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 2qw8_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 5 G C 0.000 174.891 174.900 -0.015 0.000 0.946 5 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 6 M N 1.448 121.035 119.600 -0.021 0.000 2.595 6 M HA 0.260 4.737 4.480 -0.006 0.000 0.248 6 M C 0.486 176.784 176.300 -0.002 0.000 1.119 6 M CA 0.492 55.788 55.300 -0.008 0.000 1.079 6 M CB -0.640 31.954 32.600 -0.009 0.000 1.472 6 M HN 0.095 nan 8.290 nan 0.000 0.501 7 K N 2.076 122.455 120.400 -0.034 0.000 2.472 7 K HA 0.076 4.393 4.320 -0.006 0.000 0.280 7 K C 0.207 176.867 176.600 0.101 0.000 1.028 7 K CA 0.206 56.464 56.287 -0.048 0.000 1.045 7 K CB 0.179 32.563 32.500 -0.193 0.000 0.902 7 K HN 0.095 nan 8.250 nan 0.000 0.478 8 S N 2.903 118.735 115.700 0.221 0.000 2.568 8 S HA 0.036 4.502 4.470 -0.006 0.000 0.282 8 S C 0.300 175.040 174.600 0.233 0.000 1.338 8 S CA -0.184 58.132 58.200 0.193 0.000 1.045 8 S CB 0.537 63.826 63.200 0.149 0.000 0.873 8 S HN 0.240 nan 8.310 nan 0.000 0.516 9 K N 2.168 122.657 120.400 0.147 0.000 2.234 9 K HA 0.421 4.738 4.320 -0.006 0.000 0.282 9 K C -0.591 176.080 176.600 0.119 0.000 1.039 9 K CA -0.025 56.366 56.287 0.173 0.000 0.928 9 K CB 0.654 33.262 32.500 0.179 0.000 1.039 9 K HN 0.480 nan 8.250 nan 0.000 0.470 10 I N 4.017 124.668 120.570 0.135 0.000 2.433 10 I HA 0.233 4.400 4.170 -0.006 0.000 0.292 10 I C -0.909 175.276 176.117 0.114 0.000 1.001 10 I CA -1.207 60.132 61.300 0.065 0.000 1.119 10 I CB 1.449 39.425 38.000 -0.039 0.000 1.289 10 I HN 0.335 nan 8.210 nan 0.000 0.438 11 L N 8.355 129.612 121.223 0.057 0.000 2.305 11 L HA 0.615 4.951 4.340 -0.006 0.000 0.284 11 L C -0.928 175.932 176.870 -0.017 0.000 1.013 11 L CA -0.035 54.803 54.840 -0.003 0.000 0.819 11 L CB 1.055 43.055 42.059 -0.098 0.000 1.227 11 L HN 0.403 nan 8.230 nan 0.000 0.417 12 I N 5.452 125.975 120.570 -0.078 0.000 2.389 12 I HA 0.342 4.509 4.170 -0.006 0.000 0.288 12 I C -0.913 175.154 176.117 -0.084 0.000 0.999 12 I CA -0.385 60.908 61.300 -0.012 0.000 1.129 12 I CB 1.314 39.301 38.000 -0.021 0.000 1.288 12 I HN 0.446 nan 8.210 nan 0.000 0.444 13 F N 3.163 123.205 119.950 0.153 0.000 2.404 13 F HA 0.509 5.035 4.527 -0.002 0.000 0.339 13 F C 1.305 177.204 175.800 0.165 0.000 1.105 13 F CA -0.092 58.019 58.000 0.186 0.000 1.087 13 F CB 1.684 40.772 39.000 0.146 0.000 1.143 13 F HN 0.705 nan 8.300 nan 0.000 0.491 14 G N 1.762 110.759 108.800 0.328 0.000 2.160 14 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.251 14 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.251 14 G C 1.230 176.226 174.900 0.159 0.000 1.008 14 G CA 0.287 45.524 45.100 0.227 0.000 0.724 14 G HN 1.194 nan 8.290 nan 0.000 0.514 15 G N -0.078 108.806 108.800 0.140 0.000 2.470 15 G HA2 0.060 4.017 3.960 -0.006 0.000 0.220 15 G HA3 0.060 4.017 3.960 -0.006 0.000 0.220 15 G C 1.691 176.724 174.900 0.221 0.000 1.121 15 G CA 2.029 47.180 45.100 0.085 0.000 0.766 15 G HN 1.482 nan 8.290 nan 0.000 0.553 16 T N -1.630 113.072 114.554 0.246 0.000 3.129 16 T HA 0.391 4.738 4.350 -0.006 0.000 0.251 16 T C 1.386 176.156 174.700 0.116 0.000 1.117 16 T CA 0.293 62.521 62.100 0.213 0.000 1.034 16 T CB 0.385 69.310 68.868 0.094 0.000 0.968 16 T HN 0.252 nan 8.240 nan 0.000 0.526 17 G N -0.115 108.756 108.800 0.118 0.000 2.684 17 G HA2 0.303 4.260 3.960 -0.006 0.000 0.255 17 G HA3 0.303 4.260 3.960 -0.006 0.000 0.255 17 G C 0.274 175.239 174.900 0.110 0.000 1.219 17 G CA -0.511 44.659 45.100 0.118 0.000 0.901 17 G HN 0.211 nan 8.290 nan 0.000 0.548 18 Y N 0.158 120.499 120.300 0.068 0.000 2.128 18 Y HA -0.150 4.396 4.550 -0.006 0.000 0.284 18 Y C 2.393 178.356 175.900 0.105 0.000 1.154 18 Y CA 2.210 60.371 58.100 0.102 0.000 1.149 18 Y CB 0.008 38.572 38.460 0.173 0.000 0.976 18 Y HN 0.283 nan 8.280 nan 0.000 0.505 19 I N -0.248 120.376 120.570 0.089 0.000 3.265 19 I HA 0.167 4.333 4.170 -0.006 0.000 0.282 19 I C 2.360 178.402 176.117 -0.126 0.000 1.207 19 I CA 1.173 62.408 61.300 -0.109 0.000 1.449 19 I CB -0.605 37.314 38.000 -0.136 0.000 1.121 19 I HN 0.220 nan 8.210 nan 0.000 0.442 20 G N 1.072 109.834 108.800 -0.063 0.000 2.442 20 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.219 20 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.219 20 G C 1.327 176.169 174.900 -0.097 0.000 1.141 20 G CA 1.156 46.216 45.100 -0.067 0.000 0.763 20 G HN 0.643 nan 8.290 nan 0.000 0.554 21 N N -0.689 117.954 118.700 -0.095 0.000 2.289 21 N HA -0.148 4.589 4.740 -0.006 0.000 0.184 21 N C 1.807 177.146 175.510 -0.285 0.000 1.016 21 N CA 1.381 54.385 53.050 -0.077 0.000 0.872 21 N CB -0.487 37.978 38.487 -0.036 0.000 0.973 21 N HN 0.368 nan 8.380 nan 0.000 0.433 22 H N -0.352 118.616 119.070 -0.169 0.000 2.502 22 H HA 0.134 4.686 4.556 -0.006 0.000 0.283 22 H C 1.670 176.883 175.328 -0.191 0.000 1.015 22 H CA 1.085 57.011 56.048 -0.203 0.000 1.298 22 H CB 0.058 29.649 29.762 -0.285 0.000 1.411 22 H HN 0.425 nan 8.280 nan 0.000 0.556 23 M N -0.294 119.242 119.600 -0.108 0.000 2.236 23 M HA -0.080 4.397 4.480 -0.006 0.000 0.266 23 M C 2.438 178.639 176.300 -0.166 0.000 1.070 23 M CA 0.650 55.879 55.300 -0.119 0.000 1.137 23 M CB 0.075 32.598 32.600 -0.128 0.000 1.378 23 M HN -0.036 nan 8.290 nan 0.000 0.426 24 V N 0.990 120.744 119.914 -0.266 0.000 2.295 24 V HA -0.266 3.850 4.120 -0.006 0.000 0.246 24 V C 2.210 178.106 176.094 -0.331 0.000 1.049 24 V CA 1.849 63.897 62.300 -0.420 0.000 1.024 24 V CB -0.680 30.582 31.823 -0.935 0.000 0.648 24 V HN 0.440 nan 8.190 nan 0.000 0.447 25 K N 0.222 120.464 120.400 -0.263 0.000 2.097 25 K HA -0.095 4.222 4.320 -0.006 0.000 0.206 25 K C 2.223 178.762 176.600 -0.102 0.000 1.049 25 K CA 1.431 57.631 56.287 -0.144 0.000 0.933 25 K CB -0.611 31.842 32.500 -0.079 0.000 0.717 25 K HN 0.556 nan 8.250 nan 0.000 0.442 26 G N 0.314 109.056 108.800 -0.096 0.000 2.408 26 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.217 26 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.217 26 G C 1.525 176.387 174.900 -0.063 0.000 1.150 26 G CA 0.797 45.849 45.100 -0.080 0.000 0.776 26 G HN 0.267 nan 8.290 nan 0.000 0.542 27 S N -0.096 115.560 115.700 -0.072 0.000 2.368 27 S HA 0.014 4.480 4.470 -0.006 0.000 0.225 27 S C 2.412 177.021 174.600 0.015 0.000 1.030 27 S CA 0.915 59.101 58.200 -0.023 0.000 0.999 27 S CB -0.244 62.909 63.200 -0.079 0.000 0.844 27 S HN 0.326 nan 8.310 nan 0.000 0.459 28 L N 1.128 122.317 121.223 -0.056 0.000 2.093 28 L HA -0.026 4.311 4.340 -0.006 0.000 0.208 28 L C 2.651 179.491 176.870 -0.049 0.000 1.085 28 L CA 1.413 56.218 54.840 -0.058 0.000 0.755 28 L CB -0.451 41.555 42.059 -0.089 0.000 0.904 28 L HN 0.333 nan 8.230 nan 0.000 0.435 29 K N 0.849 121.218 120.400 -0.053 0.000 2.147 29 K HA -0.150 4.166 4.320 -0.006 0.000 0.205 29 K C 1.877 178.440 176.600 -0.063 0.000 1.049 29 K CA 1.198 57.451 56.287 -0.056 0.000 0.936 29 K CB 0.003 32.466 32.500 -0.061 0.000 0.722 29 K HN 0.290 nan 8.250 nan 0.000 0.446 30 L N -0.141 121.056 121.223 -0.045 0.000 2.599 30 L HA 0.120 4.457 4.340 -0.006 0.000 0.230 30 L C 1.020 177.806 176.870 -0.140 0.000 1.141 30 L CA 0.502 55.304 54.840 -0.062 0.000 0.877 30 L CB 0.195 42.275 42.059 0.034 0.000 1.009 30 L HN 0.582 nan 8.230 nan 0.000 0.447 31 G N -0.836 107.900 108.800 -0.106 0.000 2.143 31 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.249 31 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.249 31 G C 0.177 174.976 174.900 -0.168 0.000 0.981 31 G CA -0.388 44.626 45.100 -0.142 0.000 0.665 31 G HN 0.408 nan 8.290 nan 0.000 0.528 32 H N 0.787 119.824 119.070 -0.055 0.000 2.610 32 H HA 0.298 4.851 4.556 -0.005 0.000 0.336 32 H C -2.249 173.055 175.328 -0.041 0.000 1.087 32 H CA -1.333 54.693 56.048 -0.036 0.000 1.405 32 H CB 1.220 30.965 29.762 -0.029 0.000 1.460 32 H HN 0.091 nan 8.280 nan 0.000 0.538 33 P HA 0.028 nan 4.420 nan 0.000 0.267 33 P C -0.576 176.745 177.300 0.035 0.000 1.205 33 P CA 0.305 63.419 63.100 0.024 0.000 0.765 33 P CB 0.571 32.319 31.700 0.081 0.000 0.828 34 T N 3.701 118.191 114.554 -0.106 0.000 2.809 34 T HA 0.400 4.747 4.350 -0.006 0.000 0.284 34 T C -0.815 173.761 174.700 -0.206 0.000 0.992 34 T CA -0.263 61.787 62.100 -0.084 0.000 0.957 34 T CB 0.294 69.092 68.868 -0.116 0.000 0.942 34 T HN 0.124 nan 8.240 nan 0.000 0.439 35 Y N 1.486 121.743 120.300 -0.071 0.000 2.331 35 Y HA 0.554 5.100 4.550 -0.006 0.000 0.338 35 Y C 0.032 175.872 175.900 -0.099 0.000 0.992 35 Y CA -1.010 57.049 58.100 -0.068 0.000 1.121 35 Y CB 1.365 39.792 38.460 -0.056 0.000 1.184 35 Y HN 0.308 nan 8.280 nan 0.000 0.469 36 V N 5.179 125.118 119.914 0.042 0.000 2.378 36 V HA 0.220 4.336 4.120 -0.006 0.000 0.288 36 V C -0.727 175.399 176.094 0.052 0.000 1.016 36 V CA -0.968 61.338 62.300 0.011 0.000 0.840 36 V CB 0.942 32.774 31.823 0.016 0.000 0.994 36 V HN 0.549 nan 8.190 nan 0.000 0.431 37 F N 4.110 123.956 119.950 -0.173 0.000 2.411 37 F HA 0.659 5.181 4.527 -0.008 0.000 0.350 37 F C 0.403 176.201 175.800 -0.003 0.000 1.114 37 F CA 0.439 58.352 58.000 -0.146 0.000 1.135 37 F CB 1.453 40.203 39.000 -0.416 0.000 1.120 37 F HN 0.527 nan 8.300 nan 0.000 0.495 38 T N 5.869 120.214 114.554 -0.348 0.000 2.900 38 T HA 0.463 4.809 4.350 -0.006 0.000 0.303 38 T C -0.519 174.023 174.700 -0.263 0.000 1.142 38 T CA -0.808 61.198 62.100 -0.156 0.000 1.007 38 T CB 0.961 69.794 68.868 -0.058 0.000 1.156 38 T HN 0.691 nan 8.240 nan 0.000 0.490 39 R N 3.210 123.656 120.500 -0.091 0.000 2.694 39 R HA 0.223 4.560 4.340 -0.006 0.000 0.268 39 R C -1.668 174.585 176.300 -0.079 0.000 1.061 39 R CA -1.307 54.753 56.100 -0.067 0.000 1.133 39 R CB 0.313 30.623 30.300 0.016 0.000 1.020 39 R HN 0.447 nan 8.270 nan 0.000 0.475 40 P HA -0.128 nan 4.420 nan 0.000 0.220 40 P C 0.216 177.497 177.300 -0.032 0.000 1.148 40 P CA 1.124 64.192 63.100 -0.053 0.000 0.803 40 P CB 0.173 31.853 31.700 -0.035 0.000 0.782 41 N N -1.793 116.897 118.700 -0.017 0.000 2.280 41 N HA 0.014 4.751 4.740 -0.006 0.000 0.192 41 N C 0.279 175.784 175.510 -0.009 0.000 1.109 41 N CA 0.098 53.143 53.050 -0.009 0.000 0.855 41 N CB -0.471 38.018 38.487 0.003 0.000 0.974 41 N HN -0.110 nan 8.380 nan 0.000 0.482 42 S N 0.895 116.587 115.700 -0.013 0.000 2.558 42 S HA 0.022 4.488 4.470 -0.006 0.000 0.291 42 S C 1.273 175.860 174.600 -0.022 0.000 1.306 42 S CA 0.026 58.219 58.200 -0.011 0.000 1.056 42 S CB 0.391 63.584 63.200 -0.012 0.000 0.836 42 S HN 0.483 nan 8.310 nan 0.000 0.504 43 S N 3.555 119.244 115.700 -0.019 0.000 2.593 43 S HA 0.181 4.648 4.470 -0.006 0.000 0.217 43 S C 0.639 175.211 174.600 -0.047 0.000 0.966 43 S CA -0.216 57.968 58.200 -0.028 0.000 0.914 43 S CB -0.032 63.157 63.200 -0.019 0.000 0.776 43 S HN 0.650 nan 8.310 nan 0.000 0.523 44 K N 3.012 123.378 120.400 -0.057 0.000 3.025 44 K HA 0.088 4.404 4.320 -0.006 0.000 0.260 44 K C 1.513 178.034 176.600 -0.131 0.000 1.023 44 K CA 0.595 56.823 56.287 -0.098 0.000 1.194 44 K CB -0.918 31.524 32.500 -0.097 0.000 1.094 44 K HN 0.730 nan 8.250 nan 0.000 0.460 45 T N -2.163 112.331 114.554 -0.100 0.000 2.746 45 T HA -0.197 4.149 4.350 -0.006 0.000 0.267 45 T C 2.097 176.723 174.700 -0.124 0.000 1.039 45 T CA 2.080 64.121 62.100 -0.098 0.000 1.142 45 T CB -0.478 68.349 68.868 -0.068 0.000 0.866 45 T HN 0.354 nan 8.240 nan 0.000 0.444 46 T N 0.353 114.831 114.554 -0.127 0.000 2.904 46 T HA 0.079 4.425 4.350 -0.006 0.000 0.267 46 T C 1.882 176.456 174.700 -0.211 0.000 1.059 46 T CA 0.871 62.890 62.100 -0.135 0.000 1.137 46 T CB -0.611 68.193 68.868 -0.107 0.000 0.879 46 T HN 0.243 nan 8.240 nan 0.000 0.467 47 L N 0.789 121.836 121.223 -0.293 0.000 2.109 47 L HA 0.293 4.630 4.340 -0.006 0.000 0.207 47 L C 2.287 178.698 176.870 -0.766 0.000 1.086 47 L CA 1.311 55.834 54.840 -0.529 0.000 0.760 47 L CB -0.807 40.922 42.059 -0.551 0.000 0.910 47 L HN 0.275 nan 8.230 nan 0.000 0.437 48 L N -0.591 120.339 121.223 -0.489 0.000 2.083 48 L HA -0.211 4.126 4.340 -0.006 0.000 0.209 48 L C 2.211 178.986 176.870 -0.158 0.000 1.083 48 L CA 1.555 56.214 54.840 -0.302 0.000 0.752 48 L CB -0.648 41.332 42.059 -0.131 0.000 0.899 48 L HN 0.330 nan 8.230 nan 0.000 0.433 49 D N -0.114 120.193 120.400 -0.155 0.000 2.144 49 D HA -0.232 4.404 4.640 -0.006 0.000 0.200 49 D C 2.117 178.376 176.300 -0.068 0.000 0.978 49 D CA 1.023 54.971 54.000 -0.087 0.000 0.833 49 D CB 0.206 40.956 40.800 -0.082 0.000 0.961 49 D HN 0.285 nan 8.370 nan 0.000 0.470 50 E N -0.739 119.387 120.200 -0.123 0.000 2.047 50 E HA -0.178 4.168 4.350 -0.006 0.000 0.191 50 E C 2.081 178.733 176.600 0.086 0.000 0.987 50 E CA 0.759 57.124 56.400 -0.058 0.000 0.799 50 E CB -0.321 29.307 29.700 -0.120 0.000 0.752 50 E HN 0.414 nan 8.360 nan 0.000 0.449 51 F N 0.836 120.746 119.950 -0.067 0.000 2.091 51 F HA -0.276 4.247 4.527 -0.007 0.000 0.299 51 F C 2.868 178.626 175.800 -0.070 0.000 1.103 51 F CA 1.116 59.073 58.000 -0.072 0.000 1.228 51 F CB -0.239 38.716 39.000 -0.074 0.000 0.984 51 F HN 0.216 nan 8.300 nan 0.000 0.477 52 Q N 0.741 120.626 119.800 0.142 0.000 2.124 52 Q HA -0.208 4.128 4.340 -0.006 0.000 0.202 52 Q C 2.160 178.169 176.000 0.016 0.000 0.977 52 Q CA 2.174 58.004 55.803 0.045 0.000 0.850 52 Q CB -0.082 28.665 28.738 0.014 0.000 0.901 52 Q HN 0.381 nan 8.270 nan 0.000 0.429 53 S N -0.714 114.996 115.700 0.018 0.000 2.481 53 S HA -0.021 4.446 4.470 -0.006 0.000 0.231 53 S C 1.560 176.161 174.600 0.002 0.000 0.996 53 S CA 0.456 58.656 58.200 0.001 0.000 0.942 53 S CB -0.066 63.132 63.200 -0.005 0.000 0.768 53 S HN 0.424 nan 8.310 nan 0.000 0.520 54 L N 0.592 121.826 121.223 0.018 0.000 2.592 54 L HA 0.379 4.716 4.340 -0.006 0.000 0.227 54 L C 1.825 178.679 176.870 -0.027 0.000 1.127 54 L CA 0.433 55.274 54.840 0.002 0.000 0.884 54 L CB -0.135 41.938 42.059 0.022 0.000 1.065 54 L HN 0.603 nan 8.230 nan 0.000 0.457 55 G N -0.289 108.492 108.800 -0.032 0.000 2.192 55 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.193 55 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.193 55 G C 0.387 175.229 174.900 -0.096 0.000 0.999 55 G CA -0.162 44.901 45.100 -0.061 0.000 0.659 55 G HN 0.400 nan 8.290 nan 0.000 0.503 56 A N 0.144 122.913 122.820 -0.085 0.000 2.386 56 A HA 0.682 4.999 4.320 -0.006 0.000 0.248 56 A C 0.396 177.895 177.584 -0.141 0.000 1.082 56 A CA 0.209 52.167 52.037 -0.132 0.000 0.789 56 A CB 0.261 19.194 19.000 -0.112 0.000 1.025 56 A HN 0.766 nan 8.150 nan 0.000 0.490 57 I N 3.189 123.613 120.570 -0.244 0.000 2.307 57 I HA 0.175 4.342 4.170 -0.006 0.000 0.289 57 I C -0.538 175.520 176.117 -0.099 0.000 1.021 57 I CA -0.449 60.707 61.300 -0.239 0.000 1.224 57 I CB 0.899 38.572 38.000 -0.545 0.000 1.376 57 I HN 0.389 nan 8.210 nan 0.000 0.470 58 I N 7.558 128.109 120.570 -0.032 0.000 2.395 58 I HA 0.239 4.405 4.170 -0.006 0.000 0.289 58 I C 0.102 176.223 176.117 0.005 0.000 1.023 58 I CA -0.430 60.872 61.300 0.004 0.000 1.350 58 I CB 1.306 39.310 38.000 0.006 0.000 1.409 58 I HN 0.146 nan 8.210 nan 0.000 0.507 59 V N 7.351 127.261 119.914 -0.006 0.000 2.409 59 V HA 0.318 4.435 4.120 -0.006 0.000 0.290 59 V C 0.188 176.119 176.094 -0.272 0.000 1.017 59 V CA -0.985 61.294 62.300 -0.035 0.000 0.841 59 V CB 1.620 33.521 31.823 0.128 0.000 1.003 59 V HN 0.618 nan 8.190 nan 0.000 0.426 60 K N 3.112 123.370 120.400 -0.237 0.000 2.172 60 K HA 0.804 5.121 4.320 -0.006 0.000 0.276 60 K C 0.340 176.705 176.600 -0.393 0.000 1.013 60 K CA -0.187 55.904 56.287 -0.328 0.000 0.913 60 K CB 1.926 34.329 32.500 -0.162 0.000 1.055 60 K HN 0.947 nan 8.250 nan 0.000 0.461 61 G N 1.396 109.868 108.800 -0.546 0.000 2.328 61 G HA2 0.121 4.078 3.960 -0.006 0.000 0.295 61 G HA3 0.121 4.078 3.960 -0.006 0.000 0.295 61 G C -1.670 173.199 174.900 -0.051 0.000 1.413 61 G CA -0.708 44.247 45.100 -0.241 0.000 0.817 61 G HN 0.357 nan 8.290 nan 0.000 0.546 62 E N -0.105 120.250 120.200 0.259 0.000 2.221 62 E HA 0.433 4.779 4.350 -0.006 0.000 0.268 62 E C 1.154 178.015 176.600 0.436 0.000 0.933 62 E CA -0.865 55.721 56.400 0.310 0.000 0.809 62 E CB 2.260 32.065 29.700 0.175 0.000 1.190 62 E HN 0.368 nan 8.360 nan 0.000 0.406 63 L N 0.773 122.203 121.223 0.346 0.000 2.353 63 L HA -0.152 4.185 4.340 -0.006 0.000 0.220 63 L C 1.043 177.989 176.870 0.128 0.000 1.133 63 L CA 0.812 55.767 54.840 0.192 0.000 0.798 63 L CB -0.091 42.036 42.059 0.114 0.000 0.922 63 L HN 0.334 nan 8.230 nan 0.000 0.445 64 D N 0.189 120.674 120.400 0.142 0.000 2.363 64 D HA -0.068 4.568 4.640 -0.006 0.000 0.220 64 D C 0.575 176.952 176.300 0.128 0.000 0.994 64 D CA 0.624 54.691 54.000 0.111 0.000 0.890 64 D CB 0.051 40.906 40.800 0.093 0.000 0.906 64 D HN 0.375 nan 8.370 nan 0.000 0.530 65 E N 0.272 120.566 120.200 0.157 0.000 1.892 65 E HA -0.006 4.341 4.350 -0.006 0.000 0.271 65 E C 0.753 177.431 176.600 0.131 0.000 1.146 65 E CA -0.153 56.336 56.400 0.149 0.000 1.096 65 E CB 0.362 30.167 29.700 0.175 0.000 1.155 65 E HN 0.251 nan 8.360 nan 0.000 0.458 66 H N 2.866 121.959 119.070 0.037 0.000 2.319 66 H HA -0.195 4.359 4.556 -0.003 0.000 0.297 66 H C 1.393 176.728 175.328 0.013 0.000 1.097 66 H CA 2.247 58.302 56.048 0.011 0.000 1.285 66 H CB 0.442 30.206 29.762 0.004 0.000 1.368 66 H HN 0.413 nan 8.280 nan 0.000 0.495 67 E N 0.148 120.297 120.200 -0.085 0.000 2.077 67 E HA -0.204 4.143 4.350 -0.006 0.000 0.193 67 E C 2.266 178.805 176.600 -0.102 0.000 0.989 67 E CA 1.095 57.414 56.400 -0.135 0.000 0.800 67 E CB -0.080 29.610 29.700 -0.016 0.000 0.746 67 E HN 0.497 nan 8.360 nan 0.000 0.452 68 K N 1.254 121.645 120.400 -0.015 0.000 2.057 68 K HA -0.161 4.156 4.320 -0.006 0.000 0.207 68 K C 2.201 178.802 176.600 0.002 0.000 1.049 68 K CA 0.975 57.284 56.287 0.036 0.000 0.931 68 K CB -0.075 32.505 32.500 0.132 0.000 0.714 68 K HN 0.072 nan 8.250 nan 0.000 0.440 69 L N 0.613 121.808 121.223 -0.047 0.000 2.046 69 L HA -0.189 4.148 4.340 -0.006 0.000 0.208 69 L C 2.444 179.235 176.870 -0.133 0.000 1.077 69 L CA 0.945 55.725 54.840 -0.099 0.000 0.747 69 L CB -0.445 41.539 42.059 -0.125 0.000 0.896 69 L HN 0.058 nan 8.230 nan 0.000 0.432 70 V N -0.409 119.373 119.914 -0.221 0.000 2.295 70 V HA -0.235 3.881 4.120 -0.006 0.000 0.246 70 V C 2.531 178.551 176.094 -0.123 0.000 1.049 70 V CA 1.622 63.799 62.300 -0.204 0.000 1.024 70 V CB -0.466 31.182 31.823 -0.292 0.000 0.648 70 V HN 0.426 nan 8.190 nan 0.000 0.447 71 E N -0.221 119.919 120.200 -0.099 0.000 2.153 71 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 71 E C 2.046 178.605 176.600 -0.069 0.000 0.988 71 E CA 0.957 57.319 56.400 -0.065 0.000 0.811 71 E CB -0.364 29.313 29.700 -0.037 0.000 0.746 71 E HN 0.477 nan 8.360 nan 0.000 0.466 72 L N 0.376 121.556 121.223 -0.070 0.000 2.072 72 L HA -0.066 4.270 4.340 -0.006 0.000 0.205 72 L C 2.096 178.873 176.870 -0.155 0.000 1.079 72 L CA 1.367 56.145 54.840 -0.104 0.000 0.752 72 L CB -0.402 41.623 42.059 -0.056 0.000 0.906 72 L HN 0.001 nan 8.230 nan 0.000 0.436 73 M N -0.402 119.130 119.600 -0.113 0.000 2.149 73 M HA -0.227 4.250 4.480 -0.006 0.000 0.261 73 M C 2.118 178.356 176.300 -0.103 0.000 1.064 73 M CA 1.564 56.803 55.300 -0.103 0.000 1.102 73 M CB -1.050 31.498 32.600 -0.086 0.000 1.369 73 M HN 0.269 nan 8.290 nan 0.000 0.408 74 K N 0.118 120.462 120.400 -0.093 0.000 2.360 74 K HA -0.126 4.191 4.320 -0.006 0.000 0.201 74 K C 1.664 178.215 176.600 -0.082 0.000 1.046 74 K CA 0.851 57.094 56.287 -0.073 0.000 0.945 74 K CB -0.006 32.459 32.500 -0.058 0.000 0.750 74 K HN 0.409 nan 8.250 nan 0.000 0.464 75 K N 0.486 120.807 120.400 -0.132 0.000 2.361 75 K HA 0.040 4.357 4.320 -0.006 0.000 0.194 75 K C 0.675 177.160 176.600 -0.192 0.000 1.032 75 K CA 0.156 56.349 56.287 -0.155 0.000 1.048 75 K CB 0.685 33.057 32.500 -0.213 0.000 0.842 75 K HN 0.005 nan 8.250 nan 0.000 0.526 76 V N -2.291 117.507 119.914 -0.193 0.000 3.204 76 V HA 0.359 4.475 4.120 -0.006 0.000 0.316 76 V C -0.160 175.904 176.094 -0.049 0.000 1.160 76 V CA -0.766 61.450 62.300 -0.140 0.000 1.044 76 V CB 1.890 33.596 31.823 -0.196 0.000 1.136 76 V HN -0.118 nan 8.190 nan 0.000 0.455 77 D N -0.297 120.100 120.400 -0.005 0.000 2.531 77 D HA 0.251 4.887 4.640 -0.006 0.000 0.263 77 D C 0.127 176.447 176.300 0.033 0.000 1.057 77 D CA 0.761 54.771 54.000 0.017 0.000 0.909 77 D CB 1.556 42.377 40.800 0.034 0.000 1.236 77 D HN 0.387 nan 8.370 nan 0.000 0.494 78 V N 1.733 121.672 119.914 0.041 0.000 2.604 78 V HA 0.426 4.542 4.120 -0.006 0.000 0.305 78 V C -0.252 175.907 176.094 0.108 0.000 1.043 78 V CA -0.772 61.570 62.300 0.071 0.000 0.888 78 V CB 2.844 34.688 31.823 0.035 0.000 0.995 78 V HN -0.211 nan 8.190 nan 0.000 0.429 79 V N 5.717 125.754 119.914 0.205 0.000 2.531 79 V HA 0.575 4.691 4.120 -0.006 0.000 0.301 79 V C -0.509 175.848 176.094 0.439 0.000 1.034 79 V CA -0.368 62.119 62.300 0.311 0.000 0.865 79 V CB 1.852 33.862 31.823 0.311 0.000 0.995 79 V HN 0.690 nan 8.190 nan 0.000 0.424 80 I N 3.213 124.007 120.570 0.374 0.000 2.498 80 I HA 0.494 4.661 4.170 -0.006 0.000 0.290 80 I C -0.189 176.184 176.117 0.426 0.000 1.032 80 I CA -0.340 61.163 61.300 0.339 0.000 1.073 80 I CB 2.258 40.395 38.000 0.228 0.000 1.251 80 I HN 0.593 nan 8.210 nan 0.000 0.426 81 S N 4.448 120.389 115.700 0.402 0.000 2.456 81 S HA 0.713 5.179 4.470 -0.006 0.000 0.316 81 S C 0.046 174.866 174.600 0.366 0.000 1.089 81 S CA -0.342 58.098 58.200 0.400 0.000 1.101 81 S CB 1.347 64.747 63.200 0.333 0.000 0.995 81 S HN 0.717 nan 8.310 nan 0.000 0.468 82 A N 5.922 128.918 122.820 0.294 0.000 2.749 82 A HA 0.445 4.761 4.320 -0.006 0.000 0.299 82 A C 0.155 177.850 177.584 0.185 0.000 1.105 82 A CA -0.443 51.724 52.037 0.217 0.000 0.987 82 A CB -0.176 18.860 19.000 0.061 0.000 1.180 82 A HN 0.761 nan 8.150 nan 0.000 0.528 83 L N 0.267 121.605 121.223 0.191 0.000 2.464 83 L HA 0.431 4.768 4.340 -0.006 0.000 0.264 83 L C 1.071 177.988 176.870 0.078 0.000 1.199 83 L CA -0.379 54.548 54.840 0.145 0.000 0.818 83 L CB 0.847 42.992 42.059 0.142 0.000 1.102 83 L HN 0.417 nan 8.230 nan 0.000 0.473 84 A N 1.372 124.227 122.820 0.058 0.000 2.272 84 A HA 0.315 4.632 4.320 -0.006 0.000 0.275 84 A C 0.877 178.492 177.584 0.052 0.000 1.096 84 A CA -0.264 51.766 52.037 -0.011 0.000 0.822 84 A CB 0.095 19.101 19.000 0.010 0.000 1.088 84 A HN 0.716 nan 8.150 nan 0.000 0.495 85 F N 0.173 120.167 119.950 0.073 0.000 2.115 85 F HA -0.179 4.343 4.527 -0.008 0.000 0.300 85 F C -0.427 175.433 175.800 0.099 0.000 1.092 85 F CA 2.350 60.416 58.000 0.109 0.000 1.245 85 F CB -0.983 38.131 39.000 0.191 0.000 0.995 85 F HN 0.410 nan 8.300 nan 0.000 0.481 86 P HA -0.146 nan 4.420 nan 0.000 0.225 86 P C 0.586 177.976 177.300 0.150 0.000 1.148 86 P CA 1.232 64.445 63.100 0.190 0.000 0.779 86 P CB 0.037 31.827 31.700 0.149 0.000 0.780 87 Q N -1.750 118.138 119.800 0.147 0.000 2.188 87 Q HA 0.156 4.493 4.340 -0.006 0.000 0.212 87 Q C 1.465 177.535 176.000 0.117 0.000 0.846 87 Q CA -0.107 55.769 55.803 0.121 0.000 0.989 87 Q CB -0.383 28.423 28.738 0.113 0.000 1.114 87 Q HN 0.124 nan 8.270 nan 0.000 0.488 88 I N 0.013 120.667 120.570 0.140 0.000 2.127 88 I HA -0.266 3.901 4.170 -0.006 0.000 0.241 88 I C 1.640 177.819 176.117 0.104 0.000 1.075 88 I CA 1.640 63.010 61.300 0.117 0.000 1.334 88 I CB -0.742 37.349 38.000 0.152 0.000 1.040 88 I HN 0.335 nan 8.210 nan 0.000 0.405 89 L N 0.060 121.372 121.223 0.148 0.000 2.478 89 L HA -0.105 4.231 4.340 -0.006 0.000 0.223 89 L C 1.666 178.686 176.870 0.250 0.000 1.140 89 L CA 0.513 55.503 54.840 0.250 0.000 0.842 89 L CB -0.528 41.665 42.059 0.223 0.000 0.953 89 L HN 0.224 nan 8.230 nan 0.000 0.452 90 D N 0.158 120.642 120.400 0.141 0.000 2.348 90 D HA -0.136 4.500 4.640 -0.006 0.000 0.216 90 D C 1.940 178.272 176.300 0.053 0.000 0.970 90 D CA 0.715 54.777 54.000 0.103 0.000 0.889 90 D CB 0.133 40.981 40.800 0.080 0.000 0.912 90 D HN 0.457 nan 8.370 nan 0.000 0.524 91 Q N -0.665 119.150 119.800 0.025 0.000 2.437 91 Q HA -0.074 4.263 4.340 -0.006 0.000 0.210 91 Q C 1.486 177.411 176.000 -0.126 0.000 0.972 91 Q CA 0.397 56.156 55.803 -0.073 0.000 0.903 91 Q CB -0.072 28.639 28.738 -0.045 0.000 0.967 91 Q HN 0.328 nan 8.270 nan 0.000 0.486 92 F N 0.916 120.841 119.950 -0.042 0.000 2.365 92 F HA -0.135 4.394 4.527 0.002 0.000 0.300 92 F C 1.906 177.655 175.800 -0.085 0.000 1.090 92 F CA 1.021 58.990 58.000 -0.052 0.000 1.408 92 F CB 0.206 39.184 39.000 -0.036 0.000 1.060 92 F HN -0.027 nan 8.300 nan 0.000 0.534 93 K N 0.054 120.488 120.400 0.058 0.000 2.103 93 K HA -0.060 4.256 4.320 -0.006 0.000 0.204 93 K C 1.938 178.468 176.600 -0.116 0.000 1.052 93 K CA 1.173 57.457 56.287 -0.005 0.000 0.945 93 K CB -0.133 32.361 32.500 -0.011 0.000 0.722 93 K HN 0.264 nan 8.250 nan 0.000 0.443 94 I N 0.906 121.311 120.570 -0.274 0.000 2.252 94 I HA -0.246 3.920 4.170 -0.006 0.000 0.245 94 I C 2.261 178.133 176.117 -0.408 0.000 1.102 94 I CA 0.658 61.670 61.300 -0.480 0.000 1.385 94 I CB -0.135 37.429 38.000 -0.726 0.000 1.064 94 I HN 0.090 nan 8.210 nan 0.000 0.414 95 L N 1.108 122.115 121.223 -0.359 0.000 2.083 95 L HA -0.215 4.122 4.340 -0.006 0.000 0.209 95 L C 2.351 179.137 176.870 -0.140 0.000 1.083 95 L CA 1.909 56.557 54.840 -0.320 0.000 0.752 95 L CB -0.630 41.285 42.059 -0.239 0.000 0.899 95 L HN 0.157 nan 8.230 nan 0.000 0.433 96 E N -0.275 119.900 120.200 -0.041 0.000 2.077 96 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 96 E C 2.119 178.764 176.600 0.075 0.000 0.989 96 E CA 1.484 57.904 56.400 0.034 0.000 0.800 96 E CB -0.311 29.413 29.700 0.040 0.000 0.746 96 E HN 0.539 nan 8.360 nan 0.000 0.452 97 A N 0.360 123.202 122.820 0.037 0.000 1.930 97 A HA -0.097 4.219 4.320 -0.006 0.000 0.217 97 A C 2.308 179.845 177.584 -0.078 0.000 1.175 97 A CA 1.256 53.282 52.037 -0.020 0.000 0.627 97 A CB -0.608 18.328 19.000 -0.105 0.000 0.815 97 A HN 0.348 nan 8.150 nan 0.000 0.443 98 I N -0.425 120.062 120.570 -0.138 0.000 2.179 98 I HA -0.294 3.872 4.170 -0.006 0.000 0.242 98 I C 2.457 178.527 176.117 -0.078 0.000 1.088 98 I CA 1.680 62.891 61.300 -0.148 0.000 1.357 98 I CB -0.294 37.541 38.000 -0.275 0.000 1.051 98 I HN 0.315 nan 8.210 nan 0.000 0.409 99 K N 0.265 120.632 120.400 -0.055 0.000 2.057 99 K HA -0.141 4.176 4.320 -0.006 0.000 0.207 99 K C 2.019 178.620 176.600 0.001 0.000 1.049 99 K CA 1.318 57.596 56.287 -0.015 0.000 0.931 99 K CB -0.233 32.269 32.500 0.004 0.000 0.714 99 K HN 0.165 nan 8.250 nan 0.000 0.440 100 V N 1.307 121.231 119.914 0.016 0.000 2.307 100 V HA -0.232 3.885 4.120 -0.006 0.000 0.245 100 V C 2.364 178.453 176.094 -0.009 0.000 1.045 100 V CA 1.990 64.304 62.300 0.023 0.000 1.024 100 V CB -0.701 31.161 31.823 0.065 0.000 0.651 100 V HN 0.354 nan 8.190 nan 0.000 0.449 101 A N -0.343 122.456 122.820 -0.034 0.000 1.877 101 A HA 0.077 4.393 4.320 -0.006 0.000 0.216 101 A C 2.352 179.920 177.584 -0.027 0.000 1.186 101 A CA 2.189 54.201 52.037 -0.042 0.000 0.620 101 A CB -1.078 17.886 19.000 -0.060 0.000 0.822 101 A HN 1.311 nan 8.150 nan 0.000 0.443 102 G N -0.438 108.348 108.800 -0.024 0.000 2.184 102 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.264 102 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.264 102 G C 0.591 175.485 174.900 -0.011 0.000 0.975 102 G CA 0.965 46.057 45.100 -0.013 0.000 0.642 102 G HN 0.980 nan 8.290 nan 0.000 0.536 103 N N 0.091 118.780 118.700 -0.017 0.000 2.236 103 N HA 0.139 4.875 4.740 -0.006 0.000 0.196 103 N C 0.698 176.204 175.510 -0.006 0.000 1.114 103 N CA -0.178 52.865 53.050 -0.012 0.000 0.859 103 N CB 0.491 38.968 38.487 -0.017 0.000 0.982 103 N HN 0.291 nan 8.380 nan 0.000 0.493 104 I N 2.212 122.777 120.570 -0.008 0.000 2.668 104 I HA -0.004 4.162 4.170 -0.006 0.000 0.285 104 I C 1.310 177.443 176.117 0.027 0.000 1.168 104 I CA 0.183 61.487 61.300 0.008 0.000 1.424 104 I CB 0.812 38.812 38.000 -0.001 0.000 1.377 104 I HN -0.009 nan 8.210 nan 0.000 0.560 105 K N 5.153 125.574 120.400 0.035 0.000 2.323 105 K HA 0.124 4.441 4.320 -0.006 0.000 0.197 105 K C 0.603 177.231 176.600 0.046 0.000 1.043 105 K CA 0.288 56.595 56.287 0.033 0.000 0.997 105 K CB 0.188 32.704 32.500 0.027 0.000 0.807 105 K HN 0.438 nan 8.250 nan 0.000 0.497 106 R N -0.562 119.988 120.500 0.083 0.000 2.579 106 R HA 0.305 4.641 4.340 -0.006 0.000 0.260 106 R C -2.161 174.278 176.300 0.232 0.000 1.103 106 R CA -0.439 55.728 56.100 0.113 0.000 0.942 106 R CB 0.856 31.197 30.300 0.068 0.000 1.251 106 R HN -0.001 nan 8.270 nan 0.000 0.450 107 F N 5.102 125.095 119.950 0.072 0.000 2.518 107 F HA 0.599 5.121 4.527 -0.008 0.000 0.323 107 F C -1.534 174.344 175.800 0.131 0.000 1.129 107 F CA -1.204 56.853 58.000 0.095 0.000 0.920 107 F CB 1.173 40.222 39.000 0.081 0.000 1.160 107 F HN 0.367 nan 8.300 nan 0.000 0.440 108 L N 8.753 129.820 121.223 -0.261 0.000 2.295 108 L HA 0.476 4.813 4.340 -0.006 0.000 0.281 108 L C -2.164 174.292 176.870 -0.690 0.000 1.018 108 L CA -1.990 52.651 54.840 -0.333 0.000 0.841 108 L CB 1.164 43.234 42.059 0.019 0.000 1.218 108 L HN 0.397 nan 8.230 nan 0.000 0.424 109 P HA 0.053 nan 4.420 nan 0.000 0.274 109 P C -0.216 176.886 177.300 -0.329 0.000 1.256 109 P CA -0.526 62.168 63.100 -0.676 0.000 0.795 109 P CB 0.922 32.291 31.700 -0.551 0.000 1.038 110 S N 0.882 116.511 115.700 -0.119 0.000 3.517 110 S HA 0.064 4.531 4.470 -0.006 0.000 0.284 110 S C 0.419 174.935 174.600 -0.141 0.000 1.260 110 S CA -0.252 57.968 58.200 0.035 0.000 0.975 110 S CB -1.358 61.921 63.200 0.133 0.000 1.540 110 S HN 0.235 nan 8.310 nan 0.000 0.506 111 D N 2.762 122.883 120.400 -0.465 0.000 2.733 111 D HA 0.188 4.825 4.640 -0.006 0.000 0.262 111 D C 0.315 176.480 176.300 -0.225 0.000 1.497 111 D CA 0.096 53.868 54.000 -0.380 0.000 1.101 111 D CB -0.415 40.101 40.800 -0.473 0.000 1.014 111 D HN 0.619 nan 8.370 nan 0.000 0.319 112 F N 0.410 120.359 119.950 -0.002 0.000 3.067 112 F HA -0.153 4.369 4.527 -0.007 0.000 0.279 112 F C 0.967 176.789 175.800 0.037 0.000 0.945 112 F CA 0.229 58.282 58.000 0.088 0.000 0.948 112 F CB -1.411 37.738 39.000 0.247 0.000 0.898 112 F HN 0.248 nan 8.300 nan 0.000 0.746 113 G N -0.892 107.943 108.800 0.058 0.000 3.159 113 G HA2 0.539 4.496 3.960 -0.006 0.000 0.150 113 G HA3 0.539 4.496 3.960 -0.006 0.000 0.150 113 G C -0.240 174.679 174.900 0.031 0.000 1.193 113 G CA -0.019 45.097 45.100 0.026 0.000 1.177 113 G HN 0.655 nan 8.290 nan 0.000 0.635 114 V N -1.058 118.886 119.914 0.049 0.000 3.185 114 V HA 0.615 4.731 4.120 -0.006 0.000 0.305 114 V C 0.148 176.227 176.094 -0.024 0.000 1.090 114 V CA -0.487 61.838 62.300 0.042 0.000 1.107 114 V CB 1.601 33.471 31.823 0.077 0.000 1.061 114 V HN 0.484 nan 8.190 nan 0.000 0.480 115 E N 2.509 122.682 120.200 -0.045 0.000 1.924 115 E HA 0.087 4.433 4.350 -0.006 0.000 0.261 115 E C 1.314 177.810 176.600 -0.173 0.000 1.088 115 E CA -0.047 56.272 56.400 -0.136 0.000 0.909 115 E CB 0.577 30.136 29.700 -0.235 0.000 1.112 115 E HN 0.937 nan 8.360 nan 0.000 0.425 116 E N 2.550 122.643 120.200 -0.178 0.000 2.331 116 E HA -0.217 4.130 4.350 -0.006 0.000 0.199 116 E C 0.025 176.508 176.600 -0.195 0.000 1.008 116 E CA 0.844 57.123 56.400 -0.201 0.000 0.843 116 E CB 0.215 29.777 29.700 -0.230 0.000 0.761 116 E HN 0.258 nan 8.360 nan 0.000 0.507 117 D N 1.203 121.486 120.400 -0.194 0.000 2.349 117 D HA -0.015 4.621 4.640 -0.006 0.000 0.224 117 D C 1.519 177.726 176.300 -0.154 0.000 1.029 117 D CA 0.467 54.368 54.000 -0.164 0.000 0.879 117 D CB 0.114 40.829 40.800 -0.143 0.000 0.906 117 D HN 0.504 nan 8.370 nan 0.000 0.528 118 R N -0.054 120.332 120.500 -0.191 0.000 2.541 118 R HA 0.200 4.537 4.340 -0.006 0.000 0.332 118 R C 0.199 176.408 176.300 -0.153 0.000 0.951 118 R CA -0.222 55.762 56.100 -0.194 0.000 1.136 118 R CB -0.100 30.013 30.300 -0.313 0.000 1.449 118 R HN 0.042 nan 8.270 nan 0.000 0.531 119 I N -2.047 118.443 120.570 -0.133 0.000 2.828 119 I HA 0.592 4.758 4.170 -0.006 0.000 0.302 119 I C -1.497 174.568 176.117 -0.088 0.000 1.101 119 I CA -1.151 60.102 61.300 -0.078 0.000 1.031 119 I CB 2.388 40.366 38.000 -0.036 0.000 1.231 119 I HN -0.052 nan 8.210 nan 0.000 0.427 120 N N 2.109 120.775 118.700 -0.057 0.000 2.328 120 N HA 0.924 5.661 4.740 -0.006 0.000 0.299 120 N C -1.134 174.356 175.510 -0.034 0.000 1.179 120 N CA -0.737 52.270 53.050 -0.071 0.000 0.793 120 N CB 2.231 40.684 38.487 -0.058 0.000 1.366 120 N HN 1.013 nan 8.380 nan 0.000 0.493 121 A N 0.395 123.185 122.820 -0.050 0.000 2.504 121 A HA 0.638 4.955 4.320 -0.006 0.000 0.285 121 A C -1.105 176.463 177.584 -0.026 0.000 1.261 121 A CA -0.657 51.393 52.037 0.021 0.000 0.741 121 A CB 0.544 19.631 19.000 0.145 0.000 1.327 121 A HN 0.528 nan 8.150 nan 0.000 0.441 122 L N 0.561 121.764 121.223 -0.034 0.000 2.461 122 L HA 0.163 4.500 4.340 -0.006 0.000 0.272 122 L C -1.450 175.382 176.870 -0.064 0.000 1.197 122 L CA -1.288 53.494 54.840 -0.097 0.000 0.836 122 L CB 0.399 42.352 42.059 -0.177 0.000 1.105 122 L HN 0.529 nan 8.230 nan 0.000 0.477 123 P HA -0.213 nan 4.420 nan 0.000 0.222 123 P C -1.434 175.821 177.300 -0.075 0.000 1.157 123 P CA 1.830 64.885 63.100 -0.076 0.000 0.905 123 P CB -0.667 30.990 31.700 -0.071 0.000 0.792 124 P HA -0.165 nan 4.420 nan 0.000 0.215 124 P C 1.478 178.743 177.300 -0.058 0.000 1.153 124 P CA 1.143 64.192 63.100 -0.085 0.000 0.853 124 P CB -0.401 31.233 31.700 -0.111 0.000 0.788 125 F N 0.482 120.295 119.950 -0.229 0.000 2.317 125 F HA 0.028 4.551 4.527 -0.007 0.000 0.293 125 F C 2.128 177.807 175.800 -0.201 0.000 1.085 125 F CA 0.742 58.587 58.000 -0.257 0.000 1.390 125 F CB -0.679 38.190 39.000 -0.219 0.000 1.077 125 F HN -0.201 nan 8.300 nan 0.000 0.517 126 E N 0.856 120.944 120.200 -0.188 0.000 2.085 126 E HA -0.180 4.166 4.350 -0.006 0.000 0.194 126 E C 2.174 178.630 176.600 -0.241 0.000 0.994 126 E CA 1.601 57.844 56.400 -0.262 0.000 0.801 126 E CB -0.563 29.045 29.700 -0.152 0.000 0.743 126 E HN 0.334 nan 8.360 nan 0.000 0.453 127 A N 0.195 122.910 122.820 -0.174 0.000 1.972 127 A HA -0.117 4.200 4.320 -0.006 0.000 0.219 127 A C 2.288 179.776 177.584 -0.159 0.000 1.169 127 A CA 1.380 53.334 52.037 -0.139 0.000 0.635 127 A CB -0.563 18.376 19.000 -0.103 0.000 0.810 127 A HN 0.347 nan 8.150 nan 0.000 0.446 128 L N -0.227 120.858 121.223 -0.230 0.000 2.068 128 L HA -0.082 4.255 4.340 -0.006 0.000 0.204 128 L C 2.551 179.298 176.870 -0.204 0.000 1.076 128 L CA 1.431 56.126 54.840 -0.241 0.000 0.753 128 L CB -0.566 41.203 42.059 -0.483 0.000 0.910 128 L HN 0.627 nan 8.230 nan 0.000 0.439 129 I N -2.477 117.861 120.570 -0.388 0.000 2.614 129 I HA -0.162 4.005 4.170 -0.006 0.000 0.258 129 I C 2.279 178.263 176.117 -0.222 0.000 1.189 129 I CA 1.101 62.203 61.300 -0.331 0.000 1.462 129 I CB -0.393 37.274 38.000 -0.556 0.000 1.092 129 I HN 0.181 nan 8.210 nan 0.000 0.442 130 E N 2.198 122.280 120.200 -0.197 0.000 2.150 130 E HA -0.173 4.174 4.350 -0.006 0.000 0.193 130 E C 2.240 178.787 176.600 -0.089 0.000 0.985 130 E CA 1.338 57.656 56.400 -0.137 0.000 0.814 130 E CB -0.142 29.489 29.700 -0.116 0.000 0.752 130 E HN 0.476 nan 8.360 nan 0.000 0.466 131 R N 0.143 120.606 120.500 -0.063 0.000 2.092 131 R HA -0.015 4.321 4.340 -0.006 0.000 0.231 131 R C 2.343 178.628 176.300 -0.024 0.000 1.119 131 R CA 1.569 57.667 56.100 -0.003 0.000 0.970 131 R CB -0.143 30.179 30.300 0.036 0.000 0.864 131 R HN 0.110 nan 8.270 nan 0.000 0.440 132 K N 0.265 120.628 120.400 -0.061 0.000 2.148 132 K HA -0.092 4.225 4.320 -0.006 0.000 0.204 132 K C 2.126 178.605 176.600 -0.201 0.000 1.050 132 K CA 1.040 57.253 56.287 -0.123 0.000 0.942 132 K CB -0.038 32.387 32.500 -0.124 0.000 0.724 132 K HN 0.152 nan 8.250 nan 0.000 0.446 133 R N 0.501 120.893 120.500 -0.181 0.000 2.092 133 R HA -0.015 4.322 4.340 -0.006 0.000 0.231 133 R C 2.333 178.546 176.300 -0.146 0.000 1.119 133 R CA 1.326 57.307 56.100 -0.199 0.000 0.970 133 R CB -0.234 29.970 30.300 -0.160 0.000 0.864 133 R HN 0.188 nan 8.270 nan 0.000 0.440 134 M N 0.193 119.751 119.600 -0.070 0.000 2.108 134 M HA -0.187 4.290 4.480 -0.006 0.000 0.261 134 M C 2.069 178.367 176.300 -0.004 0.000 1.066 134 M CA 1.416 56.732 55.300 0.026 0.000 1.107 134 M CB -0.193 32.484 32.600 0.128 0.000 1.356 134 M HN 0.093 nan 8.290 nan 0.000 0.406 135 I N 0.117 120.603 120.570 -0.140 0.000 2.179 135 I HA -0.252 3.915 4.170 -0.006 0.000 0.242 135 I C 2.409 178.381 176.117 -0.242 0.000 1.088 135 I CA 1.657 62.767 61.300 -0.317 0.000 1.357 135 I CB -1.135 36.687 38.000 -0.298 0.000 1.051 135 I HN 0.340 nan 8.210 nan 0.000 0.409 136 R N 0.150 120.474 120.500 -0.294 0.000 2.083 136 R HA -0.144 4.192 4.340 -0.006 0.000 0.237 136 R C 2.350 178.554 176.300 -0.161 0.000 1.137 136 R CA 1.034 56.922 56.100 -0.353 0.000 0.951 136 R CB -0.254 29.654 30.300 -0.652 0.000 0.851 136 R HN 0.292 nan 8.270 nan 0.000 0.434 137 R N 0.361 120.791 120.500 -0.116 0.000 2.096 137 R HA -0.044 4.293 4.340 -0.006 0.000 0.235 137 R C 2.122 178.425 176.300 0.006 0.000 1.127 137 R CA 1.457 57.532 56.100 -0.042 0.000 0.968 137 R CB -0.735 29.553 30.300 -0.020 0.000 0.861 137 R HN 0.262 nan 8.270 nan 0.000 0.440 138 A N 0.897 123.731 122.820 0.022 0.000 1.930 138 A HA -0.054 4.262 4.320 -0.006 0.000 0.217 138 A C 2.309 179.920 177.584 0.044 0.000 1.175 138 A CA 0.888 52.972 52.037 0.078 0.000 0.627 138 A CB -0.389 18.695 19.000 0.139 0.000 0.815 138 A HN 0.175 nan 8.150 nan 0.000 0.443 139 I N -0.348 120.230 120.570 0.014 0.000 2.226 139 I HA -0.271 3.896 4.170 -0.006 0.000 0.245 139 I C 2.472 178.635 176.117 0.077 0.000 1.100 139 I CA 1.707 63.050 61.300 0.072 0.000 1.374 139 I CB -0.391 37.669 38.000 0.101 0.000 1.057 139 I HN 0.420 nan 8.210 nan 0.000 0.413 140 E N 0.435 120.651 120.200 0.027 0.000 2.072 140 E HA -0.268 4.078 4.350 -0.006 0.000 0.191 140 E C 2.056 178.698 176.600 0.070 0.000 0.985 140 E CA 1.127 57.563 56.400 0.061 0.000 0.801 140 E CB -0.131 29.584 29.700 0.024 0.000 0.750 140 E HN 0.451 nan 8.360 nan 0.000 0.452 141 E N 0.650 120.882 120.200 0.053 0.000 2.153 141 E HA -0.170 4.176 4.350 -0.006 0.000 0.194 141 E C 1.555 178.188 176.600 0.055 0.000 0.988 141 E CA 1.066 57.496 56.400 0.051 0.000 0.811 141 E CB -0.009 29.721 29.700 0.051 0.000 0.746 141 E HN 0.219 nan 8.360 nan 0.000 0.466 142 A N 0.321 123.179 122.820 0.064 0.000 2.275 142 A HA 0.095 4.412 4.320 -0.006 0.000 0.212 142 A C 0.351 177.974 177.584 0.065 0.000 1.201 142 A CA 0.430 52.503 52.037 0.059 0.000 0.843 142 A CB -0.449 18.585 19.000 0.058 0.000 0.873 142 A HN 0.515 nan 8.150 nan 0.000 0.492 143 N N -0.514 118.235 118.700 0.082 0.000 2.735 143 N HA -0.129 4.607 4.740 -0.006 0.000 0.248 143 N C -0.636 174.934 175.510 0.100 0.000 1.083 143 N CA 0.301 53.405 53.050 0.089 0.000 0.703 143 N CB -0.918 37.603 38.487 0.057 0.000 1.005 143 N HN 0.348 nan 8.380 nan 0.000 0.550 144 I N 1.425 122.077 120.570 0.138 0.000 2.416 144 I HA 0.183 4.350 4.170 -0.006 0.000 0.288 144 I C -1.510 174.732 176.117 0.209 0.000 1.051 144 I CA -2.196 59.194 61.300 0.150 0.000 1.375 144 I CB 0.043 38.143 38.000 0.167 0.000 1.407 144 I HN -0.054 nan 8.210 nan 0.000 0.516 145 P HA 0.111 nan 4.420 nan 0.000 0.267 145 P C -1.300 176.059 177.300 0.098 0.000 1.205 145 P CA 0.421 63.538 63.100 0.028 0.000 0.765 145 P CB 0.275 31.976 31.700 0.000 0.000 0.828 146 Y N -0.372 119.883 120.300 -0.074 0.000 2.677 146 Y HA 0.831 5.379 4.550 -0.004 0.000 0.334 146 Y C -1.060 174.691 175.900 -0.249 0.000 1.154 146 Y CA -1.205 56.806 58.100 -0.147 0.000 1.070 146 Y CB 0.847 39.151 38.460 -0.259 0.000 1.294 146 Y HN 0.228 nan 8.280 nan 0.000 0.475 147 T N 1.419 115.972 114.554 -0.002 0.000 3.071 147 T HA 0.359 4.705 4.350 -0.006 0.000 0.311 147 T C -1.819 172.928 174.700 0.078 0.000 1.042 147 T CA -0.665 61.412 62.100 -0.039 0.000 1.028 147 T CB 0.430 69.299 68.868 0.002 0.000 1.068 147 T HN 0.631 nan 8.240 nan 0.000 0.451 148 Y N 1.844 122.187 120.300 0.071 0.000 2.369 148 Y HA 0.518 5.066 4.550 -0.005 0.000 0.337 148 Y C 0.161 175.966 175.900 -0.157 0.000 0.961 148 Y CA -1.167 56.871 58.100 -0.104 0.000 1.186 148 Y CB 1.181 39.588 38.460 -0.087 0.000 1.139 148 Y HN 0.269 nan 8.280 nan 0.000 0.494 149 V N 3.317 123.137 119.914 -0.155 0.000 2.383 149 V HA 0.133 4.249 4.120 -0.006 0.000 0.275 149 V C 0.067 175.977 176.094 -0.306 0.000 1.036 149 V CA -0.402 61.746 62.300 -0.253 0.000 0.889 149 V CB 1.510 33.185 31.823 -0.247 0.000 0.985 149 V HN 0.749 nan 8.190 nan 0.000 0.459 150 S N 4.188 119.751 115.700 -0.228 0.000 2.466 150 S HA 0.517 4.983 4.470 -0.006 0.000 0.313 150 S C 0.939 175.430 174.600 -0.182 0.000 1.078 150 S CA 0.007 58.129 58.200 -0.130 0.000 1.115 150 S CB 0.887 64.077 63.200 -0.017 0.000 1.006 150 S HN 0.925 nan 8.310 nan 0.000 0.487 151 A N 4.884 127.661 122.820 -0.071 0.000 2.251 151 A HA 0.244 4.561 4.320 -0.006 0.000 0.209 151 A C 1.070 178.814 177.584 0.266 0.000 1.187 151 A CA -0.059 52.026 52.037 0.080 0.000 0.823 151 A CB -0.485 18.787 19.000 0.454 0.000 0.846 151 A HN 0.870 nan 8.150 nan 0.000 0.486 152 N N -1.459 117.343 118.700 0.171 0.000 1.870 152 N HA -0.176 4.560 4.740 -0.006 0.000 0.135 152 N C -0.057 175.570 175.510 0.195 0.000 0.856 152 N CA 1.360 54.502 53.050 0.154 0.000 0.877 152 N CB -1.417 37.163 38.487 0.156 0.000 0.915 152 N HN 0.418 nan 8.380 nan 0.000 0.658 153 C N 1.611 121.029 119.300 0.196 0.000 2.593 153 C HA 0.328 4.785 4.460 -0.006 0.000 0.409 153 C C 0.660 176.009 174.990 0.599 0.000 1.304 153 C CA -0.494 58.678 59.018 0.256 0.000 2.007 153 C CB -1.354 26.457 27.740 0.119 0.000 2.614 153 C HN 0.290 nan 8.230 nan 0.000 0.585 154 F N 2.470 122.701 119.950 0.468 0.000 2.502 154 F HA 0.262 4.786 4.527 -0.006 0.000 0.371 154 F C 1.288 177.420 175.800 0.554 0.000 1.083 154 F CA -0.593 57.673 58.000 0.443 0.000 1.174 154 F CB -0.419 38.811 39.000 0.383 0.000 1.096 154 F HN 0.830 nan 8.300 nan 0.000 0.545 155 A N 2.976 126.184 122.820 0.646 0.000 1.858 155 A HA -0.162 4.155 4.320 -0.006 0.000 0.216 155 A C 2.336 180.243 177.584 0.540 0.000 1.190 155 A CA 2.080 54.449 52.037 0.554 0.000 0.617 155 A CB -0.720 18.558 19.000 0.463 0.000 0.827 155 A HN 0.657 nan 8.150 nan 0.000 0.443 156 S N -1.834 114.237 115.700 0.618 0.000 2.368 156 S HA -0.165 4.302 4.470 -0.006 0.000 0.225 156 S C 1.796 176.732 174.600 0.560 0.000 1.030 156 S CA 1.429 60.046 58.200 0.694 0.000 0.999 156 S CB -0.599 62.982 63.200 0.635 0.000 0.844 156 S HN 0.642 nan 8.310 nan 0.000 0.459 157 Y N 1.018 121.568 120.300 0.416 0.000 2.081 157 Y HA -0.226 4.320 4.550 -0.006 0.000 0.280 157 Y C 1.772 177.640 175.900 -0.054 0.000 1.163 157 Y CA 1.784 59.959 58.100 0.126 0.000 1.135 157 Y CB -0.344 38.125 38.460 0.014 0.000 0.970 157 Y HN 0.234 nan 8.280 nan 0.000 0.498 158 F N -0.940 119.311 119.950 0.502 0.000 2.512 158 F HA -0.040 4.483 4.527 -0.007 0.000 0.296 158 F C 2.057 177.916 175.800 0.098 0.000 1.110 158 F CA 0.557 58.751 58.000 0.324 0.000 1.446 158 F CB -0.169 39.026 39.000 0.326 0.000 1.092 158 F HN 0.031 nan 8.300 nan 0.000 0.554 159 I N -0.130 120.515 120.570 0.125 0.000 2.252 159 I HA -0.284 3.883 4.170 -0.006 0.000 0.245 159 I C 2.168 178.085 176.117 -0.333 0.000 1.102 159 I CA 0.942 62.071 61.300 -0.284 0.000 1.385 159 I CB -0.365 37.168 38.000 -0.778 0.000 1.064 159 I HN 0.129 nan 8.210 nan 0.000 0.414 160 N N 0.250 118.893 118.700 -0.094 0.000 2.084 160 N HA -0.235 4.502 4.740 -0.006 0.000 0.190 160 N C 1.880 177.380 175.510 -0.016 0.000 1.030 160 N CA 1.487 54.567 53.050 0.051 0.000 0.849 160 N CB -0.363 38.263 38.487 0.232 0.000 1.012 160 N HN 0.335 nan 8.380 nan 0.000 0.423 161 Y N 1.502 121.727 120.300 -0.125 0.000 2.200 161 Y HA -0.037 4.510 4.550 -0.005 0.000 0.290 161 Y C 2.257 178.117 175.900 -0.066 0.000 1.137 161 Y CA 1.307 59.348 58.100 -0.099 0.000 1.163 161 Y CB -0.173 38.224 38.460 -0.106 0.000 0.988 161 Y HN -0.017 nan 8.280 nan 0.000 0.518 162 L N -1.002 120.246 121.223 0.043 0.000 2.127 162 L HA -0.129 4.208 4.340 -0.006 0.000 0.203 162 L C 1.907 178.606 176.870 -0.285 0.000 1.080 162 L CA 0.899 55.678 54.840 -0.101 0.000 0.768 162 L CB -0.327 41.645 42.059 -0.145 0.000 0.924 162 L HN 0.218 nan 8.230 nan 0.000 0.444 163 L N -1.250 119.743 121.223 -0.384 0.000 2.513 163 L HA 0.135 4.472 4.340 -0.006 0.000 0.222 163 L C 0.380 176.936 176.870 -0.523 0.000 1.096 163 L CA -0.269 54.246 54.840 -0.541 0.000 0.857 163 L CB 0.019 41.580 42.059 -0.830 0.000 1.026 163 L HN 0.189 nan 8.230 nan 0.000 0.469 164 R N -0.392 119.808 120.500 -0.500 0.000 3.225 164 R HA -0.165 4.171 4.340 -0.006 0.000 0.245 164 R C -1.607 174.274 176.300 -0.697 0.000 0.928 164 R CA 0.508 56.166 56.100 -0.736 0.000 0.632 164 R CB -1.812 28.119 30.300 -0.614 0.000 1.038 164 R HN 0.321 nan 8.270 nan 0.000 0.461 165 P HA -0.214 nan 4.420 nan 0.000 0.218 165 P C 0.966 178.310 177.300 0.073 0.000 1.146 165 P CA 1.591 64.659 63.100 -0.052 0.000 0.813 165 P CB -0.266 31.448 31.700 0.022 0.000 0.778 166 Y N -1.963 118.414 120.300 0.128 0.000 2.471 166 Y HA 0.428 4.975 4.550 -0.006 0.000 0.286 166 Y C 0.407 176.361 175.900 0.090 0.000 1.188 166 Y CA -1.084 57.085 58.100 0.115 0.000 1.286 166 Y CB -0.802 37.707 38.460 0.082 0.000 1.072 166 Y HN -0.176 nan 8.280 nan 0.000 0.517 167 D N 2.667 122.960 120.400 -0.179 0.000 2.344 167 D HA 0.201 4.838 4.640 -0.006 0.000 0.239 167 D C -2.125 174.199 176.300 0.041 0.000 1.064 167 D CA -2.345 51.613 54.000 -0.069 0.000 0.829 167 D CB 2.102 42.778 40.800 -0.207 0.000 1.129 167 D HN 0.029 nan 8.370 nan 0.000 0.506 168 P HA 0.015 nan 4.420 nan 0.000 0.256 168 P C 0.072 177.433 177.300 0.102 0.000 1.335 168 P CA -0.015 63.145 63.100 0.100 0.000 0.808 168 P CB -0.192 31.554 31.700 0.076 0.000 1.305 169 K N -0.152 120.309 120.400 0.101 0.000 2.276 169 K HA 0.094 4.410 4.320 -0.006 0.000 0.259 169 K C -0.021 176.696 176.600 0.195 0.000 1.001 169 K CA -0.193 56.155 56.287 0.101 0.000 0.927 169 K CB 0.730 33.258 32.500 0.047 0.000 0.969 169 K HN -0.243 nan 8.250 nan 0.000 0.490 170 D N 1.046 121.530 120.400 0.140 0.000 2.349 170 D HA 0.045 4.682 4.640 -0.006 0.000 0.214 170 D C -0.448 175.993 176.300 0.235 0.000 1.063 170 D CA 0.547 54.636 54.000 0.148 0.000 0.847 170 D CB 0.393 41.217 40.800 0.039 0.000 0.933 170 D HN 0.537 nan 8.370 nan 0.000 0.513 171 E N -0.087 120.224 120.200 0.185 0.000 2.263 171 E HA 0.634 4.981 4.350 -0.006 0.000 0.264 171 E C -0.346 176.262 176.600 0.014 0.000 0.923 171 E CA -0.587 55.881 56.400 0.113 0.000 0.802 171 E CB 2.692 32.409 29.700 0.030 0.000 1.228 171 E HN -0.109 nan 8.360 nan 0.000 0.417 172 I N 0.885 121.408 120.570 -0.079 0.000 2.619 172 I HA 0.262 4.429 4.170 -0.006 0.000 0.292 172 I C -0.748 175.213 176.117 -0.259 0.000 1.100 172 I CA -0.799 60.357 61.300 -0.240 0.000 1.043 172 I CB 2.494 40.271 38.000 -0.372 0.000 1.239 172 I HN 0.406 nan 8.210 nan 0.000 0.420 173 T N 4.996 119.355 114.554 -0.326 0.000 2.817 173 T HA 0.413 4.759 4.350 -0.006 0.000 0.293 173 T C -0.188 174.139 174.700 -0.620 0.000 0.964 173 T CA -0.301 61.533 62.100 -0.443 0.000 1.085 173 T CB 1.254 69.841 68.868 -0.469 0.000 0.921 173 T HN 0.181 nan 8.240 nan 0.000 0.502 174 V N 4.117 123.626 119.914 -0.675 0.000 2.495 174 V HA 0.366 4.482 4.120 -0.006 0.000 0.298 174 V C -1.043 174.676 176.094 -0.625 0.000 1.031 174 V CA -1.006 60.898 62.300 -0.659 0.000 0.871 174 V CB 1.211 32.532 31.823 -0.836 0.000 0.988 174 V HN 0.774 nan 8.190 nan 0.000 0.432 175 Y N 3.324 123.564 120.300 -0.099 0.000 2.383 175 Y HA 0.622 5.169 4.550 -0.004 0.000 0.344 175 Y C 1.066 176.997 175.900 0.051 0.000 0.986 175 Y CA 0.820 58.922 58.100 0.005 0.000 1.175 175 Y CB 1.020 39.510 38.460 0.050 0.000 1.152 175 Y HN 1.027 nan 8.280 nan 0.000 0.511 176 G N 1.661 110.575 108.800 0.191 0.000 2.562 176 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.250 176 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.250 176 G C 1.055 176.097 174.900 0.237 0.000 1.269 176 G CA 0.129 45.328 45.100 0.165 0.000 0.919 176 G HN 0.916 nan 8.290 nan 0.000 0.574 177 T N -1.826 112.830 114.554 0.170 0.000 2.951 177 T HA 0.349 4.695 4.350 -0.006 0.000 0.268 177 T C 2.727 177.576 174.700 0.248 0.000 1.073 177 T CA 2.097 64.302 62.100 0.175 0.000 1.134 177 T CB -0.227 68.683 68.868 0.070 0.000 0.884 177 T HN 2.837 nan 8.240 nan 0.000 0.479 178 G N 1.273 110.178 108.800 0.174 0.000 2.176 178 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.253 178 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.253 178 G C 0.530 175.506 174.900 0.128 0.000 0.979 178 G CA 0.327 45.508 45.100 0.133 0.000 0.641 178 G HN 0.610 nan 8.290 nan 0.000 0.530 179 E N 0.136 120.403 120.200 0.111 0.000 2.479 179 E HA 0.468 4.815 4.350 -0.006 0.000 0.193 179 E C 1.468 178.117 176.600 0.083 0.000 1.049 179 E CA 0.302 56.751 56.400 0.082 0.000 0.870 179 E CB 0.450 30.184 29.700 0.056 0.000 0.944 179 E HN 0.744 nan 8.360 nan 0.000 0.492 180 A N 2.031 124.920 122.820 0.115 0.000 2.440 180 A HA 0.139 4.456 4.320 -0.006 0.000 0.251 180 A C 0.039 177.728 177.584 0.176 0.000 1.089 180 A CA -0.114 51.991 52.037 0.114 0.000 0.779 180 A CB 0.285 19.349 19.000 0.107 0.000 1.022 180 A HN -0.007 nan 8.150 nan 0.000 0.492 181 K N 0.694 121.153 120.400 0.098 0.000 2.154 181 K HA 0.569 4.885 4.320 -0.006 0.000 0.264 181 K C -0.753 175.945 176.600 0.162 0.000 1.008 181 K CA 0.118 56.437 56.287 0.055 0.000 0.937 181 K CB 0.831 33.306 32.500 -0.041 0.000 1.002 181 K HN 0.679 nan 8.250 nan 0.000 0.469 182 F N -1.599 118.355 119.950 0.006 0.000 2.668 182 F HA 0.692 5.216 4.527 -0.005 0.000 0.309 182 F C -1.550 174.250 175.800 -0.000 0.000 1.117 182 F CA -1.386 56.606 58.000 -0.013 0.000 0.951 182 F CB 1.118 40.136 39.000 0.030 0.000 1.323 182 F HN 0.423 nan 8.300 nan 0.000 0.451 183 A N 3.546 126.474 122.820 0.179 0.000 2.330 183 A HA 0.875 5.191 4.320 -0.006 0.000 0.327 183 A C -0.767 176.970 177.584 0.256 0.000 1.155 183 A CA -0.715 51.371 52.037 0.082 0.000 0.803 183 A CB 1.153 20.171 19.000 0.031 0.000 1.208 183 A HN 1.091 nan 8.150 nan 0.000 0.477 184 M N 1.957 121.694 119.600 0.228 0.000 2.386 184 M HA 0.625 5.101 4.480 -0.006 0.000 0.293 184 M C -1.766 174.696 176.300 0.270 0.000 1.120 184 M CA -0.663 54.844 55.300 0.345 0.000 0.909 184 M CB 2.150 35.053 32.600 0.505 0.000 1.661 184 M HN 0.450 nan 8.290 nan 0.000 0.452 185 N N 1.697 120.600 118.700 0.339 0.000 2.272 185 N HA 0.352 5.089 4.740 -0.006 0.000 0.305 185 N C -1.861 173.907 175.510 0.431 0.000 1.103 185 N CA -0.460 52.794 53.050 0.341 0.000 0.791 185 N CB 1.893 40.559 38.487 0.297 0.000 1.356 185 N HN 0.724 nan 8.380 nan 0.000 0.486 186 Y N 1.828 122.280 120.300 0.254 0.000 2.526 186 Y HA -0.038 4.509 4.550 -0.005 0.000 0.330 186 Y C 1.450 177.363 175.900 0.021 0.000 1.156 186 Y CA 0.176 58.370 58.100 0.157 0.000 1.419 186 Y CB 0.525 39.067 38.460 0.138 0.000 1.250 186 Y HN 0.578 nan 8.280 nan 0.000 0.540 187 E N 2.505 122.528 120.200 -0.294 0.000 2.097 187 E HA -0.292 4.054 4.350 -0.006 0.000 0.196 187 E C 1.765 177.832 176.600 -0.889 0.000 1.000 187 E CA 2.202 58.179 56.400 -0.705 0.000 0.804 187 E CB 0.001 29.139 29.700 -0.937 0.000 0.740 187 E HN 0.770 nan 8.360 nan 0.000 0.454 188 Q N 0.284 119.419 119.800 -1.110 0.000 2.170 188 Q HA -0.145 4.192 4.340 -0.006 0.000 0.203 188 Q C 1.458 177.300 176.000 -0.264 0.000 0.976 188 Q CA 1.500 56.906 55.803 -0.661 0.000 0.858 188 Q CB 0.050 28.441 28.738 -0.578 0.000 0.907 188 Q HN 0.304 nan 8.270 nan 0.000 0.433 189 D N -0.362 119.960 120.400 -0.129 0.000 2.162 189 D HA -0.039 4.598 4.640 -0.006 0.000 0.203 189 D C 1.785 178.108 176.300 0.038 0.000 0.967 189 D CA 0.636 54.629 54.000 -0.013 0.000 0.840 189 D CB -0.002 40.827 40.800 0.048 0.000 0.972 189 D HN 0.265 nan 8.370 nan 0.000 0.482 190 I N 1.368 121.996 120.570 0.097 0.000 2.208 190 I HA -0.195 3.972 4.170 -0.006 0.000 0.245 190 I C 2.544 178.755 176.117 0.156 0.000 1.097 190 I CA 1.406 62.858 61.300 0.253 0.000 1.363 190 I CB -0.445 37.654 38.000 0.165 0.000 1.051 190 I HN 0.018 nan 8.210 nan 0.000 0.413 191 G N 0.904 109.688 108.800 -0.027 0.000 2.421 191 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.216 191 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.216 191 G C 1.637 176.530 174.900 -0.012 0.000 1.171 191 G CA 0.622 45.703 45.100 -0.032 0.000 0.775 191 G HN 0.244 nan 8.290 nan 0.000 0.543 192 L N -0.761 120.432 121.223 -0.051 0.000 2.027 192 L HA 0.080 4.417 4.340 -0.006 0.000 0.206 192 L C 2.632 179.413 176.870 -0.149 0.000 1.074 192 L CA 1.519 56.284 54.840 -0.125 0.000 0.745 192 L CB -0.606 41.333 42.059 -0.200 0.000 0.898 192 L HN 0.299 nan 8.230 nan 0.000 0.433 193 Y N -0.372 119.819 120.300 -0.181 0.000 2.224 193 Y HA -0.248 4.299 4.550 -0.006 0.000 0.289 193 Y C 2.556 178.516 175.900 0.101 0.000 1.146 193 Y CA 2.024 60.042 58.100 -0.137 0.000 1.182 193 Y CB -0.774 37.452 38.460 -0.389 0.000 0.983 193 Y HN 0.195 nan 8.280 nan 0.000 0.524 194 T N 0.303 115.069 114.554 0.353 0.000 2.746 194 T HA -0.165 4.182 4.350 -0.006 0.000 0.267 194 T C 1.844 176.664 174.700 0.200 0.000 1.039 194 T CA 1.413 63.751 62.100 0.397 0.000 1.142 194 T CB -0.259 68.840 68.868 0.385 0.000 0.866 194 T HN 0.124 nan 8.240 nan 0.000 0.444 195 I N 1.284 121.894 120.570 0.068 0.000 2.252 195 I HA -0.086 4.081 4.170 -0.006 0.000 0.245 195 I C 2.345 178.439 176.117 -0.039 0.000 1.102 195 I CA 1.253 62.534 61.300 -0.031 0.000 1.385 195 I CB -0.979 36.970 38.000 -0.086 0.000 1.064 195 I HN 0.189 nan 8.210 nan 0.000 0.414 196 K N 0.905 121.267 120.400 -0.063 0.000 2.009 196 K HA -0.140 4.177 4.320 -0.006 0.000 0.210 196 K C 2.115 178.764 176.600 0.081 0.000 1.049 196 K CA 1.797 58.007 56.287 -0.129 0.000 0.929 196 K CB -0.980 31.219 32.500 -0.501 0.000 0.714 196 K HN 0.435 nan 8.250 nan 0.000 0.440 197 V N -1.079 118.967 119.914 0.220 0.000 2.759 197 V HA 0.011 4.127 4.120 -0.006 0.000 0.256 197 V C 2.227 178.417 176.094 0.160 0.000 1.080 197 V CA 1.614 64.075 62.300 0.269 0.000 1.101 197 V CB -0.957 31.074 31.823 0.346 0.000 0.698 197 V HN 0.154 nan 8.190 nan 0.000 0.477 198 A N 1.481 124.372 122.820 0.118 0.000 2.125 198 A HA -0.070 4.247 4.320 -0.006 0.000 0.219 198 A C 2.257 179.866 177.584 0.042 0.000 1.156 198 A CA 2.165 54.245 52.037 0.071 0.000 0.671 198 A CB -0.793 18.235 19.000 0.045 0.000 0.794 198 A HN 0.869 nan 8.150 nan 0.000 0.459 199 T N -4.232 110.352 114.554 0.049 0.000 3.043 199 T HA 0.156 4.503 4.350 -0.006 0.000 0.272 199 T C 0.073 174.818 174.700 0.075 0.000 0.990 199 T CA 0.053 62.187 62.100 0.057 0.000 0.897 199 T CB -0.012 68.905 68.868 0.081 0.000 1.111 199 T HN 0.187 nan 8.240 nan 0.000 0.529 200 D N 2.816 123.276 120.400 0.101 0.000 2.317 200 D HA 0.254 4.891 4.640 -0.006 0.000 0.252 200 D C -1.671 174.668 176.300 0.065 0.000 1.174 200 D CA -2.140 51.932 54.000 0.119 0.000 0.866 200 D CB 2.012 42.939 40.800 0.211 0.000 1.127 200 D HN -0.013 nan 8.370 nan 0.000 0.467 201 P HA -0.077 nan 4.420 nan 0.000 0.219 201 P C 0.991 178.288 177.300 -0.004 0.000 1.146 201 P CA 0.966 64.072 63.100 0.010 0.000 0.808 201 P CB 0.260 31.966 31.700 0.010 0.000 0.779 202 R N -0.842 119.664 120.500 0.010 0.000 2.285 202 R HA 0.062 4.399 4.340 -0.006 0.000 0.213 202 R C 1.688 177.981 176.300 -0.010 0.000 1.068 202 R CA 1.109 57.205 56.100 -0.006 0.000 1.004 202 R CB -0.397 29.897 30.300 -0.011 0.000 0.873 202 R HN 0.162 nan 8.270 nan 0.000 0.467 203 A N 0.439 123.261 122.820 0.003 0.000 2.431 203 A HA 0.126 4.443 4.320 -0.006 0.000 0.239 203 A C 0.343 177.876 177.584 -0.084 0.000 1.230 203 A CA -0.476 51.557 52.037 -0.006 0.000 0.928 203 A CB 0.324 19.364 19.000 0.066 0.000 1.006 203 A HN 0.146 nan 8.150 nan 0.000 0.520 204 L N 1.265 122.425 121.223 -0.104 0.000 2.534 204 L HA 0.165 4.502 4.340 -0.006 0.000 0.271 204 L C -0.223 176.445 176.870 -0.336 0.000 1.178 204 L CA 0.649 55.376 54.840 -0.189 0.000 0.907 204 L CB -0.848 41.133 42.059 -0.130 0.000 1.164 204 L HN 0.443 nan 8.230 nan 0.000 0.482 205 N N 3.570 121.878 118.700 -0.652 0.000 2.740 205 N HA -0.216 4.521 4.740 -0.006 0.000 0.248 205 N C -0.488 174.622 175.510 -0.667 0.000 1.062 205 N CA 0.910 53.238 53.050 -1.203 0.000 0.704 205 N CB -0.815 37.204 38.487 -0.780 0.000 0.968 205 N HN 0.716 nan 8.380 nan 0.000 0.547 206 R N -1.068 119.189 120.500 -0.405 0.000 2.836 206 R HA 0.619 4.956 4.340 -0.006 0.000 0.269 206 R C -0.511 175.783 176.300 -0.010 0.000 1.010 206 R CA -0.885 55.145 56.100 -0.117 0.000 0.930 206 R CB 1.685 31.939 30.300 -0.076 0.000 1.218 206 R HN -0.097 nan 8.270 nan 0.000 0.473 207 V N 2.297 122.256 119.914 0.076 0.000 2.432 207 V HA 0.255 4.372 4.120 -0.006 0.000 0.275 207 V C -0.251 175.895 176.094 0.088 0.000 1.043 207 V CA -0.444 61.932 62.300 0.127 0.000 0.925 207 V CB 1.507 33.414 31.823 0.140 0.000 0.985 207 V HN 0.381 nan 8.190 nan 0.000 0.466 208 V N 7.098 127.063 119.914 0.084 0.000 2.417 208 V HA 0.521 4.638 4.120 -0.006 0.000 0.291 208 V C -0.138 175.995 176.094 0.066 0.000 1.024 208 V CA -0.408 61.953 62.300 0.103 0.000 0.861 208 V CB 1.727 33.653 31.823 0.172 0.000 0.985 208 V HN 0.658 nan 8.190 nan 0.000 0.436 209 I N 4.580 125.232 120.570 0.136 0.000 2.474 209 I HA 0.417 4.584 4.170 -0.006 0.000 0.294 209 I C -1.158 175.135 176.117 0.293 0.000 1.005 209 I CA -0.797 60.604 61.300 0.168 0.000 1.113 209 I CB 1.898 40.113 38.000 0.359 0.000 1.289 209 I HN 0.449 nan 8.210 nan 0.000 0.436 210 Y N 5.554 125.897 120.300 0.073 0.000 2.594 210 Y HA 0.385 4.932 4.550 -0.005 0.000 0.342 210 Y C 0.414 176.196 175.900 -0.196 0.000 1.010 210 Y CA -0.955 57.062 58.100 -0.139 0.000 1.270 210 Y CB 0.179 38.562 38.460 -0.128 0.000 1.125 210 Y HN 0.437 nan 8.280 nan 0.000 0.513 211 R N 4.813 125.301 120.500 -0.020 0.000 2.653 211 R HA 0.268 4.605 4.340 -0.006 0.000 0.269 211 R C -3.050 173.206 176.300 -0.073 0.000 1.603 211 R CA -1.590 54.509 56.100 -0.001 0.000 1.671 211 R CB 0.773 31.199 30.300 0.210 0.000 1.300 211 R HN 0.261 nan 8.270 nan 0.000 0.668 212 P HA 0.001 nan 4.420 nan 0.000 0.268 212 P C 0.612 177.879 177.300 -0.055 0.000 1.204 212 P CA 0.223 63.236 63.100 -0.145 0.000 0.768 212 P CB 1.522 33.096 31.700 -0.210 0.000 0.842 213 S N 1.221 116.918 115.700 -0.006 0.000 2.469 213 S HA -0.136 4.331 4.470 -0.006 0.000 0.238 213 S C 1.455 176.049 174.600 -0.010 0.000 0.998 213 S CA 1.549 59.748 58.200 -0.002 0.000 0.957 213 S CB -1.531 61.679 63.200 0.016 0.000 0.764 213 S HN 0.632 nan 8.310 nan 0.000 0.514 214 T N -1.642 112.913 114.554 0.003 0.000 3.129 214 T HA 0.244 4.590 4.350 -0.006 0.000 0.251 214 T C 0.505 175.203 174.700 -0.003 0.000 1.117 214 T CA 0.165 62.271 62.100 0.010 0.000 1.034 214 T CB -0.449 68.444 68.868 0.041 0.000 0.968 214 T HN 0.390 nan 8.240 nan 0.000 0.526 215 N N 0.540 119.223 118.700 -0.028 0.000 2.351 215 N HA 0.423 5.159 4.740 -0.006 0.000 0.254 215 N C -0.977 174.478 175.510 -0.092 0.000 1.241 215 N CA -0.292 52.737 53.050 -0.036 0.000 0.883 215 N CB 0.564 39.041 38.487 -0.017 0.000 1.202 215 N HN 0.470 nan 8.380 nan 0.000 0.512 216 I N 0.893 121.392 120.570 -0.119 0.000 2.354 216 I HA 0.497 4.664 4.170 -0.006 0.000 0.292 216 I C -0.391 175.577 176.117 -0.248 0.000 0.989 216 I CA -0.604 60.587 61.300 -0.183 0.000 1.188 216 I CB 1.435 39.361 38.000 -0.125 0.000 1.342 216 I HN -0.026 nan 8.210 nan 0.000 0.457 217 I N 4.027 124.329 120.570 -0.446 0.000 3.176 217 I HA 0.421 4.588 4.170 -0.006 0.000 0.311 217 I C -0.792 175.004 176.117 -0.535 0.000 1.373 217 I CA -0.258 60.786 61.300 -0.427 0.000 0.938 217 I CB 2.746 40.509 38.000 -0.395 0.000 1.322 217 I HN 0.667 nan 8.210 nan 0.000 0.499 218 T N -0.686 113.725 114.554 -0.239 0.000 2.940 218 T HA 0.418 4.764 4.350 -0.006 0.000 0.288 218 T C 0.399 175.180 174.700 0.135 0.000 1.045 218 T CA -0.507 61.592 62.100 -0.002 0.000 1.018 218 T CB 1.853 70.747 68.868 0.042 0.000 1.151 218 T HN 0.694 nan 8.240 nan 0.000 0.529 219 Q N -0.169 119.797 119.800 0.277 0.000 2.096 219 Q HA -0.026 4.310 4.340 -0.006 0.000 0.204 219 Q C 2.173 178.206 176.000 0.055 0.000 0.982 219 Q CA 1.529 57.425 55.803 0.156 0.000 0.850 219 Q CB -0.522 28.238 28.738 0.037 0.000 0.901 219 Q HN 0.630 nan 8.270 nan 0.000 0.422 220 L N 0.499 121.755 121.223 0.055 0.000 2.046 220 L HA -0.204 4.133 4.340 -0.006 0.000 0.208 220 L C 2.158 179.053 176.870 0.042 0.000 1.077 220 L CA 1.272 56.138 54.840 0.044 0.000 0.747 220 L CB -0.426 41.670 42.059 0.062 0.000 0.896 220 L HN 0.263 nan 8.230 nan 0.000 0.432 221 E N -0.002 120.217 120.200 0.031 0.000 2.072 221 E HA -0.233 4.113 4.350 -0.006 0.000 0.191 221 E C 2.111 178.729 176.600 0.030 0.000 0.985 221 E CA 0.861 57.273 56.400 0.020 0.000 0.801 221 E CB -0.144 29.548 29.700 -0.013 0.000 0.750 221 E HN 0.236 nan 8.360 nan 0.000 0.452 222 L N 1.293 122.531 121.223 0.024 0.000 2.046 222 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 222 L C 2.043 178.959 176.870 0.076 0.000 1.077 222 L CA 1.556 56.418 54.840 0.037 0.000 0.747 222 L CB -0.246 41.841 42.059 0.046 0.000 0.896 222 L HN 0.103 nan 8.230 nan 0.000 0.432 223 I N -1.252 119.353 120.570 0.058 0.000 2.226 223 I HA -0.296 3.870 4.170 -0.006 0.000 0.245 223 I C 2.380 178.608 176.117 0.185 0.000 1.100 223 I CA 1.365 62.725 61.300 0.101 0.000 1.374 223 I CB -0.447 37.572 38.000 0.032 0.000 1.057 223 I HN 0.204 nan 8.210 nan 0.000 0.413 224 S N 0.474 116.248 115.700 0.124 0.000 2.370 224 S HA -0.169 4.298 4.470 -0.006 0.000 0.226 224 S C 2.052 176.721 174.600 0.115 0.000 1.033 224 S CA 1.300 59.566 58.200 0.109 0.000 1.011 224 S CB -0.281 62.960 63.200 0.069 0.000 0.852 224 S HN 0.387 nan 8.310 nan 0.000 0.457 225 R N -0.233 120.341 120.500 0.123 0.000 2.115 225 R HA -0.026 4.311 4.340 -0.006 0.000 0.226 225 R C 2.197 178.616 176.300 0.198 0.000 1.100 225 R CA 1.080 57.255 56.100 0.125 0.000 0.980 225 R CB -0.238 30.125 30.300 0.105 0.000 0.875 225 R HN 0.588 nan 8.270 nan 0.000 0.445 226 W N 2.296 123.615 121.300 0.033 0.000 2.381 226 W HA -0.161 4.496 4.660 -0.005 0.000 0.301 226 W C 1.112 177.697 176.519 0.111 0.000 1.205 226 W CA 1.217 58.594 57.345 0.053 0.000 1.285 226 W CB 0.101 29.576 29.460 0.024 0.000 1.133 226 W HN 0.133 nan 8.180 nan 0.000 0.521 227 E N 0.520 120.819 120.200 0.164 0.000 2.085 227 E HA -0.259 4.088 4.350 -0.006 0.000 0.194 227 E C 2.044 178.584 176.600 -0.101 0.000 0.994 227 E CA 1.623 58.034 56.400 0.018 0.000 0.801 227 E CB -0.272 29.489 29.700 0.101 0.000 0.743 227 E HN 0.324 nan 8.360 nan 0.000 0.453 228 K N 0.602 120.978 120.400 -0.041 0.000 2.097 228 K HA -0.080 4.236 4.320 -0.006 0.000 0.205 228 K C 2.102 178.640 176.600 -0.103 0.000 1.050 228 K CA 0.691 56.945 56.287 -0.055 0.000 0.938 228 K CB 0.060 32.554 32.500 -0.009 0.000 0.718 228 K HN -0.075 nan 8.250 nan 0.000 0.442 229 K N 1.060 121.381 120.400 -0.133 0.000 2.057 229 K HA -0.108 4.209 4.320 -0.006 0.000 0.207 229 K C 2.093 178.509 176.600 -0.308 0.000 1.049 229 K CA 1.320 57.496 56.287 -0.185 0.000 0.931 229 K CB -0.103 32.302 32.500 -0.158 0.000 0.714 229 K HN 0.386 nan 8.250 nan 0.000 0.440 230 I N -3.746 116.533 120.570 -0.484 0.000 3.956 230 I HA 0.307 4.474 4.170 -0.006 0.000 0.333 230 I C 0.708 176.653 176.117 -0.286 0.000 1.302 230 I CA 0.327 61.358 61.300 -0.448 0.000 1.122 230 I CB 0.210 37.798 38.000 -0.687 0.000 1.013 230 I HN 0.105 nan 8.210 nan 0.000 0.405 231 G N 2.425 111.082 108.800 -0.238 0.000 2.225 231 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.264 231 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.264 231 G C -0.059 174.717 174.900 -0.207 0.000 1.060 231 G CA 0.615 45.609 45.100 -0.178 0.000 0.833 231 G HN 0.694 nan 8.290 nan 0.000 0.498 232 K N -0.610 119.622 120.400 -0.280 0.000 2.469 232 K HA 0.625 4.942 4.320 -0.006 0.000 0.254 232 K C -0.632 175.682 176.600 -0.477 0.000 0.939 232 K CA -1.151 54.904 56.287 -0.387 0.000 0.812 232 K CB 1.149 33.349 32.500 -0.500 0.000 1.301 232 K HN -0.046 nan 8.250 nan 0.000 0.433 233 K N 2.671 122.800 120.400 -0.452 0.000 2.164 233 K HA 0.435 4.751 4.320 -0.006 0.000 0.258 233 K C -0.849 175.468 176.600 -0.473 0.000 0.951 233 K CA -0.429 55.660 56.287 -0.330 0.000 0.844 233 K CB 0.759 33.170 32.500 -0.148 0.000 1.099 233 K HN 0.384 nan 8.250 nan 0.000 0.435 234 F N 0.529 120.477 119.950 -0.004 0.000 2.538 234 F HA 0.391 4.915 4.527 -0.005 0.000 0.325 234 F C 0.780 176.575 175.800 -0.009 0.000 1.066 234 F CA -0.913 57.084 58.000 -0.004 0.000 0.946 234 F CB 1.581 40.585 39.000 0.005 0.000 1.199 234 F HN 0.205 nan 8.300 nan 0.000 0.473 235 K N 2.879 123.389 120.400 0.183 0.000 2.262 235 K HA 0.275 4.592 4.320 -0.006 0.000 0.282 235 K C -0.842 175.804 176.600 0.077 0.000 1.066 235 K CA -0.504 55.842 56.287 0.097 0.000 0.901 235 K CB 0.498 33.034 32.500 0.061 0.000 1.089 235 K HN 0.592 nan 8.250 nan 0.000 0.476 236 K N 5.151 125.586 120.400 0.058 0.000 2.312 236 K HA 0.258 4.574 4.320 -0.006 0.000 0.287 236 K C -0.329 176.266 176.600 -0.009 0.000 1.062 236 K CA -0.160 56.116 56.287 -0.018 0.000 0.934 236 K CB 0.859 33.352 32.500 -0.011 0.000 1.027 236 K HN 0.505 nan 8.250 nan 0.000 0.478 237 I N 4.108 124.613 120.570 -0.108 0.000 2.355 237 I HA 0.165 4.332 4.170 -0.006 0.000 0.288 237 I C 0.245 176.264 176.117 -0.162 0.000 0.999 237 I CA -0.703 60.561 61.300 -0.060 0.000 1.163 237 I CB 0.805 38.765 38.000 -0.067 0.000 1.316 237 I HN 0.478 nan 8.210 nan 0.000 0.454 238 H N 5.389 124.408 119.070 -0.085 0.000 2.487 238 H HA 0.361 4.914 4.556 -0.006 0.000 0.333 238 H C -0.636 174.649 175.328 -0.072 0.000 1.114 238 H CA -0.597 55.396 56.048 -0.092 0.000 1.310 238 H CB 2.479 32.212 29.762 -0.047 0.000 1.462 238 H HN 0.221 nan 8.280 nan 0.000 0.516 239 V N 5.626 125.552 119.914 0.021 0.000 2.293 239 V HA 0.148 4.264 4.120 -0.006 0.000 0.275 239 V C -2.094 174.069 176.094 0.115 0.000 1.021 239 V CA -1.844 60.490 62.300 0.057 0.000 0.815 239 V CB 0.749 32.614 31.823 0.070 0.000 1.025 239 V HN 0.615 nan 8.190 nan 0.000 0.448 240 P HA -0.048 nan 4.420 nan 0.000 0.263 240 P C 1.050 178.417 177.300 0.111 0.000 1.175 240 P CA 0.413 63.568 63.100 0.092 0.000 0.761 240 P CB 0.801 32.539 31.700 0.063 0.000 0.794 241 E N 2.929 123.195 120.200 0.111 0.000 2.058 241 E HA -0.292 4.055 4.350 -0.006 0.000 0.194 241 E C 1.252 177.935 176.600 0.139 0.000 0.997 241 E CA 1.224 57.709 56.400 0.141 0.000 0.801 241 E CB -0.074 29.696 29.700 0.116 0.000 0.746 241 E HN 0.385 nan 8.360 nan 0.000 0.450 242 E N 0.340 120.596 120.200 0.094 0.000 2.209 242 E HA -0.222 4.124 4.350 -0.006 0.000 0.196 242 E C 1.910 178.546 176.600 0.061 0.000 0.993 242 E CA 1.182 57.623 56.400 0.068 0.000 0.819 242 E CB -0.076 29.653 29.700 0.047 0.000 0.745 242 E HN 0.304 nan 8.360 nan 0.000 0.477 243 E N 0.888 121.131 120.200 0.071 0.000 2.072 243 E HA -0.078 4.269 4.350 -0.006 0.000 0.190 243 E C 2.051 178.695 176.600 0.073 0.000 0.982 243 E CA 0.742 57.181 56.400 0.065 0.000 0.803 243 E CB -0.271 29.471 29.700 0.071 0.000 0.755 243 E HN 0.232 nan 8.360 nan 0.000 0.453 244 I N -0.249 120.386 120.570 0.108 0.000 2.226 244 I HA -0.238 3.928 4.170 -0.006 0.000 0.245 244 I C 2.199 178.349 176.117 0.056 0.000 1.100 244 I CA 0.764 62.132 61.300 0.114 0.000 1.374 244 I CB -0.218 37.897 38.000 0.192 0.000 1.057 244 I HN 0.034 nan 8.210 nan 0.000 0.413 245 V N 1.136 121.078 119.914 0.046 0.000 2.343 245 V HA -0.310 3.807 4.120 -0.006 0.000 0.247 245 V C 2.746 178.820 176.094 -0.032 0.000 1.051 245 V CA 2.033 64.309 62.300 -0.041 0.000 1.036 245 V CB -1.046 30.755 31.823 -0.036 0.000 0.654 245 V HN 0.500 nan 8.190 nan 0.000 0.451 246 A N -0.126 122.693 122.820 -0.003 0.000 1.902 246 A HA -0.171 4.146 4.320 -0.006 0.000 0.217 246 A C 2.211 179.790 177.584 -0.008 0.000 1.181 246 A CA 1.862 53.896 52.037 -0.004 0.000 0.623 246 A CB -0.575 18.430 19.000 0.008 0.000 0.818 246 A HN 0.515 nan 8.150 nan 0.000 0.443 247 L N 0.034 121.258 121.223 0.001 0.000 2.079 247 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 247 L C 2.934 179.791 176.870 -0.022 0.000 1.081 247 L CA 1.857 56.696 54.840 -0.001 0.000 0.752 247 L CB -1.130 40.938 42.059 0.015 0.000 0.896 247 L HN 0.664 nan 8.230 nan 0.000 0.433 248 T N -3.097 111.433 114.554 -0.040 0.000 2.977 248 T HA -0.158 4.188 4.350 -0.006 0.000 0.271 248 T C 1.658 176.324 174.700 -0.056 0.000 1.105 248 T CA 1.004 63.066 62.100 -0.063 0.000 1.116 248 T CB -0.124 68.689 68.868 -0.091 0.000 0.878 248 T HN 0.362 nan 8.240 nan 0.000 0.509 249 K N 0.726 121.099 120.400 -0.044 0.000 2.308 249 K HA 0.103 4.419 4.320 -0.006 0.000 0.197 249 K C 2.443 179.026 176.600 -0.027 0.000 1.049 249 K CA 0.935 57.200 56.287 -0.038 0.000 0.991 249 K CB 0.241 32.720 32.500 -0.034 0.000 0.836 249 K HN 0.701 nan 8.250 nan 0.000 0.500 250 E N 0.811 120.998 120.200 -0.021 0.000 2.244 250 E HA 0.074 4.421 4.350 -0.006 0.000 0.196 250 E C 0.468 177.061 176.600 -0.013 0.000 0.939 250 E CA -0.096 56.296 56.400 -0.014 0.000 0.884 250 E CB -0.034 29.662 29.700 -0.007 0.000 0.850 250 E HN 0.036 nan 8.360 nan 0.000 0.481 251 L N 2.751 123.965 121.223 -0.015 0.000 2.461 251 L HA 0.224 4.560 4.340 -0.006 0.000 0.272 251 L C -2.040 174.819 176.870 -0.019 0.000 1.197 251 L CA -1.881 52.951 54.840 -0.013 0.000 0.836 251 L CB -0.053 41.997 42.059 -0.014 0.000 1.105 251 L HN -0.039 nan 8.230 nan 0.000 0.477 252 P HA 0.117 nan 4.420 nan 0.000 0.276 252 P C -0.935 176.354 177.300 -0.019 0.000 1.261 252 P CA -0.576 62.517 63.100 -0.011 0.000 0.800 252 P CB 0.569 32.269 31.700 0.000 0.000 1.066 253 E N 1.589 121.779 120.200 -0.017 0.000 2.277 253 E HA 0.160 4.507 4.350 -0.006 0.000 0.274 253 E C -1.579 175.025 176.600 0.007 0.000 1.022 253 E CA -1.967 54.419 56.400 -0.022 0.000 0.853 253 E CB 0.713 30.399 29.700 -0.023 0.000 1.086 253 E HN 0.319 nan 8.360 nan 0.000 0.397 254 P HA 0.097 nan 4.420 nan 0.000 0.257 254 P C 0.100 177.364 177.300 -0.060 0.000 1.281 254 P CA 0.164 63.260 63.100 -0.005 0.000 0.826 254 P CB 0.493 32.264 31.700 0.117 0.000 1.237 255 E N 1.921 122.108 120.200 -0.022 0.000 2.171 255 E HA -0.185 4.162 4.350 -0.006 0.000 0.197 255 E C 1.666 178.219 176.600 -0.077 0.000 0.997 255 E CA 1.554 57.939 56.400 -0.024 0.000 0.810 255 E CB -0.563 29.138 29.700 0.002 0.000 0.738 255 E HN 0.442 nan 8.360 nan 0.000 0.467 256 N N 0.166 118.807 118.700 -0.098 0.000 2.467 256 N HA -0.048 4.689 4.740 -0.006 0.000 0.184 256 N C 1.414 176.806 175.510 -0.198 0.000 1.106 256 N CA 0.478 53.458 53.050 -0.116 0.000 0.892 256 N CB -0.245 38.190 38.487 -0.087 0.000 0.969 256 N HN 0.236 nan 8.380 nan 0.000 0.454 257 I N 0.798 121.182 120.570 -0.310 0.000 2.193 257 I HA -0.075 4.092 4.170 -0.006 0.000 0.240 257 I C -0.617 175.156 176.117 -0.574 0.000 1.084 257 I CA 0.866 61.871 61.300 -0.492 0.000 1.365 257 I CB -1.264 36.271 38.000 -0.775 0.000 1.064 257 I HN 0.050 nan 8.210 nan 0.000 0.410 258 P HA -0.178 nan 4.420 nan 0.000 0.216 258 P C 1.819 178.960 177.300 -0.265 0.000 1.153 258 P CA 1.422 64.295 63.100 -0.378 0.000 0.858 258 P CB -0.013 31.599 31.700 -0.147 0.000 0.789 259 I N -0.461 119.997 120.570 -0.187 0.000 2.226 259 I HA -0.202 3.964 4.170 -0.006 0.000 0.245 259 I C 2.219 178.252 176.117 -0.140 0.000 1.100 259 I CA 1.719 62.945 61.300 -0.123 0.000 1.374 259 I CB -1.944 36.020 38.000 -0.060 0.000 1.057 259 I HN -0.082 nan 8.210 nan 0.000 0.413 260 A N 1.043 123.753 122.820 -0.183 0.000 1.902 260 A HA -0.152 4.165 4.320 -0.006 0.000 0.217 260 A C 2.391 179.837 177.584 -0.231 0.000 1.181 260 A CA 1.313 53.256 52.037 -0.157 0.000 0.623 260 A CB -0.717 18.205 19.000 -0.130 0.000 0.818 260 A HN 0.376 nan 8.150 nan 0.000 0.443 261 I N -0.334 119.953 120.570 -0.471 0.000 2.226 261 I HA -0.257 3.910 4.170 -0.006 0.000 0.245 261 I C 2.331 178.162 176.117 -0.476 0.000 1.100 261 I CA 1.105 61.967 61.300 -0.730 0.000 1.374 261 I CB -0.363 37.145 38.000 -0.819 0.000 1.057 261 I HN 0.291 nan 8.210 nan 0.000 0.413 262 L N -0.096 120.927 121.223 -0.335 0.000 2.079 262 L HA -0.274 4.063 4.340 -0.006 0.000 0.210 262 L C 2.781 179.543 176.870 -0.179 0.000 1.081 262 L CA 1.313 55.996 54.840 -0.262 0.000 0.752 262 L CB -0.963 40.892 42.059 -0.339 0.000 0.896 262 L HN 0.430 nan 8.230 nan 0.000 0.433 263 H N -0.421 118.536 119.070 -0.188 0.000 2.357 263 H HA -0.226 4.327 4.556 -0.005 0.000 0.301 263 H C 2.414 177.666 175.328 -0.126 0.000 1.082 263 H CA 2.099 58.090 56.048 -0.095 0.000 1.342 263 H CB -0.153 29.573 29.762 -0.061 0.000 1.389 263 H HN 0.471 nan 8.280 nan 0.000 0.511 264 C N 0.682 119.991 119.300 0.014 0.000 2.432 264 C HA -0.069 4.388 4.460 -0.006 0.000 0.277 264 C C 3.029 177.882 174.990 -0.229 0.000 1.249 264 C CA 0.908 59.917 59.018 -0.016 0.000 1.725 264 C CB -1.321 26.457 27.740 0.063 0.000 2.028 264 C HN 0.541 nan 8.230 nan 0.000 0.477 265 L N -0.787 120.126 121.223 -0.517 0.000 2.095 265 L HA 0.094 4.430 4.340 -0.006 0.000 0.204 265 L C 1.945 178.288 176.870 -0.878 0.000 1.080 265 L CA 1.365 55.676 54.840 -0.881 0.000 0.759 265 L CB -0.534 40.545 42.059 -1.632 0.000 0.914 265 L HN 0.240 nan 8.230 nan 0.000 0.439 266 F N -1.564 118.225 119.950 -0.268 0.000 2.678 266 F HA 0.250 4.774 4.527 -0.005 0.000 0.305 266 F C 1.708 177.446 175.800 -0.103 0.000 1.090 266 F CA 0.041 57.930 58.000 -0.185 0.000 1.272 266 F CB -0.008 38.872 39.000 -0.200 0.000 1.060 266 F HN -0.103 nan 8.300 nan 0.000 0.576 267 I N -1.056 119.460 120.570 -0.091 0.000 3.570 267 I HA 0.012 4.179 4.170 -0.006 0.000 0.270 267 I C 1.697 177.696 176.117 -0.197 0.000 1.162 267 I CA 0.435 61.631 61.300 -0.174 0.000 1.413 267 I CB 0.186 37.932 38.000 -0.424 0.000 1.437 267 I HN -0.169 nan 8.210 nan 0.000 0.457 268 D N 1.192 121.436 120.400 -0.260 0.000 2.277 268 D HA -0.006 4.631 4.640 -0.006 0.000 0.208 268 D C 1.372 177.638 176.300 -0.057 0.000 0.962 268 D CA 1.147 55.079 54.000 -0.114 0.000 0.865 268 D CB 0.126 40.908 40.800 -0.031 0.000 0.939 268 D HN 0.346 nan 8.370 nan 0.000 0.510 269 G N -0.101 108.656 108.800 -0.071 0.000 2.295 269 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.287 269 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.287 269 G C 1.149 176.030 174.900 -0.032 0.000 1.055 269 G CA 0.723 45.804 45.100 -0.031 0.000 0.922 269 G HN 0.547 nan 8.290 nan 0.000 0.503 270 A N -0.265 122.530 122.820 -0.041 0.000 1.986 270 A HA 0.023 4.340 4.320 -0.006 0.000 0.220 270 A C 2.624 180.251 177.584 0.071 0.000 1.171 270 A CA 2.750 54.800 52.037 0.023 0.000 0.640 270 A CB -0.669 18.345 19.000 0.023 0.000 0.811 270 A HN 1.735 nan 8.150 nan 0.000 0.451 271 T N -4.540 110.019 114.554 0.009 0.000 3.118 271 T HA 0.142 4.489 4.350 -0.006 0.000 0.260 271 T C 1.069 175.689 174.700 -0.133 0.000 1.139 271 T CA 1.050 63.167 62.100 0.029 0.000 1.085 271 T CB -0.025 68.858 68.868 0.026 0.000 0.934 271 T HN 0.232 nan 8.240 nan 0.000 0.518 272 M N 1.353 120.850 119.600 -0.172 0.000 2.410 272 M HA 0.307 4.783 4.480 -0.006 0.000 0.376 272 M C 1.396 177.518 176.300 -0.296 0.000 1.051 272 M CA 0.131 55.249 55.300 -0.304 0.000 0.949 272 M CB 0.448 32.950 32.600 -0.164 0.000 1.577 272 M HN 0.449 nan 8.290 nan 0.000 0.560 273 S N -0.015 115.572 115.700 -0.188 0.000 2.631 273 S HA 0.125 4.592 4.470 -0.006 0.000 0.217 273 S C 0.131 174.719 174.600 -0.020 0.000 0.958 273 S CA -0.328 57.830 58.200 -0.070 0.000 0.920 273 S CB -0.651 62.564 63.200 0.025 0.000 0.776 273 S HN 0.449 nan 8.310 nan 0.000 0.517 274 Y N -1.407 118.819 120.300 -0.124 0.000 2.609 274 Y HA 0.814 5.361 4.550 -0.005 0.000 0.342 274 Y C -1.107 174.654 175.900 -0.231 0.000 1.058 274 Y CA -1.685 56.333 58.100 -0.137 0.000 1.055 274 Y CB 0.590 38.983 38.460 -0.111 0.000 1.292 274 Y HN -0.147 nan 8.280 nan 0.000 0.476 275 D N 1.158 121.547 120.400 -0.018 0.000 2.217 275 D HA 0.286 4.922 4.640 -0.006 0.000 0.248 275 D C -0.772 175.532 176.300 0.007 0.000 1.008 275 D CA -0.272 53.639 54.000 -0.149 0.000 0.914 275 D CB 1.414 42.187 40.800 -0.045 0.000 1.182 275 D HN 0.360 nan 8.370 nan 0.000 0.451 276 F N 1.023 121.059 119.950 0.143 0.000 2.563 276 F HA 0.086 4.609 4.527 -0.006 0.000 0.363 276 F C 1.575 177.437 175.800 0.103 0.000 1.123 276 F CA 0.181 58.273 58.000 0.154 0.000 1.307 276 F CB 0.340 39.398 39.000 0.097 0.000 1.115 276 F HN -0.133 nan 8.300 nan 0.000 0.592 277 K N 1.897 122.478 120.400 0.300 0.000 2.109 277 K HA 0.150 4.467 4.320 -0.006 0.000 0.243 277 K C 1.082 177.763 176.600 0.135 0.000 1.006 277 K CA -0.813 55.572 56.287 0.162 0.000 0.917 277 K CB 0.801 33.366 32.500 0.108 0.000 1.081 277 K HN 0.482 nan 8.250 nan 0.000 0.468 278 E N 1.156 121.407 120.200 0.086 0.000 2.070 278 E HA -0.206 4.140 4.350 -0.006 0.000 0.197 278 E C 0.976 177.602 176.600 0.044 0.000 1.004 278 E CA 1.539 57.974 56.400 0.059 0.000 0.805 278 E CB -0.122 29.603 29.700 0.042 0.000 0.744 278 E HN 0.464 nan 8.360 nan 0.000 0.451 279 N N 1.399 120.126 118.700 0.044 0.000 2.398 279 N HA -0.026 4.710 4.740 -0.006 0.000 0.188 279 N C -0.134 175.396 175.510 0.032 0.000 1.122 279 N CA 0.229 53.296 53.050 0.029 0.000 0.866 279 N CB 0.129 38.631 38.487 0.026 0.000 0.970 279 N HN 0.116 nan 8.380 nan 0.000 0.462 280 D N 0.526 120.961 120.400 0.060 0.000 2.382 280 D HA 0.118 4.754 4.640 -0.006 0.000 0.240 280 D C 0.081 176.368 176.300 -0.022 0.000 1.146 280 D CA 0.203 54.242 54.000 0.065 0.000 0.897 280 D CB 1.762 42.671 40.800 0.181 0.000 1.197 280 D HN -0.245 nan 8.370 nan 0.000 0.432 281 V N 2.190 122.086 119.914 -0.031 0.000 2.444 281 V HA 0.140 4.256 4.120 -0.006 0.000 0.294 281 V C 0.152 176.183 176.094 -0.106 0.000 1.022 281 V CA -0.758 61.499 62.300 -0.072 0.000 0.850 281 V CB 1.880 33.699 31.823 -0.007 0.000 0.992 281 V HN 0.380 nan 8.190 nan 0.000 0.426 282 E N 3.282 123.336 120.200 -0.244 0.000 2.115 282 E HA 0.455 4.801 4.350 -0.006 0.000 0.282 282 E C 0.913 177.492 176.600 -0.036 0.000 0.987 282 E CA 0.016 56.278 56.400 -0.230 0.000 0.797 282 E CB 1.986 31.360 29.700 -0.543 0.000 1.086 282 E HN 0.758 nan 8.360 nan 0.000 0.397 283 A N 3.664 126.568 122.820 0.139 0.000 1.940 283 A HA -0.227 4.089 4.320 -0.006 0.000 0.219 283 A C 2.038 179.740 177.584 0.197 0.000 1.176 283 A CA 2.157 54.327 52.037 0.223 0.000 0.631 283 A CB -0.544 18.685 19.000 0.382 0.000 0.814 283 A HN 0.677 nan 8.150 nan 0.000 0.446 284 S N -0.254 115.533 115.700 0.145 0.000 2.469 284 S HA -0.144 4.323 4.470 -0.006 0.000 0.238 284 S C 1.651 176.339 174.600 0.146 0.000 0.998 284 S CA 1.840 60.173 58.200 0.223 0.000 0.957 284 S CB -1.185 62.103 63.200 0.146 0.000 0.764 284 S HN 0.856 nan 8.310 nan 0.000 0.514 285 T N -0.927 113.649 114.554 0.038 0.000 3.107 285 T HA 0.342 4.689 4.350 -0.006 0.000 0.249 285 T C 1.490 176.137 174.700 -0.090 0.000 1.096 285 T CA -0.006 62.084 62.100 -0.017 0.000 1.012 285 T CB -0.426 68.408 68.868 -0.056 0.000 0.977 285 T HN 0.391 nan 8.240 nan 0.000 0.527 286 L N -0.887 120.222 121.223 -0.191 0.000 2.162 286 L HA 0.254 4.591 4.340 -0.006 0.000 0.205 286 L C -0.008 176.432 176.870 -0.716 0.000 1.086 286 L CA 0.489 54.988 54.840 -0.567 0.000 0.778 286 L CB -0.064 41.394 42.059 -1.002 0.000 0.928 286 L HN 0.278 nan 8.230 nan 0.000 0.446 287 Y N -0.538 119.819 120.300 0.096 0.000 2.338 287 Y HA 0.297 4.844 4.550 -0.006 0.000 0.328 287 Y C -1.660 174.259 175.900 0.032 0.000 0.965 287 Y CA -2.903 55.212 58.100 0.024 0.000 1.208 287 Y CB 0.312 38.730 38.460 -0.068 0.000 1.132 287 Y HN -0.141 nan 8.280 nan 0.000 0.469 288 P HA -0.156 nan 4.420 nan 0.000 0.230 288 P C 0.688 178.035 177.300 0.078 0.000 1.158 288 P CA 1.269 64.421 63.100 0.087 0.000 0.769 288 P CB 0.507 32.241 31.700 0.056 0.000 0.807 289 E N -0.063 120.184 120.200 0.078 0.000 2.474 289 E HA 0.057 4.404 4.350 -0.006 0.000 0.194 289 E C 0.487 177.093 176.600 0.011 0.000 1.041 289 E CA 0.179 56.598 56.400 0.031 0.000 0.874 289 E CB -0.187 29.515 29.700 0.003 0.000 0.914 289 E HN 0.306 nan 8.360 nan 0.000 0.498 290 L N 0.749 121.996 121.223 0.040 0.000 2.309 290 L HA 0.544 4.881 4.340 -0.006 0.000 0.261 290 L C -0.676 176.274 176.870 0.133 0.000 1.021 290 L CA -1.329 53.512 54.840 0.002 0.000 0.823 290 L CB 1.910 43.846 42.059 -0.205 0.000 1.366 290 L HN -0.089 nan 8.230 nan 0.000 0.423 291 K N -0.069 120.418 120.400 0.145 0.000 2.568 291 K HA 0.528 4.845 4.320 -0.006 0.000 0.273 291 K C -1.546 175.169 176.600 0.190 0.000 0.951 291 K CA -0.550 55.870 56.287 0.222 0.000 0.854 291 K CB 0.968 33.567 32.500 0.164 0.000 1.424 291 K HN 0.151 nan 8.250 nan 0.000 0.427 292 F N 1.487 121.531 119.950 0.157 0.000 2.443 292 F HA 0.269 4.792 4.527 -0.006 0.000 0.353 292 F C 0.597 176.459 175.800 0.103 0.000 1.101 292 F CA 0.166 58.228 58.000 0.103 0.000 1.226 292 F CB 1.423 40.403 39.000 -0.034 0.000 1.140 292 F HN 0.479 nan 8.300 nan 0.000 0.557 293 T N 2.111 116.838 114.554 0.289 0.000 2.902 293 T HA 0.123 4.470 4.350 -0.006 0.000 0.301 293 T C 0.511 175.303 174.700 0.155 0.000 1.012 293 T CA -0.304 61.896 62.100 0.167 0.000 1.151 293 T CB 0.149 69.066 68.868 0.082 0.000 0.946 293 T HN 0.730 nan 8.240 nan 0.000 0.542 294 T N 0.930 115.546 114.554 0.103 0.000 2.816 294 T HA 0.356 4.703 4.350 -0.006 0.000 0.282 294 T C 1.692 176.429 174.700 0.062 0.000 0.993 294 T CA -0.882 61.270 62.100 0.085 0.000 0.994 294 T CB 0.427 69.337 68.868 0.070 0.000 1.025 294 T HN 0.450 nan 8.240 nan 0.000 0.529 295 I N 0.225 120.827 120.570 0.054 0.000 2.286 295 I HA -0.139 4.028 4.170 -0.006 0.000 0.248 295 I C 2.635 178.786 176.117 0.056 0.000 1.115 295 I CA 1.535 62.864 61.300 0.049 0.000 1.392 295 I CB -0.314 37.698 38.000 0.021 0.000 1.065 295 I HN 0.816 nan 8.210 nan 0.000 0.418 296 D N 0.702 121.134 120.400 0.055 0.000 2.144 296 D HA -0.172 4.464 4.640 -0.006 0.000 0.200 296 D C 1.942 178.285 176.300 0.070 0.000 0.978 296 D CA 1.149 55.189 54.000 0.067 0.000 0.833 296 D CB 0.170 41.004 40.800 0.057 0.000 0.961 296 D HN 0.431 nan 8.370 nan 0.000 0.470 297 E N 0.119 120.351 120.200 0.053 0.000 2.106 297 E HA -0.107 4.240 4.350 -0.006 0.000 0.192 297 E C 2.435 179.047 176.600 0.020 0.000 0.984 297 E CA 0.331 56.755 56.400 0.040 0.000 0.806 297 E CB 0.099 29.812 29.700 0.022 0.000 0.750 297 E HN 0.319 nan 8.360 nan 0.000 0.458 298 L N 0.662 121.893 121.223 0.012 0.000 2.017 298 L HA -0.193 4.144 4.340 -0.006 0.000 0.208 298 L C 2.444 179.437 176.870 0.205 0.000 1.073 298 L CA 0.933 55.795 54.840 0.036 0.000 0.745 298 L CB -0.358 41.735 42.059 0.058 0.000 0.894 298 L HN 0.173 nan 8.230 nan 0.000 0.432 299 L N -0.582 120.744 121.223 0.172 0.000 2.083 299 L HA -0.224 4.112 4.340 -0.006 0.000 0.209 299 L C 2.182 179.229 176.870 0.296 0.000 1.083 299 L CA 0.956 55.959 54.840 0.271 0.000 0.752 299 L CB -0.638 41.586 42.059 0.274 0.000 0.899 299 L HN 0.301 nan 8.230 nan 0.000 0.433 300 D N 0.329 120.816 120.400 0.144 0.000 2.144 300 D HA -0.135 4.501 4.640 -0.006 0.000 0.200 300 D C 2.288 178.580 176.300 -0.014 0.000 0.978 300 D CA 1.167 55.169 54.000 0.003 0.000 0.833 300 D CB -0.019 40.817 40.800 0.061 0.000 0.961 300 D HN 0.310 nan 8.370 nan 0.000 0.470 301 I N -0.043 120.586 120.570 0.099 0.000 2.226 301 I HA -0.266 3.901 4.170 -0.006 0.000 0.245 301 I C 1.964 178.107 176.117 0.043 0.000 1.100 301 I CA 0.817 62.158 61.300 0.068 0.000 1.374 301 I CB -0.195 37.796 38.000 -0.016 0.000 1.057 301 I HN -0.098 nan 8.210 nan 0.000 0.413 302 F N -0.082 119.920 119.950 0.087 0.000 2.407 302 F HA -0.116 4.407 4.527 -0.006 0.000 0.299 302 F C 2.236 178.183 175.800 0.245 0.000 1.097 302 F CA 0.877 58.962 58.000 0.143 0.000 1.422 302 F CB -0.374 38.643 39.000 0.029 0.000 1.067 302 F HN -0.178 nan 8.300 nan 0.000 0.539 303 V N -1.130 118.952 119.914 0.281 0.000 2.407 303 V HA -0.240 3.877 4.120 -0.006 0.000 0.245 303 V C 1.897 178.010 176.094 0.031 0.000 1.041 303 V CA 1.958 64.315 62.300 0.096 0.000 1.040 303 V CB -0.620 31.085 31.823 -0.197 0.000 0.671 303 V HN 0.364 nan 8.190 nan 0.000 0.455 304 H N -1.256 117.895 119.070 0.134 0.000 2.431 304 H HA 0.118 4.671 4.556 -0.006 0.000 0.295 304 H C 0.478 175.839 175.328 0.054 0.000 1.038 304 H CA 1.016 57.112 56.048 0.080 0.000 1.360 304 H CB 0.558 30.357 29.762 0.062 0.000 1.433 304 H HN 0.313 nan 8.280 nan 0.000 0.536 305 D N 0.048 120.531 120.400 0.138 0.000 3.118 305 D HA 0.086 4.723 4.640 -0.006 0.000 0.259 305 D C -2.829 173.433 176.300 -0.063 0.000 1.292 305 D CA -1.665 52.367 54.000 0.054 0.000 0.784 305 D CB 0.574 41.413 40.800 0.064 0.000 1.413 305 D HN 0.018 nan 8.370 nan 0.000 0.583 306 P HA 0.206 nan 4.420 nan 0.000 0.267 306 P C -2.393 174.733 177.300 -0.289 0.000 1.205 306 P CA -0.819 62.049 63.100 -0.387 0.000 0.765 306 P CB 0.351 31.983 31.700 -0.114 0.000 0.828 307 P HA 0.326 nan 4.420 nan 0.000 0.278 307 P C -2.624 174.667 177.300 -0.015 0.000 1.238 307 P CA -1.940 61.086 63.100 -0.123 0.000 0.794 307 P CB -0.517 31.158 31.700 -0.042 0.000 0.955 308 P HA 0.161 nan 4.420 nan 0.000 0.269 308 P C -2.081 175.242 177.300 0.038 0.000 1.215 308 P CA -0.858 62.241 63.100 -0.002 0.000 0.780 308 P CB -0.874 30.817 31.700 -0.014 0.000 0.898 309 P HA 0.332 nan 4.420 nan 0.000 0.274 309 P C -1.224 176.003 177.300 -0.122 0.000 1.237 309 P CA -0.120 62.937 63.100 -0.073 0.000 0.793 309 P CB 0.907 32.512 31.700 -0.159 0.000 0.977 310 A N 0.601 123.256 122.820 -0.275 0.000 2.532 310 A HA 0.681 4.997 4.320 -0.006 0.000 0.290 310 A C -0.909 176.420 177.584 -0.425 0.000 1.143 310 A CA -0.625 51.230 52.037 -0.303 0.000 0.728 310 A CB 1.472 20.235 19.000 -0.396 0.000 1.317 310 A HN 0.438 nan 8.150 nan 0.000 0.414 311 S N -0.420 115.170 115.700 -0.183 0.000 2.736 311 S HA 0.604 5.071 4.470 -0.006 0.000 0.285 311 S C -0.132 174.444 174.600 -0.039 0.000 1.163 311 S CA 0.127 58.293 58.200 -0.057 0.000 1.025 311 S CB 0.793 63.986 63.200 -0.013 0.000 1.030 311 S HN 1.905 nan 8.310 nan 0.000 0.486 312 A N 3.376 126.177 122.820 -0.031 0.000 2.466 312 A HA 0.640 4.957 4.320 -0.006 0.000 0.238 312 A C 0.661 177.845 177.584 -0.666 0.000 1.074 312 A CA 0.215 52.036 52.037 -0.360 0.000 0.774 312 A CB -0.040 18.669 19.000 -0.485 0.000 1.015 312 A HN 1.275 nan 8.150 nan 0.000 0.498 313 A N 0.931 123.435 122.820 -0.525 0.000 2.331 313 A HA 0.694 5.011 4.320 -0.006 0.000 0.283 313 A C -0.547 176.752 177.584 -0.475 0.000 1.142 313 A CA -0.135 51.676 52.037 -0.377 0.000 0.812 313 A CB -0.112 18.818 19.000 -0.117 0.000 1.074 313 A HN 0.649 nan 8.150 nan 0.000 0.497 314 F N 0.000 120.034 119.950 0.140 0.000 2.286 314 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 314 F CA 0.000 58.077 58.000 0.128 0.000 1.383 314 F CB 0.000 39.043 39.000 0.072 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574