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 1hcj_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGITH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.585 176.600 -0.025 0.000 0.988 3 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 3 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 4 G N 1.992 110.786 108.800 -0.011 0.000 2.450 4 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 4 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 4 G C 1.260 176.249 174.900 0.148 0.000 1.130 4 G CA 1.422 46.548 45.100 0.044 0.000 0.760 4 G HN 0.429 nan 8.290 nan 0.000 0.557 5 E N 0.181 120.437 120.200 0.093 0.000 2.114 5 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 5 E C 2.574 179.274 176.600 0.167 0.000 1.008 5 E CA 1.427 57.902 56.400 0.125 0.000 0.810 5 E CB -0.022 29.688 29.700 0.016 0.000 0.739 5 E HN 0.445 nan 8.360 nan 0.000 0.456 6 E N 0.031 120.270 120.200 0.065 0.000 2.160 6 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 6 E C 2.040 178.625 176.600 -0.025 0.000 0.991 6 E CA 1.102 57.512 56.400 0.015 0.000 0.810 6 E CB -0.387 29.297 29.700 -0.027 0.000 0.742 6 E HN 0.439 nan 8.360 nan 0.000 0.466 7 L N -1.218 119.949 121.223 -0.093 0.000 2.549 7 L HA 0.068 4.408 4.340 -0.000 0.000 0.229 7 L C 1.229 177.863 176.870 -0.392 0.000 1.158 7 L CA 0.780 55.419 54.840 -0.336 0.000 0.842 7 L CB -0.140 41.531 42.059 -0.647 0.000 0.952 7 L HN 0.223 nan 8.230 nan 0.000 0.452 8 F N -1.421 118.549 119.950 0.032 0.000 2.668 8 F HA 0.067 4.593 4.527 -0.000 0.000 0.301 8 F C 2.089 177.941 175.800 0.087 0.000 1.106 8 F CA 0.029 58.077 58.000 0.080 0.000 1.289 8 F CB -0.105 38.908 39.000 0.023 0.000 1.006 8 F HN -0.014 nan 8.300 nan 0.000 0.535 9 T N -2.896 111.753 114.554 0.159 0.000 3.085 9 T HA 0.297 4.647 4.350 -0.000 0.000 0.263 9 T C 1.142 175.920 174.700 0.130 0.000 1.127 9 T CA 0.732 62.907 62.100 0.124 0.000 1.103 9 T CB -0.051 68.859 68.868 0.068 0.000 0.921 9 T HN 0.216 nan 8.240 nan 0.000 0.510 10 G N 0.419 109.301 108.800 0.136 0.000 3.222 10 G HA2 0.562 4.522 3.960 -0.000 0.000 0.263 10 G HA3 0.562 4.522 3.960 -0.000 0.000 0.263 10 G C -1.163 173.844 174.900 0.178 0.000 1.312 10 G CA -0.739 44.445 45.100 0.141 0.000 0.934 10 G HN 0.195 nan 8.290 nan 0.000 0.577 11 V N 0.257 120.255 119.914 0.141 0.000 2.555 11 V HA 0.369 4.488 4.120 -0.000 0.000 0.286 11 V C -0.052 176.124 176.094 0.138 0.000 1.044 11 V CA -0.230 62.151 62.300 0.135 0.000 1.026 11 V CB 1.055 32.921 31.823 0.071 0.000 0.981 11 V HN 0.382 nan 8.190 nan 0.000 0.480 12 V N 7.376 127.408 119.914 0.197 0.000 2.409 12 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 12 V C -2.378 173.783 176.094 0.112 0.000 1.020 12 V CA -2.059 60.371 62.300 0.216 0.000 0.848 12 V CB 1.848 33.906 31.823 0.392 0.000 0.990 12 V HN 0.746 nan 8.190 nan 0.000 0.430 13 P HA 0.345 nan 4.420 nan 0.000 0.271 13 P C -0.703 176.585 177.300 -0.021 0.000 1.216 13 P CA 0.187 63.282 63.100 -0.009 0.000 0.771 13 P CB 0.604 32.304 31.700 -0.000 0.000 0.864 14 I N 2.788 123.311 120.570 -0.077 0.000 2.646 14 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 14 I C -0.504 175.568 176.117 -0.076 0.000 1.036 14 I CA -0.971 60.289 61.300 -0.067 0.000 1.074 14 I CB 1.877 39.805 38.000 -0.119 0.000 1.258 14 I HN 0.095 nan 8.210 nan 0.000 0.430 15 L N 5.820 127.017 121.223 -0.044 0.000 2.386 15 L HA 0.647 4.986 4.340 -0.000 0.000 0.271 15 L C -0.993 175.883 176.870 0.011 0.000 0.993 15 L CA -0.708 54.109 54.840 -0.038 0.000 0.819 15 L CB 2.228 44.272 42.059 -0.025 0.000 1.294 15 L HN 0.264 nan 8.230 nan 0.000 0.414 16 V N 3.722 123.653 119.914 0.029 0.000 2.604 16 V HA 0.583 4.703 4.120 -0.000 0.000 0.305 16 V C -0.581 175.597 176.094 0.140 0.000 1.043 16 V CA -0.771 61.611 62.300 0.136 0.000 0.888 16 V CB 2.284 34.275 31.823 0.280 0.000 0.995 16 V HN 0.651 nan 8.190 nan 0.000 0.429 17 E N 4.552 124.846 120.200 0.155 0.000 2.246 17 E HA 0.525 4.874 4.350 -0.000 0.000 0.266 17 E C -1.608 175.090 176.600 0.163 0.000 0.880 17 E CA -0.651 55.832 56.400 0.138 0.000 0.762 17 E CB 2.850 32.599 29.700 0.081 0.000 1.180 17 E HN 0.428 nan 8.360 nan 0.000 0.416 18 L N 2.240 123.575 121.223 0.187 0.000 2.386 18 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 18 L C -1.346 175.537 176.870 0.020 0.000 0.993 18 L CA -0.506 54.418 54.840 0.141 0.000 0.819 18 L CB 1.869 44.097 42.059 0.283 0.000 1.294 18 L HN 0.254 nan 8.230 nan 0.000 0.414 19 D N 3.405 123.756 120.400 -0.081 0.000 2.408 19 D HA 0.726 5.366 4.640 -0.000 0.000 0.243 19 D C -0.085 175.986 176.300 -0.381 0.000 1.075 19 D CA 0.119 53.999 54.000 -0.201 0.000 0.832 19 D CB 2.156 42.880 40.800 -0.126 0.000 1.162 19 D HN 0.879 nan 8.370 nan 0.000 0.515 20 G N 0.663 108.988 108.800 -0.793 0.000 2.498 20 G HA2 0.507 4.467 3.960 -0.000 0.000 0.312 20 G HA3 0.507 4.467 3.960 -0.000 0.000 0.312 20 G C -1.323 173.106 174.900 -0.784 0.000 1.230 20 G CA -0.486 43.993 45.100 -1.035 0.000 0.968 20 G HN 0.272 nan 8.290 nan 0.000 0.481 21 D N 0.233 120.409 120.400 -0.373 0.000 2.602 21 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 21 D C -1.205 175.134 176.300 0.064 0.000 1.325 21 D CA -0.258 53.682 54.000 -0.101 0.000 0.952 21 D CB 1.930 42.690 40.800 -0.067 0.000 1.317 21 D HN 0.158 nan 8.370 nan 0.000 0.577 22 V N 5.087 125.129 119.914 0.214 0.000 2.376 22 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 22 V C 0.825 177.095 176.094 0.293 0.000 1.015 22 V CA -0.825 61.606 62.300 0.218 0.000 0.834 22 V CB 0.975 32.848 31.823 0.084 0.000 1.001 22 V HN 0.805 nan 8.190 nan 0.000 0.428 23 N N 3.901 122.758 118.700 0.262 0.000 2.725 23 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 23 N C 1.165 176.728 175.510 0.088 0.000 1.103 23 N CA 0.662 53.843 53.050 0.218 0.000 0.707 23 N CB -0.653 38.004 38.487 0.284 0.000 1.043 23 N HN 1.329 nan 8.380 nan 0.000 0.553 24 G N -0.781 108.050 108.800 0.053 0.000 2.284 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 24 G C -0.144 174.704 174.900 -0.086 0.000 1.021 24 G CA 0.320 45.383 45.100 -0.062 0.000 0.619 24 G HN 0.626 nan 8.290 nan 0.000 0.510 25 H N 2.517 121.626 119.070 0.066 0.000 2.955 25 H HA 0.516 5.072 4.556 -0.000 0.000 0.290 25 H C 0.388 175.810 175.328 0.156 0.000 1.047 25 H CA 0.171 56.274 56.048 0.092 0.000 1.484 25 H CB 0.730 30.536 29.762 0.074 0.000 1.501 25 H HN 0.055 nan 8.280 nan 0.000 0.521 26 K N 4.306 124.824 120.400 0.196 0.000 2.205 26 K HA 0.342 4.662 4.320 -0.000 0.000 0.279 26 K C -0.434 176.298 176.600 0.220 0.000 1.027 26 K CA -0.461 55.888 56.287 0.104 0.000 0.932 26 K CB 0.796 33.309 32.500 0.022 0.000 1.032 26 K HN 0.617 nan 8.250 nan 0.000 0.466 27 F N -2.369 117.577 119.950 -0.007 0.000 2.693 27 F HA 0.596 5.123 4.527 -0.000 0.000 0.309 27 F C -0.913 174.890 175.800 0.005 0.000 1.129 27 F CA -0.926 57.069 58.000 -0.008 0.000 0.948 27 F CB 1.402 40.375 39.000 -0.045 0.000 1.315 27 F HN 0.224 nan 8.300 nan 0.000 0.447 28 S N 1.076 116.879 115.700 0.171 0.000 2.549 28 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 28 S C -1.380 173.378 174.600 0.262 0.000 1.109 28 S CA -0.706 57.557 58.200 0.104 0.000 0.905 28 S CB 1.945 65.187 63.200 0.069 0.000 1.081 28 S HN 1.290 nan 8.310 nan 0.000 0.477 29 V N 1.037 121.115 119.914 0.275 0.000 2.789 29 V HA 0.882 5.001 4.120 -0.000 0.000 0.311 29 V C -0.912 175.330 176.094 0.247 0.000 1.073 29 V CA -0.173 62.328 62.300 0.334 0.000 0.921 29 V CB 2.093 34.206 31.823 0.484 0.000 1.009 29 V HN 0.804 nan 8.190 nan 0.000 0.426 30 S N 3.283 119.100 115.700 0.195 0.000 2.532 30 S HA 0.954 5.424 4.470 -0.000 0.000 0.301 30 S C -0.011 174.622 174.600 0.056 0.000 1.083 30 S CA -0.051 58.217 58.200 0.115 0.000 1.025 30 S CB 1.675 64.911 63.200 0.060 0.000 1.056 30 S HN 1.483 nan 8.310 nan 0.000 0.494 31 G N 1.084 109.867 108.800 -0.029 0.000 2.619 31 G HA2 0.740 4.700 3.960 -0.000 0.000 0.296 31 G HA3 0.740 4.700 3.960 -0.000 0.000 0.296 31 G C -1.696 173.021 174.900 -0.305 0.000 1.334 31 G CA -0.832 44.062 45.100 -0.344 0.000 0.934 31 G HN 0.689 nan 8.290 nan 0.000 0.476 32 E N -0.449 119.513 120.200 -0.397 0.000 2.413 32 E HA 0.805 5.154 4.350 -0.000 0.000 0.277 32 E C -0.123 176.291 176.600 -0.310 0.000 0.958 32 E CA -0.833 55.407 56.400 -0.266 0.000 0.779 32 E CB 2.236 31.831 29.700 -0.176 0.000 1.278 32 E HN 1.311 nan 8.360 nan 0.000 0.456 33 G N 0.914 109.571 108.800 -0.237 0.000 2.441 33 G HA2 0.388 4.348 3.960 -0.000 0.000 0.225 33 G HA3 0.388 4.348 3.960 -0.000 0.000 0.225 33 G C -1.649 173.132 174.900 -0.198 0.000 1.200 33 G CA -0.117 44.845 45.100 -0.229 0.000 0.947 33 G HN 0.871 nan 8.290 nan 0.000 0.484 34 E N -1.506 118.555 120.200 -0.233 0.000 2.423 34 E HA 0.609 4.959 4.350 -0.000 0.000 0.280 34 E C -0.626 175.758 176.600 -0.360 0.000 1.030 34 E CA -0.833 55.426 56.400 -0.235 0.000 0.812 34 E CB 1.660 31.280 29.700 -0.133 0.000 1.313 34 E HN 1.391 nan 8.360 nan 0.000 0.456 35 G N 0.267 108.810 108.800 -0.428 0.000 2.620 35 G HA2 0.491 4.450 3.960 -0.000 0.000 0.301 35 G HA3 0.491 4.450 3.960 -0.000 0.000 0.301 35 G C -1.695 173.216 174.900 0.019 0.000 1.347 35 G CA -0.492 44.256 45.100 -0.587 0.000 0.971 35 G HN 0.411 nan 8.290 nan 0.000 0.488 36 D N 1.131 121.626 120.400 0.158 0.000 2.378 36 D HA 0.460 5.100 4.640 -0.000 0.000 0.265 36 D C 1.162 177.699 176.300 0.395 0.000 1.229 36 D CA -0.061 54.133 54.000 0.323 0.000 0.914 36 D CB 1.257 42.214 40.800 0.262 0.000 1.140 36 D HN 0.393 nan 8.370 nan 0.000 0.516 37 A N 1.868 124.973 122.820 0.475 0.000 2.070 37 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 37 A C 2.010 179.698 177.584 0.173 0.000 1.159 37 A CA 1.470 53.709 52.037 0.336 0.000 0.656 37 A CB -0.321 18.822 19.000 0.239 0.000 0.800 37 A HN 0.505 nan 8.150 nan 0.000 0.453 38 T N -1.026 113.589 114.554 0.100 0.000 2.737 38 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 38 T C 1.097 175.562 174.700 -0.392 0.000 1.040 38 T CA 1.993 63.982 62.100 -0.186 0.000 1.142 38 T CB -0.428 68.236 68.868 -0.341 0.000 0.861 38 T HN 0.711 nan 8.240 nan 0.000 0.456 39 Y N -0.201 120.192 120.300 0.155 0.000 2.467 39 Y HA 0.450 5.000 4.550 -0.000 0.000 0.250 39 Y C 1.707 177.748 175.900 0.236 0.000 1.155 39 Y CA -0.495 57.714 58.100 0.182 0.000 1.249 39 Y CB 0.015 38.598 38.460 0.204 0.000 1.146 39 Y HN 0.225 nan 8.280 nan 0.000 0.524 40 G N 1.559 110.527 108.800 0.279 0.000 2.249 40 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 40 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 40 G C 0.067 175.094 174.900 0.212 0.000 1.036 40 G CA 0.661 45.905 45.100 0.240 0.000 0.824 40 G HN 0.409 nan 8.290 nan 0.000 0.504 41 K N -0.583 119.903 120.400 0.144 0.000 2.318 41 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 41 K C -0.182 176.317 176.600 -0.169 0.000 0.942 41 K CA -1.227 54.964 56.287 -0.160 0.000 0.808 41 K CB 1.351 33.710 32.500 -0.236 0.000 1.189 41 K HN 0.695 nan 8.250 nan 0.000 0.428 42 L N -1.059 119.997 121.223 -0.278 0.000 2.479 42 L HA 0.690 5.030 4.340 -0.000 0.000 0.255 42 L C -1.255 175.453 176.870 -0.271 0.000 1.026 42 L CA -0.452 54.208 54.840 -0.300 0.000 0.842 42 L CB 2.034 43.884 42.059 -0.347 0.000 1.444 42 L HN 0.521 nan 8.230 nan 0.000 0.409 43 T N 2.087 116.488 114.554 -0.256 0.000 2.928 43 T HA 0.827 5.177 4.350 -0.000 0.000 0.296 43 T C -0.885 173.674 174.700 -0.236 0.000 1.000 43 T CA -0.290 61.682 62.100 -0.214 0.000 0.989 43 T CB 1.112 69.866 68.868 -0.190 0.000 1.005 43 T HN 0.641 nan 8.240 nan 0.000 0.442 44 L N 2.230 123.308 121.223 -0.243 0.000 2.424 44 L HA 0.672 5.011 4.340 -0.000 0.000 0.258 44 L C -0.664 175.897 176.870 -0.515 0.000 0.995 44 L CA -1.000 53.584 54.840 -0.427 0.000 0.821 44 L CB 2.770 44.527 42.059 -0.504 0.000 1.383 44 L HN 0.386 nan 8.230 nan 0.000 0.410 45 K N 1.681 121.681 120.400 -0.667 0.000 2.426 45 K HA 0.629 4.949 4.320 -0.000 0.000 0.254 45 K C -1.898 174.242 176.600 -0.766 0.000 0.936 45 K CA -0.442 55.532 56.287 -0.522 0.000 0.801 45 K CB 1.435 33.771 32.500 -0.274 0.000 1.139 45 K HN 0.308 nan 8.250 nan 0.000 0.424 46 F N 4.571 124.379 119.950 -0.238 0.000 2.458 46 F HA 0.515 5.042 4.527 -0.000 0.000 0.336 46 F C 0.060 175.791 175.800 -0.116 0.000 1.114 46 F CA -0.757 57.092 58.000 -0.252 0.000 0.987 46 F CB 1.366 40.108 39.000 -0.429 0.000 1.130 46 F HN 0.223 nan 8.300 nan 0.000 0.458 47 I N 2.554 123.242 120.570 0.196 0.000 2.465 47 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 47 I C -0.811 175.536 176.117 0.384 0.000 1.014 47 I CA -0.807 60.646 61.300 0.255 0.000 1.093 47 I CB 1.856 39.922 38.000 0.111 0.000 1.267 47 I HN 0.605 nan 8.210 nan 0.000 0.431 48 C N 5.413 125.002 119.300 0.482 0.000 2.416 48 C HA 0.196 4.656 4.460 -0.000 0.000 0.355 48 C C 1.784 176.916 174.990 0.236 0.000 1.211 48 C CA -0.222 59.022 59.018 0.376 0.000 1.699 48 C CB -0.845 27.074 27.740 0.299 0.000 2.310 48 C HN 0.949 nan 8.230 nan 0.000 0.539 49 T N 0.943 115.616 114.554 0.197 0.000 3.194 49 T HA -0.029 4.321 4.350 -0.000 0.000 0.251 49 T C 1.094 175.861 174.700 0.112 0.000 1.132 49 T CA 1.039 63.219 62.100 0.132 0.000 1.028 49 T CB -0.447 68.485 68.868 0.107 0.000 0.976 49 T HN 0.857 nan 8.240 nan 0.000 0.535 50 T N -2.738 111.893 114.554 0.129 0.000 3.044 50 T HA 0.633 4.983 4.350 -0.000 0.000 0.260 50 T C 1.226 175.982 174.700 0.093 0.000 1.019 50 T CA 0.066 62.231 62.100 0.107 0.000 0.921 50 T CB 0.369 69.314 68.868 0.129 0.000 1.053 50 T HN 0.833 nan 8.240 nan 0.000 0.533 51 G N 1.498 110.355 108.800 0.095 0.000 2.317 51 G HA2 0.029 3.988 3.960 -0.000 0.000 0.196 51 G HA3 0.029 3.988 3.960 -0.000 0.000 0.196 51 G C -1.320 173.620 174.900 0.066 0.000 1.255 51 G CA -0.855 44.288 45.100 0.071 0.000 1.243 51 G HN 0.442 nan 8.290 nan 0.000 0.535 52 K N 0.670 121.085 120.400 0.026 0.000 2.298 52 K HA 0.602 4.922 4.320 -0.000 0.000 0.280 52 K C 0.542 177.085 176.600 -0.096 0.000 1.032 52 K CA -0.336 55.939 56.287 -0.020 0.000 0.958 52 K CB 0.783 33.251 32.500 -0.053 0.000 0.978 52 K HN 0.482 nan 8.250 nan 0.000 0.472 53 L N 7.023 128.131 121.223 -0.191 0.000 2.360 53 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 53 L C -1.327 175.296 176.870 -0.411 0.000 1.121 53 L CA -1.478 53.082 54.840 -0.467 0.000 0.845 53 L CB 1.169 42.721 42.059 -0.846 0.000 1.143 53 L HN 0.701 nan 8.230 nan 0.000 0.452 54 P HA -0.034 nan 4.420 nan 0.000 0.233 54 P C -0.012 177.002 177.300 -0.477 0.000 1.167 54 P CA 0.590 63.446 63.100 -0.407 0.000 0.770 54 P CB 0.111 31.539 31.700 -0.453 0.000 0.837 55 V N -5.234 114.304 119.914 -0.628 0.000 3.113 55 V HA 0.707 4.826 4.120 -0.000 0.000 0.316 55 V C -3.108 172.654 176.094 -0.552 0.000 1.125 55 V CA -3.375 58.507 62.300 -0.697 0.000 1.026 55 V CB 1.194 32.649 31.823 -0.614 0.000 1.080 55 V HN -0.337 nan 8.190 nan 0.000 0.444 56 P HA 0.208 nan 4.420 nan 0.000 0.271 56 P C -0.204 177.014 177.300 -0.136 0.000 1.216 56 P CA 0.163 63.154 63.100 -0.181 0.000 0.776 56 P CB 0.388 32.003 31.700 -0.143 0.000 0.881 57 W N 4.074 125.426 121.300 0.088 0.000 2.321 57 W HA -0.138 4.522 4.660 -0.000 0.000 0.306 57 W C -0.666 175.918 176.519 0.108 0.000 1.217 57 W CA 1.609 59.033 57.345 0.132 0.000 1.257 57 W CB -2.492 27.132 29.460 0.274 0.000 1.145 57 W HN 0.545 nan 8.180 nan 0.000 0.509 58 P HA -0.185 nan 4.420 nan 0.000 0.219 58 P C 1.621 179.106 177.300 0.309 0.000 1.146 58 P CA 2.728 66.028 63.100 0.333 0.000 0.808 58 P CB -0.520 31.368 31.700 0.313 0.000 0.779 59 T N -3.557 111.033 114.554 0.059 0.000 3.007 59 T HA -0.035 4.315 4.350 -0.000 0.000 0.270 59 T C 1.413 176.299 174.700 0.310 0.000 1.107 59 T CA 0.880 63.061 62.100 0.136 0.000 1.118 59 T CB -0.964 67.916 68.868 0.021 0.000 0.889 59 T HN 0.085 nan 8.240 nan 0.000 0.506 60 L N 0.372 121.652 121.223 0.095 0.000 2.640 60 L HA 0.293 4.633 4.340 -0.000 0.000 0.230 60 L C 2.336 179.005 176.870 -0.335 0.000 1.123 60 L CA -0.212 54.489 54.840 -0.232 0.000 0.900 60 L CB -0.019 41.618 42.059 -0.703 0.000 1.146 60 L HN 0.098 nan 8.230 nan 0.000 0.484 61 V N 0.610 120.541 119.914 0.028 0.000 2.255 61 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 61 V C 2.766 178.892 176.094 0.053 0.000 1.051 61 V CA 2.775 65.083 62.300 0.014 0.000 1.018 61 V CB -0.806 30.898 31.823 -0.199 0.000 0.641 61 V HN 0.677 nan 8.190 nan 0.000 0.445 62 T N -3.178 111.489 114.554 0.187 0.000 2.881 62 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 62 T C 1.715 176.536 174.700 0.202 0.000 1.068 62 T CA 1.952 64.195 62.100 0.238 0.000 1.131 62 T CB -0.626 68.501 68.868 0.430 0.000 0.871 62 T HN 0.469 nan 8.240 nan 0.000 0.479 63 T N 1.279 115.885 114.554 0.087 0.000 2.812 63 T HA 0.212 4.561 4.350 -0.000 0.000 0.264 63 T C 0.482 175.215 174.700 0.056 0.000 1.042 63 T CA 0.489 62.601 62.100 0.021 0.000 1.140 63 T CB -0.347 68.439 68.868 -0.137 0.000 0.870 63 T HN 0.302 nan 8.240 nan 0.000 0.445 69 Q N 0.398 120.166 119.800 -0.052 0.000 2.541 69 Q HA -0.041 4.299 4.340 -0.000 0.000 0.215 69 Q C 1.979 177.638 176.000 -0.568 0.000 0.977 69 Q CA 1.527 57.041 55.803 -0.482 0.000 0.934 69 Q CB -0.017 28.046 28.738 -1.125 0.000 0.988 69 Q HN 1.123 nan 8.270 nan 0.000 0.521 70 C N -1.710 117.436 119.300 -0.257 0.000 2.472 70 C HA 0.042 4.502 4.460 -0.000 0.000 0.278 70 C C 1.465 176.049 174.990 -0.677 0.000 1.447 70 C CA -0.341 58.426 59.018 -0.419 0.000 1.773 70 C CB -1.247 26.196 27.740 -0.494 0.000 1.793 70 C HN 0.256 nan 8.230 nan 0.000 0.544 71 F N 1.827 121.698 119.950 -0.132 0.000 2.693 71 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 71 F C 1.486 177.283 175.800 -0.006 0.000 1.097 71 F CA -0.143 57.840 58.000 -0.029 0.000 1.330 71 F CB -0.373 38.657 39.000 0.049 0.000 1.067 71 F HN 0.020 nan 8.300 nan 0.000 0.565 72 S N 0.820 116.573 115.700 0.090 0.000 2.579 72 S HA 0.112 4.582 4.470 -0.000 0.000 0.275 72 S C 0.474 175.162 174.600 0.146 0.000 1.345 72 S CA -0.542 57.719 58.200 0.101 0.000 1.031 72 S CB 0.572 63.832 63.200 0.101 0.000 0.892 72 S HN 0.293 nan 8.310 nan 0.000 0.529 73 R N 1.827 122.377 120.500 0.084 0.000 2.202 73 R HA 0.199 4.539 4.340 -0.000 0.000 0.334 73 R C -1.646 174.638 176.300 -0.028 0.000 1.036 73 R CA -0.222 55.918 56.100 0.066 0.000 0.878 73 R CB 0.119 30.445 30.300 0.042 0.000 1.067 73 R HN 0.564 nan 8.270 nan 0.000 0.457 74 Y N 6.428 126.701 120.300 -0.045 0.000 2.367 74 Y HA 0.306 4.856 4.550 -0.000 0.000 0.342 74 Y C -1.767 174.071 175.900 -0.103 0.000 0.979 74 Y CA -2.274 55.775 58.100 -0.085 0.000 1.161 74 Y CB 1.311 39.721 38.460 -0.083 0.000 1.155 74 Y HN 0.615 nan 8.280 nan 0.000 0.503 75 P HA -0.004 nan 4.420 nan 0.000 0.270 75 P C 0.294 177.565 177.300 -0.048 0.000 1.223 75 P CA 0.008 63.076 63.100 -0.053 0.000 0.785 75 P CB 0.969 32.646 31.700 -0.038 0.000 0.923 76 D N 0.202 120.621 120.400 0.032 0.000 2.133 76 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 76 D C 1.599 177.912 176.300 0.021 0.000 0.997 76 D CA 1.563 55.583 54.000 0.034 0.000 0.840 76 D CB -0.651 40.186 40.800 0.062 0.000 0.947 76 D HN 0.624 nan 8.370 nan 0.000 0.452 77 H N -0.626 118.444 119.070 -0.000 0.000 2.561 77 H HA 0.062 4.618 4.556 -0.000 0.000 0.278 77 H C 1.109 176.446 175.328 0.014 0.000 1.014 77 H CA 0.517 56.563 56.048 -0.004 0.000 1.211 77 H CB -0.340 29.410 29.762 -0.021 0.000 1.365 77 H HN 0.212 nan 8.280 nan 0.000 0.594 78 M N 0.425 119.793 119.600 -0.388 0.000 2.589 78 M HA 0.170 4.650 4.480 -0.000 0.000 0.344 78 M C 1.239 177.571 176.300 0.054 0.000 1.168 78 M CA -0.132 55.080 55.300 -0.148 0.000 0.956 78 M CB 0.720 33.142 32.600 -0.297 0.000 1.370 78 M HN -0.006 nan 8.290 nan 0.000 0.518 79 K N 0.683 121.072 120.400 -0.018 0.000 2.209 79 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 79 K C 1.704 178.211 176.600 -0.155 0.000 1.048 79 K CA 1.139 57.392 56.287 -0.057 0.000 0.940 79 K CB 0.113 32.586 32.500 -0.046 0.000 0.729 79 K HN 0.287 nan 8.250 nan 0.000 0.451 80 R N -0.449 119.927 120.500 -0.207 0.000 2.237 80 R HA -0.070 4.270 4.340 -0.000 0.000 0.219 80 R C 0.812 176.788 176.300 -0.540 0.000 1.080 80 R CA 0.974 56.851 56.100 -0.371 0.000 0.995 80 R CB -0.059 29.953 30.300 -0.480 0.000 0.875 80 R HN 0.339 nan 8.270 nan 0.000 0.462 81 H N -1.212 117.762 119.070 -0.161 0.000 2.520 81 H HA 0.103 4.659 4.556 -0.000 0.000 0.284 81 H C -0.406 174.738 175.328 -0.308 0.000 1.037 81 H CA -0.208 55.738 56.048 -0.170 0.000 1.168 81 H CB 0.282 29.896 29.762 -0.247 0.000 1.497 81 H HN -0.044 nan 8.280 nan 0.000 0.547 82 D N 0.502 120.590 120.400 -0.520 0.000 2.494 82 D HA -0.057 4.583 4.640 -0.000 0.000 0.217 82 D C 0.912 176.969 176.300 -0.405 0.000 1.153 82 D CA -0.456 53.010 54.000 -0.891 0.000 0.954 82 D CB -0.393 39.695 40.800 -1.186 0.000 1.034 82 D HN 0.210 nan 8.370 nan 0.000 0.518 83 F N 3.375 123.052 119.950 -0.456 0.000 2.095 83 F HA -0.203 4.323 4.527 -0.000 0.000 0.298 83 F C 1.235 176.805 175.800 -0.383 0.000 1.104 83 F CA 1.549 59.289 58.000 -0.433 0.000 1.232 83 F CB -0.283 38.367 39.000 -0.583 0.000 0.987 83 F HN 0.226 nan 8.300 nan 0.000 0.475 84 F N 1.026 120.886 119.950 -0.150 0.000 2.091 84 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 84 F C 2.369 178.048 175.800 -0.202 0.000 1.103 84 F CA 1.919 59.797 58.000 -0.203 0.000 1.228 84 F CB -1.085 37.884 39.000 -0.051 0.000 0.984 84 F HN -0.098 nan 8.300 nan 0.000 0.477 85 K N 0.098 120.424 120.400 -0.122 0.000 2.296 85 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 85 K C 2.240 178.806 176.600 -0.057 0.000 1.048 85 K CA 1.149 57.346 56.287 -0.151 0.000 0.966 85 K CB -0.279 32.057 32.500 -0.273 0.000 0.754 85 K HN 0.319 nan 8.250 nan 0.000 0.466 86 S N 0.896 116.479 115.700 -0.196 0.000 2.423 86 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 86 S C 2.090 176.575 174.600 -0.191 0.000 1.014 86 S CA 0.838 58.921 58.200 -0.195 0.000 0.965 86 S CB -0.077 62.970 63.200 -0.255 0.000 0.785 86 S HN 0.240 nan 8.310 nan 0.000 0.495 87 A N 1.121 123.777 122.820 -0.274 0.000 2.235 87 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 87 A C 0.878 178.477 177.584 0.025 0.000 1.172 87 A CA 0.159 52.098 52.037 -0.164 0.000 0.786 87 A CB -0.379 18.488 19.000 -0.222 0.000 0.804 87 A HN 0.505 nan 8.150 nan 0.000 0.479 88 M N 0.342 119.996 119.600 0.090 0.000 2.188 88 M HA 0.267 4.747 4.480 -0.000 0.000 0.357 88 M C -2.070 174.267 176.300 0.061 0.000 1.204 88 M CA -2.139 53.267 55.300 0.177 0.000 1.095 88 M CB 0.965 33.811 32.600 0.409 0.000 1.604 88 M HN 0.008 nan 8.290 nan 0.000 0.464 89 P HA 0.179 nan 4.420 nan 0.000 0.260 89 P C 0.442 177.837 177.300 0.159 0.000 1.203 89 P CA 0.454 63.611 63.100 0.094 0.000 0.866 89 P CB 0.659 32.305 31.700 -0.089 0.000 1.163 90 E N 0.652 120.902 120.200 0.084 0.000 2.204 90 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 90 E C 1.335 177.979 176.600 0.074 0.000 0.990 90 E CA 1.240 57.683 56.400 0.071 0.000 0.821 90 E CB -0.693 29.037 29.700 0.049 0.000 0.750 90 E HN 0.301 nan 8.360 nan 0.000 0.477 91 G N -0.292 108.560 108.800 0.086 0.000 2.660 91 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 91 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 91 G C -0.923 174.045 174.900 0.113 0.000 1.345 91 G CA -0.414 44.706 45.100 0.032 0.000 0.877 91 G HN 0.294 nan 8.290 nan 0.000 0.549 92 Y N -3.410 116.969 120.300 0.132 0.000 2.588 92 Y HA 0.750 5.300 4.550 -0.000 0.000 0.343 92 Y C -0.136 175.871 175.900 0.178 0.000 1.065 92 Y CA -1.570 56.639 58.100 0.182 0.000 1.038 92 Y CB 1.195 39.839 38.460 0.306 0.000 1.297 92 Y HN 0.692 nan 8.280 nan 0.000 0.467 93 V N 2.739 122.880 119.914 0.378 0.000 2.432 93 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 93 V C -0.476 175.852 176.094 0.391 0.000 1.043 93 V CA -0.416 62.055 62.300 0.285 0.000 0.925 93 V CB 1.205 33.143 31.823 0.192 0.000 0.985 93 V HN 0.840 nan 8.190 nan 0.000 0.466 94 Q N 4.083 124.094 119.800 0.353 0.000 2.325 94 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 94 Q C -0.957 175.173 176.000 0.217 0.000 1.020 94 Q CA -0.532 55.473 55.803 0.338 0.000 0.785 94 Q CB 1.678 30.685 28.738 0.449 0.000 1.259 94 Q HN 0.801 nan 8.270 nan 0.000 0.452 95 E N 3.233 123.535 120.200 0.170 0.000 2.212 95 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 95 E C -1.034 175.632 176.600 0.110 0.000 0.902 95 E CA -0.780 55.693 56.400 0.122 0.000 0.779 95 E CB 2.097 31.854 29.700 0.094 0.000 1.172 95 E HN 0.450 nan 8.360 nan 0.000 0.409 96 R N 0.901 121.448 120.500 0.078 0.000 2.808 96 R HA 0.527 4.867 4.340 -0.000 0.000 0.272 96 R C -1.067 175.221 176.300 -0.020 0.000 0.995 96 R CA -0.873 55.255 56.100 0.046 0.000 0.917 96 R CB 2.387 32.705 30.300 0.031 0.000 1.217 96 R HN 0.389 nan 8.270 nan 0.000 0.471 97 T N 2.287 116.804 114.554 -0.061 0.000 2.792 97 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 97 T C -0.083 174.383 174.700 -0.391 0.000 0.990 97 T CA -0.490 61.460 62.100 -0.250 0.000 0.960 97 T CB 0.860 69.518 68.868 -0.349 0.000 0.939 97 T HN 0.305 nan 8.240 nan 0.000 0.439 98 I N 3.745 123.997 120.570 -0.529 0.000 2.382 98 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 98 I C -0.874 174.829 176.117 -0.691 0.000 1.007 98 I CA -0.745 60.155 61.300 -0.667 0.000 1.142 98 I CB 0.831 38.379 38.000 -0.753 0.000 1.289 98 I HN 0.542 nan 8.210 nan 0.000 0.453 99 F N 6.064 125.831 119.950 -0.305 0.000 2.390 99 F HA 0.362 4.889 4.527 -0.000 0.000 0.361 99 F C 0.035 175.643 175.800 -0.319 0.000 1.124 99 F CA -0.418 57.458 58.000 -0.207 0.000 1.149 99 F CB 0.296 39.251 39.000 -0.074 0.000 1.160 99 F HN 0.228 nan 8.300 nan 0.000 0.501 100 F N 3.220 123.174 119.950 0.007 0.000 2.444 100 F HA 0.201 4.728 4.527 -0.000 0.000 0.360 100 F C 0.832 176.656 175.800 0.039 0.000 1.106 100 F CA -0.720 57.297 58.000 0.027 0.000 1.170 100 F CB 0.521 39.547 39.000 0.043 0.000 1.113 100 F HN 0.365 nan 8.300 nan 0.000 0.521 101 K N 3.710 124.206 120.400 0.160 0.000 2.524 101 K HA -0.098 4.222 4.320 -0.000 0.000 0.279 101 K C 0.189 176.848 176.600 0.098 0.000 0.993 101 K CA 0.441 56.788 56.287 0.099 0.000 1.030 101 K CB 0.209 32.748 32.500 0.066 0.000 0.891 101 K HN 0.722 nan 8.250 nan 0.000 0.488 102 D N 1.511 121.945 120.400 0.056 0.000 3.012 102 D HA -0.214 4.426 4.640 -0.000 0.000 0.222 102 D C -0.377 175.944 176.300 0.034 0.000 1.167 102 D CA 1.409 55.432 54.000 0.037 0.000 0.854 102 D CB -0.494 40.330 40.800 0.039 0.000 1.107 102 D HN 0.692 nan 8.370 nan 0.000 0.421 103 D N -2.180 118.238 120.400 0.030 0.000 3.103 103 D HA 0.515 5.155 4.640 -0.000 0.000 0.337 103 D C 0.711 176.876 176.300 -0.226 0.000 1.356 103 D CA 0.245 54.227 54.000 -0.030 0.000 0.951 103 D CB 0.561 41.410 40.800 0.081 0.000 1.438 103 D HN -0.002 nan 8.370 nan 0.000 0.562 104 G N -0.742 107.591 108.800 -0.778 0.000 2.489 104 G HA2 0.468 4.427 3.960 -0.000 0.000 0.271 104 G HA3 0.468 4.427 3.960 -0.000 0.000 0.271 104 G C -0.396 173.995 174.900 -0.847 0.000 1.427 104 G CA -0.132 44.127 45.100 -1.401 0.000 1.057 104 G HN 0.682 nan 8.290 nan 0.000 0.532 105 N N -3.193 115.117 118.700 -0.650 0.000 2.416 105 N HA 0.487 5.227 4.740 -0.000 0.000 0.276 105 N C -1.890 173.772 175.510 0.254 0.000 1.261 105 N CA -0.844 52.127 53.050 -0.132 0.000 0.790 105 N CB 1.625 39.922 38.487 -0.317 0.000 1.554 105 N HN 0.326 nan 8.380 nan 0.000 0.481 106 Y N -0.071 120.331 120.300 0.170 0.000 2.387 106 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 106 Y C -0.342 175.522 175.900 -0.060 0.000 1.067 106 Y CA -1.037 57.143 58.100 0.133 0.000 1.114 106 Y CB 1.730 40.284 38.460 0.156 0.000 1.208 106 Y HN 0.500 nan 8.280 nan 0.000 0.458 107 K N 1.270 121.742 120.400 0.120 0.000 2.292 107 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 107 K C -0.617 175.999 176.600 0.026 0.000 0.940 107 K CA -0.609 55.690 56.287 0.020 0.000 0.811 107 K CB 1.622 34.122 32.500 0.000 0.000 1.120 107 K HN 0.691 nan 8.250 nan 0.000 0.428 108 T N -0.485 114.085 114.554 0.025 0.000 2.900 108 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 108 T C -0.952 173.776 174.700 0.046 0.000 1.044 108 T CA -1.070 61.046 62.100 0.027 0.000 0.995 108 T CB 1.691 70.582 68.868 0.038 0.000 1.072 108 T HN 0.499 nan 8.240 nan 0.000 0.473 109 R N 1.011 121.539 120.500 0.046 0.000 2.538 109 R HA 0.736 5.076 4.340 -0.000 0.000 0.292 109 R C -1.590 174.755 176.300 0.076 0.000 1.008 109 R CA -0.611 55.529 56.100 0.067 0.000 0.896 109 R CB 1.580 31.911 30.300 0.052 0.000 1.187 109 R HN 1.052 nan 8.270 nan 0.000 0.440 110 A N 3.449 126.333 122.820 0.106 0.000 2.454 110 A HA 0.506 4.826 4.320 -0.000 0.000 0.302 110 A C -1.270 176.376 177.584 0.102 0.000 1.079 110 A CA -0.768 51.333 52.037 0.105 0.000 0.731 110 A CB 1.813 20.894 19.000 0.134 0.000 1.299 110 A HN 0.776 nan 8.150 nan 0.000 0.413 111 E N 0.870 121.107 120.200 0.063 0.000 2.129 111 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 111 E C -1.368 175.208 176.600 -0.040 0.000 0.900 111 E CA -0.541 55.872 56.400 0.023 0.000 0.755 111 E CB 2.013 31.727 29.700 0.024 0.000 1.117 111 E HN 0.336 nan 8.360 nan 0.000 0.410 112 V N 4.951 124.758 119.914 -0.178 0.000 2.350 112 V HA 0.393 4.513 4.120 -0.000 0.000 0.285 112 V C -0.149 175.752 176.094 -0.323 0.000 1.014 112 V CA -0.510 61.612 62.300 -0.298 0.000 0.831 112 V CB 0.759 32.282 31.823 -0.499 0.000 1.000 112 V HN 0.668 nan 8.190 nan 0.000 0.433 113 K N 3.365 123.661 120.400 -0.173 0.000 2.615 113 K HA 0.603 4.923 4.320 -0.000 0.000 0.291 113 K C -1.608 174.936 176.600 -0.094 0.000 1.017 113 K CA -0.943 55.298 56.287 -0.078 0.000 0.882 113 K CB 1.488 33.982 32.500 -0.011 0.000 1.522 113 K HN 0.183 nan 8.250 nan 0.000 0.412 114 F N 1.439 121.380 119.950 -0.016 0.000 2.396 114 F HA 0.263 4.790 4.527 -0.000 0.000 0.343 114 F C -0.033 175.760 175.800 -0.012 0.000 1.104 114 F CA 0.132 58.121 58.000 -0.018 0.000 1.161 114 F CB 1.454 40.428 39.000 -0.045 0.000 1.146 114 F HN 0.406 nan 8.300 nan 0.000 0.522 115 E N 2.710 122.995 120.200 0.141 0.000 2.331 115 E HA 0.453 4.803 4.350 -0.000 0.000 0.243 115 E C 0.462 177.125 176.600 0.107 0.000 0.925 115 E CA -0.356 56.099 56.400 0.091 0.000 0.760 115 E CB 1.298 31.022 29.700 0.041 0.000 1.254 115 E HN 0.859 nan 8.360 nan 0.000 0.419 116 G N 4.027 112.892 108.800 0.108 0.000 2.527 116 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.268 116 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.268 116 G C 0.469 175.465 174.900 0.161 0.000 1.175 116 G CA 0.338 45.490 45.100 0.087 0.000 0.962 116 G HN 0.687 nan 8.290 nan 0.000 0.560 117 D N 0.615 121.099 120.400 0.140 0.000 2.339 117 D HA 0.234 4.874 4.640 -0.000 0.000 0.217 117 D C 1.108 177.563 176.300 0.259 0.000 1.050 117 D CA 1.386 55.501 54.000 0.191 0.000 0.856 117 D CB -0.079 40.772 40.800 0.085 0.000 0.922 117 D HN 0.812 nan 8.370 nan 0.000 0.518 118 T N -0.263 114.389 114.554 0.163 0.000 2.824 118 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 118 T C -0.544 174.024 174.700 -0.220 0.000 0.995 118 T CA -1.038 61.069 62.100 0.011 0.000 1.009 118 T CB 1.184 70.049 68.868 -0.005 0.000 0.955 118 T HN 0.065 nan 8.240 nan 0.000 0.452 119 L N 6.838 127.813 121.223 -0.414 0.000 2.315 119 L HA 0.613 4.953 4.340 -0.000 0.000 0.283 119 L C -0.261 176.491 176.870 -0.197 0.000 1.089 119 L CA -0.244 54.237 54.840 -0.598 0.000 0.833 119 L CB 0.520 42.321 42.059 -0.430 0.000 1.170 119 L HN 0.646 nan 8.230 nan 0.000 0.442 120 V N 2.597 122.416 119.914 -0.159 0.000 2.581 120 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 120 V C -0.564 175.519 176.094 -0.019 0.000 1.041 120 V CA -0.736 61.533 62.300 -0.051 0.000 0.907 120 V CB 1.679 33.484 31.823 -0.030 0.000 0.994 120 V HN 0.907 nan 8.190 nan 0.000 0.442 121 N N 3.715 122.440 118.700 0.041 0.000 2.524 121 N HA 0.493 5.233 4.740 -0.000 0.000 0.261 121 N C -0.900 174.671 175.510 0.101 0.000 0.998 121 N CA -0.776 52.322 53.050 0.081 0.000 0.915 121 N CB 1.201 39.780 38.487 0.154 0.000 1.187 121 N HN 0.770 nan 8.380 nan 0.000 0.507 122 R N 3.914 124.459 120.500 0.075 0.000 2.360 122 R HA 0.492 4.832 4.340 -0.000 0.000 0.318 122 R C -0.758 175.588 176.300 0.078 0.000 0.950 122 R CA -0.494 55.651 56.100 0.075 0.000 0.837 122 R CB 1.388 31.717 30.300 0.047 0.000 1.165 122 R HN 0.458 nan 8.270 nan 0.000 0.458 123 I N 0.926 121.551 120.570 0.090 0.000 2.846 123 I HA 0.343 4.513 4.170 -0.000 0.000 0.307 123 I C -0.003 176.129 176.117 0.025 0.000 1.053 123 I CA -0.827 60.515 61.300 0.070 0.000 1.050 123 I CB 2.244 40.301 38.000 0.095 0.000 1.239 123 I HN 0.373 nan 8.210 nan 0.000 0.439 124 E N 4.318 124.520 120.200 0.003 0.000 2.212 124 E HA 0.668 5.018 4.350 -0.000 0.000 0.268 124 E C -1.408 175.155 176.600 -0.061 0.000 0.902 124 E CA -0.853 55.523 56.400 -0.041 0.000 0.779 124 E CB 3.251 32.935 29.700 -0.028 0.000 1.172 124 E HN 0.379 nan 8.360 nan 0.000 0.409 125 L N 2.361 123.510 121.223 -0.124 0.000 2.408 125 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 125 L C -1.525 175.266 176.870 -0.132 0.000 0.986 125 L CA -0.726 54.030 54.840 -0.139 0.000 0.820 125 L CB 1.568 43.491 42.059 -0.227 0.000 1.303 125 L HN 0.315 nan 8.230 nan 0.000 0.411 126 K N 2.946 123.315 120.400 -0.051 0.000 2.443 126 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 126 K C -0.860 175.810 176.600 0.116 0.000 0.933 126 K CA -0.306 55.983 56.287 0.004 0.000 0.792 126 K CB 2.136 34.645 32.500 0.015 0.000 1.185 126 K HN 0.660 nan 8.250 nan 0.000 0.425 127 G N 4.657 113.583 108.800 0.210 0.000 2.470 127 G HA2 0.669 4.629 3.960 -0.000 0.000 0.320 127 G HA3 0.669 4.629 3.960 -0.000 0.000 0.320 127 G C -0.733 174.407 174.900 0.400 0.000 1.245 127 G CA -0.785 44.625 45.100 0.517 0.000 0.935 127 G HN 0.712 nan 8.290 nan 0.000 0.476 128 I N -1.294 119.461 120.570 0.309 0.000 2.934 128 I HA 0.612 4.782 4.170 -0.000 0.000 0.306 128 I C -0.485 175.601 176.117 -0.051 0.000 1.110 128 I CA -1.053 60.338 61.300 0.152 0.000 1.019 128 I CB 2.579 40.616 38.000 0.062 0.000 1.227 128 I HN 0.459 nan 8.210 nan 0.000 0.434 129 D N 1.519 121.914 120.400 -0.009 0.000 2.800 129 D HA -0.190 4.450 4.640 -0.000 0.000 0.232 129 D C -0.611 175.569 176.300 -0.200 0.000 1.137 129 D CA 1.043 54.991 54.000 -0.087 0.000 0.718 129 D CB -1.024 39.712 40.800 -0.108 0.000 1.084 129 D HN 0.382 nan 8.370 nan 0.000 0.432 130 F N 0.831 120.796 119.950 0.026 0.000 2.410 130 F HA 0.210 4.737 4.527 -0.000 0.000 0.334 130 F C 1.675 177.470 175.800 -0.007 0.000 1.134 130 F CA -0.030 57.963 58.000 -0.013 0.000 1.227 130 F CB 0.667 39.640 39.000 -0.045 0.000 1.194 130 F HN -0.381 nan 8.300 nan 0.000 0.571 131 K N 2.239 122.728 120.400 0.150 0.000 2.276 131 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 131 K C 0.759 177.409 176.600 0.084 0.000 1.044 131 K CA -0.395 55.944 56.287 0.086 0.000 0.944 131 K CB 0.857 33.389 32.500 0.054 0.000 1.012 131 K HN 0.548 nan 8.250 nan 0.000 0.472 132 E N 1.811 122.052 120.200 0.068 0.000 2.265 132 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 132 E C 0.690 177.305 176.600 0.025 0.000 0.996 132 E CA 1.206 57.637 56.400 0.052 0.000 0.832 132 E CB 0.104 29.841 29.700 0.061 0.000 0.756 132 E HN 0.669 nan 8.360 nan 0.000 0.491 133 D N -0.218 120.197 120.400 0.024 0.000 2.369 133 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 133 D C 1.049 177.354 176.300 0.009 0.000 1.077 133 D CA -0.027 53.983 54.000 0.015 0.000 0.842 133 D CB 0.102 40.913 40.800 0.019 0.000 0.947 133 D HN -0.084 nan 8.370 nan 0.000 0.509 134 G N 0.970 109.776 108.800 0.010 0.000 2.570 134 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.276 134 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.276 134 G C 0.670 175.553 174.900 -0.028 0.000 1.346 134 G CA -0.496 44.610 45.100 0.009 0.000 1.034 134 G HN 0.093 nan 8.290 nan 0.000 0.512 135 N N -1.179 117.504 118.700 -0.028 0.000 2.331 135 N HA -0.061 4.678 4.740 -0.000 0.000 0.180 135 N C 1.848 177.255 175.510 -0.172 0.000 1.019 135 N CA 0.285 53.299 53.050 -0.059 0.000 0.881 135 N CB 0.019 38.496 38.487 -0.016 0.000 0.972 135 N HN 0.309 nan 8.380 nan 0.000 0.435 136 I N 0.428 120.852 120.570 -0.243 0.000 2.315 136 I HA -0.114 4.056 4.170 -0.000 0.000 0.233 136 I C 1.811 177.604 176.117 -0.540 0.000 1.067 136 I CA 0.810 61.823 61.300 -0.477 0.000 1.376 136 I CB -0.616 36.951 38.000 -0.723 0.000 1.143 136 I HN 0.088 nan 8.210 nan 0.000 0.421 137 L N 0.650 121.632 121.223 -0.401 0.000 2.275 137 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 137 L C 2.154 178.884 176.870 -0.233 0.000 1.119 137 L CA 1.597 56.213 54.840 -0.373 0.000 0.790 137 L CB -1.999 39.942 42.059 -0.196 0.000 0.919 137 L HN 0.424 nan 8.230 nan 0.000 0.443 138 G N -2.360 106.353 108.800 -0.145 0.000 2.985 138 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 138 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 138 G C 0.130 175.049 174.900 0.032 0.000 1.165 138 G CA -0.301 44.785 45.100 -0.025 0.000 0.776 138 G HN 0.574 nan 8.290 nan 0.000 0.541 139 H N -0.654 118.348 119.070 -0.113 0.000 2.591 139 H HA -0.145 4.411 4.556 -0.000 0.000 0.325 139 H C 1.175 176.474 175.328 -0.048 0.000 1.096 139 H CA 1.049 57.040 56.048 -0.095 0.000 1.108 139 H CB -1.012 28.694 29.762 -0.094 0.000 1.590 139 H HN 0.432 nan 8.280 nan 0.000 0.399 140 K N 0.570 120.973 120.400 0.006 0.000 2.358 140 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 140 K C 0.204 176.828 176.600 0.039 0.000 1.030 140 K CA -0.073 56.231 56.287 0.027 0.000 1.097 140 K CB 0.987 33.495 32.500 0.013 0.000 0.862 140 K HN 0.293 nan 8.250 nan 0.000 0.534 141 L N 2.082 123.325 121.223 0.033 0.000 2.350 141 L HA 0.215 4.554 4.340 -0.000 0.000 0.275 141 L C 0.505 177.448 176.870 0.121 0.000 1.099 141 L CA -0.366 54.513 54.840 0.064 0.000 0.808 141 L CB 0.724 42.801 42.059 0.030 0.000 1.149 141 L HN 0.124 nan 8.230 nan 0.000 0.442 142 E N 0.986 121.264 120.200 0.131 0.000 2.404 142 E HA -0.050 4.300 4.350 -0.000 0.000 0.261 142 E C -1.014 175.728 176.600 0.236 0.000 1.074 142 E CA -0.072 56.427 56.400 0.164 0.000 0.917 142 E CB 0.678 30.457 29.700 0.132 0.000 0.965 142 E HN 0.349 nan 8.360 nan 0.000 0.433 143 Y N 3.956 124.323 120.300 0.112 0.000 2.736 143 Y HA 0.115 4.665 4.550 -0.000 0.000 0.339 143 Y C -0.858 175.129 175.900 0.145 0.000 1.301 143 Y CA -0.405 57.777 58.100 0.136 0.000 1.676 143 Y CB -0.771 37.748 38.460 0.099 0.000 1.725 143 Y HN 0.469 nan 8.280 nan 0.000 0.466 144 N N 0.552 119.295 118.700 0.071 0.000 3.243 144 N HA 0.452 5.192 4.740 -0.000 0.000 0.280 144 N C -2.288 173.343 175.510 0.201 0.000 1.545 144 N CA -1.005 52.092 53.050 0.077 0.000 0.854 144 N CB 1.486 40.031 38.487 0.096 0.000 1.612 144 N HN 0.103 nan 8.380 nan 0.000 0.577 145 Y N -0.937 119.378 120.300 0.026 0.000 2.521 145 Y HA 0.449 4.999 4.550 -0.000 0.000 0.332 145 Y C -1.376 174.541 175.900 0.029 0.000 1.121 145 Y CA -0.755 57.387 58.100 0.070 0.000 1.037 145 Y CB 1.723 40.221 38.460 0.064 0.000 1.330 145 Y HN 0.597 nan 8.280 nan 0.000 0.452 146 N N 1.039 119.640 118.700 -0.165 0.000 2.478 146 N HA 0.464 5.204 4.740 -0.000 0.000 0.275 146 N C -1.082 174.222 175.510 -0.343 0.000 1.221 146 N CA -0.363 52.541 53.050 -0.242 0.000 0.979 146 N CB 1.487 39.764 38.487 -0.350 0.000 1.202 146 N HN 0.566 nan 8.380 nan 0.000 0.564 147 S N -0.560 114.901 115.700 -0.399 0.000 2.541 147 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 147 S C -0.651 173.594 174.600 -0.591 0.000 1.196 147 S CA -0.615 57.399 58.200 -0.310 0.000 1.062 147 S CB 1.028 64.150 63.200 -0.130 0.000 1.009 147 S HN 0.528 nan 8.310 nan 0.000 0.502 148 H N 0.142 119.186 119.070 -0.043 0.000 2.908 148 H HA 0.535 5.091 4.556 -0.000 0.000 0.350 148 H C -0.653 174.600 175.328 -0.124 0.000 1.217 148 H CA -0.867 55.130 56.048 -0.086 0.000 1.168 148 H CB 1.371 31.063 29.762 -0.117 0.000 1.891 148 H HN 0.670 nan 8.280 nan 0.000 0.566 149 N N 0.210 118.889 118.700 -0.035 0.000 2.372 149 N HA 0.377 5.117 4.740 -0.000 0.000 0.285 149 N C -1.490 173.766 175.510 -0.423 0.000 1.008 149 N CA -0.454 52.441 53.050 -0.259 0.000 0.880 149 N CB 2.173 40.370 38.487 -0.482 0.000 1.239 149 N HN 0.051 nan 8.380 nan 0.000 0.484 150 V N 3.735 123.387 119.914 -0.436 0.000 2.350 150 V HA 0.275 4.395 4.120 -0.000 0.000 0.276 150 V C -0.813 175.098 176.094 -0.306 0.000 1.028 150 V CA -0.465 61.602 62.300 -0.388 0.000 0.860 150 V CB 0.071 31.592 31.823 -0.504 0.000 0.990 150 V HN 0.545 nan 8.190 nan 0.000 0.453 151 Y N 5.170 125.534 120.300 0.107 0.000 2.320 151 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 151 Y C 0.309 176.218 175.900 0.015 0.000 1.055 151 Y CA -0.495 57.642 58.100 0.061 0.000 1.143 151 Y CB 1.192 39.681 38.460 0.047 0.000 1.193 151 Y HN 0.437 nan 8.280 nan 0.000 0.477 152 I N 5.473 126.044 120.570 0.003 0.000 2.433 152 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 152 I C -0.447 175.636 176.117 -0.056 0.000 1.001 152 I CA -0.829 60.414 61.300 -0.095 0.000 1.119 152 I CB 1.490 39.284 38.000 -0.344 0.000 1.289 152 I HN 0.594 nan 8.210 nan 0.000 0.438 153 M N 4.343 123.934 119.600 -0.016 0.000 2.593 153 M HA 0.871 5.351 4.480 -0.000 0.000 0.290 153 M C -1.109 175.178 176.300 -0.021 0.000 1.244 153 M CA -0.743 54.566 55.300 0.015 0.000 0.857 153 M CB 2.178 34.797 32.600 0.033 0.000 1.738 153 M HN 0.482 nan 8.290 nan 0.000 0.461 154 A N 0.762 123.586 122.820 0.006 0.000 2.351 154 A HA 0.434 4.754 4.320 -0.000 0.000 0.257 154 A C -0.666 176.894 177.584 -0.040 0.000 1.087 154 A CA -0.187 51.828 52.037 -0.036 0.000 0.798 154 A CB 0.285 19.295 19.000 0.016 0.000 1.033 154 A HN 0.853 nan 8.150 nan 0.000 0.488 155 D N 0.855 121.212 120.400 -0.070 0.000 2.441 155 D HA 0.261 4.901 4.640 -0.000 0.000 0.287 155 D C 0.767 177.049 176.300 -0.030 0.000 1.198 155 D CA -0.416 53.556 54.000 -0.046 0.000 0.894 155 D CB 0.771 41.535 40.800 -0.060 0.000 1.070 155 D HN 0.408 nan 8.370 nan 0.000 0.499 156 K N 0.747 121.142 120.400 -0.009 0.000 2.074 156 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 156 K C 1.696 178.303 176.600 0.011 0.000 1.048 156 K CA 1.676 57.967 56.287 0.006 0.000 0.926 156 K CB 0.149 32.657 32.500 0.013 0.000 0.713 156 K HN 0.415 nan 8.250 nan 0.000 0.444 157 Q N -0.838 118.968 119.800 0.009 0.000 2.297 157 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 157 Q C 1.238 177.247 176.000 0.016 0.000 0.962 157 Q CA 1.019 56.829 55.803 0.013 0.000 0.879 157 Q CB 0.133 28.877 28.738 0.010 0.000 0.947 157 Q HN 0.032 nan 8.270 nan 0.000 0.462 158 K N 0.273 120.680 120.400 0.011 0.000 2.374 158 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 158 K C -0.048 176.570 176.600 0.031 0.000 1.023 158 K CA -0.027 56.271 56.287 0.018 0.000 1.103 158 K CB 0.328 32.832 32.500 0.007 0.000 0.848 158 K HN 0.034 nan 8.250 nan 0.000 0.528 159 N N -0.129 118.590 118.700 0.031 0.000 2.721 159 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 159 N C -0.309 175.252 175.510 0.084 0.000 1.072 159 N CA 1.125 54.212 53.050 0.062 0.000 0.710 159 N CB -1.044 37.492 38.487 0.083 0.000 0.993 159 N HN 0.405 nan 8.380 nan 0.000 0.547 160 G N -1.147 107.627 108.800 -0.043 0.000 3.085 160 G HA2 0.742 4.702 3.960 -0.000 0.000 0.264 160 G HA3 0.742 4.702 3.960 -0.000 0.000 0.264 160 G C -0.578 174.047 174.900 -0.459 0.000 1.206 160 G CA -0.252 44.674 45.100 -0.290 0.000 0.809 160 G HN 0.522 nan 8.290 nan 0.000 0.592 161 I N -2.357 117.840 120.570 -0.621 0.000 2.934 161 I HA 0.729 4.899 4.170 -0.000 0.000 0.306 161 I C -1.201 174.778 176.117 -0.231 0.000 1.110 161 I CA -1.222 59.812 61.300 -0.443 0.000 1.019 161 I CB 2.668 40.291 38.000 -0.628 0.000 1.227 161 I HN 0.243 nan 8.210 nan 0.000 0.434 162 K N 3.795 124.127 120.400 -0.114 0.000 2.270 162 K HA 0.786 5.106 4.320 -0.000 0.000 0.255 162 K C -1.350 175.264 176.600 0.023 0.000 0.936 162 K CA -0.900 55.377 56.287 -0.017 0.000 0.809 162 K CB 2.960 35.472 32.500 0.020 0.000 1.131 162 K HN 0.501 nan 8.250 nan 0.000 0.427 163 V N 1.966 121.930 119.914 0.085 0.000 2.760 163 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 163 V C -0.727 175.459 176.094 0.153 0.000 1.077 163 V CA -1.016 61.381 62.300 0.162 0.000 0.910 163 V CB 2.095 34.066 31.823 0.246 0.000 1.008 163 V HN 0.803 nan 8.190 nan 0.000 0.424 164 N N 3.074 121.886 118.700 0.187 0.000 2.242 164 N HA 0.839 5.579 4.740 -0.000 0.000 0.292 164 N C -1.433 174.205 175.510 0.213 0.000 1.125 164 N CA -0.243 52.810 53.050 0.004 0.000 0.783 164 N CB 3.278 41.733 38.487 -0.052 0.000 1.558 164 N HN 0.731 nan 8.380 nan 0.000 0.472 165 F N -1.533 118.363 119.950 -0.090 0.000 2.890 165 F HA 0.425 4.952 4.527 -0.000 0.000 0.326 165 F C -1.933 173.775 175.800 -0.152 0.000 1.143 165 F CA -1.125 56.840 58.000 -0.057 0.000 0.906 165 F CB 0.907 39.852 39.000 -0.092 0.000 1.303 165 F HN 0.103 nan 8.300 nan 0.000 0.447 166 K N 2.822 123.227 120.400 0.007 0.000 2.545 166 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 166 K C -1.158 175.343 176.600 -0.165 0.000 0.948 166 K CA -0.698 55.520 56.287 -0.115 0.000 0.827 166 K CB 1.912 34.372 32.500 -0.067 0.000 1.128 166 K HN 0.482 nan 8.250 nan 0.000 0.429 167 I N 2.791 123.152 120.570 -0.348 0.000 2.575 167 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 167 I C 0.430 176.338 176.117 -0.348 0.000 1.085 167 I CA -0.218 60.698 61.300 -0.640 0.000 1.403 167 I CB 0.773 38.352 38.000 -0.701 0.000 1.409 167 I HN 0.467 nan 8.210 nan 0.000 0.557 168 R N 5.108 125.526 120.500 -0.137 0.000 2.215 168 R HA 0.343 4.683 4.340 -0.000 0.000 0.337 168 R C -0.848 175.338 176.300 -0.190 0.000 1.010 168 R CA -0.543 55.507 56.100 -0.083 0.000 0.871 168 R CB 0.530 30.843 30.300 0.022 0.000 1.134 168 R HN 0.547 nan 8.270 nan 0.000 0.477 169 H N 1.539 120.614 119.070 0.008 0.000 2.556 169 H HA 0.181 4.737 4.556 -0.000 0.000 0.310 169 H C -0.205 175.141 175.328 0.030 0.000 1.057 169 H CA -0.771 55.282 56.048 0.008 0.000 1.264 169 H CB 0.812 30.624 29.762 0.083 0.000 1.404 169 H HN 0.302 nan 8.280 nan 0.000 0.462 170 N N 3.141 121.922 118.700 0.134 0.000 2.492 170 N HA 0.016 4.756 4.740 -0.000 0.000 0.262 170 N C -0.118 175.455 175.510 0.105 0.000 1.202 170 N CA 0.109 53.217 53.050 0.096 0.000 0.926 170 N CB 0.663 39.193 38.487 0.072 0.000 1.078 170 N HN 0.448 nan 8.380 nan 0.000 0.454 171 I N 1.176 121.795 120.570 0.082 0.000 2.793 171 I HA 0.080 4.250 4.170 -0.000 0.000 0.313 171 I C 1.898 178.053 176.117 0.062 0.000 0.998 171 I CA -0.513 60.831 61.300 0.072 0.000 1.140 171 I CB 1.077 39.114 38.000 0.063 0.000 1.327 171 I HN 0.640 nan 8.210 nan 0.000 0.491 172 E N 1.546 121.780 120.200 0.057 0.000 2.401 172 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 172 E C 0.226 176.851 176.600 0.042 0.000 1.023 172 E CA 1.109 57.540 56.400 0.052 0.000 0.859 172 E CB -0.122 29.607 29.700 0.049 0.000 0.780 172 E HN 0.685 nan 8.360 nan 0.000 0.523 173 D N -0.455 119.968 120.400 0.039 0.000 2.363 173 D HA 0.119 4.759 4.640 -0.000 0.000 0.214 173 D C 1.302 177.621 176.300 0.031 0.000 1.093 173 D CA 0.414 54.433 54.000 0.032 0.000 0.837 173 D CB 0.554 41.371 40.800 0.028 0.000 0.948 173 D HN 0.304 nan 8.370 nan 0.000 0.507 174 G N 0.181 109.002 108.800 0.035 0.000 2.194 174 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 174 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 174 G C 0.469 175.388 174.900 0.032 0.000 0.987 174 G CA 0.332 45.452 45.100 0.032 0.000 0.635 174 G HN 0.805 nan 8.290 nan 0.000 0.520 175 S N -0.894 114.828 115.700 0.036 0.000 2.655 175 S HA 0.782 5.252 4.470 -0.000 0.000 0.265 175 S C 0.042 174.671 174.600 0.048 0.000 1.240 175 S CA -0.095 58.127 58.200 0.037 0.000 0.986 175 S CB 2.416 65.639 63.200 0.037 0.000 0.985 175 S HN 1.051 nan 8.310 nan 0.000 0.562 176 V N 1.785 121.729 119.914 0.050 0.000 2.604 176 V HA 0.474 4.593 4.120 -0.000 0.000 0.305 176 V C -0.569 175.575 176.094 0.083 0.000 1.043 176 V CA -0.640 61.698 62.300 0.063 0.000 0.888 176 V CB 1.599 33.447 31.823 0.042 0.000 0.995 176 V HN 0.943 nan 8.190 nan 0.000 0.429 177 Q N 3.952 123.829 119.800 0.129 0.000 2.331 177 Q HA 0.479 4.819 4.340 -0.000 0.000 0.257 177 Q C -1.195 174.911 176.000 0.177 0.000 0.957 177 Q CA -0.273 55.635 55.803 0.175 0.000 0.923 177 Q CB 1.131 30.010 28.738 0.235 0.000 1.212 177 Q HN 0.518 nan 8.270 nan 0.000 0.443 178 L N 2.899 124.191 121.223 0.116 0.000 2.371 178 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 178 L C -0.225 176.653 176.870 0.014 0.000 1.124 178 L CA -0.093 54.773 54.840 0.044 0.000 0.816 178 L CB 1.126 43.198 42.059 0.022 0.000 1.129 178 L HN 0.793 nan 8.230 nan 0.000 0.448 179 A N 2.299 125.054 122.820 -0.109 0.000 2.545 179 A HA 0.386 4.706 4.320 -0.000 0.000 0.300 179 A C -0.668 176.817 177.584 -0.164 0.000 1.252 179 A CA -0.647 51.191 52.037 -0.332 0.000 0.753 179 A CB 0.147 18.835 19.000 -0.520 0.000 1.144 179 A HN 0.590 nan 8.150 nan 0.000 0.457 180 D N 1.483 121.804 120.400 -0.132 0.000 2.348 180 D HA 0.286 4.926 4.640 -0.000 0.000 0.253 180 D C -0.598 175.595 176.300 -0.178 0.000 1.161 180 D CA 0.603 54.544 54.000 -0.098 0.000 0.876 180 D CB 0.348 41.175 40.800 0.046 0.000 1.160 180 D HN 0.538 nan 8.370 nan 0.000 0.459 181 H N 2.944 121.622 119.070 -0.653 0.000 2.541 181 H HA 0.269 4.824 4.556 -0.000 0.000 0.316 181 H C -0.744 174.155 175.328 -0.715 0.000 1.043 181 H CA -0.316 55.304 56.048 -0.713 0.000 1.232 181 H CB 0.328 29.286 29.762 -1.340 0.000 1.406 181 H HN 0.291 nan 8.280 nan 0.000 0.469 182 Y N 2.032 122.274 120.300 -0.098 0.000 2.342 182 Y HA 0.285 4.835 4.550 -0.000 0.000 0.338 182 Y C 0.355 176.253 175.900 -0.003 0.000 0.965 182 Y CA -0.525 57.568 58.100 -0.012 0.000 1.159 182 Y CB 1.271 39.776 38.460 0.075 0.000 1.157 182 Y HN 0.555 nan 8.280 nan 0.000 0.486 183 Q N 2.146 122.022 119.800 0.127 0.000 2.397 183 Q HA 0.621 4.961 4.340 -0.000 0.000 0.275 183 Q C -1.687 174.384 176.000 0.119 0.000 1.090 183 Q CA -0.809 55.076 55.803 0.136 0.000 0.809 183 Q CB 2.584 31.436 28.738 0.191 0.000 1.362 183 Q HN 0.511 nan 8.270 nan 0.000 0.431 184 Q N 3.057 122.919 119.800 0.103 0.000 2.331 184 Q HA 0.507 4.847 4.340 -0.000 0.000 0.272 184 Q C -1.994 174.040 176.000 0.055 0.000 1.062 184 Q CA -0.558 55.276 55.803 0.052 0.000 0.806 184 Q CB 2.159 30.928 28.738 0.052 0.000 1.312 184 Q HN 0.908 nan 8.270 nan 0.000 0.431 185 N N 1.577 120.253 118.700 -0.040 0.000 2.258 185 N HA 0.676 5.416 4.740 -0.000 0.000 0.299 185 N C -1.106 174.385 175.510 -0.030 0.000 1.047 185 N CA -0.254 52.801 53.050 0.008 0.000 0.814 185 N CB 2.404 40.803 38.487 -0.147 0.000 1.413 185 N HN 0.878 nan 8.380 nan 0.000 0.478 186 T N -1.536 113.141 114.554 0.204 0.000 2.912 186 T HA 0.482 4.832 4.350 -0.000 0.000 0.299 186 T C -3.152 171.775 174.700 0.379 0.000 1.052 186 T CA -2.050 60.194 62.100 0.239 0.000 0.996 186 T CB 2.242 71.197 68.868 0.145 0.000 1.070 186 T HN 0.127 nan 8.240 nan 0.000 0.465 187 P HA 0.366 nan 4.420 nan 0.000 0.276 187 P C 0.625 178.033 177.300 0.181 0.000 1.230 187 P CA -0.505 62.754 63.100 0.266 0.000 0.776 187 P CB 0.813 32.616 31.700 0.172 0.000 0.888 188 I N 1.250 121.914 120.570 0.156 0.000 2.333 188 I HA -0.015 4.155 4.170 -0.000 0.000 0.246 188 I C 1.622 177.786 176.117 0.079 0.000 1.106 188 I CA 1.001 62.367 61.300 0.109 0.000 1.411 188 I CB -0.519 37.534 38.000 0.089 0.000 1.082 188 I HN 0.436 nan 8.210 nan 0.000 0.420 189 G N 0.647 109.488 108.800 0.070 0.000 2.599 189 G HA2 0.027 3.987 3.960 -0.000 0.000 0.264 189 G HA3 0.027 3.987 3.960 -0.000 0.000 0.264 189 G C 0.530 175.456 174.900 0.044 0.000 1.200 189 G CA -0.116 45.012 45.100 0.048 0.000 0.896 189 G HN 0.341 nan 8.290 nan 0.000 0.536 190 D N 0.301 120.720 120.400 0.031 0.000 2.123 190 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 190 D C 1.558 177.870 176.300 0.019 0.000 0.976 190 D CA 0.758 54.773 54.000 0.025 0.000 0.831 190 D CB -0.595 40.216 40.800 0.018 0.000 0.974 190 D HN 0.473 nan 8.370 nan 0.000 0.469 191 G N 2.531 111.337 108.800 0.011 0.000 2.630 191 G HA2 0.244 4.204 3.960 -0.000 0.000 0.236 191 G HA3 0.244 4.204 3.960 -0.000 0.000 0.236 191 G C -2.043 172.856 174.900 -0.001 0.000 1.248 191 G CA -0.646 44.454 45.100 0.001 0.000 0.844 191 G HN 0.099 nan 8.290 nan 0.000 0.588 192 P HA 0.291 nan 4.420 nan 0.000 0.271 192 P C 0.010 177.292 177.300 -0.029 0.000 1.216 192 P CA -0.162 62.933 63.100 -0.008 0.000 0.776 192 P CB 1.327 33.020 31.700 -0.012 0.000 0.881 193 V N 0.471 120.371 119.914 -0.023 0.000 3.155 193 V HA 0.589 4.709 4.120 -0.000 0.000 0.313 193 V C -0.564 175.508 176.094 -0.036 0.000 1.162 193 V CA -1.293 60.964 62.300 -0.071 0.000 1.048 193 V CB 1.581 33.349 31.823 -0.092 0.000 1.092 193 V HN 0.275 nan 8.190 nan 0.000 0.447 194 L N 1.835 123.021 121.223 -0.062 0.000 2.282 194 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 194 L C -0.594 176.323 176.870 0.078 0.000 1.033 194 L CA -0.354 54.464 54.840 -0.036 0.000 0.807 194 L CB 1.364 43.350 42.059 -0.121 0.000 1.209 194 L HN 0.497 nan 8.230 nan 0.000 0.423 195 L N 5.803 127.065 121.223 0.065 0.000 2.275 195 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 195 L C -2.015 174.910 176.870 0.092 0.000 1.046 195 L CA -1.644 53.249 54.840 0.089 0.000 0.805 195 L CB 1.513 43.609 42.059 0.062 0.000 1.193 195 L HN 0.398 nan 8.230 nan 0.000 0.426 196 P HA 0.314 nan 4.420 nan 0.000 0.283 196 P C -1.304 176.204 177.300 0.347 0.000 1.271 196 P CA -0.713 62.582 63.100 0.325 0.000 0.841 196 P CB 1.355 33.297 31.700 0.402 0.000 1.122 197 D N 0.369 121.059 120.400 0.483 0.000 2.358 197 D HA 0.159 4.799 4.640 -0.000 0.000 0.244 197 D C 0.255 176.713 176.300 0.263 0.000 1.163 197 D CA 0.098 54.259 54.000 0.268 0.000 0.945 197 D CB 0.106 41.049 40.800 0.238 0.000 1.152 197 D HN 0.232 nan 8.370 nan 0.000 0.451 198 N N 1.411 120.231 118.700 0.201 0.000 2.395 198 N HA 0.109 4.849 4.740 -0.000 0.000 0.246 198 N C 0.124 175.794 175.510 0.267 0.000 1.246 198 N CA 0.512 53.679 53.050 0.195 0.000 0.879 198 N CB 0.277 38.852 38.487 0.147 0.000 1.098 198 N HN 0.479 nan 8.380 nan 0.000 0.444 199 H N -1.599 117.555 119.070 0.141 0.000 2.849 199 H HA 0.304 4.859 4.556 -0.000 0.000 0.271 199 H C -1.434 174.004 175.328 0.185 0.000 1.461 199 H CA -0.882 55.224 56.048 0.097 0.000 1.146 199 H CB 0.407 30.131 29.762 -0.064 0.000 1.834 199 H HN 0.573 nan 8.280 nan 0.000 0.555 200 Y N -0.208 120.079 120.300 -0.021 0.000 2.609 200 Y HA 0.750 5.300 4.550 -0.000 0.000 0.342 200 Y C -1.606 174.205 175.900 -0.148 0.000 1.058 200 Y CA -1.409 56.550 58.100 -0.236 0.000 1.055 200 Y CB 1.560 39.757 38.460 -0.438 0.000 1.292 200 Y HN 0.538 nan 8.280 nan 0.000 0.476 201 L N 2.128 123.280 121.223 -0.118 0.000 2.334 201 L HA 0.620 4.960 4.340 -0.000 0.000 0.276 201 L C -0.239 176.597 176.870 -0.056 0.000 1.014 201 L CA -1.092 53.659 54.840 -0.148 0.000 0.815 201 L CB 2.095 44.077 42.059 -0.128 0.000 1.268 201 L HN 0.791 nan 8.230 nan 0.000 0.428 202 S N 1.063 116.738 115.700 -0.042 0.000 2.437 202 S HA 0.639 5.109 4.470 -0.000 0.000 0.305 202 S C -0.297 174.298 174.600 -0.008 0.000 1.109 202 S CA -0.481 57.730 58.200 0.017 0.000 1.099 202 S CB 0.803 64.029 63.200 0.043 0.000 1.004 202 S HN 0.707 nan 8.310 nan 0.000 0.475 203 T N 2.494 117.047 114.554 -0.001 0.000 2.932 203 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 203 T C -0.894 173.848 174.700 0.070 0.000 1.039 203 T CA -0.797 61.323 62.100 0.033 0.000 1.024 203 T CB 1.557 70.440 68.868 0.025 0.000 1.090 203 T HN 0.629 nan 8.240 nan 0.000 0.496 204 Q N 0.483 120.354 119.800 0.119 0.000 2.345 204 Q HA 0.635 4.975 4.340 -0.000 0.000 0.275 204 Q C -1.537 174.548 176.000 0.142 0.000 1.063 204 Q CA -0.935 54.951 55.803 0.138 0.000 0.819 204 Q CB 2.806 31.639 28.738 0.158 0.000 1.356 204 Q HN 0.811 nan 8.270 nan 0.000 0.418 205 S N 0.676 116.458 115.700 0.137 0.000 2.548 205 S HA 0.756 5.226 4.470 -0.000 0.000 0.276 205 S C -1.423 173.200 174.600 0.038 0.000 1.129 205 S CA -0.721 57.497 58.200 0.031 0.000 0.931 205 S CB 1.815 64.927 63.200 -0.146 0.000 1.068 205 S HN 0.641 nan 8.310 nan 0.000 0.480 206 A N 3.381 126.201 122.820 0.000 0.000 2.303 206 A HA 0.811 5.131 4.320 -0.000 0.000 0.320 206 A C -0.716 176.838 177.584 -0.050 0.000 1.192 206 A CA -0.630 51.408 52.037 0.003 0.000 0.821 206 A CB 0.341 19.358 19.000 0.028 0.000 1.188 206 A HN 0.777 nan 8.150 nan 0.000 0.492 207 L N 2.309 123.476 121.223 -0.094 0.000 2.331 207 L HA 0.795 5.135 4.340 -0.000 0.000 0.275 207 L C 0.473 177.333 176.870 -0.017 0.000 1.022 207 L CA -0.432 54.296 54.840 -0.187 0.000 0.812 207 L CB 1.818 43.513 42.059 -0.606 0.000 1.257 207 L HN 0.932 nan 8.230 nan 0.000 0.435 208 S N 0.826 116.587 115.700 0.103 0.000 2.703 208 S HA 0.653 5.122 4.470 -0.000 0.000 0.273 208 S C -1.469 173.222 174.600 0.151 0.000 1.178 208 S CA -1.156 57.160 58.200 0.194 0.000 0.838 208 S CB 2.348 65.601 63.200 0.088 0.000 1.178 208 S HN 0.395 nan 8.310 nan 0.000 0.494 209 K N 0.782 121.237 120.400 0.091 0.000 2.328 209 K HA 0.533 4.852 4.320 -0.000 0.000 0.246 209 K C -1.681 175.028 176.600 0.181 0.000 0.955 209 K CA -0.539 55.798 56.287 0.084 0.000 0.817 209 K CB 1.762 34.249 32.500 -0.022 0.000 1.208 209 K HN 0.794 nan 8.250 nan 0.000 0.432 210 D N 3.056 123.678 120.400 0.370 0.000 2.313 210 D HA 0.149 4.789 4.640 -0.000 0.000 0.239 210 D C -1.449 174.863 176.300 0.021 0.000 1.142 210 D CA -2.062 51.972 54.000 0.058 0.000 0.847 210 D CB 1.251 41.965 40.800 -0.144 0.000 1.082 210 D HN 0.094 nan 8.370 nan 0.000 0.480 211 P HA -0.074 nan 4.420 nan 0.000 0.226 211 P C 0.183 177.466 177.300 -0.029 0.000 1.153 211 P CA 0.768 63.867 63.100 -0.001 0.000 0.777 211 P CB 0.311 32.010 31.700 -0.003 0.000 0.794 212 N N -0.576 118.088 118.700 -0.060 0.000 2.412 212 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 212 N C 0.426 175.874 175.510 -0.102 0.000 1.101 212 N CA -0.058 52.949 53.050 -0.072 0.000 0.881 212 N CB 0.025 38.467 38.487 -0.075 0.000 0.969 212 N HN 0.097 nan 8.380 nan 0.000 0.459 213 E N 1.243 121.344 120.200 -0.165 0.000 2.146 213 E HA 0.168 4.518 4.350 -0.000 0.000 0.282 213 E C 0.093 176.607 176.600 -0.143 0.000 0.989 213 E CA -0.155 56.092 56.400 -0.256 0.000 0.799 213 E CB 0.852 30.143 29.700 -0.682 0.000 1.088 213 E HN -0.025 nan 8.360 nan 0.000 0.397 214 K N 3.054 123.407 120.400 -0.079 0.000 2.323 214 K HA 0.175 4.495 4.320 -0.000 0.000 0.197 214 K C 0.325 176.945 176.600 0.035 0.000 1.043 214 K CA 0.125 56.406 56.287 -0.009 0.000 0.997 214 K CB 0.361 32.856 32.500 -0.008 0.000 0.807 214 K HN 0.336 nan 8.250 nan 0.000 0.497 215 R N 1.524 122.037 120.500 0.021 0.000 2.637 215 R HA 0.033 4.372 4.340 -0.000 0.000 0.269 215 R C -0.109 176.333 176.300 0.237 0.000 1.089 215 R CA -0.505 55.655 56.100 0.100 0.000 1.177 215 R CB 0.275 30.623 30.300 0.080 0.000 1.091 215 R HN -0.055 nan 8.270 nan 0.000 0.540 216 D N 1.694 122.248 120.400 0.257 0.000 2.417 216 D HA -0.003 4.637 4.640 -0.000 0.000 0.250 216 D C -0.487 176.102 176.300 0.482 0.000 1.166 216 D CA 0.703 54.920 54.000 0.363 0.000 0.881 216 D CB 0.342 41.347 40.800 0.343 0.000 1.164 216 D HN 0.531 nan 8.370 nan 0.000 0.467 217 H N 1.459 120.543 119.070 0.024 0.000 2.918 217 H HA 0.528 5.083 4.556 -0.000 0.000 0.303 217 H C -1.582 173.120 175.328 -1.042 0.000 1.380 217 H CA -1.123 54.683 56.048 -0.403 0.000 1.134 217 H CB 0.862 30.512 29.762 -0.187 0.000 1.842 217 H HN 0.437 nan 8.280 nan 0.000 0.533 218 M N 1.776 120.771 119.600 -1.009 0.000 2.433 218 M HA 0.499 4.979 4.480 -0.000 0.000 0.290 218 M C -2.078 174.139 176.300 -0.139 0.000 1.173 218 M CA -0.796 54.104 55.300 -0.666 0.000 0.905 218 M CB 2.393 34.556 32.600 -0.728 0.000 1.692 218 M HN 0.384 nan 8.290 nan 0.000 0.462 219 V N 4.771 124.669 119.914 -0.026 0.000 2.435 219 V HA 0.667 4.787 4.120 -0.000 0.000 0.290 219 V C -1.057 175.042 176.094 0.009 0.000 1.030 219 V CA -0.697 61.599 62.300 -0.005 0.000 0.881 219 V CB 1.607 33.433 31.823 0.006 0.000 0.983 219 V HN 0.774 nan 8.190 nan 0.000 0.445 220 L N 5.961 127.187 121.223 0.005 0.000 2.408 220 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 220 L C -1.302 175.537 176.870 -0.053 0.000 0.986 220 L CA -0.290 54.560 54.840 0.016 0.000 0.820 220 L CB 1.837 44.000 42.059 0.174 0.000 1.303 220 L HN 0.653 nan 8.230 nan 0.000 0.411 221 L N 3.331 124.507 121.223 -0.079 0.000 2.408 221 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 221 L C -1.117 175.659 176.870 -0.156 0.000 0.986 221 L CA -0.000 54.750 54.840 -0.149 0.000 0.820 221 L CB 2.072 44.041 42.059 -0.150 0.000 1.303 221 L HN 0.683 nan 8.230 nan 0.000 0.411 222 E N 3.069 123.129 120.200 -0.233 0.000 2.343 222 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 222 E C -1.722 174.710 176.600 -0.280 0.000 0.895 222 E CA -0.544 55.766 56.400 -0.150 0.000 0.767 222 E CB 2.718 32.375 29.700 -0.072 0.000 1.248 222 E HN 0.442 nan 8.360 nan 0.000 0.440 223 F N 0.231 120.189 119.950 0.013 0.000 2.518 223 F HA 0.659 5.186 4.527 -0.000 0.000 0.323 223 F C -0.395 175.411 175.800 0.009 0.000 1.129 223 F CA -0.838 57.177 58.000 0.024 0.000 0.920 223 F CB 2.137 41.152 39.000 0.025 0.000 1.160 223 F HN 0.242 nan 8.300 nan 0.000 0.440 224 V N 2.482 122.512 119.914 0.194 0.000 2.577 224 V HA 0.644 4.763 4.120 -0.000 0.000 0.303 224 V C -0.618 175.497 176.094 0.034 0.000 1.042 224 V CA -0.569 61.776 62.300 0.075 0.000 0.872 224 V CB 2.218 34.055 31.823 0.022 0.000 0.998 224 V HN 0.794 nan 8.190 nan 0.000 0.423 225 T N 3.400 117.932 114.554 -0.036 0.000 2.886 225 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 225 T C -0.022 174.531 174.700 -0.244 0.000 1.012 225 T CA -0.293 61.739 62.100 -0.113 0.000 0.982 225 T CB 1.899 70.722 68.868 -0.074 0.000 1.018 225 T HN 0.954 nan 8.240 nan 0.000 0.451 226 A N 1.961 124.522 122.820 -0.431 0.000 2.322 226 A HA 0.925 5.245 4.320 -0.000 0.000 0.269 226 A C 0.199 177.497 177.584 -0.478 0.000 1.094 226 A CA -0.281 51.417 52.037 -0.564 0.000 0.807 226 A CB 0.221 18.536 19.000 -1.141 0.000 1.047 226 A HN 1.268 nan 8.150 nan 0.000 0.487 227 A N -0.878 121.591 122.820 -0.585 0.000 2.581 227 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 227 A C 0.493 177.716 177.584 -0.601 0.000 1.119 227 A CA 0.023 51.713 52.037 -0.579 0.000 0.670 227 A CB 0.296 18.902 19.000 -0.656 0.000 1.280 227 A HN 2.642 nan 8.150 nan 0.000 0.425 228 G N -1.257 107.379 108.800 -0.274 0.000 2.184 228 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.206 228 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.206 228 G C -0.137 174.776 174.900 0.021 0.000 0.995 228 G CA 0.204 45.300 45.100 -0.008 0.000 0.651 228 G HN 1.024 nan 8.290 nan 0.000 0.511 229 I N 1.748 122.274 120.570 -0.073 0.000 2.436 229 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 229 I C 1.043 177.133 176.117 -0.044 0.000 1.010 229 I CA 0.023 61.225 61.300 -0.163 0.000 1.098 229 I CB 2.179 39.891 38.000 -0.481 0.000 1.266 229 I HN 0.184 nan 8.210 nan 0.000 0.434 230 T N 0.586 115.134 114.554 -0.010 0.000 3.170 230 T HA 0.235 4.585 4.350 -0.000 0.000 0.288 230 T C 0.313 175.049 174.700 0.060 0.000 0.992 230 T CA -0.315 61.821 62.100 0.061 0.000 0.909 230 T CB -0.333 68.560 68.868 0.042 0.000 1.133 230 T HN 0.601 nan 8.240 nan 0.000 0.530 231 H N 0.000 119.118 119.070 0.079 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 56.091 56.048 0.071 0.000 1.023 231 H CB 0.000 29.795 29.762 0.055 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496