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 3nhv_1_A DATA FIRST_RESID 17 DATA SEQUENCE NPNEAYRHYX KKLSYETDIA DLSIDIKKGY EGIIVVDVRD AEAYKECHIP DATA SEQUENCE TAISIPGNKI NEDTTKRLSK EKVIITYcWG PAcNGATKAA AKFAQLGFRV DATA SEQUENCE KELIGGIEYW RKENGEVEGT LGAKADLFWN XKKE 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.545 175.510 0.058 0.000 1.280 17 N CA 0.000 53.071 53.050 0.034 0.000 0.885 17 N CB 0.000 38.504 38.487 0.029 0.000 1.341 18 P HA -0.145 nan 4.420 nan 0.000 0.216 18 P C 0.375 177.752 177.300 0.128 0.000 1.154 18 P CA 1.561 64.718 63.100 0.095 0.000 0.865 18 P CB -0.023 31.714 31.700 0.061 0.000 0.789 19 N N -0.854 117.903 118.700 0.094 0.000 2.120 19 N HA -0.178 4.562 4.740 0.000 0.000 0.188 19 N C 1.887 177.490 175.510 0.155 0.000 1.024 19 N CA 0.670 53.791 53.050 0.119 0.000 0.852 19 N CB -0.303 38.226 38.487 0.069 0.000 1.003 19 N HN 0.292 nan 8.380 nan 0.000 0.424 20 E N 1.040 121.300 120.200 0.100 0.000 2.077 20 E HA -0.173 4.177 4.350 0.000 0.000 0.193 20 E C 2.009 178.659 176.600 0.083 0.000 0.989 20 E CA 0.928 57.372 56.400 0.074 0.000 0.800 20 E CB -0.008 29.710 29.700 0.030 0.000 0.746 20 E HN 0.343 nan 8.360 nan 0.000 0.452 21 A N 0.491 123.372 122.820 0.102 0.000 1.883 21 A HA -0.228 4.092 4.320 0.000 0.000 0.217 21 A C 2.049 179.769 177.584 0.227 0.000 1.186 21 A CA 1.619 53.724 52.037 0.114 0.000 0.624 21 A CB -0.996 18.137 19.000 0.222 0.000 0.822 21 A HN 0.559 nan 8.150 nan 0.000 0.444 22 Y N 0.412 120.813 120.300 0.169 0.000 2.128 22 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 22 Y C 2.525 178.496 175.900 0.118 0.000 1.154 22 Y CA 2.210 60.414 58.100 0.173 0.000 1.149 22 Y CB -0.385 38.137 38.460 0.103 0.000 0.976 22 Y HN 0.252 nan 8.280 nan 0.000 0.505 23 R N -1.247 119.284 120.500 0.051 0.000 2.091 23 R HA -0.232 4.108 4.340 0.000 0.000 0.238 23 R C 2.223 178.459 176.300 -0.107 0.000 1.136 23 R CA 1.680 57.746 56.100 -0.056 0.000 0.959 23 R CB -0.638 29.694 30.300 0.054 0.000 0.856 23 R HN 0.541 nan 8.270 nan 0.000 0.437 24 H N -0.315 118.660 119.070 -0.157 0.000 2.267 24 H HA -0.122 4.434 4.556 0.000 0.000 0.297 24 H C 0.109 175.296 175.328 -0.234 0.000 1.080 24 H CA 1.495 57.404 56.048 -0.233 0.000 1.278 24 H CB -0.349 29.186 29.762 -0.378 0.000 1.365 24 H HN 0.004 nan 8.280 nan 0.000 0.489 28 K N 1.617 121.912 120.400 -0.176 0.000 2.057 28 K HA -0.038 4.282 4.320 0.000 0.000 0.207 28 K C 1.799 178.378 176.600 -0.035 0.000 1.049 28 K CA 1.575 57.812 56.287 -0.083 0.000 0.931 28 K CB -0.049 32.336 32.500 -0.193 0.000 0.714 28 K HN 0.190 nan 8.250 nan 0.000 0.440 29 L N 1.308 122.484 121.223 -0.078 0.000 2.201 29 L HA -0.136 4.204 4.340 0.000 0.000 0.212 29 L C 2.530 179.349 176.870 -0.086 0.000 1.105 29 L CA 1.341 56.146 54.840 -0.059 0.000 0.775 29 L CB -0.424 41.596 42.059 -0.066 0.000 0.913 29 L HN 0.361 nan 8.230 nan 0.000 0.440 30 S N -1.317 114.273 115.700 -0.183 0.000 2.481 30 S HA -0.149 4.322 4.470 0.000 0.000 0.231 30 S C 1.432 175.854 174.600 -0.297 0.000 0.996 30 S CA 0.666 58.698 58.200 -0.281 0.000 0.942 30 S CB -0.344 62.588 63.200 -0.448 0.000 0.768 30 S HN 0.425 nan 8.310 nan 0.000 0.520 31 Y N 2.356 122.643 120.300 -0.021 0.000 2.507 31 Y HA 0.422 4.972 4.550 0.000 0.000 0.254 31 Y C 0.810 176.709 175.900 -0.002 0.000 1.171 31 Y CA -0.992 57.103 58.100 -0.008 0.000 1.238 31 Y CB 0.092 38.547 38.460 -0.010 0.000 1.148 31 Y HN 0.642 nan 8.280 nan 0.000 0.525 32 E N -1.945 118.318 120.200 0.106 0.000 2.446 32 E HA 0.683 5.033 4.350 0.000 0.000 0.269 32 E C -1.085 175.540 176.600 0.042 0.000 0.977 32 E CA -1.126 55.319 56.400 0.076 0.000 0.854 32 E CB 2.537 32.279 29.700 0.071 0.000 1.545 32 E HN -0.153 nan 8.360 nan 0.000 0.448 33 T N -0.018 114.561 114.554 0.042 0.000 2.957 33 T HA 0.316 4.666 4.350 0.000 0.000 0.336 33 T C -2.135 172.589 174.700 0.040 0.000 1.462 33 T CA -0.523 61.598 62.100 0.034 0.000 1.073 33 T CB 1.425 70.314 68.868 0.036 0.000 1.319 33 T HN 0.687 nan 8.240 nan 0.000 0.485 34 D N 2.934 123.356 120.400 0.037 0.000 2.442 34 D HA 0.426 5.066 4.640 0.000 0.000 0.254 34 D C 1.661 178.009 176.300 0.079 0.000 1.069 34 D CA -0.914 53.112 54.000 0.044 0.000 1.017 34 D CB 0.437 41.248 40.800 0.018 0.000 1.172 34 D HN 0.301 nan 8.370 nan 0.000 0.561 35 I N 0.316 120.948 120.570 0.103 0.000 2.194 35 I HA -0.277 3.894 4.170 0.000 0.000 0.246 35 I C 2.343 178.546 176.117 0.144 0.000 1.093 35 I CA 1.748 63.158 61.300 0.182 0.000 1.355 35 I CB -1.794 36.301 38.000 0.157 0.000 1.046 35 I HN 0.664 nan 8.210 nan 0.000 0.413 36 A N 0.672 123.530 122.820 0.064 0.000 1.865 36 A HA -0.225 4.095 4.320 0.000 0.000 0.217 36 A C 2.055 179.670 177.584 0.052 0.000 1.191 36 A CA 2.037 54.095 52.037 0.034 0.000 0.623 36 A CB -0.695 18.309 19.000 0.008 0.000 0.826 36 A HN 0.395 nan 8.150 nan 0.000 0.444 37 D N -0.230 120.199 120.400 0.048 0.000 2.117 37 D HA -0.126 4.514 4.640 0.000 0.000 0.197 37 D C 1.965 178.307 176.300 0.070 0.000 0.987 37 D CA 0.943 54.966 54.000 0.039 0.000 0.829 37 D CB -0.331 40.482 40.800 0.022 0.000 0.961 37 D HN 0.406 nan 8.370 nan 0.000 0.460 38 L N 1.212 122.502 121.223 0.112 0.000 2.017 38 L HA -0.197 4.143 4.340 0.000 0.000 0.208 38 L C 2.571 179.567 176.870 0.210 0.000 1.073 38 L CA 1.559 56.481 54.840 0.136 0.000 0.745 38 L CB -0.357 41.780 42.059 0.131 0.000 0.894 38 L HN 0.076 nan 8.230 nan 0.000 0.432 39 S N -0.285 115.603 115.700 0.313 0.000 2.419 39 S HA -0.206 4.264 4.470 0.000 0.000 0.235 39 S C 1.781 176.478 174.600 0.163 0.000 1.019 39 S CA 1.286 59.675 58.200 0.316 0.000 0.982 39 S CB -0.636 62.629 63.200 0.108 0.000 0.789 39 S HN 0.483 nan 8.310 nan 0.000 0.490 40 I N 1.648 122.279 120.570 0.102 0.000 2.277 40 I HA -0.075 4.095 4.170 0.000 0.000 0.243 40 I C 2.240 178.398 176.117 0.068 0.000 1.094 40 I CA 1.189 62.524 61.300 0.058 0.000 1.393 40 I CB -0.409 37.603 38.000 0.019 0.000 1.078 40 I HN 0.208 nan 8.210 nan 0.000 0.417 41 D N 1.203 121.650 120.400 0.079 0.000 2.149 41 D HA -0.145 4.496 4.640 0.000 0.000 0.198 41 D C 2.269 178.656 176.300 0.146 0.000 0.990 41 D CA 1.431 55.505 54.000 0.123 0.000 0.839 41 D CB -0.074 40.832 40.800 0.177 0.000 0.948 41 D HN 0.347 nan 8.370 nan 0.000 0.460 42 I N 0.680 121.326 120.570 0.125 0.000 2.202 42 I HA -0.221 3.949 4.170 0.000 0.000 0.242 42 I C 2.497 178.678 176.117 0.106 0.000 1.091 42 I CA 0.893 62.257 61.300 0.108 0.000 1.368 42 I CB -0.145 37.925 38.000 0.117 0.000 1.058 42 I HN -0.090 nan 8.210 nan 0.000 0.410 43 K N 1.413 121.880 120.400 0.112 0.000 2.097 43 K HA -0.164 4.156 4.320 0.000 0.000 0.206 43 K C 1.751 178.392 176.600 0.068 0.000 1.049 43 K CA 1.411 57.748 56.287 0.084 0.000 0.933 43 K CB 0.099 32.641 32.500 0.070 0.000 0.717 43 K HN 0.193 nan 8.250 nan 0.000 0.442 44 K N -0.830 119.615 120.400 0.075 0.000 2.444 44 K HA 0.069 4.389 4.320 0.000 0.000 0.193 44 K C 0.573 177.229 176.600 0.094 0.000 1.024 44 K CA 0.509 56.838 56.287 0.071 0.000 1.077 44 K CB 0.574 33.110 32.500 0.060 0.000 0.833 44 K HN 0.409 nan 8.250 nan 0.000 0.517 45 G N 1.952 110.810 108.800 0.097 0.000 2.203 45 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 45 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 45 G C -0.169 174.800 174.900 0.115 0.000 1.012 45 G CA 0.151 45.302 45.100 0.085 0.000 0.749 45 G HN 0.454 nan 8.290 nan 0.000 0.512 46 Y N 0.972 121.279 120.300 0.012 0.000 2.721 46 Y HA 0.308 4.858 4.550 0.000 0.000 0.329 46 Y C 1.136 177.039 175.900 0.004 0.000 1.211 46 Y CA 0.658 58.763 58.100 0.008 0.000 1.512 46 Y CB 0.491 38.956 38.460 0.008 0.000 1.249 46 Y HN 0.365 nan 8.280 nan 0.000 0.549 47 E N 3.089 123.026 120.200 -0.438 0.000 2.451 47 E HA 0.144 4.494 4.350 0.000 0.000 0.194 47 E C 1.434 177.671 176.600 -0.604 0.000 1.027 47 E CA 0.313 56.477 56.400 -0.392 0.000 0.914 47 E CB 0.360 29.945 29.700 -0.192 0.000 1.054 47 E HN 0.980 nan 8.360 nan 0.000 0.461 48 G N 1.412 109.391 108.800 -1.368 0.000 2.920 48 G HA2 0.093 4.054 3.960 0.000 0.000 0.208 48 G HA3 0.093 4.054 3.960 0.000 0.000 0.208 48 G C 0.692 175.363 174.900 -0.381 0.000 1.159 48 G CA 0.066 44.617 45.100 -0.915 0.000 0.784 48 G HN 0.246 nan 8.290 nan 0.000 0.535 49 I N -2.995 117.387 120.570 -0.313 0.000 2.934 49 I HA 0.724 4.894 4.170 0.000 0.000 0.306 49 I C -1.378 174.674 176.117 -0.108 0.000 1.110 49 I CA -1.740 59.498 61.300 -0.103 0.000 1.019 49 I CB 2.550 40.560 38.000 0.016 0.000 1.227 49 I HN -0.259 nan 8.210 nan 0.000 0.434 50 I N 4.027 124.533 120.570 -0.108 0.000 2.439 50 I HA 0.338 4.508 4.170 0.000 0.000 0.285 50 I C -0.631 175.407 176.117 -0.131 0.000 1.021 50 I CA -0.929 60.299 61.300 -0.121 0.000 1.091 50 I CB 2.021 39.931 38.000 -0.150 0.000 1.242 50 I HN 0.306 nan 8.210 nan 0.000 0.439 51 V N 7.194 127.061 119.914 -0.079 0.000 2.432 51 V HA 0.281 4.401 4.120 0.000 0.000 0.271 51 V C 0.080 176.150 176.094 -0.039 0.000 1.046 51 V CA -0.481 61.799 62.300 -0.032 0.000 0.945 51 V CB 1.341 33.164 31.823 0.000 0.000 0.992 51 V HN 0.408 nan 8.190 nan 0.000 0.471 52 V N 3.997 123.862 119.914 -0.083 0.000 2.407 52 V HA 0.331 4.451 4.120 0.000 0.000 0.291 52 V C -0.170 175.715 176.094 -0.348 0.000 1.018 52 V CA -0.668 61.533 62.300 -0.166 0.000 0.842 52 V CB 1.741 33.465 31.823 -0.166 0.000 0.996 52 V HN 0.845 nan 8.190 nan 0.000 0.426 53 D N 3.883 123.998 120.400 -0.474 0.000 2.336 53 D HA 0.132 4.772 4.640 0.000 0.000 0.249 53 D C 0.868 176.877 176.300 -0.485 0.000 1.213 53 D CA -0.079 53.404 54.000 -0.862 0.000 0.870 53 D CB 1.921 42.484 40.800 -0.395 0.000 1.076 53 D HN 0.488 nan 8.370 nan 0.000 0.483 54 V N 2.088 121.739 119.914 -0.439 0.000 3.633 54 V HA 0.274 4.394 4.120 0.000 0.000 0.283 54 V C 1.056 177.041 176.094 -0.181 0.000 1.305 54 V CA -0.189 61.971 62.300 -0.232 0.000 1.153 54 V CB -0.580 31.161 31.823 -0.137 0.000 0.950 54 V HN 0.238 nan 8.190 nan 0.000 0.432 55 R N 0.632 120.999 120.500 -0.221 0.000 2.668 55 R HA 0.277 4.618 4.340 0.000 0.000 0.268 55 R C -0.131 176.153 176.300 -0.026 0.000 1.232 55 R CA -0.596 55.434 56.100 -0.116 0.000 1.166 55 R CB 0.080 30.220 30.300 -0.266 0.000 1.179 55 R HN 0.307 nan 8.270 nan 0.000 0.606 56 D N -0.037 120.420 120.400 0.096 0.000 2.400 56 D HA -0.004 4.637 4.640 0.000 0.000 0.238 56 D C 0.909 177.260 176.300 0.086 0.000 1.157 56 D CA 0.328 54.396 54.000 0.115 0.000 0.889 56 D CB 0.913 41.843 40.800 0.217 0.000 1.199 56 D HN 0.581 nan 8.370 nan 0.000 0.436 57 A N 2.194 125.050 122.820 0.059 0.000 1.883 57 A HA -0.231 4.089 4.320 0.000 0.000 0.217 57 A C 1.919 179.579 177.584 0.127 0.000 1.186 57 A CA 1.654 53.723 52.037 0.052 0.000 0.624 57 A CB -0.397 18.615 19.000 0.021 0.000 0.822 57 A HN 0.554 nan 8.150 nan 0.000 0.444 58 E N -0.187 120.091 120.200 0.129 0.000 2.204 58 E HA 0.023 4.373 4.350 0.000 0.000 0.194 58 E C 1.989 178.689 176.600 0.167 0.000 0.989 58 E CA 1.123 57.608 56.400 0.141 0.000 0.824 58 E CB -0.370 29.406 29.700 0.127 0.000 0.756 58 E HN 0.517 nan 8.360 nan 0.000 0.477 59 A N -0.418 122.517 122.820 0.192 0.000 1.898 59 A HA -0.178 4.142 4.320 0.000 0.000 0.216 59 A C 2.144 179.792 177.584 0.106 0.000 1.181 59 A CA 1.464 53.605 52.037 0.175 0.000 0.620 59 A CB -0.890 18.219 19.000 0.182 0.000 0.819 59 A HN 0.502 nan 8.150 nan 0.000 0.442 60 Y N 0.613 120.915 120.300 0.002 0.000 2.200 60 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 60 Y C 2.292 178.286 175.900 0.156 0.000 1.137 60 Y CA 2.226 60.345 58.100 0.032 0.000 1.163 60 Y CB -0.172 38.246 38.460 -0.069 0.000 0.988 60 Y HN 0.289 nan 8.280 nan 0.000 0.518 61 K N 0.314 120.867 120.400 0.255 0.000 2.147 61 K HA -0.206 4.114 4.320 0.000 0.000 0.205 61 K C 1.780 178.417 176.600 0.061 0.000 1.049 61 K CA 1.934 58.324 56.287 0.172 0.000 0.936 61 K CB -0.111 32.487 32.500 0.164 0.000 0.722 61 K HN 0.505 nan 8.250 nan 0.000 0.446 62 E N -0.828 119.403 120.200 0.052 0.000 2.076 62 E HA -0.058 4.292 4.350 0.000 0.000 0.190 62 E C -0.036 176.533 176.600 -0.051 0.000 0.979 62 E CA 0.507 56.919 56.400 0.019 0.000 0.807 62 E CB 0.400 30.139 29.700 0.065 0.000 0.761 62 E HN 0.199 nan 8.360 nan 0.000 0.454 63 C N 0.991 120.240 119.300 -0.085 0.000 2.989 63 C HA 0.416 4.876 4.460 0.000 0.000 0.397 63 C C -1.683 173.200 174.990 -0.179 0.000 1.022 63 C CA -0.729 58.187 59.018 -0.170 0.000 1.232 63 C CB 0.166 27.858 27.740 -0.079 0.000 1.638 63 C HN 0.593 nan 8.230 nan 0.000 0.534 64 H N 2.461 121.379 119.070 -0.254 0.000 3.017 64 H HA 0.715 5.271 4.556 0.000 0.000 0.346 64 H C -1.011 174.177 175.328 -0.233 0.000 1.286 64 H CA -1.075 54.818 56.048 -0.257 0.000 1.120 64 H CB 0.436 29.848 29.762 -0.583 0.000 1.860 64 H HN 0.584 nan 8.280 nan 0.000 0.542 65 I N 2.118 122.635 120.570 -0.087 0.000 2.588 65 I HA 0.182 4.352 4.170 0.000 0.000 0.283 65 I C -2.101 173.937 176.117 -0.132 0.000 1.119 65 I CA -1.805 59.233 61.300 -0.437 0.000 1.419 65 I CB 0.665 38.094 38.000 -0.952 0.000 1.394 65 I HN 0.423 nan 8.210 nan 0.000 0.562 66 P HA -0.076 nan 4.420 nan 0.000 0.264 66 P C 0.592 177.881 177.300 -0.018 0.000 1.183 66 P CA 0.746 63.837 63.100 -0.015 0.000 0.763 66 P CB 0.335 32.050 31.700 0.026 0.000 0.807 67 T N -1.358 113.222 114.554 0.043 0.000 6.974 67 T HA -0.262 4.088 4.350 0.000 0.000 0.287 67 T C 0.299 175.012 174.700 0.022 0.000 2.146 67 T CA 0.721 62.836 62.100 0.025 0.000 3.451 67 T CB -2.384 66.483 68.868 -0.001 0.000 1.630 67 T HN 0.664 nan 8.240 nan 0.000 1.173 68 A N 1.440 124.294 122.820 0.057 0.000 2.327 68 A HA 0.769 5.089 4.320 0.000 0.000 0.283 68 A C 0.708 178.337 177.584 0.076 0.000 1.127 68 A CA -0.503 51.585 52.037 0.086 0.000 0.810 68 A CB 0.278 19.410 19.000 0.221 0.000 1.066 68 A HN 1.292 nan 8.150 nan 0.000 0.492 69 I N -0.310 120.244 120.570 -0.027 0.000 2.676 69 I HA 0.699 4.870 4.170 0.000 0.000 0.309 69 I C 0.176 176.045 176.117 -0.413 0.000 0.990 69 I CA -0.573 60.625 61.300 -0.170 0.000 1.168 69 I CB 1.934 39.844 38.000 -0.150 0.000 1.343 69 I HN 0.456 nan 8.210 nan 0.000 0.482 70 S N 4.877 120.111 115.700 -0.777 0.000 2.442 70 S HA 0.690 5.161 4.470 0.000 0.000 0.297 70 S C -0.623 173.702 174.600 -0.459 0.000 1.131 70 S CA -0.598 57.051 58.200 -0.919 0.000 1.092 70 S CB 0.241 62.527 63.200 -1.525 0.000 0.998 70 S HN 0.574 nan 8.310 nan 0.000 0.478 71 I N 5.876 126.248 120.570 -0.331 0.000 2.628 71 I HA 0.255 4.425 4.170 0.000 0.000 0.271 71 I C -2.662 173.346 176.117 -0.181 0.000 1.237 71 I CA -1.737 59.437 61.300 -0.210 0.000 1.036 71 I CB 2.111 40.033 38.000 -0.130 0.000 1.285 71 I HN 0.420 nan 8.210 nan 0.000 0.500 72 P HA -0.017 nan 4.420 nan 0.000 0.264 72 P C 1.243 178.472 177.300 -0.119 0.000 1.183 72 P CA 0.432 63.458 63.100 -0.123 0.000 0.763 72 P CB 0.889 32.539 31.700 -0.085 0.000 0.807 73 G N 3.667 112.404 108.800 -0.104 0.000 2.505 73 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 73 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 73 G C 0.962 175.794 174.900 -0.113 0.000 1.145 73 G CA 1.154 46.191 45.100 -0.106 0.000 0.761 73 G HN 0.704 nan 8.290 nan 0.000 0.571 74 N N -0.623 118.027 118.700 -0.085 0.000 2.515 74 N HA 0.076 4.816 4.740 0.000 0.000 0.191 74 N C 1.349 176.807 175.510 -0.086 0.000 1.182 74 N CA 0.519 53.523 53.050 -0.076 0.000 0.879 74 N CB 0.292 38.750 38.487 -0.048 0.000 0.984 74 N HN 0.115 nan 8.380 nan 0.000 0.453 75 K N 0.192 120.526 120.400 -0.110 0.000 2.413 75 K HA 0.280 4.600 4.320 0.000 0.000 0.204 75 K C -0.262 176.245 176.600 -0.155 0.000 1.041 75 K CA -0.291 55.928 56.287 -0.113 0.000 1.082 75 K CB 0.731 33.170 32.500 -0.101 0.000 0.871 75 K HN 0.294 nan 8.250 nan 0.000 0.535 76 I N 3.570 124.013 120.570 -0.212 0.000 2.379 76 I HA -0.034 4.136 4.170 0.000 0.000 0.290 76 I C 0.053 176.013 176.117 -0.262 0.000 1.063 76 I CA -0.003 61.099 61.300 -0.330 0.000 1.351 76 I CB 0.125 37.800 38.000 -0.542 0.000 1.410 76 I HN 0.209 nan 8.210 nan 0.000 0.505 77 N N 3.259 121.834 118.700 -0.208 0.000 3.378 77 N HA 0.150 4.890 4.740 0.000 0.000 0.294 77 N C -0.042 175.428 175.510 -0.067 0.000 1.544 77 N CA -0.860 52.116 53.050 -0.124 0.000 0.872 77 N CB 0.503 38.938 38.487 -0.087 0.000 1.670 77 N HN 0.306 nan 8.380 nan 0.000 0.551 78 E N -0.718 119.467 120.200 -0.024 0.000 2.153 78 E HA -0.147 4.204 4.350 0.000 0.000 0.194 78 E C 0.002 176.609 176.600 0.012 0.000 0.988 78 E CA 1.404 57.813 56.400 0.016 0.000 0.811 78 E CB -0.172 29.534 29.700 0.010 0.000 0.746 78 E HN 0.481 nan 8.360 nan 0.000 0.466 79 D N 0.025 120.417 120.400 -0.013 0.000 2.137 79 D HA -0.087 4.553 4.640 0.000 0.000 0.202 79 D C 1.945 178.232 176.300 -0.020 0.000 0.970 79 D CA 1.079 55.071 54.000 -0.014 0.000 0.837 79 D CB -0.402 40.384 40.800 -0.024 0.000 0.981 79 D HN 0.031 nan 8.370 nan 0.000 0.475 80 T N -0.239 114.289 114.554 -0.043 0.000 3.072 80 T HA -0.047 4.303 4.350 0.000 0.000 0.266 80 T C 1.301 175.976 174.700 -0.041 0.000 1.127 80 T CA 1.450 63.514 62.100 -0.058 0.000 1.107 80 T CB -0.038 68.773 68.868 -0.096 0.000 0.910 80 T HN 0.219 nan 8.240 nan 0.000 0.513 81 T N -1.494 113.058 114.554 -0.004 0.000 3.231 81 T HA 0.253 4.603 4.350 0.000 0.000 0.292 81 T C 1.370 176.151 174.700 0.135 0.000 1.001 81 T CA -0.430 61.706 62.100 0.059 0.000 0.920 81 T CB 0.058 68.969 68.868 0.072 0.000 1.140 81 T HN 0.490 nan 8.240 nan 0.000 0.525 82 K N 1.181 121.627 120.400 0.077 0.000 2.280 82 K HA 0.011 4.331 4.320 0.000 0.000 0.202 82 K C 1.810 178.455 176.600 0.076 0.000 1.047 82 K CA 0.487 56.819 56.287 0.074 0.000 0.942 82 K CB -0.046 32.475 32.500 0.035 0.000 0.739 82 K HN 0.095 nan 8.250 nan 0.000 0.457 83 R N 0.997 121.536 120.500 0.065 0.000 2.334 83 R HA 0.267 4.607 4.340 0.000 0.000 0.216 83 R C 0.099 176.445 176.300 0.077 0.000 0.905 83 R CA 0.036 56.167 56.100 0.052 0.000 1.064 83 R CB 0.022 30.335 30.300 0.022 0.000 1.046 83 R HN 0.242 nan 8.270 nan 0.000 0.508 84 L N 1.108 122.419 121.223 0.146 0.000 2.276 84 L HA 0.248 4.588 4.340 0.000 0.000 0.286 84 L C 0.712 177.758 176.870 0.293 0.000 1.061 84 L CA -0.427 54.531 54.840 0.196 0.000 0.807 84 L CB 1.528 43.687 42.059 0.167 0.000 1.177 84 L HN -0.118 nan 8.230 nan 0.000 0.429 85 S N 2.365 118.177 115.700 0.186 0.000 2.528 85 S HA 0.128 4.598 4.470 0.000 0.000 0.277 85 S C 1.012 175.708 174.600 0.160 0.000 1.297 85 S CA -0.612 57.662 58.200 0.124 0.000 1.052 85 S CB 0.617 63.846 63.200 0.049 0.000 0.917 85 S HN 0.554 nan 8.310 nan 0.000 0.492 86 K N 3.104 123.486 120.400 -0.030 0.000 2.525 86 K HA 0.048 4.368 4.320 0.000 0.000 0.192 86 K C 0.841 177.418 176.600 -0.038 0.000 1.029 86 K CA 0.328 56.513 56.287 -0.171 0.000 1.029 86 K CB 0.086 32.377 32.500 -0.349 0.000 0.814 86 K HN 0.625 nan 8.250 nan 0.000 0.503 87 E N 0.991 121.190 120.200 -0.002 0.000 2.318 87 E HA 0.019 4.369 4.350 0.000 0.000 0.193 87 E C 0.403 177.012 176.600 0.015 0.000 0.998 87 E CA 0.613 57.013 56.400 0.001 0.000 0.859 87 E CB 0.324 30.019 29.700 -0.008 0.000 0.812 87 E HN 0.308 nan 8.360 nan 0.000 0.492 88 K N 0.367 120.786 120.400 0.032 0.000 2.209 88 K HA 0.460 4.780 4.320 0.000 0.000 0.238 88 K C -0.114 176.513 176.600 0.045 0.000 1.028 88 K CA -0.686 55.607 56.287 0.009 0.000 0.935 88 K CB 1.540 34.022 32.500 -0.029 0.000 1.162 88 K HN -0.250 nan 8.250 nan 0.000 0.485 89 V N 2.242 122.165 119.914 0.015 0.000 2.459 89 V HA 0.256 4.376 4.120 0.000 0.000 0.295 89 V C -0.099 175.958 176.094 -0.061 0.000 1.029 89 V CA -0.908 61.403 62.300 0.017 0.000 0.874 89 V CB 1.380 33.227 31.823 0.041 0.000 0.985 89 V HN 0.527 nan 8.190 nan 0.000 0.438 90 I N 5.559 126.046 120.570 -0.137 0.000 2.371 90 I HA 0.338 4.508 4.170 0.000 0.000 0.290 90 I C -0.272 175.692 176.117 -0.255 0.000 1.028 90 I CA -0.111 60.975 61.300 -0.356 0.000 1.345 90 I CB 1.309 38.818 38.000 -0.817 0.000 1.407 90 I HN 0.350 nan 8.210 nan 0.000 0.501 91 I N 6.205 126.651 120.570 -0.207 0.000 2.354 91 I HA 0.199 4.369 4.170 0.000 0.000 0.286 91 I C 0.573 176.639 176.117 -0.085 0.000 1.007 91 I CA -0.356 60.888 61.300 -0.093 0.000 1.167 91 I CB 1.455 39.440 38.000 -0.025 0.000 1.320 91 I HN 0.534 nan 8.210 nan 0.000 0.458 92 T N 4.340 118.861 114.554 -0.055 0.000 2.902 92 T HA 0.745 5.095 4.350 0.000 0.000 0.283 92 T C -0.697 174.067 174.700 0.105 0.000 1.009 92 T CA -0.537 61.550 62.100 -0.021 0.000 1.051 92 T CB 1.813 70.681 68.868 0.001 0.000 0.999 92 T HN 0.466 nan 8.240 nan 0.000 0.474 93 Y N -0.470 119.807 120.300 -0.038 0.000 2.544 93 Y HA 0.744 5.294 4.550 0.000 0.000 0.342 93 Y C -0.676 175.200 175.900 -0.040 0.000 1.062 93 Y CA -1.675 56.408 58.100 -0.029 0.000 1.023 93 Y CB 0.727 39.158 38.460 -0.049 0.000 1.308 93 Y HN 1.011 nan 8.280 nan 0.000 0.457 94 c N 2.410 121.100 118.600 0.150 0.000 3.363 94 c HA 0.481 5.052 4.570 0.000 0.000 0.364 94 c C 1.059 175.237 174.090 0.147 0.000 2.827 94 c CA -0.619 55.735 56.329 0.043 0.000 1.656 94 c CB 0.108 42.669 42.510 0.084 0.000 3.126 94 c HN 1.110 nan 8.230 nan 0.000 0.506 95 W N 1.145 122.533 121.300 0.146 0.000 2.354 95 W HA 0.295 4.956 4.660 0.000 0.000 0.315 95 W C 1.399 178.040 176.519 0.203 0.000 1.206 95 W CA 2.306 59.763 57.345 0.186 0.000 1.290 95 W CB -0.577 28.995 29.460 0.187 0.000 1.152 95 W HN 1.059 nan 8.180 nan 0.000 0.489 96 G N -3.695 105.367 108.800 0.436 0.000 2.435 96 G HA2 0.141 4.102 3.960 0.000 0.000 0.296 96 G HA3 0.141 4.102 3.960 0.000 0.000 0.296 96 G C -2.446 172.625 174.900 0.285 0.000 1.240 96 G CA -0.355 44.967 45.100 0.369 0.000 0.872 96 G HN -0.347 nan 8.290 nan 0.000 0.480 97 P HA 0.058 nan 4.420 nan 0.000 0.218 97 P C 1.653 179.048 177.300 0.159 0.000 1.148 97 P CA 2.134 65.346 63.100 0.187 0.000 0.822 97 P CB 0.153 31.966 31.700 0.190 0.000 0.784 98 A N -2.120 120.813 122.820 0.189 0.000 2.238 98 A HA 0.072 4.392 4.320 0.000 0.000 0.208 98 A C 0.920 178.565 177.584 0.103 0.000 1.177 98 A CA 0.064 52.184 52.037 0.138 0.000 0.804 98 A CB -1.070 18.018 19.000 0.147 0.000 0.823 98 A HN 0.330 nan 8.150 nan 0.000 0.482 99 c N -0.952 117.722 118.600 0.124 0.000 2.454 99 c HA 0.557 5.127 4.570 0.000 0.000 0.336 99 c C 1.009 175.132 174.090 0.056 0.000 1.189 99 c CA -0.648 55.726 56.329 0.074 0.000 1.877 99 c CB 0.613 43.213 42.510 0.149 0.000 2.348 99 c HN 0.606 nan 8.230 nan 0.000 0.508 100 N N 1.300 120.007 118.700 0.011 0.000 2.184 100 N HA 0.133 4.874 4.740 0.000 0.000 0.206 100 N C 1.604 177.115 175.510 0.002 0.000 1.151 100 N CA 0.583 53.639 53.050 0.009 0.000 0.878 100 N CB 0.265 38.747 38.487 -0.008 0.000 1.014 100 N HN 0.961 nan 8.380 nan 0.000 0.512 101 G N 1.095 109.893 108.800 -0.003 0.000 2.476 101 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 101 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 101 G C 1.527 176.427 174.900 -0.000 0.000 1.164 101 G CA 1.138 46.230 45.100 -0.014 0.000 0.768 101 G HN 0.341 nan 8.290 nan 0.000 0.560 102 A N 0.121 122.955 122.820 0.025 0.000 1.908 102 A HA -0.054 4.266 4.320 0.000 0.000 0.218 102 A C 2.550 180.157 177.584 0.039 0.000 1.181 102 A CA 2.593 54.652 52.037 0.037 0.000 0.627 102 A CB -0.966 18.076 19.000 0.071 0.000 0.818 102 A HN 0.338 nan 8.150 nan 0.000 0.445 103 T N -0.049 114.522 114.554 0.028 0.000 2.777 103 T HA -0.111 4.240 4.350 0.000 0.000 0.266 103 T C 1.885 176.588 174.700 0.005 0.000 1.040 103 T CA 1.657 63.766 62.100 0.014 0.000 1.141 103 T CB -0.180 68.691 68.868 0.004 0.000 0.868 103 T HN 0.569 nan 8.240 nan 0.000 0.444 104 K N 1.203 121.601 120.400 -0.003 0.000 2.097 104 K HA 0.094 4.414 4.320 0.000 0.000 0.205 104 K C 2.683 179.276 176.600 -0.011 0.000 1.050 104 K CA 1.057 57.335 56.287 -0.016 0.000 0.938 104 K CB -0.244 32.238 32.500 -0.029 0.000 0.718 104 K HN 0.279 nan 8.250 nan 0.000 0.442 105 A N 1.695 124.522 122.820 0.011 0.000 1.873 105 A HA -0.108 4.212 4.320 0.000 0.000 0.215 105 A C 2.417 180.096 177.584 0.158 0.000 1.186 105 A CA 1.763 53.827 52.037 0.045 0.000 0.616 105 A CB -0.769 18.290 19.000 0.098 0.000 0.823 105 A HN 0.310 nan 8.150 nan 0.000 0.442 106 A N 0.038 122.948 122.820 0.149 0.000 1.892 106 A HA 0.033 4.353 4.320 0.000 0.000 0.218 106 A C 2.531 180.192 177.584 0.129 0.000 1.188 106 A CA 2.551 54.684 52.037 0.160 0.000 0.631 106 A CB -1.151 17.894 19.000 0.074 0.000 0.822 106 A HN 1.146 nan 8.150 nan 0.000 0.447 107 A N -0.557 122.294 122.820 0.051 0.000 1.883 107 A HA -0.186 4.134 4.320 0.000 0.000 0.217 107 A C 2.114 179.715 177.584 0.028 0.000 1.186 107 A CA 2.168 54.217 52.037 0.021 0.000 0.624 107 A CB -0.451 18.542 19.000 -0.013 0.000 0.822 107 A HN 0.510 nan 8.150 nan 0.000 0.444 108 K N -1.297 119.095 120.400 -0.013 0.000 2.026 108 K HA -0.056 4.264 4.320 0.000 0.000 0.208 108 K C 1.566 178.128 176.600 -0.063 0.000 1.048 108 K CA 1.556 57.792 56.287 -0.085 0.000 0.929 108 K CB -0.404 31.975 32.500 -0.202 0.000 0.713 108 K HN 0.430 nan 8.250 nan 0.000 0.439 109 F N 0.766 120.715 119.950 -0.002 0.000 2.126 109 F HA -0.217 4.310 4.527 0.000 0.000 0.299 109 F C 2.328 178.229 175.800 0.169 0.000 1.096 109 F CA 1.420 59.441 58.000 0.035 0.000 1.255 109 F CB -0.708 38.251 39.000 -0.069 0.000 0.997 109 F HN 0.049 nan 8.300 nan 0.000 0.479 110 A N -0.677 122.319 122.820 0.293 0.000 1.908 110 A HA -0.288 4.032 4.320 0.000 0.000 0.218 110 A C 2.166 179.841 177.584 0.152 0.000 1.181 110 A CA 1.817 53.981 52.037 0.212 0.000 0.627 110 A CB -1.001 18.078 19.000 0.133 0.000 0.818 110 A HN 0.485 nan 8.150 nan 0.000 0.445 111 Q N -0.534 119.328 119.800 0.103 0.000 2.226 111 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 111 Q C 1.361 177.405 176.000 0.074 0.000 0.975 111 Q CA 1.004 56.843 55.803 0.061 0.000 0.866 111 Q CB -0.186 28.565 28.738 0.022 0.000 0.915 111 Q HN 0.677 nan 8.270 nan 0.000 0.440 112 L N -0.493 120.814 121.223 0.140 0.000 2.612 112 L HA 0.176 4.517 4.340 0.000 0.000 0.230 112 L C 0.964 177.900 176.870 0.109 0.000 1.140 112 L CA 0.418 55.359 54.840 0.168 0.000 0.896 112 L CB 0.035 42.280 42.059 0.310 0.000 1.065 112 L HN 0.494 nan 8.230 nan 0.000 0.447 113 G N -0.370 108.482 108.800 0.086 0.000 2.137 113 G HA2 -0.296 3.665 3.960 0.000 0.000 0.237 113 G HA3 -0.296 3.665 3.960 0.000 0.000 0.237 113 G C -0.014 174.819 174.900 -0.112 0.000 1.002 113 G CA -0.317 44.760 45.100 -0.039 0.000 0.702 113 G HN 0.195 nan 8.290 nan 0.000 0.515 114 F N -0.601 119.409 119.950 0.100 0.000 2.403 114 F HA 0.779 5.306 4.527 0.000 0.000 0.326 114 F C 0.780 176.620 175.800 0.067 0.000 1.081 114 F CA -1.143 56.911 58.000 0.090 0.000 1.041 114 F CB 1.167 40.254 39.000 0.144 0.000 1.234 114 F HN 0.067 nan 8.300 nan 0.000 0.503 115 R N 1.528 122.180 120.500 0.253 0.000 2.229 115 R HA 0.655 4.995 4.340 0.000 0.000 0.328 115 R C -1.847 174.527 176.300 0.124 0.000 1.009 115 R CA -0.476 55.716 56.100 0.152 0.000 0.864 115 R CB 0.982 31.340 30.300 0.097 0.000 1.085 115 R HN 0.547 nan 8.270 nan 0.000 0.453 116 V N 4.142 124.126 119.914 0.117 0.000 2.925 116 V HA 0.618 4.738 4.120 0.000 0.000 0.311 116 V C -1.461 174.688 176.094 0.092 0.000 1.104 116 V CA -0.769 61.560 62.300 0.048 0.000 0.954 116 V CB 2.216 34.060 31.823 0.035 0.000 1.022 116 V HN 0.877 nan 8.190 nan 0.000 0.427 117 K N 4.105 124.532 120.400 0.044 0.000 2.422 117 K HA 0.544 4.864 4.320 0.000 0.000 0.251 117 K C -1.167 175.463 176.600 0.051 0.000 0.933 117 K CA -0.711 55.622 56.287 0.077 0.000 0.798 117 K CB 2.526 35.059 32.500 0.055 0.000 1.238 117 K HN 0.873 nan 8.250 nan 0.000 0.428 118 E N 2.528 122.772 120.200 0.073 0.000 2.204 118 E HA 0.285 4.636 4.350 0.000 0.000 0.276 118 E C -0.899 175.745 176.600 0.074 0.000 0.974 118 E CA -0.967 55.473 56.400 0.067 0.000 0.815 118 E CB 1.359 31.099 29.700 0.066 0.000 1.119 118 E HN 0.249 nan 8.360 nan 0.000 0.393 119 L N 4.508 125.786 121.223 0.091 0.000 2.319 119 L HA 0.278 4.618 4.340 0.000 0.000 0.280 119 L C -0.361 176.565 176.870 0.095 0.000 1.099 119 L CA -0.304 54.589 54.840 0.089 0.000 0.828 119 L CB 0.532 42.650 42.059 0.097 0.000 1.150 119 L HN 0.612 nan 8.230 nan 0.000 0.442 120 I N 2.812 123.424 120.570 0.071 0.000 2.365 120 I HA 0.717 4.887 4.170 0.000 0.000 0.291 120 I C 0.924 177.076 176.117 0.058 0.000 1.004 120 I CA 0.154 61.489 61.300 0.059 0.000 1.311 120 I CB 1.005 39.021 38.000 0.026 0.000 1.401 120 I HN 0.816 nan 8.210 nan 0.000 0.491 121 G N 3.244 112.095 108.800 0.085 0.000 2.307 121 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 121 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 121 G C 0.778 175.858 174.900 0.300 0.000 1.005 121 G CA -0.110 45.074 45.100 0.140 0.000 0.634 121 G HN 1.974 nan 8.290 nan 0.000 0.496 122 G N -0.272 108.660 108.800 0.220 0.000 2.692 122 G HA2 -0.104 3.856 3.960 0.000 0.000 0.248 122 G HA3 -0.104 3.856 3.960 0.000 0.000 0.248 122 G C 1.001 175.996 174.900 0.158 0.000 1.340 122 G CA 0.418 45.653 45.100 0.224 0.000 0.896 122 G HN 1.481 nan 8.290 nan 0.000 0.570 123 I N 0.286 120.923 120.570 0.112 0.000 2.676 123 I HA 0.000 4.170 4.170 0.000 0.000 0.259 123 I C 2.337 178.536 176.117 0.138 0.000 1.194 123 I CA 2.155 63.477 61.300 0.035 0.000 1.473 123 I CB -0.261 37.728 38.000 -0.018 0.000 1.096 123 I HN 0.816 nan 8.210 nan 0.000 0.443 124 E N 0.465 120.763 120.200 0.162 0.000 2.038 124 E HA -0.302 4.048 4.350 0.000 0.000 0.195 124 E C 1.880 178.450 176.600 -0.051 0.000 1.000 124 E CA 1.836 58.260 56.400 0.040 0.000 0.803 124 E CB -0.355 29.395 29.700 0.084 0.000 0.750 124 E HN 0.616 nan 8.360 nan 0.000 0.448 125 Y N -0.475 119.881 120.300 0.094 0.000 2.457 125 Y HA -0.125 4.425 4.550 0.000 0.000 0.292 125 Y C 1.977 177.909 175.900 0.052 0.000 1.125 125 Y CA 0.974 59.113 58.100 0.065 0.000 1.254 125 Y CB -0.195 38.310 38.460 0.075 0.000 1.012 125 Y HN 0.374 nan 8.280 nan 0.000 0.555 126 W N 1.385 122.709 121.300 0.040 0.000 2.363 126 W HA -0.192 4.468 4.660 0.000 0.000 0.296 126 W C 1.484 177.972 176.519 -0.052 0.000 1.212 126 W CA 1.650 58.975 57.345 -0.033 0.000 1.260 126 W CB -0.162 29.224 29.460 -0.123 0.000 1.131 126 W HN 0.057 nan 8.180 nan 0.000 0.530 127 R N 0.349 120.857 120.500 0.013 0.000 2.062 127 R HA -0.077 4.263 4.340 0.000 0.000 0.226 127 R C 2.334 178.540 176.300 -0.158 0.000 1.125 127 R CA 1.145 57.191 56.100 -0.091 0.000 0.966 127 R CB -0.492 29.793 30.300 -0.024 0.000 0.861 127 R HN 0.111 nan 8.270 nan 0.000 0.433 128 K N 0.952 121.255 120.400 -0.162 0.000 2.113 128 K HA -0.174 4.146 4.320 0.000 0.000 0.208 128 K C 1.408 177.935 176.600 -0.121 0.000 1.047 128 K CA 1.320 57.504 56.287 -0.172 0.000 0.928 128 K CB -0.045 32.273 32.500 -0.303 0.000 0.716 128 K HN 0.229 nan 8.250 nan 0.000 0.446 129 E N 0.794 120.919 120.200 -0.125 0.000 2.416 129 E HA -0.055 4.295 4.350 0.000 0.000 0.189 129 E C -0.418 176.036 176.600 -0.243 0.000 1.091 129 E CA -0.265 56.050 56.400 -0.143 0.000 0.889 129 E CB -0.157 29.470 29.700 -0.122 0.000 1.015 129 E HN 0.200 nan 8.360 nan 0.000 0.479 130 N N -0.149 118.408 118.700 -0.239 0.000 2.783 130 N HA -0.135 4.606 4.740 0.000 0.000 0.247 130 N C -0.477 174.822 175.510 -0.352 0.000 1.089 130 N CA 0.777 53.687 53.050 -0.234 0.000 0.690 130 N CB -1.059 37.330 38.487 -0.163 0.000 0.991 130 N HN 0.295 nan 8.380 nan 0.000 0.552 131 G N -0.114 108.334 108.800 -0.586 0.000 2.476 131 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 131 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 131 G C -0.357 174.386 174.900 -0.263 0.000 1.177 131 G CA -0.575 44.009 45.100 -0.859 0.000 0.870 131 G HN 0.429 nan 8.290 nan 0.000 0.528 132 E N -1.217 119.001 120.200 0.030 0.000 2.343 132 E HA 0.419 4.770 4.350 0.000 0.000 0.269 132 E C 0.051 176.824 176.600 0.288 0.000 1.047 132 E CA -0.376 56.107 56.400 0.138 0.000 0.874 132 E CB 1.779 31.545 29.700 0.111 0.000 1.033 132 E HN 0.397 nan 8.360 nan 0.000 0.409 133 V N -0.981 118.995 119.914 0.104 0.000 2.962 133 V HA 0.571 4.691 4.120 0.000 0.000 0.313 133 V C -0.611 175.401 176.094 -0.136 0.000 1.099 133 V CA -0.972 61.330 62.300 0.002 0.000 0.971 133 V CB 1.947 33.763 31.823 -0.011 0.000 1.028 133 V HN 0.630 nan 8.190 nan 0.000 0.430 134 E N 0.922 120.910 120.200 -0.352 0.000 2.299 134 E HA 0.868 5.218 4.350 0.000 0.000 0.265 134 E C -0.030 176.191 176.600 -0.631 0.000 0.911 134 E CA -0.416 55.724 56.400 -0.432 0.000 0.789 134 E CB 2.355 31.809 29.700 -0.411 0.000 1.246 134 E HN 1.459 nan 8.360 nan 0.000 0.427 135 G N -0.206 108.383 108.800 -0.351 0.000 2.357 135 G HA2 -0.105 3.855 3.960 0.000 0.000 0.289 135 G HA3 -0.105 3.855 3.960 0.000 0.000 0.289 135 G C 0.210 175.051 174.900 -0.098 0.000 1.302 135 G CA -0.246 44.712 45.100 -0.236 0.000 0.936 135 G HN 0.367 nan 8.290 nan 0.000 0.513 136 T N 0.258 114.783 114.554 -0.047 0.000 2.942 136 T HA 0.115 4.465 4.350 0.000 0.000 0.265 136 T C 2.220 176.910 174.700 -0.017 0.000 1.062 136 T CA 1.720 63.811 62.100 -0.015 0.000 1.139 136 T CB -0.170 68.705 68.868 0.013 0.000 0.883 136 T HN 0.307 nan 8.240 nan 0.000 0.468 137 L N -0.762 120.447 121.223 -0.023 0.000 2.577 137 L HA 0.336 4.676 4.340 0.000 0.000 0.225 137 L C 1.878 178.730 176.870 -0.029 0.000 1.053 137 L CA 0.278 55.110 54.840 -0.013 0.000 0.866 137 L CB -0.534 41.530 42.059 0.008 0.000 1.132 137 L HN 0.446 nan 8.230 nan 0.000 0.486 138 G N 1.113 109.878 108.800 -0.058 0.000 2.583 138 G HA2 -0.444 3.516 3.960 0.000 0.000 0.292 138 G HA3 -0.444 3.516 3.960 0.000 0.000 0.292 138 G C 0.892 175.770 174.900 -0.037 0.000 1.203 138 G CA 0.463 45.522 45.100 -0.068 0.000 0.987 138 G HN 0.378 nan 8.290 nan 0.000 0.554 139 A N -0.027 122.776 122.820 -0.028 0.000 2.259 139 A HA 0.151 4.471 4.320 0.000 0.000 0.212 139 A C 2.031 179.609 177.584 -0.010 0.000 1.178 139 A CA 2.176 54.202 52.037 -0.019 0.000 0.734 139 A CB -0.368 18.619 19.000 -0.023 0.000 0.774 139 A HN 0.624 nan 8.150 nan 0.000 0.481 140 K N -0.153 120.244 120.400 -0.005 0.000 2.393 140 K HA 0.317 4.637 4.320 0.000 0.000 0.193 140 K C 0.760 177.372 176.600 0.020 0.000 1.026 140 K CA 0.348 56.638 56.287 0.005 0.000 1.064 140 K CB 0.066 32.568 32.500 0.003 0.000 0.833 140 K HN 0.413 nan 8.250 nan 0.000 0.521 141 A N 2.028 124.864 122.820 0.027 0.000 2.366 141 A HA 0.080 4.400 4.320 0.000 0.000 0.249 141 A C -0.342 177.294 177.584 0.086 0.000 1.084 141 A CA -0.475 51.600 52.037 0.063 0.000 0.794 141 A CB 0.238 19.278 19.000 0.066 0.000 1.034 141 A HN 0.097 nan 8.150 nan 0.000 0.491 142 D N 0.785 121.266 120.400 0.135 0.000 2.472 142 D HA 0.014 4.654 4.640 0.000 0.000 0.237 142 D C 1.107 177.507 176.300 0.166 0.000 1.141 142 D CA 0.085 54.167 54.000 0.138 0.000 0.875 142 D CB 0.834 41.718 40.800 0.139 0.000 1.192 142 D HN 0.460 nan 8.370 nan 0.000 0.450 143 L N 1.270 122.492 121.223 -0.002 0.000 2.313 143 L HA 0.033 4.374 4.340 0.000 0.000 0.214 143 L C 0.085 176.736 176.870 -0.365 0.000 1.119 143 L CA 0.837 55.517 54.840 -0.267 0.000 0.809 143 L CB 0.154 41.824 42.059 -0.648 0.000 0.933 143 L HN 0.248 nan 8.230 nan 0.000 0.449 144 F N -3.003 117.027 119.950 0.134 0.000 2.593 144 F HA 0.228 4.755 4.527 0.000 0.000 0.320 144 F C -0.247 175.247 175.800 -0.511 0.000 1.060 144 F CA -1.070 56.910 58.000 -0.033 0.000 0.940 144 F CB 0.554 39.534 39.000 -0.033 0.000 1.268 144 F HN -0.166 nan 8.300 nan 0.000 0.475 145 W N 3.749 124.467 121.300 -0.970 0.000 2.210 145 W HA 0.219 4.879 4.660 0.000 0.000 0.330 145 W C -0.120 176.097 176.519 -0.504 0.000 1.334 145 W CA 0.032 56.566 57.345 -1.352 0.000 1.227 145 W CB 0.333 28.956 29.460 -1.396 0.000 1.178 145 W HN 0.404 nan 8.180 nan 0.000 0.560 149 K N 1.399 121.636 120.400 -0.272 0.000 2.089 149 K HA -0.163 4.157 4.320 0.000 0.000 0.210 149 K C 0.660 177.194 176.600 -0.111 0.000 1.048 149 K CA 1.774 57.951 56.287 -0.183 0.000 0.926 149 K CB 0.125 32.498 32.500 -0.212 0.000 0.714 149 K HN 0.266 nan 8.250 nan 0.000 0.448 150 E N 0.000 120.134 120.200 -0.110 0.000 2.725 150 E HA 0.000 4.350 4.350 0.000 0.000 0.291 150 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 150 E CB 0.000 29.709 29.700 0.015 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440