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 1xn1_1_B DATA FIRST_RESID 12 DATA SEQUENCE SFKIAFIQAR WHADIVDEAR KSFVAELAAK TGGSVEVEIF DVPGAYEIPL DATA SEQUENCE HAKTLARTGR YAAIVGAAFV IDGGIYRHDF VATAVINGMM QVQLETEVPV DATA SEQUENCE LSVVLTPHHS KEHHDFFHAH FKVKGVEAAH AALQIVSERS RIAA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.673 174.600 0.121 0.000 1.055 12 S CA 0.000 58.210 58.200 0.016 0.000 1.107 12 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 13 F N 1.399 121.363 119.950 0.022 0.000 2.692 13 F HA 0.950 5.477 4.527 0.000 0.000 0.320 13 F C -1.402 174.432 175.800 0.056 0.000 1.123 13 F CA -1.140 56.878 58.000 0.030 0.000 0.961 13 F CB 1.146 40.171 39.000 0.042 0.000 1.383 13 F HN 0.283 nan 8.300 nan 0.000 0.483 14 K N 1.505 122.169 120.400 0.439 0.000 2.328 14 K HA 0.754 5.074 4.320 0.000 0.000 0.246 14 K C -1.445 175.524 176.600 0.614 0.000 0.955 14 K CA -0.749 55.755 56.287 0.361 0.000 0.817 14 K CB 2.799 35.393 32.500 0.157 0.000 1.208 14 K HN 0.616 nan 8.250 nan 0.000 0.432 15 I N 1.605 122.536 120.570 0.602 0.000 2.466 15 I HA 0.309 4.479 4.170 0.000 0.000 0.289 15 I C -0.664 175.754 176.117 0.502 0.000 1.026 15 I CA -0.999 60.654 61.300 0.589 0.000 1.078 15 I CB 2.042 40.406 38.000 0.606 0.000 1.249 15 I HN 0.678 nan 8.210 nan 0.000 0.429 16 A N 6.528 129.456 122.820 0.181 0.000 2.279 16 A HA 0.445 4.765 4.320 0.000 0.000 0.306 16 A C -0.980 176.676 177.584 0.120 0.000 1.300 16 A CA -0.103 51.902 52.037 -0.052 0.000 0.925 16 A CB -0.047 18.394 19.000 -0.933 0.000 1.152 16 A HN 0.576 nan 8.150 nan 0.000 0.544 17 F N 4.341 124.400 119.950 0.181 0.000 2.313 17 F HA 0.528 5.055 4.527 0.000 0.000 0.369 17 F C -0.292 175.611 175.800 0.171 0.000 1.109 17 F CA -0.705 57.327 58.000 0.054 0.000 1.132 17 F CB 0.602 39.608 39.000 0.012 0.000 1.291 17 F HN 0.452 nan 8.300 nan 0.000 0.496 18 I N 6.518 127.008 120.570 -0.132 0.000 2.304 18 I HA 0.234 4.404 4.170 0.000 0.000 0.291 18 I C -0.671 175.356 176.117 -0.150 0.000 1.018 18 I CA -0.464 60.836 61.300 0.000 0.000 1.260 18 I CB 1.048 39.015 38.000 -0.055 0.000 1.390 18 I HN 0.539 nan 8.210 nan 0.000 0.475 19 Q N 5.855 125.683 119.800 0.047 0.000 2.353 19 Q HA 0.801 5.141 4.340 0.000 0.000 0.268 19 Q C -0.901 175.149 176.000 0.083 0.000 1.045 19 Q CA -1.008 54.834 55.803 0.065 0.000 0.811 19 Q CB 2.302 31.202 28.738 0.270 0.000 1.305 19 Q HN 0.654 nan 8.270 nan 0.000 0.447 20 A N 1.737 124.615 122.820 0.097 0.000 2.425 20 A HA 0.473 4.793 4.320 0.000 0.000 0.242 20 A C 1.197 178.833 177.584 0.087 0.000 1.077 20 A CA 0.372 52.474 52.037 0.109 0.000 0.781 20 A CB 0.376 19.497 19.000 0.202 0.000 1.020 20 A HN 1.044 nan 8.150 nan 0.000 0.494 21 R N 0.706 121.191 120.500 -0.025 0.000 2.161 21 R HA 0.027 4.367 4.340 0.000 0.000 0.213 21 R C 0.576 176.799 176.300 -0.129 0.000 1.055 21 R CA 0.858 56.878 56.100 -0.134 0.000 0.996 21 R CB -0.949 29.169 30.300 -0.303 0.000 0.901 21 R HN 0.830 nan 8.270 nan 0.000 0.456 22 W N 0.674 122.010 121.300 0.060 0.000 2.223 22 W HA 0.301 4.961 4.660 -0.000 0.000 0.334 22 W C 0.334 176.932 176.519 0.131 0.000 1.334 22 W CA 1.029 58.388 57.345 0.024 0.000 1.246 22 W CB 0.154 29.661 29.460 0.078 0.000 1.184 22 W HN 0.691 nan 8.180 nan 0.000 0.563 23 H N 0.742 120.066 119.070 0.423 0.000 2.770 23 H HA -0.247 4.309 4.556 -0.000 0.000 0.309 23 H C 1.175 176.591 175.328 0.146 0.000 1.206 23 H CA 0.316 56.537 56.048 0.287 0.000 1.147 23 H CB -1.401 28.581 29.762 0.366 0.000 1.422 23 H HN 0.569 nan 8.280 nan 0.000 0.420 24 A N 0.322 123.247 122.820 0.176 0.000 1.873 24 A HA -0.293 4.027 4.320 0.000 0.000 0.218 24 A C 2.410 180.052 177.584 0.098 0.000 1.193 24 A CA 1.943 54.047 52.037 0.111 0.000 0.629 24 A CB -0.371 18.664 19.000 0.059 0.000 0.826 24 A HN 0.718 nan 8.150 nan 0.000 0.447 25 D N -0.235 120.253 120.400 0.145 0.000 2.220 25 D HA -0.196 4.444 4.640 0.000 0.000 0.198 25 D C 1.754 178.113 176.300 0.098 0.000 1.001 25 D CA 1.839 55.955 54.000 0.194 0.000 0.875 25 D CB -0.073 40.937 40.800 0.348 0.000 0.921 25 D HN 0.565 nan 8.370 nan 0.000 0.454 26 I N -0.284 120.264 120.570 -0.037 0.000 2.594 26 I HA -0.180 3.990 4.170 0.000 0.000 0.237 26 I C 2.653 178.525 176.117 -0.409 0.000 1.071 26 I CA 0.156 61.221 61.300 -0.392 0.000 1.427 26 I CB -0.477 37.048 38.000 -0.792 0.000 1.218 26 I HN -0.158 nan 8.210 nan 0.000 0.444 27 V N 1.442 121.153 119.914 -0.339 0.000 2.277 27 V HA -0.389 3.731 4.120 0.000 0.000 0.255 27 V C 2.124 178.357 176.094 0.230 0.000 1.074 27 V CA 2.263 64.619 62.300 0.093 0.000 1.058 27 V CB -0.930 31.026 31.823 0.220 0.000 0.656 27 V HN 0.435 nan 8.190 nan 0.000 0.449 28 D N -0.310 120.153 120.400 0.105 0.000 2.177 28 D HA -0.229 4.411 4.640 0.000 0.000 0.189 28 D C 2.185 178.510 176.300 0.040 0.000 1.002 28 D CA 1.759 55.805 54.000 0.078 0.000 0.845 28 D CB -0.422 40.401 40.800 0.038 0.000 0.960 28 D HN 0.459 nan 8.370 nan 0.000 0.447 29 E N 0.101 120.268 120.200 -0.054 0.000 2.253 29 E HA -0.202 4.148 4.350 0.000 0.000 0.202 29 E C 1.768 178.381 176.600 0.022 0.000 1.014 29 E CA 1.325 57.653 56.400 -0.120 0.000 0.823 29 E CB -0.364 29.107 29.700 -0.381 0.000 0.736 29 E HN 0.318 nan 8.360 nan 0.000 0.478 30 A N -0.049 122.883 122.820 0.188 0.000 1.898 30 A HA -0.084 4.236 4.320 0.000 0.000 0.214 30 A C 2.181 179.847 177.584 0.136 0.000 1.183 30 A CA 1.392 53.550 52.037 0.203 0.000 0.622 30 A CB -0.381 18.805 19.000 0.310 0.000 0.824 30 A HN 0.204 nan 8.150 nan 0.000 0.444 31 R N 0.208 120.747 120.500 0.066 0.000 2.066 31 R HA -0.121 4.219 4.340 0.000 0.000 0.232 31 R C 2.000 178.158 176.300 -0.235 0.000 1.131 31 R CA 1.710 57.554 56.100 -0.427 0.000 0.955 31 R CB -0.282 29.772 30.300 -0.409 0.000 0.851 31 R HN 0.432 nan 8.270 nan 0.000 0.432 32 K N 0.420 120.758 120.400 -0.104 0.000 2.044 32 K HA -0.155 4.165 4.320 0.000 0.000 0.210 32 K C 2.199 178.766 176.600 -0.055 0.000 1.049 32 K CA 2.083 58.327 56.287 -0.073 0.000 0.927 32 K CB -0.212 32.260 32.500 -0.048 0.000 0.713 32 K HN 0.361 nan 8.250 nan 0.000 0.443 33 S N 0.547 116.229 115.700 -0.031 0.000 2.414 33 S HA -0.108 4.362 4.470 0.000 0.000 0.227 33 S C 1.907 176.493 174.600 -0.024 0.000 1.022 33 S CA 0.319 58.498 58.200 -0.034 0.000 0.958 33 S CB -0.514 62.665 63.200 -0.034 0.000 0.797 33 S HN 0.286 nan 8.310 nan 0.000 0.493 34 F N 2.931 122.796 119.950 -0.142 0.000 2.026 34 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 34 F C 2.331 178.058 175.800 -0.123 0.000 1.133 34 F CA 1.697 59.624 58.000 -0.122 0.000 1.188 34 F CB -0.779 38.135 39.000 -0.143 0.000 0.968 34 F HN 0.050 nan 8.300 nan 0.000 0.476 35 V N 0.712 120.607 119.914 -0.032 0.000 2.324 35 V HA -0.375 3.745 4.120 0.000 0.000 0.250 35 V C 2.685 178.696 176.094 -0.139 0.000 1.060 35 V CA 1.909 64.150 62.300 -0.100 0.000 1.042 35 V CB -1.636 30.147 31.823 -0.066 0.000 0.650 35 V HN 0.562 nan 8.190 nan 0.000 0.450 36 A N -0.722 122.032 122.820 -0.110 0.000 1.851 36 A HA -0.237 4.082 4.320 0.000 0.000 0.216 36 A C 2.257 179.774 177.584 -0.112 0.000 1.195 36 A CA 1.816 53.797 52.037 -0.093 0.000 0.622 36 A CB -0.596 18.363 19.000 -0.069 0.000 0.831 36 A HN 0.483 nan 8.150 nan 0.000 0.444 37 E N -0.056 120.060 120.200 -0.141 0.000 2.097 37 E HA -0.189 4.161 4.350 0.000 0.000 0.196 37 E C 2.074 178.589 176.600 -0.141 0.000 1.000 37 E CA 1.213 57.537 56.400 -0.127 0.000 0.804 37 E CB -0.424 29.163 29.700 -0.188 0.000 0.740 37 E HN 0.661 nan 8.360 nan 0.000 0.454 38 L N 0.053 121.121 121.223 -0.258 0.000 2.083 38 L HA -0.190 4.150 4.340 0.000 0.000 0.209 38 L C 2.559 179.335 176.870 -0.156 0.000 1.083 38 L CA 1.096 55.791 54.840 -0.242 0.000 0.752 38 L CB -0.511 41.331 42.059 -0.362 0.000 0.899 38 L HN 0.074 nan 8.230 nan 0.000 0.433 39 A N 0.132 122.872 122.820 -0.133 0.000 1.858 39 A HA -0.195 4.125 4.320 0.000 0.000 0.216 39 A C 2.548 180.088 177.584 -0.074 0.000 1.190 39 A CA 1.835 53.814 52.037 -0.096 0.000 0.617 39 A CB -0.792 18.161 19.000 -0.078 0.000 0.827 39 A HN 0.397 nan 8.150 nan 0.000 0.443 40 A N -0.617 122.165 122.820 -0.063 0.000 1.908 40 A HA -0.162 4.158 4.320 0.000 0.000 0.218 40 A C 2.106 179.668 177.584 -0.037 0.000 1.181 40 A CA 1.846 53.858 52.037 -0.041 0.000 0.627 40 A CB -0.347 18.636 19.000 -0.028 0.000 0.818 40 A HN 0.372 nan 8.150 nan 0.000 0.445 41 K N -0.633 119.744 120.400 -0.038 0.000 2.228 41 K HA -0.041 4.279 4.320 0.000 0.000 0.202 41 K C 1.353 177.926 176.600 -0.045 0.000 1.051 41 K CA 1.566 57.835 56.287 -0.030 0.000 0.960 41 K CB -0.212 32.285 32.500 -0.005 0.000 0.743 41 K HN 0.691 nan 8.250 nan 0.000 0.458 42 T N -3.255 111.256 114.554 -0.072 0.000 3.228 42 T HA 0.266 4.616 4.350 0.000 0.000 0.278 42 T C 1.040 175.692 174.700 -0.080 0.000 1.014 42 T CA 0.307 62.355 62.100 -0.086 0.000 0.904 42 T CB 0.421 69.199 68.868 -0.150 0.000 1.110 42 T HN 0.243 nan 8.240 nan 0.000 0.541 43 G N 1.161 109.924 108.800 -0.062 0.000 2.244 43 G HA2 0.030 3.990 3.960 0.000 0.000 0.274 43 G HA3 0.030 3.990 3.960 0.000 0.000 0.274 43 G C 1.044 175.907 174.900 -0.061 0.000 1.002 43 G CA 0.317 45.385 45.100 -0.053 0.000 0.740 43 G HN 1.971 nan 8.290 nan 0.000 0.516 44 G N -1.552 107.200 108.800 -0.079 0.000 2.248 44 G HA2 0.086 4.046 3.960 0.000 0.000 0.263 44 G HA3 0.086 4.046 3.960 0.000 0.000 0.263 44 G C 0.970 175.814 174.900 -0.093 0.000 1.082 44 G CA 1.311 46.361 45.100 -0.084 0.000 0.863 44 G HN 2.244 nan 8.290 nan 0.000 0.495 45 S N -2.448 113.177 115.700 -0.125 0.000 2.523 45 S HA 0.481 4.951 4.470 0.000 0.000 0.217 45 S C 0.570 175.036 174.600 -0.224 0.000 0.996 45 S CA 0.505 58.623 58.200 -0.137 0.000 0.921 45 S CB 1.089 64.218 63.200 -0.119 0.000 0.829 45 S HN 0.848 nan 8.310 nan 0.000 0.495 46 V N 2.933 122.677 119.914 -0.285 0.000 2.311 46 V HA 0.352 4.472 4.120 0.000 0.000 0.275 46 V C -0.146 175.832 176.094 -0.194 0.000 1.022 46 V CA -0.673 61.371 62.300 -0.427 0.000 0.830 46 V CB 0.896 32.343 31.823 -0.627 0.000 1.012 46 V HN 0.402 nan 8.190 nan 0.000 0.452 47 E N 3.074 123.211 120.200 -0.105 0.000 2.376 47 E HA 0.267 4.617 4.350 0.000 0.000 0.266 47 E C -0.794 175.869 176.600 0.106 0.000 1.009 47 E CA -0.052 56.352 56.400 0.008 0.000 0.902 47 E CB 1.432 31.155 29.700 0.038 0.000 0.972 47 E HN 0.444 nan 8.360 nan 0.000 0.439 48 V N 4.559 124.548 119.914 0.126 0.000 2.349 48 V HA 0.117 4.237 4.120 0.000 0.000 0.284 48 V C -0.338 175.880 176.094 0.207 0.000 1.014 48 V CA -0.594 61.846 62.300 0.233 0.000 0.826 48 V CB 1.297 33.256 31.823 0.226 0.000 1.009 48 V HN 0.629 nan 8.190 nan 0.000 0.431 49 E N 4.273 124.656 120.200 0.305 0.000 2.259 49 E HA 0.426 4.776 4.350 0.000 0.000 0.281 49 E C -0.928 175.731 176.600 0.097 0.000 1.027 49 E CA -0.707 55.794 56.400 0.168 0.000 0.838 49 E CB 1.913 31.826 29.700 0.355 0.000 1.066 49 E HN 0.371 nan 8.360 nan 0.000 0.401 50 I N 3.352 123.833 120.570 -0.149 0.000 2.385 50 I HA 0.255 4.425 4.170 0.000 0.000 0.294 50 I C -0.730 175.177 176.117 -0.350 0.000 0.988 50 I CA -0.364 60.919 61.300 -0.029 0.000 1.265 50 I CB 0.319 38.322 38.000 0.005 0.000 1.388 50 I HN 0.360 nan 8.210 nan 0.000 0.480 51 F N 4.011 124.055 119.950 0.157 0.000 2.539 51 F HA 0.415 4.942 4.527 0.000 0.000 0.318 51 F C -0.105 175.749 175.800 0.089 0.000 1.135 51 F CA -1.008 57.076 58.000 0.140 0.000 0.915 51 F CB 1.379 40.503 39.000 0.206 0.000 1.176 51 F HN 0.350 nan 8.300 nan 0.000 0.440 52 D N 2.922 123.429 120.400 0.177 0.000 2.198 52 D HA 0.445 5.085 4.640 0.000 0.000 0.245 52 D C -0.764 175.515 176.300 -0.034 0.000 1.079 52 D CA -0.194 53.846 54.000 0.067 0.000 0.854 52 D CB 3.055 43.871 40.800 0.027 0.000 1.148 52 D HN 0.258 nan 8.370 nan 0.000 0.456 53 V N 3.274 123.145 119.914 -0.072 0.000 2.914 53 V HA 0.197 4.317 4.120 0.000 0.000 0.314 53 V C -1.690 174.353 176.094 -0.084 0.000 1.084 53 V CA -2.054 60.153 62.300 -0.154 0.000 0.963 53 V CB 2.549 34.258 31.823 -0.190 0.000 1.025 53 V HN 0.272 nan 8.190 nan 0.000 0.432 54 P HA 0.070 nan 4.420 nan 0.000 0.211 54 P C 0.243 177.549 177.300 0.010 0.000 1.179 54 P CA 1.334 64.389 63.100 -0.073 0.000 0.910 54 P CB 0.074 31.766 31.700 -0.013 0.000 0.785 55 G N -3.265 105.632 108.800 0.162 0.000 2.680 55 G HA2 0.474 4.434 3.960 0.000 0.000 0.290 55 G HA3 0.474 4.434 3.960 0.000 0.000 0.290 55 G C 0.593 175.628 174.900 0.225 0.000 1.355 55 G CA 0.022 45.321 45.100 0.331 0.000 0.903 55 G HN 0.121 nan 8.290 nan 0.000 0.474 56 A N -0.540 122.422 122.820 0.236 0.000 1.958 56 A HA -0.167 4.153 4.320 0.000 0.000 0.221 56 A C 1.976 179.662 177.584 0.171 0.000 1.178 56 A CA 2.251 54.389 52.037 0.168 0.000 0.642 56 A CB -0.810 18.286 19.000 0.161 0.000 0.816 56 A HN 0.848 nan 8.150 nan 0.000 0.453 57 Y N 0.592 120.930 120.300 0.062 0.000 2.384 57 Y HA -0.147 4.403 4.550 0.000 0.000 0.289 57 Y C 1.895 177.809 175.900 0.023 0.000 1.152 57 Y CA 1.989 60.111 58.100 0.038 0.000 1.258 57 Y CB -0.131 38.353 38.460 0.040 0.000 0.979 57 Y HN 0.407 nan 8.280 nan 0.000 0.549 58 E N -0.487 119.757 120.200 0.073 0.000 2.435 58 E HA 0.008 4.358 4.350 0.000 0.000 0.195 58 E C 2.077 178.642 176.600 -0.059 0.000 1.029 58 E CA 0.452 56.835 56.400 -0.028 0.000 0.865 58 E CB -0.177 29.516 29.700 -0.012 0.000 0.833 58 E HN 0.514 nan 8.360 nan 0.000 0.510 59 I N 1.002 121.551 120.570 -0.036 0.000 2.142 59 I HA -0.181 3.989 4.170 0.000 0.000 0.240 59 I C -0.812 175.276 176.117 -0.049 0.000 1.078 59 I CA 0.987 62.265 61.300 -0.037 0.000 1.343 59 I CB -1.179 36.799 38.000 -0.036 0.000 1.046 59 I HN 0.092 nan 8.210 nan 0.000 0.405 60 P HA -0.239 nan 4.420 nan 0.000 0.215 60 P C 1.840 179.091 177.300 -0.082 0.000 1.163 60 P CA 1.417 64.462 63.100 -0.091 0.000 0.894 60 P CB -0.037 31.590 31.700 -0.122 0.000 0.791 61 L N -1.422 119.751 121.223 -0.084 0.000 2.042 61 L HA -0.197 4.143 4.340 0.000 0.000 0.210 61 L C 2.266 179.124 176.870 -0.020 0.000 1.076 61 L CA 2.086 56.893 54.840 -0.055 0.000 0.749 61 L CB -1.639 40.390 42.059 -0.050 0.000 0.893 61 L HN 0.000 nan 8.230 nan 0.000 0.432 62 H N -0.626 118.367 119.070 -0.127 0.000 2.387 62 H HA -0.019 4.537 4.556 0.000 0.000 0.299 62 H C 2.119 177.311 175.328 -0.227 0.000 1.090 62 H CA 1.460 57.412 56.048 -0.161 0.000 1.332 62 H CB -0.130 29.545 29.762 -0.145 0.000 1.386 62 H HN 0.487 nan 8.280 nan 0.000 0.516 63 A N 0.604 123.354 122.820 -0.116 0.000 1.877 63 A HA -0.205 4.115 4.320 0.000 0.000 0.216 63 A C 2.284 179.760 177.584 -0.181 0.000 1.186 63 A CA 1.846 53.769 52.037 -0.190 0.000 0.620 63 A CB -0.564 18.355 19.000 -0.136 0.000 0.822 63 A HN 0.460 nan 8.150 nan 0.000 0.443 64 K N -0.984 119.340 120.400 -0.126 0.000 2.009 64 K HA -0.166 4.154 4.320 0.000 0.000 0.210 64 K C 2.079 178.610 176.600 -0.114 0.000 1.049 64 K CA 2.075 58.301 56.287 -0.101 0.000 0.929 64 K CB -0.453 32.001 32.500 -0.076 0.000 0.714 64 K HN 0.430 nan 8.250 nan 0.000 0.440 65 T N 1.794 116.261 114.554 -0.146 0.000 2.674 65 T HA -0.126 4.224 4.350 0.000 0.000 0.265 65 T C 1.834 176.430 174.700 -0.173 0.000 1.039 65 T CA 1.545 63.555 62.100 -0.150 0.000 1.150 65 T CB -0.200 68.562 68.868 -0.177 0.000 0.864 65 T HN 0.145 nan 8.240 nan 0.000 0.427 66 L N 0.754 121.790 121.223 -0.313 0.000 1.970 66 L HA -0.157 4.183 4.340 0.000 0.000 0.212 66 L C 3.097 179.920 176.870 -0.078 0.000 1.071 66 L CA 1.469 56.124 54.840 -0.308 0.000 0.751 66 L CB -0.874 40.733 42.059 -0.753 0.000 0.889 66 L HN 0.252 nan 8.230 nan 0.000 0.432 67 A N 0.119 122.866 122.820 -0.121 0.000 1.896 67 A HA -0.324 3.996 4.320 0.000 0.000 0.220 67 A C 2.343 179.942 177.584 0.026 0.000 1.206 67 A CA 2.382 54.411 52.037 -0.012 0.000 0.647 67 A CB -0.791 18.177 19.000 -0.053 0.000 0.828 67 A HN 0.361 nan 8.150 nan 0.000 0.455 68 R N -0.945 119.547 120.500 -0.014 0.000 2.170 68 R HA -0.126 4.214 4.340 0.000 0.000 0.242 68 R C 2.343 178.652 176.300 0.015 0.000 1.145 68 R CA 1.745 57.842 56.100 -0.005 0.000 0.984 68 R CB -0.657 29.629 30.300 -0.023 0.000 0.869 68 R HN 0.818 nan 8.270 nan 0.000 0.455 69 T N -2.261 112.316 114.554 0.039 0.000 3.077 69 T HA -0.044 4.306 4.350 0.000 0.000 0.269 69 T C 1.314 176.032 174.700 0.030 0.000 1.146 69 T CA 0.823 62.951 62.100 0.046 0.000 1.091 69 T CB -0.253 68.669 68.868 0.091 0.000 0.892 69 T HN 0.426 nan 8.240 nan 0.000 0.533 70 G N 1.554 110.381 108.800 0.044 0.000 2.305 70 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 70 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 70 G C 0.740 175.613 174.900 -0.046 0.000 1.036 70 G CA 0.475 45.583 45.100 0.013 0.000 0.887 70 G HN 0.600 nan 8.290 nan 0.000 0.505 71 R N -1.713 118.711 120.500 -0.125 0.000 2.344 71 R HA 0.218 4.559 4.340 0.000 0.000 0.209 71 R C -0.131 175.801 176.300 -0.614 0.000 0.886 71 R CA 0.341 56.184 56.100 -0.428 0.000 1.040 71 R CB 0.628 30.509 30.300 -0.697 0.000 1.114 71 R HN 0.493 nan 8.270 nan 0.000 0.547 72 Y N -1.035 119.302 120.300 0.060 0.000 2.393 72 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 72 Y C 0.864 176.790 175.900 0.044 0.000 0.988 72 Y CA -0.864 57.291 58.100 0.092 0.000 1.078 72 Y CB 1.571 40.084 38.460 0.088 0.000 1.203 72 Y HN -0.149 nan 8.280 nan 0.000 0.453 73 A N 1.900 124.820 122.820 0.166 0.000 2.119 73 A HA 0.547 4.867 4.320 0.000 0.000 0.216 73 A C 0.813 178.376 177.584 -0.034 0.000 1.152 73 A CA 1.186 53.190 52.037 -0.055 0.000 0.708 73 A CB -0.233 18.511 19.000 -0.426 0.000 0.805 73 A HN 0.866 nan 8.150 nan 0.000 0.460 74 A N -1.450 121.433 122.820 0.105 0.000 2.586 74 A HA 0.666 4.986 4.320 0.000 0.000 0.291 74 A C -1.319 176.337 177.584 0.119 0.000 1.062 74 A CA -0.472 51.617 52.037 0.087 0.000 0.666 74 A CB 0.508 19.554 19.000 0.078 0.000 1.281 74 A HN 0.237 nan 8.150 nan 0.000 0.421 75 I N 0.381 120.968 120.570 0.029 0.000 2.730 75 I HA 0.566 4.736 4.170 0.000 0.000 0.298 75 I C -1.028 175.032 176.117 -0.095 0.000 1.089 75 I CA -1.129 60.136 61.300 -0.058 0.000 1.041 75 I CB 2.330 40.242 38.000 -0.147 0.000 1.235 75 I HN 0.361 nan 8.210 nan 0.000 0.423 76 V N 3.497 123.298 119.914 -0.190 0.000 2.444 76 V HA 0.567 4.687 4.120 0.000 0.000 0.294 76 V C 0.315 176.094 176.094 -0.525 0.000 1.022 76 V CA -0.540 61.541 62.300 -0.366 0.000 0.850 76 V CB 1.637 33.123 31.823 -0.563 0.000 0.992 76 V HN 0.903 nan 8.190 nan 0.000 0.426 77 G N 3.385 111.953 108.800 -0.387 0.000 2.377 77 G HA2 0.656 4.616 3.960 0.000 0.000 0.316 77 G HA3 0.656 4.616 3.960 0.000 0.000 0.316 77 G C -0.275 174.425 174.900 -0.333 0.000 1.115 77 G CA -0.157 44.748 45.100 -0.325 0.000 0.952 77 G HN 1.053 nan 8.290 nan 0.000 0.441 78 A N 1.604 124.188 122.820 -0.394 0.000 2.331 78 A HA 0.990 5.310 4.320 0.000 0.000 0.320 78 A C 0.026 177.645 177.584 0.058 0.000 1.138 78 A CA -0.124 51.803 52.037 -0.183 0.000 0.790 78 A CB 1.512 20.358 19.000 -0.255 0.000 1.206 78 A HN 2.129 nan 8.150 nan 0.000 0.470 79 A N 1.438 124.388 122.820 0.216 0.000 2.594 79 A HA 0.582 4.902 4.320 0.000 0.000 0.296 79 A C -1.460 176.396 177.584 0.454 0.000 1.056 79 A CA -0.397 51.821 52.037 0.301 0.000 0.693 79 A CB 0.434 19.555 19.000 0.202 0.000 1.278 79 A HN 1.396 nan 8.150 nan 0.000 0.408 80 F N 2.935 123.005 119.950 0.200 0.000 2.300 80 F HA 0.492 5.019 4.527 -0.000 0.000 0.364 80 F C -0.408 175.356 175.800 -0.060 0.000 1.090 80 F CA -0.589 57.440 58.000 0.048 0.000 1.200 80 F CB 0.688 39.532 39.000 -0.260 0.000 1.493 80 F HN 0.327 nan 8.300 nan 0.000 0.518 81 V N 7.444 127.314 119.914 -0.074 0.000 2.339 81 V HA 0.141 4.261 4.120 0.000 0.000 0.261 81 V C 0.236 176.135 176.094 -0.324 0.000 1.058 81 V CA -0.302 61.919 62.300 -0.133 0.000 0.897 81 V CB -0.038 31.791 31.823 0.008 0.000 1.052 81 V HN 0.561 nan 8.190 nan 0.000 0.480 82 I N 1.245 121.478 120.570 -0.562 0.000 2.982 82 I HA 0.623 4.793 4.170 0.000 0.000 0.312 82 I C 0.061 175.724 176.117 -0.756 0.000 1.041 82 I CA -0.866 60.010 61.300 -0.706 0.000 1.053 82 I CB 0.964 38.347 38.000 -1.029 0.000 1.248 82 I HN 0.333 nan 8.210 nan 0.000 0.471 83 D N 2.362 122.089 120.400 -1.123 0.000 2.342 83 D HA 0.164 4.804 4.640 0.000 0.000 0.260 83 D C 1.322 177.289 176.300 -0.554 0.000 1.278 83 D CA 0.372 53.611 54.000 -1.269 0.000 0.910 83 D CB 1.291 41.506 40.800 -0.974 0.000 1.079 83 D HN 0.856 nan 8.370 nan 0.000 0.496 84 G N 2.877 111.454 108.800 -0.372 0.000 2.479 84 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 84 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 84 G C 1.202 175.983 174.900 -0.198 0.000 1.115 84 G CA 0.804 45.769 45.100 -0.226 0.000 0.757 84 G HN 0.940 nan 8.290 nan 0.000 0.560 85 G N -0.730 107.947 108.800 -0.206 0.000 2.299 85 G HA2 -0.317 3.643 3.960 0.000 0.000 0.237 85 G HA3 -0.317 3.643 3.960 0.000 0.000 0.237 85 G C 1.109 175.896 174.900 -0.188 0.000 1.027 85 G CA 0.725 45.725 45.100 -0.166 0.000 0.619 85 G HN 0.379 nan 8.290 nan 0.000 0.513 86 I N -0.040 120.374 120.570 -0.260 0.000 2.726 86 I HA 0.374 4.544 4.170 0.000 0.000 0.243 86 I C 1.160 176.956 176.117 -0.535 0.000 1.082 86 I CA 0.415 61.437 61.300 -0.463 0.000 1.447 86 I CB -0.333 37.260 38.000 -0.677 0.000 1.250 86 I HN 0.265 nan 8.210 nan 0.000 0.453 87 Y N -0.053 120.214 120.300 -0.056 0.000 2.534 87 Y HA 0.537 5.087 4.550 0.000 0.000 0.329 87 Y C 0.425 176.333 175.900 0.014 0.000 1.154 87 Y CA -1.056 57.033 58.100 -0.019 0.000 1.192 87 Y CB 0.572 39.014 38.460 -0.030 0.000 1.275 87 Y HN -0.192 nan 8.280 nan 0.000 0.491 88 R N 2.395 123.054 120.500 0.265 0.000 2.242 88 R HA 0.041 4.381 4.340 0.000 0.000 0.334 88 R C 0.704 177.153 176.300 0.247 0.000 1.071 88 R CA -0.221 56.018 56.100 0.232 0.000 0.922 88 R CB 0.221 30.645 30.300 0.207 0.000 1.023 88 R HN 0.820 nan 8.270 nan 0.000 0.458 89 H N 3.335 122.382 119.070 -0.038 0.000 2.284 89 H HA -0.133 4.423 4.556 0.000 0.000 0.304 89 H C 1.031 176.314 175.328 -0.074 0.000 1.069 89 H CA 1.560 57.571 56.048 -0.061 0.000 1.327 89 H CB -0.560 29.127 29.762 -0.126 0.000 1.387 89 H HN 0.640 nan 8.280 nan 0.000 0.498 90 D N 1.036 120.955 120.400 -0.802 0.000 2.286 90 D HA -0.285 4.355 4.640 0.000 0.000 0.195 90 D C 2.072 178.175 176.300 -0.329 0.000 1.012 90 D CA 1.340 54.956 54.000 -0.639 0.000 0.901 90 D CB -1.349 39.035 40.800 -0.694 0.000 0.903 90 D HN 0.460 nan 8.370 nan 0.000 0.451 91 F N 0.639 120.504 119.950 -0.142 0.000 2.031 91 F HA -0.190 4.337 4.527 0.000 0.000 0.295 91 F C 2.869 178.633 175.800 -0.061 0.000 1.133 91 F CA 1.302 59.251 58.000 -0.086 0.000 1.188 91 F CB -0.446 38.506 39.000 -0.080 0.000 0.974 91 F HN -0.120 nan 8.300 nan 0.000 0.473 92 V N 0.192 120.185 119.914 0.131 0.000 2.287 92 V HA -0.354 3.766 4.120 0.000 0.000 0.248 92 V C 2.528 178.686 176.094 0.107 0.000 1.053 92 V CA 1.712 64.060 62.300 0.081 0.000 1.027 92 V CB -1.540 30.279 31.823 -0.008 0.000 0.646 92 V HN 0.422 nan 8.190 nan 0.000 0.447 93 A N 0.162 122.991 122.820 0.015 0.000 1.869 93 A HA -0.332 3.988 4.320 0.000 0.000 0.218 93 A C 2.412 179.995 177.584 -0.002 0.000 1.203 93 A CA 3.112 55.136 52.037 -0.022 0.000 0.638 93 A CB -1.377 17.537 19.000 -0.144 0.000 0.831 93 A HN 0.509 nan 8.150 nan 0.000 0.450 94 T N 0.214 114.755 114.554 -0.022 0.000 2.652 94 T HA -0.086 4.264 4.350 0.000 0.000 0.267 94 T C 2.231 176.961 174.700 0.050 0.000 1.039 94 T CA 2.126 64.226 62.100 0.000 0.000 1.153 94 T CB -0.695 68.171 68.868 -0.004 0.000 0.863 94 T HN 0.708 nan 8.240 nan 0.000 0.428 95 A N 0.782 123.668 122.820 0.111 0.000 1.927 95 A HA -0.128 4.192 4.320 0.000 0.000 0.220 95 A C 2.583 180.218 177.584 0.085 0.000 1.185 95 A CA 1.890 54.012 52.037 0.142 0.000 0.639 95 A CB -1.071 18.119 19.000 0.316 0.000 0.820 95 A HN 0.386 nan 8.150 nan 0.000 0.451 96 V N -0.217 119.756 119.914 0.099 0.000 2.273 96 V HA -0.194 3.926 4.120 0.000 0.000 0.242 96 V C 2.392 178.491 176.094 0.009 0.000 1.035 96 V CA 1.782 64.110 62.300 0.047 0.000 1.013 96 V CB -0.658 31.213 31.823 0.081 0.000 0.652 96 V HN 0.565 nan 8.190 nan 0.000 0.452 97 I N 0.575 121.151 120.570 0.010 0.000 2.264 97 I HA -0.283 3.887 4.170 0.000 0.000 0.248 97 I C 2.243 178.353 176.117 -0.012 0.000 1.111 97 I CA 1.871 63.166 61.300 -0.008 0.000 1.382 97 I CB -0.532 37.460 38.000 -0.013 0.000 1.060 97 I HN 0.443 nan 8.210 nan 0.000 0.418 98 N N 0.379 119.076 118.700 -0.004 0.000 2.062 98 N HA -0.124 4.616 4.740 0.000 0.000 0.191 98 N C 2.039 177.540 175.510 -0.016 0.000 1.042 98 N CA 1.076 54.122 53.050 -0.006 0.000 0.845 98 N CB -0.364 38.126 38.487 0.005 0.000 1.024 98 N HN 0.370 nan 8.380 nan 0.000 0.424 99 G N 1.955 110.742 108.800 -0.021 0.000 2.681 99 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 99 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 99 G C 1.449 176.321 174.900 -0.045 0.000 1.210 99 G CA 1.260 46.334 45.100 -0.042 0.000 0.783 99 G HN 0.184 nan 8.290 nan 0.000 0.609 100 M N -0.706 118.866 119.600 -0.046 0.000 2.088 100 M HA -0.173 4.307 4.480 0.000 0.000 0.256 100 M C 2.611 178.886 176.300 -0.041 0.000 1.071 100 M CA 2.227 57.496 55.300 -0.051 0.000 1.097 100 M CB -0.460 32.107 32.600 -0.054 0.000 1.315 100 M HN 0.357 nan 8.290 nan 0.000 0.406 101 M N 0.767 120.348 119.600 -0.031 0.000 2.088 101 M HA -0.273 4.207 4.480 0.000 0.000 0.256 101 M C 2.138 178.423 176.300 -0.025 0.000 1.071 101 M CA 2.064 57.349 55.300 -0.024 0.000 1.097 101 M CB -0.855 31.734 32.600 -0.018 0.000 1.315 101 M HN 0.321 nan 8.290 nan 0.000 0.406 102 Q N -0.781 119.004 119.800 -0.026 0.000 2.030 102 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 102 Q C 1.884 177.865 176.000 -0.030 0.000 0.986 102 Q CA 2.736 58.523 55.803 -0.026 0.000 0.843 102 Q CB -0.314 28.408 28.738 -0.027 0.000 0.904 102 Q HN 0.455 nan 8.270 nan 0.000 0.420 103 V N 1.897 121.788 119.914 -0.039 0.000 2.332 103 V HA -0.334 3.786 4.120 0.000 0.000 0.248 103 V C 2.509 178.580 176.094 -0.039 0.000 1.055 103 V CA 2.386 64.660 62.300 -0.044 0.000 1.038 103 V CB -0.936 30.851 31.823 -0.058 0.000 0.651 103 V HN 0.622 nan 8.190 nan 0.000 0.450 104 Q N -0.307 119.470 119.800 -0.037 0.000 2.224 104 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 104 Q C 2.096 178.082 176.000 -0.024 0.000 0.970 104 Q CA 1.608 57.392 55.803 -0.031 0.000 0.865 104 Q CB -0.357 28.363 28.738 -0.030 0.000 0.922 104 Q HN 0.556 nan 8.270 nan 0.000 0.445 105 L N 0.636 121.846 121.223 -0.022 0.000 2.068 105 L HA -0.086 4.254 4.340 0.000 0.000 0.204 105 L C 2.621 179.480 176.870 -0.018 0.000 1.076 105 L CA 1.455 56.285 54.840 -0.018 0.000 0.753 105 L CB -0.419 41.630 42.059 -0.016 0.000 0.910 105 L HN 0.296 nan 8.230 nan 0.000 0.439 106 E N 0.181 120.369 120.200 -0.021 0.000 2.070 106 E HA -0.259 4.091 4.350 0.000 0.000 0.197 106 E C 2.012 178.600 176.600 -0.020 0.000 1.004 106 E CA 2.329 58.717 56.400 -0.020 0.000 0.805 106 E CB 0.090 29.775 29.700 -0.025 0.000 0.744 106 E HN 0.546 nan 8.360 nan 0.000 0.451 107 T N -2.907 111.633 114.554 -0.022 0.000 3.054 107 T HA 0.046 4.396 4.350 0.000 0.000 0.259 107 T C 0.812 175.503 174.700 -0.015 0.000 1.092 107 T CA 0.740 62.828 62.100 -0.019 0.000 1.121 107 T CB 0.253 69.107 68.868 -0.024 0.000 0.912 107 T HN 0.170 nan 8.240 nan 0.000 0.489 108 E N -0.608 119.583 120.200 -0.016 0.000 4.153 108 E HA -0.131 4.219 4.350 0.000 0.000 0.376 108 E C -0.186 176.405 176.600 -0.015 0.000 0.598 108 E CA 0.715 57.106 56.400 -0.015 0.000 1.343 108 E CB -2.018 27.674 29.700 -0.013 0.000 1.793 108 E HN 0.532 nan 8.360 nan 0.000 0.392 109 V N 2.918 122.824 119.914 -0.013 0.000 2.488 109 V HA 0.208 4.328 4.120 0.000 0.000 0.277 109 V C -2.068 174.017 176.094 -0.015 0.000 1.046 109 V CA -1.038 61.258 62.300 -0.008 0.000 0.986 109 V CB 0.816 32.643 31.823 0.006 0.000 0.989 109 V HN -0.061 nan 8.190 nan 0.000 0.475 110 P HA 0.211 nan 4.420 nan 0.000 0.271 110 P C -0.818 176.473 177.300 -0.016 0.000 1.216 110 P CA -0.072 63.020 63.100 -0.014 0.000 0.771 110 P CB 0.658 32.352 31.700 -0.010 0.000 0.864 111 V N 5.085 124.983 119.914 -0.027 0.000 2.325 111 V HA 0.212 4.332 4.120 0.000 0.000 0.280 111 V C 0.098 176.166 176.094 -0.043 0.000 1.016 111 V CA -0.618 61.654 62.300 -0.047 0.000 0.818 111 V CB 0.789 32.573 31.823 -0.065 0.000 1.019 111 V HN 0.354 nan 8.190 nan 0.000 0.434 112 L N 3.395 124.595 121.223 -0.039 0.000 2.397 112 L HA 0.434 4.774 4.340 0.000 0.000 0.271 112 L C 0.748 177.570 176.870 -0.080 0.000 1.148 112 L CA 0.722 55.543 54.840 -0.031 0.000 0.825 112 L CB 1.388 43.457 42.059 0.016 0.000 1.117 112 L HN 0.654 nan 8.230 nan 0.000 0.456 113 S N 2.032 117.695 115.700 -0.061 0.000 2.429 113 S HA 0.555 5.025 4.470 0.000 0.000 0.302 113 S C -0.113 174.436 174.600 -0.086 0.000 1.115 113 S CA -0.609 57.544 58.200 -0.078 0.000 1.095 113 S CB 0.793 63.964 63.200 -0.048 0.000 0.987 113 S HN 0.351 nan 8.310 nan 0.000 0.474 114 V N 5.871 125.712 119.914 -0.123 0.000 2.838 114 V HA 0.264 4.384 4.120 0.000 0.000 0.363 114 V C -0.453 175.603 176.094 -0.063 0.000 1.324 114 V CA -0.342 61.875 62.300 -0.138 0.000 1.220 114 V CB 0.891 32.607 31.823 -0.178 0.000 1.328 114 V HN 0.719 nan 8.190 nan 0.000 0.595 115 V N 3.692 123.596 119.914 -0.015 0.000 2.247 115 V HA 0.360 4.480 4.120 0.000 0.000 0.262 115 V C -0.195 175.950 176.094 0.085 0.000 1.096 115 V CA -0.270 62.069 62.300 0.066 0.000 0.895 115 V CB 1.049 32.890 31.823 0.030 0.000 1.141 115 V HN 0.252 nan 8.190 nan 0.000 0.478 116 L N 4.014 125.354 121.223 0.194 0.000 2.312 116 L HA 0.541 4.881 4.340 0.000 0.000 0.281 116 L C 0.633 177.592 176.870 0.148 0.000 1.070 116 L CA 0.315 55.274 54.840 0.198 0.000 0.805 116 L CB 1.305 43.549 42.059 0.308 0.000 1.174 116 L HN 0.432 nan 8.230 nan 0.000 0.434 117 T N 4.168 118.729 114.554 0.012 0.000 3.060 117 T HA 0.349 4.699 4.350 0.000 0.000 0.367 117 T C -2.206 172.399 174.700 -0.158 0.000 1.229 117 T CA -0.955 61.080 62.100 -0.109 0.000 1.104 117 T CB 1.069 69.892 68.868 -0.075 0.000 1.083 117 T HN 0.408 nan 8.240 nan 0.000 0.524 118 P HA 0.114 nan 4.420 nan 0.000 0.268 118 P C 0.668 177.858 177.300 -0.184 0.000 1.208 118 P CA -0.208 62.812 63.100 -0.133 0.000 0.777 118 P CB 1.062 32.585 31.700 -0.295 0.000 0.875 119 H N 0.649 119.762 119.070 0.071 0.000 2.326 119 H HA -0.048 4.508 4.556 0.000 0.000 0.301 119 H C 0.617 175.827 175.328 -0.196 0.000 1.081 119 H CA 1.629 57.699 56.048 0.037 0.000 1.334 119 H CB 0.021 29.935 29.762 0.254 0.000 1.385 119 H HN 0.592 nan 8.280 nan 0.000 0.504 120 H N -1.524 117.588 119.070 0.069 0.000 3.218 120 H HA 0.420 4.976 4.556 0.000 0.000 0.303 120 H C -0.003 175.114 175.328 -0.352 0.000 1.605 120 H CA -0.108 55.907 56.048 -0.056 0.000 1.298 120 H CB 1.544 31.364 29.762 0.096 0.000 1.856 120 H HN 0.286 nan 8.280 nan 0.000 0.656 121 S N -2.601 113.262 115.700 0.272 0.000 3.618 121 S HA -0.044 4.426 4.470 0.000 0.000 0.741 121 S C 1.051 175.777 174.600 0.210 0.000 0.965 121 S CA 0.362 58.661 58.200 0.165 0.000 1.137 121 S CB -1.253 61.993 63.200 0.076 0.000 0.686 121 S HN 1.064 nan 8.310 nan 0.000 0.388 122 K N 1.886 122.370 120.400 0.139 0.000 1.977 122 K HA -0.192 4.128 4.320 0.000 0.000 0.218 122 K C 2.233 178.962 176.600 0.215 0.000 1.051 122 K CA 2.801 59.185 56.287 0.162 0.000 0.953 122 K CB -2.161 30.396 32.500 0.095 0.000 0.727 122 K HN 1.071 nan 8.250 nan 0.000 0.445 123 E N 0.134 120.421 120.200 0.145 0.000 2.095 123 E HA -0.341 4.009 4.350 0.000 0.000 0.212 123 E C 2.032 178.816 176.600 0.307 0.000 1.044 123 E CA 2.031 58.523 56.400 0.153 0.000 0.857 123 E CB -0.908 28.813 29.700 0.034 0.000 0.764 123 E HN 0.846 nan 8.360 nan 0.000 0.462 124 H N -0.254 118.980 119.070 0.274 0.000 2.253 124 H HA -0.176 4.380 4.556 0.000 0.000 0.296 124 H C 2.479 178.143 175.328 0.559 0.000 1.074 124 H CA 1.628 57.931 56.048 0.426 0.000 1.263 124 H CB -0.221 29.752 29.762 0.351 0.000 1.363 124 H HN 0.325 nan 8.280 nan 0.000 0.489 125 H N 0.836 120.201 119.070 0.491 0.000 2.267 125 H HA -0.181 4.375 4.556 -0.000 0.000 0.291 125 H C 1.777 177.303 175.328 0.330 0.000 1.094 125 H CA 2.303 58.570 56.048 0.365 0.000 1.227 125 H CB -0.372 29.531 29.762 0.236 0.000 1.351 125 H HN 0.389 nan 8.280 nan 0.000 0.483 126 D N -0.569 119.955 120.400 0.207 0.000 2.182 126 D HA -0.176 4.464 4.640 0.000 0.000 0.201 126 D C 2.117 178.490 176.300 0.122 0.000 0.986 126 D CA 1.096 55.142 54.000 0.078 0.000 0.847 126 D CB -0.625 40.241 40.800 0.109 0.000 0.942 126 D HN 0.388 nan 8.370 nan 0.000 0.467 127 F N 0.745 120.757 119.950 0.103 0.000 2.075 127 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 127 F C 1.944 177.669 175.800 -0.125 0.000 1.113 127 F CA 1.367 59.360 58.000 -0.011 0.000 1.218 127 F CB -0.389 38.585 39.000 -0.043 0.000 0.984 127 F HN -0.180 nan 8.300 nan 0.000 0.472 128 F N -0.918 119.080 119.950 0.079 0.000 2.456 128 F HA -0.085 4.442 4.527 0.000 0.000 0.298 128 F C 2.665 178.334 175.800 -0.220 0.000 1.104 128 F CA 1.218 59.157 58.000 -0.102 0.000 1.435 128 F CB -1.028 37.844 39.000 -0.215 0.000 1.078 128 F HN 0.172 nan 8.300 nan 0.000 0.546 129 H N 0.458 119.405 119.070 -0.204 0.000 2.387 129 H HA -0.085 4.471 4.556 0.000 0.000 0.299 129 H C 2.088 177.341 175.328 -0.125 0.000 1.090 129 H CA 1.566 57.471 56.048 -0.238 0.000 1.332 129 H CB 0.031 29.610 29.762 -0.306 0.000 1.386 129 H HN 0.247 nan 8.280 nan 0.000 0.516 130 A N 0.564 123.377 122.820 -0.011 0.000 1.874 130 A HA -0.145 4.175 4.320 0.000 0.000 0.214 130 A C 2.371 179.844 177.584 -0.186 0.000 1.189 130 A CA 1.164 53.146 52.037 -0.090 0.000 0.615 130 A CB -0.824 18.086 19.000 -0.150 0.000 0.830 130 A HN 0.502 nan 8.150 nan 0.000 0.443 131 H N -1.691 117.167 119.070 -0.353 0.000 2.389 131 H HA -0.063 4.493 4.556 0.000 0.000 0.299 131 H C 1.645 176.930 175.328 -0.072 0.000 1.081 131 H CA 1.365 57.234 56.048 -0.297 0.000 1.345 131 H CB -0.249 29.212 29.762 -0.501 0.000 1.393 131 H HN 0.449 nan 8.280 nan 0.000 0.520 132 F N 1.408 121.324 119.950 -0.057 0.000 2.333 132 F HA -0.121 4.406 4.527 0.000 0.000 0.300 132 F C 2.601 178.365 175.800 -0.060 0.000 1.083 132 F CA 1.101 59.074 58.000 -0.045 0.000 1.395 132 F CB -0.107 38.816 39.000 -0.129 0.000 1.056 132 F HN 0.109 nan 8.300 nan 0.000 0.529 133 K N -0.078 120.332 120.400 0.017 0.000 2.057 133 K HA -0.114 4.206 4.320 0.000 0.000 0.206 133 K C 2.046 178.606 176.600 -0.068 0.000 1.050 133 K CA 1.327 57.588 56.287 -0.045 0.000 0.935 133 K CB -0.198 32.252 32.500 -0.084 0.000 0.715 133 K HN 0.069 nan 8.250 nan 0.000 0.439 134 V N 2.192 122.039 119.914 -0.111 0.000 2.261 134 V HA -0.263 3.857 4.120 0.000 0.000 0.246 134 V C 2.232 178.281 176.094 -0.076 0.000 1.047 134 V CA 1.749 63.966 62.300 -0.137 0.000 1.015 134 V CB -0.426 31.222 31.823 -0.292 0.000 0.642 134 V HN 0.313 nan 8.190 nan 0.000 0.446 135 K N 0.501 120.878 120.400 -0.038 0.000 2.152 135 K HA -0.144 4.176 4.320 0.000 0.000 0.206 135 K C 2.212 178.774 176.600 -0.063 0.000 1.048 135 K CA 1.599 57.844 56.287 -0.070 0.000 0.933 135 K CB -0.865 31.493 32.500 -0.237 0.000 0.721 135 K HN 0.579 nan 8.250 nan 0.000 0.447 136 G N 1.065 109.844 108.800 -0.035 0.000 2.408 136 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 136 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 136 G C 1.704 176.679 174.900 0.124 0.000 1.150 136 G CA 0.503 45.661 45.100 0.097 0.000 0.776 136 G HN 0.095 nan 8.290 nan 0.000 0.542 137 V N 0.859 120.743 119.914 -0.050 0.000 2.270 137 V HA -0.177 3.943 4.120 0.000 0.000 0.245 137 V C 2.680 178.557 176.094 -0.362 0.000 1.043 137 V CA 2.279 64.428 62.300 -0.252 0.000 1.014 137 V CB -0.616 31.033 31.823 -0.289 0.000 0.645 137 V HN 0.463 nan 8.190 nan 0.000 0.447 138 E N 0.431 120.531 120.200 -0.165 0.000 2.085 138 E HA -0.237 4.113 4.350 0.000 0.000 0.194 138 E C 2.314 178.955 176.600 0.068 0.000 0.994 138 E CA 1.391 57.770 56.400 -0.036 0.000 0.801 138 E CB -0.423 29.293 29.700 0.026 0.000 0.743 138 E HN 0.602 nan 8.360 nan 0.000 0.453 139 A N 1.683 124.579 122.820 0.127 0.000 1.873 139 A HA -0.234 4.086 4.320 0.000 0.000 0.218 139 A C 2.451 180.309 177.584 0.458 0.000 1.193 139 A CA 2.086 54.289 52.037 0.277 0.000 0.629 139 A CB -0.985 18.198 19.000 0.305 0.000 0.826 139 A HN 0.320 nan 8.150 nan 0.000 0.447 140 A N -0.664 122.369 122.820 0.356 0.000 1.873 140 A HA -0.254 4.066 4.320 0.000 0.000 0.218 140 A C 1.903 179.552 177.584 0.108 0.000 1.193 140 A CA 1.805 53.786 52.037 -0.094 0.000 0.629 140 A CB -1.253 17.489 19.000 -0.429 0.000 0.826 140 A HN 0.788 nan 8.150 nan 0.000 0.447 141 H N -1.190 117.908 119.070 0.046 0.000 2.543 141 H HA 0.112 4.668 4.556 0.000 0.000 0.286 141 H C 2.160 177.532 175.328 0.073 0.000 1.037 141 H CA 0.290 56.363 56.048 0.042 0.000 1.250 141 H CB 0.075 29.855 29.762 0.030 0.000 1.373 141 H HN 0.593 nan 8.280 nan 0.000 0.580 142 A N 0.650 123.605 122.820 0.225 0.000 1.997 142 A HA 0.236 4.556 4.320 0.000 0.000 0.212 142 A C 2.406 180.092 177.584 0.170 0.000 1.178 142 A CA 0.643 52.781 52.037 0.168 0.000 0.698 142 A CB -0.270 18.816 19.000 0.144 0.000 0.842 142 A HN 0.374 nan 8.150 nan 0.000 0.458 143 A N 0.515 123.481 122.820 0.244 0.000 1.835 143 A HA -0.038 4.282 4.320 0.000 0.000 0.215 143 A C 2.102 179.809 177.584 0.205 0.000 1.199 143 A CA 1.500 53.696 52.037 0.265 0.000 0.615 143 A CB -0.873 18.401 19.000 0.457 0.000 0.838 143 A HN 0.427 nan 8.150 nan 0.000 0.444 144 L N -0.817 120.545 121.223 0.232 0.000 2.013 144 L HA -0.295 4.045 4.340 0.000 0.000 0.212 144 L C 2.970 179.916 176.870 0.126 0.000 1.073 144 L CA 1.806 56.785 54.840 0.231 0.000 0.753 144 L CB -0.707 41.463 42.059 0.186 0.000 0.890 144 L HN 0.490 nan 8.230 nan 0.000 0.432 145 Q N 0.043 119.907 119.800 0.108 0.000 2.029 145 Q HA -0.282 4.058 4.340 0.000 0.000 0.209 145 Q C 2.290 178.316 176.000 0.043 0.000 0.999 145 Q CA 2.330 58.174 55.803 0.068 0.000 0.857 145 Q CB -0.430 28.353 28.738 0.075 0.000 0.926 145 Q HN 0.422 nan 8.270 nan 0.000 0.415 146 I N 0.063 120.660 120.570 0.045 0.000 2.202 146 I HA -0.218 3.952 4.170 0.000 0.000 0.242 146 I C 2.255 178.354 176.117 -0.029 0.000 1.091 146 I CA 0.944 62.252 61.300 0.013 0.000 1.368 146 I CB -0.490 37.523 38.000 0.021 0.000 1.058 146 I HN -0.016 nan 8.210 nan 0.000 0.410 147 V N 0.016 119.890 119.914 -0.068 0.000 2.252 147 V HA -0.344 3.776 4.120 0.000 0.000 0.249 147 V C 2.664 178.676 176.094 -0.138 0.000 1.056 147 V CA 2.175 64.355 62.300 -0.200 0.000 1.022 147 V CB -1.462 30.057 31.823 -0.506 0.000 0.641 147 V HN 0.621 nan 8.190 nan 0.000 0.445 148 S N -0.127 115.538 115.700 -0.059 0.000 2.398 148 S HA -0.333 4.137 4.470 0.000 0.000 0.220 148 S C 2.091 176.680 174.600 -0.018 0.000 1.038 148 S CA 2.222 60.414 58.200 -0.013 0.000 1.080 148 S CB -0.517 62.700 63.200 0.027 0.000 1.039 148 S HN 0.650 nan 8.310 nan 0.000 0.419 149 E N 1.286 121.481 120.200 -0.008 0.000 2.164 149 E HA -0.235 4.115 4.350 0.000 0.000 0.206 149 E C 2.154 178.744 176.600 -0.016 0.000 1.032 149 E CA 1.884 58.280 56.400 -0.007 0.000 0.832 149 E CB -0.386 29.313 29.700 -0.001 0.000 0.742 149 E HN 0.606 nan 8.360 nan 0.000 0.460 150 R N -0.106 120.376 120.500 -0.030 0.000 2.082 150 R HA -0.132 4.208 4.340 0.000 0.000 0.228 150 R C 2.713 178.994 176.300 -0.031 0.000 1.140 150 R CA 1.816 57.896 56.100 -0.034 0.000 0.920 150 R CB -1.141 29.128 30.300 -0.052 0.000 0.828 150 R HN 0.403 nan 8.270 nan 0.000 0.430 151 S N 1.356 117.030 115.700 -0.042 0.000 2.381 151 S HA -0.308 4.162 4.470 0.000 0.000 0.230 151 S C 2.089 176.680 174.600 -0.016 0.000 1.052 151 S CA 1.713 59.895 58.200 -0.030 0.000 1.068 151 S CB -0.639 62.542 63.200 -0.031 0.000 0.918 151 S HN 0.345 nan 8.310 nan 0.000 0.448 152 R N 0.998 121.491 120.500 -0.012 0.000 2.153 152 R HA -0.139 4.201 4.340 0.000 0.000 0.252 152 R C 2.297 178.594 176.300 -0.006 0.000 1.158 152 R CA 2.120 58.217 56.100 -0.005 0.000 0.975 152 R CB -0.527 29.772 30.300 -0.003 0.000 0.871 152 R HN 0.628 nan 8.270 nan 0.000 0.450 153 I N 0.050 120.615 120.570 -0.009 0.000 2.286 153 I HA -0.151 4.019 4.170 0.000 0.000 0.245 153 I C 2.317 178.429 176.117 -0.008 0.000 1.104 153 I CA 0.970 62.266 61.300 -0.008 0.000 1.397 153 I CB -0.352 37.642 38.000 -0.009 0.000 1.072 153 I HN 0.228 nan 8.210 nan 0.000 0.417 154 A N 0.904 123.717 122.820 -0.011 0.000 2.225 154 A HA 0.211 4.531 4.320 0.000 0.000 0.215 154 A C 1.275 178.855 177.584 -0.006 0.000 1.164 154 A CA 1.098 53.130 52.037 -0.010 0.000 0.710 154 A CB -0.604 18.388 19.000 -0.014 0.000 0.780 154 A HN 0.382 nan 8.150 nan 0.000 0.473 155 A N 0.000 122.817 122.820 -0.005 0.000 2.254 155 A HA 0.000 4.320 4.320 0.000 0.000 0.244 155 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 155 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486