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 1gme_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIVRRSNVFD PFADLWADPF DTFRSIVPAI SGGGSETAAF ANARMDWKET DATA SEQUENCE PEAHVFKADL PGVKKEEVKV EVEDGNVLVV SGERTKEKED KNDKWHRVER DATA SEQUENCE SSGKFVRRFR LLEDAKVEEV KAGLENGVLT VTVPKAEVKK PEVKAIQISG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.018 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 I N 3.716 124.277 120.570 -0.015 0.000 2.505 3 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 3 I C 0.193 176.304 176.117 -0.009 0.000 1.104 3 I CA 0.073 61.366 61.300 -0.012 0.000 1.387 3 I CB 0.824 38.819 38.000 -0.010 0.000 1.404 3 I HN 0.154 nan 8.210 nan 0.000 0.528 4 V N 8.486 128.394 119.914 -0.009 0.000 2.508 4 V HA 0.205 4.325 4.120 -0.000 0.000 0.281 4 V C 1.308 177.400 176.094 -0.002 0.000 1.041 4 V CA -0.098 62.199 62.300 -0.005 0.000 1.016 4 V CB 0.541 32.360 31.823 -0.007 0.000 0.984 4 V HN 0.902 nan 8.190 nan 0.000 0.478 5 R N 3.934 124.435 120.500 0.002 0.000 2.513 5 R HA 0.412 4.751 4.340 -0.000 0.000 0.245 5 R C 0.760 177.064 176.300 0.007 0.000 0.908 5 R CA -0.455 55.646 56.100 0.003 0.000 1.023 5 R CB 0.934 31.236 30.300 0.003 0.000 1.338 5 R HN 0.534 nan 8.270 nan 0.000 0.575 6 R N 1.379 121.886 120.500 0.012 0.000 2.764 6 R HA 0.263 4.603 4.340 -0.000 0.000 0.270 6 R C -1.168 175.146 176.300 0.024 0.000 1.014 6 R CA -0.355 55.755 56.100 0.017 0.000 0.904 6 R CB 2.154 32.467 30.300 0.021 0.000 1.236 6 R HN 0.222 nan 8.270 nan 0.000 0.466 7 S N 1.373 117.089 115.700 0.026 0.000 2.580 7 S HA 0.116 4.586 4.470 -0.000 0.000 0.274 7 S C 0.074 174.706 174.600 0.053 0.000 1.329 7 S CA -0.708 57.513 58.200 0.036 0.000 1.036 7 S CB 0.912 64.129 63.200 0.028 0.000 0.919 7 S HN 0.582 nan 8.310 nan 0.000 0.515 8 N N 1.720 120.468 118.700 0.080 0.000 2.405 8 N HA 0.187 4.927 4.740 -0.000 0.000 0.260 8 N C -1.287 174.274 175.510 0.085 0.000 1.152 8 N CA -0.228 52.889 53.050 0.112 0.000 0.948 8 N CB 0.274 38.874 38.487 0.189 0.000 1.111 8 N HN 0.511 nan 8.380 nan 0.000 0.485 9 V N 5.427 125.393 119.914 0.087 0.000 2.378 9 V HA 0.270 4.389 4.120 -0.000 0.000 0.288 9 V C -0.090 176.097 176.094 0.155 0.000 1.016 9 V CA -1.007 61.333 62.300 0.066 0.000 0.840 9 V CB 0.542 32.402 31.823 0.061 0.000 0.994 9 V HN 0.482 nan 8.190 nan 0.000 0.431 10 F N 4.763 124.708 119.950 -0.008 0.000 2.502 10 F HA 0.419 4.945 4.527 -0.000 0.000 0.371 10 F C 0.135 176.150 175.800 0.359 0.000 1.083 10 F CA -0.213 57.892 58.000 0.174 0.000 1.174 10 F CB 0.437 39.512 39.000 0.125 0.000 1.096 10 F HN 0.567 nan 8.300 nan 0.000 0.545 11 D N 9.023 129.258 120.400 -0.275 0.000 2.462 11 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 11 D C -2.001 174.070 176.300 -0.381 0.000 1.122 11 D CA -2.452 51.462 54.000 -0.144 0.000 0.864 11 D CB 1.794 42.645 40.800 0.085 0.000 1.098 11 D HN 0.267 nan 8.370 nan 0.000 0.541 12 P HA -0.032 nan 4.420 nan 0.000 0.236 12 P C 0.321 177.320 177.300 -0.501 0.000 1.172 12 P CA 0.438 63.114 63.100 -0.707 0.000 0.759 12 P CB -0.056 31.254 31.700 -0.650 0.000 0.843 13 F N -0.654 119.195 119.950 -0.168 0.000 2.688 13 F HA 0.404 4.931 4.527 -0.000 0.000 0.310 13 F C 1.503 177.379 175.800 0.126 0.000 1.098 13 F CA -0.898 57.094 58.000 -0.013 0.000 1.228 13 F CB -0.362 38.629 39.000 -0.016 0.000 1.042 13 F HN -0.154 nan 8.300 nan 0.000 0.557 14 A N 0.204 123.244 122.820 0.367 0.000 2.492 14 A HA 0.041 4.361 4.320 -0.000 0.000 0.236 14 A C 1.369 179.101 177.584 0.248 0.000 1.078 14 A CA 0.053 52.264 52.037 0.289 0.000 0.773 14 A CB 0.161 19.311 19.000 0.251 0.000 1.023 14 A HN 0.260 nan 8.150 nan 0.000 0.504 15 D N 0.452 120.918 120.400 0.109 0.000 2.310 15 D HA -0.120 4.519 4.640 -0.000 0.000 0.212 15 D C 1.829 178.117 176.300 -0.021 0.000 0.965 15 D CA 1.344 55.381 54.000 0.062 0.000 0.879 15 D CB -0.143 40.679 40.800 0.038 0.000 0.921 15 D HN 0.641 nan 8.370 nan 0.000 0.510 16 L N -2.659 118.462 121.223 -0.170 0.000 2.456 16 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 16 L C 1.321 177.958 176.870 -0.389 0.000 1.148 16 L CA 0.615 55.254 54.840 -0.335 0.000 0.825 16 L CB -0.710 41.047 42.059 -0.503 0.000 0.937 16 L HN -0.065 nan 8.230 nan 0.000 0.450 17 W N 0.130 121.438 121.300 0.014 0.000 3.290 17 W HA 0.435 5.095 4.660 -0.000 0.000 0.287 17 W C 2.342 178.857 176.519 -0.006 0.000 1.288 17 W CA 0.080 57.425 57.345 -0.001 0.000 1.725 17 W CB 0.051 29.484 29.460 -0.046 0.000 1.103 17 W HN 0.130 nan 8.180 nan 0.000 0.670 18 A N -0.302 122.602 122.820 0.141 0.000 1.970 18 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 18 A C 0.894 178.528 177.584 0.083 0.000 1.170 18 A CA 1.297 53.393 52.037 0.099 0.000 0.645 18 A CB -0.050 18.993 19.000 0.072 0.000 0.816 18 A HN 0.074 nan 8.150 nan 0.000 0.447 19 D N -1.746 118.698 120.400 0.073 0.000 2.656 19 D HA 0.290 4.930 4.640 -0.000 0.000 0.303 19 D C -2.184 174.177 176.300 0.101 0.000 1.199 19 D CA -1.602 52.450 54.000 0.088 0.000 0.797 19 D CB 0.791 41.634 40.800 0.073 0.000 1.170 19 D HN -0.034 nan 8.370 nan 0.000 0.509 20 P HA -0.193 nan 4.420 nan 0.000 0.217 20 P C 1.410 178.816 177.300 0.176 0.000 1.162 20 P CA 0.944 64.124 63.100 0.133 0.000 0.901 20 P CB 0.045 31.846 31.700 0.168 0.000 0.793 21 F N 0.320 120.313 119.950 0.072 0.000 2.126 21 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 21 F C 2.024 177.916 175.800 0.152 0.000 1.096 21 F CA 2.002 60.077 58.000 0.125 0.000 1.255 21 F CB -0.902 38.148 39.000 0.083 0.000 0.997 21 F HN -0.096 nan 8.300 nan 0.000 0.479 22 D N -1.250 119.243 120.400 0.154 0.000 2.097 22 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 22 D C 2.110 178.387 176.300 -0.039 0.000 0.989 22 D CA 1.971 55.994 54.000 0.038 0.000 0.827 22 D CB -0.210 40.627 40.800 0.062 0.000 0.966 22 D HN 0.218 nan 8.370 nan 0.000 0.456 23 T N -0.284 114.260 114.554 -0.017 0.000 2.607 23 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 23 T C 1.492 176.159 174.700 -0.056 0.000 1.049 23 T CA 1.420 63.484 62.100 -0.060 0.000 1.162 23 T CB -0.733 68.076 68.868 -0.098 0.000 0.863 23 T HN 0.226 nan 8.240 nan 0.000 0.424 24 F N 2.393 122.232 119.950 -0.185 0.000 2.015 24 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 24 F C 2.577 178.219 175.800 -0.264 0.000 1.141 24 F CA 2.201 60.072 58.000 -0.215 0.000 1.192 24 F CB -0.730 38.117 39.000 -0.255 0.000 0.957 24 F HN -0.039 nan 8.300 nan 0.000 0.491 25 R N 0.229 120.444 120.500 -0.476 0.000 2.196 25 R HA -0.273 4.067 4.340 -0.000 0.000 0.259 25 R C 2.185 178.257 176.300 -0.380 0.000 1.154 25 R CA 2.579 58.358 56.100 -0.535 0.000 0.976 25 R CB -0.754 29.301 30.300 -0.409 0.000 0.888 25 R HN 0.551 nan 8.270 nan 0.000 0.453 26 S N -1.274 114.272 115.700 -0.258 0.000 2.548 26 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 26 S C 1.669 176.155 174.600 -0.189 0.000 0.976 26 S CA 0.169 58.257 58.200 -0.187 0.000 0.908 26 S CB 0.201 63.329 63.200 -0.120 0.000 0.781 26 S HN 0.332 nan 8.310 nan 0.000 0.519 27 I N 1.752 122.183 120.570 -0.231 0.000 2.480 27 I HA 0.081 4.251 4.170 -0.000 0.000 0.251 27 I C 2.160 178.149 176.117 -0.212 0.000 1.124 27 I CA 0.481 61.670 61.300 -0.184 0.000 1.444 27 I CB -0.245 37.672 38.000 -0.137 0.000 1.098 27 I HN 0.127 nan 8.210 nan 0.000 0.428 28 V N 2.208 121.914 119.914 -0.346 0.000 2.324 28 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 28 V C -0.059 175.917 176.094 -0.196 0.000 1.060 28 V CA 2.239 64.351 62.300 -0.314 0.000 1.042 28 V CB -2.138 29.397 31.823 -0.479 0.000 0.650 28 V HN 0.328 nan 8.190 nan 0.000 0.450 29 P HA -0.160 nan 4.420 nan 0.000 0.215 29 P C 0.753 177.997 177.300 -0.094 0.000 1.163 29 P CA 2.081 65.106 63.100 -0.125 0.000 0.894 29 P CB -0.098 31.532 31.700 -0.117 0.000 0.791 30 A N -1.223 121.543 122.820 -0.091 0.000 3.282 30 A HA 0.247 4.567 4.320 -0.000 0.000 0.287 30 A C 1.131 178.677 177.584 -0.064 0.000 1.366 30 A CA -0.236 51.760 52.037 -0.069 0.000 1.069 30 A CB -1.313 17.651 19.000 -0.061 0.000 1.109 30 A HN 0.115 nan 8.150 nan 0.000 0.638 31 I N 0.449 120.980 120.570 -0.066 0.000 3.428 31 I HA -0.042 4.128 4.170 -0.000 0.000 0.286 31 I C 0.725 176.818 176.117 -0.041 0.000 1.287 31 I CA 0.721 61.989 61.300 -0.053 0.000 1.396 31 I CB 0.178 38.147 38.000 -0.052 0.000 1.062 31 I HN 0.530 nan 8.210 nan 0.000 0.471 32 S N 0.151 115.826 115.700 -0.040 0.000 2.539 32 S HA 0.678 5.148 4.470 -0.000 0.000 0.235 32 S C 0.173 174.754 174.600 -0.033 0.000 1.326 32 S CA -0.143 58.037 58.200 -0.034 0.000 1.183 32 S CB 1.114 64.296 63.200 -0.030 0.000 1.073 32 S HN 0.376 nan 8.310 nan 0.000 0.480 33 G N 0.640 109.420 108.800 -0.033 0.000 3.800 33 G HA2 0.244 4.204 3.960 -0.000 0.000 0.221 33 G HA3 0.244 4.204 3.960 -0.000 0.000 0.221 33 G C 0.415 175.297 174.900 -0.031 0.000 0.893 33 G CA -0.071 45.010 45.100 -0.030 0.000 0.986 33 G HN 1.301 nan 8.290 nan 0.000 0.719 34 G N -0.055 108.726 108.800 -0.033 0.000 3.829 34 G HA2 0.614 4.574 3.960 -0.000 0.000 0.279 34 G HA3 0.614 4.574 3.960 -0.000 0.000 0.279 34 G C 0.902 175.780 174.900 -0.037 0.000 1.008 34 G CA 1.045 46.126 45.100 -0.033 0.000 0.840 34 G HN 1.741 nan 8.290 nan 0.000 0.474 35 G N -0.314 108.462 108.800 -0.040 0.000 2.870 35 G HA2 0.225 4.185 3.960 -0.000 0.000 0.685 35 G HA3 0.225 4.185 3.960 -0.000 0.000 0.685 35 G C -0.268 174.594 174.900 -0.064 0.000 1.556 35 G CA 0.201 45.272 45.100 -0.049 0.000 1.042 35 G HN 1.307 nan 8.290 nan 0.000 0.592 36 S N -0.214 115.434 115.700 -0.086 0.000 2.564 36 S HA 0.662 5.132 4.470 -0.000 0.000 0.274 36 S C 0.590 175.067 174.600 -0.205 0.000 1.124 36 S CA 0.106 58.228 58.200 -0.129 0.000 0.869 36 S CB 1.852 64.989 63.200 -0.106 0.000 1.105 36 S HN 0.700 nan 8.310 nan 0.000 0.472 37 E N 0.749 120.728 120.200 -0.368 0.000 2.476 37 E HA 0.015 4.365 4.350 -0.000 0.000 0.199 37 E C 1.665 177.771 176.600 -0.824 0.000 1.021 37 E CA 0.723 56.767 56.400 -0.594 0.000 0.907 37 E CB 0.163 29.363 29.700 -0.834 0.000 0.974 37 E HN 0.886 nan 8.360 nan 0.000 0.489 38 T N -0.212 113.984 114.554 -0.597 0.000 2.685 38 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 38 T C 2.109 176.748 174.700 -0.103 0.000 1.034 38 T CA 1.393 63.320 62.100 -0.288 0.000 1.149 38 T CB -0.373 68.453 68.868 -0.069 0.000 0.860 38 T HN 0.140 nan 8.240 nan 0.000 0.449 39 A N 2.178 124.935 122.820 -0.105 0.000 1.883 39 A HA 0.216 4.535 4.320 -0.000 0.000 0.217 39 A C 2.915 180.505 177.584 0.010 0.000 1.186 39 A CA 2.463 54.481 52.037 -0.031 0.000 0.624 39 A CB -1.527 17.450 19.000 -0.039 0.000 0.822 39 A HN 0.909 nan 8.150 nan 0.000 0.444 40 A N -1.108 121.701 122.820 -0.018 0.000 1.898 40 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 40 A C 2.076 179.812 177.584 0.253 0.000 1.181 40 A CA 1.272 53.368 52.037 0.098 0.000 0.620 40 A CB -0.872 18.177 19.000 0.081 0.000 0.819 40 A HN 0.575 nan 8.150 nan 0.000 0.442 41 F N 0.178 120.161 119.950 0.056 0.000 2.236 41 F HA -0.284 4.243 4.527 -0.000 0.000 0.302 41 F C 2.738 178.529 175.800 -0.015 0.000 1.073 41 F CA 0.324 58.342 58.000 0.030 0.000 1.336 41 F CB -0.130 38.885 39.000 0.024 0.000 1.040 41 F HN 0.349 nan 8.300 nan 0.000 0.507 42 A N 0.197 123.129 122.820 0.187 0.000 2.125 42 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 42 A C 1.690 179.286 177.584 0.020 0.000 1.156 42 A CA 1.436 53.522 52.037 0.081 0.000 0.671 42 A CB -0.574 18.462 19.000 0.059 0.000 0.794 42 A HN 0.354 nan 8.150 nan 0.000 0.459 43 N N -0.223 118.487 118.700 0.015 0.000 2.463 43 N HA 0.135 4.875 4.740 -0.000 0.000 0.181 43 N C 0.399 175.717 175.510 -0.320 0.000 1.078 43 N CA 1.017 54.027 53.050 -0.067 0.000 0.902 43 N CB 0.166 38.695 38.487 0.071 0.000 0.970 43 N HN 0.429 nan 8.380 nan 0.000 0.451 44 A N 0.965 123.574 122.820 -0.352 0.000 3.409 44 A HA 0.298 4.618 4.320 -0.000 0.000 0.282 44 A C -0.296 177.154 177.584 -0.223 0.000 1.064 44 A CA -0.627 51.112 52.037 -0.496 0.000 0.889 44 A CB 0.235 18.593 19.000 -1.071 0.000 1.251 44 A HN -0.015 nan 8.150 nan 0.000 0.538 45 R N 0.804 121.228 120.500 -0.127 0.000 2.484 45 R HA 0.434 4.774 4.340 -0.000 0.000 0.293 45 R C -0.218 176.048 176.300 -0.055 0.000 1.023 45 R CA 0.783 56.845 56.100 -0.063 0.000 1.037 45 R CB 0.360 30.638 30.300 -0.035 0.000 0.951 45 R HN 0.630 nan 8.270 nan 0.000 0.418 46 M N 1.375 120.961 119.600 -0.022 0.000 2.690 46 M HA 0.377 4.857 4.480 -0.000 0.000 0.302 46 M C -0.974 175.337 176.300 0.019 0.000 1.234 46 M CA -0.937 54.370 55.300 0.012 0.000 0.853 46 M CB 2.438 35.093 32.600 0.092 0.000 1.748 46 M HN 0.375 nan 8.290 nan 0.000 0.469 47 D N 0.572 120.977 120.400 0.008 0.000 2.619 47 D HA 0.412 5.052 4.640 -0.000 0.000 0.241 47 D C -1.853 174.441 176.300 -0.009 0.000 1.087 47 D CA -0.057 53.946 54.000 0.005 0.000 0.851 47 D CB 2.628 43.419 40.800 -0.014 0.000 1.474 47 D HN 0.484 nan 8.370 nan 0.000 0.478 48 W N 3.660 124.804 121.300 -0.261 0.000 2.463 48 W HA 0.355 5.015 4.660 -0.000 0.000 0.316 48 W C -1.062 175.263 176.519 -0.324 0.000 1.004 48 W CA -0.954 56.090 57.345 -0.502 0.000 1.309 48 W CB 0.632 29.838 29.460 -0.424 0.000 1.288 48 W HN 0.184 nan 8.180 nan 0.000 0.423 49 K N 4.129 124.572 120.400 0.071 0.000 2.221 49 K HA 0.288 4.608 4.320 -0.000 0.000 0.258 49 K C -0.764 175.887 176.600 0.085 0.000 0.944 49 K CA -0.310 55.982 56.287 0.008 0.000 0.823 49 K CB 1.553 34.041 32.500 -0.021 0.000 1.113 49 K HN 0.524 nan 8.250 nan 0.000 0.431 50 E N 3.955 124.166 120.200 0.019 0.000 2.121 50 E HA 0.104 4.453 4.350 -0.000 0.000 0.255 50 E C -0.671 175.902 176.600 -0.044 0.000 0.906 50 E CA -0.502 55.925 56.400 0.045 0.000 0.745 50 E CB 0.873 30.614 29.700 0.068 0.000 1.155 50 E HN 0.755 nan 8.360 nan 0.000 0.424 51 T N 0.886 115.406 114.554 -0.055 0.000 2.788 51 T HA 0.301 4.651 4.350 -0.000 0.000 0.280 51 T C -1.853 172.800 174.700 -0.078 0.000 0.984 51 T CA -1.486 60.581 62.100 -0.055 0.000 0.972 51 T CB 1.185 70.029 68.868 -0.039 0.000 1.039 51 T HN 0.149 nan 8.240 nan 0.000 0.530 52 P HA 0.043 nan 4.420 nan 0.000 0.219 52 P C 1.067 178.329 177.300 -0.062 0.000 1.150 52 P CA 0.761 63.827 63.100 -0.056 0.000 0.814 52 P CB 0.077 31.755 31.700 -0.036 0.000 0.787 53 E N -0.823 119.345 120.200 -0.053 0.000 2.170 53 E HA 0.255 4.605 4.350 -0.000 0.000 0.191 53 E C 0.803 177.370 176.600 -0.054 0.000 0.981 53 E CA 0.523 56.898 56.400 -0.043 0.000 0.830 53 E CB -0.101 29.584 29.700 -0.025 0.000 0.775 53 E HN 0.137 nan 8.360 nan 0.000 0.470 54 A N -0.641 122.131 122.820 -0.079 0.000 2.544 54 A HA 0.421 4.741 4.320 -0.000 0.000 0.291 54 A C -1.567 175.960 177.584 -0.096 0.000 1.055 54 A CA -0.837 51.151 52.037 -0.082 0.000 0.651 54 A CB 0.535 19.536 19.000 0.002 0.000 1.296 54 A HN 0.099 nan 8.150 nan 0.000 0.431 55 H N 0.175 119.302 119.070 0.096 0.000 2.562 55 H HA 0.495 5.051 4.556 -0.000 0.000 0.314 55 H C -0.824 174.502 175.328 -0.003 0.000 1.079 55 H CA 0.078 56.183 56.048 0.095 0.000 1.349 55 H CB 1.338 31.227 29.762 0.213 0.000 1.432 55 H HN 0.350 nan 8.280 nan 0.000 0.479 56 V N 6.182 126.099 119.914 0.004 0.000 2.378 56 V HA 0.201 4.320 4.120 -0.000 0.000 0.288 56 V C -0.379 175.587 176.094 -0.213 0.000 1.016 56 V CA -0.623 61.660 62.300 -0.029 0.000 0.840 56 V CB 0.542 32.362 31.823 -0.004 0.000 0.994 56 V HN 0.455 nan 8.190 nan 0.000 0.431 57 F N 3.506 123.376 119.950 -0.133 0.000 2.421 57 F HA 0.647 5.174 4.527 -0.000 0.000 0.337 57 F C 0.522 176.233 175.800 -0.149 0.000 1.105 57 F CA -0.580 57.276 58.000 -0.240 0.000 1.049 57 F CB 1.617 40.339 39.000 -0.464 0.000 1.139 57 F HN 0.233 nan 8.300 nan 0.000 0.479 58 K N 2.297 122.714 120.400 0.029 0.000 2.482 58 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 58 K C -1.361 175.236 176.600 -0.004 0.000 0.936 58 K CA -0.905 55.388 56.287 0.010 0.000 0.791 58 K CB 2.510 35.008 32.500 -0.004 0.000 1.213 58 K HN 0.680 nan 8.250 nan 0.000 0.428 59 A N 2.459 125.271 122.820 -0.013 0.000 2.393 59 A HA 0.432 4.752 4.320 -0.000 0.000 0.306 59 A C -1.261 176.290 177.584 -0.054 0.000 1.050 59 A CA -0.852 51.159 52.037 -0.043 0.000 0.724 59 A CB 0.969 19.934 19.000 -0.057 0.000 1.248 59 A HN 0.612 nan 8.150 nan 0.000 0.424 60 D N 2.303 122.658 120.400 -0.074 0.000 2.339 60 D HA 0.394 5.034 4.640 -0.000 0.000 0.241 60 D C -0.388 175.857 176.300 -0.093 0.000 1.183 60 D CA 0.497 54.459 54.000 -0.063 0.000 0.859 60 D CB 0.968 41.737 40.800 -0.051 0.000 1.067 60 D HN 0.394 nan 8.370 nan 0.000 0.484 61 L N 4.530 125.721 121.223 -0.054 0.000 2.783 61 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 61 L C -2.259 174.614 176.870 0.005 0.000 1.398 61 L CA -1.565 53.254 54.840 -0.036 0.000 0.802 61 L CB 1.148 43.210 42.059 0.005 0.000 1.126 61 L HN 0.032 nan 8.230 nan 0.000 0.529 62 P HA 0.024 nan 4.420 nan 0.000 0.265 62 P C 0.992 178.309 177.300 0.028 0.000 1.193 62 P CA 1.158 64.266 63.100 0.014 0.000 0.765 62 P CB 1.348 33.053 31.700 0.009 0.000 0.823 63 G N 1.579 110.399 108.800 0.032 0.000 2.212 63 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.266 63 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.266 63 G C 0.053 174.981 174.900 0.047 0.000 0.978 63 G CA 0.150 45.274 45.100 0.039 0.000 0.632 63 G HN 0.559 nan 8.290 nan 0.000 0.537 64 V N 1.201 121.147 119.914 0.054 0.000 2.546 64 V HA 0.512 4.631 4.120 -0.000 0.000 0.284 64 V C 0.615 176.742 176.094 0.055 0.000 1.050 64 V CA -0.132 62.209 62.300 0.069 0.000 0.981 64 V CB 1.505 33.391 31.823 0.104 0.000 0.990 64 V HN 0.357 nan 8.190 nan 0.000 0.474 65 K N 2.864 123.293 120.400 0.049 0.000 2.166 65 K HA 0.383 4.703 4.320 -0.000 0.000 0.245 65 K C 1.039 177.661 176.600 0.037 0.000 0.967 65 K CA -0.908 55.401 56.287 0.038 0.000 0.863 65 K CB 1.632 34.150 32.500 0.030 0.000 1.107 65 K HN 0.658 nan 8.250 nan 0.000 0.436 66 K N 0.422 120.839 120.400 0.029 0.000 2.286 66 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 66 K C 0.491 177.102 176.600 0.019 0.000 1.045 66 K CA 1.684 57.986 56.287 0.025 0.000 0.935 66 K CB -0.030 32.481 32.500 0.018 0.000 0.737 66 K HN 0.428 nan 8.250 nan 0.000 0.460 67 E N 1.260 121.470 120.200 0.017 0.000 2.371 67 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 67 E C 1.113 177.717 176.600 0.007 0.000 1.012 67 E CA 0.823 57.229 56.400 0.009 0.000 0.860 67 E CB 0.220 29.925 29.700 0.009 0.000 0.811 67 E HN 0.524 nan 8.360 nan 0.000 0.502 68 E N -0.117 120.094 120.200 0.017 0.000 2.415 68 E HA 0.081 4.431 4.350 -0.000 0.000 0.197 68 E C 0.037 176.644 176.600 0.012 0.000 1.007 68 E CA 0.069 56.478 56.400 0.016 0.000 0.890 68 E CB 0.790 30.512 29.700 0.037 0.000 0.891 68 E HN -0.024 nan 8.360 nan 0.000 0.496 69 V N 1.195 121.127 119.914 0.031 0.000 2.975 69 V HA 0.357 4.477 4.120 -0.000 0.000 0.318 69 V C -0.178 175.920 176.094 0.006 0.000 1.077 69 V CA -0.838 61.488 62.300 0.044 0.000 1.000 69 V CB 1.869 33.753 31.823 0.101 0.000 1.066 69 V HN -0.041 nan 8.190 nan 0.000 0.452 70 K N 1.539 121.937 120.400 -0.004 0.000 2.619 70 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 70 K C -2.166 174.428 176.600 -0.011 0.000 0.987 70 K CA -0.364 55.911 56.287 -0.019 0.000 0.844 70 K CB 2.156 34.629 32.500 -0.046 0.000 1.237 70 K HN 0.475 nan 8.250 nan 0.000 0.447 71 V N 3.831 123.737 119.914 -0.013 0.000 2.435 71 V HA 0.484 4.604 4.120 -0.000 0.000 0.290 71 V C -0.390 175.681 176.094 -0.039 0.000 1.030 71 V CA -0.482 61.801 62.300 -0.028 0.000 0.881 71 V CB 1.529 33.330 31.823 -0.036 0.000 0.983 71 V HN 0.865 nan 8.190 nan 0.000 0.445 72 E N 2.719 122.889 120.200 -0.050 0.000 2.460 72 E HA 0.755 5.105 4.350 -0.000 0.000 0.277 72 E C -1.851 174.714 176.600 -0.059 0.000 1.010 72 E CA -0.892 55.480 56.400 -0.046 0.000 0.838 72 E CB 2.711 32.390 29.700 -0.036 0.000 1.448 72 E HN 0.331 nan 8.360 nan 0.000 0.462 73 V N 1.299 121.186 119.914 -0.045 0.000 2.525 73 V HA 0.326 4.446 4.120 -0.000 0.000 0.299 73 V C -0.863 175.214 176.094 -0.029 0.000 1.034 73 V CA -0.655 61.618 62.300 -0.044 0.000 0.863 73 V CB 1.651 33.451 31.823 -0.038 0.000 0.999 73 V HN 0.556 nan 8.190 nan 0.000 0.423 74 E N 2.370 122.555 120.200 -0.025 0.000 2.263 74 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 74 E C -0.720 175.875 176.600 -0.009 0.000 0.923 74 E CA -0.802 55.589 56.400 -0.015 0.000 0.802 74 E CB 1.305 30.997 29.700 -0.013 0.000 1.228 74 E HN 0.743 nan 8.360 nan 0.000 0.417 75 D N 1.270 121.667 120.400 -0.004 0.000 2.733 75 D HA -0.269 4.371 4.640 -0.000 0.000 0.232 75 D C 1.017 177.318 176.300 0.001 0.000 1.161 75 D CA 1.408 55.408 54.000 0.000 0.000 0.653 75 D CB -1.479 39.324 40.800 0.004 0.000 1.052 75 D HN 0.957 nan 8.370 nan 0.000 0.424 76 G N 1.197 109.996 108.800 -0.002 0.000 2.746 76 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.236 76 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.236 76 G C 0.585 175.486 174.900 0.002 0.000 1.172 76 G CA 0.887 45.988 45.100 0.001 0.000 0.736 76 G HN 0.741 nan 8.290 nan 0.000 0.519 77 N N -0.023 118.680 118.700 0.005 0.000 2.416 77 N HA 0.401 5.140 4.740 -0.000 0.000 0.267 77 N C -0.585 174.928 175.510 0.005 0.000 1.294 77 N CA 0.347 53.403 53.050 0.010 0.000 0.891 77 N CB 0.736 39.236 38.487 0.021 0.000 1.238 77 N HN 0.490 nan 8.380 nan 0.000 0.508 78 V N 1.530 121.437 119.914 -0.012 0.000 2.419 78 V HA 0.323 4.442 4.120 -0.000 0.000 0.287 78 V C -0.434 175.627 176.094 -0.055 0.000 1.017 78 V CA -0.923 61.367 62.300 -0.018 0.000 0.844 78 V CB 1.570 33.391 31.823 -0.003 0.000 1.011 78 V HN 0.232 nan 8.190 nan 0.000 0.429 79 L N 6.866 128.024 121.223 -0.108 0.000 2.380 79 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 79 L C -0.307 176.513 176.870 -0.084 0.000 1.138 79 L CA 0.577 55.307 54.840 -0.183 0.000 0.832 79 L CB 1.366 43.137 42.059 -0.480 0.000 1.124 79 L HN 0.451 nan 8.230 nan 0.000 0.454 80 V N 5.528 125.398 119.914 -0.073 0.000 2.531 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 80 V C -0.634 175.458 176.094 -0.004 0.000 1.034 80 V CA -0.741 61.547 62.300 -0.021 0.000 0.865 80 V CB 1.875 33.683 31.823 -0.025 0.000 0.995 80 V HN 0.504 nan 8.190 nan 0.000 0.424 81 V N 3.766 123.720 119.914 0.067 0.000 2.540 81 V HA 0.886 5.006 4.120 -0.000 0.000 0.302 81 V C -0.151 176.038 176.094 0.158 0.000 1.035 81 V CA -0.259 62.118 62.300 0.128 0.000 0.873 81 V CB 1.889 33.835 31.823 0.206 0.000 0.992 81 V HN 1.088 nan 8.190 nan 0.000 0.428 82 S N 2.465 118.173 115.700 0.013 0.000 2.537 82 S HA 0.980 5.450 4.470 -0.000 0.000 0.271 82 S C -0.485 173.756 174.600 -0.599 0.000 1.148 82 S CA -0.045 57.917 58.200 -0.396 0.000 0.868 82 S CB 2.053 65.105 63.200 -0.247 0.000 1.115 82 S HN 1.631 nan 8.310 nan 0.000 0.461 83 G N 0.224 108.282 108.800 -1.236 0.000 2.341 83 G HA2 0.580 4.540 3.960 -0.000 0.000 0.299 83 G HA3 0.580 4.540 3.960 -0.000 0.000 0.299 83 G C -2.047 172.531 174.900 -0.537 0.000 1.274 83 G CA -0.448 44.273 45.100 -0.631 0.000 0.853 83 G HN 0.983 nan 8.290 nan 0.000 0.493 84 E N -0.122 120.012 120.200 -0.110 0.000 2.522 84 E HA 0.253 4.602 4.350 -0.000 0.000 0.315 84 E C -0.471 176.172 176.600 0.072 0.000 0.917 84 E CA -0.685 55.730 56.400 0.025 0.000 0.796 84 E CB 1.462 31.143 29.700 -0.031 0.000 1.323 84 E HN 0.642 nan 8.360 nan 0.000 0.397 85 R N 2.796 123.369 120.500 0.121 0.000 2.570 85 R HA 0.104 4.444 4.340 -0.000 0.000 0.277 85 R C -0.523 175.808 176.300 0.052 0.000 1.039 85 R CA 0.517 56.668 56.100 0.085 0.000 1.065 85 R CB 0.583 30.933 30.300 0.084 0.000 0.964 85 R HN 0.464 nan 8.270 nan 0.000 0.428 86 T N 4.583 119.161 114.554 0.041 0.000 2.926 86 T HA 0.028 4.378 4.350 -0.000 0.000 0.307 86 T C -0.302 174.417 174.700 0.032 0.000 1.059 86 T CA -0.221 61.897 62.100 0.031 0.000 1.122 86 T CB 0.511 69.396 68.868 0.029 0.000 0.972 86 T HN 0.463 nan 8.240 nan 0.000 0.545 87 K N 2.893 123.308 120.400 0.025 0.000 2.451 87 K HA 0.136 4.455 4.320 -0.000 0.000 0.280 87 K C 0.030 176.656 176.600 0.043 0.000 1.020 87 K CA 0.132 56.434 56.287 0.025 0.000 1.008 87 K CB 0.369 32.880 32.500 0.018 0.000 0.917 87 K HN 0.501 nan 8.250 nan 0.000 0.478 88 E N 2.345 122.579 120.200 0.057 0.000 2.410 88 E HA -0.023 4.327 4.350 -0.000 0.000 0.255 88 E C -0.320 176.342 176.600 0.102 0.000 1.194 88 E CA -0.627 55.823 56.400 0.084 0.000 0.955 88 E CB 0.507 30.275 29.700 0.113 0.000 0.988 88 E HN 0.646 nan 8.360 nan 0.000 0.461 89 K N 1.796 122.254 120.400 0.097 0.000 2.511 89 K HA -0.021 4.299 4.320 -0.000 0.000 0.280 89 K C -0.278 176.398 176.600 0.127 0.000 1.008 89 K CA 0.350 56.690 56.287 0.089 0.000 1.050 89 K CB 0.573 33.112 32.500 0.065 0.000 0.889 89 K HN 0.358 nan 8.250 nan 0.000 0.484 90 E N 1.315 121.581 120.200 0.109 0.000 2.277 90 E HA 0.298 4.648 4.350 -0.000 0.000 0.266 90 E C -1.756 174.890 176.600 0.078 0.000 0.901 90 E CA -0.728 55.754 56.400 0.136 0.000 0.782 90 E CB 1.607 31.392 29.700 0.141 0.000 1.228 90 E HN 0.682 nan 8.360 nan 0.000 0.424 91 D N 2.410 122.848 120.400 0.063 0.000 2.970 91 D HA 0.079 4.719 4.640 -0.000 0.000 0.230 91 D C 0.124 176.433 176.300 0.015 0.000 1.276 91 D CA -0.396 53.617 54.000 0.022 0.000 0.910 91 D CB 1.183 41.976 40.800 -0.012 0.000 1.590 91 D HN 0.510 nan 8.370 nan 0.000 0.551 92 K N 2.430 122.841 120.400 0.018 0.000 2.242 92 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 92 K C 0.813 177.410 176.600 -0.006 0.000 1.045 92 K CA 1.441 57.738 56.287 0.015 0.000 0.930 92 K CB -0.155 32.352 32.500 0.012 0.000 0.726 92 K HN 0.187 nan 8.250 nan 0.000 0.462 93 N N 0.856 119.540 118.700 -0.028 0.000 2.270 93 N HA 0.012 4.752 4.740 -0.000 0.000 0.198 93 N C -0.775 174.675 175.510 -0.100 0.000 1.117 93 N CA 0.090 53.110 53.050 -0.050 0.000 0.845 93 N CB 0.151 38.611 38.487 -0.043 0.000 0.980 93 N HN 0.286 nan 8.380 nan 0.000 0.486 94 D N 1.248 121.568 120.400 -0.135 0.000 2.382 94 D HA 0.057 4.696 4.640 -0.000 0.000 0.245 94 D C 0.318 176.403 176.300 -0.359 0.000 1.120 94 D CA 0.482 54.302 54.000 -0.300 0.000 0.890 94 D CB 1.443 42.000 40.800 -0.404 0.000 1.201 94 D HN -0.053 nan 8.370 nan 0.000 0.433 95 K N 2.427 122.554 120.400 -0.455 0.000 2.450 95 K HA 0.257 4.577 4.320 -0.000 0.000 0.257 95 K C -1.241 175.052 176.600 -0.513 0.000 0.953 95 K CA -0.789 55.264 56.287 -0.390 0.000 0.844 95 K CB 0.757 33.066 32.500 -0.318 0.000 1.103 95 K HN 0.340 nan 8.250 nan 0.000 0.429 96 W N 4.978 126.198 121.300 -0.132 0.000 2.357 96 W HA 0.244 4.904 4.660 -0.000 0.000 0.317 96 W C 1.166 177.615 176.519 -0.118 0.000 1.101 96 W CA -0.611 56.689 57.345 -0.075 0.000 1.380 96 W CB 0.603 30.044 29.460 -0.031 0.000 1.266 96 W HN 0.697 nan 8.180 nan 0.000 0.419 97 H N 1.428 120.601 119.070 0.173 0.000 2.436 97 H HA 0.148 4.704 4.556 -0.000 0.000 0.294 97 H C 0.754 176.160 175.328 0.130 0.000 1.048 97 H CA 1.040 57.155 56.048 0.113 0.000 1.353 97 H CB 0.648 30.446 29.762 0.060 0.000 1.414 97 H HN 0.261 nan 8.280 nan 0.000 0.536 98 R N -0.038 120.637 120.500 0.292 0.000 2.594 98 R HA 0.361 4.701 4.340 -0.000 0.000 0.265 98 R C -2.170 174.248 176.300 0.196 0.000 1.070 98 R CA -0.369 55.848 56.100 0.196 0.000 0.909 98 R CB 2.014 32.405 30.300 0.152 0.000 1.243 98 R HN -0.146 nan 8.270 nan 0.000 0.455 99 V N 4.127 124.099 119.914 0.096 0.000 2.498 99 V HA 0.227 4.347 4.120 -0.000 0.000 0.283 99 V C -0.023 176.071 176.094 -0.001 0.000 1.015 99 V CA -0.464 61.850 62.300 0.024 0.000 0.867 99 V CB 1.545 33.298 31.823 -0.117 0.000 1.025 99 V HN 0.919 nan 8.190 nan 0.000 0.441 100 E N 2.837 123.047 120.200 0.016 0.000 2.340 100 E HA 0.206 4.556 4.350 -0.000 0.000 0.198 100 E C 0.368 176.966 176.600 -0.004 0.000 0.961 100 E CA -0.151 56.254 56.400 0.009 0.000 0.905 100 E CB 0.598 30.312 29.700 0.023 0.000 0.884 100 E HN 0.540 nan 8.360 nan 0.000 0.491 101 R N 1.525 122.023 120.500 -0.004 0.000 2.248 101 R HA 0.336 4.676 4.340 -0.000 0.000 0.328 101 R C -0.622 175.657 176.300 -0.034 0.000 1.067 101 R CA 0.085 56.180 56.100 -0.008 0.000 0.924 101 R CB 1.098 31.405 30.300 0.011 0.000 1.013 101 R HN -0.133 nan 8.270 nan 0.000 0.454 102 S N 1.115 116.802 115.700 -0.023 0.000 2.571 102 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 102 S C -0.757 173.843 174.600 -0.001 0.000 1.128 102 S CA -0.615 57.569 58.200 -0.028 0.000 0.970 102 S CB 2.160 65.340 63.200 -0.032 0.000 1.039 102 S HN 0.467 nan 8.310 nan 0.000 0.485 103 S N 0.966 116.671 115.700 0.008 0.000 2.689 103 S HA 1.008 5.478 4.470 -0.000 0.000 0.306 103 S C 0.106 174.741 174.600 0.059 0.000 1.104 103 S CA -0.662 57.565 58.200 0.045 0.000 0.973 103 S CB 1.870 65.103 63.200 0.055 0.000 1.121 103 S HN 1.023 nan 8.310 nan 0.000 0.523 104 G N 0.465 109.334 108.800 0.116 0.000 2.523 104 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 104 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 104 G C -1.592 173.422 174.900 0.190 0.000 1.450 104 G CA -0.842 44.325 45.100 0.112 0.000 0.790 104 G HN 0.622 nan 8.290 nan 0.000 0.496 105 K N -0.719 119.742 120.400 0.102 0.000 2.397 105 K HA 0.482 4.802 4.320 -0.000 0.000 0.265 105 K C -0.618 176.082 176.600 0.168 0.000 0.982 105 K CA 0.185 56.491 56.287 0.032 0.000 0.931 105 K CB 0.203 32.688 32.500 -0.025 0.000 0.943 105 K HN 0.715 nan 8.250 nan 0.000 0.501 106 F N -1.247 118.738 119.950 0.059 0.000 2.703 106 F HA 0.502 5.028 4.527 -0.000 0.000 0.308 106 F C -1.917 173.939 175.800 0.094 0.000 1.126 106 F CA -1.228 56.834 58.000 0.103 0.000 0.959 106 F CB 1.008 40.079 39.000 0.118 0.000 1.297 106 F HN 0.068 nan 8.300 nan 0.000 0.441 107 V N 2.443 122.555 119.914 0.330 0.000 2.612 107 V HA 0.692 4.812 4.120 -0.000 0.000 0.301 107 V C -0.993 175.245 176.094 0.240 0.000 1.059 107 V CA -0.755 61.662 62.300 0.195 0.000 0.886 107 V CB 1.698 33.578 31.823 0.094 0.000 1.007 107 V HN 0.825 nan 8.190 nan 0.000 0.426 108 R N 3.560 124.148 120.500 0.147 0.000 2.480 108 R HA 0.669 5.009 4.340 -0.000 0.000 0.306 108 R C -0.698 175.494 176.300 -0.180 0.000 0.958 108 R CA -0.586 55.455 56.100 -0.099 0.000 0.861 108 R CB 2.565 32.856 30.300 -0.014 0.000 1.171 108 R HN 0.698 nan 8.270 nan 0.000 0.445 109 R N 2.363 122.611 120.500 -0.419 0.000 2.637 109 R HA 0.597 4.937 4.340 -0.000 0.000 0.291 109 R C -0.793 175.127 176.300 -0.632 0.000 0.963 109 R CA -0.613 55.294 56.100 -0.322 0.000 0.901 109 R CB 1.614 31.846 30.300 -0.114 0.000 1.160 109 R HN 0.300 nan 8.270 nan 0.000 0.457 110 F N 0.400 120.312 119.950 -0.063 0.000 2.576 110 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 110 F C 0.186 175.953 175.800 -0.056 0.000 1.078 110 F CA -0.987 57.002 58.000 -0.019 0.000 0.921 110 F CB 1.784 40.590 39.000 -0.322 0.000 1.232 110 F HN 0.220 nan 8.300 nan 0.000 0.459 111 R N 3.271 123.929 120.500 0.263 0.000 2.233 111 R HA 0.451 4.791 4.340 -0.000 0.000 0.334 111 R C -1.120 175.320 176.300 0.233 0.000 1.037 111 R CA -0.686 55.524 56.100 0.184 0.000 0.920 111 R CB 0.216 30.614 30.300 0.164 0.000 1.137 111 R HN 0.522 nan 8.270 nan 0.000 0.492 112 L N 5.664 126.945 121.223 0.097 0.000 2.559 112 L HA -0.080 4.260 4.340 -0.000 0.000 0.282 112 L C 1.499 178.444 176.870 0.126 0.000 1.232 112 L CA 0.624 55.518 54.840 0.091 0.000 0.885 112 L CB -0.145 41.949 42.059 0.058 0.000 1.131 112 L HN 0.830 nan 8.230 nan 0.000 0.498 113 L N 1.389 122.709 121.223 0.162 0.000 2.450 113 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 113 L C 1.161 178.036 176.870 0.008 0.000 1.149 113 L CA 0.816 55.670 54.840 0.023 0.000 0.816 113 L CB -0.353 41.724 42.059 0.030 0.000 0.932 113 L HN 0.825 nan 8.230 nan 0.000 0.449 114 E N -2.052 118.199 120.200 0.085 0.000 2.433 114 E HA 0.296 4.646 4.350 -0.000 0.000 0.264 114 E C -1.178 175.457 176.600 0.059 0.000 0.960 114 E CA -1.029 55.405 56.400 0.056 0.000 0.866 114 E CB 0.983 30.727 29.700 0.073 0.000 1.615 114 E HN -0.170 nan 8.360 nan 0.000 0.442 115 D N 0.277 120.702 120.400 0.043 0.000 2.302 115 D HA 0.347 4.987 4.640 -0.000 0.000 0.248 115 D C -0.539 175.788 176.300 0.046 0.000 1.094 115 D CA -0.037 53.984 54.000 0.035 0.000 0.897 115 D CB 1.566 42.380 40.800 0.022 0.000 1.200 115 D HN 0.556 nan 8.370 nan 0.000 0.429 116 A N 2.438 125.279 122.820 0.035 0.000 2.401 116 A HA 0.128 4.448 4.320 -0.000 0.000 0.259 116 A C 0.298 177.897 177.584 0.025 0.000 1.103 116 A CA -0.288 51.770 52.037 0.035 0.000 0.789 116 A CB 0.267 19.273 19.000 0.011 0.000 1.035 116 A HN 0.403 nan 8.150 nan 0.000 0.491 117 K N 2.979 123.398 120.400 0.031 0.000 2.758 117 K HA 0.267 4.587 4.320 -0.000 0.000 0.250 117 K C 0.971 177.579 176.600 0.014 0.000 1.268 117 K CA -0.262 56.038 56.287 0.022 0.000 1.228 117 K CB 0.084 32.599 32.500 0.026 0.000 1.715 117 K HN 0.490 nan 8.250 nan 0.000 0.334 118 V N 0.814 120.732 119.914 0.006 0.000 2.319 118 V HA -0.413 3.707 4.120 -0.000 0.000 0.264 118 V C 2.253 178.347 176.094 0.000 0.000 1.107 118 V CA 2.405 64.705 62.300 -0.001 0.000 1.101 118 V CB -0.466 31.355 31.823 -0.004 0.000 0.704 118 V HN 0.729 nan 8.190 nan 0.000 0.454 119 E N -0.750 119.452 120.200 0.004 0.000 2.285 119 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 119 E C 1.862 178.466 176.600 0.006 0.000 0.997 119 E CA 0.770 57.173 56.400 0.004 0.000 0.845 119 E CB 0.115 29.818 29.700 0.004 0.000 0.782 119 E HN 0.668 nan 8.360 nan 0.000 0.491 120 E N 0.145 120.351 120.200 0.010 0.000 2.472 120 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 120 E C 0.161 176.771 176.600 0.017 0.000 1.033 120 E CA 0.010 56.418 56.400 0.014 0.000 0.886 120 E CB 0.905 30.616 29.700 0.018 0.000 0.944 120 E HN 0.042 nan 8.360 nan 0.000 0.492 121 V N 2.224 122.145 119.914 0.012 0.000 2.555 121 V HA 0.089 4.209 4.120 -0.000 0.000 0.286 121 V C 0.306 176.403 176.094 0.005 0.000 1.044 121 V CA 0.156 62.462 62.300 0.010 0.000 1.026 121 V CB 0.669 32.489 31.823 -0.006 0.000 0.981 121 V HN -0.036 nan 8.190 nan 0.000 0.480 122 K N 3.629 124.035 120.400 0.010 0.000 2.463 122 K HA 0.759 5.078 4.320 -0.000 0.000 0.255 122 K C -0.688 175.916 176.600 0.006 0.000 0.942 122 K CA -0.394 55.898 56.287 0.008 0.000 0.814 122 K CB 2.228 34.735 32.500 0.012 0.000 1.122 122 K HN 0.760 nan 8.250 nan 0.000 0.425 123 A N 2.070 124.891 122.820 0.001 0.000 2.303 123 A HA 0.769 5.089 4.320 -0.000 0.000 0.320 123 A C -0.212 177.375 177.584 0.006 0.000 1.192 123 A CA -0.569 51.468 52.037 0.000 0.000 0.821 123 A CB 1.161 20.157 19.000 -0.008 0.000 1.188 123 A HN 0.760 nan 8.150 nan 0.000 0.492 124 G N 0.298 109.104 108.800 0.010 0.000 2.519 124 G HA2 0.585 4.545 3.960 -0.000 0.000 0.307 124 G HA3 0.585 4.545 3.960 -0.000 0.000 0.307 124 G C -1.713 173.195 174.900 0.014 0.000 1.266 124 G CA -0.449 44.658 45.100 0.011 0.000 0.970 124 G HN 0.762 nan 8.290 nan 0.000 0.481 125 L N 0.873 122.105 121.223 0.015 0.000 2.415 125 L HA 0.613 4.953 4.340 -0.000 0.000 0.268 125 L C -0.471 176.408 176.870 0.015 0.000 0.984 125 L CA -0.744 54.107 54.840 0.018 0.000 0.853 125 L CB 1.453 43.526 42.059 0.023 0.000 1.215 125 L HN 0.695 nan 8.230 nan 0.000 0.419 126 E N 3.745 123.953 120.200 0.013 0.000 2.272 126 E HA 0.376 4.726 4.350 -0.000 0.000 0.269 126 E C -0.396 176.210 176.600 0.010 0.000 0.877 126 E CA -0.532 55.875 56.400 0.011 0.000 0.755 126 E CB 1.077 30.783 29.700 0.009 0.000 1.192 126 E HN 0.571 nan 8.360 nan 0.000 0.422 127 N N 2.876 121.582 118.700 0.011 0.000 2.716 127 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 127 N C 0.617 176.133 175.510 0.009 0.000 1.033 127 N CA 1.526 54.582 53.050 0.010 0.000 0.727 127 N CB -1.280 37.211 38.487 0.008 0.000 0.950 127 N HN 0.976 nan 8.380 nan 0.000 0.541 128 G N -2.383 106.424 108.800 0.012 0.000 2.205 128 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 128 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 128 G C 0.025 174.928 174.900 0.004 0.000 0.980 128 G CA 0.512 45.618 45.100 0.011 0.000 0.632 128 G HN 1.007 nan 8.290 nan 0.000 0.533 129 V N 0.890 120.807 119.914 0.004 0.000 2.513 129 V HA 0.852 4.972 4.120 -0.000 0.000 0.299 129 V C -0.141 175.957 176.094 0.006 0.000 1.035 129 V CA -0.836 61.463 62.300 -0.000 0.000 0.889 129 V CB 1.647 33.468 31.823 -0.003 0.000 0.988 129 V HN 0.962 nan 8.190 nan 0.000 0.440 130 L N 6.204 127.430 121.223 0.006 0.000 2.295 130 L HA 0.770 5.110 4.340 -0.000 0.000 0.285 130 L C -0.020 176.858 176.870 0.013 0.000 1.035 130 L CA 0.703 55.552 54.840 0.014 0.000 0.806 130 L CB 1.794 43.868 42.059 0.025 0.000 1.214 130 L HN 0.810 nan 8.230 nan 0.000 0.426 131 T N 4.505 119.069 114.554 0.016 0.000 2.807 131 T HA 0.652 5.002 4.350 -0.000 0.000 0.279 131 T C -0.953 173.764 174.700 0.027 0.000 0.993 131 T CA -0.405 61.709 62.100 0.024 0.000 0.970 131 T CB 1.576 70.456 68.868 0.020 0.000 0.950 131 T HN 0.373 nan 8.240 nan 0.000 0.441 132 V N 4.012 123.957 119.914 0.052 0.000 2.409 132 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 132 V C 0.180 176.346 176.094 0.120 0.000 1.017 132 V CA -0.956 61.370 62.300 0.043 0.000 0.841 132 V CB 1.635 33.428 31.823 -0.049 0.000 1.003 132 V HN 1.089 nan 8.190 nan 0.000 0.426 133 T N 1.941 116.545 114.554 0.083 0.000 2.771 133 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 133 T C -0.519 174.242 174.700 0.102 0.000 0.982 133 T CA -0.695 61.466 62.100 0.102 0.000 0.978 133 T CB 1.519 70.422 68.868 0.059 0.000 0.930 133 T HN 0.240 nan 8.240 nan 0.000 0.447 134 V N 5.455 125.466 119.914 0.161 0.000 2.275 134 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 134 V C -2.344 173.828 176.094 0.129 0.000 1.028 134 V CA -2.143 60.247 62.300 0.150 0.000 0.810 134 V CB 0.591 32.547 31.823 0.222 0.000 1.043 134 V HN 0.754 nan 8.190 nan 0.000 0.453 135 P HA 0.112 nan 4.420 nan 0.000 0.266 135 P C -0.440 176.884 177.300 0.040 0.000 1.195 135 P CA 0.142 63.266 63.100 0.040 0.000 0.768 135 P CB 0.496 32.213 31.700 0.028 0.000 0.838 136 K N 2.040 122.442 120.400 0.004 0.000 2.213 136 K HA 0.582 4.902 4.320 -0.000 0.000 0.270 136 K C -0.144 176.457 176.600 0.002 0.000 1.002 136 K CA -0.735 55.551 56.287 -0.002 0.000 0.868 136 K CB 1.337 33.799 32.500 -0.064 0.000 1.093 136 K HN 0.383 nan 8.250 nan 0.000 0.454 137 A N 2.946 125.774 122.820 0.014 0.000 2.451 137 A HA 0.057 4.377 4.320 -0.000 0.000 0.266 137 A C -0.013 177.573 177.584 0.003 0.000 1.119 137 A CA -0.200 51.843 52.037 0.009 0.000 0.786 137 A CB 0.080 19.088 19.000 0.014 0.000 1.061 137 A HN 0.706 nan 8.150 nan 0.000 0.503 138 E N 1.848 122.047 120.200 -0.001 0.000 2.414 138 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 138 E C -0.484 176.115 176.600 -0.000 0.000 1.000 138 E CA 0.365 56.763 56.400 -0.004 0.000 0.914 138 E CB 0.556 30.253 29.700 -0.005 0.000 0.948 138 E HN 0.315 nan 8.360 nan 0.000 0.444 139 V N 6.694 126.607 119.914 -0.001 0.000 2.572 139 V HA 0.151 4.271 4.120 -0.000 0.000 0.274 139 V C 0.670 176.764 176.094 0.000 0.000 1.075 139 V CA -0.238 62.062 62.300 0.001 0.000 1.237 139 V CB -0.646 31.178 31.823 0.002 0.000 1.517 139 V HN 0.933 nan 8.190 nan 0.000 0.616 140 K N 0.813 121.213 120.400 -0.000 0.000 4.353 140 K HA -0.313 4.007 4.320 -0.000 0.000 0.365 140 K C 0.154 176.753 176.600 -0.001 0.000 0.624 140 K CA 1.860 58.146 56.287 -0.000 0.000 1.576 140 K CB -0.741 31.759 32.500 0.001 0.000 1.301 140 K HN 0.651 nan 8.250 nan 0.000 0.524 141 K N -0.274 120.126 120.400 -0.000 0.000 4.722 141 K HA -0.068 4.252 4.320 -0.000 0.000 0.810 141 K C -2.768 173.834 176.600 0.002 0.000 1.314 141 K CA 0.420 56.708 56.287 0.000 0.000 1.472 141 K CB -0.842 31.657 32.500 -0.002 0.000 2.438 141 K HN 0.251 nan 8.250 nan 0.000 0.298 142 P HA -0.038 nan 4.420 nan 0.000 0.260 142 P C -0.339 176.964 177.300 0.005 0.000 1.207 142 P CA 0.441 63.544 63.100 0.005 0.000 0.780 142 P CB 0.633 32.337 31.700 0.007 0.000 0.789 143 E N 2.508 122.711 120.200 0.004 0.000 2.313 143 E HA 0.146 4.496 4.350 -0.000 0.000 0.276 143 E C 0.530 177.132 176.600 0.004 0.000 1.031 143 E CA -0.741 55.661 56.400 0.003 0.000 0.857 143 E CB 0.898 30.599 29.700 0.002 0.000 1.040 143 E HN 0.199 nan 8.360 nan 0.000 0.408 144 V N 3.018 122.934 119.914 0.004 0.000 3.367 144 V HA -0.123 3.997 4.120 -0.000 0.000 0.304 144 V C 0.662 176.758 176.094 0.004 0.000 1.131 144 V CA 0.607 62.910 62.300 0.004 0.000 1.233 144 V CB 0.081 31.906 31.823 0.003 0.000 1.021 144 V HN 0.535 nan 8.190 nan 0.000 0.497 145 K N 1.317 121.719 120.400 0.004 0.000 2.376 145 K HA 0.669 4.989 4.320 -0.000 0.000 0.257 145 K C -0.500 176.102 176.600 0.003 0.000 0.939 145 K CA -0.309 55.980 56.287 0.004 0.000 0.809 145 K CB 1.823 34.326 32.500 0.005 0.000 1.121 145 K HN 0.865 nan 8.250 nan 0.000 0.425 146 A N 4.561 127.382 122.820 0.002 0.000 2.302 146 A HA 0.356 4.676 4.320 -0.000 0.000 0.295 146 A C -0.349 177.235 177.584 0.002 0.000 1.235 146 A CA -0.412 51.626 52.037 0.001 0.000 0.876 146 A CB -0.078 18.923 19.000 0.000 0.000 1.133 146 A HN 0.562 nan 8.150 nan 0.000 0.533 147 I N 3.697 124.268 120.570 0.002 0.000 2.347 147 I HA 0.132 4.302 4.170 -0.000 0.000 0.283 147 I C 0.281 176.398 176.117 0.001 0.000 1.058 147 I CA -0.229 61.072 61.300 0.002 0.000 1.202 147 I CB 0.479 38.480 38.000 0.003 0.000 1.386 147 I HN 0.628 nan 8.210 nan 0.000 0.475 148 Q N 5.222 125.022 119.800 0.001 0.000 2.263 148 Q HA 0.208 4.548 4.340 -0.000 0.000 0.289 148 Q C -0.106 175.894 176.000 0.001 0.000 1.061 148 Q CA 0.435 56.238 55.803 0.000 0.000 0.927 148 Q CB 1.489 30.228 28.738 0.000 0.000 1.154 148 Q HN 0.506 nan 8.270 nan 0.000 0.378 149 I N 2.388 122.958 120.570 0.000 0.000 2.342 149 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 149 I C 0.752 176.869 176.117 -0.000 0.000 1.010 149 I CA -0.293 61.007 61.300 0.000 0.000 1.308 149 I CB 1.119 39.118 38.000 -0.000 0.000 1.400 149 I HN 0.496 nan 8.210 nan 0.000 0.488 150 S N 4.593 120.293 115.700 0.000 0.000 2.616 150 S HA 0.924 5.394 4.470 -0.000 0.000 0.277 150 S C 0.048 174.648 174.600 -0.000 0.000 1.234 150 S CA -0.138 58.062 58.200 0.000 0.000 1.028 150 S CB 1.935 65.135 63.200 0.001 0.000 0.988 150 S HN 1.121 nan 8.310 nan 0.000 0.522 151 G N 0.000 108.800 108.800 -0.000 0.000 5.446 151 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 151 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 151 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 151 G HN 0.000 nan 8.290 nan 0.000 0.925