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 2qbc_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.344 174.600 -0.426 0.000 1.055 1 S CA 0.000 57.482 58.200 -1.197 0.000 1.107 1 S CB 0.000 62.555 63.200 -1.075 0.000 0.593 2 R N -0.197 120.133 120.500 -0.284 0.000 3.736 2 R HA -0.316 4.024 4.340 -0.000 0.000 0.347 2 R C 1.771 178.037 176.300 -0.056 0.000 0.518 2 R CA 2.661 58.685 56.100 -0.127 0.000 1.088 2 R CB -2.131 28.095 30.300 -0.122 0.000 0.808 2 R HN 0.959 nan 8.270 nan 0.000 0.532 3 V N -1.868 118.013 119.914 -0.056 0.000 2.867 3 V HA -0.029 4.091 4.120 -0.000 0.000 0.260 3 V C 1.895 178.005 176.094 0.027 0.000 1.099 3 V CA 2.328 64.618 62.300 -0.017 0.000 1.122 3 V CB -0.612 31.191 31.823 -0.034 0.000 0.708 3 V HN 0.613 nan 8.190 nan 0.000 0.490 4 A N 0.333 123.181 122.820 0.047 0.000 2.030 4 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 4 A C 2.104 179.883 177.584 0.324 0.000 1.164 4 A CA 0.960 53.127 52.037 0.217 0.000 0.697 4 A CB -0.273 18.941 19.000 0.358 0.000 0.827 4 A HN 0.587 nan 8.150 nan 0.000 0.457 5 K N 0.393 120.920 120.400 0.211 0.000 2.437 5 K HA 0.388 4.708 4.320 -0.000 0.000 0.198 5 K C 0.558 177.249 176.600 0.150 0.000 1.024 5 K CA 0.158 56.579 56.287 0.223 0.000 1.148 5 K CB 0.167 32.761 32.500 0.157 0.000 0.860 5 K HN 0.433 nan 8.250 nan 0.000 0.515 6 A N 2.209 125.113 122.820 0.139 0.000 2.406 6 A HA 0.206 4.526 4.320 -0.000 0.000 0.243 6 A C -1.641 176.025 177.584 0.137 0.000 1.082 6 A CA -1.074 51.029 52.037 0.111 0.000 0.786 6 A CB 0.044 19.096 19.000 0.086 0.000 1.029 6 A HN -0.023 nan 8.150 nan 0.000 0.495 7 P HA 0.150 nan 4.420 nan 0.000 0.202 7 P C 0.786 178.159 177.300 0.121 0.000 1.027 7 P CA 1.445 64.599 63.100 0.091 0.000 0.791 7 P CB 0.155 31.893 31.700 0.064 0.000 0.612 8 V N -5.716 114.261 119.914 0.105 0.000 4.243 8 V HA -0.117 4.003 4.120 -0.000 0.000 0.207 8 V C -0.869 175.269 176.094 0.073 0.000 1.632 8 V CA 0.369 62.743 62.300 0.123 0.000 1.039 8 V CB -0.697 31.188 31.823 0.105 0.000 0.841 8 V HN 0.004 nan 8.190 nan 0.000 0.579 9 V N 1.488 121.432 119.914 0.049 0.000 3.683 9 V HA -0.172 3.948 4.120 -0.000 0.000 0.493 9 V C -0.268 175.843 176.094 0.029 0.000 0.682 9 V CA 0.962 63.283 62.300 0.035 0.000 2.008 9 V CB -0.700 31.142 31.823 0.031 0.000 2.427 9 V HN 0.539 nan 8.190 nan 0.000 0.505 10 V N 7.774 127.703 119.914 0.026 0.000 2.204 10 V HA 0.246 4.366 4.120 -0.000 0.000 0.264 10 V C -0.760 175.349 176.094 0.025 0.000 1.106 10 V CA -0.885 61.430 62.300 0.025 0.000 0.947 10 V CB 0.978 32.820 31.823 0.032 0.000 1.164 10 V HN 0.801 nan 8.190 nan 0.000 0.461 11 P HA 0.084 nan 4.420 nan 0.000 0.259 11 P C -0.083 177.224 177.300 0.012 0.000 1.353 11 P CA 0.301 63.408 63.100 0.011 0.000 0.727 11 P CB 0.405 32.106 31.700 0.003 0.000 1.300 12 A N -1.601 121.223 122.820 0.006 0.000 2.318 12 A HA 0.568 4.888 4.320 -0.000 0.000 0.324 12 A C 0.751 178.337 177.584 0.004 0.000 1.170 12 A CA 0.051 52.091 52.037 0.006 0.000 0.810 12 A CB 0.416 19.417 19.000 0.003 0.000 1.198 12 A HN 0.737 nan 8.150 nan 0.000 0.484 13 G N 0.634 109.438 108.800 0.008 0.000 2.176 13 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.253 13 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.253 13 G C 0.336 175.242 174.900 0.010 0.000 0.979 13 G CA 0.286 45.390 45.100 0.006 0.000 0.641 13 G HN 2.089 nan 8.290 nan 0.000 0.530 14 V N -0.209 119.714 119.914 0.015 0.000 2.372 14 V HA 0.555 4.675 4.120 -0.000 0.000 0.261 14 V C 1.375 177.487 176.094 0.030 0.000 1.055 14 V CA 0.195 62.506 62.300 0.018 0.000 0.930 14 V CB 0.972 32.806 31.823 0.018 0.000 1.031 14 V HN 0.344 nan 8.190 nan 0.000 0.479 15 D N 4.980 125.397 120.400 0.029 0.000 2.177 15 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 15 D C 0.639 176.973 176.300 0.056 0.000 1.002 15 D CA 2.325 56.348 54.000 0.038 0.000 0.845 15 D CB -0.071 40.748 40.800 0.031 0.000 0.960 15 D HN 0.928 nan 8.370 nan 0.000 0.447 16 V N -0.658 119.279 119.914 0.039 0.000 5.534 16 V HA -0.222 3.898 4.120 -0.000 0.000 0.325 16 V C 0.100 176.225 176.094 0.051 0.000 0.622 16 V CA 0.719 63.030 62.300 0.017 0.000 1.198 16 V CB -1.806 30.031 31.823 0.023 0.000 1.407 16 V HN 0.512 nan 8.190 nan 0.000 0.477 17 K N 2.758 123.179 120.400 0.034 0.000 2.132 17 K HA 0.944 5.264 4.320 -0.000 0.000 0.241 17 K C -0.376 176.245 176.600 0.035 0.000 1.000 17 K CA -0.537 55.777 56.287 0.045 0.000 0.911 17 K CB 1.779 34.301 32.500 0.037 0.000 1.093 17 K HN 0.742 nan 8.250 nan 0.000 0.460 18 I N 1.235 121.830 120.570 0.042 0.000 2.758 18 I HA 0.261 4.431 4.170 -0.000 0.000 0.283 18 I C -2.222 173.916 176.117 0.035 0.000 1.566 18 I CA -0.284 61.037 61.300 0.036 0.000 1.084 18 I CB 1.244 39.264 38.000 0.033 0.000 1.469 18 I HN 0.737 nan 8.210 nan 0.000 0.422 19 N N 5.815 124.533 118.700 0.030 0.000 2.640 19 N HA 0.632 5.372 4.740 -0.000 0.000 0.262 19 N C 0.392 175.917 175.510 0.025 0.000 1.174 19 N CA 0.237 53.303 53.050 0.026 0.000 0.791 19 N CB 1.916 40.417 38.487 0.023 0.000 1.279 19 N HN 1.023 nan 8.380 nan 0.000 0.535 20 G N 1.129 109.943 108.800 0.023 0.000 4.825 20 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.224 20 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.224 20 G C 0.761 175.679 174.900 0.030 0.000 1.356 20 G CA 0.648 45.762 45.100 0.024 0.000 0.966 20 G HN 0.476 nan 8.290 nan 0.000 0.690 21 Q N -0.882 118.938 119.800 0.033 0.000 2.181 21 Q HA 0.294 4.634 4.340 -0.000 0.000 0.244 21 Q C 0.945 176.972 176.000 0.044 0.000 0.745 21 Q CA 0.715 56.543 55.803 0.041 0.000 0.934 21 Q CB 1.021 29.784 28.738 0.041 0.000 1.220 21 Q HN 0.606 nan 8.270 nan 0.000 0.478 22 V N 2.903 122.839 119.914 0.036 0.000 2.655 22 V HA 0.184 4.304 4.120 -0.000 0.000 0.300 22 V C 0.427 176.545 176.094 0.041 0.000 1.044 22 V CA 0.509 62.831 62.300 0.036 0.000 1.095 22 V CB 0.440 32.280 31.823 0.029 0.000 0.952 22 V HN 0.100 nan 8.190 nan 0.000 0.485 23 I N 4.106 124.705 120.570 0.047 0.000 2.497 23 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 23 I C 0.060 176.205 176.117 0.047 0.000 1.060 23 I CA -0.211 61.118 61.300 0.050 0.000 1.071 23 I CB 2.144 40.189 38.000 0.074 0.000 1.216 23 I HN 0.767 nan 8.210 nan 0.000 0.442 24 T N 4.535 119.112 114.554 0.039 0.000 2.952 24 T HA 0.830 5.180 4.350 -0.000 0.000 0.286 24 T C -0.692 174.030 174.700 0.036 0.000 1.024 24 T CA -0.485 61.636 62.100 0.037 0.000 1.029 24 T CB 1.773 70.660 68.868 0.031 0.000 1.094 24 T HN 0.278 nan 8.240 nan 0.000 0.515 25 I N 2.424 123.015 120.570 0.035 0.000 2.534 25 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 25 I C -0.290 175.843 176.117 0.026 0.000 1.094 25 I CA -0.627 60.692 61.300 0.032 0.000 1.055 25 I CB 2.034 40.056 38.000 0.036 0.000 1.225 25 I HN 0.645 nan 8.210 nan 0.000 0.435 26 K N 4.691 125.105 120.400 0.023 0.000 2.139 26 K HA 0.974 5.294 4.320 -0.000 0.000 0.243 26 K C -0.355 176.252 176.600 0.012 0.000 0.983 26 K CA -0.381 55.916 56.287 0.017 0.000 0.890 26 K CB 2.059 34.570 32.500 0.017 0.000 1.090 26 K HN 0.789 nan 8.250 nan 0.000 0.445 27 G N 1.502 110.306 108.800 0.006 0.000 2.339 27 G HA2 0.054 4.014 3.960 -0.000 0.000 0.302 27 G HA3 0.054 4.014 3.960 -0.000 0.000 0.302 27 G C -1.610 173.287 174.900 -0.006 0.000 1.425 27 G CA -0.727 44.373 45.100 0.000 0.000 0.899 27 G HN 0.777 nan 8.290 nan 0.000 0.619 28 K N 0.360 120.754 120.400 -0.010 0.000 2.559 28 K HA 0.175 4.495 4.320 -0.000 0.000 0.279 28 K C 1.079 177.667 176.600 -0.020 0.000 0.967 28 K CA 1.017 57.296 56.287 -0.014 0.000 1.000 28 K CB 0.561 33.051 32.500 -0.017 0.000 0.890 28 K HN 1.511 nan 8.250 nan 0.000 0.501 29 N N 1.347 120.037 118.700 -0.017 0.000 3.644 29 N HA -0.231 4.509 4.740 -0.000 0.000 0.220 29 N C 0.363 175.866 175.510 -0.012 0.000 0.167 29 N CA 2.565 55.603 53.050 -0.020 0.000 3.334 29 N CB -1.788 36.675 38.487 -0.040 0.000 1.186 29 N HN 0.934 nan 8.380 nan 0.000 0.301 30 G N 0.537 109.326 108.800 -0.019 0.000 2.852 30 G HA2 0.268 4.228 3.960 -0.000 0.000 0.280 30 G HA3 0.268 4.228 3.960 -0.000 0.000 0.280 30 G C -0.482 174.422 174.900 0.007 0.000 0.731 30 G CA 0.032 45.131 45.100 -0.002 0.000 2.037 30 G HN 0.520 nan 8.290 nan 0.000 0.560 31 E N 1.481 121.687 120.200 0.010 0.000 1.774 31 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 31 E C 0.804 177.414 176.600 0.017 0.000 1.207 31 E CA 0.087 56.494 56.400 0.011 0.000 1.054 31 E CB -0.502 29.203 29.700 0.010 0.000 1.074 31 E HN 0.502 nan 8.360 nan 0.000 0.433 32 L N 1.758 122.992 121.223 0.019 0.000 0.626 32 L HA -0.241 4.099 4.340 -0.000 0.000 0.357 32 L C -0.531 176.357 176.870 0.029 0.000 1.004 32 L CA 0.959 55.813 54.840 0.023 0.000 1.223 32 L CB -0.459 41.612 42.059 0.020 0.000 0.120 32 L HN 0.643 nan 8.230 nan 0.000 0.114 33 T N 0.088 114.662 114.554 0.033 0.000 3.523 33 T HA 0.359 4.709 4.350 -0.000 0.000 0.265 33 T C -0.425 174.298 174.700 0.039 0.000 0.986 33 T CA -1.162 60.962 62.100 0.040 0.000 1.616 33 T CB 0.575 69.475 68.868 0.053 0.000 0.803 33 T HN 0.567 nan 8.240 nan 0.000 0.603 34 R N 0.972 121.492 120.500 0.033 0.000 2.543 34 R HA 0.655 4.995 4.340 -0.000 0.000 0.277 34 R C -0.696 175.624 176.300 0.032 0.000 1.074 34 R CA -0.459 55.661 56.100 0.033 0.000 1.076 34 R CB -0.195 30.121 30.300 0.028 0.000 0.993 34 R HN 0.404 nan 8.270 nan 0.000 0.459 35 T N 3.417 117.993 114.554 0.036 0.000 2.991 35 T HA 0.277 4.627 4.350 -0.000 0.000 0.303 35 T C -0.236 174.485 174.700 0.035 0.000 1.015 35 T CA -0.800 61.320 62.100 0.032 0.000 1.007 35 T CB 1.368 70.256 68.868 0.034 0.000 1.034 35 T HN 0.208 nan 8.240 nan 0.000 0.446 36 L N 3.234 124.472 121.223 0.025 0.000 2.417 36 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 36 L C 0.891 177.777 176.870 0.027 0.000 1.158 36 L CA -0.048 54.807 54.840 0.025 0.000 0.819 36 L CB 0.142 42.210 42.059 0.015 0.000 1.112 36 L HN 0.665 nan 8.230 nan 0.000 0.458 37 N N 0.612 119.333 118.700 0.034 0.000 2.669 37 N HA 0.269 5.009 4.740 -0.000 0.000 0.306 37 N C 0.448 175.968 175.510 0.016 0.000 1.352 37 N CA 0.279 53.353 53.050 0.040 0.000 0.886 37 N CB 1.273 39.799 38.487 0.066 0.000 1.107 37 N HN 0.752 nan 8.380 nan 0.000 0.534 38 D N -2.799 117.608 120.400 0.012 0.000 1.948 38 D HA 0.116 4.756 4.640 -0.000 0.000 0.376 38 D C -0.860 175.412 176.300 -0.048 0.000 1.209 38 D CA -0.053 53.928 54.000 -0.031 0.000 1.207 38 D CB 0.416 41.184 40.800 -0.053 0.000 1.980 38 D HN 0.403 nan 8.370 nan 0.000 0.471 39 A N 1.334 124.153 122.820 -0.001 0.000 3.208 39 A HA 0.509 4.829 4.320 -0.000 0.000 0.252 39 A C -1.262 176.401 177.584 0.131 0.000 1.225 39 A CA -0.372 51.709 52.037 0.075 0.000 0.980 39 A CB 0.539 19.479 19.000 -0.099 0.000 1.414 39 A HN 0.094 nan 8.150 nan 0.000 0.721 40 V N 0.297 120.286 119.914 0.125 0.000 2.709 40 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 40 V C 0.373 176.528 176.094 0.102 0.000 1.062 40 V CA -0.419 61.963 62.300 0.137 0.000 0.901 40 V CB 2.051 33.998 31.823 0.206 0.000 1.003 40 V HN 0.715 nan 8.190 nan 0.000 0.425 41 E N 2.536 122.771 120.200 0.058 0.000 2.364 41 E HA 0.209 4.559 4.350 -0.000 0.000 0.270 41 E C -0.163 176.414 176.600 -0.039 0.000 1.398 41 E CA -0.198 56.202 56.400 0.000 0.000 1.721 41 E CB 1.005 30.679 29.700 -0.043 0.000 1.525 41 E HN 0.569 nan 8.360 nan 0.000 0.446 42 V N 2.209 122.091 119.914 -0.053 0.000 2.493 42 V HA 0.041 4.161 4.120 -0.000 0.000 0.292 42 V C -0.395 175.554 176.094 -0.241 0.000 1.016 42 V CA 0.458 62.581 62.300 -0.294 0.000 1.097 42 V CB 0.466 32.025 31.823 -0.440 0.000 0.947 42 V HN 0.268 nan 8.190 nan 0.000 0.479 43 K N 5.126 125.376 120.400 -0.250 0.000 2.203 43 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 43 K C 0.436 176.958 176.600 -0.129 0.000 0.944 43 K CA -0.860 55.346 56.287 -0.134 0.000 0.829 43 K CB 1.369 33.823 32.500 -0.077 0.000 1.125 43 K HN 0.787 nan 8.250 nan 0.000 0.430 44 H N 1.855 120.855 119.070 -0.117 0.000 2.470 44 H HA -0.024 4.532 4.556 -0.000 0.000 0.289 44 H C 1.210 176.496 175.328 -0.070 0.000 1.033 44 H CA 1.431 57.423 56.048 -0.093 0.000 1.331 44 H CB 0.460 30.184 29.762 -0.064 0.000 1.414 44 H HN 0.889 nan 8.280 nan 0.000 0.545 45 A N 0.723 123.600 122.820 0.094 0.000 3.941 45 A HA -0.403 3.917 4.320 -0.000 0.000 0.355 45 A C 1.851 179.461 177.584 0.043 0.000 1.675 45 A CA 2.945 55.009 52.037 0.044 0.000 0.874 45 A CB -1.786 17.229 19.000 0.025 0.000 1.486 45 A HN 0.665 nan 8.150 nan 0.000 0.583 46 D N -1.403 119.040 120.400 0.071 0.000 3.161 46 D HA 0.123 4.763 4.640 -0.000 0.000 0.287 46 D C 1.161 177.510 176.300 0.082 0.000 1.343 46 D CA 1.229 55.253 54.000 0.039 0.000 1.070 46 D CB -0.470 40.348 40.800 0.029 0.000 1.188 46 D HN 0.806 nan 8.370 nan 0.000 0.409 47 N N 0.061 118.862 118.700 0.168 0.000 2.160 47 N HA -0.015 4.724 4.740 -0.000 0.000 0.242 47 N C 0.069 175.689 175.510 0.183 0.000 1.204 47 N CA 0.497 53.694 53.050 0.245 0.000 0.813 47 N CB 0.340 38.895 38.487 0.114 0.000 1.384 47 N HN 0.190 nan 8.380 nan 0.000 0.476 48 T N -0.235 114.364 114.554 0.074 0.000 2.899 48 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 48 T C 0.106 174.733 174.700 -0.122 0.000 1.004 48 T CA -0.751 61.336 62.100 -0.022 0.000 1.043 48 T CB 1.226 70.099 68.868 0.008 0.000 1.013 48 T HN 0.014 nan 8.240 nan 0.000 0.518 49 L N 1.470 122.568 121.223 -0.208 0.000 2.439 49 L HA 0.519 4.859 4.340 -0.000 0.000 0.259 49 L C 0.852 177.500 176.870 -0.370 0.000 1.129 49 L CA -0.066 54.529 54.840 -0.407 0.000 0.803 49 L CB 0.945 42.636 42.059 -0.613 0.000 1.161 49 L HN 0.879 nan 8.230 nan 0.000 0.462 50 T N 1.342 115.595 114.554 -0.502 0.000 3.135 50 T HA 0.436 4.786 4.350 -0.000 0.000 0.357 50 T C -0.550 173.977 174.700 -0.289 0.000 1.112 50 T CA -0.372 61.570 62.100 -0.263 0.000 1.290 50 T CB -0.292 68.512 68.868 -0.108 0.000 1.018 50 T HN 0.067 nan 8.240 nan 0.000 0.527 51 F N 1.523 121.491 119.950 0.030 0.000 2.471 51 F HA 0.646 5.173 4.527 -0.000 0.000 0.353 51 F C 1.330 177.149 175.800 0.032 0.000 1.113 51 F CA -0.057 57.963 58.000 0.033 0.000 1.262 51 F CB 0.749 39.783 39.000 0.056 0.000 1.146 51 F HN 0.614 nan 8.300 nan 0.000 0.578 52 G N 1.347 110.223 108.800 0.127 0.000 2.645 52 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 52 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 52 G C -3.342 171.446 174.900 -0.186 0.000 1.415 52 G CA -1.687 43.360 45.100 -0.090 0.000 0.785 52 G HN 0.220 nan 8.290 nan 0.000 0.483 53 P HA 0.174 nan 4.420 nan 0.000 0.269 53 P C -0.205 176.979 177.300 -0.195 0.000 1.263 53 P CA -0.322 62.541 63.100 -0.396 0.000 0.813 53 P CB 0.396 31.632 31.700 -0.774 0.000 0.868 54 R N 5.275 125.753 120.500 -0.037 0.000 2.459 54 R HA 0.008 4.348 4.340 -0.000 0.000 0.301 54 R C 0.008 176.238 176.300 -0.117 0.000 1.286 54 R CA 0.033 56.132 56.100 -0.001 0.000 1.046 54 R CB -1.002 29.411 30.300 0.189 0.000 1.071 54 R HN 0.545 nan 8.270 nan 0.000 0.512 55 D N 1.846 122.141 120.400 -0.175 0.000 2.836 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.220 55 D C 0.827 176.902 176.300 -0.374 0.000 1.094 55 D CA 1.235 55.106 54.000 -0.215 0.000 0.820 55 D CB 0.397 41.095 40.800 -0.169 0.000 1.171 55 D HN 0.632 nan 8.370 nan 0.000 0.507 56 G N 1.624 110.223 108.800 -0.336 0.000 2.201 56 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 56 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 56 G C -0.270 174.375 174.900 -0.425 0.000 0.994 56 G CA -0.108 44.725 45.100 -0.444 0.000 0.644 56 G HN 0.613 nan 8.290 nan 0.000 0.508 57 Y N -0.223 120.067 120.300 -0.016 0.000 2.361 57 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 57 Y C 1.305 177.209 175.900 0.006 0.000 0.965 57 Y CA -0.640 57.458 58.100 -0.003 0.000 1.091 57 Y CB 2.004 40.463 38.460 -0.001 0.000 1.182 57 Y HN 0.136 nan 8.280 nan 0.000 0.450 58 A N 1.628 124.554 122.820 0.177 0.000 1.898 58 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 58 A C 1.693 179.351 177.584 0.124 0.000 1.181 58 A CA 1.739 53.845 52.037 0.116 0.000 0.620 58 A CB -0.439 18.614 19.000 0.088 0.000 0.819 58 A HN 0.907 nan 8.150 nan 0.000 0.442 59 D N 0.386 120.857 120.400 0.118 0.000 2.390 59 D HA 0.063 4.703 4.640 -0.000 0.000 0.235 59 D C 0.961 177.339 176.300 0.128 0.000 1.040 59 D CA 0.656 54.714 54.000 0.097 0.000 0.923 59 D CB -0.824 40.005 40.800 0.047 0.000 0.886 59 D HN 0.311 nan 8.370 nan 0.000 0.532 60 G N -0.801 108.095 108.800 0.160 0.000 2.661 60 G HA2 0.099 4.059 3.960 -0.000 0.000 0.272 60 G HA3 0.099 4.059 3.960 -0.000 0.000 0.272 60 G C 0.260 175.316 174.900 0.261 0.000 1.296 60 G CA 0.197 45.392 45.100 0.157 0.000 0.998 60 G HN 0.434 nan 8.290 nan 0.000 0.553 61 W N -2.141 119.197 121.300 0.064 0.000 1.772 61 W HA -0.383 4.277 4.660 -0.000 0.000 0.288 61 W C 2.532 179.070 176.519 0.032 0.000 1.867 61 W CA 1.996 59.370 57.345 0.047 0.000 2.186 61 W CB -1.372 28.110 29.460 0.036 0.000 0.953 61 W HN 0.785 nan 8.180 nan 0.000 0.446 62 A N -0.816 122.207 122.820 0.338 0.000 1.986 62 A HA -0.326 3.994 4.320 -0.000 0.000 0.220 62 A C 1.446 179.103 177.584 0.121 0.000 1.171 62 A CA 2.593 54.721 52.037 0.152 0.000 0.640 62 A CB -0.851 18.201 19.000 0.088 0.000 0.811 62 A HN 0.555 nan 8.150 nan 0.000 0.451 63 Q N -0.777 119.103 119.800 0.133 0.000 2.224 63 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 63 Q C 2.032 178.082 176.000 0.084 0.000 0.970 63 Q CA 1.675 57.526 55.803 0.081 0.000 0.865 63 Q CB -0.462 28.317 28.738 0.068 0.000 0.922 63 Q HN 0.628 nan 8.270 nan 0.000 0.445 64 A N -1.037 121.872 122.820 0.147 0.000 1.911 64 A HA 0.175 4.495 4.320 -0.000 0.000 0.212 64 A C 2.200 179.841 177.584 0.096 0.000 1.189 64 A CA 1.003 53.133 52.037 0.156 0.000 0.639 64 A CB -0.996 18.137 19.000 0.220 0.000 0.839 64 A HN 0.454 nan 8.150 nan 0.000 0.449 65 G N -0.788 108.104 108.800 0.153 0.000 2.446 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 65 G C 1.702 176.571 174.900 -0.051 0.000 1.168 65 G CA 1.903 47.041 45.100 0.064 0.000 0.771 65 G HN 0.479 nan 8.290 nan 0.000 0.551 66 T N 0.790 115.323 114.554 -0.035 0.000 2.803 66 T HA 0.059 4.409 4.350 -0.000 0.000 0.269 66 T C 2.496 177.119 174.700 -0.128 0.000 1.052 66 T CA 2.002 64.062 62.100 -0.066 0.000 1.136 66 T CB -0.372 68.474 68.868 -0.036 0.000 0.864 66 T HN 0.329 nan 8.240 nan 0.000 0.467 67 A N 0.967 123.689 122.820 -0.163 0.000 2.119 67 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 67 A C 2.372 179.549 177.584 -0.679 0.000 1.152 67 A CA 0.535 52.410 52.037 -0.270 0.000 0.708 67 A CB -0.445 18.471 19.000 -0.139 0.000 0.805 67 A HN 0.300 nan 8.150 nan 0.000 0.460 68 R N 0.328 120.401 120.500 -0.712 0.000 2.070 68 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 68 R C 2.368 178.374 176.300 -0.490 0.000 1.147 68 R CA 1.787 57.312 56.100 -0.960 0.000 0.924 68 R CB -1.060 29.025 30.300 -0.358 0.000 0.827 68 R HN 0.399 nan 8.270 nan 0.000 0.431 69 A N 1.987 124.662 122.820 -0.242 0.000 1.940 69 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 69 A C 2.278 179.795 177.584 -0.111 0.000 1.176 69 A CA 1.145 53.108 52.037 -0.122 0.000 0.631 69 A CB -0.694 18.259 19.000 -0.079 0.000 0.814 69 A HN 0.340 nan 8.150 nan 0.000 0.446 70 L N -0.519 120.615 121.223 -0.149 0.000 2.013 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 70 L C 2.441 179.269 176.870 -0.071 0.000 1.073 70 L CA 1.891 56.670 54.840 -0.102 0.000 0.753 70 L CB -0.860 41.133 42.059 -0.111 0.000 0.890 70 L HN 0.379 nan 8.230 nan 0.000 0.432 71 L N 0.360 121.505 121.223 -0.130 0.000 2.005 71 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 71 L C 2.394 179.291 176.870 0.045 0.000 1.072 71 L CA 1.994 56.829 54.840 -0.008 0.000 0.744 71 L CB -1.434 40.673 42.059 0.080 0.000 0.895 71 L HN 0.475 nan 8.230 nan 0.000 0.433 72 N N 0.020 118.732 118.700 0.020 0.000 2.192 72 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 72 N C 1.923 177.483 175.510 0.085 0.000 1.013 72 N CA 1.770 54.856 53.050 0.059 0.000 0.863 72 N CB 0.068 38.579 38.487 0.041 0.000 0.990 72 N HN 0.558 nan 8.380 nan 0.000 0.430 73 S N 0.533 116.289 115.700 0.094 0.000 2.370 73 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 73 S C 2.150 176.907 174.600 0.260 0.000 1.033 73 S CA 1.608 59.935 58.200 0.211 0.000 1.011 73 S CB -0.437 62.829 63.200 0.111 0.000 0.852 73 S HN 0.318 nan 8.310 nan 0.000 0.457 74 M N 1.271 120.960 119.600 0.149 0.000 2.117 74 M HA -0.000 4.480 4.480 -0.000 0.000 0.262 74 M C 2.313 178.653 176.300 0.067 0.000 1.065 74 M CA 1.229 56.601 55.300 0.120 0.000 1.114 74 M CB -0.851 31.798 32.600 0.082 0.000 1.361 74 M HN 0.203 nan 8.290 nan 0.000 0.408 75 V N 0.748 120.696 119.914 0.056 0.000 2.380 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 75 V C 2.281 178.355 176.094 -0.035 0.000 1.063 75 V CA 1.440 63.752 62.300 0.020 0.000 1.055 75 V CB -0.797 31.047 31.823 0.035 0.000 0.657 75 V HN 0.421 nan 8.190 nan 0.000 0.455 76 I N 0.774 121.308 120.570 -0.059 0.000 2.333 76 I HA 0.002 4.172 4.170 -0.000 0.000 0.246 76 I C 2.662 178.509 176.117 -0.449 0.000 1.106 76 I CA 1.693 62.851 61.300 -0.237 0.000 1.411 76 I CB -2.052 35.794 38.000 -0.258 0.000 1.082 76 I HN 0.362 nan 8.210 nan 0.000 0.420 77 G N 1.508 110.097 108.800 -0.352 0.000 2.470 77 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 77 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 77 G C 1.358 176.180 174.900 -0.130 0.000 1.121 77 G CA 1.033 45.976 45.100 -0.262 0.000 0.766 77 G HN 0.406 nan 8.290 nan 0.000 0.553 78 V N -2.401 117.459 119.914 -0.090 0.000 3.170 78 V HA 0.493 4.613 4.120 -0.000 0.000 0.354 78 V C 0.854 176.907 176.094 -0.069 0.000 1.350 78 V CA 0.611 62.880 62.300 -0.052 0.000 1.244 78 V CB -0.178 31.635 31.823 -0.015 0.000 1.222 78 V HN 0.082 nan 8.190 nan 0.000 0.478 79 T N -0.415 114.068 114.554 -0.118 0.000 3.359 79 T HA 0.239 4.589 4.350 -0.000 0.000 0.160 79 T C 1.062 175.690 174.700 -0.119 0.000 0.924 79 T CA 0.303 62.341 62.100 -0.104 0.000 0.951 79 T CB 0.311 69.115 68.868 -0.105 0.000 1.404 79 T HN 0.357 nan 8.240 nan 0.000 0.309 80 E N 1.156 121.255 120.200 -0.168 0.000 2.474 80 E HA 0.373 4.723 4.350 -0.000 0.000 0.194 80 E C 1.228 177.713 176.600 -0.191 0.000 1.041 80 E CA 0.665 56.974 56.400 -0.151 0.000 0.874 80 E CB 0.487 30.104 29.700 -0.138 0.000 0.914 80 E HN 0.695 nan 8.360 nan 0.000 0.498 81 G N 1.058 109.676 108.800 -0.303 0.000 2.499 81 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 81 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 81 G C -0.601 173.973 174.900 -0.544 0.000 1.251 81 G CA -0.343 44.574 45.100 -0.306 0.000 0.917 81 G HN 0.122 nan 8.290 nan 0.000 0.580 82 F N 0.365 120.309 119.950 -0.011 0.000 2.643 82 F HA 0.684 5.211 4.527 -0.000 0.000 0.314 82 F C 1.235 177.025 175.800 -0.018 0.000 1.096 82 F CA 0.189 58.179 58.000 -0.016 0.000 0.953 82 F CB 1.614 40.603 39.000 -0.019 0.000 1.345 82 F HN 1.001 nan 8.300 nan 0.000 0.468 83 T N -0.753 113.947 114.554 0.243 0.000 2.750 83 T HA 0.420 4.770 4.350 -0.000 0.000 0.351 83 T C 0.214 174.956 174.700 0.070 0.000 1.082 83 T CA 0.415 62.579 62.100 0.106 0.000 1.022 83 T CB 0.974 69.881 68.868 0.065 0.000 1.249 83 T HN 0.787 nan 8.240 nan 0.000 0.520 84 K N -1.260 119.161 120.400 0.035 0.000 3.026 84 K HA 0.059 4.379 4.320 -0.000 0.000 0.287 84 K C -0.855 175.768 176.600 0.039 0.000 2.775 84 K CA -0.032 56.275 56.287 0.032 0.000 1.542 84 K CB -0.924 31.604 32.500 0.047 0.000 3.003 84 K HN 0.899 nan 8.250 nan 0.000 0.353 85 K N 2.935 123.364 120.400 0.049 0.000 5.135 85 K HA -0.195 4.125 4.320 -0.000 0.000 0.556 85 K C -0.575 176.090 176.600 0.108 0.000 1.469 85 K CA 1.053 57.377 56.287 0.061 0.000 1.255 85 K CB -1.331 31.195 32.500 0.045 0.000 1.862 85 K HN 0.541 nan 8.250 nan 0.000 0.289 86 L N 2.416 123.704 121.223 0.108 0.000 2.481 86 L HA 0.106 4.446 4.340 -0.000 0.000 0.263 86 L C 0.078 176.996 176.870 0.080 0.000 1.537 86 L CA -0.367 54.557 54.840 0.140 0.000 0.741 86 L CB 0.863 43.028 42.059 0.178 0.000 0.974 86 L HN 0.779 nan 8.230 nan 0.000 0.519 87 Q N 2.071 121.909 119.800 0.063 0.000 2.300 87 Q HA 0.275 4.615 4.340 -0.000 0.000 0.280 87 Q C -0.840 175.180 176.000 0.034 0.000 1.033 87 Q CA -0.273 55.553 55.803 0.040 0.000 0.903 87 Q CB 0.937 29.693 28.738 0.029 0.000 1.195 87 Q HN 0.505 nan 8.270 nan 0.000 0.386 88 L N 2.686 123.929 121.223 0.034 0.000 2.282 88 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 88 L C -0.338 176.537 176.870 0.009 0.000 1.033 88 L CA -0.721 54.147 54.840 0.046 0.000 0.807 88 L CB 1.016 43.129 42.059 0.090 0.000 1.209 88 L HN 0.385 nan 8.230 nan 0.000 0.423 89 V N 2.052 121.938 119.914 -0.046 0.000 4.089 89 V HA 0.863 4.983 4.120 -0.000 0.000 0.267 89 V C 1.141 176.967 176.094 -0.447 0.000 0.997 89 V CA 0.096 62.302 62.300 -0.158 0.000 0.788 89 V CB -0.211 31.530 31.823 -0.135 0.000 1.175 89 V HN 1.379 nan 8.190 nan 0.000 0.383 90 G N -1.280 107.142 108.800 -0.630 0.000 2.758 90 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 90 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 90 G C -0.148 174.292 174.900 -0.767 0.000 1.389 90 G CA -0.086 44.226 45.100 -1.313 0.000 0.845 90 G HN 1.512 nan 8.290 nan 0.000 0.572 91 V N -0.101 119.549 119.914 -0.439 0.000 2.233 91 V HA 0.451 4.571 4.120 -0.000 0.000 0.174 91 V C 2.498 178.662 176.094 0.117 0.000 0.888 91 V CA 1.901 64.169 62.300 -0.053 0.000 1.161 91 V CB -1.104 30.755 31.823 0.059 0.000 0.717 91 V HN 2.404 nan 8.190 nan 0.000 0.460 92 G N -1.245 107.693 108.800 0.230 0.000 3.263 92 G HA2 0.173 4.133 3.960 -0.000 0.000 0.246 92 G HA3 0.173 4.133 3.960 -0.000 0.000 0.246 92 G C 0.341 175.425 174.900 0.306 0.000 0.982 92 G CA 0.021 45.245 45.100 0.206 0.000 1.897 92 G HN 0.700 nan 8.290 nan 0.000 0.624 93 Y N 0.707 121.012 120.300 0.007 0.000 2.254 93 Y HA 0.154 4.704 4.550 -0.000 0.000 0.274 93 Y C 1.677 177.567 175.900 -0.017 0.000 1.093 93 Y CA 0.084 58.183 58.100 -0.001 0.000 1.105 93 Y CB 0.028 38.490 38.460 0.003 0.000 1.041 93 Y HN 0.504 nan 8.280 nan 0.000 0.489 94 R N 0.483 121.095 120.500 0.186 0.000 3.407 94 R HA -0.184 4.156 4.340 -0.000 0.000 0.637 94 R C -1.111 175.210 176.300 0.035 0.000 0.244 94 R CA 0.202 56.350 56.100 0.079 0.000 1.958 94 R CB -1.545 28.786 30.300 0.052 0.000 0.865 94 R HN 0.414 nan 8.270 nan 0.000 0.624 95 A N 0.356 123.183 122.820 0.011 0.000 3.184 95 A HA 0.973 5.293 4.320 -0.000 0.000 0.206 95 A C 0.423 177.996 177.584 -0.019 0.000 1.262 95 A CA 0.202 52.229 52.037 -0.017 0.000 0.891 95 A CB 0.826 19.817 19.000 -0.015 0.000 1.526 95 A HN 1.840 nan 8.150 nan 0.000 0.508 96 A N -3.222 119.582 122.820 -0.026 0.000 2.261 96 A HA 0.535 4.855 4.320 -0.000 0.000 0.143 96 A C -0.134 177.437 177.584 -0.021 0.000 1.427 96 A CA 0.870 52.894 52.037 -0.021 0.000 2.118 96 A CB -0.513 18.472 19.000 -0.026 0.000 2.116 96 A HN 2.113 nan 8.150 nan 0.000 1.034 97 V N 0.736 120.632 119.914 -0.030 0.000 3.301 97 V HA -0.081 4.039 4.120 -0.000 0.000 0.474 97 V C -0.875 175.205 176.094 -0.023 0.000 0.682 97 V CA 1.183 63.466 62.300 -0.029 0.000 2.015 97 V CB -1.270 30.539 31.823 -0.024 0.000 2.470 97 V HN 0.733 nan 8.190 nan 0.000 0.499 98 K N 3.796 124.181 120.400 -0.024 0.000 2.752 98 K HA 0.587 4.907 4.320 -0.000 0.000 0.199 98 K C 0.829 177.418 176.600 -0.018 0.000 1.069 98 K CA 0.027 56.303 56.287 -0.018 0.000 1.033 98 K CB 1.426 33.916 32.500 -0.016 0.000 1.229 98 K HN 1.529 nan 8.250 nan 0.000 0.572 99 G N 2.765 111.555 108.800 -0.017 0.000 4.951 99 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.295 99 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.295 99 G C 0.350 175.236 174.900 -0.023 0.000 1.540 99 G CA 0.476 45.566 45.100 -0.016 0.000 1.044 99 G HN 0.607 nan 8.290 nan 0.000 0.731 100 N N 0.062 118.744 118.700 -0.029 0.000 2.116 100 N HA 0.243 4.983 4.740 -0.000 0.000 0.230 100 N C 0.265 175.740 175.510 -0.059 0.000 1.326 100 N CA 1.121 54.145 53.050 -0.042 0.000 0.867 100 N CB 0.715 39.182 38.487 -0.034 0.000 1.174 100 N HN 1.528 nan 8.380 nan 0.000 0.506 101 V N -0.204 119.682 119.914 -0.047 0.000 2.289 101 V HA 0.538 4.658 4.120 -0.000 0.000 0.272 101 V C 0.371 176.437 176.094 -0.048 0.000 1.026 101 V CA -0.946 61.326 62.300 -0.047 0.000 0.807 101 V CB 0.330 32.141 31.823 -0.020 0.000 1.044 101 V HN 0.010 nan 8.190 nan 0.000 0.443 102 I N 4.349 124.878 120.570 -0.068 0.000 2.886 102 I HA -0.028 4.142 4.170 -0.000 0.000 0.293 102 I C 1.082 177.157 176.117 -0.070 0.000 1.157 102 I CA 0.519 61.780 61.300 -0.065 0.000 1.472 102 I CB -0.297 37.659 38.000 -0.073 0.000 1.492 102 I HN 0.710 nan 8.210 nan 0.000 0.652 103 N N 8.180 126.845 118.700 -0.058 0.000 2.406 103 N HA 0.109 4.849 4.740 -0.000 0.000 0.274 103 N C -0.778 174.675 175.510 -0.094 0.000 1.249 103 N CA 0.289 53.300 53.050 -0.065 0.000 0.951 103 N CB 0.451 38.914 38.487 -0.040 0.000 1.241 103 N HN 0.528 nan 8.380 nan 0.000 0.485 104 L N 1.908 123.039 121.223 -0.154 0.000 2.352 104 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 104 L C 0.025 176.776 176.870 -0.197 0.000 1.034 104 L CA -0.583 54.137 54.840 -0.200 0.000 0.806 104 L CB 1.569 43.424 42.059 -0.340 0.000 1.244 104 L HN 0.413 nan 8.230 nan 0.000 0.447 105 S N 3.456 119.049 115.700 -0.178 0.000 2.382 105 S HA 0.488 4.958 4.470 -0.000 0.000 0.228 105 S C -1.126 173.371 174.600 -0.172 0.000 0.996 105 S CA -0.600 57.503 58.200 -0.162 0.000 1.094 105 S CB 0.865 64.014 63.200 -0.084 0.000 1.209 105 S HN 0.467 nan 8.310 nan 0.000 0.420 106 L N -0.265 120.796 121.223 -0.270 0.000 2.505 106 L HA 0.933 5.273 4.340 -0.000 0.000 0.266 106 L C 0.772 177.409 176.870 -0.389 0.000 0.954 106 L CA -0.678 53.875 54.840 -0.479 0.000 0.852 106 L CB 1.010 42.626 42.059 -0.739 0.000 1.282 106 L HN 0.684 nan 8.230 nan 0.000 0.403 107 G N 1.886 110.461 108.800 -0.375 0.000 5.260 107 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.276 107 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.276 107 G C 0.178 175.079 174.900 0.002 0.000 1.357 107 G CA 0.750 45.769 45.100 -0.135 0.000 1.008 107 G HN 0.590 nan 8.290 nan 0.000 0.777 108 F N 2.665 122.472 119.950 -0.238 0.000 2.637 108 F HA 0.243 4.770 4.527 -0.000 0.000 0.372 108 F C 2.033 177.711 175.800 -0.204 0.000 1.107 108 F CA 0.632 58.478 58.000 -0.258 0.000 1.325 108 F CB 0.418 39.133 39.000 -0.474 0.000 1.016 108 F HN 0.486 nan 8.300 nan 0.000 0.593 109 S N 2.761 118.527 115.700 0.110 0.000 2.954 109 S HA 0.035 4.505 4.470 -0.000 0.000 0.234 109 S C -0.128 174.667 174.600 0.325 0.000 0.978 109 S CA 0.340 58.656 58.200 0.195 0.000 1.045 109 S CB -1.366 61.949 63.200 0.192 0.000 0.807 109 S HN 0.789 nan 8.310 nan 0.000 0.508 110 H N -3.611 115.519 119.070 0.100 0.000 2.969 110 H HA 0.463 5.019 4.556 -0.000 0.000 0.304 110 H C -3.581 171.770 175.328 0.038 0.000 1.400 110 H CA -1.797 54.289 56.048 0.064 0.000 1.182 110 H CB -0.384 29.418 29.762 0.066 0.000 1.865 110 H HN -0.016 nan 8.280 nan 0.000 0.512 111 P HA 0.106 nan 4.420 nan 0.000 0.293 111 P C 0.399 177.639 177.300 -0.100 0.000 1.285 111 P CA -0.021 63.058 63.100 -0.036 0.000 0.775 111 P CB 0.740 32.446 31.700 0.010 0.000 1.351 112 V N -3.083 116.761 119.914 -0.116 0.000 4.454 112 V HA 0.117 4.237 4.120 -0.000 0.000 0.159 112 V C -1.136 174.911 176.094 -0.078 0.000 1.262 112 V CA 0.255 62.461 62.300 -0.157 0.000 1.223 112 V CB -0.741 30.843 31.823 -0.398 0.000 1.452 112 V HN 0.509 nan 8.190 nan 0.000 0.595 113 D N 1.666 122.004 120.400 -0.104 0.000 3.830 113 D HA -0.181 4.459 4.640 -0.000 0.000 0.247 113 D C -0.358 175.963 176.300 0.036 0.000 1.073 113 D CA 0.815 54.794 54.000 -0.036 0.000 1.116 113 D CB -1.427 39.370 40.800 -0.006 0.000 0.909 113 D HN 0.816 nan 8.370 nan 0.000 0.418 114 H N 1.827 120.830 119.070 -0.111 0.000 2.552 114 H HA 0.230 4.786 4.556 -0.000 0.000 0.311 114 H C 0.309 175.623 175.328 -0.022 0.000 1.071 114 H CA -0.833 55.188 56.048 -0.046 0.000 1.307 114 H CB 0.924 30.645 29.762 -0.069 0.000 1.416 114 H HN 0.136 nan 8.280 nan 0.000 0.464 115 Q N 5.378 125.209 119.800 0.052 0.000 2.296 115 Q HA 0.166 4.506 4.340 -0.000 0.000 0.257 115 Q C -0.817 175.037 176.000 -0.244 0.000 0.942 115 Q CA -0.930 54.821 55.803 -0.087 0.000 0.939 115 Q CB 1.578 30.321 28.738 0.009 0.000 1.198 115 Q HN 0.433 nan 8.270 nan 0.000 0.429 116 L N 5.051 126.116 121.223 -0.264 0.000 2.439 116 L HA 0.229 4.569 4.340 -0.000 0.000 0.269 116 L C -1.354 175.459 176.870 -0.096 0.000 1.179 116 L CA -1.014 53.690 54.840 -0.227 0.000 0.828 116 L CB -0.572 41.390 42.059 -0.162 0.000 1.106 116 L HN 0.498 nan 8.230 nan 0.000 0.467 117 P HA -0.061 nan 4.420 nan 0.000 0.211 117 P C 0.104 177.396 177.300 -0.012 0.000 1.119 117 P CA 1.391 64.483 63.100 -0.014 0.000 0.815 117 P CB 0.309 32.011 31.700 0.003 0.000 0.550 118 A N -1.978 120.841 122.820 -0.003 0.000 1.848 118 A HA 0.409 4.729 4.320 -0.000 0.000 0.184 118 A C 1.668 179.255 177.584 0.005 0.000 1.946 118 A CA 0.583 52.620 52.037 0.000 0.000 1.093 118 A CB -0.937 18.066 19.000 0.006 0.000 1.014 118 A HN 0.311 nan 8.150 nan 0.000 0.638 119 G N 0.662 109.470 108.800 0.013 0.000 3.180 119 G HA2 0.420 4.380 3.960 -0.000 0.000 0.246 119 G HA3 0.420 4.380 3.960 -0.000 0.000 0.246 119 G C -0.176 174.739 174.900 0.026 0.000 0.939 119 G CA 0.495 45.608 45.100 0.022 0.000 1.920 119 G HN 0.483 nan 8.290 nan 0.000 0.612 120 I N -0.070 120.509 120.570 0.014 0.000 2.741 120 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 120 I C -1.424 174.691 176.117 -0.003 0.000 1.482 120 I CA -0.186 61.122 61.300 0.014 0.000 1.050 120 I CB 1.868 39.874 38.000 0.011 0.000 1.388 120 I HN -0.008 nan 8.210 nan 0.000 0.428 121 T N 6.050 120.605 114.554 0.001 0.000 2.900 121 T HA 0.872 5.222 4.350 -0.000 0.000 0.295 121 T C -0.589 174.107 174.700 -0.006 0.000 1.044 121 T CA -0.485 61.610 62.100 -0.009 0.000 0.995 121 T CB 1.939 70.804 68.868 -0.004 0.000 1.072 121 T HN 0.782 nan 8.240 nan 0.000 0.473 122 A N 1.808 124.619 122.820 -0.016 0.000 2.374 122 A HA 0.851 5.171 4.320 -0.000 0.000 0.317 122 A C -0.707 176.872 177.584 -0.009 0.000 1.094 122 A CA -0.684 51.347 52.037 -0.010 0.000 0.765 122 A CB 1.550 20.539 19.000 -0.018 0.000 1.268 122 A HN 0.754 nan 8.150 nan 0.000 0.438 123 E N 0.268 120.467 120.200 -0.002 0.000 2.343 123 E HA 0.449 4.799 4.350 -0.000 0.000 0.270 123 E C -1.664 174.937 176.600 0.001 0.000 0.895 123 E CA -0.512 55.887 56.400 -0.002 0.000 0.767 123 E CB 2.113 31.814 29.700 0.001 0.000 1.248 123 E HN 0.709 nan 8.360 nan 0.000 0.440 124 C N 6.329 125.628 119.300 -0.001 0.000 2.317 124 C HA 0.455 4.915 4.460 -0.000 0.000 0.306 124 C C -1.641 173.351 174.990 0.003 0.000 1.087 124 C CA -2.010 57.008 59.018 0.001 0.000 1.529 124 C CB -0.643 27.095 27.740 -0.004 0.000 1.880 124 C HN 0.649 nan 8.230 nan 0.000 0.417 125 P HA -0.032 nan 4.420 nan 0.000 0.202 125 P C 0.478 177.782 177.300 0.006 0.000 1.149 125 P CA 1.470 64.574 63.100 0.006 0.000 0.931 125 P CB 0.003 31.708 31.700 0.008 0.000 0.762 126 T N -0.314 114.244 114.554 0.007 0.000 2.913 126 T HA 0.064 4.414 4.350 -0.000 0.000 0.287 126 T C 1.058 175.763 174.700 0.008 0.000 1.008 126 T CA -0.317 61.787 62.100 0.007 0.000 1.067 126 T CB 0.838 69.710 68.868 0.007 0.000 0.996 126 T HN 0.118 nan 8.240 nan 0.000 0.513 127 Q N 1.269 121.074 119.800 0.008 0.000 2.325 127 Q HA -0.149 4.191 4.340 -0.000 0.000 0.211 127 Q C 0.801 176.810 176.000 0.015 0.000 0.988 127 Q CA 1.296 57.105 55.803 0.010 0.000 0.887 127 Q CB -0.094 28.651 28.738 0.012 0.000 0.915 127 Q HN 0.798 nan 8.270 nan 0.000 0.440 128 T N -1.757 112.806 114.554 0.016 0.000 3.378 128 T HA 0.528 4.878 4.350 -0.000 0.000 0.359 128 T C -0.787 173.924 174.700 0.018 0.000 1.815 128 T CA -0.707 61.406 62.100 0.021 0.000 1.509 128 T CB 0.822 69.699 68.868 0.016 0.000 1.049 128 T HN 0.275 nan 8.240 nan 0.000 0.705 129 E N 1.984 122.195 120.200 0.018 0.000 2.419 129 E HA 0.493 4.843 4.350 -0.000 0.000 0.285 129 E C -1.984 174.628 176.600 0.019 0.000 1.079 129 E CA -0.819 55.593 56.400 0.020 0.000 0.864 129 E CB 1.648 31.358 29.700 0.017 0.000 1.216 129 E HN 0.560 nan 8.360 nan 0.000 0.428 130 I N 3.428 124.014 120.570 0.027 0.000 2.571 130 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 130 I C -0.960 175.179 176.117 0.037 0.000 1.115 130 I CA -1.034 60.282 61.300 0.026 0.000 1.045 130 I CB 2.047 40.062 38.000 0.026 0.000 1.238 130 I HN 0.365 nan 8.210 nan 0.000 0.424 131 V N 5.211 125.141 119.914 0.028 0.000 2.525 131 V HA 0.673 4.793 4.120 -0.000 0.000 0.299 131 V C -0.616 175.494 176.094 0.027 0.000 1.034 131 V CA -0.772 61.547 62.300 0.032 0.000 0.863 131 V CB 1.473 33.312 31.823 0.026 0.000 0.999 131 V HN 0.607 nan 8.190 nan 0.000 0.423 132 L N 1.735 122.979 121.223 0.035 0.000 2.317 132 L HA 0.800 5.140 4.340 -0.000 0.000 0.281 132 L C -0.275 176.620 176.870 0.042 0.000 1.024 132 L CA -0.732 54.127 54.840 0.031 0.000 0.810 132 L CB 1.470 43.549 42.059 0.032 0.000 1.240 132 L HN 0.570 nan 8.230 nan 0.000 0.427 133 K N 2.739 123.160 120.400 0.036 0.000 2.307 133 K HA 0.788 5.108 4.320 -0.000 0.000 0.263 133 K C -0.197 176.437 176.600 0.057 0.000 0.973 133 K CA -0.499 55.817 56.287 0.047 0.000 0.846 133 K CB 2.085 34.600 32.500 0.026 0.000 1.100 133 K HN 0.935 nan 8.250 nan 0.000 0.438 134 G N 0.258 109.118 108.800 0.100 0.000 2.866 134 G HA2 0.577 4.537 3.960 -0.000 0.000 0.289 134 G HA3 0.577 4.537 3.960 -0.000 0.000 0.289 134 G C -0.385 174.619 174.900 0.174 0.000 1.396 134 G CA -0.512 44.656 45.100 0.113 0.000 0.848 134 G HN 0.485 nan 8.290 nan 0.000 0.515 135 A N -1.279 121.643 122.820 0.169 0.000 2.127 135 A HA 0.388 4.708 4.320 -0.000 0.000 0.204 135 A C 0.523 178.300 177.584 0.322 0.000 1.243 135 A CA 0.542 52.692 52.037 0.189 0.000 0.887 135 A CB 0.249 19.302 19.000 0.087 0.000 0.933 135 A HN 0.447 nan 8.150 nan 0.000 0.479 136 D N 0.323 120.845 120.400 0.204 0.000 2.317 136 D HA 0.202 4.842 4.640 -0.000 0.000 0.234 136 D C 0.824 177.099 176.300 -0.043 0.000 1.112 136 D CA -0.163 53.903 54.000 0.111 0.000 0.840 136 D CB 1.388 42.216 40.800 0.046 0.000 1.078 136 D HN 0.261 nan 8.370 nan 0.000 0.486 137 K N 3.129 123.350 120.400 -0.299 0.000 2.009 137 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 137 K C 1.669 178.063 176.600 -0.343 0.000 1.049 137 K CA 1.073 56.919 56.287 -0.733 0.000 0.929 137 K CB 0.117 32.044 32.500 -0.954 0.000 0.714 137 K HN 0.430 nan 8.250 nan 0.000 0.440 138 Q N 0.847 120.524 119.800 -0.204 0.000 2.014 138 Q HA -0.184 4.156 4.340 -0.000 0.000 0.207 138 Q C 2.083 178.035 176.000 -0.081 0.000 0.993 138 Q CA 2.309 58.039 55.803 -0.121 0.000 0.850 138 Q CB -0.436 28.257 28.738 -0.075 0.000 0.916 138 Q HN 0.259 nan 8.270 nan 0.000 0.417 139 V N 1.877 121.759 119.914 -0.054 0.000 2.220 139 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 139 V C 2.618 178.703 176.094 -0.015 0.000 1.056 139 V CA 2.400 64.689 62.300 -0.018 0.000 1.016 139 V CB -1.166 30.657 31.823 0.000 0.000 0.639 139 V HN 0.603 nan 8.190 nan 0.000 0.446 140 I N 0.804 121.355 120.570 -0.032 0.000 2.151 140 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 140 I C 2.434 178.536 176.117 -0.025 0.000 1.080 140 I CA 2.360 63.649 61.300 -0.018 0.000 1.339 140 I CB -1.707 36.281 38.000 -0.020 0.000 1.039 140 I HN 0.187 nan 8.210 nan 0.000 0.409 141 G N -0.293 108.455 108.800 -0.087 0.000 2.442 141 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 141 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 141 G C 1.597 176.500 174.900 0.005 0.000 1.141 141 G CA 1.218 46.266 45.100 -0.088 0.000 0.763 141 G HN 0.554 nan 8.290 nan 0.000 0.554 142 Q N 0.734 120.540 119.800 0.010 0.000 1.969 142 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 142 Q C 2.711 178.767 176.000 0.093 0.000 0.978 142 Q CA 2.463 58.293 55.803 0.046 0.000 0.830 142 Q CB -0.814 27.940 28.738 0.026 0.000 0.896 142 Q HN 0.495 nan 8.270 nan 0.000 0.431 143 V N -0.749 119.221 119.914 0.094 0.000 2.660 143 V HA -0.157 3.963 4.120 -0.000 0.000 0.257 143 V C 2.031 178.234 176.094 0.182 0.000 1.088 143 V CA 1.870 64.260 62.300 0.150 0.000 1.106 143 V CB -1.621 30.262 31.823 0.100 0.000 0.686 143 V HN 0.421 nan 8.190 nan 0.000 0.481 144 A N 0.910 123.833 122.820 0.172 0.000 1.855 144 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 144 A C 2.570 180.339 177.584 0.308 0.000 1.191 144 A CA 2.371 54.570 52.037 0.270 0.000 0.613 144 A CB -1.242 17.930 19.000 0.287 0.000 0.829 144 A HN 0.974 nan 8.150 nan 0.000 0.442 145 A N 0.206 123.202 122.820 0.295 0.000 1.865 145 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 145 A C 1.777 179.400 177.584 0.065 0.000 1.191 145 A CA 1.872 53.993 52.037 0.141 0.000 0.623 145 A CB -0.871 18.217 19.000 0.148 0.000 0.826 145 A HN 0.546 nan 8.150 nan 0.000 0.444 146 D N -0.030 120.427 120.400 0.096 0.000 2.170 146 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 146 D C 1.931 178.329 176.300 0.162 0.000 1.004 146 D CA 1.638 55.674 54.000 0.060 0.000 0.860 146 D CB -0.293 40.569 40.800 0.104 0.000 0.931 146 D HN 0.491 nan 8.370 nan 0.000 0.448 147 L N 0.474 121.842 121.223 0.241 0.000 2.005 147 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 147 L C 2.516 179.518 176.870 0.220 0.000 1.072 147 L CA 1.279 56.280 54.840 0.269 0.000 0.744 147 L CB -0.281 41.887 42.059 0.181 0.000 0.895 147 L HN 0.031 nan 8.230 nan 0.000 0.433 148 R N 0.886 121.423 120.500 0.061 0.000 2.280 148 R HA 0.035 4.375 4.340 -0.000 0.000 0.207 148 R C 1.656 177.947 176.300 -0.014 0.000 1.043 148 R CA 1.047 57.124 56.100 -0.039 0.000 1.006 148 R CB -0.988 29.138 30.300 -0.290 0.000 0.885 148 R HN 0.171 nan 8.270 nan 0.000 0.467 149 A N -0.099 122.718 122.820 -0.005 0.000 2.252 149 A HA 0.061 4.381 4.320 -0.000 0.000 0.207 149 A C 0.622 178.131 177.584 -0.124 0.000 1.194 149 A CA 0.203 52.194 52.037 -0.077 0.000 0.809 149 A CB -0.718 18.207 19.000 -0.124 0.000 0.814 149 A HN 0.441 nan 8.150 nan 0.000 0.482 150 Y N -1.921 118.325 120.300 -0.091 0.000 2.482 150 Y HA 0.256 4.806 4.550 -0.000 0.000 0.270 150 Y C 2.177 178.063 175.900 -0.022 0.000 1.152 150 Y CA 0.858 58.879 58.100 -0.130 0.000 1.292 150 Y CB 0.398 38.714 38.460 -0.242 0.000 1.070 150 Y HN 0.366 nan 8.280 nan 0.000 0.528 151 R N -1.607 118.981 120.500 0.146 0.000 4.485 151 R HA 0.226 4.566 4.340 -0.000 0.000 0.062 151 R C -0.774 175.589 176.300 0.106 0.000 0.733 151 R CA -0.094 56.110 56.100 0.174 0.000 1.826 151 R CB 0.392 30.823 30.300 0.220 0.000 1.459 151 R HN -0.069 nan 8.270 nan 0.000 0.422 152 R N 0.180 120.723 120.500 0.071 0.000 1.082 152 R HA -0.085 4.255 4.340 -0.000 0.000 0.424 152 R C -2.906 173.414 176.300 0.035 0.000 1.359 152 R CA 0.456 56.565 56.100 0.015 0.000 1.252 152 R CB -0.861 29.430 30.300 -0.015 0.000 3.555 152 R HN 0.164 nan 8.270 nan 0.000 0.502 153 P HA -0.020 nan 4.420 nan 0.000 0.263 153 P C -0.589 176.707 177.300 -0.008 0.000 1.175 153 P CA 0.342 63.444 63.100 0.003 0.000 0.761 153 P CB 0.431 32.119 31.700 -0.019 0.000 0.794 154 E N 5.077 125.279 120.200 0.003 0.000 2.197 154 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 154 E C -2.396 174.128 176.600 -0.127 0.000 0.995 154 E CA -2.508 53.879 56.400 -0.022 0.000 0.808 154 E CB 1.125 30.877 29.700 0.087 0.000 1.093 154 E HN 0.216 nan 8.360 nan 0.000 0.394 155 P HA -0.001 nan 4.420 nan 0.000 0.299 155 P C -0.822 176.098 177.300 -0.633 0.000 1.515 155 P CA 0.872 63.694 63.100 -0.464 0.000 0.770 155 P CB -0.661 30.713 31.700 -0.543 0.000 1.614 156 Y N -2.962 117.339 120.300 0.002 0.000 2.666 156 Y HA 0.305 4.855 4.550 -0.000 0.000 0.260 156 Y C 1.669 177.567 175.900 -0.004 0.000 1.089 156 Y CA -0.247 57.853 58.100 -0.000 0.000 1.246 156 Y CB 0.758 39.219 38.460 0.002 0.000 1.353 156 Y HN -0.207 nan 8.280 nan 0.000 0.558 157 K N -1.189 119.265 120.400 0.090 0.000 3.074 157 K HA 0.350 4.670 4.320 -0.000 0.000 0.199 157 K C 1.025 177.626 176.600 0.003 0.000 2.101 157 K CA 1.071 57.385 56.287 0.045 0.000 1.479 157 K CB 0.480 33.009 32.500 0.048 0.000 2.392 157 K HN 0.034 nan 8.250 nan 0.000 0.591 158 G N 1.405 110.204 108.800 -0.002 0.000 2.211 158 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 158 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 158 G C -0.719 174.165 174.900 -0.026 0.000 0.997 158 G CA 0.132 45.220 45.100 -0.020 0.000 0.652 158 G HN 0.109 nan 8.290 nan 0.000 0.500 159 K N 0.713 121.090 120.400 -0.039 0.000 2.559 159 K HA 0.398 4.718 4.320 -0.000 0.000 0.279 159 K C 0.878 177.494 176.600 0.026 0.000 0.967 159 K CA 1.205 57.425 56.287 -0.110 0.000 1.000 159 K CB 0.286 32.716 32.500 -0.117 0.000 0.890 159 K HN 1.651 nan 8.250 nan 0.000 0.501 160 G N -0.195 108.636 108.800 0.052 0.000 2.440 160 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.684 160 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.684 160 G C -0.997 173.991 174.900 0.147 0.000 1.309 160 G CA -1.004 44.273 45.100 0.295 0.000 0.931 160 G HN 0.387 nan 8.290 nan 0.000 0.612 161 V N 2.350 122.351 119.914 0.145 0.000 2.439 161 V HA 0.589 4.709 4.120 -0.000 0.000 0.271 161 V C 0.794 176.873 176.094 -0.024 0.000 1.040 161 V CA 0.365 62.701 62.300 0.059 0.000 1.002 161 V CB 0.550 32.403 31.823 0.049 0.000 1.000 161 V HN 1.077 nan 8.190 nan 0.000 0.477 162 R N 4.194 124.670 120.500 -0.040 0.000 2.725 162 R HA 0.344 4.684 4.340 -0.000 0.000 0.277 162 R C -1.390 174.889 176.300 -0.035 0.000 0.987 162 R CA -0.965 55.070 56.100 -0.108 0.000 0.901 162 R CB 0.838 31.107 30.300 -0.051 0.000 1.207 162 R HN 0.390 nan 8.270 nan 0.000 0.463 163 Y N 1.736 122.050 120.300 0.024 0.000 2.804 163 Y HA -0.020 4.530 4.550 -0.000 0.000 0.338 163 Y C 1.883 177.791 175.900 0.013 0.000 1.252 163 Y CA 1.019 59.130 58.100 0.018 0.000 1.576 163 Y CB -0.082 38.386 38.460 0.012 0.000 1.223 163 Y HN 0.868 nan 8.280 nan 0.000 0.536 164 A N 2.584 125.511 122.820 0.179 0.000 2.054 164 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 164 A C 1.141 178.773 177.584 0.080 0.000 1.169 164 A CA 2.010 54.106 52.037 0.097 0.000 0.655 164 A CB -0.454 18.591 19.000 0.074 0.000 0.812 164 A HN 0.739 nan 8.150 nan 0.000 0.462 165 D N -0.595 119.863 120.400 0.096 0.000 2.590 165 D HA 0.303 4.943 4.640 -0.000 0.000 0.280 165 D C 0.258 176.606 176.300 0.080 0.000 1.197 165 D CA -0.275 53.762 54.000 0.061 0.000 0.967 165 D CB 0.242 41.058 40.800 0.027 0.000 0.987 165 D HN 0.474 nan 8.370 nan 0.000 0.508 166 E N 0.495 120.744 120.200 0.082 0.000 2.504 166 E HA 0.329 4.679 4.350 -0.000 0.000 0.235 166 E C 0.177 176.803 176.600 0.043 0.000 0.827 166 E CA -0.491 55.958 56.400 0.081 0.000 0.903 166 E CB 0.347 30.108 29.700 0.101 0.000 1.622 166 E HN 0.016 nan 8.360 nan 0.000 0.392 167 V N -2.442 117.491 119.914 0.032 0.000 2.939 167 V HA 0.323 4.443 4.120 -0.000 0.000 0.228 167 V C 0.811 176.908 176.094 0.004 0.000 1.162 167 V CA 0.336 62.645 62.300 0.015 0.000 1.222 167 V CB -0.714 31.116 31.823 0.010 0.000 1.053 167 V HN 0.511 nan 8.190 nan 0.000 0.504 168 V N 1.814 121.727 119.914 -0.003 0.000 5.534 168 V HA -0.217 3.903 4.120 -0.000 0.000 0.325 168 V C 1.548 177.628 176.094 -0.024 0.000 0.622 168 V CA 1.044 63.334 62.300 -0.017 0.000 1.198 168 V CB -2.001 29.813 31.823 -0.015 0.000 1.407 168 V HN 0.705 nan 8.190 nan 0.000 0.477 169 R N 1.983 122.464 120.500 -0.031 0.000 2.070 169 R HA 0.096 4.436 4.340 -0.000 0.000 0.227 169 R C 1.134 177.408 176.300 -0.044 0.000 1.147 169 R CA 1.607 57.687 56.100 -0.033 0.000 0.924 169 R CB -0.103 30.177 30.300 -0.035 0.000 0.827 169 R HN 1.533 nan 8.270 nan 0.000 0.431 170 T N -0.739 113.769 114.554 -0.077 0.000 0.543 170 T HA -0.144 4.206 4.350 -0.000 0.000 0.774 170 T C -0.646 174.015 174.700 -0.066 0.000 0.992 170 T CA 0.239 62.273 62.100 -0.109 0.000 4.075 170 T CB -0.251 68.572 68.868 -0.075 0.000 2.302 170 T HN 0.120 nan 8.240 nan 0.000 0.398 171 K N 2.456 122.809 120.400 -0.078 0.000 2.331 171 K HA 0.540 4.860 4.320 -0.000 0.000 0.238 171 K C 0.872 177.533 176.600 0.101 0.000 1.058 171 K CA -0.675 55.615 56.287 0.005 0.000 0.871 171 K CB 1.273 33.774 32.500 0.002 0.000 1.292 171 K HN 0.986 nan 8.250 nan 0.000 0.470 172 E N 0.086 120.348 120.200 0.104 0.000 2.397 172 E HA 0.445 4.795 4.350 -0.000 0.000 0.254 172 E C -0.481 176.231 176.600 0.186 0.000 1.231 172 E CA -0.781 55.694 56.400 0.126 0.000 0.954 172 E CB 0.487 30.227 29.700 0.067 0.000 1.024 172 E HN 0.473 nan 8.360 nan 0.000 0.481 173 A N 0.933 123.816 122.820 0.105 0.000 2.316 173 A HA 0.165 4.485 4.320 -0.000 0.000 0.284 173 A C 0.096 177.691 177.584 0.019 0.000 1.115 173 A CA -0.665 51.385 52.037 0.022 0.000 0.812 173 A CB 0.560 19.487 19.000 -0.121 0.000 1.064 173 A HN 0.650 nan 8.150 nan 0.000 0.489 174 K N 2.288 122.694 120.400 0.011 0.000 2.160 174 K HA -0.021 4.299 4.320 -0.000 0.000 0.263 174 K C -0.648 175.948 176.600 -0.008 0.000 1.120 174 K CA 0.219 56.513 56.287 0.011 0.000 1.115 174 K CB -0.051 32.455 32.500 0.010 0.000 0.971 174 K HN 0.369 nan 8.250 nan 0.000 0.400 175 K N 4.764 125.163 120.400 -0.001 0.000 2.250 175 K HA 0.121 4.441 4.320 -0.000 0.000 0.285 175 K C 0.028 176.626 176.600 -0.004 0.000 1.097 175 K CA -0.109 56.175 56.287 -0.007 0.000 0.913 175 K CB 0.882 33.380 32.500 -0.003 0.000 1.179 175 K HN 0.472 nan 8.250 nan 0.000 0.462 176 K N 0.000 120.396 120.400 -0.007 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 176 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543