan 8.250 nan 0.000 0.446 116 V N 1.389 121.393 119.914 0.150 0.000 2.216 116 V HA -0.258 3.862 4.120 0.000 0.000 0.243 116 V C 2.485 178.597 176.094 0.030 0.000 1.044 116 V CA 2.089 64.430 62.300 0.068 0.000 0.995 116 V CB -0.971 30.945 31.823 0.156 0.000 0.633 116 V HN 0.334 nan 8.190 nan 0.000 0.446 117 A N 0.734 123.591 122.820 0.063 0.000 1.940 117 A HA -0.314 4.006 4.320 0.000 0.000 0.221 117 A C 2.525 180.120 177.584 0.019 0.000 1.190 117 A CA 3.187 55.249 52.037 0.041 0.000 0.647 117 A CB -0.980 18.052 19.000 0.055 0.000 0.821 117 A HN 0.760 nan 8.150 nan 0.000 0.457 118 S N -0.059 115.654 115.700 0.021 0.000 2.355 118 S HA 0.114 4.584 4.470 0.000 0.000 0.222 118 S C 2.057 176.644 174.600 -0.021 0.000 1.031 118 S CA 1.202 59.406 58.200 0.007 0.000 0.993 118 S CB -0.861 62.350 63.200 0.018 0.000 0.859 118 S HN 1.130 nan 8.310 nan 0.000 0.453 119 A N 0.780 123.573 122.820 -0.045 0.000 2.259 119 A HA 0.207 4.527 4.320 0.000 0.000 0.212 119 A C 1.897 179.423 177.584 -0.096 0.000 1.178 119 A CA 1.178 53.156 52.037 -0.100 0.000 0.734 119 A CB -0.594 18.289 19.000 -0.195 0.000 0.774 119 A HN 0.514 nan 8.150 nan 0.000 0.481 120 S N -0.507 115.158 115.700 -0.059 0.000 2.650 120 S HA 0.221 4.691 4.470 0.000 0.000 0.240 120 S C 0.472 175.056 174.600 -0.026 0.000 1.007 120 S CA 0.305 58.477 58.200 -0.047 0.000 0.984 120 S CB 0.075 63.255 63.200 -0.034 0.000 0.910 120 S HN 0.521 nan 8.310 nan 0.000 0.509 121 S N 1.600 117.287 115.700 -0.023 0.000 3.477 121 S HA -0.166 4.305 4.470 0.000 0.000 0.371 121 S C -0.195 174.402 174.600 -0.004 0.000 0.965 121 S CA 0.363 58.555 58.200 -0.013 0.000 1.239 121 S CB -1.400 61.791 63.200 -0.015 0.000 0.918 121 S HN 0.512 nan 8.310 nan 0.000 0.498 122 L N 1.844 123.068 121.223 0.002 0.000 2.296 122 L HA 0.474 4.814 4.340 0.000 0.000 0.286 122 L C 0.867 177.745 176.870 0.013 0.000 1.023 122 L CA -0.452 54.394 54.840 0.009 0.000 0.812 122 L CB 1.687 43.755 42.059 0.016 0.000 1.223 122 L HN 0.445 nan 8.230 nan 0.000 0.421 123 S N 1.805 117.512 115.700 0.013 0.000 2.645 123 S HA 0.177 4.647 4.470 0.000 0.000 0.266 123 S C 0.821 175.432 174.600 0.018 0.000 1.258 123 S CA -0.733 57.475 58.200 0.014 0.000 0.990 123 S CB 1.160 64.367 63.200 0.011 0.000 0.967 123 S HN 0.587 nan 8.310 nan 0.000 0.556 124 Q N 1.047 120.858 119.800 0.018 0.000 2.135 124 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 124 Q C 1.479 177.491 176.000 0.021 0.000 0.981 124 Q CA 1.877 57.693 55.803 0.020 0.000 0.856 124 Q CB -0.721 28.028 28.738 0.018 0.000 0.902 124 Q HN 0.776 nan 8.270 nan 0.000 0.425 125 D N 0.625 121.036 120.400 0.018 0.000 2.149 125 D HA -0.099 4.541 4.640 0.000 0.000 0.201 125 D C 1.728 178.039 176.300 0.019 0.000 0.972 125 D CA 0.659 54.669 54.000 0.017 0.000 0.835 125 D CB 0.096 40.904 40.800 0.014 0.000 0.966 125 D HN 0.425 nan 8.370 nan 0.000 0.476 126 E N 0.790 121.001 120.200 0.018 0.000 2.051 126 E HA -0.111 4.240 4.350 0.000 0.000 0.192 126 E C 2.434 179.049 176.600 0.024 0.000 0.991 126 E CA 0.580 56.992 56.400 0.019 0.000 0.799 126 E CB 0.083 29.793 29.700 0.016 0.000 0.748 126 E HN 0.031 nan 8.360 nan 0.000 0.449 127 V N 1.803 121.733 119.914 0.027 0.000 2.287 127 V HA -0.301 3.819 4.120 0.000 0.000 0.248 127 V C 2.136 178.252 176.094 0.036 0.000 1.053 127 V CA 1.893 64.214 62.300 0.035 0.000 1.027 127 V CB -0.464 31.382 31.823 0.038 0.000 0.646 127 V HN 0.209 nan 8.190 nan 0.000 0.447 128 K N -0.329 120.090 120.400 0.032 0.000 2.103 128 K HA -0.262 4.058 4.320 0.000 0.000 0.207 128 K C 2.223 178.842 176.600 0.031 0.000 1.048 128 K CA 1.823 58.129 56.287 0.032 0.000 0.930 128 K CB -0.170 32.346 32.500 0.027 0.000 0.716 128 K HN 0.357 nan 8.250 nan 0.000 0.444 129 E N 0.988 121.205 120.200 0.028 0.000 2.112 129 E HA -0.110 4.240 4.350 0.000 0.000 0.190 129 E C 1.725 178.344 176.600 0.031 0.000 0.979 129 E CA 0.473 56.890 56.400 0.027 0.000 0.814 129 E CB -0.132 29.581 29.700 0.023 0.000 0.762 129 E HN 0.071 nan 8.360 nan 0.000 0.460 130 L N 1.207 122.450 121.223 0.033 0.000 1.970 130 L HA -0.161 4.179 4.340 0.000 0.000 0.212 130 L C 1.540 178.435 176.870 0.042 0.000 1.071 130 L CA 2.140 57.002 54.840 0.036 0.000 0.751 130 L CB -1.181 40.901 42.059 0.038 0.000 0.889 130 L HN 0.173 nan 8.230 nan 0.000 0.432 131 N N -1.103 117.624 118.700 0.045 0.000 2.137 131 N HA -0.246 4.494 4.740 0.000 0.000 0.190 131 N C 1.970 177.509 175.510 0.048 0.000 1.017 131 N CA 1.283 54.363 53.050 0.050 0.000 0.859 131 N CB -0.149 38.369 38.487 0.052 0.000 1.002 131 N HN 0.322 nan 8.380 nan 0.000 0.428 132 R N 1.008 121.534 120.500 0.043 0.000 2.062 132 R HA -0.056 4.284 4.340 0.000 0.000 0.231 132 R C 2.050 178.375 176.300 0.042 0.000 1.136 132 R CA 1.002 57.127 56.100 0.043 0.000 0.948 132 R CB -0.198 30.123 30.300 0.035 0.000 0.845 132 R HN 0.182 nan 8.270 nan 0.000 0.430 133 L N 0.727 121.972 121.223 0.036 0.000 2.017 133 L HA -0.214 4.126 4.340 0.000 0.000 0.208 133 L C 2.529 179.420 176.870 0.036 0.000 1.073 133 L CA 1.255 56.115 54.840 0.033 0.000 0.745 133 L CB -0.506 41.571 42.059 0.031 0.000 0.894 133 L HN 0.269 nan 8.230 nan 0.000 0.432 134 L N -0.303 120.942 121.223 0.038 0.000 2.081 134 L HA -0.195 4.145 4.340 0.000 0.000 0.212 134 L C 2.667 179.552 176.870 0.025 0.000 1.080 134 L CA 1.370 56.232 54.840 0.036 0.000 0.754 134 L CB -1.192 40.892 42.059 0.041 0.000 0.893 134 L HN 0.382 nan 8.230 nan 0.000 0.433 135 G N -0.100 108.722 108.800 0.037 0.000 2.446 135 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 135 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 135 G C 1.672 176.610 174.900 0.064 0.000 1.168 135 G CA 0.625 45.755 45.100 0.051 0.000 0.771 135 G HN 0.299 nan 8.290 nan 0.000 0.551 136 K N -0.062 120.375 120.400 0.062 0.000 2.103 136 K HA -0.056 4.264 4.320 0.000 0.000 0.207 136 K C 2.608 179.216 176.600 0.013 0.000 1.048 136 K CA 1.214 57.530 56.287 0.048 0.000 0.930 136 K CB -0.293 32.221 32.500 0.024 0.000 0.716 136 K HN 0.270 nan 8.250 nan 0.000 0.444 137 V N 1.845 121.769 119.914 0.016 0.000 2.343 137 V HA -0.246 3.874 4.120 0.000 0.000 0.247 137 V C 2.220 178.352 176.094 0.063 0.000 1.051 137 V CA 1.561 63.882 62.300 0.035 0.000 1.036 137 V CB -0.463 31.397 31.823 0.062 0.000 0.654 137 V HN 0.262 nan 8.190 nan 0.000 0.451 138 I N -0.166 120.395 120.570 -0.014 0.000 2.099 138 I HA -0.255 3.915 4.170 0.000 0.000 0.239 138 I C 2.363 178.414 176.117 -0.111 0.000 1.066 138 I CA 1.723 62.959 61.300 -0.105 0.000 1.324 138 I CB -0.666 37.153 38.000 -0.302 0.000 1.037 138 I HN 0.396 nan 8.210 nan 0.000 0.401 139 H N 0.817 119.932 119.070 0.074 0.000 2.547 139 H HA 0.214 4.770 4.556 0.000 0.000 0.266 139 H C 2.067 177.391 175.328 -0.007 0.000 0.988 139 H CA 0.692 56.773 56.048 0.055 0.000 1.147 139 H CB -0.092 29.684 29.762 0.023 0.000 1.365 139 H HN 0.325 nan 8.280 nan 0.000 0.589 140 A N 0.620 123.422 122.820 -0.032 0.000 2.245 140 A HA -0.073 4.247 4.320 0.000 0.000 0.217 140 A C 0.184 177.307 177.584 -0.767 0.000 1.171 140 A CA 1.050 52.829 52.037 -0.431 0.000 0.688 140 A CB -0.594 18.012 19.000 -0.655 0.000 0.781 140 A HN 0.147 nan 8.150 nan 0.000 0.479 141 F N 0.000 119.980 119.950 0.049 0.000 2.286 141 F HA 0.000 4.527 4.527 0.000 0.000 0.279 141 F CA 0.000 58.023 58.000 0.038 0.000 1.383 141 F CB 0.000 39.014 39.000 0.023 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574