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 3mrz_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY 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 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.113 63.100 0.021 0.000 0.800 2 P CB 0.000 31.719 31.700 0.031 0.000 0.726 3 L N 2.887 124.116 121.223 0.009 0.000 2.382 3 L HA 0.387 4.727 4.340 -0.000 0.000 0.259 3 L C 0.041 176.877 176.870 -0.057 0.000 1.291 3 L CA 0.599 55.434 54.840 -0.010 0.000 1.176 3 L CB -0.534 41.521 42.059 -0.006 0.000 1.373 3 L HN 0.259 nan 8.230 nan 0.000 0.426 4 D N 2.667 123.030 120.400 -0.062 0.000 2.625 4 D HA 0.428 5.068 4.640 -0.000 0.000 0.203 4 D C -1.020 175.237 176.300 -0.073 0.000 1.230 4 D CA -0.484 53.459 54.000 -0.094 0.000 0.784 4 D CB 0.483 41.239 40.800 -0.073 0.000 1.936 4 D HN 0.203 nan 8.370 nan 0.000 0.522 5 L N 0.159 121.319 121.223 -0.105 0.000 3.079 5 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 5 L C 0.930 177.751 176.870 -0.080 0.000 1.026 5 L CA -0.407 54.395 54.840 -0.063 0.000 0.963 5 L CB 1.458 43.512 42.059 -0.008 0.000 1.526 5 L HN 0.574 nan 8.230 nan 0.000 0.397 6 A N 0.416 123.215 122.820 -0.037 0.000 1.828 6 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 6 A C 1.698 179.269 177.584 -0.021 0.000 1.203 6 A CA 1.778 53.798 52.037 -0.028 0.000 0.614 6 A CB -0.763 18.231 19.000 -0.009 0.000 0.844 6 A HN 0.621 nan 8.150 nan 0.000 0.445 7 L N -0.104 121.138 121.223 0.031 0.000 2.129 7 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 7 L C 2.606 179.450 176.870 -0.043 0.000 1.087 7 L CA 1.988 56.890 54.840 0.104 0.000 0.757 7 L CB -0.575 41.647 42.059 0.271 0.000 0.896 7 L HN 0.596 nan 8.230 nan 0.000 0.434 8 K N 0.980 121.218 120.400 -0.269 0.000 1.988 8 K HA -0.245 4.075 4.320 -0.000 0.000 0.221 8 K C 2.176 178.603 176.600 -0.289 0.000 1.053 8 K CA 2.000 57.911 56.287 -0.627 0.000 0.959 8 K CB -0.142 32.035 32.500 -0.538 0.000 0.728 8 K HN 0.238 nan 8.250 nan 0.000 0.447 9 R N 0.440 120.810 120.500 -0.216 0.000 2.235 9 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 9 R C 2.327 178.660 176.300 0.055 0.000 1.059 9 R CA 0.978 57.007 56.100 -0.120 0.000 0.997 9 R CB -0.055 30.155 30.300 -0.150 0.000 0.884 9 R HN 0.283 nan 8.270 nan 0.000 0.462 10 K N 0.021 120.457 120.400 0.059 0.000 2.097 10 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 10 K C 1.782 178.486 176.600 0.174 0.000 1.049 10 K CA 1.475 57.824 56.287 0.104 0.000 0.933 10 K CB -0.167 32.400 32.500 0.110 0.000 0.717 10 K HN 0.203 nan 8.250 nan 0.000 0.442 11 Y N 0.262 120.634 120.300 0.120 0.000 2.220 11 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 11 Y C 1.731 177.671 175.900 0.066 0.000 1.129 11 Y CA 1.276 59.449 58.100 0.121 0.000 1.161 11 Y CB -0.122 38.423 38.460 0.143 0.000 0.997 11 Y HN -0.033 nan 8.280 nan 0.000 0.522 12 Y N 1.195 121.489 120.300 -0.010 0.000 2.084 12 Y HA -0.168 4.382 4.550 -0.000 0.000 0.279 12 Y C 1.666 177.492 175.900 -0.124 0.000 1.119 12 Y CA 1.718 59.765 58.100 -0.090 0.000 1.101 12 Y CB -1.000 37.437 38.460 -0.038 0.000 0.989 12 Y HN 0.249 nan 8.280 nan 0.000 0.484 13 E N 0.723 120.993 120.200 0.116 0.000 2.325 13 E HA 0.167 4.517 4.350 -0.000 0.000 0.295 13 E C 0.218 176.824 176.600 0.011 0.000 1.461 13 E CA 0.234 56.655 56.400 0.034 0.000 1.698 13 E CB 0.265 29.979 29.700 0.023 0.000 1.496 13 E HN 0.672 nan 8.360 nan 0.000 0.474 14 E N -0.017 120.173 120.200 -0.016 0.000 2.088 14 E HA -0.120 4.230 4.350 -0.000 0.000 0.273 14 E C 0.962 177.543 176.600 -0.031 0.000 1.066 14 E CA 0.440 56.835 56.400 -0.007 0.000 1.989 14 E CB -0.288 29.427 29.700 0.025 0.000 3.119 14 E HN 0.159 nan 8.360 nan 0.000 1.067 15 V N 2.162 122.042 119.914 -0.057 0.000 2.453 15 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 15 V C 2.465 178.435 176.094 -0.208 0.000 1.048 15 V CA 2.094 64.346 62.300 -0.079 0.000 1.049 15 V CB -0.622 31.192 31.823 -0.015 0.000 0.672 15 V HN 0.192 nan 8.190 nan 0.000 0.457 16 R N 1.458 121.722 120.500 -0.394 0.000 2.094 16 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 16 R C 0.020 176.214 176.300 -0.177 0.000 1.137 16 R CA 2.396 58.246 56.100 -0.418 0.000 0.943 16 R CB -1.573 28.453 30.300 -0.456 0.000 0.850 16 R HN 0.482 nan 8.270 nan 0.000 0.433 17 P HA -0.060 nan 4.420 nan 0.000 0.220 17 P C 0.575 177.869 177.300 -0.011 0.000 1.152 17 P CA 1.154 64.226 63.100 -0.047 0.000 0.812 17 P CB 0.105 31.783 31.700 -0.036 0.000 0.792 18 E N 0.110 120.304 120.200 -0.011 0.000 2.110 18 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 18 E C 2.113 178.750 176.600 0.061 0.000 0.988 18 E CA 0.881 57.294 56.400 0.023 0.000 0.804 18 E CB -1.076 28.642 29.700 0.029 0.000 0.745 18 E HN 0.200 nan 8.360 nan 0.000 0.458 19 L N 0.134 121.397 121.223 0.067 0.000 2.201 19 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 19 L C 1.630 178.622 176.870 0.203 0.000 1.105 19 L CA 0.329 55.261 54.840 0.154 0.000 0.775 19 L CB -0.264 41.877 42.059 0.137 0.000 0.913 19 L HN 0.219 nan 8.230 nan 0.000 0.440 20 I N -0.424 120.226 120.570 0.133 0.000 3.111 20 I HA -0.153 4.017 4.170 -0.000 0.000 0.272 20 I C 2.468 178.629 176.117 0.074 0.000 1.268 20 I CA 1.040 62.417 61.300 0.129 0.000 1.467 20 I CB -1.038 37.008 38.000 0.077 0.000 1.087 20 I HN 0.354 nan 8.210 nan 0.000 0.467 21 R N 1.462 121.996 120.500 0.056 0.000 2.055 21 R HA 0.039 4.379 4.340 -0.000 0.000 0.221 21 R C 2.358 178.651 176.300 -0.012 0.000 1.154 21 R CA 0.467 56.577 56.100 0.016 0.000 0.975 21 R CB 0.040 30.345 30.300 0.008 0.000 0.869 21 R HN 0.115 nan 8.270 nan 0.000 0.437 22 R N -1.083 119.426 120.500 0.015 0.000 2.152 22 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 22 R C 1.048 177.158 176.300 -0.316 0.000 1.117 22 R CA 1.426 57.471 56.100 -0.091 0.000 0.981 22 R CB 0.080 30.408 30.300 0.047 0.000 0.870 22 R HN 0.277 nan 8.270 nan 0.000 0.451 23 F N -1.779 118.131 119.950 -0.068 0.000 2.675 23 F HA 0.279 4.806 4.527 -0.000 0.000 0.315 23 F C 0.716 176.407 175.800 -0.182 0.000 0.888 23 F CA 0.405 58.321 58.000 -0.140 0.000 1.100 23 F CB 0.716 39.594 39.000 -0.203 0.000 0.908 23 F HN 0.062 nan 8.300 nan 0.000 0.657 24 G N 1.181 110.007 108.800 0.043 0.000 3.129 24 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 24 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 24 G C -1.073 173.767 174.900 -0.100 0.000 0.989 24 G CA -0.570 44.535 45.100 0.008 0.000 0.810 24 G HN 0.168 nan 8.290 nan 0.000 0.539 25 Y N 0.274 120.601 120.300 0.045 0.000 2.853 25 Y HA 0.712 5.262 4.550 -0.000 0.000 0.332 25 Y C 1.616 177.530 175.900 0.023 0.000 1.229 25 Y CA 0.021 58.141 58.100 0.034 0.000 1.177 25 Y CB 1.114 39.585 38.460 0.018 0.000 1.435 25 Y HN 0.587 nan 8.280 nan 0.000 0.659 26 Q N -0.115 119.843 119.800 0.263 0.000 2.330 26 Q HA 0.145 4.485 4.340 -0.000 0.000 0.254 26 Q C -0.808 175.255 176.000 0.104 0.000 0.777 26 Q CA 0.146 56.033 55.803 0.139 0.000 0.972 26 Q CB 0.712 29.520 28.738 0.118 0.000 1.236 26 Q HN 0.752 nan 8.270 nan 0.000 0.508 27 N N -0.247 118.518 118.700 0.108 0.000 2.269 27 N HA 0.213 4.953 4.740 -0.000 0.000 0.304 27 N C 0.671 176.128 175.510 -0.088 0.000 1.072 27 N CA -0.166 52.911 53.050 0.045 0.000 0.802 27 N CB 2.308 40.870 38.487 0.126 0.000 1.348 27 N HN -0.106 nan 8.380 nan 0.000 0.484 28 V N 2.123 121.898 119.914 -0.232 0.000 2.913 28 V HA -0.131 3.989 4.120 -0.000 0.000 0.260 28 V C 0.833 176.619 176.094 -0.513 0.000 1.098 28 V CA 1.192 63.225 62.300 -0.445 0.000 1.121 28 V CB -0.668 30.772 31.823 -0.638 0.000 0.714 28 V HN 0.719 nan 8.190 nan 0.000 0.487 29 W N -0.128 121.129 121.300 -0.071 0.000 3.290 29 W HA 0.217 4.877 4.660 -0.000 0.000 0.287 29 W C 1.956 178.405 176.519 -0.116 0.000 1.288 29 W CA -0.217 57.086 57.345 -0.069 0.000 1.725 29 W CB 0.039 29.481 29.460 -0.031 0.000 1.103 29 W HN 0.238 nan 8.180 nan 0.000 0.670 30 E N -0.050 120.102 120.200 -0.080 0.000 2.340 30 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 30 E C 0.768 176.913 176.600 -0.758 0.000 0.961 30 E CA -0.063 56.186 56.400 -0.251 0.000 0.905 30 E CB 0.449 30.087 29.700 -0.104 0.000 0.884 30 E HN -0.114 nan 8.360 nan 0.000 0.491 31 V N 3.477 122.896 119.914 -0.826 0.000 2.529 31 V HA 0.057 4.177 4.120 -0.000 0.000 0.292 31 V C -2.453 173.494 176.094 -0.245 0.000 1.028 31 V CA -1.831 60.021 62.300 -0.747 0.000 1.074 31 V CB 0.632 32.211 31.823 -0.407 0.000 0.958 31 V HN -0.050 nan 8.190 nan 0.000 0.481 32 P HA 0.110 nan 4.420 nan 0.000 0.256 32 P C -1.168 176.232 177.300 0.168 0.000 1.173 32 P CA 0.560 63.690 63.100 0.050 0.000 0.768 32 P CB 0.094 31.849 31.700 0.092 0.000 0.758 33 R N 3.256 123.814 120.500 0.096 0.000 2.387 33 R HA 0.431 4.771 4.340 -0.000 0.000 0.314 33 R C -0.240 176.015 176.300 -0.076 0.000 0.958 33 R CA -0.977 55.130 56.100 0.012 0.000 0.846 33 R CB 0.895 31.209 30.300 0.023 0.000 1.147 33 R HN 0.377 nan 8.270 nan 0.000 0.447 34 L N 3.290 124.391 121.223 -0.203 0.000 2.461 34 L HA 0.052 4.392 4.340 -0.000 0.000 0.272 34 L C 0.378 177.115 176.870 -0.221 0.000 1.197 34 L CA 1.006 55.719 54.840 -0.211 0.000 0.836 34 L CB 0.734 42.593 42.059 -0.333 0.000 1.105 34 L HN 0.945 nan 8.230 nan 0.000 0.477 35 E N 1.462 121.547 120.200 -0.192 0.000 2.371 35 E HA 0.151 4.501 4.350 -0.000 0.000 0.174 35 E C -0.381 176.142 176.600 -0.128 0.000 0.913 35 E CA -0.281 56.036 56.400 -0.138 0.000 1.371 35 E CB -0.063 29.606 29.700 -0.052 0.000 1.791 35 E HN 0.377 nan 8.360 nan 0.000 0.765 36 K N 1.307 121.627 120.400 -0.133 0.000 2.651 36 K HA 0.479 4.799 4.320 -0.000 0.000 0.259 36 K C -1.737 174.806 176.600 -0.096 0.000 1.017 36 K CA -0.631 55.594 56.287 -0.104 0.000 0.897 36 K CB 1.893 34.353 32.500 -0.066 0.000 1.262 36 K HN -0.001 nan 8.250 nan 0.000 0.460 37 V N 3.878 123.725 119.914 -0.112 0.000 2.581 37 V HA 0.608 4.728 4.120 -0.000 0.000 0.303 37 V C -0.469 175.559 176.094 -0.110 0.000 1.041 37 V CA -0.724 61.523 62.300 -0.087 0.000 0.907 37 V CB 1.800 33.573 31.823 -0.083 0.000 0.994 37 V HN 0.518 nan 8.190 nan 0.000 0.442 38 V N 4.962 124.824 119.914 -0.087 0.000 2.925 38 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 38 V C -0.498 175.539 176.094 -0.095 0.000 1.104 38 V CA -0.509 61.732 62.300 -0.099 0.000 0.954 38 V CB 2.201 33.984 31.823 -0.066 0.000 1.022 38 V HN 0.696 nan 8.190 nan 0.000 0.427 39 I N 2.255 122.755 120.570 -0.117 0.000 3.067 39 I HA 0.616 4.786 4.170 -0.000 0.000 0.312 39 I C -0.400 175.679 176.117 -0.064 0.000 1.073 39 I CA -0.647 60.597 61.300 -0.093 0.000 1.016 39 I CB 2.281 40.187 38.000 -0.156 0.000 1.227 39 I HN 0.754 nan 8.210 nan 0.000 0.456 40 N N 1.800 120.477 118.700 -0.039 0.000 2.636 40 N HA 0.314 5.054 4.740 -0.000 0.000 0.261 40 N C -2.075 173.423 175.510 -0.021 0.000 1.195 40 N CA -0.530 52.500 53.050 -0.033 0.000 0.902 40 N CB 2.309 40.779 38.487 -0.028 0.000 1.627 40 N HN 0.624 nan 8.380 nan 0.000 0.491 41 Q N 1.165 120.950 119.800 -0.024 0.000 2.374 41 Q HA 0.267 4.607 4.340 -0.000 0.000 0.250 41 Q C -0.536 175.450 176.000 -0.024 0.000 0.918 41 Q CA -0.753 55.039 55.803 -0.019 0.000 0.778 41 Q CB 1.960 30.687 28.738 -0.018 0.000 1.328 41 Q HN 0.691 nan 8.270 nan 0.000 0.445 42 G N 2.569 111.353 108.800 -0.027 0.000 2.469 42 G HA2 0.228 4.188 3.960 -0.000 0.000 0.293 42 G HA3 0.228 4.188 3.960 -0.000 0.000 0.293 42 G C -0.147 174.731 174.900 -0.035 0.000 0.982 42 G CA -0.070 45.008 45.100 -0.037 0.000 1.401 42 G HN 0.364 nan 8.290 nan 0.000 0.453 43 L N 3.717 124.922 121.223 -0.030 0.000 3.048 43 L HA 0.305 4.645 4.340 -0.000 0.000 0.234 43 L C 1.877 178.735 176.870 -0.021 0.000 1.318 43 L CA -0.281 54.545 54.840 -0.023 0.000 1.109 43 L CB 0.840 42.888 42.059 -0.018 0.000 1.480 43 L HN 0.529 nan 8.230 nan 0.000 0.495 44 G N -0.871 107.910 108.800 -0.032 0.000 2.559 44 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 44 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 44 G C 1.260 176.160 174.900 -0.000 0.000 1.126 44 G CA 0.394 45.481 45.100 -0.022 0.000 0.778 44 G HN 0.539 nan 8.290 nan 0.000 0.543 45 E N 0.713 120.910 120.200 -0.006 0.000 2.033 45 E HA 0.098 4.448 4.350 -0.000 0.000 0.189 45 E C 2.580 179.185 176.600 0.008 0.000 0.979 45 E CA 0.688 57.091 56.400 0.006 0.000 0.802 45 E CB -0.159 29.541 29.700 0.000 0.000 0.763 45 E HN 0.310 nan 8.360 nan 0.000 0.449 46 A N 1.868 124.688 122.820 0.000 0.000 2.258 46 A HA -0.094 4.226 4.320 -0.000 0.000 0.206 46 A C 1.865 179.450 177.584 0.002 0.000 1.222 46 A CA 0.445 52.482 52.037 -0.000 0.000 0.822 46 A CB -0.388 18.608 19.000 -0.006 0.000 0.804 46 A HN -0.024 nan 8.150 nan 0.000 0.483 47 K N 0.864 121.269 120.400 0.008 0.000 2.002 47 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 47 K C 1.525 178.131 176.600 0.011 0.000 1.048 47 K CA 2.067 58.361 56.287 0.011 0.000 0.930 47 K CB -0.220 32.293 32.500 0.020 0.000 0.714 47 K HN 0.688 nan 8.250 nan 0.000 0.438 48 E N 0.536 120.745 120.200 0.014 0.000 2.017 48 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 48 E C -0.056 176.548 176.600 0.006 0.000 0.997 48 E CA 0.928 57.335 56.400 0.011 0.000 0.804 48 E CB -0.027 29.681 29.700 0.014 0.000 0.757 48 E HN 0.329 nan 8.360 nan 0.000 0.448 49 D N -0.354 120.049 120.400 0.005 0.000 2.280 49 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 49 D C 0.151 176.451 176.300 -0.001 0.000 1.129 49 D CA 0.014 54.014 54.000 0.001 0.000 0.848 49 D CB 1.675 42.475 40.800 0.001 0.000 1.107 49 D HN 0.098 nan 8.370 nan 0.000 0.471 50 A N 3.489 126.307 122.820 -0.002 0.000 2.067 50 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 50 A C 1.948 179.528 177.584 -0.006 0.000 1.156 50 A CA 0.764 52.798 52.037 -0.004 0.000 0.683 50 A CB -0.018 18.980 19.000 -0.004 0.000 0.808 50 A HN 0.427 nan 8.150 nan 0.000 0.455 51 R N -0.196 120.301 120.500 -0.005 0.000 2.066 51 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 51 R C 1.611 177.906 176.300 -0.008 0.000 1.131 51 R CA 1.352 57.448 56.100 -0.007 0.000 0.955 51 R CB -0.400 29.897 30.300 -0.006 0.000 0.851 51 R HN 0.387 nan 8.270 nan 0.000 0.432 52 I N 1.303 121.868 120.570 -0.007 0.000 2.567 52 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 52 I C 2.202 178.313 176.117 -0.010 0.000 1.184 52 I CA 0.881 62.176 61.300 -0.009 0.000 1.451 52 I CB -0.891 37.105 38.000 -0.006 0.000 1.089 52 I HN 0.176 nan 8.210 nan 0.000 0.441 53 L N 1.224 122.441 121.223 -0.010 0.000 2.072 53 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 53 L C 2.359 179.220 176.870 -0.016 0.000 1.079 53 L CA 1.737 56.569 54.840 -0.013 0.000 0.752 53 L CB -0.650 41.402 42.059 -0.012 0.000 0.906 53 L HN 0.186 nan 8.230 nan 0.000 0.436 54 E N -0.541 119.650 120.200 -0.015 0.000 2.110 54 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 54 E C 2.041 178.630 176.600 -0.018 0.000 0.988 54 E CA 1.069 57.460 56.400 -0.016 0.000 0.804 54 E CB -0.051 29.641 29.700 -0.014 0.000 0.745 54 E HN 0.287 nan 8.360 nan 0.000 0.458 55 K N 1.344 121.734 120.400 -0.016 0.000 2.026 55 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 55 K C 1.907 178.496 176.600 -0.020 0.000 1.048 55 K CA 1.453 57.730 56.287 -0.017 0.000 0.929 55 K CB -0.346 32.144 32.500 -0.016 0.000 0.713 55 K HN 0.092 nan 8.250 nan 0.000 0.439 56 A N 0.189 122.998 122.820 -0.020 0.000 1.930 56 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 56 A C 2.300 179.864 177.584 -0.032 0.000 1.175 56 A CA 1.807 53.830 52.037 -0.022 0.000 0.627 56 A CB -0.849 18.139 19.000 -0.019 0.000 0.815 56 A HN 0.407 nan 8.150 nan 0.000 0.443 57 A N 0.340 123.141 122.820 -0.032 0.000 1.929 57 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 57 A C 2.216 179.775 177.584 -0.042 0.000 1.176 57 A CA 1.552 53.565 52.037 -0.039 0.000 0.628 57 A CB -0.567 18.413 19.000 -0.034 0.000 0.816 57 A HN 0.767 nan 8.150 nan 0.000 0.444 58 Q N -0.455 119.325 119.800 -0.033 0.000 2.123 58 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 58 Q C 1.560 177.539 176.000 -0.035 0.000 0.966 58 Q CA 1.359 57.143 55.803 -0.031 0.000 0.845 58 Q CB -0.491 28.234 28.738 -0.022 0.000 0.907 58 Q HN 0.715 nan 8.270 nan 0.000 0.439 59 E N 1.073 121.252 120.200 -0.034 0.000 2.110 59 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 59 E C 2.103 178.662 176.600 -0.068 0.000 0.988 59 E CA 0.940 57.318 56.400 -0.037 0.000 0.804 59 E CB -0.106 29.579 29.700 -0.025 0.000 0.745 59 E HN 0.312 nan 8.360 nan 0.000 0.458 60 L N 0.836 122.013 121.223 -0.077 0.000 2.093 60 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 60 L C 2.253 179.054 176.870 -0.116 0.000 1.085 60 L CA 1.745 56.516 54.840 -0.114 0.000 0.755 60 L CB -0.877 41.123 42.059 -0.098 0.000 0.904 60 L HN 0.034 nan 8.230 nan 0.000 0.435 61 A N 0.058 122.829 122.820 -0.080 0.000 1.940 61 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 61 A C 2.124 179.673 177.584 -0.058 0.000 1.176 61 A CA 1.628 53.624 52.037 -0.068 0.000 0.631 61 A CB -0.489 18.483 19.000 -0.047 0.000 0.814 61 A HN 0.451 nan 8.150 nan 0.000 0.446 62 L N 0.094 121.286 121.223 -0.052 0.000 2.023 62 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 62 L C 2.581 179.430 176.870 -0.034 0.000 1.073 62 L CA 1.985 56.806 54.840 -0.031 0.000 0.745 62 L CB -0.835 41.213 42.059 -0.019 0.000 0.900 62 L HN 0.650 nan 8.230 nan 0.000 0.435 63 I N -4.109 116.404 120.570 -0.095 0.000 2.286 63 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 63 I C 2.356 178.483 176.117 0.016 0.000 1.115 63 I CA 1.959 63.171 61.300 -0.146 0.000 1.392 63 I CB -0.957 36.701 38.000 -0.569 0.000 1.065 63 I HN 0.224 nan 8.210 nan 0.000 0.418 64 T N 0.679 115.171 114.554 -0.105 0.000 3.023 64 T HA 0.178 4.527 4.350 -0.000 0.000 0.266 64 T C 1.376 176.043 174.700 -0.055 0.000 1.093 64 T CA 0.950 62.937 62.100 -0.190 0.000 1.129 64 T CB -0.792 67.907 68.868 -0.281 0.000 0.899 64 T HN 0.842 nan 8.240 nan 0.000 0.491 65 G N 1.628 110.421 108.800 -0.013 0.000 2.350 65 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.298 65 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.298 65 G C -0.219 174.671 174.900 -0.016 0.000 1.037 65 G CA 0.999 46.104 45.100 0.009 0.000 1.074 65 G HN 0.723 nan 8.290 nan 0.000 0.511 66 Q N -1.473 118.302 119.800 -0.042 0.000 2.653 66 Q HA 0.530 4.870 4.340 -0.000 0.000 0.373 66 Q C -0.966 175.005 176.000 -0.049 0.000 0.661 66 Q CA -0.929 54.846 55.803 -0.047 0.000 0.932 66 Q CB 0.819 29.513 28.738 -0.073 0.000 1.119 66 Q HN 0.268 nan 8.270 nan 0.000 0.489 67 K N 2.189 122.557 120.400 -0.053 0.000 2.358 67 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 67 K C -2.452 174.114 176.600 -0.057 0.000 0.956 67 K CA -1.675 54.584 56.287 -0.047 0.000 0.834 67 K CB 1.799 34.278 32.500 -0.035 0.000 1.102 67 K HN 0.351 nan 8.250 nan 0.000 0.431 68 P HA 0.196 nan 4.420 nan 0.000 0.273 68 P C -1.003 176.267 177.300 -0.050 0.000 1.250 68 P CA -0.427 62.636 63.100 -0.060 0.000 0.793 68 P CB 0.956 32.623 31.700 -0.054 0.000 1.011 69 A N -0.090 122.700 122.820 -0.050 0.000 2.593 69 A HA 0.695 5.015 4.320 -0.000 0.000 0.290 69 A C -0.851 176.710 177.584 -0.037 0.000 1.126 69 A CA -0.510 51.502 52.037 -0.042 0.000 0.695 69 A CB 1.497 20.471 19.000 -0.044 0.000 1.290 69 A HN 0.408 nan 8.150 nan 0.000 0.414 70 V N -2.144 117.752 119.914 -0.031 0.000 2.823 70 V HA 0.940 5.060 4.120 -0.000 0.000 0.312 70 V C -0.431 175.648 176.094 -0.025 0.000 1.072 70 V CA -0.003 62.280 62.300 -0.027 0.000 0.937 70 V CB 1.538 33.347 31.823 -0.022 0.000 1.013 70 V HN 1.489 nan 8.190 nan 0.000 0.430 71 T N 3.833 118.373 114.554 -0.024 0.000 3.313 71 T HA 0.449 4.799 4.350 -0.000 0.000 0.333 71 T C -0.168 174.520 174.700 -0.019 0.000 0.904 71 T CA -0.566 61.521 62.100 -0.022 0.000 1.079 71 T CB 0.460 69.313 68.868 -0.025 0.000 1.017 71 T HN 0.949 nan 8.240 nan 0.000 0.471 72 R N 1.968 122.459 120.500 -0.015 0.000 2.652 72 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 72 R C 1.031 177.324 176.300 -0.011 0.000 1.129 72 R CA -0.473 55.619 56.100 -0.012 0.000 1.200 72 R CB 0.408 30.703 30.300 -0.009 0.000 1.146 72 R HN 0.668 nan 8.270 nan 0.000 0.581 73 A N 0.693 123.508 122.820 -0.008 0.000 2.260 73 A HA 0.178 4.498 4.320 -0.000 0.000 0.278 73 A C 0.667 178.248 177.584 -0.005 0.000 1.269 73 A CA 0.231 52.263 52.037 -0.007 0.000 0.824 73 A CB 0.433 19.431 19.000 -0.004 0.000 1.238 73 A HN 0.729 nan 8.150 nan 0.000 0.507 74 K N -2.103 118.295 120.400 -0.003 0.000 2.770 74 K HA 0.176 4.496 4.320 -0.000 0.000 0.195 74 K C 1.028 177.629 176.600 0.001 0.000 1.515 74 K CA 0.212 56.498 56.287 -0.002 0.000 1.199 74 K CB 0.108 32.606 32.500 -0.004 0.000 1.681 74 K HN 0.465 nan 8.250 nan 0.000 0.586 75 K N 0.505 120.907 120.400 0.003 0.000 3.054 75 K HA 0.258 4.578 4.320 -0.000 0.000 0.348 75 K C -0.378 176.228 176.600 0.010 0.000 1.024 75 K CA 0.203 56.494 56.287 0.006 0.000 1.316 75 K CB -0.227 32.277 32.500 0.007 0.000 1.328 75 K HN 0.003 nan 8.250 nan 0.000 0.534 76 S N 0.851 116.561 115.700 0.016 0.000 2.357 76 S HA 0.244 4.714 4.470 -0.000 0.000 0.209 76 S C -0.514 174.107 174.600 0.034 0.000 0.981 76 S CA -0.591 57.622 58.200 0.022 0.000 1.106 76 S CB 0.428 63.638 63.200 0.017 0.000 1.266 76 S HN 0.244 nan 8.310 nan 0.000 0.410 77 I N 3.839 124.439 120.570 0.049 0.000 2.472 77 I HA 0.031 4.201 4.170 -0.000 0.000 0.305 77 I C 1.955 178.124 176.117 0.086 0.000 1.196 77 I CA 0.260 61.610 61.300 0.083 0.000 1.613 77 I CB -1.014 37.055 38.000 0.114 0.000 1.501 77 I HN 0.707 nan 8.210 nan 0.000 0.754 78 S N 4.211 119.944 115.700 0.054 0.000 2.383 78 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 78 S C 1.492 176.101 174.600 0.014 0.000 1.030 78 S CA 1.177 59.394 58.200 0.028 0.000 1.002 78 S CB -0.281 62.927 63.200 0.013 0.000 0.829 78 S HN 0.562 nan 8.310 nan 0.000 0.467 79 N N 1.199 119.919 118.700 0.033 0.000 2.223 79 N HA 0.048 4.788 4.740 -0.000 0.000 0.185 79 N C 0.155 175.540 175.510 -0.209 0.000 1.016 79 N CA 0.999 54.017 53.050 -0.055 0.000 0.863 79 N CB -0.441 38.069 38.487 0.037 0.000 0.983 79 N HN 0.548 nan 8.380 nan 0.000 0.429 80 F N 0.373 120.323 119.950 -0.001 0.000 2.879 80 F HA 0.320 4.847 4.527 -0.000 0.000 0.354 80 F C 0.056 175.855 175.800 -0.002 0.000 1.291 80 F CA -0.582 57.417 58.000 -0.001 0.000 1.238 80 F CB 0.156 39.156 39.000 -0.001 0.000 1.005 80 F HN -0.205 nan 8.300 nan 0.000 0.508 81 K N -0.049 120.399 120.400 0.080 0.000 3.209 81 K HA -0.204 4.116 4.320 -0.000 0.000 0.289 81 K C -0.467 176.170 176.600 0.063 0.000 1.191 81 K CA 0.591 56.911 56.287 0.054 0.000 0.851 81 K CB -1.858 30.673 32.500 0.051 0.000 1.242 81 K HN 0.362 nan 8.250 nan 0.000 0.480 82 L N 0.401 121.670 121.223 0.076 0.000 2.333 82 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 82 L C 0.679 177.573 176.870 0.040 0.000 1.010 82 L CA -1.001 53.873 54.840 0.056 0.000 0.818 82 L CB 1.850 43.946 42.059 0.061 0.000 1.306 82 L HN 0.228 nan 8.230 nan 0.000 0.430 83 R N 0.255 120.771 120.500 0.026 0.000 3.591 83 R HA 0.471 4.811 4.340 -0.000 0.000 0.246 83 R C -0.026 176.282 176.300 0.013 0.000 1.222 83 R CA -0.815 55.296 56.100 0.019 0.000 0.940 83 R CB 0.382 30.690 30.300 0.014 0.000 1.529 83 R HN 0.116 nan 8.270 nan 0.000 0.441 84 K N 0.430 120.835 120.400 0.009 0.000 2.360 84 K HA 0.047 4.367 4.320 -0.000 0.000 0.218 84 K C 0.433 177.035 176.600 0.003 0.000 0.774 84 K CA 2.032 58.322 56.287 0.005 0.000 0.949 84 K CB -0.984 31.518 32.500 0.003 0.000 0.598 84 K HN 0.699 nan 8.250 nan 0.000 0.870 85 G N -0.287 108.514 108.800 0.001 0.000 3.005 85 G HA2 0.475 4.435 3.960 -0.000 0.000 0.342 85 G HA3 0.475 4.435 3.960 -0.000 0.000 0.342 85 G C -0.370 174.529 174.900 -0.000 0.000 1.101 85 G CA -0.281 44.818 45.100 -0.000 0.000 1.225 85 G HN 0.338 nan 8.290 nan 0.000 0.462 86 M N 1.586 121.186 119.600 0.001 0.000 1.676 86 M HA 0.260 4.740 4.480 -0.000 0.000 0.184 86 M C -1.740 174.560 176.300 0.000 0.000 1.292 86 M CA 0.203 55.503 55.300 0.001 0.000 0.847 86 M CB -0.753 31.849 32.600 0.003 0.000 1.623 86 M HN 0.159 nan 8.290 nan 0.000 0.603 87 P HA 0.182 nan 4.420 nan 0.000 0.214 87 P C -0.409 176.889 177.300 -0.003 0.000 1.202 87 P CA 0.809 63.910 63.100 0.002 0.000 0.781 87 P CB 0.259 31.962 31.700 0.005 0.000 0.582 88 I N -4.488 116.078 120.570 -0.006 0.000 2.608 88 I HA 0.574 4.744 4.170 -0.000 0.000 0.303 88 I C -1.736 174.371 176.117 -0.016 0.000 1.865 88 I CA -0.169 61.124 61.300 -0.011 0.000 0.936 88 I CB 1.346 39.339 38.000 -0.011 0.000 1.476 88 I HN 0.384 nan 8.210 nan 0.000 0.610 89 G N 5.569 114.358 108.800 -0.019 0.000 2.760 89 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 89 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 89 G C -2.299 172.585 174.900 -0.027 0.000 1.427 89 G CA -0.531 44.555 45.100 -0.024 0.000 1.109 89 G HN 0.563 nan 8.290 nan 0.000 0.553 90 L N 1.879 123.085 121.223 -0.029 0.000 2.325 90 L HA 0.789 5.129 4.340 -0.000 0.000 0.279 90 L C 0.077 176.922 176.870 -0.041 0.000 1.054 90 L CA -0.531 54.288 54.840 -0.035 0.000 0.804 90 L CB 1.534 43.572 42.059 -0.035 0.000 1.200 90 L HN 0.739 nan 8.230 nan 0.000 0.436 91 R N 2.853 123.324 120.500 -0.049 0.000 2.629 91 R HA 0.607 4.947 4.340 -0.000 0.000 0.266 91 R C -2.287 173.971 176.300 -0.071 0.000 1.051 91 R CA -0.513 55.552 56.100 -0.058 0.000 0.895 91 R CB 2.341 32.611 30.300 -0.049 0.000 1.246 91 R HN 0.386 nan 8.270 nan 0.000 0.459 92 V N 2.949 122.808 119.914 -0.092 0.000 2.624 92 V HA 0.375 4.495 4.120 -0.000 0.000 0.294 92 V C -1.264 174.752 176.094 -0.130 0.000 1.077 92 V CA -0.196 62.038 62.300 -0.110 0.000 0.905 92 V CB 2.106 33.849 31.823 -0.133 0.000 1.025 92 V HN 0.862 nan 8.190 nan 0.000 0.440 93 T N 8.486 122.976 114.554 -0.106 0.000 2.845 93 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 93 T C -0.267 174.361 174.700 -0.119 0.000 0.980 93 T CA -0.158 61.878 62.100 -0.107 0.000 1.071 93 T CB 0.923 69.745 68.868 -0.077 0.000 0.941 93 T HN 0.949 nan 8.240 nan 0.000 0.487 94 L N 1.141 122.280 121.223 -0.140 0.000 2.409 94 L HA 0.878 5.218 4.340 -0.000 0.000 0.262 94 L C -0.615 176.179 176.870 -0.126 0.000 0.992 94 L CA -1.273 53.486 54.840 -0.134 0.000 0.817 94 L CB 2.148 44.097 42.059 -0.183 0.000 1.350 94 L HN 0.532 nan 8.230 nan 0.000 0.411 95 R N 0.668 121.108 120.500 -0.100 0.000 3.132 95 R HA 0.620 4.960 4.340 -0.000 0.000 0.257 95 R C -0.621 175.632 176.300 -0.078 0.000 1.203 95 R CA -0.625 55.407 56.100 -0.114 0.000 1.008 95 R CB 0.861 31.116 30.300 -0.075 0.000 1.378 95 R HN 0.908 nan 8.270 nan 0.000 0.448 96 R N 0.639 121.119 120.500 -0.034 0.000 3.630 96 R HA -0.292 4.048 4.340 -0.000 0.000 0.547 96 R C 0.556 176.979 176.300 0.204 0.000 0.241 96 R CA 1.878 58.044 56.100 0.109 0.000 1.698 96 R CB -1.837 28.526 30.300 0.106 0.000 0.916 96 R HN 0.866 nan 8.270 nan 0.000 0.601 97 D N 1.495 122.053 120.400 0.263 0.000 2.084 97 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 97 D C 1.853 178.303 176.300 0.249 0.000 0.990 97 D CA 2.191 56.395 54.000 0.340 0.000 0.826 97 D CB -0.634 40.282 40.800 0.194 0.000 0.971 97 D HN 0.644 nan 8.370 nan 0.000 0.453 98 R N 1.044 121.620 120.500 0.127 0.000 2.241 98 R HA -0.067 4.273 4.340 -0.000 0.000 0.224 98 R C 2.221 178.567 176.300 0.076 0.000 1.101 98 R CA 0.844 56.999 56.100 0.091 0.000 0.995 98 R CB -1.174 29.148 30.300 0.037 0.000 0.870 98 R HN 0.412 nan 8.270 nan 0.000 0.463 99 M N -0.053 119.546 119.600 -0.000 0.000 2.123 99 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 99 M C 1.318 177.585 176.300 -0.055 0.000 1.069 99 M CA 1.636 56.865 55.300 -0.118 0.000 1.133 99 M CB -0.176 32.212 32.600 -0.352 0.000 1.356 99 M HN 0.102 nan 8.290 nan 0.000 0.415 100 W N 1.409 122.771 121.300 0.103 0.000 2.381 100 W HA -0.092 4.568 4.660 -0.000 0.000 0.301 100 W C 2.299 178.874 176.519 0.092 0.000 1.205 100 W CA 1.379 58.781 57.345 0.095 0.000 1.285 100 W CB -0.644 28.860 29.460 0.074 0.000 1.133 100 W HN 0.361 nan 8.180 nan 0.000 0.521 101 I N -2.738 118.017 120.570 0.310 0.000 2.361 101 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 101 I C 2.319 178.549 176.117 0.189 0.000 1.133 101 I CA 1.542 62.966 61.300 0.207 0.000 1.413 101 I CB -1.002 37.099 38.000 0.167 0.000 1.073 101 I HN 0.019 nan 8.210 nan 0.000 0.424 102 F N 1.962 121.956 119.950 0.072 0.000 2.163 102 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 102 F C 2.111 177.956 175.800 0.074 0.000 1.094 102 F CA 1.488 59.527 58.000 0.065 0.000 1.290 102 F CB -0.087 38.931 39.000 0.030 0.000 1.017 102 F HN -0.071 nan 8.300 nan 0.000 0.483 103 L N 0.124 121.425 121.223 0.130 0.000 2.265 103 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 103 L C 2.234 179.040 176.870 -0.106 0.000 1.117 103 L CA 1.311 56.153 54.840 0.003 0.000 0.782 103 L CB -0.633 41.489 42.059 0.105 0.000 0.914 103 L HN 0.209 nan 8.230 nan 0.000 0.441 104 E N 0.878 121.057 120.200 -0.036 0.000 2.028 104 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 104 E C 2.071 178.590 176.600 -0.135 0.000 0.984 104 E CA 1.262 57.628 56.400 -0.057 0.000 0.800 104 E CB 0.090 29.797 29.700 0.011 0.000 0.758 104 E HN 0.277 nan 8.360 nan 0.000 0.448 105 K N 0.031 120.342 120.400 -0.149 0.000 2.211 105 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 105 K C 2.001 178.427 176.600 -0.290 0.000 1.047 105 K CA 0.852 57.036 56.287 -0.172 0.000 0.935 105 K CB -0.178 32.261 32.500 -0.103 0.000 0.728 105 K HN 0.103 nan 8.250 nan 0.000 0.452 106 L N 1.426 122.423 121.223 -0.376 0.000 1.925 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 106 L C 1.740 178.378 176.870 -0.386 0.000 1.082 106 L CA 1.663 56.253 54.840 -0.417 0.000 0.764 106 L CB -0.560 41.275 42.059 -0.372 0.000 0.887 106 L HN 0.145 nan 8.230 nan 0.000 0.432 107 L N -2.456 118.540 121.223 -0.378 0.000 2.675 107 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 107 L C 1.094 177.794 176.870 -0.285 0.000 1.151 107 L CA 0.765 55.381 54.840 -0.373 0.000 0.905 107 L CB -0.874 40.923 42.059 -0.437 0.000 1.057 107 L HN 0.375 nan 8.230 nan 0.000 0.435 108 N N -1.612 116.935 118.700 -0.254 0.000 2.113 108 N HA 0.191 4.931 4.740 -0.000 0.000 0.223 108 N C 0.738 176.138 175.510 -0.183 0.000 1.310 108 N CA 0.008 52.945 53.050 -0.188 0.000 0.896 108 N CB 1.309 39.714 38.487 -0.137 0.000 1.097 108 N HN 0.129 nan 8.380 nan 0.000 0.507 109 V N -0.552 119.223 119.914 -0.231 0.000 3.359 109 V HA 0.248 4.368 4.120 -0.000 0.000 0.204 109 V C 1.631 177.549 176.094 -0.293 0.000 1.410 109 V CA 0.673 62.846 62.300 -0.212 0.000 1.303 109 V CB -0.093 31.637 31.823 -0.155 0.000 1.198 109 V HN 0.124 nan 8.190 nan 0.000 0.531 110 A N 0.615 123.186 122.820 -0.414 0.000 1.825 110 A HA -0.057 4.262 4.320 -0.000 0.000 0.214 110 A C 2.079 179.374 177.584 -0.482 0.000 1.206 110 A CA 1.926 53.629 52.037 -0.558 0.000 0.609 110 A CB -0.733 17.741 19.000 -0.877 0.000 0.851 110 A HN 0.400 nan 8.150 nan 0.000 0.445 111 L N -0.199 120.697 121.223 -0.544 0.000 2.021 111 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 111 L C -0.373 175.977 176.870 -0.865 0.000 1.074 111 L CA 1.924 56.270 54.840 -0.823 0.000 0.760 111 L CB -1.755 39.757 42.059 -0.913 0.000 0.889 111 L HN 0.263 nan 8.230 nan 0.000 0.433 112 P HA -0.205 nan 4.420 nan 0.000 0.212 112 P C 0.701 177.867 177.300 -0.223 0.000 1.178 112 P CA 1.530 64.423 63.100 -0.344 0.000 0.915 112 P CB -0.192 31.368 31.700 -0.233 0.000 0.788 113 R N -0.529 119.856 120.500 -0.191 0.000 2.541 113 R HA 0.195 4.535 4.340 -0.000 0.000 0.245 113 R C 0.327 176.575 176.300 -0.088 0.000 1.154 113 R CA 0.001 56.034 56.100 -0.112 0.000 1.179 113 R CB -1.210 29.032 30.300 -0.096 0.000 1.189 113 R HN 0.191 nan 8.270 nan 0.000 0.526 114 I N 2.756 123.268 120.570 -0.097 0.000 2.696 114 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 114 I C 0.252 176.414 176.117 0.076 0.000 1.129 114 I CA -0.855 60.445 61.300 -0.001 0.000 1.410 114 I CB 0.703 38.750 38.000 0.078 0.000 1.399 114 I HN 0.192 nan 8.210 nan 0.000 0.579 115 R N 5.124 125.664 120.500 0.066 0.000 2.633 115 R HA -0.011 4.329 4.340 -0.000 0.000 0.357 115 R C -0.295 176.051 176.300 0.078 0.000 0.923 115 R CA 0.081 56.217 56.100 0.060 0.000 1.046 115 R CB -1.080 29.249 30.300 0.049 0.000 0.924 115 R HN 0.449 nan 8.270 nan 0.000 0.413 116 D N 1.340 121.783 120.400 0.072 0.000 2.697 116 D HA -0.253 4.387 4.640 -0.000 0.000 0.235 116 D C -0.629 175.724 176.300 0.089 0.000 1.167 116 D CA 0.665 54.704 54.000 0.066 0.000 0.656 116 D CB -0.810 40.009 40.800 0.032 0.000 1.025 116 D HN 0.502 nan 8.370 nan 0.000 0.419 117 F N 0.474 120.414 119.950 -0.016 0.000 2.607 117 F HA 0.001 4.528 4.527 -0.000 0.000 0.374 117 F C 1.709 177.506 175.800 -0.005 0.000 1.104 117 F CA 0.671 58.661 58.000 -0.017 0.000 1.296 117 F CB 0.498 39.477 39.000 -0.035 0.000 1.085 117 F HN -0.034 nan 8.300 nan 0.000 0.584 118 R N 2.772 122.825 120.500 -0.746 0.000 2.412 118 R HA 0.473 4.813 4.340 -0.000 0.000 0.212 118 R C 0.474 176.390 176.300 -0.641 0.000 0.878 118 R CA 0.052 55.869 56.100 -0.472 0.000 1.022 118 R CB 0.717 30.857 30.300 -0.268 0.000 1.265 118 R HN 0.879 nan 8.270 nan 0.000 0.620 119 G N 0.563 108.574 108.800 -1.315 0.000 2.350 119 G HA2 0.120 4.080 3.960 -0.000 0.000 0.282 119 G HA3 0.120 4.080 3.960 -0.000 0.000 0.282 119 G C -1.926 172.729 174.900 -0.409 0.000 1.314 119 G CA -1.080 43.598 45.100 -0.704 0.000 0.915 119 G HN -0.042 nan 8.290 nan 0.000 0.499 120 L N 1.333 122.534 121.223 -0.037 0.000 2.305 120 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 120 L C 0.678 177.726 176.870 0.297 0.000 1.013 120 L CA -0.761 54.138 54.840 0.098 0.000 0.819 120 L CB 1.768 43.798 42.059 -0.048 0.000 1.227 120 L HN 0.687 nan 8.230 nan 0.000 0.417 121 N N 5.800 124.648 118.700 0.247 0.000 2.374 121 N HA 0.005 4.745 4.740 -0.000 0.000 0.269 121 N C -1.593 174.175 175.510 0.430 0.000 1.310 121 N CA -0.985 52.219 53.050 0.257 0.000 0.877 121 N CB 1.057 39.630 38.487 0.143 0.000 1.096 121 N HN 0.411 nan 8.380 nan 0.000 0.484 122 P HA -0.014 nan 4.420 nan 0.000 0.239 122 P C -0.211 177.400 177.300 0.519 0.000 1.184 122 P CA 0.727 64.130 63.100 0.505 0.000 0.760 122 P CB 0.238 32.071 31.700 0.222 0.000 0.884 123 N N -0.865 118.038 118.700 0.338 0.000 2.373 123 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 123 N C 1.191 176.820 175.510 0.198 0.000 1.082 123 N CA 0.425 53.626 53.050 0.252 0.000 0.885 123 N CB -0.494 38.069 38.487 0.128 0.000 0.977 123 N HN -0.049 nan 8.380 nan 0.000 0.462 124 S N 0.337 116.081 115.700 0.073 0.000 2.723 124 S HA 0.077 4.547 4.470 -0.000 0.000 0.231 124 S C -0.058 174.252 174.600 -0.482 0.000 0.967 124 S CA 0.154 58.166 58.200 -0.313 0.000 0.958 124 S CB -0.599 62.206 63.200 -0.658 0.000 0.778 124 S HN 0.175 nan 8.310 nan 0.000 0.537 125 F N 2.679 122.586 119.950 -0.071 0.000 2.412 125 F HA 0.156 4.683 4.527 -0.000 0.000 0.348 125 F C 1.398 177.175 175.800 -0.039 0.000 1.102 125 F CA -1.404 56.592 58.000 -0.006 0.000 1.196 125 F CB 0.521 39.566 39.000 0.074 0.000 1.144 125 F HN 0.109 nan 8.300 nan 0.000 0.541 126 D N 0.756 121.226 120.400 0.117 0.000 2.390 126 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 126 D C 1.710 178.057 176.300 0.078 0.000 1.040 126 D CA 0.894 54.929 54.000 0.058 0.000 0.923 126 D CB -0.246 40.572 40.800 0.030 0.000 0.886 126 D HN 0.808 nan 8.370 nan 0.000 0.532 127 G N 0.210 109.085 108.800 0.124 0.000 2.417 127 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.233 127 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.233 127 G C 0.663 175.596 174.900 0.056 0.000 1.103 127 G CA 0.303 45.446 45.100 0.072 0.000 0.647 127 G HN 0.605 nan 8.290 nan 0.000 0.512 128 R N 0.698 121.239 120.500 0.069 0.000 2.523 128 R HA 0.520 4.860 4.340 -0.000 0.000 0.223 128 R C 1.359 177.713 176.300 0.090 0.000 1.280 128 R CA 0.089 56.222 56.100 0.054 0.000 1.047 128 R CB -0.031 30.294 30.300 0.042 0.000 1.650 128 R HN 0.366 nan 8.270 nan 0.000 0.545 129 G N 1.402 110.245 108.800 0.072 0.000 3.401 129 G HA2 0.148 4.108 3.960 -0.000 0.000 0.251 129 G HA3 0.148 4.108 3.960 -0.000 0.000 0.251 129 G C -0.728 174.246 174.900 0.123 0.000 0.960 129 G CA -0.163 44.993 45.100 0.093 0.000 1.900 129 G HN 0.433 nan 8.290 nan 0.000 0.645 130 N N -0.603 118.207 118.700 0.182 0.000 2.934 130 N HA 0.439 5.179 4.740 -0.000 0.000 0.253 130 N C -2.019 173.600 175.510 0.181 0.000 1.466 130 N CA -0.550 52.587 53.050 0.146 0.000 0.858 130 N CB 2.038 40.567 38.487 0.071 0.000 1.459 130 N HN 0.184 nan 8.380 nan 0.000 0.532 131 Y N -0.013 120.230 120.300 -0.095 0.000 2.544 131 Y HA 0.425 4.975 4.550 -0.000 0.000 0.342 131 Y C -1.603 174.200 175.900 -0.162 0.000 1.062 131 Y CA -0.592 57.351 58.100 -0.262 0.000 1.023 131 Y CB 1.643 39.842 38.460 -0.436 0.000 1.308 131 Y HN 0.424 nan 8.280 nan 0.000 0.457 132 N N 6.304 124.588 118.700 -0.694 0.000 2.397 132 N HA 0.574 5.314 4.740 -0.000 0.000 0.291 132 N C -1.894 173.339 175.510 -0.462 0.000 1.065 132 N CA -0.625 52.203 53.050 -0.370 0.000 0.884 132 N CB 2.744 41.090 38.487 -0.236 0.000 1.551 132 N HN 0.685 nan 8.380 nan 0.000 0.487 133 L N -1.754 119.399 121.223 -0.116 0.000 2.371 133 L HA 0.951 5.291 4.340 -0.000 0.000 0.262 133 L C 0.019 176.912 176.870 0.039 0.000 1.006 133 L CA -0.964 53.875 54.840 -0.003 0.000 0.818 133 L CB 2.061 44.260 42.059 0.232 0.000 1.354 133 L HN 0.430 nan 8.230 nan 0.000 0.415 134 G N 1.738 110.563 108.800 0.041 0.000 2.417 134 G HA2 0.754 4.714 3.960 -0.000 0.000 0.334 134 G HA3 0.754 4.714 3.960 -0.000 0.000 0.334 134 G C -1.339 173.609 174.900 0.079 0.000 1.150 134 G CA -0.681 44.449 45.100 0.049 0.000 0.923 134 G HN 0.457 nan 8.290 nan 0.000 0.485 135 L N 0.840 122.113 121.223 0.084 0.000 2.493 135 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 135 L C 0.823 177.742 176.870 0.082 0.000 0.954 135 L CA -0.831 54.066 54.840 0.094 0.000 0.844 135 L CB 2.113 44.248 42.059 0.128 0.000 1.302 135 L HN 0.433 nan 8.230 nan 0.000 0.405 136 R N 0.905 121.446 120.500 0.069 0.000 2.013 136 R HA 0.213 4.552 4.340 -0.000 0.000 0.201 136 R C -0.328 176.015 176.300 0.072 0.000 1.312 136 R CA 0.138 56.274 56.100 0.060 0.000 1.076 136 R CB -0.091 30.238 30.300 0.048 0.000 0.817 136 R HN 0.634 nan 8.270 nan 0.000 0.494 137 E N 2.908 123.147 120.200 0.065 0.000 2.493 137 E HA -0.104 4.246 4.350 -0.000 0.000 0.255 137 E C 1.196 177.862 176.600 0.110 0.000 0.999 137 E CA 0.056 56.499 56.400 0.073 0.000 0.934 137 E CB 0.439 30.175 29.700 0.061 0.000 0.940 137 E HN 0.291 nan 8.360 nan 0.000 0.473 138 Q N 3.892 123.779 119.800 0.145 0.000 2.424 138 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 138 Q C 1.396 177.578 176.000 0.304 0.000 0.933 138 Q CA 0.655 56.617 55.803 0.266 0.000 0.929 138 Q CB -0.040 28.812 28.738 0.189 0.000 1.037 138 Q HN 0.589 nan 8.270 nan 0.000 0.511 139 L N -0.311 121.013 121.223 0.169 0.000 2.551 139 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 139 L C 2.233 179.176 176.870 0.121 0.000 1.153 139 L CA 0.892 55.822 54.840 0.150 0.000 0.851 139 L CB -1.424 40.704 42.059 0.115 0.000 0.959 139 L HN 0.233 nan 8.230 nan 0.000 0.451 140 I N -3.775 116.826 120.570 0.051 0.000 2.700 140 I HA -0.057 4.113 4.170 -0.000 0.000 0.261 140 I C 0.603 176.605 176.117 -0.192 0.000 1.219 140 I CA 0.346 61.583 61.300 -0.105 0.000 1.463 140 I CB -0.672 37.196 38.000 -0.221 0.000 1.092 140 I HN -0.013 nan 8.210 nan 0.000 0.452 141 F N 2.834 122.775 119.950 -0.015 0.000 2.418 141 F HA 0.264 4.791 4.527 -0.000 0.000 0.341 141 F C -0.788 175.002 175.800 -0.017 0.000 1.120 141 F CA -2.063 55.920 58.000 -0.028 0.000 1.232 141 F CB -0.207 38.795 39.000 0.003 0.000 1.175 141 F HN -0.200 nan 8.300 nan 0.000 0.569 142 P HA -0.237 nan 4.420 nan 0.000 0.208 142 P C 1.130 178.480 177.300 0.083 0.000 1.189 142 P CA 2.012 65.157 63.100 0.076 0.000 0.931 142 P CB -0.079 31.654 31.700 0.054 0.000 0.783 143 E N -0.083 120.169 120.200 0.087 0.000 2.333 143 E HA -0.132 4.217 4.350 -0.000 0.000 0.200 143 E C 0.839 177.478 176.600 0.067 0.000 1.010 143 E CA 0.648 57.086 56.400 0.063 0.000 0.841 143 E CB -0.972 28.758 29.700 0.051 0.000 0.757 143 E HN 0.238 nan 8.360 nan 0.000 0.508 144 I N 4.028 124.654 120.570 0.094 0.000 2.581 144 I HA -0.012 4.158 4.170 -0.000 0.000 0.285 144 I C 0.774 176.943 176.117 0.085 0.000 1.129 144 I CA 0.239 61.593 61.300 0.089 0.000 1.397 144 I CB -0.222 37.855 38.000 0.128 0.000 1.399 144 I HN -0.041 nan 8.210 nan 0.000 0.537 145 T N 3.376 117.972 114.554 0.069 0.000 2.909 145 T HA 0.182 4.532 4.350 -0.000 0.000 0.289 145 T C 0.910 175.673 174.700 0.105 0.000 1.005 145 T CA -0.454 61.698 62.100 0.085 0.000 1.084 145 T CB 1.474 70.379 68.868 0.063 0.000 0.975 145 T HN 0.524 nan 8.240 nan 0.000 0.509 146 Y N 2.158 122.470 120.300 0.019 0.000 2.184 146 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 146 Y C 1.496 177.405 175.900 0.016 0.000 1.129 146 Y CA 1.659 59.770 58.100 0.018 0.000 1.144 146 Y CB -0.241 38.227 38.460 0.013 0.000 0.995 146 Y HN 0.794 nan 8.280 nan 0.000 0.513 147 D N -0.497 119.970 120.400 0.112 0.000 2.982 147 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 147 D C 0.618 176.904 176.300 -0.023 0.000 1.168 147 D CA 0.297 54.311 54.000 0.024 0.000 0.947 147 D CB 0.328 41.186 40.800 0.096 0.000 1.147 147 D HN 0.453 nan 8.370 nan 0.000 0.450 148 M N -0.395 119.161 119.600 -0.074 0.000 1.681 148 M HA 0.070 4.550 4.480 -0.000 0.000 0.257 148 M C -0.722 175.537 176.300 -0.068 0.000 0.989 148 M CA 0.154 55.426 55.300 -0.048 0.000 0.992 148 M CB 0.958 33.550 32.600 -0.014 0.000 1.904 148 M HN -0.026 nan 8.290 nan 0.000 0.692 149 V N 2.011 121.863 119.914 -0.103 0.000 2.400 149 V HA 0.170 4.290 4.120 -0.000 0.000 0.263 149 V C 0.806 176.835 176.094 -0.109 0.000 1.026 149 V CA 0.297 62.541 62.300 -0.093 0.000 1.077 149 V CB -0.930 30.838 31.823 -0.092 0.000 1.054 149 V HN 0.594 nan 8.190 nan 0.000 0.477 150 D N 3.837 124.196 120.400 -0.069 0.000 2.309 150 D HA 0.076 4.716 4.640 -0.000 0.000 0.212 150 D C 0.640 176.909 176.300 -0.052 0.000 0.968 150 D CA 1.349 55.313 54.000 -0.059 0.000 0.882 150 D CB 0.400 41.178 40.800 -0.037 0.000 0.918 150 D HN 0.954 nan 8.370 nan 0.000 0.503 151 A N -0.073 122.718 122.820 -0.047 0.000 2.577 151 A HA 0.460 4.780 4.320 -0.000 0.000 0.297 151 A C -0.559 177.013 177.584 -0.021 0.000 1.060 151 A CA -0.792 51.226 52.037 -0.031 0.000 0.697 151 A CB 0.754 19.744 19.000 -0.017 0.000 1.281 151 A HN 0.089 nan 8.150 nan 0.000 0.402 152 L N 2.915 124.132 121.223 -0.010 0.000 2.803 152 L HA 0.141 4.481 4.340 -0.000 0.000 0.241 152 L C 1.243 178.126 176.870 0.021 0.000 1.404 152 L CA -0.208 54.638 54.840 0.010 0.000 1.211 152 L CB -0.956 41.115 42.059 0.020 0.000 1.585 152 L HN 0.729 nan 8.230 nan 0.000 0.430 153 R N 0.076 120.586 120.500 0.016 0.000 2.473 153 R HA 0.176 4.516 4.340 -0.000 0.000 0.315 153 R C 0.454 176.775 176.300 0.034 0.000 0.972 153 R CA 0.023 56.134 56.100 0.018 0.000 1.047 153 R CB -0.057 30.248 30.300 0.009 0.000 0.932 153 R HN 0.259 nan 8.270 nan 0.000 0.411 154 G N 3.270 112.088 108.800 0.031 0.000 2.653 154 G HA2 0.467 4.427 3.960 -0.000 0.000 0.265 154 G HA3 0.467 4.427 3.960 -0.000 0.000 0.265 154 G C -0.268 174.659 174.900 0.045 0.000 1.237 154 G CA -0.521 44.606 45.100 0.044 0.000 0.946 154 G HN 0.767 nan 8.290 nan 0.000 0.522 155 M N -1.128 118.508 119.600 0.060 0.000 2.724 155 M HA 0.447 4.927 4.480 -0.000 0.000 0.280 155 M C -2.372 173.972 176.300 0.073 0.000 1.090 155 M CA -1.197 54.136 55.300 0.055 0.000 0.838 155 M CB 1.621 34.257 32.600 0.061 0.000 1.729 155 M HN 0.513 nan 8.290 nan 0.000 0.530 156 D N 1.751 122.182 120.400 0.052 0.000 2.575 156 D HA 0.843 5.482 4.640 -0.000 0.000 0.236 156 D C -0.623 175.710 176.300 0.055 0.000 1.075 156 D CA -0.559 53.475 54.000 0.057 0.000 0.860 156 D CB 1.604 42.418 40.800 0.023 0.000 1.475 156 D HN 1.044 nan 8.370 nan 0.000 0.474 157 I N -2.627 117.994 120.570 0.086 0.000 3.067 157 I HA 0.966 5.136 4.170 -0.000 0.000 0.312 157 I C -0.795 175.363 176.117 0.067 0.000 1.073 157 I CA -1.352 59.998 61.300 0.083 0.000 1.016 157 I CB 1.991 40.092 38.000 0.168 0.000 1.227 157 I HN 0.595 nan 8.210 nan 0.000 0.456 158 A N 2.132 124.981 122.820 0.049 0.000 2.504 158 A HA 0.926 5.246 4.320 -0.000 0.000 0.285 158 A C -1.158 176.458 177.584 0.053 0.000 1.261 158 A CA -0.659 51.401 52.037 0.038 0.000 0.741 158 A CB 1.931 20.927 19.000 -0.006 0.000 1.327 158 A HN 1.301 nan 8.150 nan 0.000 0.441 159 V N -0.030 119.908 119.914 0.040 0.000 2.851 159 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 159 V C -1.602 174.499 176.094 0.013 0.000 1.330 159 V CA -0.409 61.905 62.300 0.024 0.000 0.944 159 V CB 1.428 33.279 31.823 0.048 0.000 1.090 159 V HN 1.047 nan 8.190 nan 0.000 0.436 160 V N 5.584 125.491 119.914 -0.012 0.000 2.716 160 V HA 0.884 5.004 4.120 -0.000 0.000 0.304 160 V C 0.366 176.455 176.094 -0.009 0.000 1.053 160 V CA -0.090 62.207 62.300 -0.005 0.000 0.984 160 V CB 2.085 33.899 31.823 -0.015 0.000 1.021 160 V HN 1.048 nan 8.190 nan 0.000 0.467 161 T N 0.141 114.702 114.554 0.011 0.000 2.853 161 T HA 0.226 4.576 4.350 -0.000 0.000 0.311 161 T C 0.792 175.507 174.700 0.025 0.000 1.307 161 T CA 0.106 62.215 62.100 0.015 0.000 1.019 161 T CB 1.658 70.549 68.868 0.037 0.000 1.264 161 T HN 0.881 nan 8.240 nan 0.000 0.497 162 T N -0.747 113.824 114.554 0.027 0.000 3.098 162 T HA 0.221 4.571 4.350 -0.000 0.000 0.266 162 T C 1.055 175.775 174.700 0.033 0.000 1.145 162 T CA 0.372 62.490 62.100 0.030 0.000 1.092 162 T CB -0.417 68.472 68.868 0.035 0.000 0.908 162 T HN 0.876 nan 8.240 nan 0.000 0.526 163 A N 1.119 123.962 122.820 0.039 0.000 2.507 163 A HA 0.247 4.567 4.320 -0.000 0.000 0.235 163 A C 0.958 178.558 177.584 0.027 0.000 1.070 163 A CA -0.035 52.022 52.037 0.035 0.000 0.768 163 A CB 0.129 19.153 19.000 0.039 0.000 1.011 163 A HN 0.617 nan 8.150 nan 0.000 0.502 164 E N -0.723 119.482 120.200 0.009 0.000 2.572 164 E HA 0.089 4.439 4.350 -0.000 0.000 0.220 164 E C -0.278 176.311 176.600 -0.019 0.000 0.945 164 E CA 0.660 57.063 56.400 0.004 0.000 1.070 164 E CB 0.756 30.462 29.700 0.010 0.000 1.090 164 E HN 0.827 nan 8.360 nan 0.000 0.506 165 T N -0.886 113.636 114.554 -0.053 0.000 2.886 165 T HA 0.101 4.451 4.350 -0.000 0.000 0.292 165 T C 0.508 175.140 174.700 -0.114 0.000 1.012 165 T CA -0.904 61.144 62.100 -0.086 0.000 0.982 165 T CB 1.736 70.526 68.868 -0.130 0.000 1.018 165 T HN -0.055 nan 8.240 nan 0.000 0.451 166 D N 1.861 122.178 120.400 -0.137 0.000 2.310 166 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 166 D C 0.913 176.986 176.300 -0.379 0.000 0.965 166 D CA 0.811 54.641 54.000 -0.284 0.000 0.879 166 D CB 0.151 40.706 40.800 -0.410 0.000 0.921 166 D HN 0.699 nan 8.370 nan 0.000 0.510 167 E N 1.342 121.400 120.200 -0.237 0.000 2.072 167 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 167 E C 2.023 178.545 176.600 -0.131 0.000 0.985 167 E CA 1.052 57.360 56.400 -0.152 0.000 0.801 167 E CB -0.199 29.505 29.700 0.005 0.000 0.750 167 E HN 0.472 nan 8.360 nan 0.000 0.452 168 E N 0.452 120.514 120.200 -0.230 0.000 2.153 168 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 168 E C 2.006 178.575 176.600 -0.052 0.000 0.988 168 E CA 0.881 57.163 56.400 -0.198 0.000 0.811 168 E CB -0.133 29.418 29.700 -0.248 0.000 0.746 168 E HN 0.287 nan 8.360 nan 0.000 0.466 169 A N 1.405 124.189 122.820 -0.060 0.000 1.873 169 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 169 A C 2.125 179.735 177.584 0.043 0.000 1.186 169 A CA 1.479 53.551 52.037 0.057 0.000 0.616 169 A CB -0.312 18.802 19.000 0.190 0.000 0.823 169 A HN 0.010 nan 8.150 nan 0.000 0.442 170 R N 0.170 120.560 120.500 -0.183 0.000 2.073 170 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 170 R C 2.197 178.454 176.300 -0.071 0.000 1.134 170 R CA 1.966 57.909 56.100 -0.261 0.000 0.952 170 R CB -0.858 29.187 30.300 -0.426 0.000 0.850 170 R HN 0.399 nan 8.270 nan 0.000 0.433 171 A N 0.610 123.428 122.820 -0.003 0.000 1.858 171 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 171 A C 2.075 179.739 177.584 0.132 0.000 1.190 171 A CA 1.588 53.676 52.037 0.085 0.000 0.617 171 A CB -0.946 18.141 19.000 0.144 0.000 0.827 171 A HN 0.373 nan 8.150 nan 0.000 0.443 172 L N -0.045 121.258 121.223 0.133 0.000 1.990 172 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 172 L C 2.361 179.378 176.870 0.244 0.000 1.072 172 L CA 1.995 56.945 54.840 0.183 0.000 0.755 172 L CB -0.610 41.554 42.059 0.175 0.000 0.889 172 L HN 0.426 nan 8.230 nan 0.000 0.432 173 L N -0.767 120.589 121.223 0.222 0.000 2.046 173 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 173 L C 2.589 179.795 176.870 0.560 0.000 1.077 173 L CA 1.617 56.633 54.840 0.293 0.000 0.747 173 L CB -0.720 41.375 42.059 0.060 0.000 0.896 173 L HN 0.387 nan 8.230 nan 0.000 0.432 174 E N 0.200 120.681 120.200 0.468 0.000 2.118 174 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 174 E C 2.312 179.094 176.600 0.304 0.000 0.992 174 E CA 1.096 57.753 56.400 0.429 0.000 0.804 174 E CB -0.145 29.731 29.700 0.294 0.000 0.741 174 E HN 0.497 nan 8.360 nan 0.000 0.458 175 L N 0.529 121.905 121.223 0.255 0.000 2.201 175 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 175 L C 2.231 179.239 176.870 0.231 0.000 1.105 175 L CA 0.578 55.539 54.840 0.200 0.000 0.775 175 L CB -0.227 41.930 42.059 0.163 0.000 0.913 175 L HN 0.143 nan 8.230 nan 0.000 0.440 176 L N -0.232 121.193 121.223 0.335 0.000 2.551 176 L HA 0.046 4.386 4.340 -0.000 0.000 0.228 176 L C 1.392 178.377 176.870 0.193 0.000 1.153 176 L CA 0.705 55.760 54.840 0.360 0.000 0.851 176 L CB -0.456 41.948 42.059 0.575 0.000 0.959 176 L HN 0.516 nan 8.230 nan 0.000 0.451 177 G N -0.824 108.081 108.800 0.174 0.000 2.138 177 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.193 177 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.193 177 G C -0.018 174.825 174.900 -0.095 0.000 0.998 177 G CA -0.726 44.382 45.100 0.014 0.000 0.668 177 G HN 0.125 nan 8.290 nan 0.000 0.516 178 F N 2.249 122.206 119.950 0.012 0.000 2.471 178 F HA 0.394 4.921 4.527 -0.000 0.000 0.365 178 F C -1.214 174.491 175.800 -0.157 0.000 1.095 178 F CA -1.881 56.014 58.000 -0.175 0.000 1.174 178 F CB 1.120 39.907 39.000 -0.355 0.000 1.105 178 F HN -0.085 nan 8.300 nan 0.000 0.535 179 P HA 0.068 nan 4.420 nan 0.000 0.252 179 P C -0.687 176.658 177.300 0.075 0.000 1.727 179 P CA 0.005 63.164 63.100 0.099 0.000 1.134 179 P CB -0.398 31.405 31.700 0.171 0.000 1.876 180 F N 1.752 121.808 119.950 0.176 0.000 2.456 180 F HA 0.195 4.722 4.527 -0.000 0.000 0.358 180 F C 1.844 177.693 175.800 0.083 0.000 1.095 180 F CA -0.383 57.699 58.000 0.136 0.000 1.216 180 F CB 0.739 39.822 39.000 0.138 0.000 1.125 180 F HN 0.108 nan 8.300 nan 0.000 0.549 181 R N 5.272 125.897 120.500 0.208 0.000 2.488 181 R HA 0.039 4.379 4.340 -0.000 0.000 0.306 181 R C -0.125 176.252 176.300 0.127 0.000 1.271 181 R CA -0.023 56.129 56.100 0.087 0.000 1.022 181 R CB -0.167 30.134 30.300 0.001 0.000 1.054 181 R HN 0.676 nan 8.270 nan 0.000 0.500 182 K N 0.000 120.470 120.400 0.117 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.344 56.287 0.095 0.000 0.838 182 K CB 0.000 32.553 32.500 0.088 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543