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 1y1w_1_D 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 0.000 174.600 174.600 0.001 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 T N 0.532 115.086 114.554 -0.001 0.000 3.884 5 T HA 0.931 5.281 4.350 -0.000 0.000 0.284 5 T C 0.756 175.454 174.700 -0.004 0.000 0.961 5 T CA 1.204 63.304 62.100 0.001 0.000 1.071 5 T CB -1.122 67.750 68.868 0.006 0.000 1.121 5 T HN 2.469 nan 8.240 nan 0.000 0.496 6 S N 0.084 115.779 115.700 -0.008 0.000 3.305 6 S HA 0.366 4.836 4.470 -0.000 0.000 0.405 6 S C 0.733 175.322 174.600 -0.018 0.000 1.158 6 S CA 1.076 59.267 58.200 -0.014 0.000 0.897 6 S CB -0.783 62.411 63.200 -0.010 0.000 0.695 6 S HN 1.910 nan 8.310 nan 0.000 0.419 7 T N 0.473 115.008 114.554 -0.032 0.000 3.241 7 T HA 0.762 5.112 4.350 -0.000 0.000 0.387 7 T C 1.205 175.882 174.700 -0.039 0.000 1.451 7 T CA 0.373 62.448 62.100 -0.042 0.000 1.363 7 T CB -1.215 67.604 68.868 -0.081 0.000 1.074 7 T HN 2.471 nan 8.240 nan 0.000 0.598 8 F N -0.980 118.961 119.950 -0.014 0.000 3.096 8 F HA 0.098 4.625 4.527 -0.000 0.000 0.296 8 F C 0.614 176.404 175.800 -0.017 0.000 0.786 8 F CA 2.130 60.127 58.000 -0.005 0.000 0.932 8 F CB -2.276 36.727 39.000 0.006 0.000 1.318 8 F HN 1.873 nan 8.300 nan 0.000 0.388 9 Q N -1.498 118.284 119.800 -0.030 0.000 2.313 9 Q HA 0.763 5.103 4.340 -0.000 0.000 0.260 9 Q C -0.246 175.734 176.000 -0.035 0.000 0.972 9 Q CA 0.326 56.110 55.803 -0.033 0.000 0.886 9 Q CB 0.215 28.927 28.738 -0.044 0.000 1.373 9 Q HN 2.391 nan 8.270 nan 0.000 0.416 10 T N 1.093 115.631 114.554 -0.026 0.000 3.316 10 T HA 0.619 4.969 4.350 -0.000 0.000 0.341 10 T C 0.674 175.359 174.700 -0.026 0.000 1.397 10 T CA 0.278 62.363 62.100 -0.025 0.000 1.085 10 T CB -0.601 68.257 68.868 -0.018 0.000 1.160 10 T HN 1.476 nan 8.240 nan 0.000 0.694 11 R N 1.675 122.156 120.500 -0.032 0.000 2.402 11 R HA 0.583 4.923 4.340 -0.000 0.000 0.331 11 R C 0.746 177.031 176.300 -0.025 0.000 1.040 11 R CA 0.115 56.196 56.100 -0.031 0.000 0.980 11 R CB -1.399 28.877 30.300 -0.039 0.000 0.967 11 R HN 1.122 nan 8.270 nan 0.000 0.440 12 R N 1.859 122.346 120.500 -0.021 0.000 2.637 12 R HA 0.394 4.734 4.340 -0.000 0.000 0.331 12 R C 0.889 177.178 176.300 -0.017 0.000 1.166 12 R CA 0.497 56.587 56.100 -0.017 0.000 0.993 12 R CB -1.310 28.981 30.300 -0.015 0.000 1.012 12 R HN 1.372 nan 8.270 nan 0.000 0.461 13 R N 1.593 122.083 120.500 -0.017 0.000 2.351 13 R HA 0.507 4.847 4.340 -0.000 0.000 0.321 13 R C 0.849 177.141 176.300 -0.013 0.000 1.182 13 R CA 0.180 56.270 56.100 -0.016 0.000 1.011 13 R CB -0.675 29.614 30.300 -0.017 0.000 1.048 13 R HN 1.269 nan 8.270 nan 0.000 0.490 14 R N 2.290 122.783 120.500 -0.012 0.000 3.266 14 R HA 0.619 4.959 4.340 -0.000 0.000 0.224 14 R C 1.955 178.249 176.300 -0.010 0.000 1.525 14 R CA 0.891 56.985 56.100 -0.010 0.000 1.364 14 R CB -1.421 28.873 30.300 -0.010 0.000 1.276 14 R HN 2.387 nan 8.270 nan 0.000 0.660 15 L N -0.530 120.687 121.223 -0.009 0.000 3.415 15 L HA -0.312 4.028 4.340 -0.000 0.000 0.185 15 L C 1.907 178.772 176.870 -0.009 0.000 4.448 15 L CA 3.603 58.438 54.840 -0.009 0.000 0.483 15 L CB -2.356 39.699 42.059 -0.007 0.000 3.552 15 L HN 1.566 nan 8.230 nan 0.000 0.712 16 K N 1.247 121.642 120.400 -0.009 0.000 2.083 16 K HA 0.695 5.015 4.320 -0.000 0.000 0.246 16 K C 0.637 177.230 176.600 -0.010 0.000 1.160 16 K CA 0.912 57.194 56.287 -0.009 0.000 1.060 16 K CB -1.134 31.361 32.500 -0.008 0.000 1.417 16 K HN 2.441 nan 8.250 nan 0.000 0.329 17 K N 0.841 121.235 120.400 -0.011 0.000 2.127 17 K HA 0.608 4.928 4.320 -0.000 0.000 0.261 17 K C -0.063 176.530 176.600 -0.012 0.000 1.129 17 K CA 0.413 56.693 56.287 -0.013 0.000 0.993 17 K CB -0.487 32.005 32.500 -0.013 0.000 1.410 17 K HN 1.682 nan 8.250 nan 0.000 0.380 18 V N -0.793 119.114 119.914 -0.012 0.000 2.697 18 V HA 0.807 4.927 4.120 -0.000 0.000 0.296 18 V C 0.112 176.199 176.094 -0.011 0.000 1.140 18 V CA 0.459 62.753 62.300 -0.011 0.000 0.921 18 V CB 1.198 33.016 31.823 -0.009 0.000 1.036 18 V HN 1.131 nan 8.190 nan 0.000 0.438 19 E N 2.036 122.229 120.200 -0.012 0.000 1.143 19 E HA 0.382 4.732 4.350 -0.000 0.000 0.201 19 E C 0.713 177.305 176.600 -0.013 0.000 0.851 19 E CA 1.180 57.573 56.400 -0.012 0.000 0.858 19 E CB -1.270 28.422 29.700 -0.013 0.000 4.764 19 E HN 2.639 nan 8.360 nan 0.000 0.578 20 E N 1.165 121.357 120.200 -0.014 0.000 3.160 20 E HA 0.354 4.704 4.350 -0.000 0.000 0.219 20 E C 0.700 177.293 176.600 -0.012 0.000 1.126 20 E CA 1.682 58.074 56.400 -0.014 0.000 0.915 20 E CB -2.263 27.430 29.700 -0.013 0.000 0.985 20 E HN 1.737 nan 8.360 nan 0.000 0.536 21 E N 0.642 120.834 120.200 -0.013 0.000 2.665 21 E HA 0.430 4.780 4.350 -0.000 0.000 0.269 21 E C 0.734 177.327 176.600 -0.011 0.000 1.432 21 E CA 0.456 56.849 56.400 -0.012 0.000 1.176 21 E CB -0.180 29.512 29.700 -0.014 0.000 0.966 21 E HN 1.562 nan 8.360 nan 0.000 0.581 22 E N 0.731 120.924 120.200 -0.011 0.000 2.319 22 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 22 E C -0.357 176.233 176.600 -0.018 0.000 1.050 22 E CA -0.363 56.030 56.400 -0.012 0.000 0.878 22 E CB 0.481 30.175 29.700 -0.010 0.000 1.066 22 E HN 0.516 nan 8.360 nan 0.000 0.406 23 N N 0.281 118.968 118.700 -0.021 0.000 2.469 23 N HA 0.598 5.338 4.740 -0.000 0.000 0.253 23 N C -0.888 174.596 175.510 -0.043 0.000 0.970 23 N CA 0.123 53.150 53.050 -0.037 0.000 0.940 23 N CB 1.560 40.027 38.487 -0.034 0.000 1.128 23 N HN 0.800 nan 8.380 nan 0.000 0.503 24 A N 0.831 123.619 122.820 -0.053 0.000 2.583 24 A HA 0.752 5.072 4.320 -0.000 0.000 0.289 24 A C -0.674 176.886 177.584 -0.040 0.000 1.151 24 A CA -0.676 51.340 52.037 -0.035 0.000 0.695 24 A CB 0.727 19.721 19.000 -0.010 0.000 1.290 24 A HN 0.470 nan 8.150 nan 0.000 0.419 25 A N 0.346 123.174 122.820 0.013 0.000 3.033 25 A HA 0.483 4.803 4.320 -0.000 0.000 0.250 25 A C 0.522 178.142 177.584 0.060 0.000 1.633 25 A CA 0.778 52.857 52.037 0.070 0.000 1.290 25 A CB -1.305 17.774 19.000 0.131 0.000 1.048 25 A HN 0.798 nan 8.150 nan 0.000 0.648 26 T N -0.433 114.136 114.554 0.024 0.000 3.091 26 T HA 0.278 4.628 4.350 -0.000 0.000 0.277 26 T C 0.705 175.416 174.700 0.018 0.000 0.996 26 T CA -0.031 62.085 62.100 0.026 0.000 0.897 26 T CB -0.356 68.518 68.868 0.010 0.000 1.109 26 T HN 0.578 nan 8.240 nan 0.000 0.534 27 L N 0.237 121.463 121.223 0.005 0.000 4.496 27 L HA -0.194 4.146 4.340 -0.000 0.000 0.419 27 L C 0.062 176.895 176.870 -0.061 0.000 1.139 27 L CA 0.577 55.404 54.840 -0.022 0.000 0.975 27 L CB -1.625 40.453 42.059 0.031 0.000 2.099 27 L HN 0.427 nan 8.230 nan 0.000 0.818 28 Q N 1.281 121.046 119.800 -0.059 0.000 2.503 28 Q HA 0.543 4.883 4.340 -0.000 0.000 0.227 28 Q C -0.226 175.738 176.000 -0.061 0.000 1.109 28 Q CA -0.149 55.624 55.803 -0.049 0.000 0.922 28 Q CB 0.943 29.662 28.738 -0.033 0.000 1.249 28 Q HN 0.365 nan 8.270 nan 0.000 0.530 29 L N 0.513 121.706 121.223 -0.051 0.000 2.352 29 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 29 L C 1.035 177.941 176.870 0.060 0.000 1.034 29 L CA -1.045 53.785 54.840 -0.016 0.000 0.806 29 L CB 0.834 42.882 42.059 -0.019 0.000 1.244 29 L HN 0.564 nan 8.230 nan 0.000 0.447 30 G N 0.334 109.204 108.800 0.117 0.000 2.614 30 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.229 30 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.229 30 G C 0.603 175.487 174.900 -0.027 0.000 1.232 30 G CA -0.099 45.036 45.100 0.059 0.000 0.857 30 G HN 0.872 nan 8.290 nan 0.000 0.560 31 Q N 0.295 120.046 119.800 -0.081 0.000 2.173 31 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 31 Q C 2.074 177.942 176.000 -0.220 0.000 0.989 31 Q CA 1.814 57.548 55.803 -0.115 0.000 0.872 31 Q CB -0.035 28.643 28.738 -0.101 0.000 0.909 31 Q HN 0.722 nan 8.270 nan 0.000 0.420 32 E N -0.528 119.424 120.200 -0.414 0.000 2.515 32 E HA -0.084 4.266 4.350 -0.000 0.000 0.201 32 E C -0.361 175.587 176.600 -1.088 0.000 1.071 32 E CA 0.599 56.551 56.400 -0.746 0.000 0.880 32 E CB 0.108 29.231 29.700 -0.961 0.000 0.828 32 E HN 0.295 nan 8.360 nan 0.000 0.540 33 F N -0.243 119.686 119.950 -0.036 0.000 2.677 33 F HA 0.245 4.772 4.527 -0.000 0.000 0.388 33 F C 0.159 175.933 175.800 -0.043 0.000 1.400 33 F CA -0.826 57.152 58.000 -0.037 0.000 1.162 33 F CB 0.341 39.308 39.000 -0.054 0.000 1.135 33 F HN -0.237 nan 8.300 nan 0.000 0.516 34 Q N 0.372 120.193 119.800 0.035 0.000 2.443 34 Q HA 0.212 4.552 4.340 -0.000 0.000 0.232 34 Q C 0.873 176.893 176.000 0.033 0.000 1.026 34 Q CA -0.443 55.368 55.803 0.013 0.000 0.924 34 Q CB 1.267 29.993 28.738 -0.020 0.000 1.256 34 Q HN 0.373 nan 8.270 nan 0.000 0.519 35 L N 0.720 121.949 121.223 0.009 0.000 2.551 35 L HA -0.085 4.255 4.340 -0.000 0.000 0.228 35 L C 0.444 177.329 176.870 0.025 0.000 1.153 35 L CA 1.391 56.246 54.840 0.024 0.000 0.851 35 L CB -0.225 41.831 42.059 -0.005 0.000 0.959 35 L HN 0.369 nan 8.230 nan 0.000 0.451 36 K N 1.332 121.738 120.400 0.009 0.000 2.655 36 K HA 0.223 4.543 4.320 -0.000 0.000 0.213 36 K C -0.239 176.362 176.600 0.002 0.000 1.126 36 K CA -0.178 56.113 56.287 0.006 0.000 1.076 36 K CB 0.351 32.849 32.500 -0.004 0.000 1.644 36 K HN 0.281 nan 8.250 nan 0.000 0.523 37 Q N 0.592 120.399 119.800 0.012 0.000 2.169 37 Q HA 0.537 4.877 4.340 -0.000 0.000 0.234 37 Q C -0.405 175.599 176.000 0.006 0.000 0.980 37 Q CA -0.876 54.928 55.803 0.002 0.000 0.941 37 Q CB 1.250 29.994 28.738 0.011 0.000 1.199 37 Q HN 0.217 nan 8.270 nan 0.000 0.496 38 I N 1.619 122.189 120.570 0.001 0.000 2.377 38 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 38 I C -0.361 175.768 176.117 0.020 0.000 0.987 38 I CA -0.943 60.359 61.300 0.004 0.000 1.185 38 I CB 1.618 39.614 38.000 -0.006 0.000 1.341 38 I HN 0.693 nan 8.210 nan 0.000 0.455 39 N N 3.913 122.624 118.700 0.018 0.000 2.467 39 N HA 0.037 4.777 4.740 -0.000 0.000 0.262 39 N C 1.386 176.914 175.510 0.030 0.000 1.234 39 N CA -0.148 52.927 53.050 0.042 0.000 0.952 39 N CB 0.640 39.131 38.487 0.007 0.000 1.158 39 N HN 0.583 nan 8.380 nan 0.000 0.463 40 H N 1.384 120.457 119.070 0.006 0.000 2.353 40 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 40 H C 0.680 176.010 175.328 0.003 0.000 1.090 40 H CA 1.599 57.650 56.048 0.004 0.000 1.327 40 H CB -0.251 29.514 29.762 0.006 0.000 1.383 40 H HN 0.675 nan 8.280 nan 0.000 0.508 41 Q N 0.678 119.921 119.800 -0.929 0.000 2.376 41 Q HA -0.034 4.306 4.340 -0.000 0.000 0.211 41 Q C 1.131 176.994 176.000 -0.228 0.000 0.986 41 Q CA 1.056 56.510 55.803 -0.582 0.000 0.886 41 Q CB -0.020 28.430 28.738 -0.480 0.000 0.927 41 Q HN 0.884 nan 8.270 nan 0.000 0.457 42 G N 0.317 109.024 108.800 -0.155 0.000 2.144 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 42 G C -0.264 174.600 174.900 -0.060 0.000 0.988 42 G CA -0.021 45.033 45.100 -0.076 0.000 0.659 42 G HN 0.338 nan 8.290 nan 0.000 0.522 43 E N -0.032 120.127 120.200 -0.068 0.000 2.302 43 E HA 0.585 4.935 4.350 -0.000 0.000 0.255 43 E C 0.108 176.695 176.600 -0.023 0.000 1.099 43 E CA -0.742 55.632 56.400 -0.042 0.000 0.929 43 E CB 1.059 30.732 29.700 -0.045 0.000 1.203 43 E HN 0.466 nan 8.360 nan 0.000 0.459 44 E N 0.694 120.887 120.200 -0.012 0.000 2.227 44 E HA 0.363 4.713 4.350 -0.000 0.000 0.268 44 E C -0.708 175.895 176.600 0.006 0.000 0.990 44 E CA -0.411 55.988 56.400 -0.002 0.000 0.856 44 E CB 1.567 31.267 29.700 -0.001 0.000 1.159 44 E HN 0.294 nan 8.360 nan 0.000 0.401 45 E N 1.218 121.428 120.200 0.016 0.000 2.481 45 E HA 0.061 4.411 4.350 -0.000 0.000 0.301 45 E C -1.315 175.306 176.600 0.036 0.000 0.948 45 E CA -0.268 56.147 56.400 0.026 0.000 0.804 45 E CB 1.371 31.089 29.700 0.030 0.000 1.265 45 E HN 0.413 nan 8.360 nan 0.000 0.406 46 E N 2.511 122.734 120.200 0.039 0.000 2.492 46 E HA -0.079 4.271 4.350 -0.000 0.000 0.266 46 E C 0.431 177.068 176.600 0.061 0.000 1.047 46 E CA 0.042 56.473 56.400 0.050 0.000 0.968 46 E CB 0.567 30.299 29.700 0.053 0.000 0.960 46 E HN 0.331 nan 8.360 nan 0.000 0.452 47 L N 2.596 123.864 121.223 0.075 0.000 2.456 47 L HA -0.025 4.315 4.340 -0.000 0.000 0.266 47 L C 0.107 177.029 176.870 0.087 0.000 1.258 47 L CA 0.668 55.566 54.840 0.096 0.000 0.823 47 L CB 0.309 42.437 42.059 0.115 0.000 1.100 47 L HN 0.500 nan 8.230 nan 0.000 0.531 48 I N 2.693 123.319 120.570 0.093 0.000 2.460 48 I HA 0.222 4.392 4.170 -0.000 0.000 0.277 48 I C 0.271 176.427 176.117 0.066 0.000 1.057 48 I CA -0.549 60.794 61.300 0.072 0.000 1.179 48 I CB 0.518 38.558 38.000 0.067 0.000 1.329 48 I HN 0.532 nan 8.210 nan 0.000 0.478 49 A N 7.966 130.825 122.820 0.064 0.000 2.302 49 A HA 0.636 4.956 4.320 -0.000 0.000 0.295 49 A C -0.289 177.312 177.584 0.029 0.000 1.235 49 A CA -0.266 51.807 52.037 0.061 0.000 0.876 49 A CB 0.345 19.385 19.000 0.067 0.000 1.133 49 A HN 0.668 nan 8.150 nan 0.000 0.533 50 L N 3.501 124.740 121.223 0.026 0.000 2.305 50 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 50 L C -0.354 176.522 176.870 0.009 0.000 1.013 50 L CA -0.850 53.999 54.840 0.015 0.000 0.819 50 L CB 1.662 43.736 42.059 0.024 0.000 1.227 50 L HN 0.957 nan 8.230 nan 0.000 0.417 51 N N 3.689 122.388 118.700 -0.002 0.000 2.509 51 N HA 0.459 5.199 4.740 -0.000 0.000 0.287 51 N C -0.130 175.408 175.510 0.047 0.000 1.121 51 N CA -0.720 52.334 53.050 0.007 0.000 0.977 51 N CB 0.945 39.428 38.487 -0.007 0.000 1.167 51 N HN 0.368 nan 8.380 nan 0.000 0.476 52 L N 0.456 121.725 121.223 0.077 0.000 2.347 52 L HA -0.142 4.198 4.340 -0.000 0.000 0.249 52 L C 1.247 178.188 176.870 0.118 0.000 1.260 52 L CA 0.876 55.777 54.840 0.102 0.000 0.815 52 L CB -0.174 41.943 42.059 0.096 0.000 1.096 52 L HN 1.077 nan 8.230 nan 0.000 0.604 53 S N -2.307 113.469 115.700 0.125 0.000 3.077 53 S HA -0.351 4.119 4.470 -0.000 0.000 0.307 53 S C 0.844 175.527 174.600 0.137 0.000 1.291 53 S CA 1.766 60.066 58.200 0.167 0.000 1.069 53 S CB -1.505 61.863 63.200 0.281 0.000 1.218 53 S HN 0.965 nan 8.310 nan 0.000 0.699 54 E N -0.163 120.082 120.200 0.075 0.000 2.441 54 E HA 0.517 4.867 4.350 -0.000 0.000 0.212 54 E C 1.788 178.405 176.600 0.028 0.000 0.840 54 E CA 0.314 56.726 56.400 0.020 0.000 1.143 54 E CB -0.227 29.457 29.700 -0.026 0.000 1.153 54 E HN 0.621 nan 8.360 nan 0.000 0.539 55 A N 1.506 124.354 122.820 0.047 0.000 1.911 55 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 55 A C 2.172 179.786 177.584 0.050 0.000 1.189 55 A CA 0.850 52.914 52.037 0.045 0.000 0.639 55 A CB -0.388 18.646 19.000 0.057 0.000 0.839 55 A HN 0.163 nan 8.150 nan 0.000 0.449 56 R N -0.055 120.485 120.500 0.066 0.000 2.133 56 R HA -0.151 4.189 4.340 -0.000 0.000 0.247 56 R C 1.683 178.011 176.300 0.047 0.000 1.151 56 R CA 1.818 57.956 56.100 0.064 0.000 0.971 56 R CB -0.394 29.953 30.300 0.078 0.000 0.866 56 R HN 0.548 nan 8.270 nan 0.000 0.447 57 L N -0.344 120.905 121.223 0.044 0.000 2.240 57 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 57 L C 2.235 179.117 176.870 0.020 0.000 1.106 57 L CA 0.406 55.264 54.840 0.031 0.000 0.793 57 L CB -0.076 42.001 42.059 0.029 0.000 0.927 57 L HN 0.059 nan 8.230 nan 0.000 0.446 58 V N -0.175 119.751 119.914 0.020 0.000 2.488 58 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 58 V C 2.293 178.393 176.094 0.010 0.000 1.046 58 V CA 1.272 63.580 62.300 0.013 0.000 1.053 58 V CB -0.059 31.773 31.823 0.014 0.000 0.679 58 V HN 0.272 nan 8.190 nan 0.000 0.458 59 I N 0.369 120.948 120.570 0.015 0.000 2.142 59 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 59 I C 2.632 178.749 176.117 0.001 0.000 1.078 59 I CA 1.986 63.291 61.300 0.009 0.000 1.343 59 I CB -0.346 37.664 38.000 0.017 0.000 1.046 59 I HN 0.316 nan 8.210 nan 0.000 0.405 60 K N 1.295 121.700 120.400 0.007 0.000 2.001 60 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 60 K C 2.009 178.605 176.600 -0.005 0.000 1.050 60 K CA 1.992 58.279 56.287 0.001 0.000 0.934 60 K CB -0.277 32.228 32.500 0.009 0.000 0.718 60 K HN 0.234 nan 8.250 nan 0.000 0.443 61 E N -0.290 119.909 120.200 -0.000 0.000 2.108 61 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 61 E C 1.884 178.478 176.600 -0.010 0.000 1.022 61 E CA 1.725 58.124 56.400 -0.002 0.000 0.823 61 E CB -0.194 29.508 29.700 0.002 0.000 0.744 61 E HN 0.546 nan 8.360 nan 0.000 0.456 62 A N 0.857 123.669 122.820 -0.014 0.000 1.855 62 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 62 A C 2.132 179.689 177.584 -0.045 0.000 1.195 62 A CA 0.541 52.563 52.037 -0.024 0.000 0.610 62 A CB -0.557 18.430 19.000 -0.022 0.000 0.837 62 A HN 0.240 nan 8.150 nan 0.000 0.444 63 L N 0.119 121.312 121.223 -0.049 0.000 2.197 63 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 63 L C 2.462 179.286 176.870 -0.077 0.000 1.095 63 L CA 1.627 56.423 54.840 -0.074 0.000 0.764 63 L CB -0.816 41.211 42.059 -0.053 0.000 0.897 63 L HN 0.285 nan 8.230 nan 0.000 0.436 64 V N -0.678 119.208 119.914 -0.046 0.000 2.283 64 V HA -0.196 3.924 4.120 -0.000 0.000 0.239 64 V C 2.183 178.259 176.094 -0.029 0.000 1.035 64 V CA 1.167 63.447 62.300 -0.033 0.000 1.018 64 V CB -0.357 31.457 31.823 -0.016 0.000 0.658 64 V HN 0.337 nan 8.190 nan 0.000 0.459 65 E N -0.404 119.784 120.200 -0.020 0.000 2.448 65 E HA -0.252 4.098 4.350 -0.000 0.000 0.203 65 E C 2.218 178.812 176.600 -0.011 0.000 1.046 65 E CA 0.732 57.128 56.400 -0.007 0.000 0.871 65 E CB -0.044 29.655 29.700 -0.002 0.000 0.790 65 E HN 0.369 nan 8.360 nan 0.000 0.545 66 R N 0.625 121.092 120.500 -0.055 0.000 2.052 66 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 66 R C 2.381 178.630 176.300 -0.085 0.000 1.149 66 R CA 0.842 56.876 56.100 -0.109 0.000 0.962 66 R CB -0.101 30.054 30.300 -0.242 0.000 0.856 66 R HN -0.033 nan 8.270 nan 0.000 0.433 67 R N 0.681 121.118 120.500 -0.105 0.000 2.153 67 R HA -0.229 4.111 4.340 -0.000 0.000 0.252 67 R C 2.122 178.477 176.300 0.092 0.000 1.158 67 R CA 2.014 58.107 56.100 -0.012 0.000 0.975 67 R CB -0.159 30.133 30.300 -0.013 0.000 0.871 67 R HN 0.277 nan 8.270 nan 0.000 0.450 68 R N -0.277 120.259 120.500 0.060 0.000 2.082 68 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 68 R C 2.221 178.583 176.300 0.104 0.000 1.140 68 R CA 1.469 57.610 56.100 0.069 0.000 0.920 68 R CB -0.487 29.838 30.300 0.042 0.000 0.828 68 R HN 0.250 nan 8.270 nan 0.000 0.430 69 A N -0.000 122.886 122.820 0.110 0.000 2.259 69 A HA -0.108 4.212 4.320 -0.000 0.000 0.212 69 A C 1.243 178.957 177.584 0.216 0.000 1.178 69 A CA 0.797 52.910 52.037 0.126 0.000 0.734 69 A CB -0.421 18.643 19.000 0.107 0.000 0.774 69 A HN 0.280 nan 8.150 nan 0.000 0.481 70 F N -0.714 119.237 119.950 0.002 0.000 2.727 70 F HA 0.280 4.807 4.527 -0.000 0.000 0.302 70 F C 1.556 177.357 175.800 0.002 0.000 1.097 70 F CA 0.480 58.481 58.000 0.002 0.000 1.330 70 F CB 0.369 39.371 39.000 0.003 0.000 1.084 70 F HN 0.136 nan 8.300 nan 0.000 0.578 71 K N -1.203 119.270 120.400 0.123 0.000 2.481 71 K HA 0.200 4.520 4.320 -0.000 0.000 0.210 71 K C 1.573 178.190 176.600 0.027 0.000 1.161 71 K CA -0.094 56.226 56.287 0.055 0.000 1.023 71 K CB 0.686 33.226 32.500 0.067 0.000 0.971 71 K HN 0.028 nan 8.250 nan 0.000 0.577 72 R N 0.648 121.168 120.500 0.033 0.000 2.316 72 R HA -0.011 4.329 4.340 -0.000 0.000 0.202 72 R C 1.613 177.913 176.300 -0.001 0.000 1.029 72 R CA 1.376 57.487 56.100 0.019 0.000 1.018 72 R CB 0.141 30.457 30.300 0.027 0.000 0.888 72 R HN 0.071 nan 8.270 nan 0.000 0.471 73 S N -1.470 114.218 115.700 -0.019 0.000 2.666 73 S HA 0.102 4.572 4.470 -0.000 0.000 0.239 73 S C 1.371 175.939 174.600 -0.055 0.000 1.031 73 S CA -0.527 57.647 58.200 -0.043 0.000 1.015 73 S CB 0.568 63.727 63.200 -0.070 0.000 0.981 73 S HN 0.133 nan 8.310 nan 0.000 0.547 74 Q N 1.015 120.788 119.800 -0.045 0.000 2.451 74 Q HA 0.214 4.554 4.340 -0.000 0.000 0.206 74 Q C 1.264 177.249 176.000 -0.024 0.000 0.947 74 Q CA 0.362 56.140 55.803 -0.043 0.000 0.937 74 Q CB 0.029 28.748 28.738 -0.031 0.000 1.025 74 Q HN 0.590 nan 8.270 nan 0.000 0.511 75 K N 0.342 120.732 120.400 -0.017 0.000 2.228 75 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 75 K C 0.930 177.522 176.600 -0.014 0.000 1.051 75 K CA 0.721 57.001 56.287 -0.011 0.000 0.960 75 K CB 0.362 32.859 32.500 -0.005 0.000 0.743 75 K HN -0.075 nan 8.250 nan 0.000 0.458 119 R N 1.613 121.870 120.500 -0.405 0.000 3.667 119 R HA -0.360 3.980 4.340 -0.000 0.000 0.512 119 R C 1.372 177.592 176.300 -0.133 0.000 0.242 119 R CA 2.701 58.618 56.100 -0.305 0.000 1.587 119 R CB -1.000 29.137 30.300 -0.273 0.000 0.889 119 R HN 0.551 nan 8.270 nan 0.000 0.605 120 E N 0.269 120.418 120.200 -0.086 0.000 2.284 120 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 120 E C 1.722 178.295 176.600 -0.045 0.000 1.008 120 E CA 1.659 58.031 56.400 -0.046 0.000 0.829 120 E CB -0.044 29.637 29.700 -0.032 0.000 0.744 120 E HN 0.335 nan 8.360 nan 0.000 0.491 121 K N 0.036 120.398 120.400 -0.064 0.000 2.217 121 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 121 K C 1.830 178.404 176.600 -0.043 0.000 1.051 121 K CA 0.637 56.894 56.287 -0.050 0.000 0.952 121 K CB 0.083 32.548 32.500 -0.058 0.000 0.736 121 K HN 0.107 nan 8.250 nan 0.000 0.453 122 E N 0.694 120.863 120.200 -0.052 0.000 2.371 122 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 122 E C 1.795 178.386 176.600 -0.015 0.000 1.012 122 E CA 0.062 56.441 56.400 -0.035 0.000 0.860 122 E CB 0.220 29.895 29.700 -0.043 0.000 0.811 122 E HN 0.212 nan 8.360 nan 0.000 0.502 123 L N 0.561 121.776 121.223 -0.012 0.000 2.083 123 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 123 L C 2.428 179.300 176.870 0.003 0.000 1.083 123 L CA 1.268 56.110 54.840 0.004 0.000 0.752 123 L CB -0.310 41.754 42.059 0.007 0.000 0.899 123 L HN 0.178 nan 8.230 nan 0.000 0.433 124 E N 0.050 120.248 120.200 -0.003 0.000 2.033 124 E HA -0.159 4.191 4.350 -0.000 0.000 0.189 124 E C 2.274 178.872 176.600 -0.003 0.000 0.979 124 E CA 1.257 57.656 56.400 -0.002 0.000 0.802 124 E CB 0.098 29.795 29.700 -0.005 0.000 0.763 124 E HN 0.453 nan 8.360 nan 0.000 0.449 125 S N 0.286 115.981 115.700 -0.007 0.000 2.462 125 S HA -0.144 4.326 4.470 -0.000 0.000 0.243 125 S C 1.820 176.417 174.600 -0.004 0.000 1.003 125 S CA 0.817 59.013 58.200 -0.007 0.000 0.970 125 S CB -0.222 62.971 63.200 -0.012 0.000 0.762 125 S HN 0.231 nan 8.310 nan 0.000 0.510 126 I N 0.747 121.316 120.570 -0.001 0.000 3.039 126 I HA 0.017 4.187 4.170 -0.000 0.000 0.270 126 I C 1.783 177.902 176.117 0.003 0.000 1.150 126 I CA 0.545 61.846 61.300 0.002 0.000 1.448 126 I CB -0.105 37.900 38.000 0.009 0.000 1.197 126 I HN 0.123 nan 8.210 nan 0.000 0.450 127 D N 0.761 121.164 120.400 0.006 0.000 2.172 127 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 127 D C 2.194 178.496 176.300 0.004 0.000 0.999 127 D CA 1.141 55.145 54.000 0.007 0.000 0.856 127 D CB -0.147 40.659 40.800 0.009 0.000 0.934 127 D HN 0.097 nan 8.370 nan 0.000 0.453 128 V N 0.499 120.414 119.914 0.002 0.000 2.229 128 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 128 V C 2.433 178.525 176.094 -0.003 0.000 1.042 128 V CA 1.135 63.436 62.300 0.002 0.000 1.000 128 V CB -0.511 31.313 31.823 0.002 0.000 0.637 128 V HN 0.173 nan 8.190 nan 0.000 0.446 129 L N -0.370 120.848 121.223 -0.008 0.000 2.151 129 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 129 L C 2.064 178.915 176.870 -0.031 0.000 1.084 129 L CA 1.943 56.771 54.840 -0.020 0.000 0.764 129 L CB -0.621 41.426 42.059 -0.021 0.000 0.891 129 L HN 0.229 nan 8.230 nan 0.000 0.435 130 L N -0.961 120.250 121.223 -0.020 0.000 1.993 130 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 130 L C 2.159 179.019 176.870 -0.017 0.000 1.074 130 L CA 1.333 56.160 54.840 -0.023 0.000 0.746 130 L CB -0.725 41.329 42.059 -0.009 0.000 0.896 130 L HN 0.204 nan 8.230 nan 0.000 0.435 131 E N -0.070 120.128 120.200 -0.002 0.000 2.516 131 E HA -0.223 4.127 4.350 -0.000 0.000 0.206 131 E C 1.651 178.260 176.600 0.016 0.000 1.107 131 E CA 0.481 56.886 56.400 0.009 0.000 0.903 131 E CB 0.039 29.745 29.700 0.011 0.000 0.838 131 E HN 0.568 nan 8.360 nan 0.000 0.574 132 Q N -1.314 118.488 119.800 0.004 0.000 2.580 132 Q HA 0.013 4.353 4.340 -0.000 0.000 0.239 132 Q C 1.873 177.865 176.000 -0.012 0.000 0.873 132 Q CA 1.273 57.087 55.803 0.018 0.000 0.951 132 Q CB 0.668 29.412 28.738 0.010 0.000 1.172 132 Q HN 0.301 nan 8.270 nan 0.000 0.616 133 T N -1.855 112.633 114.554 -0.110 0.000 3.044 133 T HA 0.232 4.582 4.350 -0.000 0.000 0.260 133 T C 0.724 175.298 174.700 -0.211 0.000 1.019 133 T CA -0.179 61.745 62.100 -0.294 0.000 0.921 133 T CB 0.468 69.102 68.868 -0.390 0.000 1.053 133 T HN -0.134 nan 8.240 nan 0.000 0.533 134 T N 0.873 115.372 114.554 -0.092 0.000 2.897 134 T HA 0.557 4.907 4.350 -0.000 0.000 0.278 134 T C 1.533 176.226 174.700 -0.012 0.000 0.981 134 T CA -0.134 61.935 62.100 -0.052 0.000 0.973 134 T CB 1.193 70.042 68.868 -0.031 0.000 1.092 134 T HN 0.230 nan 8.240 nan 0.000 0.543 135 G N -0.735 108.063 108.800 -0.002 0.000 2.848 135 G HA2 0.308 4.268 3.960 -0.000 0.000 0.208 135 G HA3 0.308 4.268 3.960 -0.000 0.000 0.208 135 G C 1.292 176.202 174.900 0.017 0.000 1.152 135 G CA 0.434 45.543 45.100 0.015 0.000 0.789 135 G HN 1.241 nan 8.290 nan 0.000 0.531 136 G N 0.917 109.724 108.800 0.011 0.000 2.238 136 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.270 136 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.270 136 G C 0.876 175.783 174.900 0.011 0.000 0.977 136 G CA 0.928 46.035 45.100 0.013 0.000 0.639 136 G HN 0.879 nan 8.290 nan 0.000 0.544 137 N N -0.810 117.896 118.700 0.010 0.000 2.241 137 N HA 0.105 4.845 4.740 -0.000 0.000 0.238 137 N C 0.281 175.795 175.510 0.006 0.000 1.244 137 N CA -0.363 52.692 53.050 0.009 0.000 0.880 137 N CB 0.259 38.752 38.487 0.010 0.000 1.179 137 N HN 0.167 nan 8.380 nan 0.000 0.513 138 N N 2.437 121.139 118.700 0.004 0.000 2.758 138 N HA 0.016 4.756 4.740 -0.000 0.000 0.293 138 N C 0.871 176.382 175.510 0.002 0.000 1.273 138 N CA -0.036 53.015 53.050 0.001 0.000 1.022 138 N CB 0.469 38.955 38.487 -0.001 0.000 1.334 138 N HN 0.305 nan 8.380 nan 0.000 0.519 139 K N -0.815 119.586 120.400 0.003 0.000 2.293 139 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 139 K C 0.908 177.508 176.600 0.001 0.000 1.045 139 K CA 1.459 57.748 56.287 0.004 0.000 0.933 139 K CB 0.115 32.617 32.500 0.003 0.000 0.736 139 K HN 0.085 nan 8.250 nan 0.000 0.463 140 D N 0.512 120.909 120.400 -0.004 0.000 2.091 140 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 140 D C 1.809 178.106 176.300 -0.006 0.000 0.980 140 D CA 0.995 54.988 54.000 -0.012 0.000 0.831 140 D CB -0.337 40.453 40.800 -0.016 0.000 0.987 140 D HN 0.135 nan 8.370 nan 0.000 0.460 141 L N 1.782 123.004 121.223 -0.001 0.000 1.990 141 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 141 L C 2.074 178.954 176.870 0.017 0.000 1.072 141 L CA 1.789 56.633 54.840 0.006 0.000 0.755 141 L CB -0.618 41.441 42.059 0.001 0.000 0.889 141 L HN -0.084 nan 8.230 nan 0.000 0.432 142 K N -0.503 119.906 120.400 0.015 0.000 2.001 142 K HA -0.243 4.077 4.320 -0.000 0.000 0.223 142 K C 1.780 178.403 176.600 0.039 0.000 1.055 142 K CA 1.934 58.236 56.287 0.024 0.000 0.965 142 K CB -0.515 31.998 32.500 0.020 0.000 0.730 142 K HN 0.389 nan 8.250 nan 0.000 0.449 143 N N 0.234 118.953 118.700 0.032 0.000 2.417 143 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 143 N C 1.439 176.985 175.510 0.059 0.000 1.027 143 N CA 1.299 54.374 53.050 0.042 0.000 0.891 143 N CB -0.222 38.273 38.487 0.013 0.000 0.956 143 N HN 0.284 nan 8.380 nan 0.000 0.442 144 T N 0.381 114.963 114.554 0.047 0.000 3.035 144 T HA 0.138 4.488 4.350 -0.000 0.000 0.259 144 T C 1.842 176.618 174.700 0.126 0.000 1.078 144 T CA 0.266 62.407 62.100 0.068 0.000 1.132 144 T CB 0.201 69.086 68.868 0.029 0.000 0.900 144 T HN 0.056 nan 8.240 nan 0.000 0.480 145 M N 1.367 121.022 119.600 0.092 0.000 2.236 145 M HA 0.115 4.595 4.480 -0.000 0.000 0.266 145 M C 2.176 178.543 176.300 0.112 0.000 1.070 145 M CA 1.125 56.478 55.300 0.089 0.000 1.137 145 M CB -1.099 31.534 32.600 0.054 0.000 1.378 145 M HN 0.292 nan 8.290 nan 0.000 0.426 146 Q N -0.818 119.056 119.800 0.122 0.000 1.917 146 Q HA -0.230 4.110 4.340 -0.000 0.000 0.205 146 Q C 2.104 178.227 176.000 0.205 0.000 0.988 146 Q CA 2.055 57.943 55.803 0.141 0.000 0.851 146 Q CB -0.813 28.008 28.738 0.139 0.000 0.916 146 Q HN 0.464 nan 8.270 nan 0.000 0.424 147 Y N 1.548 121.907 120.300 0.098 0.000 1.997 147 Y HA -0.337 4.213 4.550 0.000 0.000 0.265 147 Y C 2.069 178.050 175.900 0.136 0.000 1.193 147 Y CA 1.903 60.044 58.100 0.069 0.000 1.106 147 Y CB -0.556 37.841 38.460 -0.105 0.000 0.940 147 Y HN 0.102 nan 8.280 nan 0.000 0.494 148 L N -0.987 120.371 121.223 0.226 0.000 2.187 148 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 148 L C 2.293 179.209 176.870 0.077 0.000 1.100 148 L CA 2.156 57.073 54.840 0.127 0.000 0.765 148 L CB -0.450 41.709 42.059 0.166 0.000 0.904 148 L HN 0.393 nan 8.230 nan 0.000 0.437 149 T N -1.729 112.883 114.554 0.097 0.000 3.044 149 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 149 T C 1.527 176.287 174.700 0.100 0.000 1.081 149 T CA 0.149 62.301 62.100 0.086 0.000 1.040 149 T CB 0.090 68.998 68.868 0.065 0.000 0.962 149 T HN 0.273 nan 8.240 nan 0.000 0.506 150 N N 0.132 118.907 118.700 0.126 0.000 2.368 150 N HA 0.124 4.864 4.740 -0.000 0.000 0.178 150 N C 0.682 176.162 175.510 -0.051 0.000 1.021 150 N CA 0.778 53.875 53.050 0.078 0.000 0.875 150 N CB 0.001 38.549 38.487 0.103 0.000 1.020 150 N HN 0.343 nan 8.380 nan 0.000 0.433 151 F N 1.718 121.538 119.950 -0.217 0.000 2.797 151 F HA 0.185 4.712 4.527 0.000 0.000 0.302 151 F C 1.139 176.820 175.800 -0.197 0.000 1.130 151 F CA -0.435 57.398 58.000 -0.277 0.000 1.387 151 F CB -0.455 38.228 39.000 -0.528 0.000 1.107 151 F HN -0.198 nan 8.300 nan 0.000 0.577 152 S N 0.143 115.873 115.700 0.049 0.000 2.584 152 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 152 S C 1.067 175.663 174.600 -0.005 0.000 1.346 152 S CA -0.577 57.665 58.200 0.069 0.000 1.018 152 S CB 1.310 64.579 63.200 0.115 0.000 0.899 152 S HN 0.398 nan 8.310 nan 0.000 0.542 153 R N -0.341 120.148 120.500 -0.018 0.000 2.476 153 R HA 0.349 4.689 4.340 -0.000 0.000 0.276 153 R C -1.253 174.504 176.300 -0.905 0.000 0.941 153 R CA 0.068 55.908 56.100 -0.434 0.000 1.088 153 R CB 0.334 30.318 30.300 -0.526 0.000 1.216 153 R HN 0.644 nan 8.270 nan 0.000 0.533 154 F N -1.504 118.480 119.950 0.056 0.000 2.615 154 F HA 0.384 4.911 4.527 -0.000 0.000 0.312 154 F C 0.748 176.581 175.800 0.055 0.000 1.119 154 F CA -0.967 57.064 58.000 0.053 0.000 0.979 154 F CB 1.517 40.534 39.000 0.027 0.000 1.266 154 F HN -0.336 nan 8.300 nan 0.000 0.444 155 R N -0.015 120.605 120.500 0.201 0.000 2.250 155 R HA 0.188 4.528 4.340 -0.000 0.000 0.194 155 R C -0.588 175.769 176.300 0.095 0.000 0.927 155 R CA 0.253 56.421 56.100 0.113 0.000 1.052 155 R CB 0.387 30.717 30.300 0.050 0.000 1.055 155 R HN 0.605 nan 8.270 nan 0.000 0.537 156 D N 1.147 121.615 120.400 0.114 0.000 2.274 156 D HA -0.010 4.630 4.640 -0.000 0.000 0.239 156 D C 0.038 176.374 176.300 0.060 0.000 1.104 156 D CA -0.014 54.031 54.000 0.074 0.000 0.840 156 D CB 2.166 43.006 40.800 0.067 0.000 1.100 156 D HN 0.077 nan 8.370 nan 0.000 0.477 157 Q N 2.231 122.052 119.800 0.034 0.000 2.515 157 Q HA -0.173 4.167 4.340 -0.000 0.000 0.215 157 Q C 0.972 176.973 176.000 0.001 0.000 0.983 157 Q CA 1.530 57.340 55.803 0.013 0.000 0.905 157 Q CB 0.206 28.949 28.738 0.009 0.000 0.961 157 Q HN 0.515 nan 8.270 nan 0.000 0.503 158 E N -1.572 118.636 120.200 0.014 0.000 2.075 158 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 158 E C 1.862 178.466 176.600 0.007 0.000 0.969 158 E CA 1.328 57.734 56.400 0.009 0.000 0.815 158 E CB 0.125 29.836 29.700 0.018 0.000 0.776 158 E HN 0.589 nan 8.360 nan 0.000 0.457 159 T N -0.331 114.248 114.554 0.041 0.000 2.746 159 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 159 T C 2.085 176.748 174.700 -0.061 0.000 1.039 159 T CA 1.050 63.193 62.100 0.071 0.000 1.142 159 T CB -0.627 68.371 68.868 0.216 0.000 0.866 159 T HN -0.063 nan 8.240 nan 0.000 0.444 160 V N 1.879 121.730 119.914 -0.105 0.000 2.720 160 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 160 V C 2.926 178.902 176.094 -0.197 0.000 1.082 160 V CA 1.515 63.650 62.300 -0.275 0.000 1.101 160 V CB -1.401 30.330 31.823 -0.154 0.000 0.693 160 V HN 0.705 nan 8.190 nan 0.000 0.479 161 G N -0.210 108.527 108.800 -0.104 0.000 2.394 161 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 161 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 161 G C 1.763 176.616 174.900 -0.079 0.000 1.176 161 G CA 0.855 45.910 45.100 -0.075 0.000 0.786 161 G HN 0.575 nan 8.290 nan 0.000 0.533 162 A N 0.188 122.966 122.820 -0.070 0.000 1.933 162 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 162 A C 2.581 180.115 177.584 -0.084 0.000 1.175 162 A CA 1.648 53.652 52.037 -0.054 0.000 0.628 162 A CB -0.665 18.321 19.000 -0.023 0.000 0.814 162 A HN 0.236 nan 8.150 nan 0.000 0.444 163 V N 0.408 120.226 119.914 -0.160 0.000 2.250 163 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 163 V C 2.442 178.450 176.094 -0.142 0.000 1.060 163 V CA 2.406 64.579 62.300 -0.212 0.000 1.030 163 V CB -0.625 30.901 31.823 -0.495 0.000 0.643 163 V HN 0.606 nan 8.190 nan 0.000 0.445 164 I N -0.766 119.720 120.570 -0.139 0.000 2.163 164 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 164 I C 2.651 178.733 176.117 -0.058 0.000 1.081 164 I CA 1.548 62.793 61.300 -0.091 0.000 1.353 164 I CB -0.537 37.414 38.000 -0.082 0.000 1.054 164 I HN 0.367 nan 8.210 nan 0.000 0.407 165 Q N 0.183 119.952 119.800 -0.052 0.000 2.234 165 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 165 Q C 2.123 178.106 176.000 -0.029 0.000 0.980 165 Q CA 1.323 57.106 55.803 -0.033 0.000 0.869 165 Q CB -0.141 28.581 28.738 -0.027 0.000 0.912 165 Q HN 0.401 nan 8.270 nan 0.000 0.436 166 L N 0.355 121.557 121.223 -0.035 0.000 2.013 166 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 166 L C 1.948 178.802 176.870 -0.027 0.000 1.081 166 L CA 1.539 56.363 54.840 -0.027 0.000 0.751 166 L CB -0.683 41.360 42.059 -0.025 0.000 0.901 166 L HN 0.146 nan 8.230 nan 0.000 0.440 167 L N -0.311 120.891 121.223 -0.035 0.000 2.261 167 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 167 L C 1.895 178.747 176.870 -0.030 0.000 1.114 167 L CA 1.099 55.919 54.840 -0.033 0.000 0.777 167 L CB -0.685 41.349 42.059 -0.041 0.000 0.910 167 L HN 0.297 nan 8.230 nan 0.000 0.440 168 K N 0.059 120.442 120.400 -0.028 0.000 2.546 168 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 168 K C 1.476 178.066 176.600 -0.017 0.000 1.028 168 K CA 0.515 56.791 56.287 -0.020 0.000 1.150 168 K CB 0.082 32.572 32.500 -0.016 0.000 0.876 168 K HN 0.330 nan 8.250 nan 0.000 0.508 169 S N -1.932 113.756 115.700 -0.020 0.000 2.559 169 S HA 0.013 4.483 4.470 -0.000 0.000 0.226 169 S C 1.482 176.069 174.600 -0.022 0.000 1.000 169 S CA -0.236 57.954 58.200 -0.017 0.000 0.948 169 S CB 0.366 63.557 63.200 -0.015 0.000 0.870 169 S HN 0.066 nan 8.310 nan 0.000 0.497 170 T N 1.130 115.666 114.554 -0.030 0.000 2.851 170 T HA 0.344 4.694 4.350 -0.000 0.000 0.262 170 T C 1.848 176.515 174.700 -0.055 0.000 1.043 170 T CA 1.059 63.134 62.100 -0.041 0.000 1.140 170 T CB -0.891 67.947 68.868 -0.050 0.000 0.872 170 T HN 1.000 nan 8.240 nan 0.000 0.446 171 G N 1.060 109.827 108.800 -0.055 0.000 2.175 171 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 171 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 171 G C 0.190 174.997 174.900 -0.154 0.000 0.982 171 G CA 0.011 45.072 45.100 -0.065 0.000 0.641 171 G HN 0.500 nan 8.290 nan 0.000 0.527 172 L N 1.040 122.165 121.223 -0.163 0.000 2.473 172 L HA 0.286 4.626 4.340 -0.000 0.000 0.265 172 L C 1.162 177.891 176.870 -0.236 0.000 1.243 172 L CA -0.443 54.238 54.840 -0.266 0.000 0.822 172 L CB 0.177 42.159 42.059 -0.128 0.000 1.101 172 L HN 0.215 nan 8.230 nan 0.000 0.507 173 H N 0.503 119.599 119.070 0.043 0.000 2.481 173 H HA 0.167 4.723 4.556 0.000 0.000 0.339 173 H C -1.665 173.706 175.328 0.072 0.000 1.131 173 H CA -2.256 53.829 56.048 0.061 0.000 1.301 173 H CB 0.841 30.648 29.762 0.076 0.000 1.476 173 H HN 0.297 nan 8.280 nan 0.000 0.529 174 P HA -0.259 nan 4.420 nan 0.000 0.218 174 P C 1.582 178.976 177.300 0.158 0.000 1.165 174 P CA 1.493 64.680 63.100 0.146 0.000 0.922 174 P CB -0.071 31.717 31.700 0.146 0.000 0.794 175 F N 0.427 120.408 119.950 0.053 0.000 2.154 175 F HA -0.225 4.302 4.527 0.000 0.000 0.301 175 F C 1.957 177.775 175.800 0.030 0.000 1.087 175 F CA 1.650 59.666 58.000 0.027 0.000 1.274 175 F CB -0.751 38.263 39.000 0.022 0.000 1.009 175 F HN -0.013 nan 8.300 nan 0.000 0.485 176 E N -0.400 119.830 120.200 0.049 0.000 2.006 176 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 176 E C 1.496 178.040 176.600 -0.093 0.000 0.993 176 E CA 1.451 57.820 56.400 -0.053 0.000 0.808 176 E CB -0.431 29.291 29.700 0.038 0.000 0.764 176 E HN 0.130 nan 8.360 nan 0.000 0.449 177 V N 0.675 120.569 119.914 -0.033 0.000 3.108 177 V HA -0.047 4.073 4.120 -0.000 0.000 0.311 177 V C 0.640 176.697 176.094 -0.061 0.000 1.242 177 V CA 1.055 63.331 62.300 -0.039 0.000 1.386 177 V CB -1.493 30.323 31.823 -0.013 0.000 1.058 177 V HN 0.343 nan 8.190 nan 0.000 0.416 178 A N -1.081 121.668 122.820 -0.119 0.000 1.621 178 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 178 A C 1.802 179.284 177.584 -0.170 0.000 1.760 178 A CA -0.040 51.915 52.037 -0.135 0.000 1.251 178 A CB -0.040 18.858 19.000 -0.171 0.000 1.168 178 A HN 0.295 nan 8.150 nan 0.000 0.463 179 Q N 0.557 120.175 119.800 -0.303 0.000 2.181 179 Q HA -0.083 4.257 4.340 -0.000 0.000 0.205 179 Q C 1.931 177.859 176.000 -0.120 0.000 0.980 179 Q CA 1.308 56.959 55.803 -0.254 0.000 0.862 179 Q CB -0.373 28.145 28.738 -0.367 0.000 0.905 179 Q HN 0.713 nan 8.270 nan 0.000 0.429 180 L N -0.848 120.315 121.223 -0.100 0.000 2.156 180 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 180 L C 2.155 179.019 176.870 -0.010 0.000 1.095 180 L CA 1.074 55.887 54.840 -0.046 0.000 0.770 180 L CB -0.495 41.539 42.059 -0.043 0.000 0.914 180 L HN 0.245 nan 8.230 nan 0.000 0.439 181 G N -1.214 107.577 108.800 -0.015 0.000 2.551 181 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 181 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 181 G C 1.253 176.222 174.900 0.114 0.000 1.137 181 G CA 0.721 45.842 45.100 0.034 0.000 0.798 181 G HN 0.454 nan 8.290 nan 0.000 0.536 182 S N -0.382 115.353 115.700 0.058 0.000 2.663 182 S HA 0.512 4.982 4.470 -0.000 0.000 0.243 182 S C 0.039 174.666 174.600 0.046 0.000 1.009 182 S CA -0.439 57.808 58.200 0.079 0.000 0.988 182 S CB 0.263 63.501 63.200 0.063 0.000 0.896 182 S HN 0.095 nan 8.310 nan 0.000 0.502 183 L N 2.195 123.434 121.223 0.027 0.000 2.372 183 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 183 L C 0.201 177.074 176.870 0.005 0.000 0.988 183 L CA -0.943 53.904 54.840 0.012 0.000 0.833 183 L CB 1.661 43.716 42.059 -0.005 0.000 1.236 183 L HN 0.216 nan 8.230 nan 0.000 0.410 184 A N 2.346 125.162 122.820 -0.007 0.000 2.531 184 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 184 A C -0.261 177.315 177.584 -0.013 0.000 1.062 184 A CA 0.247 52.271 52.037 -0.022 0.000 0.760 184 A CB -0.006 18.971 19.000 -0.039 0.000 0.995 184 A HN 0.806 nan 8.150 nan 0.000 0.501 185 C N 2.034 121.326 119.300 -0.013 0.000 2.947 185 C HA 0.336 4.796 4.460 -0.000 0.000 0.401 185 C C 0.457 175.441 174.990 -0.010 0.000 1.019 185 C CA -0.803 58.209 59.018 -0.009 0.000 1.230 185 C CB 1.228 28.965 27.740 -0.005 0.000 1.644 185 C HN 0.998 nan 8.230 nan 0.000 0.523 186 D N 0.770 121.163 120.400 -0.011 0.000 2.369 186 D HA 0.063 4.703 4.640 -0.000 0.000 0.231 186 D C 0.875 177.171 176.300 -0.008 0.000 0.967 186 D CA 1.075 55.068 54.000 -0.011 0.000 0.905 186 D CB 0.341 41.132 40.800 -0.014 0.000 1.044 186 D HN 0.593 nan 8.370 nan 0.000 0.487 187 T N -0.025 114.525 114.554 -0.006 0.000 2.923 187 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 187 T C 1.130 175.828 174.700 -0.003 0.000 0.995 187 T CA -0.413 61.685 62.100 -0.004 0.000 0.985 187 T CB 1.938 70.804 68.868 -0.003 0.000 1.114 187 T HN -0.033 nan 8.240 nan 0.000 0.548 188 A N -0.081 122.738 122.820 -0.002 0.000 2.021 188 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 188 A C 1.953 179.538 177.584 0.000 0.000 1.163 188 A CA 0.861 52.897 52.037 -0.001 0.000 0.676 188 A CB -0.542 18.458 19.000 -0.001 0.000 0.818 188 A HN 0.848 nan 8.150 nan 0.000 0.453 189 D N -0.111 120.289 120.400 0.001 0.000 2.117 189 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 189 D C 1.809 178.111 176.300 0.003 0.000 0.982 189 D CA 1.392 55.394 54.000 0.003 0.000 0.828 189 D CB -0.123 40.678 40.800 0.002 0.000 0.967 189 D HN 0.651 nan 8.370 nan 0.000 0.464 190 E N -0.451 119.749 120.200 0.001 0.000 2.333 190 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 190 E C 1.480 178.081 176.600 0.001 0.000 1.007 190 E CA 0.754 57.155 56.400 0.001 0.000 0.845 190 E CB 0.168 29.867 29.700 -0.002 0.000 0.766 190 E HN 0.240 nan 8.360 nan 0.000 0.507 191 A N 1.202 124.022 122.820 0.000 0.000 1.982 191 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 191 A C 1.690 179.275 177.584 0.002 0.000 1.457 191 A CA 0.381 52.417 52.037 -0.002 0.000 0.654 191 A CB -0.131 18.866 19.000 -0.004 0.000 1.150 191 A HN 0.054 nan 8.150 nan 0.000 0.509 192 K N 0.261 120.663 120.400 0.004 0.000 2.589 192 K HA -0.071 4.249 4.320 -0.000 0.000 0.195 192 K C 0.989 177.598 176.600 0.015 0.000 1.042 192 K CA 1.310 57.603 56.287 0.010 0.000 0.940 192 K CB -0.299 32.206 32.500 0.009 0.000 0.776 192 K HN 0.439 nan 8.250 nan 0.000 0.487 193 T N 0.565 115.127 114.554 0.013 0.000 3.038 193 T HA 0.172 4.522 4.350 -0.000 0.000 0.244 193 T C 1.341 176.053 174.700 0.020 0.000 1.016 193 T CA -0.061 62.049 62.100 0.017 0.000 1.098 193 T CB 0.330 69.206 68.868 0.013 0.000 0.954 193 T HN 0.086 nan 8.240 nan 0.000 0.469 194 L N 1.224 122.457 121.223 0.016 0.000 2.627 194 L HA 0.409 4.749 4.340 -0.000 0.000 0.233 194 L C 0.107 176.990 176.870 0.021 0.000 1.144 194 L CA 0.714 55.565 54.840 0.018 0.000 0.892 194 L CB 0.025 42.090 42.059 0.010 0.000 1.039 194 L HN 0.242 nan 8.230 nan 0.000 0.442 195 I N -0.194 120.391 120.570 0.025 0.000 2.798 195 I HA 0.098 4.268 4.170 -0.000 0.000 0.323 195 I C -1.546 174.601 176.117 0.050 0.000 1.468 195 I CA -0.627 60.694 61.300 0.035 0.000 0.800 195 I CB 1.028 39.029 38.000 0.003 0.000 2.090 195 I HN -0.143 nan 8.210 nan 0.000 0.584 196 P HA -0.255 nan 4.420 nan 0.000 0.220 196 P C 1.329 178.665 177.300 0.060 0.000 1.144 196 P CA 1.601 64.731 63.100 0.050 0.000 0.808 196 P CB -0.012 31.717 31.700 0.048 0.000 0.763 197 S N -1.851 113.900 115.700 0.084 0.000 2.603 197 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 197 S C 1.838 176.487 174.600 0.082 0.000 0.972 197 S CA 0.356 58.617 58.200 0.100 0.000 0.935 197 S CB -1.125 62.168 63.200 0.155 0.000 0.769 197 S HN 0.163 nan 8.310 nan 0.000 0.536 198 L N 0.475 121.730 121.223 0.053 0.000 2.185 198 L HA 0.098 4.438 4.340 -0.000 0.000 0.198 198 L C 2.192 179.076 176.870 0.024 0.000 1.079 198 L CA 0.386 55.244 54.840 0.029 0.000 0.780 198 L CB -0.978 41.090 42.059 0.014 0.000 0.955 198 L HN 0.147 nan 8.230 nan 0.000 0.462 199 N N 0.599 119.313 118.700 0.023 0.000 1.361 199 N HA -0.344 4.396 4.740 -0.000 0.000 0.107 199 N C 1.134 176.653 175.510 0.015 0.000 0.259 199 N CA 2.588 55.650 53.050 0.019 0.000 0.996 199 N CB -0.767 37.734 38.487 0.023 0.000 0.596 199 N HN 0.391 nan 8.380 nan 0.000 1.370 200 N N 0.246 118.956 118.700 0.017 0.000 2.205 200 N HA 0.089 4.829 4.740 -0.000 0.000 0.201 200 N C 0.196 175.710 175.510 0.008 0.000 1.128 200 N CA 0.088 53.145 53.050 0.013 0.000 0.867 200 N CB 0.480 38.977 38.487 0.017 0.000 0.996 200 N HN 0.407 nan 8.380 nan 0.000 0.503 201 K N 0.636 121.037 120.400 0.003 0.000 2.469 201 K HA 0.307 4.627 4.320 -0.000 0.000 0.201 201 K C -0.102 176.485 176.600 -0.021 0.000 1.028 201 K CA 0.295 56.574 56.287 -0.013 0.000 1.170 201 K CB 1.046 33.527 32.500 -0.032 0.000 0.874 201 K HN 0.081 nan 8.250 nan 0.000 0.507 202 I N 0.622 121.185 120.570 -0.012 0.000 2.718 202 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 202 I C -0.906 175.207 176.117 -0.007 0.000 1.645 202 I CA -0.498 60.794 61.300 -0.013 0.000 1.030 202 I CB 2.196 40.184 38.000 -0.019 0.000 1.470 202 I HN 0.056 nan 8.210 nan 0.000 0.455 203 S N 4.304 120.000 115.700 -0.007 0.000 2.549 203 S HA 0.145 4.615 4.470 -0.000 0.000 0.279 203 S C 0.772 175.370 174.600 -0.004 0.000 1.321 203 S CA -0.388 57.809 58.200 -0.004 0.000 1.054 203 S CB 1.184 64.382 63.200 -0.004 0.000 0.899 203 S HN 0.626 nan 8.310 nan 0.000 0.497 204 D N 2.471 122.870 120.400 -0.002 0.000 2.126 204 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 204 D C 1.198 177.496 176.300 -0.003 0.000 1.001 204 D CA 1.865 55.863 54.000 -0.002 0.000 0.841 204 D CB -0.272 40.527 40.800 -0.001 0.000 0.949 204 D HN 0.685 nan 8.370 nan 0.000 0.446 205 D N 0.884 121.282 120.400 -0.003 0.000 2.160 205 D HA -0.175 4.465 4.640 -0.000 0.000 0.189 205 D C 2.018 178.316 176.300 -0.004 0.000 1.003 205 D CA 1.024 55.023 54.000 -0.003 0.000 0.846 205 D CB -0.281 40.518 40.800 -0.002 0.000 0.949 205 D HN 0.382 nan 8.370 nan 0.000 0.446 206 E N 0.083 120.280 120.200 -0.005 0.000 2.012 206 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 206 E C 2.229 178.826 176.600 -0.006 0.000 1.007 206 E CA 0.486 56.883 56.400 -0.006 0.000 0.816 206 E CB -0.371 29.324 29.700 -0.008 0.000 0.762 206 E HN 0.104 nan 8.360 nan 0.000 0.451 207 L N 1.629 122.848 121.223 -0.008 0.000 2.357 207 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 207 L C 1.900 178.767 176.870 -0.005 0.000 1.123 207 L CA 1.787 56.622 54.840 -0.008 0.000 0.782 207 L CB -0.271 41.783 42.059 -0.008 0.000 0.910 207 L HN 0.095 nan 8.230 nan 0.000 0.442 208 E N -1.147 119.051 120.200 -0.004 0.000 2.230 208 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 208 E C 2.229 178.828 176.600 -0.002 0.000 0.987 208 E CA 0.353 56.751 56.400 -0.003 0.000 0.841 208 E CB 0.069 29.767 29.700 -0.003 0.000 0.783 208 E HN 0.479 nan 8.360 nan 0.000 0.481 209 R N 0.082 120.581 120.500 -0.002 0.000 2.073 209 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 209 R C 2.330 178.631 176.300 0.002 0.000 1.120 209 R CA 1.137 57.237 56.100 -0.000 0.000 0.967 209 R CB -0.202 30.097 30.300 -0.001 0.000 0.862 209 R HN 0.251 nan 8.270 nan 0.000 0.436 210 I N 1.219 121.789 120.570 0.000 0.000 2.151 210 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 210 I C 2.206 178.329 176.117 0.009 0.000 1.080 210 I CA 1.527 62.828 61.300 0.002 0.000 1.339 210 I CB -0.356 37.642 38.000 -0.003 0.000 1.039 210 I HN 0.185 nan 8.210 nan 0.000 0.409 211 L N 0.325 121.552 121.223 0.006 0.000 2.191 211 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 211 L C 2.528 179.403 176.870 0.009 0.000 1.103 211 L CA 1.319 56.164 54.840 0.008 0.000 0.769 211 L CB -0.498 41.562 42.059 0.002 0.000 0.908 211 L HN 0.210 nan 8.230 nan 0.000 0.438 212 K N 0.009 120.412 120.400 0.006 0.000 2.001 212 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 212 K C 1.890 178.497 176.600 0.011 0.000 1.048 212 K CA 1.151 57.440 56.287 0.005 0.000 0.932 212 K CB -0.070 32.431 32.500 0.002 0.000 0.715 212 K HN 0.264 nan 8.250 nan 0.000 0.437 213 E N 0.807 121.016 120.200 0.015 0.000 2.472 213 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 213 E C 1.819 178.445 176.600 0.044 0.000 1.046 213 E CA 0.442 56.857 56.400 0.024 0.000 0.871 213 E CB 0.092 29.803 29.700 0.019 0.000 0.806 213 E HN 0.298 nan 8.360 nan 0.000 0.533 214 L N 0.256 121.507 121.223 0.046 0.000 2.071 214 L HA -0.101 4.239 4.340 -0.000 0.000 0.201 214 L C 2.504 179.410 176.870 0.060 0.000 1.076 214 L CA 1.186 56.076 54.840 0.083 0.000 0.755 214 L CB -0.480 41.624 42.059 0.075 0.000 0.915 214 L HN 0.123 nan 8.230 nan 0.000 0.445 215 S N -0.807 114.903 115.700 0.017 0.000 2.547 215 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 215 S C 1.366 175.960 174.600 -0.010 0.000 0.980 215 S CA 1.001 59.191 58.200 -0.016 0.000 0.941 215 S CB -0.433 62.752 63.200 -0.026 0.000 0.763 215 S HN 0.372 nan 8.310 nan 0.000 0.532 216 N N 1.268 119.976 118.700 0.014 0.000 2.336 216 N HA 0.293 5.033 4.740 -0.000 0.000 0.177 216 N C 1.441 176.970 175.510 0.031 0.000 1.018 216 N CA 0.759 53.818 53.050 0.016 0.000 0.878 216 N CB -0.223 38.276 38.487 0.019 0.000 0.997 216 N HN 0.370 nan 8.380 nan 0.000 0.433 217 L N 0.255 121.519 121.223 0.068 0.000 2.354 217 L HA 0.128 4.468 4.340 -0.000 0.000 0.212 217 L C 0.603 177.540 176.870 0.113 0.000 1.091 217 L CA 0.069 54.983 54.840 0.123 0.000 0.828 217 L CB -0.196 41.979 42.059 0.195 0.000 0.973 217 L HN 0.201 nan 8.230 nan 0.000 0.461 218 E N 2.253 122.460 120.200 0.010 0.000 2.877 218 E HA -0.087 4.263 4.350 -0.000 0.000 0.230 218 E C -0.298 176.184 176.600 -0.197 0.000 1.126 218 E CA -0.249 56.000 56.400 -0.251 0.000 0.946 218 E CB 0.148 29.709 29.700 -0.232 0.000 0.965 218 E HN 0.082 nan 8.360 nan 0.000 0.529 219 T N 4.596 119.032 114.554 -0.196 0.000 2.946 219 T HA -0.002 4.348 4.350 -0.000 0.000 0.312 219 T C 0.838 175.514 174.700 -0.040 0.000 1.066 219 T CA -0.057 62.010 62.100 -0.055 0.000 1.138 219 T CB 0.380 69.259 68.868 0.018 0.000 1.014 219 T HN 0.385 nan 8.240 nan 0.000 0.544 220 L N 1.512 122.748 121.223 0.023 0.000 2.506 220 L HA 0.393 4.733 4.340 -0.000 0.000 0.199 220 L C -0.225 176.800 176.870 0.259 0.000 1.178 220 L CA -0.412 54.465 54.840 0.060 0.000 0.868 220 L CB 0.179 42.260 42.059 0.037 0.000 1.451 220 L HN 0.558 nan 8.230 nan 0.000 0.526 221 Y N 0.000 120.258 120.300 -0.070 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 38.412 38.460 -0.080 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758