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 3h3v_1_E DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.010 0.000 1.055 4 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 5 T N 0.091 114.637 114.554 -0.013 0.000 2.957 5 T HA 0.725 5.075 4.350 -0.000 0.000 0.336 5 T C -0.419 174.263 174.700 -0.029 0.000 1.462 5 T CA -0.312 61.776 62.100 -0.019 0.000 1.073 5 T CB 1.295 70.158 68.868 -0.009 0.000 1.319 5 T HN 0.957 nan 8.240 nan 0.000 0.485 6 S N 0.214 115.885 115.700 -0.047 0.000 2.690 6 S HA 0.885 5.355 4.470 -0.000 0.000 0.285 6 S C -0.486 174.076 174.600 -0.063 0.000 1.135 6 S CA -0.277 57.885 58.200 -0.063 0.000 1.020 6 S CB 1.535 64.679 63.200 -0.093 0.000 1.159 6 S HN 1.106 nan 8.310 nan 0.000 0.534 7 T N 0.739 115.248 114.554 -0.074 0.000 3.041 7 T HA 0.449 4.799 4.350 -0.000 0.000 0.321 7 T C -1.573 173.121 174.700 -0.010 0.000 1.184 7 T CA -0.516 61.561 62.100 -0.039 0.000 1.050 7 T CB 0.285 69.126 68.868 -0.045 0.000 1.159 7 T HN 0.371 nan 8.240 nan 0.000 0.469 8 F N 4.868 124.802 119.950 -0.026 0.000 2.574 8 F HA 0.338 4.865 4.527 0.000 0.000 0.332 8 F C 1.175 176.951 175.800 -0.039 0.000 1.289 8 F CA 0.739 58.726 58.000 -0.022 0.000 1.029 8 F CB -0.050 38.947 39.000 -0.005 0.000 1.346 8 F HN 0.515 nan 8.300 nan 0.000 0.647 9 Q N 2.806 122.690 119.800 0.140 0.000 4.206 9 Q HA -0.046 4.294 4.340 -0.000 0.000 0.121 9 Q C -0.765 175.248 176.000 0.021 0.000 0.844 9 Q CA 0.050 55.890 55.803 0.061 0.000 0.903 9 Q CB 0.352 29.094 28.738 0.007 0.000 1.510 9 Q HN 0.350 nan 8.270 nan 0.000 0.505 10 T N 2.350 116.923 114.554 0.032 0.000 3.416 10 T HA 0.111 4.461 4.350 -0.000 0.000 0.247 10 T C 0.251 174.951 174.700 -0.000 0.000 0.973 10 T CA 0.131 62.235 62.100 0.006 0.000 1.166 10 T CB -0.279 68.596 68.868 0.012 0.000 1.040 10 T HN 0.040 nan 8.240 nan 0.000 0.746 11 R N 3.520 124.014 120.500 -0.010 0.000 2.389 11 R HA 0.136 4.476 4.340 -0.000 0.000 0.295 11 R C 0.345 176.638 176.300 -0.012 0.000 1.075 11 R CA -0.617 55.476 56.100 -0.012 0.000 1.005 11 R CB 0.439 30.728 30.300 -0.019 0.000 0.987 11 R HN 0.627 nan 8.270 nan 0.000 0.452 12 R N 4.109 124.603 120.500 -0.009 0.000 2.267 12 R HA 0.298 4.638 4.340 -0.000 0.000 0.319 12 R C -0.420 175.874 176.300 -0.009 0.000 1.067 12 R CA -0.471 55.624 56.100 -0.009 0.000 0.936 12 R CB 0.943 31.239 30.300 -0.006 0.000 1.006 12 R HN 0.306 nan 8.270 nan 0.000 0.452 13 R N 3.609 124.103 120.500 -0.010 0.000 2.216 13 R HA 0.115 4.455 4.340 -0.000 0.000 0.332 13 R C -0.008 176.288 176.300 -0.008 0.000 1.056 13 R CA -0.347 55.747 56.100 -0.009 0.000 0.901 13 R CB 1.035 31.328 30.300 -0.010 0.000 1.039 13 R HN 0.586 nan 8.270 nan 0.000 0.456 14 R N 3.529 124.025 120.500 -0.007 0.000 3.863 14 R HA 0.006 4.346 4.340 -0.000 0.000 0.304 14 R C 0.601 176.898 176.300 -0.006 0.000 1.485 14 R CA -0.165 55.931 56.100 -0.006 0.000 1.355 14 R CB -0.146 30.151 30.300 -0.006 0.000 1.457 14 R HN 0.578 nan 8.270 nan 0.000 0.669 15 L N -0.261 120.958 121.223 -0.006 0.000 3.832 15 L HA -0.392 3.948 4.340 -0.000 0.000 0.359 15 L C 0.097 176.964 176.870 -0.005 0.000 2.750 15 L CA 2.251 57.088 54.840 -0.005 0.000 2.342 15 L CB -0.714 41.342 42.059 -0.005 0.000 2.206 15 L HN 0.370 nan 8.230 nan 0.000 0.725 16 K N 1.542 121.939 120.400 -0.005 0.000 2.167 16 K HA 0.022 4.342 4.320 -0.000 0.000 0.275 16 K C 0.109 176.706 176.600 -0.005 0.000 1.103 16 K CA -0.268 56.016 56.287 -0.005 0.000 0.963 16 K CB 0.059 32.556 32.500 -0.004 0.000 1.243 16 K HN 0.232 nan 8.250 nan 0.000 0.407 17 K N 5.110 125.507 120.400 -0.005 0.000 2.307 17 K HA 0.095 4.415 4.320 -0.000 0.000 0.240 17 K C -1.587 175.010 176.600 -0.005 0.000 1.214 17 K CA -0.120 56.164 56.287 -0.006 0.000 1.149 17 K CB 0.050 32.547 32.500 -0.006 0.000 1.668 17 K HN 0.417 nan 8.250 nan 0.000 0.314 18 V N 2.634 122.546 119.914 -0.005 0.000 2.697 18 V HA 0.244 4.364 4.120 -0.000 0.000 0.296 18 V C -0.818 175.273 176.094 -0.004 0.000 1.140 18 V CA -0.237 62.060 62.300 -0.004 0.000 0.921 18 V CB 1.717 33.538 31.823 -0.004 0.000 1.036 18 V HN 0.732 nan 8.190 nan 0.000 0.438 19 E N 3.529 123.726 120.200 -0.004 0.000 1.624 19 E HA 0.023 4.373 4.350 -0.000 0.000 0.181 19 E C -0.162 176.436 176.600 -0.004 0.000 0.783 19 E CA 0.627 57.025 56.400 -0.004 0.000 1.147 19 E CB -0.266 29.431 29.700 -0.005 0.000 3.415 19 E HN 0.794 nan 8.360 nan 0.000 0.588 20 E N 2.506 122.704 120.200 -0.003 0.000 1.954 20 E HA 0.014 4.364 4.350 -0.000 0.000 0.272 20 E C 0.717 177.316 176.600 -0.002 0.000 1.170 20 E CA 0.245 56.644 56.400 -0.002 0.000 1.101 20 E CB -0.140 29.559 29.700 -0.002 0.000 1.076 20 E HN 0.202 nan 8.360 nan 0.000 0.449 21 E N 1.983 122.182 120.200 -0.002 0.000 2.088 21 E HA -0.227 4.123 4.350 -0.000 0.000 0.263 21 E C 0.192 176.790 176.600 -0.002 0.000 0.841 21 E CA 1.823 58.221 56.400 -0.002 0.000 1.290 21 E CB -0.030 29.669 29.700 -0.002 0.000 0.792 21 E HN 0.695 nan 8.360 nan 0.000 0.579 22 E N -0.961 119.237 120.200 -0.003 0.000 2.389 22 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 22 E C -1.235 175.359 176.600 -0.011 0.000 1.111 22 E CA -0.590 55.807 56.400 -0.006 0.000 0.869 22 E CB -0.048 29.649 29.700 -0.005 0.000 1.259 22 E HN 0.121 nan 8.360 nan 0.000 0.434 23 N N 0.365 119.054 118.700 -0.019 0.000 2.426 23 N HA 0.677 5.417 4.740 -0.000 0.000 0.257 23 N C -1.111 174.379 175.510 -0.033 0.000 1.002 23 N CA -0.352 52.677 53.050 -0.035 0.000 0.942 23 N CB 1.645 40.101 38.487 -0.052 0.000 1.112 23 N HN 0.655 nan 8.380 nan 0.000 0.499 24 A N 0.877 123.680 122.820 -0.029 0.000 2.422 24 A HA 0.662 4.982 4.320 -0.000 0.000 0.302 24 A C 0.165 177.749 177.584 0.001 0.000 1.041 24 A CA -0.819 51.214 52.037 -0.008 0.000 0.708 24 A CB 1.162 20.166 19.000 0.005 0.000 1.257 24 A HN 0.573 nan 8.150 nan 0.000 0.414 25 A N 1.856 124.699 122.820 0.037 0.000 2.358 25 A HA 0.381 4.701 4.320 -0.000 0.000 0.232 25 A C 0.683 178.337 177.584 0.118 0.000 1.498 25 A CA 0.975 53.081 52.037 0.115 0.000 1.400 25 A CB -1.162 17.967 19.000 0.215 0.000 0.852 25 A HN 0.755 nan 8.150 nan 0.000 0.605 26 T N 0.433 115.029 114.554 0.070 0.000 3.258 26 T HA 0.321 4.671 4.350 -0.000 0.000 0.263 26 T C 0.618 175.356 174.700 0.063 0.000 0.983 26 T CA -0.360 61.778 62.100 0.064 0.000 0.907 26 T CB -0.622 68.268 68.868 0.036 0.000 1.096 26 T HN 0.545 nan 8.240 nan 0.000 0.556 27 L N 0.492 121.769 121.223 0.090 0.000 3.839 27 L HA -0.194 4.146 4.340 -0.000 0.000 0.416 27 L C 0.256 177.135 176.870 0.015 0.000 1.195 27 L CA 0.553 55.441 54.840 0.080 0.000 0.946 27 L CB -1.380 40.746 42.059 0.112 0.000 1.891 27 L HN 0.468 nan 8.230 nan 0.000 0.963 28 Q N 1.177 120.975 119.800 -0.003 0.000 2.916 28 Q HA 0.418 4.758 4.340 -0.000 0.000 0.314 28 Q C 0.043 176.027 176.000 -0.028 0.000 1.194 28 Q CA -0.076 55.720 55.803 -0.011 0.000 1.079 28 Q CB 0.640 29.375 28.738 -0.006 0.000 1.322 28 Q HN 0.471 nan 8.270 nan 0.000 0.500 29 L N 0.135 121.340 121.223 -0.030 0.000 2.371 29 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 29 L C 1.124 178.030 176.870 0.061 0.000 1.124 29 L CA -0.503 54.321 54.840 -0.027 0.000 0.816 29 L CB 0.581 42.618 42.059 -0.036 0.000 1.129 29 L HN 0.383 nan 8.230 nan 0.000 0.448 30 G N 1.459 110.317 108.800 0.097 0.000 2.178 30 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.244 30 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.244 30 G C 0.765 175.725 174.900 0.100 0.000 1.213 30 G CA -0.071 45.093 45.100 0.108 0.000 0.912 30 G HN 0.920 nan 8.290 nan 0.000 0.474 31 Q N 0.888 120.702 119.800 0.023 0.000 2.245 31 Q HA -0.334 4.006 4.340 -0.000 0.000 0.220 31 Q C 2.010 177.949 176.000 -0.102 0.000 1.050 31 Q CA 2.401 58.190 55.803 -0.025 0.000 0.956 31 Q CB -0.074 28.644 28.738 -0.034 0.000 1.066 31 Q HN 0.798 nan 8.270 nan 0.000 0.430 32 E N -1.047 119.040 120.200 -0.189 0.000 2.533 32 E HA -0.118 4.232 4.350 -0.000 0.000 0.203 32 E C -0.356 175.588 176.600 -1.093 0.000 1.101 32 E CA 0.647 56.725 56.400 -0.537 0.000 0.894 32 E CB 0.023 29.380 29.700 -0.572 0.000 0.843 32 E HN 0.318 nan 8.360 nan 0.000 0.552 33 F N -0.405 119.532 119.950 -0.023 0.000 2.605 33 F HA 0.247 4.774 4.527 -0.000 0.000 0.391 33 F C -0.079 175.708 175.800 -0.022 0.000 1.429 33 F CA -0.754 57.231 58.000 -0.025 0.000 1.138 33 F CB 0.319 39.288 39.000 -0.052 0.000 1.198 33 F HN -0.231 nan 8.300 nan 0.000 0.516 34 Q N 0.722 120.547 119.800 0.042 0.000 2.394 34 Q HA 0.253 4.593 4.340 -0.000 0.000 0.248 34 Q C 1.162 177.192 176.000 0.050 0.000 0.992 34 Q CA -0.297 55.527 55.803 0.034 0.000 0.888 34 Q CB 1.275 30.011 28.738 -0.004 0.000 1.257 34 Q HN 0.482 nan 8.270 nan 0.000 0.462 35 L N 1.104 122.355 121.223 0.046 0.000 2.642 35 L HA -0.114 4.226 4.340 -0.000 0.000 0.236 35 L C 0.272 177.168 176.870 0.043 0.000 1.169 35 L CA 1.158 56.036 54.840 0.063 0.000 0.851 35 L CB -0.365 41.730 42.059 0.060 0.000 0.968 35 L HN 0.349 nan 8.230 nan 0.000 0.453 36 K N 1.255 121.668 120.400 0.021 0.000 2.562 36 K HA 0.242 4.562 4.320 -0.000 0.000 0.206 36 K C -0.464 176.134 176.600 -0.004 0.000 1.033 36 K CA -0.207 56.085 56.287 0.008 0.000 1.029 36 K CB 0.894 33.392 32.500 -0.002 0.000 1.393 36 K HN 0.178 nan 8.250 nan 0.000 0.539 37 Q N 1.308 121.107 119.800 -0.001 0.000 2.252 37 Q HA 0.581 4.921 4.340 -0.000 0.000 0.256 37 Q C -0.500 175.490 176.000 -0.018 0.000 1.020 37 Q CA -0.976 54.817 55.803 -0.017 0.000 0.913 37 Q CB 1.425 30.150 28.738 -0.021 0.000 1.286 37 Q HN 0.262 nan 8.270 nan 0.000 0.480 38 I N 1.713 122.271 120.570 -0.020 0.000 2.377 38 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 38 I C -0.357 175.721 176.117 -0.066 0.000 0.987 38 I CA -0.850 60.419 61.300 -0.051 0.000 1.185 38 I CB 1.491 39.458 38.000 -0.055 0.000 1.341 38 I HN 0.687 nan 8.210 nan 0.000 0.455 39 N N 3.862 122.493 118.700 -0.115 0.000 2.483 39 N HA 0.019 4.759 4.740 -0.000 0.000 0.269 39 N C 1.412 176.756 175.510 -0.277 0.000 1.209 39 N CA -0.128 52.865 53.050 -0.094 0.000 0.969 39 N CB 0.650 39.106 38.487 -0.051 0.000 1.173 39 N HN 0.605 nan 8.380 nan 0.000 0.475 40 H N 1.838 120.771 119.070 -0.228 0.000 2.353 40 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 40 H C 0.347 175.414 175.328 -0.435 0.000 1.103 40 H CA 1.915 57.788 56.048 -0.293 0.000 1.293 40 H CB -0.000 29.792 29.762 0.050 0.000 1.372 40 H HN 0.710 nan 8.280 nan 0.000 0.501 41 Q N 0.427 119.802 119.800 -0.708 0.000 2.557 41 Q HA 0.059 4.399 4.340 -0.000 0.000 0.217 41 Q C 1.297 177.024 176.000 -0.457 0.000 0.978 41 Q CA 0.487 55.903 55.803 -0.645 0.000 0.950 41 Q CB 0.039 28.631 28.738 -0.244 0.000 0.991 41 Q HN 0.832 nan 8.270 nan 0.000 0.533 42 G N 0.766 109.220 108.800 -0.578 0.000 2.184 42 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 42 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 42 G C -0.117 174.625 174.900 -0.263 0.000 0.975 42 G CA 0.240 45.068 45.100 -0.453 0.000 0.642 42 G HN 0.423 nan 8.290 nan 0.000 0.536 43 E N 0.548 120.617 120.200 -0.218 0.000 2.371 43 E HA 0.420 4.770 4.350 -0.000 0.000 0.257 43 E C 0.118 176.657 176.600 -0.102 0.000 1.134 43 E CA -0.340 55.985 56.400 -0.126 0.000 0.919 43 E CB 0.679 30.327 29.700 -0.087 0.000 1.025 43 E HN 0.566 nan 8.360 nan 0.000 0.438 44 E N 1.282 121.444 120.200 -0.064 0.000 2.249 44 E HA 0.234 4.584 4.350 -0.000 0.000 0.280 44 E C -0.545 176.040 176.600 -0.025 0.000 1.016 44 E CA -0.124 56.250 56.400 -0.043 0.000 0.830 44 E CB 1.315 30.997 29.700 -0.030 0.000 1.081 44 E HN 0.320 nan 8.360 nan 0.000 0.395 45 E N 2.089 122.281 120.200 -0.013 0.000 2.321 45 E HA 0.081 4.431 4.350 -0.000 0.000 0.278 45 E C -1.282 175.329 176.600 0.019 0.000 0.902 45 E CA -0.544 55.858 56.400 0.004 0.000 0.758 45 E CB 1.752 31.455 29.700 0.005 0.000 1.213 45 E HN 0.468 nan 8.360 nan 0.000 0.426 46 E N 3.617 123.834 120.200 0.028 0.000 2.413 46 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 46 E C -0.031 176.604 176.600 0.059 0.000 1.015 46 E CA -0.497 55.930 56.400 0.045 0.000 0.916 46 E CB 0.596 30.325 29.700 0.048 0.000 0.947 46 E HN 0.371 nan 8.360 nan 0.000 0.440 47 L N 5.203 126.472 121.223 0.077 0.000 2.573 47 L HA -0.084 4.256 4.340 -0.000 0.000 0.290 47 L C -0.335 176.599 176.870 0.106 0.000 1.247 47 L CA 0.678 55.582 54.840 0.107 0.000 0.876 47 L CB 0.159 42.301 42.059 0.138 0.000 1.123 47 L HN 0.556 nan 8.230 nan 0.000 0.505 48 I N 5.989 126.628 120.570 0.115 0.000 2.316 48 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 48 I C 0.654 176.834 176.117 0.105 0.000 1.107 48 I CA -0.475 60.883 61.300 0.096 0.000 1.219 48 I CB 0.092 38.140 38.000 0.081 0.000 1.455 48 I HN 0.632 nan 8.210 nan 0.000 0.498 49 A N 7.525 130.407 122.820 0.104 0.000 2.354 49 A HA 0.501 4.821 4.320 -0.000 0.000 0.281 49 A C -0.266 177.363 177.584 0.074 0.000 1.174 49 A CA -0.275 51.830 52.037 0.113 0.000 0.828 49 A CB 0.488 19.569 19.000 0.136 0.000 1.099 49 A HN 0.699 nan 8.150 nan 0.000 0.516 50 L N 3.584 124.849 121.223 0.071 0.000 2.305 50 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 50 L C -0.530 176.370 176.870 0.050 0.000 1.013 50 L CA -0.841 54.029 54.840 0.049 0.000 0.819 50 L CB 1.387 43.475 42.059 0.049 0.000 1.227 50 L HN 0.971 nan 8.230 nan 0.000 0.417 51 N N 4.891 123.609 118.700 0.032 0.000 2.479 51 N HA 0.348 5.088 4.740 -0.000 0.000 0.285 51 N C -0.428 175.123 175.510 0.068 0.000 1.075 51 N CA -0.645 52.428 53.050 0.039 0.000 0.967 51 N CB 1.077 39.571 38.487 0.012 0.000 1.137 51 N HN 0.479 nan 8.380 nan 0.000 0.472 52 L N 1.268 122.553 121.223 0.103 0.000 2.587 52 L HA -0.265 4.075 4.340 -0.000 0.000 0.315 52 L C 1.408 178.369 176.870 0.152 0.000 1.288 52 L CA 1.466 56.392 54.840 0.144 0.000 0.849 52 L CB -0.052 42.109 42.059 0.171 0.000 1.080 52 L HN 1.167 nan 8.230 nan 0.000 0.541 53 S N -0.814 114.984 115.700 0.164 0.000 1.891 53 S HA -0.407 4.063 4.470 -0.000 0.000 0.224 53 S C 1.362 176.032 174.600 0.118 0.000 0.993 53 S CA 1.486 59.797 58.200 0.184 0.000 1.595 53 S CB -1.269 62.121 63.200 0.316 0.000 2.103 53 S HN 0.914 nan 8.310 nan 0.000 0.555 54 E N 1.981 122.218 120.200 0.062 0.000 2.274 54 E HA 0.194 4.544 4.350 -0.000 0.000 0.194 54 E C 2.102 178.718 176.600 0.027 0.000 0.996 54 E CA 0.908 57.307 56.400 -0.002 0.000 0.840 54 E CB -0.501 29.170 29.700 -0.048 0.000 0.772 54 E HN 0.898 nan 8.360 nan 0.000 0.491 55 A N 1.421 124.275 122.820 0.056 0.000 1.878 55 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 55 A C 2.178 179.800 177.584 0.063 0.000 1.192 55 A CA 0.958 53.030 52.037 0.059 0.000 0.619 55 A CB -0.431 18.613 19.000 0.073 0.000 0.837 55 A HN 0.198 nan 8.150 nan 0.000 0.446 56 R N -0.019 120.532 120.500 0.085 0.000 2.154 56 R HA -0.157 4.183 4.340 -0.000 0.000 0.248 56 R C 1.740 178.076 176.300 0.060 0.000 1.155 56 R CA 1.777 57.928 56.100 0.084 0.000 0.979 56 R CB -0.404 29.961 30.300 0.109 0.000 0.869 56 R HN 0.549 nan 8.270 nan 0.000 0.452 57 L N -0.356 120.898 121.223 0.052 0.000 2.068 57 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 57 L C 2.466 179.351 176.870 0.025 0.000 1.076 57 L CA 0.747 55.608 54.840 0.036 0.000 0.753 57 L CB -0.565 41.511 42.059 0.028 0.000 0.910 57 L HN 0.060 nan 8.230 nan 0.000 0.439 58 V N 0.601 120.530 119.914 0.024 0.000 2.255 58 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 58 V C 2.404 178.509 176.094 0.018 0.000 1.051 58 V CA 1.916 64.228 62.300 0.019 0.000 1.018 58 V CB -0.341 31.495 31.823 0.022 0.000 0.641 58 V HN 0.281 nan 8.190 nan 0.000 0.445 59 I N -0.371 120.214 120.570 0.024 0.000 2.072 59 I HA -0.272 3.898 4.170 -0.000 0.000 0.235 59 I C 2.639 178.763 176.117 0.011 0.000 1.058 59 I CA 2.049 63.359 61.300 0.018 0.000 1.320 59 I CB -0.581 37.434 38.000 0.026 0.000 1.047 59 I HN 0.289 nan 8.210 nan 0.000 0.397 60 K N 1.054 121.465 120.400 0.018 0.000 2.066 60 K HA -0.350 3.970 4.320 -0.000 0.000 0.221 60 K C 2.086 178.689 176.600 0.004 0.000 1.056 60 K CA 2.546 58.840 56.287 0.012 0.000 0.950 60 K CB -0.375 32.137 32.500 0.020 0.000 0.726 60 K HN 0.337 nan 8.250 nan 0.000 0.456 61 E N -0.289 119.916 120.200 0.008 0.000 2.013 61 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 61 E C 1.899 178.498 176.600 -0.001 0.000 1.018 61 E CA 1.515 57.917 56.400 0.005 0.000 0.834 61 E CB -0.288 29.417 29.700 0.007 0.000 0.770 61 E HN 0.476 nan 8.360 nan 0.000 0.459 62 A N 1.572 124.392 122.820 -0.000 0.000 1.940 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 62 A C 2.225 179.798 177.584 -0.019 0.000 1.176 62 A CA 1.091 53.125 52.037 -0.004 0.000 0.631 62 A CB -0.601 18.398 19.000 -0.001 0.000 0.814 62 A HN 0.426 nan 8.150 nan 0.000 0.446 63 L N -0.145 121.064 121.223 -0.024 0.000 2.131 63 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 63 L C 2.387 179.221 176.870 -0.059 0.000 1.092 63 L CA 1.621 56.432 54.840 -0.048 0.000 0.759 63 L CB -0.765 41.272 42.059 -0.036 0.000 0.903 63 L HN 0.286 nan 8.230 nan 0.000 0.435 64 V N -0.545 119.349 119.914 -0.032 0.000 2.283 64 V HA -0.198 3.922 4.120 -0.000 0.000 0.239 64 V C 2.343 178.428 176.094 -0.015 0.000 1.035 64 V CA 1.376 63.661 62.300 -0.025 0.000 1.018 64 V CB -0.437 31.381 31.823 -0.009 0.000 0.658 64 V HN 0.355 nan 8.190 nan 0.000 0.459 65 E N -0.051 120.147 120.200 -0.003 0.000 2.339 65 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 65 E C 2.318 178.931 176.600 0.021 0.000 1.015 65 E CA 1.322 57.729 56.400 0.011 0.000 0.841 65 E CB -0.067 29.640 29.700 0.011 0.000 0.754 65 E HN 0.391 nan 8.360 nan 0.000 0.508 66 R N 0.417 120.915 120.500 -0.004 0.000 2.062 66 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 66 R C 2.469 178.784 176.300 0.024 0.000 1.125 66 R CA 1.109 57.208 56.100 -0.001 0.000 0.966 66 R CB -0.188 30.051 30.300 -0.101 0.000 0.861 66 R HN 0.038 nan 8.270 nan 0.000 0.433 67 R N 0.780 121.253 120.500 -0.045 0.000 2.170 67 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 67 R C 1.954 178.322 176.300 0.112 0.000 1.145 67 R CA 1.572 57.677 56.100 0.008 0.000 0.984 67 R CB -0.077 30.210 30.300 -0.022 0.000 0.869 67 R HN 0.287 nan 8.270 nan 0.000 0.455 68 R N -0.336 120.213 120.500 0.081 0.000 2.057 68 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 68 R C 2.167 178.527 176.300 0.101 0.000 1.136 68 R CA 1.355 57.502 56.100 0.077 0.000 0.952 68 R CB -0.267 30.062 30.300 0.048 0.000 0.848 68 R HN 0.180 nan 8.270 nan 0.000 0.430 69 A N -0.134 122.757 122.820 0.119 0.000 2.235 69 A HA -0.026 4.294 4.320 -0.000 0.000 0.208 69 A C 1.190 178.869 177.584 0.158 0.000 1.172 69 A CA 0.447 52.551 52.037 0.112 0.000 0.786 69 A CB -0.258 18.801 19.000 0.100 0.000 0.804 69 A HN 0.232 nan 8.150 nan 0.000 0.479 70 F N -0.352 119.600 119.950 0.004 0.000 2.732 70 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 70 F C 1.446 177.249 175.800 0.004 0.000 1.110 70 F CA 0.656 58.658 58.000 0.004 0.000 1.355 70 F CB 0.357 39.360 39.000 0.005 0.000 1.081 70 F HN 0.117 nan 8.300 nan 0.000 0.565 71 K N -1.278 119.190 120.400 0.113 0.000 2.585 71 K HA 0.193 4.513 4.320 -0.000 0.000 0.210 71 K C 1.441 178.057 176.600 0.027 0.000 1.294 71 K CA -0.090 56.232 56.287 0.058 0.000 1.025 71 K CB 0.681 33.226 32.500 0.075 0.000 1.076 71 K HN 0.062 nan 8.250 nan 0.000 0.613 72 R N 0.941 121.456 120.500 0.026 0.000 2.307 72 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 72 R C 0.910 177.207 176.300 -0.006 0.000 1.000 72 R CA 0.967 57.075 56.100 0.013 0.000 1.023 72 R CB 0.155 30.466 30.300 0.018 0.000 0.908 72 R HN -0.002 nan 8.270 nan 0.000 0.473 73 S N -0.780 114.906 115.700 -0.023 0.000 2.661 73 S HA 0.225 4.695 4.470 -0.000 0.000 0.245 73 S C 0.727 175.295 174.600 -0.053 0.000 1.117 73 S CA -0.685 57.487 58.200 -0.047 0.000 1.091 73 S CB 0.743 63.895 63.200 -0.080 0.000 0.887 73 S HN 0.145 nan 8.310 nan 0.000 0.491 74 Q N 0.404 120.187 119.800 -0.029 0.000 2.245 74 Q HA 0.277 4.617 4.340 -0.000 0.000 0.236 74 Q C 1.177 177.169 176.000 -0.014 0.000 0.842 74 Q CA 0.059 55.848 55.803 -0.023 0.000 0.945 74 Q CB 0.354 29.087 28.738 -0.008 0.000 1.122 74 Q HN 0.496 nan 8.270 nan 0.000 0.506 75 K N 0.494 120.888 120.400 -0.010 0.000 2.262 75 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 75 K C 0.698 177.292 176.600 -0.010 0.000 1.049 75 K CA 0.653 56.936 56.287 -0.007 0.000 0.979 75 K CB 0.564 33.062 32.500 -0.003 0.000 0.773 75 K HN -0.112 nan 8.250 nan 0.000 0.474 119 R N 1.555 121.830 120.500 -0.375 0.000 3.896 119 R HA -0.316 4.024 4.340 -0.000 0.000 0.391 119 R C 1.153 177.369 176.300 -0.140 0.000 0.244 119 R CA 2.278 58.172 56.100 -0.344 0.000 1.261 119 R CB -1.278 28.791 30.300 -0.384 0.000 0.966 119 R HN 0.415 nan 8.270 nan 0.000 0.576 120 E N 0.849 120.992 120.200 -0.096 0.000 2.455 120 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 120 E C 1.492 178.064 176.600 -0.046 0.000 1.045 120 E CA 1.338 57.708 56.400 -0.050 0.000 0.872 120 E CB 0.015 29.693 29.700 -0.037 0.000 0.792 120 E HN 0.329 nan 8.360 nan 0.000 0.542 121 K N 0.159 120.520 120.400 -0.065 0.000 2.314 121 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 121 K C 1.794 178.370 176.600 -0.041 0.000 1.045 121 K CA 0.521 56.778 56.287 -0.050 0.000 0.988 121 K CB 0.217 32.682 32.500 -0.059 0.000 0.783 121 K HN 0.020 nan 8.250 nan 0.000 0.484 122 E N 0.423 120.594 120.200 -0.048 0.000 2.442 122 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 122 E C 1.625 178.219 176.600 -0.010 0.000 1.030 122 E CA -0.007 56.376 56.400 -0.029 0.000 0.869 122 E CB 0.272 29.953 29.700 -0.032 0.000 0.857 122 E HN 0.245 nan 8.360 nan 0.000 0.505 123 L N 0.700 121.918 121.223 -0.009 0.000 2.017 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 123 L C 2.551 179.424 176.870 0.004 0.000 1.073 123 L CA 1.435 56.279 54.840 0.006 0.000 0.745 123 L CB -0.335 41.727 42.059 0.006 0.000 0.894 123 L HN 0.248 nan 8.230 nan 0.000 0.432 124 E N -0.197 120.001 120.200 -0.003 0.000 2.072 124 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 124 E C 2.240 178.838 176.600 -0.003 0.000 0.985 124 E CA 1.415 57.814 56.400 -0.003 0.000 0.801 124 E CB 0.111 29.807 29.700 -0.006 0.000 0.750 124 E HN 0.457 nan 8.360 nan 0.000 0.452 125 S N -0.000 115.696 115.700 -0.006 0.000 2.474 125 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 125 S C 1.885 176.484 174.600 -0.002 0.000 0.997 125 S CA 0.530 58.726 58.200 -0.005 0.000 0.949 125 S CB -0.171 63.023 63.200 -0.009 0.000 0.766 125 S HN 0.242 nan 8.310 nan 0.000 0.517 126 I N 1.314 121.886 120.570 0.002 0.000 2.628 126 I HA -0.021 4.149 4.170 -0.000 0.000 0.255 126 I C 1.589 177.708 176.117 0.003 0.000 1.119 126 I CA 0.774 62.077 61.300 0.005 0.000 1.448 126 I CB -0.222 37.788 38.000 0.017 0.000 1.133 126 I HN 0.178 nan 8.210 nan 0.000 0.438 127 D N 0.684 121.087 120.400 0.006 0.000 2.221 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 127 D C 2.160 178.459 176.300 -0.000 0.000 0.982 127 D CA 0.967 54.970 54.000 0.005 0.000 0.857 127 D CB -0.187 40.617 40.800 0.007 0.000 0.934 127 D HN 0.139 nan 8.370 nan 0.000 0.475 128 V N 0.717 120.630 119.914 -0.002 0.000 2.232 128 V HA -0.183 3.937 4.120 -0.000 0.000 0.239 128 V C 2.399 178.486 176.094 -0.012 0.000 1.040 128 V CA 1.004 63.301 62.300 -0.004 0.000 0.996 128 V CB -0.671 31.150 31.823 -0.003 0.000 0.638 128 V HN 0.137 nan 8.190 nan 0.000 0.453 129 L N -0.407 120.807 121.223 -0.016 0.000 2.211 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 129 L C 2.015 178.858 176.870 -0.046 0.000 1.092 129 L CA 1.819 56.640 54.840 -0.030 0.000 0.767 129 L CB -0.604 41.439 42.059 -0.026 0.000 0.894 129 L HN 0.230 nan 8.230 nan 0.000 0.437 130 L N -0.728 120.476 121.223 -0.031 0.000 1.971 130 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 130 L C 1.429 178.276 176.870 -0.039 0.000 1.083 130 L CA 1.021 55.840 54.840 -0.035 0.000 0.753 130 L CB -0.544 41.506 42.059 -0.015 0.000 0.893 130 L HN 0.175 nan 8.230 nan 0.000 0.436 131 E N 0.770 120.959 120.200 -0.019 0.000 3.400 131 E HA -0.119 4.231 4.350 -0.000 0.000 0.290 131 E C 0.426 177.020 176.600 -0.011 0.000 1.464 131 E CA 0.034 56.427 56.400 -0.011 0.000 1.555 131 E CB -0.001 29.700 29.700 0.000 0.000 1.262 131 E HN 0.509 nan 8.360 nan 0.000 0.452 132 Q N -1.661 118.117 119.800 -0.036 0.000 2.439 132 Q HA -0.023 4.317 4.340 -0.000 0.000 0.193 132 Q C 1.559 177.480 176.000 -0.131 0.000 0.724 132 Q CA 0.751 56.533 55.803 -0.035 0.000 0.919 132 Q CB 0.486 29.206 28.738 -0.029 0.000 1.289 132 Q HN 0.357 nan 8.270 nan 0.000 0.440 133 T N -1.307 113.105 114.554 -0.236 0.000 3.044 133 T HA 0.242 4.592 4.350 -0.000 0.000 0.260 133 T C 0.910 175.403 174.700 -0.345 0.000 1.019 133 T CA 0.094 61.890 62.100 -0.506 0.000 0.921 133 T CB 0.447 69.022 68.868 -0.487 0.000 1.053 133 T HN -0.052 nan 8.240 nan 0.000 0.533 134 T N 0.638 115.091 114.554 -0.169 0.000 2.920 134 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 134 T C 1.578 176.250 174.700 -0.047 0.000 1.093 134 T CA -0.056 61.988 62.100 -0.094 0.000 0.944 134 T CB 0.764 69.599 68.868 -0.055 0.000 1.605 134 T HN 0.220 nan 8.240 nan 0.000 0.590 135 G N -1.767 107.022 108.800 -0.018 0.000 2.743 135 G HA2 0.411 4.371 3.960 -0.000 0.000 0.206 135 G HA3 0.411 4.371 3.960 -0.000 0.000 0.206 135 G C 1.127 176.031 174.900 0.008 0.000 1.115 135 G CA 0.592 45.696 45.100 0.005 0.000 0.782 135 G HN 1.251 nan 8.290 nan 0.000 0.524 136 G N 1.076 109.877 108.800 0.001 0.000 2.320 136 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.242 136 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.242 136 G C 1.063 175.967 174.900 0.007 0.000 1.033 136 G CA 0.836 45.939 45.100 0.005 0.000 0.620 136 G HN 0.820 nan 8.290 nan 0.000 0.517 137 N N 0.078 118.783 118.700 0.008 0.000 2.280 137 N HA 0.098 4.838 4.740 -0.000 0.000 0.192 137 N C 0.858 176.371 175.510 0.005 0.000 1.109 137 N CA 0.120 53.175 53.050 0.007 0.000 0.855 137 N CB 0.075 38.568 38.487 0.009 0.000 0.974 137 N HN 0.263 nan 8.380 nan 0.000 0.482 138 N N 2.196 120.898 118.700 0.003 0.000 2.575 138 N HA 0.009 4.749 4.740 -0.000 0.000 0.275 138 N C 0.661 176.172 175.510 0.001 0.000 1.202 138 N CA -0.076 52.974 53.050 0.001 0.000 0.945 138 N CB 0.340 38.825 38.487 -0.003 0.000 1.247 138 N HN 0.272 nan 8.380 nan 0.000 0.510 139 K N -0.705 119.697 120.400 0.003 0.000 2.374 139 K HA -0.152 4.168 4.320 -0.000 0.000 0.202 139 K C 0.850 177.453 176.600 0.005 0.000 1.044 139 K CA 1.416 57.706 56.287 0.006 0.000 0.933 139 K CB 0.074 32.578 32.500 0.006 0.000 0.745 139 K HN 0.128 nan 8.250 nan 0.000 0.474 140 D N 0.635 121.035 120.400 -0.000 0.000 2.084 140 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 140 D C 1.726 178.026 176.300 0.000 0.000 0.981 140 D CA 1.073 55.070 54.000 -0.006 0.000 0.841 140 D CB -0.376 40.415 40.800 -0.014 0.000 0.997 140 D HN 0.178 nan 8.370 nan 0.000 0.454 141 L N 1.685 122.908 121.223 0.001 0.000 2.263 141 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 141 L C 1.937 178.818 176.870 0.017 0.000 1.111 141 L CA 1.561 56.405 54.840 0.007 0.000 0.773 141 L CB -0.595 41.464 42.059 0.000 0.000 0.906 141 L HN -0.071 nan 8.230 nan 0.000 0.439 142 K N -0.969 119.441 120.400 0.017 0.000 2.007 142 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 142 K C 1.904 178.530 176.600 0.043 0.000 1.047 142 K CA 1.159 57.462 56.287 0.025 0.000 0.937 142 K CB -0.020 32.492 32.500 0.020 0.000 0.718 142 K HN 0.372 nan 8.250 nan 0.000 0.438 143 N N 0.157 118.880 118.700 0.039 0.000 2.223 143 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 143 N C 1.553 177.110 175.510 0.077 0.000 1.016 143 N CA 1.584 54.668 53.050 0.056 0.000 0.863 143 N CB -0.186 38.318 38.487 0.029 0.000 0.983 143 N HN 0.268 nan 8.380 nan 0.000 0.429 144 T N 1.193 115.775 114.554 0.047 0.000 2.821 144 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 144 T C 1.911 176.687 174.700 0.126 0.000 1.046 144 T CA 0.760 62.894 62.100 0.057 0.000 1.139 144 T CB 0.025 68.903 68.868 0.016 0.000 0.871 144 T HN 0.109 nan 8.240 nan 0.000 0.454 145 M N 1.117 120.775 119.600 0.097 0.000 2.319 145 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 145 M C 2.202 178.581 176.300 0.132 0.000 1.068 145 M CA 0.969 56.331 55.300 0.103 0.000 1.118 145 M CB -1.096 31.542 32.600 0.064 0.000 1.395 145 M HN 0.327 nan 8.290 nan 0.000 0.435 146 Q N -0.776 119.109 119.800 0.142 0.000 1.941 146 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 146 Q C 2.120 178.267 176.000 0.245 0.000 0.982 146 Q CA 1.768 57.666 55.803 0.159 0.000 0.839 146 Q CB -0.344 28.482 28.738 0.147 0.000 0.904 146 Q HN 0.477 nan 8.270 nan 0.000 0.427 147 Y N 1.092 121.482 120.300 0.150 0.000 2.014 147 Y HA -0.347 4.203 4.550 0.000 0.000 0.272 147 Y C 2.088 178.135 175.900 0.244 0.000 1.164 147 Y CA 1.990 60.219 58.100 0.215 0.000 1.114 147 Y CB -0.530 37.944 38.460 0.025 0.000 0.961 147 Y HN 0.178 nan 8.280 nan 0.000 0.489 148 L N -0.632 120.867 121.223 0.460 0.000 2.021 148 L HA -0.329 4.011 4.340 -0.000 0.000 0.215 148 L C 2.656 179.645 176.870 0.198 0.000 1.074 148 L CA 2.347 57.372 54.840 0.309 0.000 0.760 148 L CB -0.744 41.458 42.059 0.237 0.000 0.889 148 L HN 0.431 nan 8.230 nan 0.000 0.433 149 T N -0.898 113.762 114.554 0.176 0.000 2.821 149 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 149 T C 1.633 176.428 174.700 0.157 0.000 1.046 149 T CA 1.405 63.590 62.100 0.143 0.000 1.139 149 T CB -0.056 68.874 68.868 0.102 0.000 0.871 149 T HN 0.382 nan 8.240 nan 0.000 0.454 150 N N 0.569 119.357 118.700 0.146 0.000 2.083 150 N HA 0.008 4.748 4.740 -0.000 0.000 0.190 150 N C 1.257 176.729 175.510 -0.063 0.000 1.047 150 N CA 1.115 54.197 53.050 0.053 0.000 0.845 150 N CB -0.550 37.919 38.487 -0.029 0.000 1.025 150 N HN 0.389 nan 8.380 nan 0.000 0.428 151 F N 1.743 121.545 119.950 -0.247 0.000 2.802 151 F HA 0.166 4.693 4.527 -0.000 0.000 0.302 151 F C 1.167 176.850 175.800 -0.195 0.000 1.211 151 F CA -0.158 57.658 58.000 -0.306 0.000 1.431 151 F CB -0.690 37.991 39.000 -0.531 0.000 1.114 151 F HN -0.275 nan 8.300 nan 0.000 0.567 152 S N 0.508 116.255 115.700 0.080 0.000 2.563 152 S HA 0.048 4.518 4.470 -0.000 0.000 0.284 152 S C 1.508 176.099 174.600 -0.014 0.000 1.331 152 S CA -0.327 57.945 58.200 0.119 0.000 1.047 152 S CB 0.731 64.055 63.200 0.207 0.000 0.859 152 S HN 0.398 nan 8.310 nan 0.000 0.514 153 R N 0.765 121.284 120.500 0.032 0.000 2.432 153 R HA 0.285 4.625 4.340 -0.000 0.000 0.260 153 R C -0.849 174.914 176.300 -0.896 0.000 0.935 153 R CA 0.258 56.135 56.100 -0.372 0.000 1.080 153 R CB 0.157 30.276 30.300 -0.302 0.000 1.155 153 R HN 0.548 nan 8.270 nan 0.000 0.531 154 F N -2.551 117.444 119.950 0.074 0.000 3.305 154 F HA 0.462 4.989 4.527 -0.000 0.000 0.330 154 F C 0.998 176.873 175.800 0.125 0.000 1.233 154 F CA -0.907 57.147 58.000 0.090 0.000 0.962 154 F CB 0.627 39.658 39.000 0.052 0.000 1.540 154 F HN -0.355 nan 8.300 nan 0.000 0.524 155 R N -0.818 119.869 120.500 0.311 0.000 3.643 155 R HA 0.097 4.437 4.340 -0.000 0.000 0.069 155 R C -1.051 175.325 176.300 0.126 0.000 0.766 155 R CA -0.110 56.092 56.100 0.169 0.000 2.179 155 R CB 0.214 30.578 30.300 0.106 0.000 1.514 155 R HN 0.559 nan 8.270 nan 0.000 0.455 156 D N 1.516 121.994 120.400 0.130 0.000 2.345 156 D HA -0.006 4.634 4.640 -0.000 0.000 0.247 156 D C 0.125 176.455 176.300 0.051 0.000 1.108 156 D CA 0.342 54.389 54.000 0.079 0.000 0.894 156 D CB 1.942 42.786 40.800 0.072 0.000 1.203 156 D HN 0.135 nan 8.370 nan 0.000 0.430 157 Q N 1.429 121.245 119.800 0.026 0.000 2.415 157 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 157 Q C 0.680 176.675 176.000 -0.007 0.000 0.946 157 Q CA 1.052 56.857 55.803 0.003 0.000 0.951 157 Q CB 0.257 28.998 28.738 0.005 0.000 1.026 157 Q HN 0.475 nan 8.270 nan 0.000 0.510 158 E N -1.803 118.401 120.200 0.006 0.000 2.152 158 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 158 E C 1.736 178.336 176.600 -0.000 0.000 0.934 158 E CA 1.069 57.471 56.400 0.004 0.000 0.869 158 E CB 0.127 29.837 29.700 0.017 0.000 0.842 158 E HN 0.509 nan 8.360 nan 0.000 0.472 159 T N 0.187 114.760 114.554 0.032 0.000 2.622 159 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 159 T C 2.106 176.757 174.700 -0.083 0.000 1.047 159 T CA 1.386 63.525 62.100 0.065 0.000 1.159 159 T CB -0.876 68.124 68.868 0.220 0.000 0.863 159 T HN -0.041 nan 8.240 nan 0.000 0.422 160 V N 1.967 121.771 119.914 -0.184 0.000 3.026 160 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 160 V C 2.841 178.800 176.094 -0.225 0.000 1.121 160 V CA 1.390 63.452 62.300 -0.396 0.000 1.142 160 V CB -1.541 30.112 31.823 -0.283 0.000 0.730 160 V HN 0.752 nan 8.190 nan 0.000 0.503 161 G N -0.107 108.621 108.800 -0.120 0.000 2.425 161 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.213 161 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.213 161 G C 1.731 176.587 174.900 -0.072 0.000 1.201 161 G CA 0.785 45.839 45.100 -0.076 0.000 0.799 161 G HN 0.571 nan 8.290 nan 0.000 0.534 162 A N 0.114 122.900 122.820 -0.056 0.000 1.969 162 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 162 A C 2.568 180.119 177.584 -0.055 0.000 1.169 162 A CA 1.585 53.599 52.037 -0.037 0.000 0.635 162 A CB -0.556 18.439 19.000 -0.009 0.000 0.810 162 A HN 0.241 nan 8.150 nan 0.000 0.445 163 V N 0.583 120.434 119.914 -0.106 0.000 2.250 163 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 163 V C 2.427 178.455 176.094 -0.110 0.000 1.060 163 V CA 2.419 64.637 62.300 -0.137 0.000 1.030 163 V CB -0.800 30.780 31.823 -0.405 0.000 0.643 163 V HN 0.609 nan 8.190 nan 0.000 0.445 164 I N -0.346 120.148 120.570 -0.127 0.000 2.113 164 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 164 I C 2.711 178.796 176.117 -0.053 0.000 1.070 164 I CA 1.762 63.010 61.300 -0.086 0.000 1.332 164 I CB -0.660 37.290 38.000 -0.083 0.000 1.044 164 I HN 0.350 nan 8.210 nan 0.000 0.402 165 Q N 0.316 120.088 119.800 -0.045 0.000 2.248 165 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 165 Q C 2.123 178.109 176.000 -0.024 0.000 0.984 165 Q CA 1.387 57.173 55.803 -0.029 0.000 0.875 165 Q CB -0.273 28.452 28.738 -0.023 0.000 0.910 165 Q HN 0.426 nan 8.270 nan 0.000 0.433 166 L N 0.475 121.682 121.223 -0.026 0.000 1.971 166 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 166 L C 2.005 178.863 176.870 -0.020 0.000 1.083 166 L CA 1.518 56.348 54.840 -0.017 0.000 0.753 166 L CB -0.663 41.390 42.059 -0.009 0.000 0.893 166 L HN 0.157 nan 8.230 nan 0.000 0.436 167 L N -0.102 121.106 121.223 -0.025 0.000 2.043 167 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 167 L C 1.157 178.009 176.870 -0.030 0.000 1.075 167 L CA 1.017 55.840 54.840 -0.028 0.000 0.752 167 L CB -0.897 41.141 42.059 -0.034 0.000 0.891 167 L HN 0.224 nan 8.230 nan 0.000 0.432 168 K N 1.788 122.171 120.400 -0.029 0.000 2.146 168 K HA 0.017 4.337 4.320 -0.000 0.000 0.220 168 K C 0.465 177.053 176.600 -0.020 0.000 1.227 168 K CA 0.565 56.838 56.287 -0.023 0.000 1.185 168 K CB -0.452 32.035 32.500 -0.021 0.000 1.333 168 K HN 0.436 nan 8.250 nan 0.000 0.242 169 S N -1.728 113.959 115.700 -0.023 0.000 2.814 169 S HA 0.044 4.514 4.470 -0.000 0.000 0.193 169 S C 0.527 175.112 174.600 -0.025 0.000 0.786 169 S CA -0.533 57.656 58.200 -0.019 0.000 0.913 169 S CB -0.164 63.027 63.200 -0.015 0.000 1.543 169 S HN 0.240 nan 8.310 nan 0.000 0.552 170 T N -0.235 114.298 114.554 -0.035 0.000 3.125 170 T HA 0.614 4.964 4.350 -0.000 0.000 0.252 170 T C 1.516 176.178 174.700 -0.063 0.000 0.981 170 T CA 0.492 62.564 62.100 -0.048 0.000 1.069 170 T CB 0.187 69.019 68.868 -0.060 0.000 1.091 170 T HN 1.525 nan 8.240 nan 0.000 0.460 171 G N 1.611 110.365 108.800 -0.078 0.000 2.175 171 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.182 171 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.182 171 G C -0.051 174.704 174.900 -0.242 0.000 1.003 171 G CA -0.526 44.515 45.100 -0.099 0.000 0.666 171 G HN 0.485 nan 8.290 nan 0.000 0.506 172 L N 2.802 123.894 121.223 -0.218 0.000 2.477 172 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 172 L C 0.642 177.389 176.870 -0.205 0.000 1.157 172 L CA -0.790 53.876 54.840 -0.291 0.000 0.889 172 L CB 0.128 42.098 42.059 -0.148 0.000 1.158 172 L HN 0.170 nan 8.230 nan 0.000 0.473 173 H N 5.116 124.213 119.070 0.046 0.000 4.181 173 H HA -0.007 4.549 4.556 -0.000 0.000 0.216 173 H C -1.452 173.938 175.328 0.104 0.000 1.325 173 H CA -1.573 54.518 56.048 0.071 0.000 1.529 173 H CB -0.550 29.260 29.762 0.080 0.000 1.761 173 H HN 0.497 nan 8.280 nan 0.000 0.727 174 P HA -0.342 nan 4.420 nan 0.000 0.217 174 P C 1.346 178.739 177.300 0.154 0.000 0.959 174 P CA 1.795 64.972 63.100 0.128 0.000 0.942 174 P CB -0.372 31.415 31.700 0.144 0.000 0.587 175 F N -0.130 119.853 119.950 0.055 0.000 2.325 175 F HA -0.093 4.434 4.527 0.000 0.000 0.299 175 F C 1.998 177.811 175.800 0.022 0.000 1.090 175 F CA 1.484 59.502 58.000 0.031 0.000 1.392 175 F CB -0.433 38.585 39.000 0.030 0.000 1.053 175 F HN 0.016 nan 8.300 nan 0.000 0.521 176 E N -0.138 119.981 120.200 -0.135 0.000 2.008 176 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 176 E C 2.287 178.772 176.600 -0.193 0.000 0.986 176 E CA 1.645 57.911 56.400 -0.222 0.000 0.807 176 E CB -0.599 29.046 29.700 -0.091 0.000 0.766 176 E HN 0.185 nan 8.360 nan 0.000 0.450 177 V N 2.035 121.889 119.914 -0.100 0.000 2.257 177 V HA -0.398 3.722 4.120 -0.000 0.000 0.257 177 V C 2.407 178.451 176.094 -0.084 0.000 1.077 177 V CA 2.254 64.511 62.300 -0.072 0.000 1.063 177 V CB -1.167 30.636 31.823 -0.034 0.000 0.664 177 V HN 0.399 nan 8.190 nan 0.000 0.450 178 A N -1.091 121.672 122.820 -0.094 0.000 1.877 178 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 178 A C 2.207 179.715 177.584 -0.126 0.000 1.186 178 A CA 1.869 53.857 52.037 -0.082 0.000 0.620 178 A CB -0.501 18.475 19.000 -0.039 0.000 0.822 178 A HN 0.576 nan 8.150 nan 0.000 0.443 179 Q N -0.157 119.485 119.800 -0.262 0.000 2.020 179 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 179 Q C 2.210 178.137 176.000 -0.121 0.000 0.982 179 Q CA 1.417 57.074 55.803 -0.243 0.000 0.838 179 Q CB -0.633 27.860 28.738 -0.408 0.000 0.899 179 Q HN 0.723 nan 8.270 nan 0.000 0.423 180 L N -0.108 121.050 121.223 -0.109 0.000 2.189 180 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 180 L C 2.247 179.111 176.870 -0.011 0.000 1.097 180 L CA 1.171 55.979 54.840 -0.055 0.000 0.764 180 L CB -0.777 41.251 42.059 -0.051 0.000 0.900 180 L HN 0.292 nan 8.230 nan 0.000 0.436 181 G N -0.382 108.413 108.800 -0.008 0.000 2.454 181 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 181 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 181 G C 1.494 176.462 174.900 0.113 0.000 1.217 181 G CA 0.702 45.833 45.100 0.053 0.000 0.799 181 G HN 0.471 nan 8.290 nan 0.000 0.538 182 S N -0.106 115.637 115.700 0.072 0.000 2.650 182 S HA 0.387 4.857 4.470 -0.000 0.000 0.219 182 S C 0.418 175.048 174.600 0.051 0.000 0.960 182 S CA -0.101 58.154 58.200 0.091 0.000 0.925 182 S CB -0.112 63.139 63.200 0.085 0.000 0.775 182 S HN 0.142 nan 8.310 nan 0.000 0.525 183 L N 1.968 123.206 121.223 0.024 0.000 2.343 183 L HA 0.579 4.919 4.340 -0.000 0.000 0.278 183 L C -0.029 176.840 176.870 -0.002 0.000 0.996 183 L CA -0.887 53.957 54.840 0.006 0.000 0.831 183 L CB 1.591 43.643 42.059 -0.013 0.000 1.232 183 L HN 0.165 nan 8.230 nan 0.000 0.413 184 A N 3.224 126.037 122.820 -0.013 0.000 2.505 184 A HA 0.356 4.676 4.320 -0.000 0.000 0.271 184 A C -0.172 177.399 177.584 -0.022 0.000 1.112 184 A CA 0.057 52.076 52.037 -0.029 0.000 0.781 184 A CB -0.430 18.541 19.000 -0.049 0.000 1.059 184 A HN 0.751 nan 8.150 nan 0.000 0.508 185 C N 2.158 121.447 119.300 -0.019 0.000 2.707 185 C HA 0.586 5.046 4.460 -0.000 0.000 0.313 185 C C 0.770 175.750 174.990 -0.017 0.000 1.209 185 C CA -0.616 58.392 59.018 -0.016 0.000 1.635 185 C CB 1.800 29.532 27.740 -0.014 0.000 2.206 185 C HN 0.987 nan 8.230 nan 0.000 0.485 186 D N 0.438 120.829 120.400 -0.015 0.000 3.154 186 D HA 0.101 4.741 4.640 -0.000 0.000 0.278 186 D C 0.455 176.749 176.300 -0.011 0.000 1.460 186 D CA 0.869 54.861 54.000 -0.014 0.000 1.114 186 D CB -0.210 40.581 40.800 -0.015 0.000 1.151 186 D HN 0.538 nan 8.370 nan 0.000 0.376 187 T N 0.737 115.285 114.554 -0.010 0.000 2.816 187 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 187 T C 1.108 175.803 174.700 -0.008 0.000 0.993 187 T CA -0.180 61.916 62.100 -0.008 0.000 0.994 187 T CB 1.562 70.426 68.868 -0.007 0.000 1.025 187 T HN 0.092 nan 8.240 nan 0.000 0.529 188 A N 0.186 123.001 122.820 -0.007 0.000 2.168 188 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 188 A C 1.936 179.515 177.584 -0.007 0.000 1.152 188 A CA 0.934 52.966 52.037 -0.008 0.000 0.716 188 A CB -0.431 18.565 19.000 -0.007 0.000 0.794 188 A HN 0.830 nan 8.150 nan 0.000 0.465 189 D N -0.321 120.075 120.400 -0.006 0.000 2.149 189 D HA -0.124 4.516 4.640 -0.000 0.000 0.206 189 D C 1.863 178.160 176.300 -0.005 0.000 0.967 189 D CA 1.217 55.214 54.000 -0.004 0.000 0.848 189 D CB -0.118 40.680 40.800 -0.003 0.000 0.998 189 D HN 0.611 nan 8.370 nan 0.000 0.474 190 E N 0.278 120.474 120.200 -0.006 0.000 2.147 190 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 190 E C 1.786 178.381 176.600 -0.009 0.000 1.005 190 E CA 1.525 57.921 56.400 -0.007 0.000 0.810 190 E CB -0.005 29.689 29.700 -0.009 0.000 0.736 190 E HN 0.231 nan 8.360 nan 0.000 0.460 191 A N 1.200 124.012 122.820 -0.012 0.000 1.826 191 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 191 A C 1.967 179.542 177.584 -0.015 0.000 1.212 191 A CA 1.348 53.375 52.037 -0.018 0.000 0.605 191 A CB -0.394 18.594 19.000 -0.020 0.000 0.861 191 A HN 0.076 nan 8.150 nan 0.000 0.447 192 K N -0.206 120.187 120.400 -0.011 0.000 2.444 192 K HA -0.135 4.185 4.320 -0.000 0.000 0.200 192 K C 1.636 178.235 176.600 -0.000 0.000 1.045 192 K CA 1.705 57.988 56.287 -0.006 0.000 0.934 192 K CB -0.542 31.957 32.500 -0.003 0.000 0.756 192 K HN 0.549 nan 8.250 nan 0.000 0.477 193 T N 0.760 115.314 114.554 -0.001 0.000 3.044 193 T HA 0.146 4.496 4.350 -0.000 0.000 0.237 193 T C 1.751 176.454 174.700 0.005 0.000 1.001 193 T CA 0.065 62.167 62.100 0.004 0.000 1.160 193 T CB 0.187 69.057 68.868 0.003 0.000 0.889 193 T HN 0.064 nan 8.240 nan 0.000 0.442 194 L N 0.827 122.049 121.223 -0.001 0.000 2.552 194 L HA 0.299 4.639 4.340 -0.000 0.000 0.227 194 L C 0.538 177.402 176.870 -0.011 0.000 1.146 194 L CA 0.924 55.763 54.840 -0.002 0.000 0.858 194 L CB -0.116 41.939 42.059 -0.007 0.000 0.969 194 L HN 0.248 nan 8.230 nan 0.000 0.451 195 I N 0.539 121.099 120.570 -0.016 0.000 2.931 195 I HA 0.122 4.292 4.170 -0.000 0.000 0.322 195 I C -1.392 174.724 176.117 -0.001 0.000 1.446 195 I CA -0.851 60.430 61.300 -0.030 0.000 0.825 195 I CB 0.961 38.920 38.000 -0.067 0.000 2.195 195 I HN -0.130 nan 8.210 nan 0.000 0.608 196 P HA -0.254 nan 4.420 nan 0.000 0.221 196 P C 1.531 178.855 177.300 0.041 0.000 1.141 196 P CA 1.553 64.671 63.100 0.029 0.000 0.794 196 P CB 0.150 31.872 31.700 0.036 0.000 0.764 197 S N -0.673 115.060 115.700 0.056 0.000 2.402 197 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 197 S C 2.029 176.661 174.600 0.054 0.000 1.021 197 S CA 0.600 58.846 58.200 0.076 0.000 0.974 197 S CB -1.478 61.795 63.200 0.122 0.000 0.800 197 S HN 0.086 nan 8.310 nan 0.000 0.484 198 L N 1.406 122.643 121.223 0.023 0.000 1.915 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.225 198 L C 2.326 179.203 176.870 0.011 0.000 1.084 198 L CA 1.642 56.484 54.840 0.004 0.000 0.788 198 L CB -1.295 40.757 42.059 -0.013 0.000 0.892 198 L HN 0.298 nan 8.230 nan 0.000 0.434 199 N N -0.869 117.837 118.700 0.009 0.000 2.955 199 N HA -0.321 4.419 4.740 -0.000 0.000 0.206 199 N C 0.926 176.442 175.510 0.009 0.000 0.207 199 N CA 2.663 55.720 53.050 0.011 0.000 3.438 199 N CB -1.075 37.423 38.487 0.018 0.000 0.994 199 N HN 0.503 nan 8.380 nan 0.000 0.330 200 N N 0.273 118.981 118.700 0.013 0.000 2.197 200 N HA 0.122 4.862 4.740 -0.000 0.000 0.228 200 N C 0.028 175.542 175.510 0.008 0.000 1.212 200 N CA 0.002 53.058 53.050 0.011 0.000 0.883 200 N CB 0.751 39.248 38.487 0.017 0.000 1.107 200 N HN 0.388 nan 8.380 nan 0.000 0.519 201 K N 0.724 121.125 120.400 0.000 0.000 2.410 201 K HA 0.364 4.684 4.320 -0.000 0.000 0.200 201 K C -0.181 176.406 176.600 -0.022 0.000 1.023 201 K CA 0.285 56.564 56.287 -0.014 0.000 1.149 201 K CB 1.141 33.620 32.500 -0.034 0.000 0.859 201 K HN 0.092 nan 8.250 nan 0.000 0.514 202 I N 0.283 120.845 120.570 -0.014 0.000 2.639 202 I HA -0.072 4.098 4.170 -0.000 0.000 0.293 202 I C -1.267 174.845 176.117 -0.009 0.000 1.762 202 I CA -0.559 60.732 61.300 -0.014 0.000 0.993 202 I CB 1.901 39.888 38.000 -0.021 0.000 1.518 202 I HN 0.022 nan 8.210 nan 0.000 0.517 203 S N 4.184 119.879 115.700 -0.008 0.000 2.505 203 S HA 0.171 4.641 4.470 -0.000 0.000 0.276 203 S C 0.733 175.330 174.600 -0.006 0.000 1.274 203 S CA -0.483 57.714 58.200 -0.005 0.000 1.053 203 S CB 1.077 64.275 63.200 -0.004 0.000 0.919 203 S HN 0.610 nan 8.310 nan 0.000 0.490 204 D N 3.031 123.428 120.400 -0.005 0.000 2.191 204 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 204 D C 1.199 177.495 176.300 -0.006 0.000 1.007 204 D CA 1.930 55.927 54.000 -0.005 0.000 0.865 204 D CB -0.464 40.333 40.800 -0.004 0.000 0.929 204 D HN 0.709 nan 8.370 nan 0.000 0.447 205 D N 0.668 121.065 120.400 -0.005 0.000 2.116 205 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 205 D C 1.999 178.296 176.300 -0.005 0.000 0.998 205 D CA 0.872 54.870 54.000 -0.004 0.000 0.836 205 D CB -0.097 40.701 40.800 -0.004 0.000 0.951 205 D HN 0.227 nan 8.370 nan 0.000 0.449 206 E N 0.868 121.065 120.200 -0.006 0.000 2.005 206 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 206 E C 2.263 178.857 176.600 -0.009 0.000 1.010 206 E CA 0.334 56.729 56.400 -0.007 0.000 0.825 206 E CB -0.647 29.047 29.700 -0.009 0.000 0.769 206 E HN 0.188 nan 8.360 nan 0.000 0.456 207 L N 1.590 122.806 121.223 -0.011 0.000 2.351 207 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 207 L C 1.927 178.792 176.870 -0.009 0.000 1.127 207 L CA 1.846 56.679 54.840 -0.013 0.000 0.786 207 L CB -0.380 41.670 42.059 -0.015 0.000 0.914 207 L HN 0.013 nan 8.230 nan 0.000 0.443 208 E N -0.006 120.189 120.200 -0.007 0.000 2.021 208 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 208 E C 2.296 178.894 176.600 -0.004 0.000 0.980 208 E CA 1.294 57.691 56.400 -0.006 0.000 0.803 208 E CB -0.139 29.558 29.700 -0.005 0.000 0.766 208 E HN 0.449 nan 8.360 nan 0.000 0.449 209 R N 0.183 120.681 120.500 -0.004 0.000 2.112 209 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 209 R C 2.543 178.843 176.300 0.001 0.000 1.137 209 R CA 1.939 58.038 56.100 -0.002 0.000 0.944 209 R CB -0.808 29.491 30.300 -0.002 0.000 0.857 209 R HN 0.291 nan 8.270 nan 0.000 0.435 210 I N 0.840 121.409 120.570 -0.001 0.000 2.335 210 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 210 I C 2.377 178.498 176.117 0.005 0.000 1.129 210 I CA 1.171 62.472 61.300 0.001 0.000 1.402 210 I CB -0.236 37.761 38.000 -0.006 0.000 1.069 210 I HN 0.195 nan 8.210 nan 0.000 0.424 211 L N 0.286 121.510 121.223 0.001 0.000 2.217 211 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 211 L C 2.469 179.341 176.870 0.003 0.000 1.107 211 L CA 1.173 56.014 54.840 0.001 0.000 0.783 211 L CB -0.163 41.894 42.059 -0.005 0.000 0.919 211 L HN 0.191 nan 8.230 nan 0.000 0.442 212 K N -0.515 119.887 120.400 0.002 0.000 2.005 212 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 212 K C 1.841 178.446 176.600 0.009 0.000 1.044 212 K CA 0.809 57.097 56.287 0.001 0.000 0.942 212 K CB -0.120 32.380 32.500 0.000 0.000 0.727 212 K HN 0.149 nan 8.250 nan 0.000 0.439 213 E N 1.069 121.277 120.200 0.014 0.000 2.253 213 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 213 E C 1.964 178.589 176.600 0.042 0.000 1.014 213 E CA 0.976 57.390 56.400 0.024 0.000 0.823 213 E CB -0.049 29.665 29.700 0.022 0.000 0.736 213 E HN 0.282 nan 8.360 nan 0.000 0.478 214 L N 0.116 121.365 121.223 0.044 0.000 2.068 214 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 214 L C 2.195 179.084 176.870 0.031 0.000 1.076 214 L CA 0.934 55.818 54.840 0.073 0.000 0.753 214 L CB -0.638 41.462 42.059 0.068 0.000 0.910 214 L HN -0.007 nan 8.230 nan 0.000 0.439 215 S N 0.362 116.062 115.700 0.000 0.000 2.584 215 S HA -0.089 4.381 4.470 -0.000 0.000 0.240 215 S C 1.165 175.749 174.600 -0.028 0.000 0.975 215 S CA 0.655 58.837 58.200 -0.030 0.000 0.949 215 S CB -0.245 62.939 63.200 -0.027 0.000 0.761 215 S HN 0.469 nan 8.310 nan 0.000 0.536 216 N N 1.208 119.906 118.700 -0.002 0.000 2.648 216 N HA 0.304 5.044 4.740 -0.000 0.000 0.234 216 N C 1.428 176.951 175.510 0.022 0.000 1.034 216 N CA 0.170 53.224 53.050 0.006 0.000 1.205 216 N CB -0.605 37.893 38.487 0.018 0.000 1.573 216 N HN 0.065 nan 8.380 nan 0.000 0.615 217 L N 1.341 122.606 121.223 0.071 0.000 2.171 217 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 217 L C 0.795 177.741 176.870 0.128 0.000 1.084 217 L CA 1.032 55.956 54.840 0.139 0.000 0.771 217 L CB -0.763 41.426 42.059 0.217 0.000 0.890 217 L HN 0.442 nan 8.230 nan 0.000 0.437 218 E N 1.713 121.904 120.200 -0.014 0.000 2.251 218 E HA -0.074 4.276 4.350 -0.000 0.000 0.254 218 E C -0.098 176.363 176.600 -0.232 0.000 1.191 218 E CA -0.349 55.850 56.400 -0.335 0.000 1.026 218 E CB -0.164 29.360 29.700 -0.293 0.000 1.095 218 E HN 0.179 nan 8.360 nan 0.000 0.446 219 T N 3.463 117.931 114.554 -0.144 0.000 2.923 219 T HA -0.113 4.237 4.350 -0.000 0.000 0.320 219 T C 1.116 175.799 174.700 -0.028 0.000 1.074 219 T CA 0.062 62.147 62.100 -0.026 0.000 1.131 219 T CB 0.406 69.312 68.868 0.063 0.000 1.058 219 T HN 0.371 nan 8.240 nan 0.000 0.535 220 L N 1.146 122.383 121.223 0.023 0.000 2.356 220 L HA 0.221 4.561 4.340 -0.000 0.000 0.165 220 L C 0.040 177.048 176.870 0.230 0.000 0.926 220 L CA 0.201 55.075 54.840 0.056 0.000 1.088 220 L CB -0.009 42.074 42.059 0.040 0.000 1.518 220 L HN 0.600 nan 8.230 nan 0.000 0.470 221 Y N 0.000 120.259 120.300 -0.068 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 221 Y CB 0.000 38.409 38.460 -0.085 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758