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 3o0m_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCVFCAIVSG DAPAIRIYED ENFLGILDIR PFTRGHTLVI PKTHTVDLTD DATA SEQUENCE TPPETVAGMA AVGQRIARAA RESGLHADGN NIAINDGKAA FQTVFHIHLH DATA SEQUENCE VVPRRNGDKL SFXXXXXXRR DPDREESGRL LRAALAQLDS A 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 0.000 174.618 174.600 0.029 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 C N 4.218 123.542 119.300 0.040 0.000 2.301 3 C HA 0.685 5.145 4.460 -0.000 0.000 0.323 3 C C 1.804 176.851 174.990 0.096 0.000 1.265 3 C CA -0.033 59.043 59.018 0.097 0.000 1.503 3 C CB -0.069 27.780 27.740 0.182 0.000 2.195 3 C HN 1.266 nan 8.230 nan 0.000 0.477 4 V N 6.811 126.756 119.914 0.051 0.000 2.407 4 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 4 V C 1.708 177.937 176.094 0.226 0.000 1.055 4 V CA 2.226 64.579 62.300 0.087 0.000 1.049 4 V CB -0.616 31.234 31.823 0.044 0.000 0.662 4 V HN 0.897 nan 8.190 nan 0.000 0.455 5 F N -0.258 119.658 119.950 -0.057 0.000 2.206 5 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 5 F C 2.666 178.385 175.800 -0.135 0.000 1.090 5 F CA 1.055 58.936 58.000 -0.198 0.000 1.323 5 F CB -1.762 36.952 39.000 -0.476 0.000 1.028 5 F HN 0.265 nan 8.300 nan 0.000 0.492 6 C N 0.099 119.538 119.300 0.230 0.000 2.429 6 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 6 C C 3.132 178.188 174.990 0.110 0.000 1.262 6 C CA 1.051 60.193 59.018 0.206 0.000 1.733 6 C CB -1.488 26.380 27.740 0.214 0.000 2.010 6 C HN 0.479 nan 8.230 nan 0.000 0.483 7 A N 0.410 123.288 122.820 0.096 0.000 1.902 7 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 7 A C 1.997 179.607 177.584 0.044 0.000 1.181 7 A CA 1.680 53.753 52.037 0.060 0.000 0.623 7 A CB -0.584 18.449 19.000 0.055 0.000 0.818 7 A HN 0.601 nan 8.150 nan 0.000 0.443 8 I N -0.487 120.111 120.570 0.047 0.000 2.179 8 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 8 I C 2.331 178.443 176.117 -0.008 0.000 1.088 8 I CA 1.157 62.460 61.300 0.004 0.000 1.357 8 I CB -0.337 37.640 38.000 -0.038 0.000 1.051 8 I HN 0.150 nan 8.210 nan 0.000 0.409 9 V N 0.789 120.704 119.914 0.001 0.000 2.407 9 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 9 V C 2.411 178.515 176.094 0.017 0.000 1.055 9 V CA 2.244 64.549 62.300 0.008 0.000 1.049 9 V CB -0.719 31.129 31.823 0.041 0.000 0.662 9 V HN 0.619 nan 8.190 nan 0.000 0.455 10 S N -0.296 115.420 115.700 0.027 0.000 2.603 10 S HA 0.244 4.714 4.470 -0.000 0.000 0.220 10 S C 1.605 176.212 174.600 0.011 0.000 0.967 10 S CA 0.661 58.873 58.200 0.021 0.000 0.920 10 S CB 0.345 63.561 63.200 0.027 0.000 0.773 10 S HN 1.190 nan 8.310 nan 0.000 0.529 11 G N 1.306 110.110 108.800 0.007 0.000 2.143 11 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 11 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 11 G C 0.260 175.162 174.900 0.004 0.000 0.991 11 G CA 0.353 45.454 45.100 0.001 0.000 0.689 11 G HN 0.559 nan 8.290 nan 0.000 0.522 12 D N 0.182 120.588 120.400 0.010 0.000 2.349 12 D HA 0.464 5.104 4.640 -0.000 0.000 0.214 12 D C 1.214 177.521 176.300 0.012 0.000 1.063 12 D CA 1.129 55.135 54.000 0.011 0.000 0.847 12 D CB 0.653 41.462 40.800 0.014 0.000 0.933 12 D HN 0.881 nan 8.370 nan 0.000 0.513 13 A N 1.378 124.206 122.820 0.013 0.000 2.475 13 A HA 0.616 4.936 4.320 -0.000 0.000 0.301 13 A C -2.641 174.945 177.584 0.004 0.000 1.059 13 A CA -1.206 50.839 52.037 0.013 0.000 0.710 13 A CB 1.767 20.784 19.000 0.027 0.000 1.288 13 A HN -0.199 nan 8.150 nan 0.000 0.408 14 P HA 0.605 nan 4.420 nan 0.000 0.277 14 P C -0.561 176.729 177.300 -0.017 0.000 1.240 14 P CA -0.044 63.051 63.100 -0.008 0.000 0.798 14 P CB 1.558 33.254 31.700 -0.007 0.000 0.979 15 A N 1.895 124.700 122.820 -0.026 0.000 2.594 15 A HA 0.543 4.863 4.320 -0.000 0.000 0.296 15 A C -0.994 176.569 177.584 -0.036 0.000 1.061 15 A CA -0.698 51.315 52.037 -0.041 0.000 0.689 15 A CB 0.742 19.703 19.000 -0.065 0.000 1.280 15 A HN 0.415 nan 8.150 nan 0.000 0.406 16 I N 2.168 122.715 120.570 -0.038 0.000 2.301 16 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 16 I C 0.474 176.574 176.117 -0.029 0.000 1.046 16 I CA -0.050 61.234 61.300 -0.027 0.000 1.282 16 I CB 0.773 38.760 38.000 -0.022 0.000 1.409 16 I HN 0.553 nan 8.210 nan 0.000 0.484 17 R N 6.357 126.845 120.500 -0.020 0.000 2.368 17 R HA 0.435 4.775 4.340 -0.000 0.000 0.302 17 R C 0.826 177.132 176.300 0.010 0.000 1.002 17 R CA -0.351 55.742 56.100 -0.011 0.000 0.929 17 R CB 1.652 31.943 30.300 -0.015 0.000 1.073 17 R HN 0.730 nan 8.270 nan 0.000 0.464 18 I N -1.619 118.975 120.570 0.041 0.000 4.456 18 I HA 0.335 4.505 4.170 -0.000 0.000 0.329 18 I C -0.557 175.642 176.117 0.137 0.000 1.313 18 I CA -0.111 61.230 61.300 0.068 0.000 1.205 18 I CB 0.783 38.820 38.000 0.063 0.000 1.179 18 I HN 0.450 nan 8.210 nan 0.000 0.419 19 Y N 1.622 121.918 120.300 -0.006 0.000 2.482 19 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 19 Y C -1.458 174.453 175.900 0.020 0.000 1.091 19 Y CA -0.753 57.351 58.100 0.008 0.000 1.027 19 Y CB 1.497 39.962 38.460 0.008 0.000 1.306 19 Y HN 0.197 nan 8.280 nan 0.000 0.446 20 E N 4.532 124.353 120.200 -0.632 0.000 2.321 20 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 20 E C -1.964 174.310 176.600 -0.545 0.000 0.902 20 E CA -0.647 55.514 56.400 -0.398 0.000 0.758 20 E CB 1.776 31.375 29.700 -0.168 0.000 1.213 20 E HN 0.760 nan 8.360 nan 0.000 0.426 21 D N 1.885 122.150 120.400 -0.225 0.000 2.837 21 D HA 0.288 4.928 4.640 -0.000 0.000 0.294 21 D C 0.914 177.216 176.300 0.003 0.000 1.158 21 D CA 0.144 54.097 54.000 -0.079 0.000 1.073 21 D CB -0.086 40.754 40.800 0.066 0.000 1.419 21 D HN 0.380 nan 8.370 nan 0.000 0.584 22 E N -0.562 119.650 120.200 0.020 0.000 2.153 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 22 E C 1.311 177.880 176.600 -0.052 0.000 0.988 22 E CA 1.999 58.394 56.400 -0.009 0.000 0.811 22 E CB -1.107 28.593 29.700 -0.001 0.000 0.746 22 E HN 0.583 nan 8.360 nan 0.000 0.466 23 N N -2.531 116.119 118.700 -0.083 0.000 2.257 23 N HA 0.293 5.033 4.740 -0.000 0.000 0.200 23 N C -0.733 174.377 175.510 -0.666 0.000 1.163 23 N CA -0.231 52.583 53.050 -0.393 0.000 0.891 23 N CB 0.962 39.123 38.487 -0.543 0.000 1.067 23 N HN 0.311 nan 8.380 nan 0.000 0.497 24 F N 0.362 120.380 119.950 0.114 0.000 2.588 24 F HA 0.517 5.044 4.527 -0.000 0.000 0.310 24 F C -0.794 175.096 175.800 0.151 0.000 1.082 24 F CA -0.990 57.097 58.000 0.144 0.000 0.929 24 F CB 1.504 40.618 39.000 0.189 0.000 1.254 24 F HN -0.261 nan 8.300 nan 0.000 0.455 25 L N 1.575 122.969 121.223 0.286 0.000 2.346 25 L HA 0.850 5.190 4.340 -0.000 0.000 0.276 25 L C -0.191 176.786 176.870 0.178 0.000 1.006 25 L CA -0.333 54.617 54.840 0.184 0.000 0.817 25 L CB 1.876 43.960 42.059 0.041 0.000 1.272 25 L HN 0.684 nan 8.230 nan 0.000 0.421 26 G N 5.583 114.511 108.800 0.212 0.000 2.370 26 G HA2 0.600 4.560 3.960 -0.000 0.000 0.317 26 G HA3 0.600 4.560 3.960 -0.000 0.000 0.317 26 G C -0.864 174.050 174.900 0.024 0.000 1.162 26 G CA -0.369 44.794 45.100 0.104 0.000 0.922 26 G HN 0.769 nan 8.290 nan 0.000 0.454 27 I N 0.008 120.540 120.570 -0.064 0.000 2.892 27 I HA 0.629 4.799 4.170 -0.000 0.000 0.306 27 I C -0.630 175.434 176.117 -0.088 0.000 1.078 27 I CA -1.472 59.773 61.300 -0.091 0.000 1.032 27 I CB 2.157 40.056 38.000 -0.167 0.000 1.229 27 I HN 0.178 nan 8.210 nan 0.000 0.435 28 L N 3.353 124.536 121.223 -0.065 0.000 2.380 28 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 28 L C 0.480 177.282 176.870 -0.113 0.000 1.138 28 L CA -0.032 54.775 54.840 -0.057 0.000 0.832 28 L CB 0.240 42.282 42.059 -0.028 0.000 1.124 28 L HN 0.678 nan 8.230 nan 0.000 0.454 29 D N 2.675 122.973 120.400 -0.169 0.000 2.443 29 D HA 0.017 4.657 4.640 -0.000 0.000 0.239 29 D C 1.053 177.268 176.300 -0.143 0.000 1.136 29 D CA -0.083 53.771 54.000 -0.243 0.000 0.879 29 D CB 1.326 41.765 40.800 -0.601 0.000 1.195 29 D HN 0.504 nan 8.370 nan 0.000 0.443 30 I N -0.316 120.195 120.570 -0.097 0.000 3.251 30 I HA 0.063 4.233 4.170 -0.000 0.000 0.277 30 I C 1.311 177.389 176.117 -0.063 0.000 1.268 30 I CA 0.138 61.402 61.300 -0.060 0.000 1.449 30 I CB -0.034 37.947 38.000 -0.032 0.000 1.083 30 I HN 0.166 nan 8.210 nan 0.000 0.464 31 R N 2.904 123.352 120.500 -0.086 0.000 2.748 31 R HA 0.493 4.833 4.340 -0.000 0.000 0.283 31 R C -2.990 173.244 176.300 -0.110 0.000 1.507 31 R CA -1.682 54.358 56.100 -0.100 0.000 1.666 31 R CB -1.331 28.911 30.300 -0.096 0.000 1.237 31 R HN 0.225 nan 8.270 nan 0.000 0.633 32 P HA 0.164 nan 4.420 nan 0.000 0.268 32 P C 0.013 177.402 177.300 0.148 0.000 1.204 32 P CA -0.209 62.972 63.100 0.135 0.000 0.768 32 P CB 0.555 32.318 31.700 0.106 0.000 0.842 33 F N 0.862 121.061 119.950 0.415 0.000 2.259 33 F HA -0.037 4.490 4.527 0.000 0.000 0.298 33 F C 1.731 177.550 175.800 0.030 0.000 1.088 33 F CA 1.591 59.673 58.000 0.138 0.000 1.358 33 F CB -0.025 39.019 39.000 0.073 0.000 1.040 33 F HN 0.332 nan 8.300 nan 0.000 0.505 34 T N -2.651 112.046 114.554 0.239 0.000 2.816 34 T HA 0.467 4.817 4.350 -0.000 0.000 0.299 34 T C -0.477 174.301 174.700 0.130 0.000 1.230 34 T CA -1.214 60.958 62.100 0.120 0.000 1.007 34 T CB 1.647 70.557 68.868 0.070 0.000 1.289 34 T HN -0.126 nan 8.240 nan 0.000 0.508 35 R N 0.327 120.872 120.500 0.075 0.000 2.489 35 R HA 0.438 4.778 4.340 -0.000 0.000 0.287 35 R C 1.443 177.788 176.300 0.075 0.000 1.053 35 R CA 0.964 57.102 56.100 0.062 0.000 1.036 35 R CB 0.057 30.372 30.300 0.026 0.000 0.966 35 R HN 1.274 nan 8.270 nan 0.000 0.432 36 G N 1.199 110.049 108.800 0.083 0.000 2.176 36 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.253 36 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.253 36 G C 0.073 175.067 174.900 0.156 0.000 0.979 36 G CA 0.246 45.398 45.100 0.087 0.000 0.641 36 G HN 0.890 nan 8.290 nan 0.000 0.530 37 H N 1.363 120.480 119.070 0.080 0.000 3.187 37 H HA 0.393 4.949 4.556 -0.000 0.000 0.286 37 H C -0.121 175.262 175.328 0.091 0.000 0.944 37 H CA 0.990 57.114 56.048 0.126 0.000 1.429 37 H CB 0.328 30.206 29.762 0.193 0.000 1.483 37 H HN 0.157 nan 8.280 nan 0.000 0.555 38 T N 6.481 121.259 114.554 0.373 0.000 2.887 38 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 38 T C -0.335 174.436 174.700 0.119 0.000 1.021 38 T CA -0.797 61.392 62.100 0.147 0.000 1.000 38 T CB 1.252 70.165 68.868 0.075 0.000 1.034 38 T HN 0.455 nan 8.240 nan 0.000 0.467 39 L N 2.329 123.524 121.223 -0.046 0.000 2.313 39 L HA 0.619 4.959 4.340 -0.000 0.000 0.283 39 L C -0.568 176.239 176.870 -0.105 0.000 1.013 39 L CA -1.136 53.627 54.840 -0.128 0.000 0.816 39 L CB 1.713 43.579 42.059 -0.322 0.000 1.236 39 L HN 0.309 nan 8.230 nan 0.000 0.419 40 V N 5.092 124.977 119.914 -0.048 0.000 2.383 40 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 40 V C 0.099 176.239 176.094 0.078 0.000 1.036 40 V CA -0.150 62.143 62.300 -0.012 0.000 0.889 40 V CB 1.483 33.257 31.823 -0.081 0.000 0.985 40 V HN 0.505 nan 8.190 nan 0.000 0.459 41 I N 7.386 128.024 120.570 0.113 0.000 2.439 41 I HA 0.368 4.538 4.170 -0.000 0.000 0.283 41 I C -2.541 173.747 176.117 0.284 0.000 1.023 41 I CA -2.128 59.244 61.300 0.121 0.000 1.100 41 I CB 2.399 40.274 38.000 -0.207 0.000 1.238 41 I HN 0.408 nan 8.210 nan 0.000 0.445 42 P HA 0.092 nan 4.420 nan 0.000 0.268 42 P C 0.208 177.624 177.300 0.194 0.000 1.204 42 P CA -0.141 63.064 63.100 0.176 0.000 0.768 42 P CB 0.701 32.500 31.700 0.165 0.000 0.842 43 K N 0.483 120.882 120.400 -0.001 0.000 2.211 43 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 43 K C 0.454 177.130 176.600 0.125 0.000 1.050 43 K CA 1.058 57.383 56.287 0.063 0.000 0.945 43 K CB -0.357 32.130 32.500 -0.021 0.000 0.732 43 K HN 0.505 nan 8.250 nan 0.000 0.451 44 T N 0.966 115.546 114.554 0.044 0.000 2.832 44 T HA 0.012 4.362 4.350 -0.000 0.000 0.296 44 T C -0.455 174.229 174.700 -0.026 0.000 0.968 44 T CA -0.176 61.943 62.100 0.031 0.000 1.107 44 T CB 0.547 69.398 68.868 -0.028 0.000 0.916 44 T HN 0.169 nan 8.240 nan 0.000 0.517 45 H N 3.235 122.225 119.070 -0.133 0.000 3.089 45 H HA 0.366 4.922 4.556 -0.000 0.000 0.262 45 H C 0.532 175.701 175.328 -0.265 0.000 1.160 45 H CA -0.025 55.783 56.048 -0.400 0.000 1.482 45 H CB -0.056 29.622 29.762 -0.139 0.000 1.511 45 H HN 0.682 nan 8.280 nan 0.000 0.483 46 T N 0.801 115.000 114.554 -0.593 0.000 2.907 46 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 46 T C 0.655 175.073 174.700 -0.469 0.000 1.066 46 T CA -0.613 61.255 62.100 -0.388 0.000 1.012 46 T CB 1.423 70.198 68.868 -0.154 0.000 1.184 46 T HN 0.281 nan 8.240 nan 0.000 0.522 47 V N 0.567 120.344 119.914 -0.228 0.000 2.581 47 V HA 0.257 4.377 4.120 -0.000 0.000 0.240 47 V C 0.644 176.741 176.094 0.004 0.000 1.054 47 V CA 1.358 63.603 62.300 -0.091 0.000 1.076 47 V CB -0.602 31.248 31.823 0.046 0.000 0.748 47 V HN 1.114 nan 8.190 nan 0.000 0.474 48 D N -2.216 118.185 120.400 0.002 0.000 3.103 48 D HA 0.189 4.829 4.640 -0.000 0.000 0.337 48 D C 0.461 176.761 176.300 0.000 0.000 1.356 48 D CA -0.675 53.331 54.000 0.010 0.000 0.951 48 D CB 0.480 41.305 40.800 0.041 0.000 1.438 48 D HN -0.087 nan 8.370 nan 0.000 0.562 49 L N -0.048 121.173 121.223 -0.002 0.000 2.465 49 L HA 0.031 4.371 4.340 -0.000 0.000 0.224 49 L C 2.113 178.983 176.870 0.000 0.000 1.145 49 L CA 1.584 56.422 54.840 -0.003 0.000 0.834 49 L CB -0.693 41.360 42.059 -0.009 0.000 0.944 49 L HN 0.676 nan 8.230 nan 0.000 0.451 50 T N -3.739 110.817 114.554 0.003 0.000 3.014 50 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 50 T C 1.300 176.002 174.700 0.002 0.000 1.078 50 T CA 0.996 63.098 62.100 0.003 0.000 1.135 50 T CB -0.052 68.819 68.868 0.006 0.000 0.895 50 T HN 0.454 nan 8.240 nan 0.000 0.480 51 D N 0.077 120.477 120.400 0.000 0.000 2.469 51 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 51 D C -0.094 176.201 176.300 -0.009 0.000 1.135 51 D CA -0.155 53.843 54.000 -0.003 0.000 0.834 51 D CB -0.323 40.475 40.800 -0.004 0.000 1.009 51 D HN 0.232 nan 8.370 nan 0.000 0.507 52 T N 3.078 117.628 114.554 -0.006 0.000 2.771 52 T HA 0.409 4.759 4.350 -0.000 0.000 0.291 52 T C -2.492 172.216 174.700 0.013 0.000 0.954 52 T CA -1.023 61.077 62.100 -0.001 0.000 1.045 52 T CB 1.617 70.490 68.868 0.009 0.000 0.917 52 T HN -0.039 nan 8.240 nan 0.000 0.484 53 P HA 0.117 nan 4.420 nan 0.000 0.266 53 P C -1.867 175.453 177.300 0.034 0.000 1.195 53 P CA -1.239 61.874 63.100 0.022 0.000 0.768 53 P CB 0.120 31.833 31.700 0.022 0.000 0.838 54 P HA -0.225 nan 4.420 nan 0.000 0.216 54 P C 1.579 178.907 177.300 0.046 0.000 1.150 54 P CA 2.167 65.285 63.100 0.030 0.000 0.843 54 P CB -0.328 31.384 31.700 0.020 0.000 0.787 55 E N -0.583 119.648 120.200 0.052 0.000 2.118 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 55 E C 1.953 178.628 176.600 0.126 0.000 0.992 55 E CA 2.167 58.610 56.400 0.072 0.000 0.804 55 E CB -2.144 27.593 29.700 0.062 0.000 0.741 55 E HN 0.284 nan 8.360 nan 0.000 0.458 56 T N 0.157 114.791 114.554 0.134 0.000 2.777 56 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 56 T C 2.212 177.061 174.700 0.248 0.000 1.040 56 T CA 1.319 63.561 62.100 0.236 0.000 1.141 56 T CB -0.221 68.732 68.868 0.142 0.000 0.868 56 T HN 0.285 nan 8.240 nan 0.000 0.444 57 V N 1.840 121.829 119.914 0.125 0.000 2.295 57 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 57 V C 2.917 179.028 176.094 0.028 0.000 1.049 57 V CA 1.726 64.068 62.300 0.070 0.000 1.024 57 V CB -1.245 30.599 31.823 0.036 0.000 0.648 57 V HN 0.525 nan 8.190 nan 0.000 0.447 58 A N 0.568 123.409 122.820 0.036 0.000 1.883 58 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 58 A C 2.430 179.997 177.584 -0.028 0.000 1.186 58 A CA 2.075 54.115 52.037 0.006 0.000 0.624 58 A CB -1.291 17.723 19.000 0.022 0.000 0.822 58 A HN 0.535 nan 8.150 nan 0.000 0.444 59 G N -0.890 107.925 108.800 0.024 0.000 2.422 59 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 59 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 59 G C 1.654 176.215 174.900 -0.564 0.000 1.146 59 G CA 1.202 46.255 45.100 -0.079 0.000 0.769 59 G HN 0.500 nan 8.290 nan 0.000 0.547 60 M N 0.760 120.057 119.600 -0.506 0.000 2.117 60 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 60 M C 2.767 178.851 176.300 -0.360 0.000 1.065 60 M CA 1.706 56.649 55.300 -0.595 0.000 1.114 60 M CB -0.074 32.453 32.600 -0.122 0.000 1.361 60 M HN 0.276 nan 8.290 nan 0.000 0.408 61 A N 0.238 122.933 122.820 -0.209 0.000 1.877 61 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 61 A C 2.307 179.788 177.584 -0.171 0.000 1.186 61 A CA 1.867 53.815 52.037 -0.149 0.000 0.620 61 A CB -1.231 17.716 19.000 -0.089 0.000 0.822 61 A HN 0.645 nan 8.150 nan 0.000 0.443 62 A N -0.506 122.204 122.820 -0.183 0.000 1.883 62 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 62 A C 2.239 179.685 177.584 -0.230 0.000 1.186 62 A CA 1.965 53.903 52.037 -0.164 0.000 0.624 62 A CB -1.033 17.895 19.000 -0.120 0.000 0.822 62 A HN 0.429 nan 8.150 nan 0.000 0.444 63 V N -0.059 119.635 119.914 -0.367 0.000 2.343 63 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 63 V C 2.824 178.683 176.094 -0.393 0.000 1.051 63 V CA 1.914 63.919 62.300 -0.492 0.000 1.036 63 V CB -1.525 29.887 31.823 -0.686 0.000 0.654 63 V HN 0.629 nan 8.190 nan 0.000 0.451 64 G N -0.964 107.661 108.800 -0.290 0.000 2.440 64 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.218 64 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.218 64 G C 1.535 176.350 174.900 -0.141 0.000 1.154 64 G CA 1.107 46.096 45.100 -0.184 0.000 0.767 64 G HN 0.555 nan 8.290 nan 0.000 0.552 65 Q N -0.009 119.712 119.800 -0.133 0.000 2.084 65 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 65 Q C 2.571 178.515 176.000 -0.094 0.000 0.978 65 Q CA 1.550 57.297 55.803 -0.094 0.000 0.844 65 Q CB -0.192 28.498 28.738 -0.080 0.000 0.898 65 Q HN 0.509 nan 8.270 nan 0.000 0.426 66 R N 0.049 120.469 120.500 -0.132 0.000 2.091 66 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 66 R C 2.211 178.451 176.300 -0.099 0.000 1.136 66 R CA 1.744 57.775 56.100 -0.115 0.000 0.959 66 R CB -0.241 29.962 30.300 -0.162 0.000 0.856 66 R HN 0.381 nan 8.270 nan 0.000 0.437 67 I N 0.346 120.831 120.570 -0.142 0.000 2.315 67 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 67 I C 2.495 178.587 176.117 -0.041 0.000 1.117 67 I CA 1.117 62.364 61.300 -0.088 0.000 1.404 67 I CB -0.339 37.595 38.000 -0.109 0.000 1.071 67 I HN 0.300 nan 8.210 nan 0.000 0.419 68 A N 0.974 123.767 122.820 -0.045 0.000 1.902 68 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 68 A C 2.404 179.981 177.584 -0.012 0.000 1.181 68 A CA 1.550 53.574 52.037 -0.022 0.000 0.623 68 A CB -0.559 18.425 19.000 -0.027 0.000 0.818 68 A HN 0.309 nan 8.150 nan 0.000 0.443 69 R N -0.631 119.857 120.500 -0.019 0.000 2.081 69 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 69 R C 2.516 178.818 176.300 0.003 0.000 1.131 69 R CA 1.162 57.258 56.100 -0.008 0.000 0.960 69 R CB -0.477 29.816 30.300 -0.012 0.000 0.856 69 R HN 0.518 nan 8.270 nan 0.000 0.436 70 A N 1.422 124.242 122.820 0.001 0.000 1.877 70 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 70 A C 2.409 180.003 177.584 0.016 0.000 1.186 70 A CA 1.747 53.792 52.037 0.012 0.000 0.620 70 A CB -0.745 18.264 19.000 0.015 0.000 0.822 70 A HN 0.399 nan 8.150 nan 0.000 0.443 71 A N -0.213 122.615 122.820 0.013 0.000 1.917 71 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 71 A C 2.243 179.845 177.584 0.030 0.000 1.182 71 A CA 1.787 53.835 52.037 0.019 0.000 0.633 71 A CB -0.503 18.510 19.000 0.021 0.000 0.819 71 A HN 0.569 nan 8.150 nan 0.000 0.448 72 R N -0.515 120.002 120.500 0.029 0.000 2.096 72 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 72 R C 1.627 177.959 176.300 0.053 0.000 1.127 72 R CA 1.532 57.656 56.100 0.039 0.000 0.968 72 R CB -0.195 30.120 30.300 0.024 0.000 0.861 72 R HN 0.658 nan 8.270 nan 0.000 0.440 73 E N 0.371 120.597 120.200 0.043 0.000 2.479 73 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 73 E C 0.228 176.863 176.600 0.058 0.000 1.049 73 E CA -0.013 56.416 56.400 0.049 0.000 0.870 73 E CB 0.550 30.270 29.700 0.033 0.000 0.944 73 E HN 0.229 nan 8.360 nan 0.000 0.492 74 S N -1.157 114.571 115.700 0.047 0.000 2.707 74 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 74 S C 1.388 175.974 174.600 -0.024 0.000 1.179 74 S CA -0.344 57.864 58.200 0.013 0.000 0.992 74 S CB 1.440 64.635 63.200 -0.008 0.000 1.030 74 S HN 0.066 nan 8.310 nan 0.000 0.554 75 G N -0.329 108.405 108.800 -0.110 0.000 2.559 75 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 75 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 75 G C 1.035 175.593 174.900 -0.570 0.000 1.126 75 G CA 0.223 45.126 45.100 -0.329 0.000 0.778 75 G HN 0.645 nan 8.290 nan 0.000 0.543 76 L N -0.902 120.151 121.223 -0.284 0.000 2.465 76 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 76 L C 0.824 177.625 176.870 -0.116 0.000 1.145 76 L CA 0.300 55.023 54.840 -0.195 0.000 0.834 76 L CB -0.575 41.445 42.059 -0.065 0.000 0.944 76 L HN 0.444 nan 8.230 nan 0.000 0.451 77 H N -1.354 117.722 119.070 0.010 0.000 2.770 77 H HA -0.136 4.420 4.556 -0.000 0.000 0.309 77 H C 0.756 176.088 175.328 0.006 0.000 1.206 77 H CA -0.193 55.859 56.048 0.007 0.000 1.147 77 H CB -1.221 28.544 29.762 0.005 0.000 1.422 77 H HN 0.507 nan 8.280 nan 0.000 0.420 78 A N 0.734 123.615 122.820 0.101 0.000 2.511 78 A HA 0.062 4.382 4.320 -0.000 0.000 0.242 78 A C 1.042 178.658 177.584 0.054 0.000 1.069 78 A CA 0.304 52.378 52.037 0.062 0.000 0.763 78 A CB 0.358 19.382 19.000 0.041 0.000 1.001 78 A HN 0.495 nan 8.150 nan 0.000 0.498 79 D N 0.965 121.388 120.400 0.037 0.000 2.369 79 D HA 0.341 4.981 4.640 -0.000 0.000 0.211 79 D C 0.710 177.019 176.300 0.015 0.000 1.077 79 D CA 1.367 55.380 54.000 0.022 0.000 0.842 79 D CB 0.671 41.480 40.800 0.015 0.000 0.947 79 D HN 0.838 nan 8.370 nan 0.000 0.509 80 G N 0.014 108.824 108.800 0.016 0.000 2.322 80 G HA2 0.269 4.229 3.960 -0.000 0.000 0.295 80 G HA3 0.269 4.229 3.960 -0.000 0.000 0.295 80 G C -1.769 173.139 174.900 0.014 0.000 1.369 80 G CA -0.783 44.324 45.100 0.012 0.000 0.821 80 G HN -0.053 nan 8.290 nan 0.000 0.536 81 N N -0.261 118.446 118.700 0.011 0.000 2.367 81 N HA 0.272 5.012 4.740 -0.000 0.000 0.278 81 N C -1.606 173.910 175.510 0.010 0.000 1.117 81 N CA -0.706 52.351 53.050 0.012 0.000 0.867 81 N CB 2.174 40.664 38.487 0.004 0.000 1.649 81 N HN 0.521 nan 8.380 nan 0.000 0.479 82 N N 1.086 119.797 118.700 0.018 0.000 2.422 82 N HA 0.376 5.116 4.740 -0.000 0.000 0.266 82 N C -0.516 174.970 175.510 -0.039 0.000 1.007 82 N CA -0.378 52.664 53.050 -0.014 0.000 0.941 82 N CB 1.324 39.813 38.487 0.004 0.000 1.115 82 N HN 0.354 nan 8.380 nan 0.000 0.492 83 I N 1.890 122.432 120.570 -0.046 0.000 2.359 83 I HA 0.588 4.758 4.170 -0.000 0.000 0.294 83 I C 0.110 176.194 176.117 -0.055 0.000 0.987 83 I CA -0.806 60.475 61.300 -0.030 0.000 1.225 83 I CB 0.750 38.732 38.000 -0.031 0.000 1.366 83 I HN 0.484 nan 8.210 nan 0.000 0.466 84 A N 7.524 130.338 122.820 -0.011 0.000 2.486 84 A HA 0.866 5.186 4.320 -0.000 0.000 0.300 84 A C -0.940 176.680 177.584 0.060 0.000 1.048 84 A CA -0.489 51.528 52.037 -0.034 0.000 0.696 84 A CB 1.585 20.481 19.000 -0.172 0.000 1.278 84 A HN 0.586 nan 8.150 nan 0.000 0.405 85 I N 2.133 122.704 120.570 0.001 0.000 2.466 85 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 85 I C -0.892 175.203 176.117 -0.037 0.000 1.026 85 I CA -0.842 60.449 61.300 -0.015 0.000 1.078 85 I CB 2.173 40.148 38.000 -0.041 0.000 1.249 85 I HN 0.514 nan 8.210 nan 0.000 0.429 86 N N 4.643 123.316 118.700 -0.045 0.000 2.589 86 N HA 0.151 4.891 4.740 -0.000 0.000 0.232 86 N C -0.879 174.592 175.510 -0.066 0.000 1.015 86 N CA -0.404 52.625 53.050 -0.035 0.000 0.931 86 N CB 1.082 39.597 38.487 0.047 0.000 1.150 86 N HN 0.524 nan 8.380 nan 0.000 0.512 87 D N 1.633 121.999 120.400 -0.057 0.000 2.441 87 D HA 0.475 5.115 4.640 -0.000 0.000 0.221 87 D C 0.489 176.779 176.300 -0.016 0.000 1.156 87 D CA 0.141 54.118 54.000 -0.038 0.000 0.896 87 D CB 0.006 40.784 40.800 -0.036 0.000 1.028 87 D HN 0.674 nan 8.370 nan 0.000 0.509 88 G N 2.119 110.935 108.800 0.027 0.000 2.675 88 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 88 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 88 G C 0.811 175.770 174.900 0.100 0.000 1.215 88 G CA -0.089 45.064 45.100 0.088 0.000 0.777 88 G HN 0.644 nan 8.290 nan 0.000 0.638 89 K N -0.063 120.473 120.400 0.227 0.000 2.089 89 K HA 0.209 4.529 4.320 -0.000 0.000 0.210 89 K C 3.136 179.785 176.600 0.082 0.000 1.048 89 K CA 3.052 59.476 56.287 0.228 0.000 0.926 89 K CB -0.923 31.749 32.500 0.286 0.000 0.714 89 K HN 2.351 nan 8.250 nan 0.000 0.448 90 A N 0.458 123.288 122.820 0.017 0.000 2.024 90 A HA 0.274 4.594 4.320 -0.000 0.000 0.220 90 A C 2.395 179.838 177.584 -0.235 0.000 1.164 90 A CA 1.864 53.857 52.037 -0.074 0.000 0.643 90 A CB -0.465 18.496 19.000 -0.065 0.000 0.806 90 A HN 1.159 nan 8.150 nan 0.000 0.451 91 A N -2.623 120.061 122.820 -0.227 0.000 2.577 91 A HA 0.527 4.847 4.320 -0.000 0.000 0.280 91 A C 0.410 177.784 177.584 -0.350 0.000 1.331 91 A CA -0.088 51.705 52.037 -0.406 0.000 0.935 91 A CB -0.583 18.291 19.000 -0.211 0.000 1.082 91 A HN 0.774 nan 8.150 nan 0.000 0.525 92 F N -2.374 117.581 119.950 0.009 0.000 2.628 92 F HA -0.194 4.333 4.527 0.000 0.000 0.319 92 F C 0.544 176.346 175.800 0.002 0.000 0.645 92 F CA 0.845 58.853 58.000 0.014 0.000 1.499 92 F CB -2.260 36.740 39.000 0.000 0.000 1.900 92 F HN 0.567 nan 8.300 nan 0.000 0.308 93 Q N 1.287 121.142 119.800 0.093 0.000 2.289 93 Q HA 0.355 4.695 4.340 -0.000 0.000 0.273 93 Q C 1.241 177.086 176.000 -0.258 0.000 1.029 93 Q CA 1.036 56.789 55.803 -0.082 0.000 0.896 93 Q CB 0.940 29.568 28.738 -0.184 0.000 1.182 93 Q HN 0.420 nan 8.270 nan 0.000 0.385 94 T N -0.785 113.585 114.554 -0.307 0.000 2.966 94 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 94 T C 0.089 174.514 174.700 -0.458 0.000 0.961 94 T CA -0.150 61.771 62.100 -0.298 0.000 0.915 94 T CB 0.500 69.353 68.868 -0.026 0.000 1.186 94 T HN 0.272 nan 8.240 nan 0.000 0.505 95 V N 2.622 122.236 119.914 -0.501 0.000 2.370 95 V HA 0.481 4.601 4.120 -0.000 0.000 0.283 95 V C -0.793 175.013 176.094 -0.480 0.000 1.023 95 V CA -0.873 61.113 62.300 -0.524 0.000 0.857 95 V CB 0.609 31.877 31.823 -0.926 0.000 0.985 95 V HN 0.390 nan 8.190 nan 0.000 0.443 96 F N 4.354 124.295 119.950 -0.015 0.000 2.660 96 F HA 0.392 4.919 4.527 -0.000 0.000 0.342 96 F C 0.521 176.374 175.800 0.088 0.000 1.195 96 F CA -0.129 57.909 58.000 0.064 0.000 1.300 96 F CB -0.326 38.713 39.000 0.064 0.000 1.616 96 F HN 0.593 nan 8.300 nan 0.000 0.592 97 H N 0.071 119.162 119.070 0.035 0.000 3.017 97 H HA 0.382 4.938 4.556 0.000 0.000 0.340 97 H C -0.617 174.839 175.328 0.214 0.000 1.014 97 H CA -1.234 54.813 56.048 -0.001 0.000 1.341 97 H CB 1.289 31.139 29.762 0.146 0.000 1.739 97 H HN 0.216 nan 8.280 nan 0.000 0.506 98 I N 6.373 127.093 120.570 0.251 0.000 2.815 98 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 98 I C -0.508 175.871 176.117 0.437 0.000 1.209 98 I CA 0.884 62.315 61.300 0.220 0.000 1.431 98 I CB -0.053 37.997 38.000 0.083 0.000 1.351 98 I HN 0.745 nan 8.210 nan 0.000 0.585 99 H N 5.820 125.007 119.070 0.196 0.000 2.967 99 H HA 0.467 5.023 4.556 -0.000 0.000 0.318 99 H C -1.981 173.391 175.328 0.072 0.000 1.375 99 H CA -1.215 54.922 56.048 0.149 0.000 1.132 99 H CB 0.866 30.740 29.762 0.186 0.000 1.848 99 H HN 0.707 nan 8.280 nan 0.000 0.524 100 L N 1.449 122.725 121.223 0.088 0.000 2.408 100 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 100 L C -0.992 175.913 176.870 0.058 0.000 0.986 100 L CA -0.646 54.220 54.840 0.042 0.000 0.820 100 L CB 1.927 43.989 42.059 0.006 0.000 1.303 100 L HN 0.655 nan 8.230 nan 0.000 0.411 101 H N 4.052 123.192 119.070 0.117 0.000 2.502 101 H HA 0.409 4.965 4.556 -0.000 0.000 0.327 101 H C -0.916 174.451 175.328 0.065 0.000 1.099 101 H CA -0.537 55.611 56.048 0.167 0.000 1.323 101 H CB 2.184 32.051 29.762 0.176 0.000 1.450 101 H HN 0.347 nan 8.280 nan 0.000 0.502 102 V N 4.555 124.588 119.914 0.198 0.000 2.350 102 V HA 0.112 4.232 4.120 -0.000 0.000 0.285 102 V C -0.025 176.118 176.094 0.081 0.000 1.014 102 V CA -0.703 61.653 62.300 0.093 0.000 0.831 102 V CB 1.522 33.374 31.823 0.048 0.000 1.000 102 V HN 0.444 nan 8.190 nan 0.000 0.433 103 V N 7.801 127.707 119.914 -0.014 0.000 2.313 103 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 103 V C -2.352 173.747 176.094 0.008 0.000 1.017 103 V CA -2.012 60.240 62.300 -0.080 0.000 0.823 103 V CB 1.594 33.344 31.823 -0.122 0.000 1.010 103 V HN 0.672 nan 8.190 nan 0.000 0.443 104 P HA 0.294 nan 4.420 nan 0.000 0.271 104 P C -0.428 176.886 177.300 0.022 0.000 1.216 104 P CA -0.109 63.010 63.100 0.031 0.000 0.776 104 P CB 0.608 32.333 31.700 0.041 0.000 0.881 105 R N 2.807 123.318 120.500 0.018 0.000 2.807 105 R HA 0.574 4.914 4.340 -0.000 0.000 0.276 105 R C 0.046 176.353 176.300 0.013 0.000 0.979 105 R CA -0.756 55.348 56.100 0.006 0.000 0.928 105 R CB 2.283 32.587 30.300 0.007 0.000 1.191 105 R HN 0.510 nan 8.270 nan 0.000 0.471 106 R N 0.871 121.374 120.500 0.006 0.000 2.807 106 R HA 0.369 4.709 4.340 -0.000 0.000 0.276 106 R C -0.475 175.827 176.300 0.003 0.000 0.979 106 R CA -1.043 55.065 56.100 0.013 0.000 0.928 106 R CB 1.899 32.213 30.300 0.023 0.000 1.191 106 R HN 0.615 nan 8.270 nan 0.000 0.471 107 N N 0.213 118.915 118.700 0.004 0.000 2.411 107 N HA 0.072 4.812 4.740 -0.000 0.000 0.261 107 N C 0.808 176.315 175.510 -0.004 0.000 1.248 107 N CA 1.135 54.184 53.050 -0.002 0.000 0.885 107 N CB 0.427 38.912 38.487 -0.003 0.000 1.062 107 N HN 0.882 nan 8.380 nan 0.000 0.471 108 G N 2.115 110.910 108.800 -0.008 0.000 2.143 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 108 G C 0.631 175.523 174.900 -0.014 0.000 0.991 108 G CA 0.559 45.653 45.100 -0.010 0.000 0.689 108 G HN 0.848 nan 8.290 nan 0.000 0.522 109 D N 0.140 120.529 120.400 -0.019 0.000 2.312 109 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 109 D C 1.309 177.586 176.300 -0.040 0.000 0.964 109 D CA 0.797 54.781 54.000 -0.027 0.000 0.877 109 D CB -0.374 40.407 40.800 -0.030 0.000 0.924 109 D HN 0.562 nan 8.370 nan 0.000 0.515 110 K N -1.051 119.325 120.400 -0.041 0.000 3.016 110 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 110 K C -0.193 176.363 176.600 -0.072 0.000 1.043 110 K CA 0.205 56.465 56.287 -0.045 0.000 0.761 110 K CB -1.712 30.770 32.500 -0.030 0.000 1.230 110 K HN 0.288 nan 8.250 nan 0.000 0.485 111 L N 1.333 122.487 121.223 -0.114 0.000 2.490 111 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 111 L C 0.458 177.197 176.870 -0.218 0.000 1.201 111 L CA 0.839 55.560 54.840 -0.197 0.000 0.869 111 L CB 0.865 42.729 42.059 -0.325 0.000 1.123 111 L HN 0.245 nan 8.230 nan 0.000 0.484 112 S N 3.888 119.474 115.700 -0.190 0.000 2.482 112 S HA 0.662 5.132 4.470 -0.000 0.000 0.303 112 S C -0.273 174.231 174.600 -0.160 0.000 1.091 112 S CA -0.805 57.314 58.200 -0.134 0.000 1.057 112 S CB 0.886 64.068 63.200 -0.029 0.000 1.031 112 S HN 0.391 nan 8.310 nan 0.000 0.485 121 R N 0.019 120.477 120.500 -0.071 0.000 2.919 121 R HA 0.903 5.243 4.340 -0.000 0.000 0.260 121 R C -1.202 175.084 176.300 -0.024 0.000 1.067 121 R CA -0.082 55.992 56.100 -0.044 0.000 1.003 121 R CB 1.228 31.505 30.300 -0.038 0.000 1.192 121 R HN 0.507 nan 8.270 nan 0.000 0.488 122 D N 0.554 120.945 120.400 -0.015 0.000 2.498 122 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 122 D C -1.485 174.810 176.300 -0.008 0.000 1.070 122 D CA -2.040 51.957 54.000 -0.004 0.000 0.842 122 D CB 2.186 42.989 40.800 0.005 0.000 1.361 122 D HN 0.270 nan 8.370 nan 0.000 0.484 123 P HA 0.024 nan 4.420 nan 0.000 0.220 123 P C -0.260 177.035 177.300 -0.008 0.000 1.148 123 P CA 0.846 63.941 63.100 -0.008 0.000 0.803 123 P CB 0.505 32.200 31.700 -0.007 0.000 0.782 124 D N -1.040 119.355 120.400 -0.008 0.000 2.634 124 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 124 D C 0.919 177.215 176.300 -0.008 0.000 1.323 124 D CA -0.320 53.675 54.000 -0.008 0.000 0.884 124 D CB 0.374 41.168 40.800 -0.009 0.000 1.496 124 D HN -0.249 nan 8.370 nan 0.000 0.525 125 R N 0.586 121.081 120.500 -0.007 0.000 2.096 125 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 125 R C 1.373 177.668 176.300 -0.007 0.000 1.127 125 R CA 0.830 56.926 56.100 -0.006 0.000 0.968 125 R CB 0.344 30.638 30.300 -0.010 0.000 0.861 125 R HN 0.400 nan 8.270 nan 0.000 0.440 126 E N 0.533 120.728 120.200 -0.008 0.000 2.077 126 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 126 E C 1.830 178.425 176.600 -0.008 0.000 0.989 126 E CA 1.118 57.513 56.400 -0.008 0.000 0.800 126 E CB -0.020 29.674 29.700 -0.008 0.000 0.746 126 E HN 0.265 nan 8.360 nan 0.000 0.452 127 E N 1.008 121.203 120.200 -0.009 0.000 2.051 127 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 127 E C 2.092 178.684 176.600 -0.013 0.000 0.991 127 E CA 1.412 57.804 56.400 -0.012 0.000 0.799 127 E CB -0.201 29.490 29.700 -0.015 0.000 0.748 127 E HN -0.011 nan 8.360 nan 0.000 0.449 128 S N -0.258 115.436 115.700 -0.011 0.000 2.374 128 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 128 S C 1.949 176.548 174.600 -0.001 0.000 1.037 128 S CA 1.203 59.399 58.200 -0.007 0.000 1.024 128 S CB -0.915 62.287 63.200 0.004 0.000 0.861 128 S HN 0.560 nan 8.310 nan 0.000 0.456 129 G N 1.388 110.188 108.800 0.000 0.000 2.421 129 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 129 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 129 G C 1.442 176.345 174.900 0.004 0.000 1.171 129 G CA 0.528 45.630 45.100 0.004 0.000 0.775 129 G HN 0.376 nan 8.290 nan 0.000 0.543 130 R N -0.329 120.171 120.500 -0.001 0.000 2.096 130 R HA -0.013 4.327 4.340 -0.000 0.000 0.240 130 R C 2.687 178.986 176.300 -0.002 0.000 1.139 130 R CA 1.296 57.395 56.100 -0.002 0.000 0.952 130 R CB -0.461 29.835 30.300 -0.006 0.000 0.854 130 R HN 0.348 nan 8.270 nan 0.000 0.436 131 L N 0.353 121.570 121.223 -0.010 0.000 2.046 131 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 131 L C 2.400 179.268 176.870 -0.004 0.000 1.077 131 L CA 1.140 55.971 54.840 -0.016 0.000 0.747 131 L CB -0.375 41.661 42.059 -0.039 0.000 0.896 131 L HN 0.234 nan 8.230 nan 0.000 0.432 132 L N -0.733 120.493 121.223 0.004 0.000 2.056 132 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 132 L C 2.864 179.751 176.870 0.029 0.000 1.078 132 L CA 1.172 56.022 54.840 0.018 0.000 0.749 132 L CB -0.410 41.664 42.059 0.025 0.000 0.901 132 L HN 0.194 nan 8.230 nan 0.000 0.433 133 R N -0.237 120.279 120.500 0.028 0.000 2.096 133 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 133 R C 2.390 178.706 176.300 0.027 0.000 1.127 133 R CA 1.291 57.411 56.100 0.033 0.000 0.968 133 R CB -0.443 29.871 30.300 0.022 0.000 0.861 133 R HN 0.356 nan 8.270 nan 0.000 0.440 134 A N 1.250 124.081 122.820 0.018 0.000 1.902 134 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 134 A C 2.370 179.966 177.584 0.021 0.000 1.181 134 A CA 1.646 53.692 52.037 0.015 0.000 0.623 134 A CB -0.594 18.412 19.000 0.009 0.000 0.818 134 A HN 0.387 nan 8.150 nan 0.000 0.443 135 A N -0.451 122.382 122.820 0.021 0.000 1.933 135 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 135 A C 2.154 179.758 177.584 0.033 0.000 1.175 135 A CA 1.423 53.475 52.037 0.025 0.000 0.628 135 A CB -0.552 18.462 19.000 0.022 0.000 0.814 135 A HN 0.466 nan 8.150 nan 0.000 0.444 136 L N -0.872 120.378 121.223 0.044 0.000 2.093 136 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 136 L C 3.072 179.977 176.870 0.058 0.000 1.085 136 L CA 0.986 55.866 54.840 0.066 0.000 0.755 136 L CB -0.440 41.683 42.059 0.108 0.000 0.904 136 L HN 0.434 nan 8.230 nan 0.000 0.435 137 A N -0.522 122.323 122.820 0.042 0.000 1.933 137 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 137 A C 2.245 179.845 177.584 0.027 0.000 1.175 137 A CA 1.810 53.865 52.037 0.030 0.000 0.628 137 A CB -0.543 18.469 19.000 0.020 0.000 0.814 137 A HN 0.500 nan 8.150 nan 0.000 0.444 138 Q N -0.219 119.597 119.800 0.026 0.000 2.061 138 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 138 Q C 1.951 177.966 176.000 0.025 0.000 0.984 138 Q CA 1.788 57.605 55.803 0.023 0.000 0.846 138 Q CB -0.295 28.456 28.738 0.022 0.000 0.902 138 Q HN 0.658 nan 8.270 nan 0.000 0.421 139 L N 0.335 121.575 121.223 0.029 0.000 2.083 139 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 139 L C 1.926 178.815 176.870 0.033 0.000 1.083 139 L CA 1.470 56.327 54.840 0.029 0.000 0.752 139 L CB -0.362 41.716 42.059 0.031 0.000 0.899 139 L HN 0.310 nan 8.230 nan 0.000 0.433 140 D N -0.551 119.873 120.400 0.040 0.000 2.097 140 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 140 D C 2.284 178.601 176.300 0.028 0.000 0.984 140 D CA 1.331 55.355 54.000 0.040 0.000 0.826 140 D CB 0.120 40.946 40.800 0.042 0.000 0.973 140 D HN 0.090 nan 8.370 nan 0.000 0.460 141 S N 0.226 115.939 115.700 0.023 0.000 2.419 141 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 141 S C 1.049 175.658 174.600 0.016 0.000 1.019 141 S CA 0.579 58.790 58.200 0.017 0.000 0.982 141 S CB -0.202 63.006 63.200 0.015 0.000 0.789 141 S HN 0.367 nan 8.310 nan 0.000 0.490 142 A N 0.000 122.831 122.820 0.018 0.000 2.254 142 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 142 A CA 0.000 52.046 52.037 0.015 0.000 0.836 142 A CB 0.000 19.009 19.000 0.015 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486