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 2wrr_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.716 31.700 0.026 0.000 0.726 3 L N 0.212 121.442 121.223 0.011 0.000 1.246 3 L HA 0.095 4.435 4.340 0.000 0.000 0.049 3 L C -1.473 175.378 176.870 -0.031 0.000 1.542 3 L CA 1.049 55.891 54.840 0.004 0.000 1.111 3 L CB -0.646 41.414 42.059 0.002 0.000 2.220 3 L HN 0.661 nan 8.230 nan 0.000 0.434 4 D N 1.498 121.875 120.400 -0.038 0.000 2.168 4 D HA 0.610 5.250 4.640 0.000 0.000 0.246 4 D C -0.125 176.139 176.300 -0.061 0.000 1.050 4 D CA -0.239 53.721 54.000 -0.068 0.000 0.857 4 D CB 2.330 43.104 40.800 -0.044 0.000 1.169 4 D HN 0.159 nan 8.370 nan 0.000 0.453 5 V N 0.490 120.345 119.914 -0.098 0.000 3.103 5 V HA 0.554 4.674 4.120 0.000 0.000 0.311 5 V C 1.444 177.503 176.094 -0.058 0.000 1.322 5 V CA -0.354 61.913 62.300 -0.056 0.000 1.063 5 V CB 0.874 32.682 31.823 -0.024 0.000 1.090 5 V HN 0.771 nan 8.190 nan 0.000 0.462 6 A N -0.089 122.722 122.820 -0.015 0.000 1.836 6 A HA -0.141 4.179 4.320 0.000 0.000 0.215 6 A C 1.947 179.530 177.584 -0.001 0.000 1.214 6 A CA 2.372 54.412 52.037 0.004 0.000 0.636 6 A CB -1.007 18.007 19.000 0.023 0.000 0.847 6 A HN 0.822 nan 8.150 nan 0.000 0.451 7 L N -1.210 120.041 121.223 0.048 0.000 2.123 7 L HA -0.333 4.007 4.340 0.000 0.000 0.217 7 L C 2.618 179.372 176.870 -0.193 0.000 1.081 7 L CA 2.450 57.355 54.840 0.108 0.000 0.772 7 L CB -0.339 41.967 42.059 0.412 0.000 0.890 7 L HN 0.497 nan 8.230 nan 0.000 0.437 8 K N -0.050 120.103 120.400 -0.413 0.000 1.965 8 K HA -0.230 4.090 4.320 0.000 0.000 0.220 8 K C 2.230 178.719 176.600 -0.185 0.000 1.046 8 K CA 1.824 57.731 56.287 -0.634 0.000 0.974 8 K CB -0.413 31.805 32.500 -0.470 0.000 0.738 8 K HN 0.080 nan 8.250 nan 0.000 0.444 9 R N 0.303 120.771 120.500 -0.054 0.000 2.066 9 R HA -0.066 4.274 4.340 0.000 0.000 0.232 9 R C 0.731 177.083 176.300 0.087 0.000 1.131 9 R CA 1.316 57.452 56.100 0.061 0.000 0.955 9 R CB -0.149 30.166 30.300 0.025 0.000 0.851 9 R HN -0.100 nan 8.270 nan 0.000 0.432 10 K N 0.306 120.735 120.400 0.048 0.000 3.387 10 K HA -0.106 4.214 4.320 0.000 0.000 0.300 10 K C -0.254 176.434 176.600 0.146 0.000 0.980 10 K CA 0.237 56.571 56.287 0.078 0.000 1.098 10 K CB -0.357 32.182 32.500 0.064 0.000 1.227 10 K HN 0.261 nan 8.250 nan 0.000 0.367 11 Y N -1.521 118.745 120.300 -0.056 0.000 3.196 11 Y HA 0.038 4.588 4.550 0.000 0.000 0.151 11 Y C 0.587 176.450 175.900 -0.063 0.000 0.881 11 Y CA -0.005 58.019 58.100 -0.126 0.000 1.879 11 Y CB -0.203 38.027 38.460 -0.383 0.000 1.346 11 Y HN 0.136 nan 8.280 nan 0.000 0.308 12 Y N 2.384 122.546 120.300 -0.229 0.000 2.384 12 Y HA -0.109 4.441 4.550 0.000 0.000 0.289 12 Y C 2.175 177.981 175.900 -0.157 0.000 1.152 12 Y CA 1.425 59.334 58.100 -0.319 0.000 1.258 12 Y CB -0.866 37.515 38.460 -0.133 0.000 0.979 12 Y HN 0.514 nan 8.280 nan 0.000 0.549 13 E N 0.385 120.646 120.200 0.100 0.000 2.371 13 E HA -0.068 4.282 4.350 0.000 0.000 0.194 13 E C 0.935 177.548 176.600 0.021 0.000 1.012 13 E CA 1.188 57.622 56.400 0.056 0.000 0.860 13 E CB -0.039 29.700 29.700 0.065 0.000 0.811 13 E HN 0.647 nan 8.360 nan 0.000 0.502 14 E N 0.534 120.737 120.200 0.006 0.000 3.100 14 E HA 0.030 4.380 4.350 0.000 0.000 0.191 14 E C 2.106 178.698 176.600 -0.013 0.000 1.097 14 E CA 0.444 56.850 56.400 0.009 0.000 1.339 14 E CB 0.065 29.787 29.700 0.036 0.000 1.330 14 E HN 0.030 nan 8.360 nan 0.000 0.511 15 V N 2.652 122.550 119.914 -0.027 0.000 2.218 15 V HA -0.333 3.787 4.120 0.000 0.000 0.251 15 V C 2.281 178.320 176.094 -0.092 0.000 1.057 15 V CA 2.013 64.287 62.300 -0.042 0.000 1.022 15 V CB -0.865 30.921 31.823 -0.062 0.000 0.645 15 V HN 0.190 nan 8.190 nan 0.000 0.451 16 R N 0.741 121.111 120.500 -0.216 0.000 2.179 16 R HA -0.186 4.154 4.340 0.000 0.000 0.238 16 R C 0.545 176.829 176.300 -0.027 0.000 1.119 16 R CA 2.594 58.620 56.100 -0.123 0.000 0.915 16 R CB -2.851 27.384 30.300 -0.107 0.000 0.870 16 R HN 0.540 nan 8.270 nan 0.000 0.432 17 P HA -0.171 nan 4.420 nan 0.000 0.219 17 P C 0.989 178.283 177.300 -0.010 0.000 1.144 17 P CA 1.473 64.569 63.100 -0.008 0.000 0.806 17 P CB 0.152 31.847 31.700 -0.009 0.000 0.771 18 E N 0.386 120.579 120.200 -0.012 0.000 2.034 18 E HA -0.032 4.318 4.350 0.000 0.000 0.192 18 E C 2.294 178.887 176.600 -0.011 0.000 0.963 18 E CA 0.494 56.883 56.400 -0.019 0.000 0.831 18 E CB -1.248 28.446 29.700 -0.011 0.000 0.801 18 E HN -0.008 nan 8.360 nan 0.000 0.463 19 L N 0.609 121.852 121.223 0.033 0.000 2.058 19 L HA -0.324 4.016 4.340 0.000 0.000 0.226 19 L C 2.613 179.564 176.870 0.134 0.000 1.089 19 L CA 1.972 56.887 54.840 0.124 0.000 0.799 19 L CB -0.816 41.339 42.059 0.160 0.000 0.900 19 L HN 0.307 nan 8.230 nan 0.000 0.442 20 I N -1.357 119.275 120.570 0.102 0.000 2.162 20 I HA -0.251 3.919 4.170 0.000 0.000 0.238 20 I C 2.852 178.944 176.117 -0.041 0.000 1.076 20 I CA 1.064 62.426 61.300 0.104 0.000 1.353 20 I CB -0.540 37.550 38.000 0.149 0.000 1.063 20 I HN 0.262 nan 8.210 nan 0.000 0.408 21 R N 1.324 121.808 120.500 -0.026 0.000 2.103 21 R HA -0.209 4.131 4.340 0.000 0.000 0.242 21 R C 2.527 178.755 176.300 -0.120 0.000 1.142 21 R CA 1.593 57.660 56.100 -0.056 0.000 0.960 21 R CB -0.351 29.925 30.300 -0.040 0.000 0.858 21 R HN 0.238 nan 8.270 nan 0.000 0.439 22 R N -0.211 120.196 120.500 -0.154 0.000 2.081 22 R HA -0.124 4.216 4.340 0.000 0.000 0.235 22 R C 1.795 177.852 176.300 -0.405 0.000 1.131 22 R CA 1.503 57.440 56.100 -0.273 0.000 0.960 22 R CB -0.342 29.763 30.300 -0.324 0.000 0.856 22 R HN 0.269 nan 8.270 nan 0.000 0.436 23 F N -0.173 119.553 119.950 -0.373 0.000 2.765 23 F HA 0.215 4.742 4.527 0.000 0.000 0.302 23 F C 0.986 176.391 175.800 -0.659 0.000 1.111 23 F CA 0.447 58.115 58.000 -0.553 0.000 1.359 23 F CB 0.443 38.957 39.000 -0.811 0.000 1.097 23 F HN 0.230 nan 8.300 nan 0.000 0.577 24 G N 0.962 109.564 108.800 -0.330 0.000 2.460 24 G HA2 -0.272 3.688 3.960 0.000 0.000 0.259 24 G HA3 -0.272 3.688 3.960 0.000 0.000 0.259 24 G C -0.944 173.948 174.900 -0.013 0.000 0.959 24 G CA -0.324 44.690 45.100 -0.143 0.000 1.330 24 G HN 0.211 nan 8.290 nan 0.000 0.451 25 Y N -0.494 119.859 120.300 0.087 0.000 2.857 25 Y HA 0.717 5.267 4.550 0.000 0.000 0.318 25 Y C 1.134 177.066 175.900 0.055 0.000 1.313 25 Y CA -0.684 57.460 58.100 0.074 0.000 1.117 25 Y CB 0.715 39.226 38.460 0.085 0.000 1.344 25 Y HN 0.431 nan 8.280 nan 0.000 0.525 26 Q N 0.410 120.353 119.800 0.238 0.000 2.258 26 Q HA 0.131 4.471 4.340 0.000 0.000 0.173 26 Q C -0.514 175.541 176.000 0.092 0.000 0.618 26 Q CA -0.004 55.876 55.803 0.129 0.000 0.841 26 Q CB 0.049 28.844 28.738 0.095 0.000 1.177 26 Q HN 0.712 nan 8.270 nan 0.000 0.441 27 N N 2.467 121.217 118.700 0.084 0.000 2.514 27 N HA 0.141 4.881 4.740 0.000 0.000 0.277 27 N C 0.155 175.706 175.510 0.068 0.000 1.126 27 N CA -0.246 52.835 53.050 0.051 0.000 0.978 27 N CB 2.100 40.630 38.487 0.072 0.000 1.106 27 N HN 0.016 nan 8.380 nan 0.000 0.461 28 V N 2.787 122.683 119.914 -0.029 0.000 2.031 28 V HA -0.032 4.088 4.120 0.000 0.000 0.269 28 V C 0.413 176.536 176.094 0.048 0.000 1.799 28 V CA 0.544 62.832 62.300 -0.021 0.000 1.717 28 V CB -2.001 29.738 31.823 -0.139 0.000 1.518 28 V HN 0.770 nan 8.190 nan 0.000 0.499 29 W N -0.381 120.934 121.300 0.025 0.000 5.217 29 W HA 0.075 4.735 4.660 0.000 0.000 0.176 29 W C 1.986 178.481 176.519 -0.040 0.000 1.081 29 W CA -0.081 57.268 57.345 0.007 0.000 1.972 29 W CB 0.511 29.970 29.460 -0.002 0.000 0.649 29 W HN 0.241 nan 8.180 nan 0.000 1.057 30 E N 1.390 121.699 120.200 0.182 0.000 2.333 30 E HA -0.163 4.187 4.350 0.000 0.000 0.200 30 E C 0.816 177.302 176.600 -0.191 0.000 1.010 30 E CA 0.534 56.881 56.400 -0.089 0.000 0.841 30 E CB -0.030 29.552 29.700 -0.197 0.000 0.757 30 E HN -0.118 nan 8.360 nan 0.000 0.508 31 V N 2.578 122.510 119.914 0.030 0.000 2.540 31 V HA 0.081 4.201 4.120 0.000 0.000 0.297 31 V C -2.131 174.037 176.094 0.123 0.000 1.024 31 V CA -1.530 60.845 62.300 0.124 0.000 1.105 31 V CB 0.736 32.706 31.823 0.245 0.000 0.938 31 V HN 0.154 nan 8.190 nan 0.000 0.482 32 P HA 0.521 nan 4.420 nan 0.000 0.276 32 P C -1.513 175.892 177.300 0.175 0.000 1.252 32 P CA -0.462 62.682 63.100 0.073 0.000 0.802 32 P CB 1.087 32.791 31.700 0.006 0.000 1.035 33 R N -0.322 120.266 120.500 0.146 0.000 2.739 33 R HA 0.429 4.769 4.340 0.000 0.000 0.266 33 R C -0.831 175.501 176.300 0.054 0.000 1.044 33 R CA -1.079 55.138 56.100 0.195 0.000 0.885 33 R CB -1.105 29.402 30.300 0.346 0.000 1.260 33 R HN 0.263 nan 8.270 nan 0.000 0.477 34 L N -0.810 120.377 121.223 -0.061 0.000 2.514 34 L HA 0.323 4.663 4.340 0.000 0.000 0.280 34 L C 1.048 177.845 176.870 -0.120 0.000 1.223 34 L CA 0.289 55.034 54.840 -0.158 0.000 0.864 34 L CB 0.331 42.168 42.059 -0.370 0.000 1.118 34 L HN 1.007 nan 8.230 nan 0.000 0.494 35 E N 1.772 121.913 120.200 -0.099 0.000 2.207 35 E HA 0.120 4.470 4.350 0.000 0.000 0.197 35 E C 0.451 176.995 176.600 -0.093 0.000 0.914 35 E CA 0.121 56.481 56.400 -0.066 0.000 0.914 35 E CB 0.442 30.117 29.700 -0.041 0.000 0.893 35 E HN 0.736 nan 8.360 nan 0.000 0.479 36 K N -0.281 120.060 120.400 -0.100 0.000 2.614 36 K HA 0.325 4.645 4.320 0.000 0.000 0.293 36 K C -1.910 174.645 176.600 -0.075 0.000 1.045 36 K CA -0.635 55.594 56.287 -0.097 0.000 0.880 36 K CB 1.485 33.951 32.500 -0.056 0.000 1.552 36 K HN 0.003 nan 8.250 nan 0.000 0.404 37 V N 0.485 120.364 119.914 -0.059 0.000 2.733 37 V HA 0.544 4.664 4.120 0.000 0.000 0.306 37 V C -1.118 174.959 176.094 -0.028 0.000 1.084 37 V CA -0.878 61.410 62.300 -0.020 0.000 0.905 37 V CB 2.003 33.829 31.823 0.006 0.000 1.010 37 V HN 0.532 nan 8.190 nan 0.000 0.424 38 V N 5.625 125.536 119.914 -0.004 0.000 2.638 38 V HA 0.633 4.753 4.120 0.000 0.000 0.306 38 V C -0.454 175.641 176.094 0.002 0.000 1.052 38 V CA -0.487 61.803 62.300 -0.017 0.000 0.885 38 V CB 1.918 33.732 31.823 -0.014 0.000 0.999 38 V HN 0.827 nan 8.190 nan 0.000 0.424 39 I N 1.342 121.901 120.570 -0.017 0.000 2.740 39 I HA 0.736 4.906 4.170 0.000 0.000 0.303 39 I C -0.754 175.362 176.117 -0.002 0.000 1.044 39 I CA -0.584 60.720 61.300 0.007 0.000 1.064 39 I CB 2.424 40.434 38.000 0.016 0.000 1.249 39 I HN 0.628 nan 8.210 nan 0.000 0.433 40 N N 3.886 122.592 118.700 0.010 0.000 2.519 40 N HA 0.240 4.980 4.740 0.000 0.000 0.291 40 N C -0.440 175.074 175.510 0.007 0.000 1.107 40 N CA -0.384 52.667 53.050 0.003 0.000 0.904 40 N CB 2.500 40.985 38.487 -0.004 0.000 1.500 40 N HN 0.882 nan 8.380 nan 0.000 0.510 41 Q N 2.265 122.070 119.800 0.008 0.000 2.008 41 Q HA 0.106 4.446 4.340 0.000 0.000 0.196 41 Q C 1.325 177.322 176.000 -0.006 0.000 0.973 41 Q CA 1.484 57.292 55.803 0.007 0.000 0.826 41 Q CB -0.036 28.711 28.738 0.014 0.000 0.894 41 Q HN 0.918 nan 8.270 nan 0.000 0.439 42 G N 0.842 109.637 108.800 -0.008 0.000 4.236 42 G HA2 -0.428 3.532 3.960 0.000 0.000 0.222 42 G HA3 -0.428 3.532 3.960 0.000 0.000 0.222 42 G C 0.715 175.603 174.900 -0.021 0.000 1.354 42 G CA 0.604 45.695 45.100 -0.015 0.000 0.966 42 G HN 0.213 nan 8.290 nan 0.000 0.624 43 L N -0.718 120.489 121.223 -0.027 0.000 4.638 43 L HA -0.289 4.051 4.340 0.000 0.000 0.053 43 L C 2.424 179.264 176.870 -0.050 0.000 3.458 43 L CA 4.169 58.986 54.840 -0.037 0.000 1.370 43 L CB -1.849 40.195 42.059 -0.025 0.000 3.074 43 L HN 2.602 nan 8.230 nan 0.000 0.881 44 G N -1.489 107.286 108.800 -0.041 0.000 2.173 44 G HA2 -0.117 3.843 3.960 0.000 0.000 0.142 44 G HA3 -0.117 3.843 3.960 0.000 0.000 0.142 44 G C 0.432 175.308 174.900 -0.040 0.000 1.019 44 G CA 0.451 45.525 45.100 -0.043 0.000 0.699 44 G HN 0.515 nan 8.290 nan 0.000 0.495 45 E N 0.337 120.517 120.200 -0.034 0.000 2.501 45 E HA 0.093 4.443 4.350 0.000 0.000 0.203 45 E C 1.585 178.179 176.600 -0.010 0.000 1.072 45 E CA 0.856 57.241 56.400 -0.024 0.000 0.885 45 E CB -0.260 29.430 29.700 -0.017 0.000 0.813 45 E HN 1.028 nan 8.360 nan 0.000 0.556 46 A N 1.487 124.303 122.820 -0.008 0.000 3.056 46 A HA 0.217 4.537 4.320 0.000 0.000 0.274 46 A C 0.729 178.316 177.584 0.006 0.000 1.661 46 A CA -0.295 51.742 52.037 0.000 0.000 1.363 46 A CB -0.090 18.910 19.000 -0.000 0.000 1.139 46 A HN -0.113 nan 8.150 nan 0.000 0.598 47 K N 0.578 120.985 120.400 0.012 0.000 3.860 47 K HA 0.347 4.667 4.320 0.000 0.000 0.165 47 K C 0.177 176.792 176.600 0.025 0.000 1.146 47 K CA 0.486 56.788 56.287 0.025 0.000 1.673 47 K CB 0.037 32.559 32.500 0.037 0.000 2.306 47 K HN 0.641 nan 8.250 nan 0.000 0.504 48 E N 0.880 121.097 120.200 0.028 0.000 2.202 48 E HA 0.239 4.589 4.350 0.000 0.000 0.272 48 E C -1.442 175.169 176.600 0.018 0.000 0.951 48 E CA -0.430 55.984 56.400 0.023 0.000 0.813 48 E CB 1.452 31.168 29.700 0.026 0.000 1.151 48 E HN 0.401 nan 8.360 nan 0.000 0.398 49 D N 2.019 122.428 120.400 0.014 0.000 3.639 49 D HA -0.176 4.464 4.640 0.000 0.000 0.253 49 D C -0.827 175.479 176.300 0.009 0.000 1.049 49 D CA 0.812 54.819 54.000 0.011 0.000 1.059 49 D CB -1.056 39.751 40.800 0.012 0.000 0.953 49 D HN 0.837 nan 8.370 nan 0.000 0.420 50 A N 2.551 125.376 122.820 0.008 0.000 2.251 50 A HA -0.205 4.115 4.320 0.000 0.000 0.283 50 A C 0.165 177.753 177.584 0.007 0.000 1.415 50 A CA 1.140 53.181 52.037 0.007 0.000 0.742 50 A CB -0.446 18.557 19.000 0.006 0.000 1.151 50 A HN 0.431 nan 8.150 nan 0.000 0.354 51 R N 1.792 122.296 120.500 0.007 0.000 2.278 51 R HA 0.345 4.685 4.340 0.000 0.000 0.322 51 R C 1.481 177.783 176.300 0.004 0.000 1.058 51 R CA -0.141 55.962 56.100 0.006 0.000 0.991 51 R CB 0.176 30.480 30.300 0.007 0.000 1.140 51 R HN 0.776 nan 8.270 nan 0.000 0.518 52 I N -0.396 120.176 120.570 0.004 0.000 2.272 52 I HA 0.004 4.174 4.170 0.000 0.000 0.235 52 I C 0.645 176.763 176.117 0.002 0.000 1.071 52 I CA 0.530 61.832 61.300 0.003 0.000 1.374 52 I CB -0.475 37.526 38.000 0.002 0.000 1.121 52 I HN 0.251 nan 8.210 nan 0.000 0.420 53 L N 1.696 122.921 121.223 0.003 0.000 3.533 53 L HA -0.198 4.142 4.340 0.000 0.000 0.477 53 L C 0.443 177.314 176.870 0.003 0.000 1.306 53 L CA 0.732 55.574 54.840 0.003 0.000 0.850 53 L CB -2.222 39.838 42.059 0.001 0.000 1.654 53 L HN 0.600 nan 8.230 nan 0.000 0.863 54 E N -1.285 118.917 120.200 0.002 0.000 2.441 54 E HA 0.073 4.423 4.350 0.000 0.000 0.212 54 E C 1.711 178.313 176.600 0.003 0.000 0.840 54 E CA -0.039 56.361 56.400 0.001 0.000 1.143 54 E CB 0.136 29.835 29.700 -0.001 0.000 1.153 54 E HN 0.178 nan 8.360 nan 0.000 0.539 55 K N 1.225 121.627 120.400 0.004 0.000 2.365 55 K HA 0.121 4.441 4.320 0.000 0.000 0.199 55 K C 1.237 177.844 176.600 0.010 0.000 1.045 55 K CA 1.010 57.301 56.287 0.006 0.000 0.962 55 K CB 0.052 32.555 32.500 0.005 0.000 0.759 55 K HN 0.155 nan 8.250 nan 0.000 0.469 56 A N -0.336 122.490 122.820 0.011 0.000 2.275 56 A HA 0.310 4.630 4.320 0.000 0.000 0.212 56 A C 1.685 179.279 177.584 0.017 0.000 1.201 56 A CA 0.741 52.788 52.037 0.017 0.000 0.843 56 A CB 0.032 19.040 19.000 0.014 0.000 0.873 56 A HN 0.267 nan 8.150 nan 0.000 0.492 57 A N -0.356 122.470 122.820 0.010 0.000 2.252 57 A HA 0.226 4.546 4.320 0.000 0.000 0.213 57 A C 1.869 179.453 177.584 0.001 0.000 1.188 57 A CA 0.989 53.029 52.037 0.004 0.000 0.863 57 A CB -0.002 18.997 19.000 -0.002 0.000 0.893 57 A HN 0.524 nan 8.150 nan 0.000 0.495 58 Q N 0.927 120.729 119.800 0.003 0.000 2.373 58 Q HA -0.025 4.315 4.340 0.000 0.000 0.210 58 Q C 1.383 177.385 176.000 0.003 0.000 0.913 58 Q CA 1.347 57.148 55.803 -0.002 0.000 0.911 58 Q CB -0.729 28.008 28.738 -0.002 0.000 1.040 58 Q HN 0.717 nan 8.270 nan 0.000 0.521 59 E N 0.599 120.811 120.200 0.020 0.000 2.118 59 E HA -0.174 4.176 4.350 0.000 0.000 0.195 59 E C 1.211 177.836 176.600 0.041 0.000 0.992 59 E CA 0.955 57.377 56.400 0.038 0.000 0.804 59 E CB -0.391 29.345 29.700 0.060 0.000 0.741 59 E HN 0.261 nan 8.360 nan 0.000 0.458 60 L N 0.547 121.792 121.223 0.037 0.000 2.747 60 L HA 0.202 4.542 4.340 0.000 0.000 0.248 60 L C 0.905 177.748 176.870 -0.044 0.000 1.191 60 L CA 0.735 55.591 54.840 0.026 0.000 1.003 60 L CB -0.806 41.273 42.059 0.033 0.000 1.235 60 L HN 0.306 nan 8.230 nan 0.000 0.426 61 A N -1.370 121.422 122.820 -0.046 0.000 1.935 61 A HA 0.135 4.455 4.320 0.000 0.000 0.202 61 A C 1.695 179.237 177.584 -0.070 0.000 1.772 61 A CA 0.050 52.049 52.037 -0.064 0.000 1.013 61 A CB -0.094 18.882 19.000 -0.039 0.000 1.077 61 A HN 0.252 nan 8.150 nan 0.000 0.565 62 L N 1.546 122.741 121.223 -0.047 0.000 2.021 62 L HA -0.266 4.074 4.340 0.000 0.000 0.215 62 L C 2.543 179.367 176.870 -0.076 0.000 1.074 62 L CA 2.441 57.256 54.840 -0.042 0.000 0.760 62 L CB -1.348 40.698 42.059 -0.022 0.000 0.889 62 L HN 0.704 nan 8.230 nan 0.000 0.433 63 I N -3.169 117.318 120.570 -0.137 0.000 2.091 63 I HA -0.298 3.872 4.170 0.000 0.000 0.239 63 I C 2.426 178.440 176.117 -0.172 0.000 1.061 63 I CA 2.455 63.563 61.300 -0.320 0.000 1.317 63 I CB -1.172 36.459 38.000 -0.616 0.000 1.031 63 I HN 0.268 nan 8.210 nan 0.000 0.401 64 T N -0.760 113.669 114.554 -0.208 0.000 3.065 64 T HA 0.354 4.704 4.350 0.000 0.000 0.252 64 T C 1.560 176.181 174.700 -0.131 0.000 1.099 64 T CA 0.750 62.665 62.100 -0.309 0.000 1.063 64 T CB -0.526 67.956 68.868 -0.644 0.000 0.948 64 T HN 0.912 nan 8.240 nan 0.000 0.506 65 G N 0.706 109.459 108.800 -0.078 0.000 2.220 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.269 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.269 65 G C 0.032 174.900 174.900 -0.053 0.000 0.977 65 G CA 0.751 45.827 45.100 -0.039 0.000 0.634 65 G HN 0.658 nan 8.290 nan 0.000 0.539 66 Q N -0.397 119.347 119.800 -0.094 0.000 2.486 66 Q HA 0.637 4.977 4.340 0.000 0.000 0.274 66 Q C -0.488 175.463 176.000 -0.083 0.000 1.076 66 Q CA -1.052 54.700 55.803 -0.084 0.000 0.872 66 Q CB 1.061 29.735 28.738 -0.107 0.000 1.383 66 Q HN 0.234 nan 8.270 nan 0.000 0.478 67 K N 0.699 121.061 120.400 -0.064 0.000 2.316 67 K HA 0.578 4.898 4.320 0.000 0.000 0.251 67 K C -2.808 173.762 176.600 -0.050 0.000 0.934 67 K CA -2.330 53.926 56.287 -0.051 0.000 0.802 67 K CB 0.940 33.420 32.500 -0.034 0.000 1.171 67 K HN 0.274 nan 8.250 nan 0.000 0.426 68 P HA 0.108 nan 4.420 nan 0.000 0.270 68 P C -0.877 176.406 177.300 -0.028 0.000 1.223 68 P CA -0.269 62.809 63.100 -0.036 0.000 0.785 68 P CB 0.481 32.165 31.700 -0.026 0.000 0.923 69 A N 2.464 125.269 122.820 -0.025 0.000 2.444 69 A HA 0.291 4.611 4.320 0.000 0.000 0.332 69 A C 0.003 177.578 177.584 -0.015 0.000 1.430 69 A CA -0.635 51.390 52.037 -0.020 0.000 0.975 69 A CB -0.474 18.514 19.000 -0.021 0.000 1.147 69 A HN 0.385 nan 8.150 nan 0.000 0.524 70 V N 3.379 123.286 119.914 -0.012 0.000 2.885 70 V HA -0.089 4.031 4.120 0.000 0.000 0.230 70 V C 1.059 177.148 176.094 -0.009 0.000 1.023 70 V CA 1.078 63.373 62.300 -0.009 0.000 1.222 70 V CB -1.687 30.131 31.823 -0.008 0.000 1.062 70 V HN 0.771 nan 8.190 nan 0.000 0.494 71 T N 6.033 120.582 114.554 -0.009 0.000 2.806 71 T HA 0.403 4.753 4.350 0.000 0.000 0.290 71 T C 0.379 175.075 174.700 -0.007 0.000 0.966 71 T CA -0.602 61.492 62.100 -0.009 0.000 1.060 71 T CB 0.384 69.246 68.868 -0.010 0.000 0.927 71 T HN 0.694 nan 8.240 nan 0.000 0.485 72 R N 2.832 123.329 120.500 -0.005 0.000 2.294 72 R HA 0.676 5.016 4.340 0.000 0.000 0.319 72 R C 0.553 176.851 176.300 -0.003 0.000 0.984 72 R CA -0.806 55.292 56.100 -0.004 0.000 0.861 72 R CB 0.889 31.188 30.300 -0.002 0.000 1.104 72 R HN 0.670 nan 8.270 nan 0.000 0.451 73 A N 3.037 125.855 122.820 -0.003 0.000 2.474 73 A HA -0.088 4.232 4.320 0.000 0.000 0.286 73 A C 0.271 177.855 177.584 0.000 0.000 1.196 73 A CA 0.730 52.766 52.037 -0.002 0.000 0.924 73 A CB 0.194 19.194 19.000 0.000 0.000 1.120 73 A HN 0.747 nan 8.150 nan 0.000 0.530 74 K N -0.545 119.856 120.400 0.001 0.000 4.675 74 K HA 0.335 4.655 4.320 0.000 0.000 0.244 74 K C 0.889 177.492 176.600 0.005 0.000 1.075 74 K CA 0.114 56.402 56.287 0.002 0.000 1.964 74 K CB -0.487 32.013 32.500 0.001 0.000 2.954 74 K HN 0.633 nan 8.250 nan 0.000 0.670 75 K N 0.742 121.146 120.400 0.006 0.000 2.410 75 K HA 0.160 4.481 4.320 0.000 0.000 0.259 75 K C -0.111 176.496 176.600 0.012 0.000 1.099 75 K CA 0.295 56.587 56.287 0.008 0.000 0.844 75 K CB -0.044 32.461 32.500 0.009 0.000 1.096 75 K HN 0.205 nan 8.250 nan 0.000 0.504 76 S N 0.362 116.071 115.700 0.015 0.000 2.593 76 S HA 0.402 4.872 4.470 0.000 0.000 0.297 76 S C -0.228 174.389 174.600 0.029 0.000 1.112 76 S CA -0.732 57.481 58.200 0.021 0.000 1.043 76 S CB 0.924 64.135 63.200 0.017 0.000 1.054 76 S HN 0.286 nan 8.310 nan 0.000 0.516 77 I N 2.533 123.128 120.570 0.042 0.000 2.779 77 I HA 0.249 4.419 4.170 0.000 0.000 0.294 77 I C 1.090 177.244 176.117 0.062 0.000 1.241 77 I CA -0.088 61.249 61.300 0.063 0.000 1.069 77 I CB -0.463 37.593 38.000 0.094 0.000 1.772 77 I HN 0.509 nan 8.210 nan 0.000 0.582 78 S N 2.653 118.374 115.700 0.036 0.000 2.493 78 S HA -0.127 4.343 4.470 0.000 0.000 0.243 78 S C 1.310 175.916 174.600 0.009 0.000 0.991 78 S CA 1.347 59.559 58.200 0.019 0.000 0.957 78 S CB -0.259 62.946 63.200 0.008 0.000 0.756 78 S HN 0.609 nan 8.310 nan 0.000 0.521 79 N N -0.134 118.585 118.700 0.032 0.000 2.238 79 N HA 0.312 5.052 4.740 0.000 0.000 0.222 79 N C -0.884 174.652 175.510 0.043 0.000 1.133 79 N CA 0.045 53.098 53.050 0.005 0.000 0.854 79 N CB 0.595 39.096 38.487 0.023 0.000 1.041 79 N HN 0.125 nan 8.380 nan 0.000 0.510 80 F N 0.532 120.482 119.950 -0.001 0.000 3.693 80 F HA 0.095 4.622 4.527 0.000 0.000 0.473 80 F C -0.502 175.298 175.800 -0.000 0.000 0.780 80 F CA -0.476 57.524 58.000 -0.001 0.000 1.583 80 F CB -0.411 38.589 39.000 -0.001 0.000 2.799 80 F HN -0.283 nan 8.300 nan 0.000 0.747 81 K N 0.135 120.674 120.400 0.231 0.000 1.335 81 K HA -0.161 4.159 4.320 0.000 0.000 0.798 81 K C -0.175 176.477 176.600 0.087 0.000 2.063 81 K CA 0.307 56.681 56.287 0.145 0.000 1.278 81 K CB -0.697 31.894 32.500 0.153 0.000 2.393 81 K HN 0.454 nan 8.250 nan 0.000 0.323 82 L N 1.570 122.830 121.223 0.061 0.000 3.561 82 L HA -0.281 4.059 4.340 0.000 0.000 0.450 82 L C 1.252 178.143 176.870 0.034 0.000 1.220 82 L CA 1.477 56.340 54.840 0.039 0.000 0.729 82 L CB -0.092 41.983 42.059 0.028 0.000 0.934 82 L HN 0.464 nan 8.230 nan 0.000 0.801 83 R N 1.831 122.346 120.500 0.024 0.000 3.018 83 R HA 0.563 4.903 4.340 0.000 0.000 0.243 83 R C 0.310 176.619 176.300 0.014 0.000 1.315 83 R CA -1.099 55.013 56.100 0.020 0.000 1.039 83 R CB 0.477 30.787 30.300 0.017 0.000 1.315 83 R HN 0.352 nan 8.270 nan 0.000 0.492 84 K N -0.631 119.776 120.400 0.011 0.000 3.385 84 K HA -0.316 4.004 4.320 0.000 0.000 0.311 84 K C 0.759 177.363 176.600 0.007 0.000 1.225 84 K CA 1.810 58.102 56.287 0.008 0.000 0.975 84 K CB -1.604 30.901 32.500 0.007 0.000 1.256 84 K HN 1.124 nan 8.250 nan 0.000 0.418 85 G N -0.721 108.084 108.800 0.008 0.000 2.503 85 G HA2 -0.338 3.622 3.960 0.000 0.000 0.235 85 G HA3 -0.338 3.622 3.960 0.000 0.000 0.235 85 G C 0.663 175.565 174.900 0.005 0.000 1.179 85 G CA 0.644 45.747 45.100 0.005 0.000 0.944 85 G HN 0.964 nan 8.290 nan 0.000 0.580 86 M N -1.077 118.524 119.600 0.003 0.000 2.901 86 M HA -0.183 4.297 4.480 0.000 0.000 0.182 86 M C -1.541 174.761 176.300 0.002 0.000 0.641 86 M CA 2.829 58.130 55.300 0.002 0.000 0.689 86 M CB -2.130 30.472 32.600 0.003 0.000 2.484 86 M HN 0.642 nan 8.290 nan 0.000 0.302 87 P HA 0.457 nan 4.420 nan 0.000 0.219 87 P C 0.129 177.428 177.300 -0.002 0.000 1.149 87 P CA -0.031 63.070 63.100 0.001 0.000 0.755 87 P CB 0.520 32.223 31.700 0.004 0.000 1.201 88 I N -1.445 119.123 120.570 -0.004 0.000 2.797 88 I HA 0.666 4.836 4.170 0.000 0.000 0.307 88 I C 0.298 176.409 176.117 -0.011 0.000 1.033 88 I CA -0.561 60.735 61.300 -0.008 0.000 1.071 88 I CB 0.685 38.679 38.000 -0.010 0.000 1.255 88 I HN 0.496 nan 8.210 nan 0.000 0.445 89 G N 3.927 112.720 108.800 -0.011 0.000 1.950 89 G HA2 0.348 4.308 3.960 0.000 0.000 0.231 89 G HA3 0.348 4.308 3.960 0.000 0.000 0.231 89 G C -2.179 172.714 174.900 -0.011 0.000 1.685 89 G CA -0.622 44.471 45.100 -0.012 0.000 0.922 89 G HN 0.303 nan 8.290 nan 0.000 0.717 90 L N 2.940 124.157 121.223 -0.010 0.000 2.341 90 L HA 0.935 5.275 4.340 0.000 0.000 0.278 90 L C 0.246 177.109 176.870 -0.011 0.000 1.005 90 L CA -0.810 54.024 54.840 -0.009 0.000 0.818 90 L CB 1.538 43.594 42.059 -0.005 0.000 1.259 90 L HN 0.795 nan 8.230 nan 0.000 0.418 91 R N 3.670 124.160 120.500 -0.017 0.000 2.817 91 R HA 0.859 5.199 4.340 0.000 0.000 0.268 91 R C -2.210 174.069 176.300 -0.035 0.000 1.027 91 R CA -0.678 55.409 56.100 -0.022 0.000 0.928 91 R CB 1.950 32.239 30.300 -0.019 0.000 1.228 91 R HN 0.391 nan 8.270 nan 0.000 0.469 92 V N 1.950 121.836 119.914 -0.047 0.000 2.822 92 V HA 0.212 4.332 4.120 0.000 0.000 0.275 92 V C -0.787 175.258 176.094 -0.081 0.000 1.267 92 V CA -0.256 62.004 62.300 -0.067 0.000 0.933 92 V CB 1.791 33.560 31.823 -0.089 0.000 1.082 92 V HN 0.989 nan 8.190 nan 0.000 0.465 93 T N 6.977 121.494 114.554 -0.063 0.000 2.680 93 T HA 0.585 4.935 4.350 0.000 0.000 0.314 93 T C -0.269 174.382 174.700 -0.082 0.000 1.045 93 T CA 0.032 62.096 62.100 -0.061 0.000 1.025 93 T CB 0.470 69.314 68.868 -0.041 0.000 1.000 93 T HN 0.647 nan 8.240 nan 0.000 0.535 94 L N 0.726 121.905 121.223 -0.074 0.000 2.641 94 L HA 0.436 4.776 4.340 0.000 0.000 0.261 94 L C -0.619 176.216 176.870 -0.058 0.000 0.926 94 L CA -0.736 54.057 54.840 -0.078 0.000 0.917 94 L CB 1.928 43.914 42.059 -0.120 0.000 1.361 94 L HN 0.532 nan 8.230 nan 0.000 0.417 95 R N 3.117 123.599 120.500 -0.030 0.000 2.686 95 R HA 0.706 5.046 4.340 0.000 0.000 0.283 95 R C -0.670 175.652 176.300 0.036 0.000 0.978 95 R CA -1.056 55.033 56.100 -0.018 0.000 0.897 95 R CB 2.510 32.812 30.300 0.003 0.000 1.192 95 R HN 0.701 nan 8.270 nan 0.000 0.457 96 R N 0.673 121.200 120.500 0.045 0.000 3.315 96 R HA -0.331 4.009 4.340 0.000 0.000 0.657 96 R C -0.543 175.999 176.300 0.404 0.000 0.241 96 R CA 1.123 57.387 56.100 0.273 0.000 2.014 96 R CB -1.163 29.323 30.300 0.311 0.000 0.806 96 R HN 0.821 nan 8.270 nan 0.000 0.643 97 D N 0.454 121.239 120.400 0.642 0.000 2.913 97 D HA -0.344 4.296 4.640 0.000 0.000 0.555 97 D C 1.777 178.282 176.300 0.342 0.000 0.581 97 D CA 3.035 57.274 54.000 0.399 0.000 1.517 97 D CB -0.732 40.186 40.800 0.196 0.000 0.270 97 D HN 0.640 nan 8.370 nan 0.000 0.245 98 R N -0.081 120.538 120.500 0.198 0.000 2.133 98 R HA -0.209 4.131 4.340 0.000 0.000 0.245 98 R C 2.470 178.853 176.300 0.139 0.000 1.137 98 R CA 1.983 58.163 56.100 0.133 0.000 0.947 98 R CB -1.159 29.180 30.300 0.065 0.000 0.865 98 R HN 0.579 nan 8.270 nan 0.000 0.437 99 M N -0.399 119.247 119.600 0.076 0.000 2.082 99 M HA -0.228 4.252 4.480 0.000 0.000 0.258 99 M C 1.732 178.043 176.300 0.019 0.000 1.069 99 M CA 1.947 57.232 55.300 -0.024 0.000 1.102 99 M CB -0.297 32.188 32.600 -0.190 0.000 1.336 99 M HN 0.111 nan 8.290 nan 0.000 0.404 100 W N 0.835 122.180 121.300 0.076 0.000 2.273 100 W HA -0.128 4.532 4.660 0.000 0.000 0.320 100 W C 2.114 178.677 176.519 0.074 0.000 1.173 100 W CA 1.529 58.908 57.345 0.057 0.000 1.199 100 W CB -1.006 28.475 29.460 0.034 0.000 1.195 100 W HN 0.122 nan 8.180 nan 0.000 0.454 101 I N -0.494 120.284 120.570 0.348 0.000 2.367 101 I HA -0.408 3.762 4.170 0.000 0.000 0.260 101 I C 2.131 178.347 176.117 0.165 0.000 1.078 101 I CA 2.006 63.428 61.300 0.203 0.000 1.388 101 I CB -0.747 37.351 38.000 0.163 0.000 1.067 101 I HN 0.101 nan 8.210 nan 0.000 0.450 102 F N 0.399 120.377 119.950 0.045 0.000 2.343 102 F HA 0.067 4.594 4.527 0.000 0.000 0.286 102 F C 2.123 177.929 175.800 0.010 0.000 1.057 102 F CA 0.742 58.739 58.000 -0.005 0.000 1.365 102 F CB -0.186 38.791 39.000 -0.038 0.000 1.114 102 F HN -0.201 nan 8.300 nan 0.000 0.545 103 L N 0.472 121.761 121.223 0.110 0.000 2.127 103 L HA -0.204 4.136 4.340 0.000 0.000 0.211 103 L C 2.234 179.028 176.870 -0.126 0.000 1.089 103 L CA 1.660 56.486 54.840 -0.023 0.000 0.757 103 L CB -0.400 41.706 42.059 0.077 0.000 0.899 103 L HN 0.266 nan 8.230 nan 0.000 0.434 104 E N 1.360 121.542 120.200 -0.031 0.000 2.012 104 E HA -0.307 4.043 4.350 0.000 0.000 0.211 104 E C 1.854 178.384 176.600 -0.118 0.000 1.029 104 E CA 2.400 58.789 56.400 -0.018 0.000 0.867 104 E CB -0.281 29.445 29.700 0.044 0.000 0.790 104 E HN 0.497 nan 8.360 nan 0.000 0.482 105 K N 0.536 120.845 120.400 -0.152 0.000 2.589 105 K HA -0.160 4.160 4.320 0.000 0.000 0.195 105 K C 1.942 178.408 176.600 -0.225 0.000 1.042 105 K CA 1.150 57.336 56.287 -0.168 0.000 0.940 105 K CB -0.298 32.110 32.500 -0.153 0.000 0.776 105 K HN 0.214 nan 8.250 nan 0.000 0.487 106 L N 0.965 122.009 121.223 -0.299 0.000 2.049 106 L HA 0.027 4.367 4.340 0.000 0.000 0.203 106 L C 1.506 178.223 176.870 -0.256 0.000 1.074 106 L CA 1.217 55.881 54.840 -0.294 0.000 0.749 106 L CB -0.146 41.711 42.059 -0.336 0.000 0.907 106 L HN 0.171 nan 8.230 nan 0.000 0.439 107 L N 0.542 121.605 121.223 -0.266 0.000 2.747 107 L HA 0.109 4.449 4.340 0.000 0.000 0.248 107 L C 0.498 177.243 176.870 -0.208 0.000 1.191 107 L CA -0.037 54.637 54.840 -0.277 0.000 1.003 107 L CB -1.301 40.589 42.059 -0.282 0.000 1.235 107 L HN 0.404 nan 8.230 nan 0.000 0.426 108 N N -1.262 117.324 118.700 -0.191 0.000 3.379 108 N HA 0.063 4.803 4.740 0.000 0.000 0.197 108 N C 1.475 176.883 175.510 -0.169 0.000 1.350 108 N CA 0.034 52.988 53.050 -0.159 0.000 1.140 108 N CB -0.009 38.410 38.487 -0.114 0.000 1.164 108 N HN -0.157 nan 8.380 nan 0.000 0.627 109 V N 1.588 121.423 119.914 -0.132 0.000 2.261 109 V HA -0.031 4.089 4.120 0.000 0.000 0.246 109 V C 1.401 177.409 176.094 -0.143 0.000 1.047 109 V CA 1.795 64.028 62.300 -0.112 0.000 1.015 109 V CB -1.085 30.706 31.823 -0.055 0.000 0.642 109 V HN 0.467 nan 8.190 nan 0.000 0.446 110 A N -0.679 122.058 122.820 -0.138 0.000 2.558 110 A HA 0.304 4.624 4.320 0.000 0.000 0.235 110 A C 1.237 178.690 177.584 -0.218 0.000 1.677 110 A CA 0.827 52.766 52.037 -0.164 0.000 1.531 110 A CB -0.737 18.180 19.000 -0.138 0.000 0.841 110 A HN 0.565 nan 8.150 nan 0.000 0.631 111 L N -0.952 120.100 121.223 -0.285 0.000 3.099 111 L HA 0.160 4.500 4.340 0.000 0.000 0.165 111 L C -0.800 175.691 176.870 -0.631 0.000 1.151 111 L CA -0.134 54.413 54.840 -0.488 0.000 0.878 111 L CB -0.629 41.063 42.059 -0.612 0.000 1.615 111 L HN 0.139 nan 8.230 nan 0.000 0.545 112 P HA -0.131 nan 4.420 nan 0.000 0.212 112 P C 1.033 178.237 177.300 -0.161 0.000 1.179 112 P CA 1.208 64.085 63.100 -0.372 0.000 0.898 112 P CB -0.107 31.428 31.700 -0.275 0.000 0.775 113 R N 0.061 120.471 120.500 -0.150 0.000 2.267 113 R HA -0.131 4.209 4.340 0.000 0.000 0.259 113 R C 1.754 178.003 176.300 -0.086 0.000 1.192 113 R CA 0.445 56.481 56.100 -0.107 0.000 1.013 113 R CB -2.036 28.200 30.300 -0.107 0.000 0.877 113 R HN 0.374 nan 8.270 nan 0.000 0.474 114 I N 1.855 122.376 120.570 -0.082 0.000 2.908 114 I HA -0.179 3.991 4.170 0.000 0.000 0.291 114 I C 0.589 176.710 176.117 0.008 0.000 0.976 114 I CA 0.498 61.774 61.300 -0.039 0.000 2.557 114 I CB -0.424 37.575 38.000 -0.001 0.000 1.609 114 I HN 0.267 nan 8.210 nan 0.000 1.132 115 R N 1.055 121.543 120.500 -0.021 0.000 3.835 115 R HA -0.332 4.008 4.340 0.000 0.000 0.258 115 R C 1.246 177.556 176.300 0.017 0.000 0.513 115 R CA 2.233 58.326 56.100 -0.011 0.000 1.067 115 R CB -1.229 29.067 30.300 -0.008 0.000 0.903 115 R HN 0.558 nan 8.270 nan 0.000 0.594 116 D N -0.314 120.114 120.400 0.046 0.000 2.431 116 D HA 0.076 4.716 4.640 0.000 0.000 0.227 116 D C 0.472 176.875 176.300 0.171 0.000 1.030 116 D CA 0.675 54.716 54.000 0.069 0.000 0.897 116 D CB 0.453 41.271 40.800 0.031 0.000 1.058 116 D HN 0.169 nan 8.370 nan 0.000 0.500 117 F N 0.330 120.255 119.950 -0.041 0.000 2.183 117 F HA -0.337 4.190 4.527 0.000 0.000 0.318 117 F C 0.643 176.427 175.800 -0.026 0.000 0.132 117 F CA 1.541 59.516 58.000 -0.041 0.000 0.912 117 F CB -0.410 38.559 39.000 -0.051 0.000 4.135 117 F HN 0.126 nan 8.300 nan 0.000 0.137 118 R N -0.990 118.727 120.500 -1.305 0.000 5.198 118 R HA 0.355 4.695 4.340 0.000 0.000 0.042 118 R C -0.516 175.134 176.300 -1.083 0.000 0.782 118 R CA -0.082 55.498 56.100 -0.868 0.000 1.991 118 R CB -0.539 29.540 30.300 -0.367 0.000 0.958 118 R HN 1.375 nan 8.270 nan 0.000 0.451 119 G N 1.379 109.799 108.800 -0.633 0.000 2.782 119 G HA2 0.468 4.428 3.960 0.000 0.000 0.280 119 G HA3 0.468 4.428 3.960 0.000 0.000 0.280 119 G C -0.843 173.979 174.900 -0.131 0.000 1.526 119 G CA -0.583 44.315 45.100 -0.337 0.000 1.083 119 G HN 0.143 nan 8.290 nan 0.000 0.552 120 L N 2.649 123.829 121.223 -0.072 0.000 2.838 120 L HA -0.074 4.266 4.340 0.000 0.000 0.287 120 L C 0.966 178.021 176.870 0.307 0.000 1.124 120 L CA -0.359 54.539 54.840 0.098 0.000 1.091 120 L CB -0.374 41.708 42.059 0.038 0.000 1.448 120 L HN 0.693 nan 8.230 nan 0.000 0.455 121 N N 5.477 124.307 118.700 0.217 0.000 2.789 121 N HA -0.172 4.568 4.740 0.000 0.000 0.309 121 N C -1.526 174.162 175.510 0.297 0.000 1.174 121 N CA 0.015 53.180 53.050 0.193 0.000 0.740 121 N CB 0.433 38.974 38.487 0.089 0.000 1.019 121 N HN 0.343 nan 8.380 nan 0.000 0.571 122 P HA -0.062 nan 4.420 nan 0.000 0.244 122 P C -1.094 176.242 177.300 0.059 0.000 1.211 122 P CA 0.681 63.870 63.100 0.147 0.000 0.760 122 P CB -0.459 31.311 31.700 0.116 0.000 0.961 123 N N -2.645 116.086 118.700 0.051 0.000 3.151 123 N HA 0.134 4.874 4.740 0.000 0.000 0.219 123 N C -0.155 175.289 175.510 -0.110 0.000 1.434 123 N CA -0.483 52.586 53.050 0.031 0.000 0.767 123 N CB 0.240 38.749 38.487 0.036 0.000 1.564 123 N HN -0.344 nan 8.380 nan 0.000 0.612 124 S N 0.135 115.605 115.700 -0.383 0.000 2.691 124 S HA 0.231 4.701 4.470 0.000 0.000 0.241 124 S C 0.753 175.064 174.600 -0.482 0.000 1.077 124 S CA -0.130 57.704 58.200 -0.610 0.000 0.900 124 S CB -0.145 62.282 63.200 -1.287 0.000 0.805 124 S HN 0.340 nan 8.310 nan 0.000 0.529 125 F N 2.472 122.315 119.950 -0.179 0.000 2.095 125 F HA -0.003 4.524 4.527 0.000 0.000 0.298 125 F C 1.511 177.269 175.800 -0.070 0.000 1.104 125 F CA 0.994 58.937 58.000 -0.094 0.000 1.232 125 F CB -1.106 37.881 39.000 -0.022 0.000 0.987 125 F HN 0.128 nan 8.300 nan 0.000 0.475 126 D N 0.237 120.782 120.400 0.242 0.000 3.033 126 D HA -0.223 4.417 4.640 0.000 0.000 0.214 126 D C 1.156 177.503 176.300 0.079 0.000 1.173 126 D CA 1.373 55.442 54.000 0.115 0.000 0.930 126 D CB -1.151 39.670 40.800 0.034 0.000 1.092 126 D HN 0.656 nan 8.370 nan 0.000 0.384 127 G N -0.958 107.902 108.800 0.100 0.000 2.445 127 G HA2 -0.024 3.936 3.960 0.000 0.000 0.104 127 G HA3 -0.024 3.936 3.960 0.000 0.000 0.104 127 G C -0.920 174.014 174.900 0.057 0.000 0.958 127 G CA -0.703 44.428 45.100 0.051 0.000 1.324 127 G HN 0.045 nan 8.290 nan 0.000 0.549 128 R N 2.460 122.987 120.500 0.045 0.000 3.252 128 R HA 0.155 4.495 4.340 0.000 0.000 0.333 128 R C 1.196 177.544 176.300 0.080 0.000 0.722 128 R CA 0.226 56.351 56.100 0.041 0.000 1.078 128 R CB -1.158 29.159 30.300 0.028 0.000 0.898 128 R HN 0.833 nan 8.270 nan 0.000 0.379 129 G N 3.405 112.229 108.800 0.041 0.000 2.765 129 G HA2 -0.112 3.848 3.960 0.000 0.000 0.230 129 G HA3 -0.112 3.848 3.960 0.000 0.000 0.230 129 G C -0.090 174.883 174.900 0.122 0.000 1.238 129 G CA -0.133 44.987 45.100 0.033 0.000 0.854 129 G HN 0.829 nan 8.290 nan 0.000 0.579 130 N N -1.706 117.114 118.700 0.200 0.000 4.833 130 N HA -0.182 4.558 4.740 0.000 0.000 0.359 130 N C -0.837 174.993 175.510 0.533 0.000 1.892 130 N CA 0.067 53.293 53.050 0.294 0.000 2.750 130 N CB -0.511 38.066 38.487 0.149 0.000 0.450 130 N HN 0.609 nan 8.380 nan 0.000 0.700 131 Y N 0.972 121.458 120.300 0.310 0.000 2.286 131 Y HA 0.418 4.968 4.550 0.000 0.000 0.347 131 Y C 1.241 177.146 175.900 0.007 0.000 1.351 131 Y CA 0.125 58.255 58.100 0.050 0.000 1.640 131 Y CB 0.592 39.116 38.460 0.105 0.000 1.560 131 Y HN 0.658 nan 8.280 nan 0.000 0.574 132 N N 1.881 120.331 118.700 -0.417 0.000 2.657 132 N HA 0.062 4.802 4.740 0.000 0.000 0.234 132 N C -2.001 173.397 175.510 -0.187 0.000 1.433 132 N CA -0.141 52.792 53.050 -0.196 0.000 1.078 132 N CB -0.314 38.043 38.487 -0.216 0.000 1.508 132 N HN 0.513 nan 8.380 nan 0.000 0.547 133 L N -0.869 120.419 121.223 0.108 0.000 2.472 133 L HA 0.949 5.289 4.340 0.000 0.000 0.260 133 L C 0.858 177.788 176.870 0.100 0.000 1.209 133 L CA -0.244 54.708 54.840 0.186 0.000 0.817 133 L CB 0.408 42.752 42.059 0.475 0.000 1.106 133 L HN 0.073 nan 8.230 nan 0.000 0.479 134 G N 0.408 109.247 108.800 0.065 0.000 2.684 134 G HA2 0.726 4.686 3.960 0.000 0.000 0.290 134 G HA3 0.726 4.686 3.960 0.000 0.000 0.290 134 G C -1.786 173.126 174.900 0.020 0.000 1.425 134 G CA -0.715 44.406 45.100 0.036 0.000 0.822 134 G HN 0.617 nan 8.290 nan 0.000 0.482 135 L N -0.901 120.324 121.223 0.003 0.000 2.341 135 L HA 0.656 4.996 4.340 0.000 0.000 0.254 135 L C 1.248 178.104 176.870 -0.024 0.000 1.040 135 L CA -0.784 54.045 54.840 -0.018 0.000 0.837 135 L CB 2.408 44.438 42.059 -0.049 0.000 1.425 135 L HN 0.623 nan 8.230 nan 0.000 0.414 136 R N -0.683 119.798 120.500 -0.031 0.000 2.225 136 R HA 0.230 4.570 4.340 0.000 0.000 0.194 136 R C 0.144 176.422 176.300 -0.036 0.000 0.949 136 R CA -0.039 56.044 56.100 -0.028 0.000 1.088 136 R CB 0.706 30.992 30.300 -0.023 0.000 1.106 136 R HN 0.652 nan 8.270 nan 0.000 0.566 137 E N 0.494 120.662 120.200 -0.053 0.000 3.218 137 E HA -0.047 4.303 4.350 0.000 0.000 0.265 137 E C 0.703 177.243 176.600 -0.100 0.000 1.393 137 E CA 0.271 56.632 56.400 -0.065 0.000 1.160 137 E CB 0.649 30.304 29.700 -0.075 0.000 1.272 137 E HN 0.159 nan 8.360 nan 0.000 0.720 138 Q N -1.072 118.657 119.800 -0.118 0.000 2.093 138 Q HA -0.009 4.331 4.340 0.000 0.000 0.188 138 Q C 1.328 177.234 176.000 -0.156 0.000 0.697 138 Q CA 0.187 55.890 55.803 -0.166 0.000 0.827 138 Q CB -0.467 28.258 28.738 -0.022 0.000 1.250 138 Q HN 0.399 nan 8.270 nan 0.000 0.413 139 L N 1.426 122.624 121.223 -0.041 0.000 2.633 139 L HA 0.183 4.523 4.340 0.000 0.000 0.235 139 L C 1.855 178.715 176.870 -0.017 0.000 1.163 139 L CA 0.790 55.650 54.840 0.034 0.000 0.859 139 L CB -1.232 40.876 42.059 0.082 0.000 0.973 139 L HN 0.453 nan 8.230 nan 0.000 0.451 140 I N -4.414 116.062 120.570 -0.156 0.000 3.083 140 I HA 0.070 4.240 4.170 0.000 0.000 0.273 140 I C 0.680 176.730 176.117 -0.111 0.000 1.297 140 I CA 0.339 61.536 61.300 -0.171 0.000 1.452 140 I CB -1.081 36.769 38.000 -0.249 0.000 1.078 140 I HN -0.092 nan 8.210 nan 0.000 0.484 141 F N 3.316 123.265 119.950 -0.001 0.000 2.429 141 F HA 0.329 4.856 4.527 0.000 0.000 0.348 141 F C -0.790 175.007 175.800 -0.006 0.000 1.109 141 F CA -2.545 55.452 58.000 -0.005 0.000 1.232 141 F CB -0.125 38.899 39.000 0.040 0.000 1.157 141 F HN -0.064 nan 8.300 nan 0.000 0.564 142 P HA -0.131 nan 4.420 nan 0.000 0.220 142 P C 0.290 177.642 177.300 0.086 0.000 1.148 142 P CA 1.536 64.691 63.100 0.091 0.000 0.803 142 P CB 0.273 31.997 31.700 0.041 0.000 0.782 143 E N 0.891 121.150 120.200 0.098 0.000 2.226 143 E HA 0.059 4.409 4.350 0.000 0.000 0.238 143 E C 1.206 177.864 176.600 0.097 0.000 0.859 143 E CA -0.728 55.711 56.400 0.064 0.000 1.114 143 E CB -1.022 28.684 29.700 0.009 0.000 1.184 143 E HN -0.025 nan 8.360 nan 0.000 0.517 144 I N 3.264 123.906 120.570 0.119 0.000 3.513 144 I HA -0.155 4.015 4.170 0.000 0.000 0.343 144 I C -0.590 175.603 176.117 0.126 0.000 1.230 144 I CA 0.507 61.885 61.300 0.130 0.000 1.530 144 I CB -0.096 38.027 38.000 0.205 0.000 1.323 144 I HN 0.188 nan 8.210 nan 0.000 0.460 145 T N 8.861 123.464 114.554 0.082 0.000 2.902 145 T HA -0.080 4.270 4.350 0.000 0.000 0.301 145 T C 0.709 175.458 174.700 0.081 0.000 1.012 145 T CA 0.333 62.475 62.100 0.069 0.000 1.151 145 T CB 0.427 69.300 68.868 0.008 0.000 0.946 145 T HN 0.664 nan 8.240 nan 0.000 0.542 146 Y N 3.267 123.583 120.300 0.027 0.000 2.333 146 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 146 Y C 1.353 177.261 175.900 0.014 0.000 1.144 146 Y CA 1.275 59.386 58.100 0.019 0.000 1.228 146 Y CB -0.286 38.181 38.460 0.011 0.000 0.985 146 Y HN 0.632 nan 8.280 nan 0.000 0.542 147 D N -0.078 119.979 120.400 -0.571 0.000 2.587 147 D HA 0.119 4.759 4.640 0.000 0.000 0.233 147 D C 0.250 176.419 176.300 -0.218 0.000 1.213 147 D CA 0.056 53.732 54.000 -0.540 0.000 0.827 147 D CB -0.347 40.069 40.800 -0.639 0.000 1.006 147 D HN 0.504 nan 8.370 nan 0.000 0.490 148 M N 1.188 120.719 119.600 -0.115 0.000 3.951 148 M HA 0.188 4.668 4.480 0.000 0.000 0.444 148 M C -1.890 174.403 176.300 -0.011 0.000 1.957 148 M CA -0.482 54.787 55.300 -0.052 0.000 0.521 148 M CB 1.157 33.736 32.600 -0.035 0.000 1.436 148 M HN -0.024 nan 8.290 nan 0.000 0.525 149 V N -1.612 118.298 119.914 -0.007 0.000 2.733 149 V HA 0.485 4.605 4.120 0.000 0.000 0.306 149 V C 0.459 176.563 176.094 0.016 0.000 1.084 149 V CA -0.596 61.715 62.300 0.019 0.000 0.905 149 V CB 1.425 33.276 31.823 0.047 0.000 1.010 149 V HN 0.546 nan 8.190 nan 0.000 0.424 150 D N 3.400 123.810 120.400 0.017 0.000 2.117 150 D HA 0.093 4.733 4.640 0.000 0.000 0.198 150 D C 0.716 177.026 176.300 0.017 0.000 0.982 150 D CA 1.795 55.803 54.000 0.013 0.000 0.828 150 D CB 0.766 41.574 40.800 0.012 0.000 0.967 150 D HN 1.072 nan 8.370 nan 0.000 0.464 151 A N -0.154 122.679 122.820 0.021 0.000 4.834 151 A HA 0.636 4.956 4.320 0.000 0.000 0.203 151 A C -1.387 176.212 177.584 0.025 0.000 0.816 151 A CA -0.307 51.742 52.037 0.020 0.000 0.730 151 A CB 0.577 19.585 19.000 0.013 0.000 1.852 151 A HN 0.376 nan 8.150 nan 0.000 0.922 152 L N -1.304 119.930 121.223 0.017 0.000 2.543 152 L HA 0.886 5.226 4.340 0.000 0.000 0.265 152 L C -1.120 175.752 176.870 0.004 0.000 0.945 152 L CA -0.868 53.980 54.840 0.014 0.000 0.869 152 L CB 2.003 44.068 42.059 0.011 0.000 1.294 152 L HN 0.922 nan 8.230 nan 0.000 0.405 153 R N 2.300 122.802 120.500 0.004 0.000 2.740 153 R HA 0.703 5.043 4.340 0.000 0.000 0.273 153 R C -0.251 176.043 176.300 -0.010 0.000 0.998 153 R CA -0.227 55.872 56.100 -0.003 0.000 0.900 153 R CB 1.288 31.591 30.300 0.004 0.000 1.223 153 R HN 0.744 nan 8.270 nan 0.000 0.466 154 G N 1.262 110.054 108.800 -0.014 0.000 2.935 154 G HA2 0.451 4.411 3.960 0.000 0.000 0.157 154 G HA3 0.451 4.411 3.960 0.000 0.000 0.157 154 G C 0.175 175.075 174.900 -0.000 0.000 1.712 154 G CA 0.184 45.273 45.100 -0.019 0.000 1.071 154 G HN 0.785 nan 8.290 nan 0.000 0.539 155 M N -1.209 118.396 119.600 0.009 0.000 2.416 155 M HA 0.119 4.599 4.480 0.000 0.000 0.196 155 M C -2.598 173.723 176.300 0.035 0.000 0.869 155 M CA -0.694 54.625 55.300 0.032 0.000 0.758 155 M CB 0.385 33.027 32.600 0.070 0.000 2.304 155 M HN 0.223 nan 8.290 nan 0.000 0.485 156 D N 5.391 125.807 120.400 0.027 0.000 2.339 156 D HA 0.503 5.143 4.640 0.000 0.000 0.256 156 D C -0.285 176.043 176.300 0.048 0.000 1.214 156 D CA 0.237 54.254 54.000 0.027 0.000 0.877 156 D CB 1.501 42.306 40.800 0.010 0.000 1.111 156 D HN 0.590 nan 8.370 nan 0.000 0.478 157 I N 1.768 122.382 120.570 0.074 0.000 2.307 157 I HA 0.288 4.458 4.170 0.000 0.000 0.289 157 I C 0.325 176.509 176.117 0.112 0.000 1.021 157 I CA -0.709 60.656 61.300 0.107 0.000 1.224 157 I CB 1.389 39.484 38.000 0.159 0.000 1.376 157 I HN 0.248 nan 8.210 nan 0.000 0.470 158 A N 6.995 129.866 122.820 0.085 0.000 2.690 158 A HA 0.444 4.764 4.320 0.000 0.000 0.342 158 A C -0.383 177.260 177.584 0.099 0.000 1.410 158 A CA -0.408 51.676 52.037 0.079 0.000 0.958 158 A CB 0.510 19.533 19.000 0.038 0.000 1.153 158 A HN 0.522 nan 8.150 nan 0.000 0.497 159 V N 3.581 123.594 119.914 0.164 0.000 2.498 159 V HA 0.533 4.653 4.120 0.000 0.000 0.279 159 V C -0.452 175.722 176.094 0.134 0.000 1.048 159 V CA 0.133 62.524 62.300 0.153 0.000 0.967 159 V CB 1.346 33.308 31.823 0.231 0.000 0.988 159 V HN 0.525 nan 8.190 nan 0.000 0.473 160 V N 6.238 126.190 119.914 0.063 0.000 2.709 160 V HA 0.667 4.787 4.120 0.000 0.000 0.308 160 V C 0.213 176.307 176.094 -0.001 0.000 1.062 160 V CA 0.102 62.429 62.300 0.045 0.000 0.901 160 V CB 2.125 33.963 31.823 0.026 0.000 1.003 160 V HN 1.085 nan 8.190 nan 0.000 0.425 161 T N -0.052 114.504 114.554 0.004 0.000 2.678 161 T HA 0.250 4.600 4.350 0.000 0.000 0.260 161 T C 0.915 175.604 174.700 -0.018 0.000 0.932 161 T CA 0.230 62.318 62.100 -0.021 0.000 1.043 161 T CB 1.446 70.300 68.868 -0.023 0.000 1.413 161 T HN 0.440 nan 8.240 nan 0.000 0.568 162 T N 1.456 116.001 114.554 -0.015 0.000 3.163 162 T HA 0.309 4.659 4.350 0.000 0.000 0.260 162 T C 1.163 175.833 174.700 -0.050 0.000 1.156 162 T CA 0.469 62.550 62.100 -0.032 0.000 1.072 162 T CB -0.994 67.863 68.868 -0.017 0.000 0.937 162 T HN 0.971 nan 8.240 nan 0.000 0.528 163 A N 1.882 124.677 122.820 -0.043 0.000 2.470 163 A HA -0.081 4.239 4.320 0.000 0.000 0.290 163 A C 1.052 178.592 177.584 -0.073 0.000 1.120 163 A CA 0.449 52.446 52.037 -0.068 0.000 1.013 163 A CB -0.435 18.545 19.000 -0.033 0.000 0.914 163 A HN 0.570 nan 8.150 nan 0.000 0.525 164 E N 1.100 121.239 120.200 -0.102 0.000 2.075 164 E HA 0.043 4.393 4.350 0.000 0.000 0.193 164 E C 1.133 177.670 176.600 -0.104 0.000 0.950 164 E CA 1.000 57.344 56.400 -0.092 0.000 0.859 164 E CB -0.009 29.630 29.700 -0.102 0.000 0.846 164 E HN 0.755 nan 8.360 nan 0.000 0.467 165 T N 0.523 114.993 114.554 -0.141 0.000 2.743 165 T HA 0.063 4.413 4.350 0.000 0.000 0.293 165 T C 0.289 174.869 174.700 -0.200 0.000 0.945 165 T CA -0.752 61.263 62.100 -0.142 0.000 1.030 165 T CB 0.902 69.686 68.868 -0.139 0.000 0.912 165 T HN -0.076 nan 8.240 nan 0.000 0.483 166 D N 3.515 123.797 120.400 -0.197 0.000 2.172 166 D HA -0.193 4.447 4.640 0.000 0.000 0.196 166 D C 1.558 177.609 176.300 -0.414 0.000 0.999 166 D CA 1.542 55.325 54.000 -0.362 0.000 0.856 166 D CB -0.077 40.562 40.800 -0.269 0.000 0.934 166 D HN 0.788 nan 8.370 nan 0.000 0.453 167 E N 1.158 121.242 120.200 -0.194 0.000 2.118 167 E HA -0.174 4.176 4.350 0.000 0.000 0.195 167 E C 2.044 178.652 176.600 0.014 0.000 0.992 167 E CA 1.082 57.459 56.400 -0.038 0.000 0.804 167 E CB -0.258 29.550 29.700 0.180 0.000 0.741 167 E HN 0.514 nan 8.360 nan 0.000 0.458 168 E N 0.696 120.779 120.200 -0.195 0.000 2.017 168 E HA -0.162 4.188 4.350 0.000 0.000 0.193 168 E C 2.217 178.730 176.600 -0.144 0.000 0.997 168 E CA 1.012 57.250 56.400 -0.269 0.000 0.804 168 E CB -0.309 29.102 29.700 -0.482 0.000 0.757 168 E HN 0.292 nan 8.360 nan 0.000 0.448 169 A N 1.776 124.438 122.820 -0.263 0.000 1.948 169 A HA -0.274 4.046 4.320 0.000 0.000 0.220 169 A C 2.103 179.509 177.584 -0.297 0.000 1.177 169 A CA 1.984 53.859 52.037 -0.270 0.000 0.636 169 A CB -0.502 18.267 19.000 -0.384 0.000 0.815 169 A HN 0.035 nan 8.150 nan 0.000 0.449 170 R N 0.102 120.334 120.500 -0.447 0.000 2.107 170 R HA 0.021 4.361 4.340 0.000 0.000 0.223 170 R C 2.293 178.595 176.300 0.003 0.000 1.138 170 R CA 2.273 58.231 56.100 -0.235 0.000 0.900 170 R CB -1.389 28.752 30.300 -0.265 0.000 0.814 170 R HN 0.352 nan 8.270 nan 0.000 0.437 171 A N 1.332 124.191 122.820 0.066 0.000 1.940 171 A HA -0.235 4.085 4.320 0.000 0.000 0.221 171 A C 2.425 180.089 177.584 0.133 0.000 1.190 171 A CA 2.015 54.138 52.037 0.143 0.000 0.647 171 A CB -1.128 18.017 19.000 0.241 0.000 0.821 171 A HN 0.525 nan 8.150 nan 0.000 0.457 172 L N -0.993 120.290 121.223 0.099 0.000 2.081 172 L HA -0.220 4.120 4.340 0.000 0.000 0.212 172 L C 2.281 179.143 176.870 -0.013 0.000 1.080 172 L CA 1.865 56.755 54.840 0.084 0.000 0.754 172 L CB -0.154 41.920 42.059 0.026 0.000 0.893 172 L HN 0.503 nan 8.230 nan 0.000 0.433 173 L N -1.230 119.920 121.223 -0.123 0.000 2.200 173 L HA -0.075 4.265 4.340 0.000 0.000 0.200 173 L C 2.431 179.375 176.870 0.123 0.000 1.072 173 L CA 0.835 55.431 54.840 -0.407 0.000 0.787 173 L CB -0.604 40.988 42.059 -0.779 0.000 0.957 173 L HN 0.247 nan 8.230 nan 0.000 0.459 174 E N 1.399 121.813 120.200 0.358 0.000 2.118 174 E HA -0.177 4.173 4.350 0.000 0.000 0.195 174 E C 0.946 177.717 176.600 0.284 0.000 0.992 174 E CA 0.902 57.619 56.400 0.529 0.000 0.804 174 E CB 0.030 29.970 29.700 0.401 0.000 0.741 174 E HN 0.399 nan 8.360 nan 0.000 0.458 175 L N 1.838 123.182 121.223 0.201 0.000 2.466 175 L HA 0.271 4.611 4.340 0.000 0.000 0.248 175 L C 0.556 177.539 176.870 0.187 0.000 1.240 175 L CA 0.014 54.954 54.840 0.166 0.000 1.180 175 L CB 0.281 42.422 42.059 0.137 0.000 1.413 175 L HN 0.327 nan 8.230 nan 0.000 0.406 176 L N 0.095 121.442 121.223 0.207 0.000 2.203 176 L HA 0.131 4.471 4.340 0.000 0.000 0.254 176 L C 0.914 177.916 176.870 0.220 0.000 1.162 176 L CA 0.599 55.581 54.840 0.236 0.000 1.407 176 L CB 0.327 42.555 42.059 0.282 0.000 2.645 176 L HN 0.461 nan 8.230 nan 0.000 0.525 177 G N -0.325 108.619 108.800 0.240 0.000 3.216 177 G HA2 -0.028 3.932 3.960 0.000 0.000 0.221 177 G HA3 -0.028 3.932 3.960 0.000 0.000 0.221 177 G C -0.545 174.320 174.900 -0.058 0.000 0.949 177 G CA -0.578 44.564 45.100 0.071 0.000 0.952 177 G HN -0.023 nan 8.290 nan 0.000 0.657 178 F N 2.383 122.189 119.950 -0.240 0.000 2.423 178 F HA 0.426 4.953 4.527 0.000 0.000 0.356 178 F C -1.752 173.389 175.800 -1.099 0.000 1.170 178 F CA -2.490 55.190 58.000 -0.533 0.000 1.163 178 F CB 1.001 39.768 39.000 -0.388 0.000 1.318 178 F HN -0.116 nan 8.300 nan 0.000 0.569 179 P HA 0.086 nan 4.420 nan 0.000 0.268 179 P C -0.976 175.884 177.300 -0.733 0.000 1.208 179 P CA 0.289 63.126 63.100 -0.438 0.000 0.777 179 P CB 0.459 32.176 31.700 0.028 0.000 0.875 180 F N 0.198 120.204 119.950 0.093 0.000 2.653 180 F HA 0.372 4.899 4.527 0.000 0.000 0.327 180 F C 1.393 177.203 175.800 0.017 0.000 1.195 180 F CA -0.741 57.303 58.000 0.075 0.000 0.993 180 F CB 1.719 40.791 39.000 0.119 0.000 1.259 180 F HN 0.146 nan 8.300 nan 0.000 0.478 181 R N 1.379 121.974 120.500 0.159 0.000 2.261 181 R HA -0.126 4.214 4.340 0.000 0.000 0.236 181 R C 0.221 176.564 176.300 0.072 0.000 1.141 181 R CA 1.137 57.261 56.100 0.040 0.000 1.001 181 R CB -0.065 30.235 30.300 0.001 0.000 0.866 181 R HN 0.644 nan 8.270 nan 0.000 0.468 182 K N 0.000 120.478 120.400 0.130 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.342 56.287 0.092 0.000 0.838 182 K CB 0.000 32.548 32.500 0.081 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543