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 1tex_1_B DATA FIRST_RESID 4 DATA SEQUENCE HPTAYLVLAS QRSGSTLLVE SLRATGVAGE PQEFFQYLPN TSMSPQPREW DATA SEQUENCE FADVEDQSIL RLLDPLIEGK PDLAPATIWR DYIQTVGRTP NGVWGGKLMW DATA SEQUENCE NQTPLLVQRA KDLPDRSGSG LLSAIRDVVG SDPVLIHIHR PDVVSQAVSF DATA SEQUENCE WRAVQTRVWR XXXXXXXDAR AEYHAGAIAH VITMLRAQEE GWRAWFTEEN DATA SEQUENCE VEPIDVDYPY LWRNLTEVVG TVLEALGQDP RLAPKXXXXX XXXXRSDEWV DATA SEQUENCE ERYRRDXXXX XLPL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.351 175.328 0.038 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.776 29.762 0.024 0.000 1.292 5 P HA 0.269 nan 4.420 nan 0.000 0.269 5 P C 1.032 178.385 177.300 0.087 0.000 1.209 5 P CA 0.751 63.891 63.100 0.068 0.000 0.776 5 P CB 1.157 32.906 31.700 0.082 0.000 0.876 6 T N -1.785 112.827 114.554 0.096 0.000 3.129 6 T HA 0.610 4.961 4.350 0.002 0.000 0.267 6 T C 0.215 175.026 174.700 0.184 0.000 1.018 6 T CA -0.252 61.917 62.100 0.116 0.000 0.903 6 T CB 0.017 68.933 68.868 0.080 0.000 1.067 6 T HN 0.557 nan 8.240 nan 0.000 0.549 7 A N 1.194 124.148 122.820 0.223 0.000 2.566 7 A HA 0.685 5.006 4.320 0.002 0.000 0.297 7 A C -1.434 176.379 177.584 0.381 0.000 1.059 7 A CA -1.319 50.914 52.037 0.327 0.000 0.691 7 A CB 1.043 20.210 19.000 0.279 0.000 1.282 7 A HN 0.552 nan 8.150 nan 0.000 0.401 8 Y N 0.060 120.528 120.300 0.281 0.000 2.562 8 Y HA 0.900 5.451 4.550 0.002 0.000 0.343 8 Y C -1.102 174.981 175.900 0.305 0.000 1.025 8 Y CA -1.772 56.462 58.100 0.223 0.000 1.082 8 Y CB 1.694 40.228 38.460 0.125 0.000 1.264 8 Y HN 0.837 nan 8.280 nan 0.000 0.478 9 L N 2.517 123.952 121.223 0.352 0.000 2.505 9 L HA 0.657 4.998 4.340 0.002 0.000 0.266 9 L C -1.906 175.128 176.870 0.272 0.000 0.954 9 L CA -0.673 54.342 54.840 0.291 0.000 0.852 9 L CB 2.163 44.436 42.059 0.357 0.000 1.282 9 L HN 0.668 nan 8.230 nan 0.000 0.403 10 V N 6.054 126.116 119.914 0.245 0.000 2.383 10 V HA 0.445 4.566 4.120 0.002 0.000 0.275 10 V C 0.084 176.275 176.094 0.162 0.000 1.036 10 V CA -0.444 61.979 62.300 0.204 0.000 0.889 10 V CB 1.283 33.233 31.823 0.212 0.000 0.985 10 V HN 0.607 nan 8.190 nan 0.000 0.459 11 L N 5.108 126.359 121.223 0.047 0.000 2.295 11 L HA 0.904 5.245 4.340 0.002 0.000 0.285 11 L C 0.326 177.211 176.870 0.025 0.000 1.035 11 L CA 0.016 54.758 54.840 -0.163 0.000 0.806 11 L CB 1.300 42.797 42.059 -0.937 0.000 1.214 11 L HN 0.845 nan 8.230 nan 0.000 0.426 12 A N 2.449 125.519 122.820 0.417 0.000 2.809 12 A HA 0.814 5.135 4.320 0.002 0.000 0.310 12 A C -1.081 176.889 177.584 0.642 0.000 1.138 12 A CA -0.017 52.317 52.037 0.495 0.000 0.610 12 A CB 1.512 20.703 19.000 0.319 0.000 1.432 12 A HN 0.615 nan 8.150 nan 0.000 0.597 13 S N -0.845 115.115 115.700 0.433 0.000 2.618 13 S HA 0.638 5.109 4.470 0.002 0.000 0.277 13 S C -1.157 173.621 174.600 0.297 0.000 1.138 13 S CA -0.500 57.923 58.200 0.372 0.000 0.844 13 S CB 1.436 64.837 63.200 0.335 0.000 1.127 13 S HN 0.738 nan 8.310 nan 0.000 0.474 14 Q N 1.742 121.723 119.800 0.301 0.000 2.311 14 Q HA 0.422 4.763 4.340 0.002 0.000 0.272 14 Q C -0.121 176.092 176.000 0.355 0.000 1.012 14 Q CA 0.371 56.371 55.803 0.329 0.000 0.891 14 Q CB 0.230 29.223 28.738 0.425 0.000 1.201 14 Q HN 0.544 nan 8.270 nan 0.000 0.391 15 R N 1.243 121.932 120.500 0.315 0.000 3.146 15 R HA -0.165 4.176 4.340 0.002 0.000 0.250 15 R C -0.377 176.050 176.300 0.212 0.000 0.912 15 R CA 0.976 57.236 56.100 0.267 0.000 0.633 15 R CB -2.377 28.102 30.300 0.297 0.000 1.180 15 R HN 0.907 nan 8.270 nan 0.000 0.464 16 S N -2.597 113.216 115.700 0.188 0.000 2.733 16 S HA 0.351 4.822 4.470 0.002 0.000 0.247 16 S C 1.206 175.882 174.600 0.126 0.000 1.043 16 S CA 0.695 58.989 58.200 0.158 0.000 1.066 16 S CB 1.641 64.950 63.200 0.182 0.000 1.045 16 S HN 0.968 nan 8.310 nan 0.000 0.586 17 G N 1.777 110.652 108.800 0.125 0.000 2.352 17 G HA2 -0.327 3.634 3.960 0.002 0.000 0.204 17 G HA3 -0.327 3.634 3.960 0.002 0.000 0.204 17 G C 1.220 176.178 174.900 0.097 0.000 1.004 17 G CA 0.453 45.613 45.100 0.100 0.000 0.648 17 G HN 1.003 nan 8.290 nan 0.000 0.491 18 S N 0.811 116.580 115.700 0.114 0.000 2.422 18 S HA -0.293 4.178 4.470 0.002 0.000 0.241 18 S C 2.207 176.863 174.600 0.092 0.000 1.076 18 S CA 2.884 61.151 58.200 0.111 0.000 1.066 18 S CB -1.390 61.894 63.200 0.140 0.000 0.890 18 S HN 0.953 nan 8.310 nan 0.000 0.465 19 T N 3.224 117.831 114.554 0.090 0.000 2.635 19 T HA -0.148 4.203 4.350 0.002 0.000 0.267 19 T C 2.430 177.166 174.700 0.059 0.000 1.040 19 T CA 2.183 64.326 62.100 0.071 0.000 1.156 19 T CB -1.522 67.393 68.868 0.079 0.000 0.863 19 T HN 0.647 nan 8.240 nan 0.000 0.430 20 L N 1.550 122.809 121.223 0.060 0.000 1.990 20 L HA 0.122 4.464 4.340 0.002 0.000 0.213 20 L C 2.706 179.600 176.870 0.040 0.000 1.072 20 L CA 2.220 57.088 54.840 0.048 0.000 0.755 20 L CB -1.912 40.176 42.059 0.049 0.000 0.889 20 L HN 0.445 nan 8.230 nan 0.000 0.432 21 L N -0.913 120.336 121.223 0.043 0.000 1.971 21 L HA -0.223 4.118 4.340 0.002 0.000 0.215 21 L C 2.647 179.538 176.870 0.034 0.000 1.072 21 L CA 2.202 57.060 54.840 0.030 0.000 0.758 21 L CB -0.205 41.874 42.059 0.034 0.000 0.889 21 L HN 0.325 nan 8.230 nan 0.000 0.433 22 V N -0.155 119.796 119.914 0.061 0.000 2.307 22 V HA -0.227 3.894 4.120 0.002 0.000 0.245 22 V C 2.581 178.711 176.094 0.060 0.000 1.045 22 V CA 1.690 64.043 62.300 0.088 0.000 1.024 22 V CB -0.328 31.556 31.823 0.102 0.000 0.651 22 V HN 0.483 nan 8.190 nan 0.000 0.449 23 E N -0.336 119.887 120.200 0.038 0.000 2.110 23 E HA -0.171 4.180 4.350 0.002 0.000 0.193 23 E C 2.449 179.061 176.600 0.021 0.000 0.988 23 E CA 1.485 57.899 56.400 0.024 0.000 0.804 23 E CB -0.591 29.121 29.700 0.021 0.000 0.745 23 E HN 0.513 nan 8.360 nan 0.000 0.458 24 S N 0.355 116.067 115.700 0.020 0.000 2.370 24 S HA -0.109 4.362 4.470 0.002 0.000 0.226 24 S C 2.042 176.642 174.600 0.001 0.000 1.033 24 S CA 0.769 58.975 58.200 0.010 0.000 1.011 24 S CB -0.157 63.048 63.200 0.008 0.000 0.852 24 S HN 0.146 nan 8.310 nan 0.000 0.457 25 L N 1.039 122.260 121.223 -0.003 0.000 1.994 25 L HA -0.126 4.215 4.340 0.002 0.000 0.208 25 L C 2.727 179.609 176.870 0.020 0.000 1.071 25 L CA 1.766 56.597 54.840 -0.015 0.000 0.745 25 L CB -0.532 41.502 42.059 -0.041 0.000 0.892 25 L HN 0.285 nan 8.230 nan 0.000 0.431 26 R N 0.334 120.858 120.500 0.039 0.000 2.119 26 R HA -0.260 4.081 4.340 0.002 0.000 0.246 26 R C 2.228 178.539 176.300 0.018 0.000 1.146 26 R CA 1.746 57.865 56.100 0.032 0.000 0.962 26 R CB -0.376 29.932 30.300 0.013 0.000 0.863 26 R HN 0.387 nan 8.270 nan 0.000 0.442 27 A N 0.427 123.254 122.820 0.012 0.000 1.986 27 A HA -0.225 4.096 4.320 0.002 0.000 0.220 27 A C 2.263 179.851 177.584 0.007 0.000 1.171 27 A CA 2.308 54.349 52.037 0.008 0.000 0.640 27 A CB -1.221 17.783 19.000 0.007 0.000 0.811 27 A HN 0.730 nan 8.150 nan 0.000 0.451 28 T N -2.925 111.632 114.554 0.005 0.000 2.737 28 T HA 0.121 4.472 4.350 0.002 0.000 0.269 28 T C 1.692 176.398 174.700 0.009 0.000 1.040 28 T CA 1.917 64.019 62.100 0.004 0.000 1.142 28 T CB -0.881 67.985 68.868 -0.003 0.000 0.861 28 T HN 1.952 nan 8.240 nan 0.000 0.456 29 G N -0.079 108.730 108.800 0.015 0.000 2.143 29 G HA2 -0.242 3.719 3.960 0.002 0.000 0.248 29 G HA3 -0.242 3.719 3.960 0.002 0.000 0.248 29 G C 0.672 175.587 174.900 0.024 0.000 0.991 29 G CA 0.617 45.727 45.100 0.018 0.000 0.689 29 G HN 1.702 nan 8.290 nan 0.000 0.522 30 V N -4.534 115.398 119.914 0.030 0.000 3.252 30 V HA 0.813 4.934 4.120 0.002 0.000 0.320 30 V C 0.930 177.066 176.094 0.069 0.000 1.459 30 V CA 0.813 63.137 62.300 0.040 0.000 1.095 30 V CB 0.519 32.358 31.823 0.028 0.000 0.997 30 V HN 1.565 nan 8.190 nan 0.000 0.469 31 A N 0.513 123.386 122.820 0.089 0.000 2.956 31 A HA 0.792 5.114 4.320 0.002 0.000 0.294 31 A C 1.058 178.788 177.584 0.244 0.000 0.993 31 A CA 0.300 52.456 52.037 0.197 0.000 1.032 31 A CB -0.598 18.453 19.000 0.085 0.000 1.129 31 A HN 1.826 nan 8.150 nan 0.000 0.505 32 G N 0.061 108.926 108.800 0.108 0.000 2.752 32 G HA2 -0.135 3.826 3.960 0.002 0.000 0.234 32 G HA3 -0.135 3.826 3.960 0.002 0.000 0.234 32 G C -0.450 174.414 174.900 -0.060 0.000 1.367 32 G CA -0.192 44.899 45.100 -0.016 0.000 0.879 32 G HN 0.424 nan 8.290 nan 0.000 0.563 33 E N 1.538 121.645 120.200 -0.155 0.000 2.916 33 E HA 0.295 4.646 4.350 0.002 0.000 0.217 33 E C -2.330 174.145 176.600 -0.208 0.000 1.100 33 E CA -1.403 54.926 56.400 -0.118 0.000 0.891 33 E CB 1.671 31.335 29.700 -0.059 0.000 1.311 33 E HN 0.421 nan 8.360 nan 0.000 0.421 34 P HA 0.022 nan 4.420 nan 0.000 0.268 34 P C -0.076 176.980 177.300 -0.407 0.000 1.205 34 P CA 0.156 63.045 63.100 -0.351 0.000 0.771 34 P CB 1.225 32.809 31.700 -0.194 0.000 0.858 35 Q N 0.920 120.307 119.800 -0.688 0.000 2.648 35 Q HA 0.240 4.581 4.340 0.002 0.000 0.300 35 Q C -0.518 175.100 176.000 -0.636 0.000 0.954 35 Q CA -0.687 54.659 55.803 -0.760 0.000 0.757 35 Q CB 1.450 29.466 28.738 -1.204 0.000 1.482 35 Q HN 0.456 nan 8.270 nan 0.000 0.437 36 E N 1.278 121.231 120.200 -0.411 0.000 2.261 36 E HA 0.102 4.454 4.350 0.002 0.000 0.308 36 E C 0.198 176.635 176.600 -0.273 0.000 1.400 36 E CA -0.085 56.180 56.400 -0.226 0.000 1.542 36 E CB -0.228 29.364 29.700 -0.180 0.000 1.369 36 E HN 0.318 nan 8.360 nan 0.000 0.493 37 F N -0.344 119.454 119.950 -0.253 0.000 2.287 37 F HA -0.190 4.338 4.527 0.002 0.000 0.301 37 F C 1.120 176.599 175.800 -0.536 0.000 1.069 37 F CA 1.133 58.860 58.000 -0.456 0.000 1.372 37 F CB -0.129 38.347 39.000 -0.874 0.000 1.056 37 F HN 0.365 nan 8.300 nan 0.000 0.523 38 F N -0.629 119.484 119.950 0.272 0.000 2.639 38 F HA 0.130 4.658 4.527 0.002 0.000 0.302 38 F C 2.026 177.814 175.800 -0.020 0.000 1.097 38 F CA -0.307 57.826 58.000 0.222 0.000 1.294 38 F CB -1.035 38.092 39.000 0.212 0.000 1.027 38 F HN 0.032 nan 8.300 nan 0.000 0.550 39 Q N -0.167 119.509 119.800 -0.206 0.000 2.230 39 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 39 Q C -0.278 175.456 176.000 -0.444 0.000 0.963 39 Q CA 0.953 56.515 55.803 -0.401 0.000 0.866 39 Q CB -0.586 27.815 28.738 -0.562 0.000 0.931 39 Q HN 0.337 nan 8.270 nan 0.000 0.452 40 Y N 1.620 121.948 120.300 0.047 0.000 2.465 40 Y HA 0.171 4.722 4.550 0.002 0.000 0.331 40 Y C 0.118 176.008 175.900 -0.018 0.000 1.102 40 Y CA -1.019 57.089 58.100 0.012 0.000 1.358 40 Y CB 0.165 38.653 38.460 0.046 0.000 1.213 40 Y HN 0.035 nan 8.280 nan 0.000 0.525 41 L N 7.006 128.264 121.223 0.058 0.000 2.426 41 L HA 0.106 4.447 4.340 0.002 0.000 0.271 41 L C -1.094 175.776 176.870 0.001 0.000 1.169 41 L CA -2.063 52.768 54.840 -0.015 0.000 0.836 41 L CB 0.323 42.348 42.059 -0.056 0.000 1.112 41 L HN 0.456 nan 8.230 nan 0.000 0.465 42 P HA -0.061 nan 4.420 nan 0.000 0.222 42 P C 0.867 178.133 177.300 -0.057 0.000 1.153 42 P CA 1.385 64.445 63.100 -0.067 0.000 0.798 42 P CB 0.067 31.698 31.700 -0.114 0.000 0.796 43 N N 0.065 118.734 118.700 -0.053 0.000 2.416 43 N HA -0.051 4.690 4.740 0.002 0.000 0.177 43 N C 1.612 177.103 175.510 -0.032 0.000 1.036 43 N CA 1.701 54.724 53.050 -0.045 0.000 0.901 43 N CB -1.074 37.384 38.487 -0.047 0.000 0.976 43 N HN 0.383 nan 8.380 nan 0.000 0.444 44 T N -4.745 109.796 114.554 -0.022 0.000 3.003 44 T HA 0.215 4.566 4.350 0.002 0.000 0.261 44 T C 0.825 175.526 174.700 0.002 0.000 1.003 44 T CA 0.997 63.092 62.100 -0.009 0.000 0.917 44 T CB -0.555 68.310 68.868 -0.005 0.000 1.084 44 T HN 0.397 nan 8.240 nan 0.000 0.522 45 S N 1.115 116.820 115.700 0.009 0.000 3.405 45 S HA -0.181 4.290 4.470 0.002 0.000 0.378 45 S C -0.008 174.624 174.600 0.053 0.000 1.012 45 S CA 0.896 59.105 58.200 0.015 0.000 1.144 45 S CB -2.101 61.067 63.200 -0.053 0.000 0.903 45 S HN 0.761 nan 8.310 nan 0.000 0.470 46 M N 0.835 120.508 119.600 0.123 0.000 2.644 46 M HA 0.425 4.906 4.480 0.002 0.000 0.304 46 M C 0.631 177.064 176.300 0.222 0.000 1.215 46 M CA -0.561 54.854 55.300 0.192 0.000 0.871 46 M CB 2.057 34.709 32.600 0.087 0.000 1.740 46 M HN 0.280 nan 8.290 nan 0.000 0.464 47 S N 0.936 116.763 115.700 0.212 0.000 2.559 47 S HA 0.168 4.639 4.470 0.002 0.000 0.282 47 S C -2.581 171.984 174.600 -0.058 0.000 1.336 47 S CA -0.924 57.254 58.200 -0.037 0.000 1.037 47 S CB -0.740 62.417 63.200 -0.072 0.000 0.853 47 S HN 0.361 nan 8.310 nan 0.000 0.523 48 P HA 0.111 nan 4.420 nan 0.000 0.262 48 P C -0.467 176.798 177.300 -0.059 0.000 1.182 48 P CA 0.239 63.177 63.100 -0.270 0.000 0.761 48 P CB 0.220 31.509 31.700 -0.686 0.000 0.795 49 Q N 4.839 124.635 119.800 -0.006 0.000 2.205 49 Q HA 0.228 4.569 4.340 0.002 0.000 0.249 49 Q C -1.504 174.663 176.000 0.279 0.000 0.948 49 Q CA -1.807 54.082 55.803 0.143 0.000 0.895 49 Q CB 0.515 29.311 28.738 0.098 0.000 1.249 49 Q HN 0.284 nan 8.270 nan 0.000 0.458 50 P HA -0.232 nan 4.420 nan 0.000 0.215 50 P C 0.635 178.220 177.300 0.476 0.000 1.163 50 P CA 1.453 64.831 63.100 0.463 0.000 0.894 50 P CB 0.196 32.064 31.700 0.280 0.000 0.791 51 R N -0.471 120.203 120.500 0.290 0.000 2.293 51 R HA -0.106 4.235 4.340 0.002 0.000 0.219 51 R C 1.955 178.395 176.300 0.234 0.000 1.091 51 R CA 0.967 57.217 56.100 0.251 0.000 1.004 51 R CB -0.278 30.106 30.300 0.140 0.000 0.865 51 R HN 0.391 nan 8.270 nan 0.000 0.469 52 E N -1.082 119.234 120.200 0.195 0.000 2.140 52 E HA -0.118 4.233 4.350 0.002 0.000 0.191 52 E C 1.297 177.943 176.600 0.076 0.000 0.973 52 E CA 0.527 56.965 56.400 0.062 0.000 0.829 52 E CB 0.039 29.695 29.700 -0.074 0.000 0.781 52 E HN 0.328 nan 8.360 nan 0.000 0.466 53 W N -0.520 120.826 121.300 0.077 0.000 2.421 53 W HA -0.087 4.573 4.660 0.001 0.000 0.270 53 W C 0.669 176.998 176.519 -0.316 0.000 1.233 53 W CA 0.402 57.698 57.345 -0.081 0.000 1.226 53 W CB 0.172 29.614 29.460 -0.030 0.000 1.121 53 W HN 0.020 nan 8.180 nan 0.000 0.579 54 F N -0.782 119.331 119.950 0.272 0.000 2.772 54 F HA 0.349 4.877 4.527 0.001 0.000 0.302 54 F C 1.661 177.473 175.800 0.020 0.000 1.136 54 F CA -0.092 57.929 58.000 0.034 0.000 1.322 54 F CB -0.675 38.299 39.000 -0.044 0.000 0.967 54 F HN -0.168 nan 8.300 nan 0.000 0.513 55 A N 0.184 123.103 122.820 0.165 0.000 2.131 55 A HA -0.197 4.124 4.320 0.002 0.000 0.220 55 A C 1.861 179.502 177.584 0.096 0.000 1.158 55 A CA 2.043 54.146 52.037 0.109 0.000 0.665 55 A CB -0.498 18.538 19.000 0.059 0.000 0.795 55 A HN 0.442 nan 8.150 nan 0.000 0.460 56 D N -1.132 119.342 120.400 0.123 0.000 2.369 56 D HA 0.131 4.772 4.640 0.002 0.000 0.211 56 D C -0.024 176.343 176.300 0.113 0.000 1.077 56 D CA -0.093 53.978 54.000 0.118 0.000 0.842 56 D CB -0.400 40.488 40.800 0.146 0.000 0.947 56 D HN 0.100 nan 8.370 nan 0.000 0.509 57 V N 1.147 121.111 119.914 0.083 0.000 2.432 57 V HA 0.461 4.582 4.120 0.002 0.000 0.271 57 V C 1.259 177.365 176.094 0.021 0.000 1.046 57 V CA 0.427 62.743 62.300 0.028 0.000 0.945 57 V CB 0.724 32.522 31.823 -0.043 0.000 0.992 57 V HN 0.353 nan 8.190 nan 0.000 0.471 58 E N 2.773 122.983 120.200 0.017 0.000 2.501 58 E HA 0.083 4.434 4.350 0.002 0.000 0.201 58 E C 0.560 177.158 176.600 -0.002 0.000 1.016 58 E CA -0.097 56.310 56.400 0.011 0.000 0.920 58 E CB 0.210 29.922 29.700 0.020 0.000 1.023 58 E HN 0.782 nan 8.360 nan 0.000 0.474 59 D N 0.502 120.889 120.400 -0.020 0.000 2.342 59 D HA 0.047 4.688 4.640 0.002 0.000 0.260 59 D C 1.152 177.425 176.300 -0.046 0.000 1.278 59 D CA -0.134 53.852 54.000 -0.024 0.000 0.910 59 D CB 1.499 42.283 40.800 -0.026 0.000 1.079 59 D HN 0.108 nan 8.370 nan 0.000 0.496 60 Q N 2.565 122.357 119.800 -0.013 0.000 2.226 60 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 60 Q C 1.718 177.712 176.000 -0.010 0.000 0.975 60 Q CA 1.717 57.514 55.803 -0.011 0.000 0.866 60 Q CB -0.293 28.448 28.738 0.006 0.000 0.915 60 Q HN 0.527 nan 8.270 nan 0.000 0.440 61 S N -0.751 114.960 115.700 0.018 0.000 2.423 61 S HA -0.131 4.340 4.470 0.002 0.000 0.231 61 S C 1.859 176.468 174.600 0.014 0.000 1.014 61 S CA 0.956 59.197 58.200 0.068 0.000 0.965 61 S CB -0.529 62.775 63.200 0.173 0.000 0.785 61 S HN 0.572 nan 8.310 nan 0.000 0.495 62 I N -0.183 120.275 120.570 -0.187 0.000 2.628 62 I HA 0.175 4.347 4.170 0.002 0.000 0.255 62 I C 2.129 178.137 176.117 -0.181 0.000 1.119 62 I CA 0.538 61.619 61.300 -0.365 0.000 1.448 62 I CB -0.313 37.180 38.000 -0.845 0.000 1.133 62 I HN 0.176 nan 8.210 nan 0.000 0.438 63 L N 1.750 122.879 121.223 -0.156 0.000 2.021 63 L HA -0.244 4.098 4.340 0.002 0.000 0.215 63 L C 2.984 179.829 176.870 -0.043 0.000 1.074 63 L CA 2.382 57.173 54.840 -0.082 0.000 0.760 63 L CB -0.930 41.103 42.059 -0.043 0.000 0.889 63 L HN 0.457 nan 8.230 nan 0.000 0.433 64 R N 0.537 121.020 120.500 -0.028 0.000 2.241 64 R HA -0.153 4.188 4.340 0.002 0.000 0.224 64 R C 1.857 178.142 176.300 -0.025 0.000 1.101 64 R CA 1.188 57.279 56.100 -0.014 0.000 0.995 64 R CB -0.561 29.740 30.300 0.001 0.000 0.870 64 R HN 0.394 nan 8.270 nan 0.000 0.463 65 L N 0.595 121.794 121.223 -0.039 0.000 2.395 65 L HA 0.097 4.438 4.340 0.002 0.000 0.218 65 L C 0.206 176.997 176.870 -0.131 0.000 1.130 65 L CA 0.009 54.797 54.840 -0.086 0.000 0.826 65 L CB -0.101 41.899 42.059 -0.099 0.000 0.941 65 L HN 0.071 nan 8.230 nan 0.000 0.451 66 L N -0.142 121.033 121.223 -0.080 0.000 2.322 66 L HA 0.289 4.630 4.340 0.002 0.000 0.279 66 L C 0.124 176.988 176.870 -0.010 0.000 1.036 66 L CA -0.497 54.316 54.840 -0.046 0.000 0.807 66 L CB 0.728 42.797 42.059 0.016 0.000 1.226 66 L HN -0.099 nan 8.230 nan 0.000 0.433 67 D N 3.529 123.932 120.400 0.004 0.000 2.406 67 D HA 0.062 4.703 4.640 0.002 0.000 0.234 67 D C -2.025 174.296 176.300 0.036 0.000 1.196 67 D CA -0.310 53.702 54.000 0.020 0.000 0.881 67 D CB 0.208 41.028 40.800 0.034 0.000 1.205 67 D HN 0.324 nan 8.370 nan 0.000 0.453 68 P HA 0.150 nan 4.420 nan 0.000 0.278 68 P C -0.181 177.143 177.300 0.041 0.000 1.238 68 P CA -0.433 62.686 63.100 0.032 0.000 0.794 68 P CB 0.687 32.400 31.700 0.022 0.000 0.955 69 L N 2.104 123.352 121.223 0.042 0.000 2.483 69 L HA 0.090 4.431 4.340 0.002 0.000 0.276 69 L C 0.878 177.766 176.870 0.030 0.000 1.213 69 L CA 0.004 54.868 54.840 0.041 0.000 0.843 69 L CB -0.268 41.811 42.059 0.034 0.000 1.107 69 L HN 0.242 nan 8.230 nan 0.000 0.487 70 I N 2.123 122.710 120.570 0.030 0.000 2.392 70 I HA 0.196 4.367 4.170 0.002 0.000 0.295 70 I C 0.329 176.454 176.117 0.015 0.000 0.985 70 I CA -0.367 60.946 61.300 0.022 0.000 1.221 70 I CB 1.315 39.330 38.000 0.026 0.000 1.366 70 I HN 0.655 nan 8.210 nan 0.000 0.467 71 E N 4.644 124.849 120.200 0.008 0.000 2.227 71 E HA 0.513 4.864 4.350 0.002 0.000 0.282 71 E C -0.237 176.362 176.600 -0.001 0.000 1.015 71 E CA -0.370 56.031 56.400 0.002 0.000 0.823 71 E CB 1.481 31.180 29.700 -0.001 0.000 1.081 71 E HN 0.787 nan 8.360 nan 0.000 0.396 72 G N 3.787 112.584 108.800 -0.004 0.000 3.075 72 G HA2 0.381 4.342 3.960 0.002 0.000 0.156 72 G HA3 0.381 4.342 3.960 0.002 0.000 0.156 72 G C -0.728 174.163 174.900 -0.015 0.000 1.403 72 G CA -0.515 44.581 45.100 -0.008 0.000 1.033 72 G HN 0.612 nan 8.290 nan 0.000 0.589 73 K N -0.266 120.121 120.400 -0.022 0.000 2.502 73 K HA 0.496 4.817 4.320 0.002 0.000 0.257 73 K C -3.256 173.325 176.600 -0.033 0.000 0.938 73 K CA -1.845 54.426 56.287 -0.027 0.000 0.819 73 K CB 2.510 34.992 32.500 -0.030 0.000 1.333 73 K HN 0.069 nan 8.250 nan 0.000 0.434 74 P HA -0.082 nan 4.420 nan 0.000 0.264 74 P C -0.892 176.378 177.300 -0.049 0.000 1.183 74 P CA 0.171 63.244 63.100 -0.044 0.000 0.763 74 P CB 0.384 32.057 31.700 -0.045 0.000 0.807 75 D N 2.583 122.949 120.400 -0.056 0.000 2.348 75 D HA 0.077 4.718 4.640 0.002 0.000 0.253 75 D C 0.239 176.500 176.300 -0.065 0.000 1.161 75 D CA 0.220 54.183 54.000 -0.060 0.000 0.876 75 D CB 0.379 41.141 40.800 -0.062 0.000 1.160 75 D HN 0.232 nan 8.370 nan 0.000 0.459 76 L N 2.643 123.835 121.223 -0.053 0.000 2.906 76 L HA 0.369 4.710 4.340 0.002 0.000 0.255 76 L C 0.925 177.774 176.870 -0.035 0.000 1.166 76 L CA -0.464 54.347 54.840 -0.048 0.000 0.977 76 L CB 0.252 42.287 42.059 -0.040 0.000 1.313 76 L HN 0.378 nan 8.230 nan 0.000 0.549 77 A N 1.396 124.202 122.820 -0.023 0.000 2.566 77 A HA 0.279 4.600 4.320 0.002 0.000 0.245 77 A C -2.012 175.581 177.584 0.014 0.000 1.056 77 A CA -0.700 51.345 52.037 0.013 0.000 0.757 77 A CB -0.713 18.325 19.000 0.063 0.000 0.979 77 A HN 0.002 nan 8.150 nan 0.000 0.508 78 P HA 0.091 nan 4.420 nan 0.000 0.266 78 P C 1.113 178.462 177.300 0.081 0.000 1.193 78 P CA 0.748 63.866 63.100 0.030 0.000 0.770 78 P CB 0.569 32.290 31.700 0.034 0.000 0.836 79 A N 3.060 125.914 122.820 0.056 0.000 1.884 79 A HA -0.271 4.051 4.320 0.002 0.000 0.219 79 A C 2.124 179.856 177.584 0.247 0.000 1.197 79 A CA 2.906 55.022 52.037 0.132 0.000 0.637 79 A CB -2.121 16.921 19.000 0.070 0.000 0.827 79 A HN 0.663 nan 8.150 nan 0.000 0.450 80 T N -2.039 112.601 114.554 0.143 0.000 2.788 80 T HA -0.088 4.263 4.350 0.002 0.000 0.268 80 T C 1.782 176.556 174.700 0.123 0.000 1.044 80 T CA 1.561 63.732 62.100 0.117 0.000 1.139 80 T CB -0.499 68.406 68.868 0.062 0.000 0.867 80 T HN 0.296 nan 8.240 nan 0.000 0.454 81 I N -0.375 120.275 120.570 0.133 0.000 2.353 81 I HA 0.046 4.217 4.170 0.002 0.000 0.248 81 I C 2.337 178.569 176.117 0.192 0.000 1.119 81 I CA 1.131 62.508 61.300 0.127 0.000 1.417 81 I CB -0.264 37.792 38.000 0.094 0.000 1.078 81 I HN 0.407 nan 8.210 nan 0.000 0.421 82 W N 2.265 123.582 121.300 0.029 0.000 2.355 82 W HA -0.260 4.402 4.660 0.002 0.000 0.309 82 W C 2.807 179.363 176.519 0.063 0.000 1.206 82 W CA 1.984 59.357 57.345 0.047 0.000 1.284 82 W CB -0.305 29.178 29.460 0.038 0.000 1.145 82 W HN -0.005 nan 8.180 nan 0.000 0.502 83 R N 0.525 121.058 120.500 0.055 0.000 2.081 83 R HA -0.182 4.159 4.340 0.002 0.000 0.235 83 R C 1.449 177.599 176.300 -0.249 0.000 1.131 83 R CA 2.277 58.212 56.100 -0.276 0.000 0.960 83 R CB -1.203 29.058 30.300 -0.064 0.000 0.856 83 R HN 0.122 nan 8.270 nan 0.000 0.436 84 D N -0.045 120.303 120.400 -0.086 0.000 2.123 84 D HA -0.140 4.501 4.640 0.002 0.000 0.200 84 D C 1.703 177.952 176.300 -0.085 0.000 0.976 84 D CA 1.034 54.988 54.000 -0.078 0.000 0.831 84 D CB -0.539 40.254 40.800 -0.011 0.000 0.974 84 D HN 0.256 nan 8.370 nan 0.000 0.469 85 Y N 1.220 121.438 120.300 -0.136 0.000 2.165 85 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 85 Y C 2.169 177.942 175.900 -0.213 0.000 1.155 85 Y CA 1.380 59.405 58.100 -0.125 0.000 1.164 85 Y CB -0.304 38.109 38.460 -0.079 0.000 0.978 85 Y HN -0.079 nan 8.280 nan 0.000 0.513 86 I N -0.226 120.155 120.570 -0.316 0.000 2.252 86 I HA -0.320 3.851 4.170 0.002 0.000 0.245 86 I C 2.465 178.290 176.117 -0.487 0.000 1.102 86 I CA 1.464 62.396 61.300 -0.614 0.000 1.385 86 I CB -0.417 37.086 38.000 -0.827 0.000 1.064 86 I HN 0.262 nan 8.210 nan 0.000 0.414 87 Q N -0.348 119.212 119.800 -0.398 0.000 2.181 87 Q HA -0.236 4.105 4.340 0.002 0.000 0.205 87 Q C 2.263 178.179 176.000 -0.140 0.000 0.980 87 Q CA 2.215 57.822 55.803 -0.327 0.000 0.862 87 Q CB -0.077 28.474 28.738 -0.312 0.000 0.905 87 Q HN 0.615 nan 8.270 nan 0.000 0.429 88 T N -2.773 111.658 114.554 -0.205 0.000 3.010 88 T HA 0.023 4.374 4.350 0.002 0.000 0.252 88 T C 1.836 176.431 174.700 -0.175 0.000 1.047 88 T CA 0.623 62.627 62.100 -0.159 0.000 1.140 88 T CB -0.125 68.653 68.868 -0.149 0.000 0.885 88 T HN 0.042 nan 8.240 nan 0.000 0.464 89 V N 1.763 121.483 119.914 -0.324 0.000 2.407 89 V HA 0.089 4.210 4.120 0.002 0.000 0.248 89 V C 2.844 178.920 176.094 -0.031 0.000 1.055 89 V CA 1.835 63.997 62.300 -0.230 0.000 1.049 89 V CB -1.132 30.484 31.823 -0.345 0.000 0.662 89 V HN 0.708 nan 8.190 nan 0.000 0.455 90 G N -0.202 108.582 108.800 -0.026 0.000 3.124 90 G HA2 0.034 3.995 3.960 0.002 0.000 0.212 90 G HA3 0.034 3.995 3.960 0.002 0.000 0.212 90 G C 0.632 175.412 174.900 -0.200 0.000 1.181 90 G CA -0.264 44.762 45.100 -0.123 0.000 0.803 90 G HN 0.425 nan 8.290 nan 0.000 0.529 91 R N 0.708 121.210 120.500 0.004 0.000 2.561 91 R HA 0.425 4.766 4.340 0.002 0.000 0.297 91 R C -0.263 176.056 176.300 0.031 0.000 0.969 91 R CA -0.422 55.719 56.100 0.070 0.000 0.879 91 R CB 1.213 31.619 30.300 0.176 0.000 1.178 91 R HN 0.100 nan 8.270 nan 0.000 0.445 92 T N 2.054 116.631 114.554 0.038 0.000 2.816 92 T HA 0.248 4.599 4.350 0.002 0.000 0.282 92 T C -1.914 172.805 174.700 0.030 0.000 0.993 92 T CA -1.547 60.571 62.100 0.029 0.000 0.994 92 T CB 1.026 69.915 68.868 0.035 0.000 1.025 92 T HN 0.381 nan 8.240 nan 0.000 0.529 93 P HA -0.146 nan 4.420 nan 0.000 0.216 93 P C 1.570 178.885 177.300 0.025 0.000 1.150 93 P CA 0.991 64.103 63.100 0.019 0.000 0.837 93 P CB -0.192 31.516 31.700 0.014 0.000 0.786 94 N N -0.125 118.593 118.700 0.030 0.000 2.417 94 N HA -0.141 4.600 4.740 0.002 0.000 0.187 94 N C 1.344 176.880 175.510 0.043 0.000 1.027 94 N CA 2.005 55.076 53.050 0.035 0.000 0.891 94 N CB -1.358 37.153 38.487 0.039 0.000 0.956 94 N HN 0.284 nan 8.380 nan 0.000 0.442 95 G N -1.868 106.963 108.800 0.052 0.000 2.179 95 G HA2 -0.211 3.750 3.960 0.002 0.000 0.220 95 G HA3 -0.211 3.750 3.960 0.002 0.000 0.220 95 G C -0.357 174.600 174.900 0.095 0.000 0.990 95 G CA 0.105 45.241 45.100 0.060 0.000 0.646 95 G HN 0.357 nan 8.290 nan 0.000 0.517 96 V N 0.229 120.211 119.914 0.113 0.000 2.607 96 V HA 0.687 4.808 4.120 0.002 0.000 0.289 96 V C 0.140 176.355 176.094 0.201 0.000 1.053 96 V CA -0.288 62.113 62.300 0.168 0.000 0.996 96 V CB 1.573 33.497 31.823 0.168 0.000 0.995 96 V HN 0.373 nan 8.190 nan 0.000 0.476 97 W N 3.384 124.695 121.300 0.018 0.000 2.666 97 W HA 0.745 5.406 4.660 0.002 0.000 0.334 97 W C 0.082 176.485 176.519 -0.194 0.000 1.051 97 W CA -0.342 56.965 57.345 -0.062 0.000 1.224 97 W CB 1.911 31.317 29.460 -0.090 0.000 1.405 97 W HN 0.764 nan 8.180 nan 0.000 0.513 98 G N 1.492 109.621 108.800 -1.118 0.000 2.672 98 G HA2 0.740 4.701 3.960 0.002 0.000 0.292 98 G HA3 0.740 4.701 3.960 0.002 0.000 0.292 98 G C -1.191 172.702 174.900 -1.678 0.000 1.375 98 G CA -0.278 43.872 45.100 -1.583 0.000 0.890 98 G HN 1.058 nan 8.290 nan 0.000 0.476 99 G N -0.571 107.616 108.800 -1.021 0.000 2.506 99 G HA2 0.557 4.518 3.960 0.002 0.000 0.292 99 G HA3 0.557 4.518 3.960 0.002 0.000 0.292 99 G C -1.556 173.331 174.900 -0.021 0.000 1.425 99 G CA -0.783 44.074 45.100 -0.405 0.000 0.788 99 G HN 0.547 nan 8.290 nan 0.000 0.490 100 K N -0.230 120.219 120.400 0.082 0.000 2.118 100 K HA 0.686 5.007 4.320 0.002 0.000 0.254 100 K C -1.182 175.614 176.600 0.326 0.000 0.961 100 K CA -0.757 55.633 56.287 0.171 0.000 0.876 100 K CB 2.100 34.654 32.500 0.090 0.000 1.077 100 K HN 0.344 nan 8.250 nan 0.000 0.440 101 L N 3.506 124.931 121.223 0.337 0.000 2.470 101 L HA 0.357 4.698 4.340 0.002 0.000 0.268 101 L C -1.532 175.601 176.870 0.438 0.000 0.964 101 L CA -0.876 54.192 54.840 0.380 0.000 0.839 101 L CB 1.815 44.071 42.059 0.329 0.000 1.276 101 L HN 0.588 nan 8.230 nan 0.000 0.403 102 M N 3.542 123.336 119.600 0.324 0.000 2.314 102 M HA 0.141 4.622 4.480 0.002 0.000 0.342 102 M C 0.570 176.959 176.300 0.148 0.000 1.171 102 M CA -0.197 55.310 55.300 0.345 0.000 1.098 102 M CB 1.259 34.000 32.600 0.235 0.000 1.559 102 M HN 0.679 nan 8.290 nan 0.000 0.459 103 W N 3.344 124.564 121.300 -0.133 0.000 2.363 103 W HA -0.225 4.436 4.660 0.001 0.000 0.296 103 W C 1.373 177.633 176.519 -0.431 0.000 1.212 103 W CA 2.101 58.975 57.345 -0.785 0.000 1.260 103 W CB -0.097 28.666 29.460 -1.162 0.000 1.131 103 W HN 0.867 nan 8.180 nan 0.000 0.530 104 N N 0.938 119.487 118.700 -0.251 0.000 2.443 104 N HA -0.237 4.504 4.740 0.002 0.000 0.184 104 N C 1.197 176.484 175.510 -0.372 0.000 1.037 104 N CA 1.353 54.235 53.050 -0.280 0.000 0.896 104 N CB -1.056 37.415 38.487 -0.026 0.000 0.959 104 N HN 0.410 nan 8.380 nan 0.000 0.442 105 Q N -0.006 119.595 119.800 -0.331 0.000 2.403 105 Q HA 0.047 4.388 4.340 0.002 0.000 0.203 105 Q C 1.651 177.420 176.000 -0.385 0.000 0.932 105 Q CA 0.990 56.636 55.803 -0.262 0.000 0.945 105 Q CB 0.171 28.866 28.738 -0.070 0.000 1.045 105 Q HN 0.650 nan 8.270 nan 0.000 0.511 106 T N -1.546 112.584 114.554 -0.708 0.000 2.777 106 T HA -0.030 4.322 4.350 0.002 0.000 0.266 106 T C -1.018 173.340 174.700 -0.570 0.000 1.040 106 T CA 0.579 62.206 62.100 -0.788 0.000 1.141 106 T CB -1.246 66.796 68.868 -1.378 0.000 0.868 106 T HN 0.066 nan 8.240 nan 0.000 0.444 107 P HA 0.038 nan 4.420 nan 0.000 0.216 107 P C 1.529 178.676 177.300 -0.256 0.000 1.150 107 P CA 0.452 63.339 63.100 -0.355 0.000 0.837 107 P CB -0.201 31.307 31.700 -0.321 0.000 0.786 108 L N -1.086 119.996 121.223 -0.235 0.000 1.989 108 L HA -0.158 4.183 4.340 0.002 0.000 0.211 108 L C 2.426 179.219 176.870 -0.128 0.000 1.071 108 L CA 1.713 56.458 54.840 -0.159 0.000 0.749 108 L CB -1.550 40.452 42.059 -0.095 0.000 0.890 108 L HN -0.060 nan 8.230 nan 0.000 0.431 109 L N -1.696 119.471 121.223 -0.093 0.000 2.056 109 L HA -0.182 4.159 4.340 0.002 0.000 0.207 109 L C 2.344 179.184 176.870 -0.051 0.000 1.078 109 L CA 0.897 55.744 54.840 0.012 0.000 0.749 109 L CB -0.045 41.917 42.059 -0.162 0.000 0.901 109 L HN 0.033 nan 8.230 nan 0.000 0.433 110 V N -0.422 119.409 119.914 -0.138 0.000 2.358 110 V HA -0.264 3.857 4.120 0.002 0.000 0.246 110 V C 2.494 178.521 176.094 -0.111 0.000 1.047 110 V CA 1.627 63.856 62.300 -0.118 0.000 1.035 110 V CB -0.383 31.349 31.823 -0.152 0.000 0.658 110 V HN 0.500 nan 8.190 nan 0.000 0.452 111 Q N 0.410 120.125 119.800 -0.141 0.000 2.096 111 Q HA -0.243 4.098 4.340 0.002 0.000 0.208 111 Q C 2.305 178.198 176.000 -0.179 0.000 0.993 111 Q CA 2.007 57.722 55.803 -0.147 0.000 0.862 111 Q CB -0.435 28.206 28.738 -0.162 0.000 0.915 111 Q HN 0.500 nan 8.270 nan 0.000 0.416 112 R N -1.239 119.109 120.500 -0.254 0.000 2.115 112 R HA 0.054 4.395 4.340 0.002 0.000 0.226 112 R C 1.971 178.135 176.300 -0.226 0.000 1.100 112 R CA 0.932 56.775 56.100 -0.428 0.000 0.980 112 R CB -0.162 29.537 30.300 -1.001 0.000 0.875 112 R HN 0.289 nan 8.270 nan 0.000 0.445 113 A N 0.851 123.642 122.820 -0.049 0.000 2.014 113 A HA -0.127 4.194 4.320 0.002 0.000 0.218 113 A C 1.887 179.481 177.584 0.017 0.000 1.163 113 A CA 0.896 52.978 52.037 0.075 0.000 0.652 113 A CB -0.281 18.782 19.000 0.106 0.000 0.808 113 A HN 0.223 nan 8.150 nan 0.000 0.449 114 K N -0.119 120.263 120.400 -0.030 0.000 2.107 114 K HA -0.252 4.069 4.320 0.002 0.000 0.211 114 K C 0.228 176.816 176.600 -0.020 0.000 1.049 114 K CA 2.050 58.319 56.287 -0.029 0.000 0.927 114 K CB -0.203 32.267 32.500 -0.051 0.000 0.714 114 K HN 0.358 nan 8.250 nan 0.000 0.452 115 D N 0.160 120.545 120.400 -0.026 0.000 2.342 115 D HA 0.140 4.781 4.640 0.002 0.000 0.221 115 D C -0.426 175.879 176.300 0.008 0.000 1.101 115 D CA 0.046 54.036 54.000 -0.015 0.000 0.837 115 D CB 0.160 40.941 40.800 -0.031 0.000 0.938 115 D HN 0.117 nan 8.370 nan 0.000 0.508 116 L N 1.249 122.488 121.223 0.028 0.000 2.397 116 L HA 0.298 4.639 4.340 0.002 0.000 0.271 116 L C -1.866 175.019 176.870 0.025 0.000 1.148 116 L CA -1.757 53.109 54.840 0.043 0.000 0.825 116 L CB 0.239 42.339 42.059 0.068 0.000 1.117 116 L HN -0.188 nan 8.230 nan 0.000 0.456 117 P HA 0.172 nan 4.420 nan 0.000 0.271 117 P C 0.350 177.658 177.300 0.013 0.000 1.218 117 P CA 0.752 63.860 63.100 0.014 0.000 0.780 117 P CB 0.445 32.152 31.700 0.012 0.000 0.901 118 D N -0.854 119.551 120.400 0.009 0.000 3.046 118 D HA -0.268 4.373 4.640 0.002 0.000 0.210 118 D C 0.695 177.002 176.300 0.011 0.000 1.124 118 D CA 1.402 55.407 54.000 0.008 0.000 0.986 118 D CB -1.930 38.873 40.800 0.005 0.000 1.118 118 D HN 0.627 nan 8.370 nan 0.000 0.416 119 R N 0.163 120.672 120.500 0.015 0.000 2.595 119 R HA 0.239 4.580 4.340 0.002 0.000 0.269 119 R C 1.684 177.993 176.300 0.015 0.000 0.977 119 R CA 1.593 57.704 56.100 0.018 0.000 1.093 119 R CB 0.311 30.621 30.300 0.016 0.000 0.904 119 R HN 1.011 nan 8.270 nan 0.000 0.425 120 S N 0.691 116.401 115.700 0.018 0.000 2.733 120 S HA 0.376 4.847 4.470 0.002 0.000 0.247 120 S C 0.420 175.033 174.600 0.022 0.000 1.043 120 S CA 0.040 58.250 58.200 0.017 0.000 1.066 120 S CB 0.613 63.822 63.200 0.015 0.000 1.045 120 S HN 0.849 nan 8.310 nan 0.000 0.586 121 G N 0.878 109.693 108.800 0.026 0.000 2.731 121 G HA2 0.507 4.468 3.960 0.002 0.000 0.309 121 G HA3 0.507 4.468 3.960 0.002 0.000 0.309 121 G C -0.106 174.811 174.900 0.027 0.000 1.273 121 G CA 0.053 45.172 45.100 0.031 0.000 0.798 121 G HN 0.682 nan 8.290 nan 0.000 0.509 122 S N -1.674 114.046 115.700 0.033 0.000 2.787 122 S HA 0.484 4.955 4.470 0.002 0.000 0.255 122 S C 0.878 175.495 174.600 0.030 0.000 1.051 122 S CA 0.738 58.952 58.200 0.023 0.000 1.124 122 S CB 0.478 63.687 63.200 0.016 0.000 1.104 122 S HN 1.278 nan 8.310 nan 0.000 0.623 123 G N 0.764 109.599 108.800 0.058 0.000 2.552 123 G HA2 0.584 4.545 3.960 0.002 0.000 0.318 123 G HA3 0.584 4.545 3.960 0.002 0.000 0.318 123 G C 0.554 175.509 174.900 0.091 0.000 1.240 123 G CA -0.751 44.403 45.100 0.090 0.000 1.002 123 G HN 0.204 nan 8.290 nan 0.000 0.493 124 L N -0.612 120.682 121.223 0.117 0.000 2.042 124 L HA -0.081 4.260 4.340 0.002 0.000 0.210 124 L C 2.758 179.731 176.870 0.170 0.000 1.076 124 L CA 1.387 56.243 54.840 0.026 0.000 0.749 124 L CB -0.184 41.736 42.059 -0.231 0.000 0.893 124 L HN 0.496 nan 8.230 nan 0.000 0.432 125 L N -0.486 120.974 121.223 0.395 0.000 2.056 125 L HA -0.194 4.147 4.340 0.002 0.000 0.207 125 L C 2.722 179.704 176.870 0.187 0.000 1.078 125 L CA 1.980 57.050 54.840 0.384 0.000 0.749 125 L CB -0.302 41.980 42.059 0.372 0.000 0.901 125 L HN 0.271 nan 8.230 nan 0.000 0.433 126 S N -0.311 115.468 115.700 0.132 0.000 2.382 126 S HA -0.164 4.307 4.470 0.002 0.000 0.228 126 S C 2.134 176.763 174.600 0.048 0.000 1.027 126 S CA 0.888 59.133 58.200 0.075 0.000 0.991 126 S CB -0.933 62.303 63.200 0.060 0.000 0.823 126 S HN 0.534 nan 8.310 nan 0.000 0.469 127 A N 2.268 125.112 122.820 0.040 0.000 1.865 127 A HA -0.058 4.263 4.320 0.002 0.000 0.217 127 A C 2.187 179.763 177.584 -0.013 0.000 1.191 127 A CA 1.594 53.638 52.037 0.012 0.000 0.623 127 A CB -0.962 18.023 19.000 -0.025 0.000 0.826 127 A HN 0.480 nan 8.150 nan 0.000 0.444 128 I N -0.411 120.146 120.570 -0.023 0.000 2.194 128 I HA -0.349 3.822 4.170 0.002 0.000 0.246 128 I C 3.258 179.350 176.117 -0.042 0.000 1.093 128 I CA 1.799 63.070 61.300 -0.048 0.000 1.355 128 I CB -0.486 37.529 38.000 0.025 0.000 1.046 128 I HN 0.491 nan 8.210 nan 0.000 0.413 129 R N 0.449 120.950 120.500 0.002 0.000 2.073 129 R HA -0.195 4.146 4.340 0.002 0.000 0.234 129 R C 1.806 178.077 176.300 -0.048 0.000 1.134 129 R CA 2.137 58.228 56.100 -0.015 0.000 0.952 129 R CB -1.559 28.751 30.300 0.018 0.000 0.850 129 R HN 0.378 nan 8.270 nan 0.000 0.433 130 D N 0.068 120.453 120.400 -0.025 0.000 2.183 130 D HA -0.047 4.594 4.640 0.002 0.000 0.203 130 D C 2.007 178.276 176.300 -0.053 0.000 0.969 130 D CA 1.448 55.433 54.000 -0.025 0.000 0.842 130 D CB -0.026 40.780 40.800 0.011 0.000 0.957 130 D HN 0.273 nan 8.370 nan 0.000 0.484 131 V N 0.581 120.459 119.914 -0.061 0.000 2.283 131 V HA -0.149 3.972 4.120 0.002 0.000 0.243 131 V C 2.605 178.521 176.094 -0.296 0.000 1.039 131 V CA 0.913 63.138 62.300 -0.126 0.000 1.016 131 V CB -0.409 31.377 31.823 -0.062 0.000 0.650 131 V HN 0.037 nan 8.190 nan 0.000 0.449 132 V N 0.372 120.081 119.914 -0.342 0.000 2.667 132 V HA 0.093 4.214 4.120 0.002 0.000 0.252 132 V C 1.999 177.827 176.094 -0.444 0.000 1.065 132 V CA 1.818 63.760 62.300 -0.597 0.000 1.083 132 V CB -0.583 30.886 31.823 -0.589 0.000 0.692 132 V HN 0.811 nan 8.190 nan 0.000 0.468 133 G N 0.264 108.914 108.800 -0.250 0.000 2.176 133 G HA2 -0.218 3.743 3.960 0.002 0.000 0.232 133 G HA3 -0.218 3.743 3.960 0.002 0.000 0.232 133 G C 0.319 175.148 174.900 -0.119 0.000 0.986 133 G CA 0.840 45.837 45.100 -0.172 0.000 0.643 133 G HN 1.212 nan 8.290 nan 0.000 0.522 134 S N -1.406 114.225 115.700 -0.115 0.000 2.724 134 S HA 0.581 5.052 4.470 0.002 0.000 0.278 134 S C -2.158 172.425 174.600 -0.029 0.000 1.190 134 S CA -0.100 58.068 58.200 -0.053 0.000 0.860 134 S CB 1.717 64.896 63.200 -0.035 0.000 1.206 134 S HN 0.060 nan 8.310 nan 0.000 0.507 135 D N 3.057 123.464 120.400 0.011 0.000 2.485 135 D HA 0.430 5.071 4.640 0.002 0.000 0.221 135 D C -2.139 174.206 176.300 0.074 0.000 1.112 135 D CA -1.124 52.900 54.000 0.040 0.000 0.911 135 D CB 1.162 41.987 40.800 0.041 0.000 1.019 135 D HN 0.396 nan 8.370 nan 0.000 0.516 136 P HA -0.002 nan 4.420 nan 0.000 0.271 136 P C 0.005 177.404 177.300 0.164 0.000 1.233 136 P CA -0.415 62.783 63.100 0.162 0.000 0.789 136 P CB 1.121 32.944 31.700 0.204 0.000 0.951 137 V N 3.116 123.148 119.914 0.197 0.000 2.370 137 V HA 0.056 4.177 4.120 0.002 0.000 0.257 137 V C 0.845 177.042 176.094 0.173 0.000 1.064 137 V CA -0.133 62.259 62.300 0.155 0.000 0.975 137 V CB -0.551 31.361 31.823 0.149 0.000 1.067 137 V HN 0.318 nan 8.190 nan 0.000 0.485 138 L N 6.405 127.708 121.223 0.133 0.000 2.426 138 L HA 0.438 4.780 4.340 0.002 0.000 0.271 138 L C -0.255 176.659 176.870 0.073 0.000 1.169 138 L CA 0.245 55.165 54.840 0.134 0.000 0.836 138 L CB 0.570 42.716 42.059 0.145 0.000 1.112 138 L HN 0.451 nan 8.230 nan 0.000 0.465 139 I N 1.745 122.363 120.570 0.080 0.000 2.686 139 I HA 0.281 4.452 4.170 0.002 0.000 0.295 139 I C -0.415 175.744 176.117 0.071 0.000 1.114 139 I CA -0.317 61.011 61.300 0.047 0.000 1.038 139 I CB 2.118 40.159 38.000 0.069 0.000 1.238 139 I HN 0.553 nan 8.210 nan 0.000 0.420 140 H N 6.502 125.507 119.070 -0.109 0.000 2.716 140 H HA 0.599 5.156 4.556 0.002 0.000 0.260 140 H C -0.945 174.345 175.328 -0.064 0.000 1.280 140 H CA -0.632 55.343 56.048 -0.122 0.000 1.506 140 H CB 0.992 30.642 29.762 -0.185 0.000 1.514 140 H HN 0.643 nan 8.280 nan 0.000 0.502 141 I N 2.285 122.866 120.570 0.019 0.000 2.452 141 I HA 0.522 4.693 4.170 0.002 0.000 0.287 141 I C 0.222 176.294 176.117 -0.076 0.000 1.079 141 I CA 0.582 61.856 61.300 -0.044 0.000 1.387 141 I CB -0.638 37.388 38.000 0.043 0.000 1.404 141 I HN 0.924 nan 8.210 nan 0.000 0.522 142 H N 4.002 122.978 119.070 -0.158 0.000 2.855 142 H HA 0.967 5.524 4.556 0.002 0.000 0.363 142 H C -0.268 175.060 175.328 -0.000 0.000 1.185 142 H CA -0.949 55.046 56.048 -0.088 0.000 1.174 142 H CB 1.189 30.819 29.762 -0.220 0.000 1.857 142 H HN 0.913 nan 8.280 nan 0.000 0.565 143 R N 1.447 121.973 120.500 0.044 0.000 2.502 143 R HA 0.259 4.600 4.340 0.002 0.000 0.298 143 R C -2.090 174.244 176.300 0.057 0.000 1.018 143 R CA -1.614 54.520 56.100 0.058 0.000 0.899 143 R CB 2.166 32.514 30.300 0.080 0.000 1.181 143 R HN 0.601 nan 8.270 nan 0.000 0.444 144 P HA -0.054 nan 4.420 nan 0.000 0.224 144 P C -0.346 176.987 177.300 0.056 0.000 1.157 144 P CA 0.701 63.831 63.100 0.050 0.000 0.799 144 P CB 0.184 31.910 31.700 0.043 0.000 0.809 145 D N 0.772 121.209 120.400 0.061 0.000 2.608 145 D HA 0.017 4.658 4.640 0.002 0.000 0.224 145 D C 1.155 177.500 176.300 0.074 0.000 1.123 145 D CA -0.504 53.537 54.000 0.069 0.000 1.030 145 D CB 0.351 41.194 40.800 0.072 0.000 1.093 145 D HN -0.091 nan 8.370 nan 0.000 0.497 146 V N 1.481 121.436 119.914 0.067 0.000 2.392 146 V HA -0.261 3.860 4.120 0.002 0.000 0.249 146 V C 2.489 178.613 176.094 0.050 0.000 1.059 146 V CA 1.096 63.428 62.300 0.053 0.000 1.051 146 V CB -0.108 31.737 31.823 0.037 0.000 0.658 146 V HN 0.368 nan 8.190 nan 0.000 0.455 147 V N -0.052 119.909 119.914 0.078 0.000 2.358 147 V HA -0.215 3.906 4.120 0.002 0.000 0.246 147 V C 2.470 178.630 176.094 0.110 0.000 1.047 147 V CA 2.316 64.672 62.300 0.093 0.000 1.035 147 V CB -0.518 31.423 31.823 0.196 0.000 0.658 147 V HN 0.615 nan 8.190 nan 0.000 0.452 148 S N -0.729 115.041 115.700 0.117 0.000 2.423 148 S HA -0.245 4.226 4.470 0.002 0.000 0.231 148 S C 1.848 176.526 174.600 0.131 0.000 1.014 148 S CA 1.588 59.865 58.200 0.128 0.000 0.965 148 S CB -0.207 63.057 63.200 0.107 0.000 0.785 148 S HN 0.743 nan 8.310 nan 0.000 0.495 149 Q N 1.333 121.201 119.800 0.114 0.000 2.107 149 Q HA 0.080 4.421 4.340 0.002 0.000 0.195 149 Q C 2.321 178.407 176.000 0.144 0.000 0.964 149 Q CA 0.915 56.795 55.803 0.129 0.000 0.833 149 Q CB -0.450 28.354 28.738 0.111 0.000 0.910 149 Q HN 0.451 nan 8.270 nan 0.000 0.465 150 A N 0.709 123.572 122.820 0.071 0.000 1.927 150 A HA -0.204 4.117 4.320 0.002 0.000 0.220 150 A C 2.240 179.914 177.584 0.149 0.000 1.185 150 A CA 1.923 53.978 52.037 0.029 0.000 0.639 150 A CB -1.062 17.869 19.000 -0.115 0.000 0.820 150 A HN 0.334 nan 8.150 nan 0.000 0.451 151 V N -1.005 119.003 119.914 0.157 0.000 2.261 151 V HA -0.204 3.917 4.120 0.002 0.000 0.246 151 V C 2.763 179.023 176.094 0.277 0.000 1.047 151 V CA 2.338 64.793 62.300 0.257 0.000 1.015 151 V CB -0.707 31.318 31.823 0.336 0.000 0.642 151 V HN 0.606 nan 8.190 nan 0.000 0.446 152 S N -1.165 114.665 115.700 0.216 0.000 2.419 152 S HA -0.210 4.261 4.470 0.002 0.000 0.235 152 S C 1.744 176.386 174.600 0.070 0.000 1.019 152 S CA 1.927 60.212 58.200 0.141 0.000 0.982 152 S CB -0.425 62.847 63.200 0.122 0.000 0.789 152 S HN 0.593 nan 8.310 nan 0.000 0.490 153 F N 0.665 120.618 119.950 0.004 0.000 2.098 153 F HA -0.037 4.492 4.527 0.003 0.000 0.294 153 F C 2.101 177.846 175.800 -0.092 0.000 1.107 153 F CA 1.565 59.530 58.000 -0.058 0.000 1.234 153 F CB -0.479 38.531 39.000 0.018 0.000 1.002 153 F HN 0.383 nan 8.300 nan 0.000 0.472 154 W N 1.888 123.296 121.300 0.180 0.000 2.387 154 W HA -0.278 4.384 4.660 0.003 0.000 0.272 154 W C 2.280 178.701 176.519 -0.163 0.000 1.224 154 W CA 1.627 58.985 57.345 0.023 0.000 1.210 154 W CB -0.201 29.214 29.460 -0.075 0.000 1.125 154 W HN 0.126 nan 8.180 nan 0.000 0.572 155 R N 0.402 120.758 120.500 -0.240 0.000 2.062 155 R HA 0.041 4.382 4.340 0.002 0.000 0.226 155 R C 2.238 178.247 176.300 -0.484 0.000 1.125 155 R CA 1.812 57.719 56.100 -0.323 0.000 0.966 155 R CB -1.570 28.749 30.300 0.031 0.000 0.861 155 R HN 0.277 nan 8.270 nan 0.000 0.433 156 A N 0.075 122.516 122.820 -0.632 0.000 1.972 156 A HA 0.030 4.351 4.320 0.002 0.000 0.219 156 A C 2.480 179.358 177.584 -1.176 0.000 1.169 156 A CA 1.550 52.929 52.037 -1.098 0.000 0.635 156 A CB -0.589 17.361 19.000 -1.749 0.000 0.810 156 A HN 0.380 nan 8.150 nan 0.000 0.446 157 V N -0.290 119.073 119.914 -0.917 0.000 2.970 157 V HA -0.209 3.912 4.120 0.002 0.000 0.260 157 V C 2.333 178.259 176.094 -0.279 0.000 1.100 157 V CA 2.131 64.201 62.300 -0.383 0.000 1.122 157 V CB -0.471 31.286 31.823 -0.110 0.000 0.721 157 V HN 0.702 nan 8.190 nan 0.000 0.483 158 Q N -0.595 118.921 119.800 -0.472 0.000 2.165 158 Q HA -0.074 4.267 4.340 0.002 0.000 0.197 158 Q C 2.173 178.011 176.000 -0.270 0.000 0.952 158 Q CA 1.762 57.313 55.803 -0.421 0.000 0.848 158 Q CB -0.138 28.233 28.738 -0.611 0.000 0.931 158 Q HN 0.773 nan 8.270 nan 0.000 0.470 159 T N -1.705 112.676 114.554 -0.289 0.000 3.054 159 T HA 0.080 4.431 4.350 0.002 0.000 0.259 159 T C 0.540 175.158 174.700 -0.138 0.000 1.092 159 T CA -0.103 61.882 62.100 -0.191 0.000 1.121 159 T CB 0.246 68.998 68.868 -0.195 0.000 0.912 159 T HN 0.114 nan 8.240 nan 0.000 0.489 160 R N -0.423 119.978 120.500 -0.165 0.000 3.776 160 R HA -0.099 4.242 4.340 0.002 0.000 0.312 160 R C -0.925 175.368 176.300 -0.012 0.000 1.181 160 R CA 0.266 56.360 56.100 -0.010 0.000 0.836 160 R CB -3.028 27.315 30.300 0.072 0.000 1.324 160 R HN 0.496 nan 8.270 nan 0.000 0.501 161 V N 0.008 119.770 119.914 -0.253 0.000 2.483 161 V HA 0.361 4.483 4.120 0.002 0.000 0.297 161 V C 0.287 176.192 176.094 -0.315 0.000 1.027 161 V CA -0.479 61.744 62.300 -0.127 0.000 0.855 161 V CB 1.719 33.488 31.823 -0.090 0.000 0.995 161 V HN 0.348 nan 8.190 nan 0.000 0.424 162 W N 3.003 124.282 121.300 -0.035 0.000 2.870 162 W HA 0.385 5.045 4.660 0.001 0.000 0.358 162 W C 1.129 177.642 176.519 -0.009 0.000 1.043 162 W CA -0.465 56.858 57.345 -0.037 0.000 1.692 162 W CB 0.518 29.954 29.460 -0.041 0.000 1.100 162 W HN 0.321 nan 8.180 nan 0.000 0.557 172 A N 1.628 124.445 122.820 -0.006 0.000 1.972 172 A HA -0.151 4.170 4.320 0.002 0.000 0.219 172 A C 2.226 179.819 177.584 0.015 0.000 1.169 172 A CA 1.825 53.866 52.037 0.007 0.000 0.635 172 A CB -0.715 18.287 19.000 0.002 0.000 0.810 172 A HN 0.332 nan 8.150 nan 0.000 0.446 173 R N -0.033 120.461 120.500 -0.010 0.000 2.316 173 R HA 0.263 4.604 4.340 0.002 0.000 0.202 173 R C 0.620 176.896 176.300 -0.039 0.000 1.029 173 R CA 0.851 56.934 56.100 -0.028 0.000 1.018 173 R CB -0.407 29.860 30.300 -0.056 0.000 0.888 173 R HN 0.283 nan 8.270 nan 0.000 0.471 174 A N 1.570 124.393 122.820 0.004 0.000 2.350 174 A HA 0.173 4.494 4.320 0.002 0.000 0.293 174 A C -0.764 176.863 177.584 0.072 0.000 1.231 174 A CA -0.430 51.592 52.037 -0.025 0.000 0.883 174 A CB 0.277 19.332 19.000 0.092 0.000 1.133 174 A HN 0.515 nan 8.150 nan 0.000 0.533 175 E N 1.768 121.909 120.200 -0.097 0.000 2.231 175 E HA 0.381 4.732 4.350 0.002 0.000 0.277 175 E C -0.658 175.841 176.600 -0.169 0.000 0.999 175 E CA -0.564 55.849 56.400 0.022 0.000 0.827 175 E CB 0.708 30.459 29.700 0.084 0.000 1.101 175 E HN 0.648 nan 8.360 nan 0.000 0.393 176 Y N 3.624 123.762 120.300 -0.270 0.000 2.511 176 Y HA 0.076 4.627 4.550 0.001 0.000 0.347 176 Y C -0.514 175.401 175.900 0.026 0.000 1.257 176 Y CA 0.661 58.459 58.100 -0.504 0.000 1.469 176 Y CB 0.575 38.900 38.460 -0.225 0.000 1.353 176 Y HN 0.519 nan 8.280 nan 0.000 0.617 177 H N 3.319 121.880 119.070 -0.848 0.000 3.159 177 H HA 0.298 4.854 4.556 0.001 0.000 0.313 177 H C -0.580 174.263 175.328 -0.808 0.000 1.071 177 H CA -0.241 55.480 56.048 -0.545 0.000 1.451 177 H CB 1.427 30.998 29.762 -0.318 0.000 2.075 177 H HN 0.823 nan 8.280 nan 0.000 0.443 178 A N 3.498 126.101 122.820 -0.362 0.000 1.855 178 A HA 0.048 4.369 4.320 0.002 0.000 0.213 178 A C 2.260 179.844 177.584 0.000 0.000 1.195 178 A CA 1.523 53.513 52.037 -0.077 0.000 0.610 178 A CB -0.911 18.174 19.000 0.140 0.000 0.837 178 A HN 0.760 nan 8.150 nan 0.000 0.444 179 G N -0.259 108.614 108.800 0.121 0.000 2.440 179 G HA2 -0.049 3.912 3.960 0.002 0.000 0.218 179 G HA3 -0.049 3.912 3.960 0.002 0.000 0.218 179 G C 1.715 176.559 174.900 -0.092 0.000 1.154 179 G CA 1.677 46.831 45.100 0.091 0.000 0.767 179 G HN 0.779 nan 8.290 nan 0.000 0.552 180 A N 0.821 123.410 122.820 -0.384 0.000 1.855 180 A HA 0.074 4.395 4.320 0.002 0.000 0.215 180 A C 2.411 179.672 177.584 -0.538 0.000 1.191 180 A CA 1.307 52.882 52.037 -0.770 0.000 0.613 180 A CB -0.408 17.338 19.000 -2.090 0.000 0.829 180 A HN 0.350 nan 8.150 nan 0.000 0.442 181 I N -0.036 120.112 120.570 -0.703 0.000 2.208 181 I HA -0.333 3.838 4.170 0.002 0.000 0.245 181 I C 2.994 178.826 176.117 -0.475 0.000 1.097 181 I CA 1.053 61.999 61.300 -0.590 0.000 1.363 181 I CB -0.413 37.140 38.000 -0.746 0.000 1.051 181 I HN 0.385 nan 8.210 nan 0.000 0.413 182 A N 0.259 122.883 122.820 -0.326 0.000 1.873 182 A HA -0.357 3.964 4.320 0.002 0.000 0.218 182 A C 2.165 179.698 177.584 -0.084 0.000 1.193 182 A CA 2.463 54.433 52.037 -0.113 0.000 0.629 182 A CB -1.204 17.839 19.000 0.072 0.000 0.826 182 A HN 0.554 nan 8.150 nan 0.000 0.447 183 H N -0.598 118.396 119.070 -0.127 0.000 2.267 183 H HA -0.125 4.432 4.556 0.002 0.000 0.297 183 H C 1.926 177.158 175.328 -0.160 0.000 1.080 183 H CA 2.400 58.400 56.048 -0.080 0.000 1.278 183 H CB -0.203 29.582 29.762 0.039 0.000 1.365 183 H HN 0.138 nan 8.280 nan 0.000 0.489 184 V N 0.462 120.347 119.914 -0.048 0.000 2.380 184 V HA -0.278 3.843 4.120 0.002 0.000 0.251 184 V C 2.546 178.458 176.094 -0.303 0.000 1.063 184 V CA 2.064 64.193 62.300 -0.285 0.000 1.055 184 V CB -0.544 31.120 31.823 -0.265 0.000 0.657 184 V HN 0.445 nan 8.190 nan 0.000 0.455 185 I N 0.413 120.843 120.570 -0.233 0.000 2.202 185 I HA -0.187 3.984 4.170 0.002 0.000 0.242 185 I C 2.841 178.872 176.117 -0.145 0.000 1.091 185 I CA 1.965 63.159 61.300 -0.177 0.000 1.368 185 I CB -0.809 37.092 38.000 -0.164 0.000 1.058 185 I HN 0.448 nan 8.210 nan 0.000 0.410 186 T N 0.239 114.701 114.554 -0.153 0.000 2.778 186 T HA -0.276 4.075 4.350 0.002 0.000 0.269 186 T C 1.940 176.548 174.700 -0.154 0.000 1.050 186 T CA 1.818 63.834 62.100 -0.139 0.000 1.137 186 T CB -0.316 68.454 68.868 -0.163 0.000 0.860 186 T HN 0.125 nan 8.240 nan 0.000 0.468 187 M N 0.221 119.695 119.600 -0.210 0.000 2.191 187 M HA 0.146 4.627 4.480 0.002 0.000 0.262 187 M C 2.306 178.533 176.300 -0.122 0.000 1.083 187 M CA 1.122 56.314 55.300 -0.179 0.000 1.154 187 M CB -0.564 31.893 32.600 -0.239 0.000 1.344 187 M HN 0.407 nan 8.290 nan 0.000 0.431 188 L N 0.083 121.206 121.223 -0.168 0.000 2.042 188 L HA -0.227 4.114 4.340 0.002 0.000 0.210 188 L C 2.699 179.555 176.870 -0.023 0.000 1.076 188 L CA 1.071 55.858 54.840 -0.088 0.000 0.749 188 L CB -0.799 41.197 42.059 -0.105 0.000 0.893 188 L HN 0.292 nan 8.230 nan 0.000 0.432 189 R N 0.010 120.485 120.500 -0.042 0.000 2.127 189 R HA -0.145 4.196 4.340 0.002 0.000 0.238 189 R C 2.194 178.477 176.300 -0.028 0.000 1.134 189 R CA 1.482 57.570 56.100 -0.020 0.000 0.975 189 R CB -0.581 29.705 30.300 -0.024 0.000 0.865 189 R HN 0.405 nan 8.270 nan 0.000 0.447 190 A N 0.541 123.338 122.820 -0.038 0.000 2.021 190 A HA -0.085 4.236 4.320 0.002 0.000 0.216 190 A C 2.015 179.554 177.584 -0.075 0.000 1.163 190 A CA 0.550 52.560 52.037 -0.045 0.000 0.676 190 A CB -0.120 18.863 19.000 -0.029 0.000 0.818 190 A HN 0.285 nan 8.150 nan 0.000 0.453 191 Q N -0.629 119.159 119.800 -0.020 0.000 2.167 191 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 191 Q C 1.793 177.677 176.000 -0.194 0.000 0.970 191 Q CA 1.163 56.938 55.803 -0.046 0.000 0.855 191 Q CB -0.065 28.767 28.738 0.157 0.000 0.911 191 Q HN 0.509 nan 8.270 nan 0.000 0.438 192 E N 0.984 121.168 120.200 -0.027 0.000 2.028 192 E HA -0.198 4.153 4.350 0.002 0.000 0.191 192 E C 1.762 178.306 176.600 -0.093 0.000 0.988 192 E CA 1.096 57.517 56.400 0.036 0.000 0.799 192 E CB -0.156 29.602 29.700 0.098 0.000 0.755 192 E HN 0.226 nan 8.360 nan 0.000 0.447 193 E N 0.270 120.394 120.200 -0.126 0.000 2.171 193 E HA -0.142 4.210 4.350 0.002 0.000 0.197 193 E C 1.920 178.303 176.600 -0.362 0.000 0.997 193 E CA 1.600 57.901 56.400 -0.165 0.000 0.810 193 E CB -0.772 28.862 29.700 -0.109 0.000 0.738 193 E HN 0.259 nan 8.360 nan 0.000 0.467 194 G N -0.291 108.112 108.800 -0.662 0.000 2.453 194 G HA2 -0.271 3.690 3.960 0.002 0.000 0.215 194 G HA3 -0.271 3.690 3.960 0.002 0.000 0.215 194 G C 1.467 175.299 174.900 -1.779 0.000 1.201 194 G CA 0.800 45.012 45.100 -1.479 0.000 0.784 194 G HN 0.431 nan 8.290 nan 0.000 0.545 195 W N 0.513 120.954 121.300 -1.430 0.000 2.355 195 W HA -0.006 4.655 4.660 0.002 0.000 0.309 195 W C 2.930 178.815 176.519 -1.058 0.000 1.206 195 W CA 0.852 57.492 57.345 -1.176 0.000 1.284 195 W CB -0.062 28.930 29.460 -0.780 0.000 1.145 195 W HN 0.065 nan 8.180 nan 0.000 0.502 196 R N 0.955 121.289 120.500 -0.277 0.000 2.115 196 R HA -0.265 4.076 4.340 0.002 0.000 0.239 196 R C 2.184 178.428 176.300 -0.094 0.000 1.133 196 R CA 2.307 58.376 56.100 -0.051 0.000 0.935 196 R CB -0.954 29.360 30.300 0.024 0.000 0.853 196 R HN 0.172 nan 8.270 nan 0.000 0.433 197 A N -0.082 122.643 122.820 -0.159 0.000 1.986 197 A HA -0.221 4.100 4.320 0.002 0.000 0.220 197 A C 1.880 179.446 177.584 -0.030 0.000 1.171 197 A CA 1.531 53.517 52.037 -0.085 0.000 0.640 197 A CB -0.968 17.974 19.000 -0.097 0.000 0.811 197 A HN 0.784 nan 8.150 nan 0.000 0.451 198 W N -0.144 120.975 121.300 -0.301 0.000 2.441 198 W HA -0.022 4.639 4.660 0.001 0.000 0.302 198 W C 1.590 178.114 176.519 0.007 0.000 1.191 198 W CA 1.407 58.665 57.345 -0.145 0.000 1.327 198 W CB -0.512 28.872 29.460 -0.127 0.000 1.128 198 W HN 0.270 nan 8.180 nan 0.000 0.522 199 F N 1.125 121.063 119.950 -0.020 0.000 2.065 199 F HA -0.292 4.236 4.527 0.002 0.000 0.298 199 F C 2.928 178.584 175.800 -0.240 0.000 1.112 199 F CA 2.281 60.137 58.000 -0.240 0.000 1.212 199 F CB -1.903 37.060 39.000 -0.062 0.000 0.975 199 F HN 0.015 nan 8.300 nan 0.000 0.476 200 T N -1.382 113.207 114.554 0.059 0.000 2.674 200 T HA -0.260 4.091 4.350 0.002 0.000 0.265 200 T C 1.924 176.588 174.700 -0.061 0.000 1.039 200 T CA 1.698 63.796 62.100 -0.003 0.000 1.150 200 T CB -0.707 68.171 68.868 0.017 0.000 0.864 200 T HN 0.412 nan 8.240 nan 0.000 0.427 201 E N 1.164 121.328 120.200 -0.060 0.000 2.086 201 E HA -0.211 4.140 4.350 0.002 0.000 0.205 201 E C 1.395 177.949 176.600 -0.077 0.000 1.027 201 E CA 1.841 58.221 56.400 -0.034 0.000 0.830 201 E CB -0.098 29.634 29.700 0.053 0.000 0.751 201 E HN 0.777 nan 8.360 nan 0.000 0.456 202 E N -1.222 118.845 120.200 -0.222 0.000 2.585 202 E HA 0.125 4.476 4.350 0.002 0.000 0.206 202 E C -0.250 176.223 176.600 -0.210 0.000 1.007 202 E CA 0.382 56.663 56.400 -0.199 0.000 1.028 202 E CB -0.098 29.480 29.700 -0.203 0.000 1.087 202 E HN 0.431 nan 8.360 nan 0.000 0.455 203 N N 0.701 119.300 118.700 -0.169 0.000 2.650 203 N HA -0.137 4.604 4.740 0.002 0.000 0.272 203 N C -0.180 175.241 175.510 -0.148 0.000 1.058 203 N CA 0.949 53.927 53.050 -0.121 0.000 0.765 203 N CB -2.218 36.227 38.487 -0.072 0.000 0.902 203 N HN 0.132 nan 8.380 nan 0.000 0.551 204 V N -3.889 115.909 119.914 -0.194 0.000 2.680 204 V HA 1.029 5.150 4.120 0.002 0.000 0.309 204 V C 0.258 176.239 176.094 -0.189 0.000 1.052 204 V CA -0.574 61.610 62.300 -0.193 0.000 0.908 204 V CB 1.850 33.502 31.823 -0.285 0.000 1.001 204 V HN 1.286 nan 8.190 nan 0.000 0.431 205 E N 2.898 122.989 120.200 -0.181 0.000 2.255 205 E HA 0.725 5.076 4.350 0.002 0.000 0.245 205 E C -2.660 173.803 176.600 -0.229 0.000 0.909 205 E CA -1.701 54.570 56.400 -0.215 0.000 0.747 205 E CB 0.828 30.448 29.700 -0.133 0.000 1.215 205 E HN 0.814 nan 8.360 nan 0.000 0.424 206 P HA 0.279 nan 4.420 nan 0.000 0.273 206 P C 0.149 177.340 177.300 -0.182 0.000 1.250 206 P CA -0.620 62.317 63.100 -0.271 0.000 0.793 206 P CB 0.723 32.151 31.700 -0.453 0.000 1.011 207 I N 1.057 121.560 120.570 -0.112 0.000 2.382 207 I HA -0.012 4.159 4.170 0.002 0.000 0.297 207 I C 0.765 176.808 176.117 -0.123 0.000 1.172 207 I CA 0.050 61.286 61.300 -0.106 0.000 1.825 207 I CB -0.894 37.060 38.000 -0.076 0.000 1.509 207 I HN 0.297 nan 8.210 nan 0.000 0.842 208 D N 3.983 124.292 120.400 -0.152 0.000 2.533 208 D HA 0.016 4.657 4.640 0.002 0.000 0.236 208 D C -0.508 175.677 176.300 -0.190 0.000 1.137 208 D CA 0.653 54.556 54.000 -0.163 0.000 0.867 208 D CB 1.179 41.881 40.800 -0.163 0.000 1.170 208 D HN 0.093 nan 8.370 nan 0.000 0.474 209 V N 4.664 124.460 119.914 -0.197 0.000 2.881 209 V HA -0.005 4.116 4.120 0.002 0.000 0.254 209 V C -0.216 175.798 176.094 -0.134 0.000 0.880 209 V CA -1.117 61.056 62.300 -0.210 0.000 0.926 209 V CB 1.279 32.975 31.823 -0.211 0.000 1.033 209 V HN 0.632 nan 8.190 nan 0.000 0.501 210 D N 2.107 122.449 120.400 -0.097 0.000 2.370 210 D HA 0.030 4.671 4.640 0.002 0.000 0.235 210 D C 1.458 177.779 176.300 0.035 0.000 1.228 210 D CA 1.010 54.990 54.000 -0.033 0.000 0.884 210 D CB 0.717 41.514 40.800 -0.005 0.000 1.201 210 D HN 0.535 nan 8.370 nan 0.000 0.456 211 Y N -0.656 119.670 120.300 0.043 0.000 2.145 211 Y HA -0.013 4.538 4.550 0.002 0.000 0.286 211 Y C -0.211 175.740 175.900 0.085 0.000 1.145 211 Y CA 1.727 59.865 58.100 0.064 0.000 1.148 211 Y CB -2.677 35.821 38.460 0.063 0.000 0.981 211 Y HN 0.487 nan 8.280 nan 0.000 0.507 212 P HA -0.213 nan 4.420 nan 0.000 0.214 212 P C 1.583 178.939 177.300 0.094 0.000 1.163 212 P CA 2.045 65.186 63.100 0.069 0.000 0.889 212 P CB -0.555 31.177 31.700 0.055 0.000 0.790 213 Y N -0.258 120.040 120.300 -0.003 0.000 2.114 213 Y HA -0.271 4.280 4.550 0.002 0.000 0.282 213 Y C 2.207 178.104 175.900 -0.006 0.000 1.165 213 Y CA 0.879 58.975 58.100 -0.007 0.000 1.148 213 Y CB -0.738 37.713 38.460 -0.015 0.000 0.972 213 Y HN -0.184 nan 8.280 nan 0.000 0.504 214 L N -0.128 121.257 121.223 0.269 0.000 2.046 214 L HA -0.159 4.182 4.340 0.002 0.000 0.208 214 L C 2.732 179.674 176.870 0.120 0.000 1.077 214 L CA 2.556 57.498 54.840 0.170 0.000 0.747 214 L CB -1.490 40.619 42.059 0.084 0.000 0.896 214 L HN 0.510 nan 8.230 nan 0.000 0.432 215 W N -0.703 120.650 121.300 0.088 0.000 2.311 215 W HA -0.252 4.409 4.660 0.002 0.000 0.326 215 W C 2.918 179.461 176.519 0.039 0.000 1.239 215 W CA 3.486 60.864 57.345 0.054 0.000 1.258 215 W CB -1.639 27.846 29.460 0.042 0.000 1.165 215 W HN 0.373 nan 8.180 nan 0.000 0.466 216 R N 0.538 121.048 120.500 0.017 0.000 2.122 216 R HA -0.216 4.126 4.340 0.002 0.000 0.236 216 R C 1.711 178.004 176.300 -0.012 0.000 1.129 216 R CA 2.120 58.201 56.100 -0.032 0.000 0.925 216 R CB -1.794 28.431 30.300 -0.124 0.000 0.850 216 R HN 0.684 nan 8.270 nan 0.000 0.431 217 N N 0.586 119.306 118.700 0.034 0.000 2.268 217 N HA 0.158 4.899 4.740 0.002 0.000 0.204 217 N C 1.301 176.876 175.510 0.109 0.000 1.124 217 N CA 0.134 53.234 53.050 0.083 0.000 0.838 217 N CB 0.150 38.745 38.487 0.181 0.000 0.994 217 N HN 0.390 nan 8.380 nan 0.000 0.489 218 L N 0.875 122.147 121.223 0.082 0.000 2.274 218 L HA -0.437 3.904 4.340 0.002 0.000 0.248 218 L C 1.815 178.712 176.870 0.045 0.000 1.118 218 L CA 2.034 56.908 54.840 0.057 0.000 0.837 218 L CB -1.249 40.831 42.059 0.036 0.000 0.973 218 L HN 0.221 nan 8.230 nan 0.000 0.435 219 T N -0.958 113.614 114.554 0.031 0.000 2.792 219 T HA -0.262 4.089 4.350 0.002 0.000 0.268 219 T C 1.619 176.333 174.700 0.024 0.000 1.059 219 T CA 1.711 63.823 62.100 0.020 0.000 1.136 219 T CB -0.271 68.606 68.868 0.014 0.000 0.846 219 T HN 0.390 nan 8.240 nan 0.000 0.489 220 E N 0.244 120.473 120.200 0.048 0.000 2.007 220 E HA -0.121 4.230 4.350 0.002 0.000 0.194 220 E C 2.441 179.058 176.600 0.029 0.000 0.999 220 E CA 1.431 57.866 56.400 0.058 0.000 0.811 220 E CB -0.163 29.615 29.700 0.129 0.000 0.762 220 E HN 0.341 nan 8.360 nan 0.000 0.450 221 V N 1.114 121.046 119.914 0.030 0.000 2.233 221 V HA -0.250 3.871 4.120 0.002 0.000 0.247 221 V C 2.556 178.623 176.094 -0.043 0.000 1.050 221 V CA 1.677 63.960 62.300 -0.028 0.000 1.010 221 V CB -0.850 30.951 31.823 -0.036 0.000 0.637 221 V HN 0.128 nan 8.190 nan 0.000 0.444 222 V N 1.201 121.096 119.914 -0.031 0.000 2.909 222 V HA -0.230 3.891 4.120 0.002 0.000 0.265 222 V C 2.297 178.358 176.094 -0.054 0.000 1.128 222 V CA 2.044 64.314 62.300 -0.050 0.000 1.149 222 V CB -1.598 30.209 31.823 -0.027 0.000 0.725 222 V HN 0.649 nan 8.190 nan 0.000 0.511 223 G N -0.444 108.333 108.800 -0.037 0.000 2.576 223 G HA2 -0.078 3.883 3.960 0.002 0.000 0.210 223 G HA3 -0.078 3.883 3.960 0.002 0.000 0.210 223 G C 1.566 176.441 174.900 -0.041 0.000 1.143 223 G CA 0.856 45.937 45.100 -0.033 0.000 0.819 223 G HN 0.497 nan 8.290 nan 0.000 0.534 224 T N 1.546 116.073 114.554 -0.045 0.000 2.708 224 T HA -0.118 4.233 4.350 0.002 0.000 0.266 224 T C 2.469 177.130 174.700 -0.065 0.000 1.037 224 T CA 1.334 63.404 62.100 -0.050 0.000 1.146 224 T CB -0.463 68.370 68.868 -0.058 0.000 0.865 224 T HN 0.015 nan 8.240 nan 0.000 0.435 225 V N 1.797 121.655 119.914 -0.094 0.000 2.261 225 V HA -0.129 3.992 4.120 0.002 0.000 0.246 225 V C 2.619 178.634 176.094 -0.132 0.000 1.047 225 V CA 1.434 63.652 62.300 -0.136 0.000 1.015 225 V CB -0.946 30.744 31.823 -0.221 0.000 0.642 225 V HN 0.376 nan 8.190 nan 0.000 0.446 226 L N -0.236 120.913 121.223 -0.122 0.000 2.064 226 L HA -0.322 4.019 4.340 0.002 0.000 0.216 226 L C 2.649 179.490 176.870 -0.049 0.000 1.077 226 L CA 2.319 57.107 54.840 -0.086 0.000 0.766 226 L CB -0.386 41.636 42.059 -0.062 0.000 0.890 226 L HN 0.471 nan 8.230 nan 0.000 0.435 227 E N -0.547 119.628 120.200 -0.041 0.000 2.072 227 E HA -0.189 4.162 4.350 0.002 0.000 0.190 227 E C 2.134 178.724 176.600 -0.016 0.000 0.982 227 E CA 0.982 57.368 56.400 -0.023 0.000 0.803 227 E CB -0.046 29.642 29.700 -0.021 0.000 0.755 227 E HN 0.471 nan 8.360 nan 0.000 0.453 228 A N 0.353 123.160 122.820 -0.022 0.000 2.070 228 A HA -0.099 4.223 4.320 0.002 0.000 0.220 228 A C 1.831 179.425 177.584 0.015 0.000 1.159 228 A CA 0.901 52.935 52.037 -0.005 0.000 0.656 228 A CB -0.372 18.623 19.000 -0.008 0.000 0.800 228 A HN 0.293 nan 8.150 nan 0.000 0.453 229 L N -1.323 119.907 121.223 0.012 0.000 2.611 229 L HA 0.307 4.648 4.340 0.002 0.000 0.229 229 L C 1.420 178.311 176.870 0.036 0.000 1.137 229 L CA 0.487 55.353 54.840 0.044 0.000 0.901 229 L CB -0.107 41.988 42.059 0.060 0.000 1.098 229 L HN 0.460 nan 8.230 nan 0.000 0.456 230 G N -0.328 108.483 108.800 0.019 0.000 2.160 230 G HA2 -0.211 3.750 3.960 0.002 0.000 0.244 230 G HA3 -0.211 3.750 3.960 0.002 0.000 0.244 230 G C 0.007 174.915 174.900 0.013 0.000 1.022 230 G CA -0.253 44.857 45.100 0.016 0.000 0.741 230 G HN 0.257 nan 8.290 nan 0.000 0.508 231 Q N 0.177 119.980 119.800 0.006 0.000 2.266 231 Q HA 0.556 4.897 4.340 0.002 0.000 0.261 231 Q C 0.283 176.281 176.000 -0.003 0.000 0.985 231 Q CA 0.237 56.042 55.803 0.003 0.000 0.873 231 Q CB 0.890 29.627 28.738 -0.002 0.000 1.306 231 Q HN 0.749 nan 8.270 nan 0.000 0.447 232 D N 2.629 123.028 120.400 -0.001 0.000 2.412 232 D HA 0.159 4.800 4.640 0.002 0.000 0.257 232 D C -1.785 174.511 176.300 -0.007 0.000 1.217 232 D CA -1.084 52.915 54.000 -0.002 0.000 0.897 232 D CB 0.179 40.980 40.800 0.000 0.000 1.132 232 D HN 0.237 nan 8.370 nan 0.000 0.493 233 P HA -0.020 nan 4.420 nan 0.000 0.234 233 P C 2.121 179.416 177.300 -0.008 0.000 1.167 233 P CA 1.236 64.329 63.100 -0.012 0.000 0.763 233 P CB 0.116 31.809 31.700 -0.011 0.000 0.835 234 R N 0.603 121.100 120.500 -0.005 0.000 2.113 234 R HA -0.181 4.160 4.340 0.002 0.000 0.244 234 R C 2.084 178.382 176.300 -0.004 0.000 1.142 234 R CA 2.127 58.226 56.100 -0.003 0.000 0.953 234 R CB -2.347 27.952 30.300 -0.001 0.000 0.860 234 R HN 0.251 nan 8.270 nan 0.000 0.438 235 L N 0.852 122.072 121.223 -0.005 0.000 2.456 235 L HA 0.168 4.509 4.340 0.002 0.000 0.224 235 L C 1.753 178.619 176.870 -0.006 0.000 1.148 235 L CA 0.613 55.451 54.840 -0.005 0.000 0.825 235 L CB -0.455 41.601 42.059 -0.004 0.000 0.937 235 L HN 0.476 nan 8.230 nan 0.000 0.450 236 A N 1.113 123.927 122.820 -0.009 0.000 2.496 236 A HA 0.311 4.632 4.320 0.002 0.000 0.278 236 A C -1.987 175.595 177.584 -0.003 0.000 1.137 236 A CA -0.892 51.140 52.037 -0.010 0.000 0.805 236 A CB -0.863 18.130 19.000 -0.012 0.000 1.077 236 A HN 0.029 nan 8.150 nan 0.000 0.513 237 P HA 0.498 nan 4.420 nan 0.000 0.279 237 P C 0.697 178.000 177.300 0.004 0.000 1.282 237 P CA -0.361 62.740 63.100 0.002 0.000 0.788 237 P CB 0.386 32.087 31.700 0.003 0.000 1.139 249 S N 0.677 116.354 115.700 -0.039 0.000 2.592 249 S HA 0.557 5.028 4.470 0.002 0.000 0.271 249 S C 0.515 175.081 174.600 -0.057 0.000 1.326 249 S CA 0.588 58.769 58.200 -0.031 0.000 1.024 249 S CB 0.893 64.081 63.200 -0.020 0.000 0.921 249 S HN 1.050 nan 8.310 nan 0.000 0.527 250 D N 0.928 121.314 120.400 -0.023 0.000 2.428 250 D HA 0.506 5.147 4.640 0.002 0.000 0.221 250 D C 0.922 177.222 176.300 0.000 0.000 1.123 250 D CA -0.007 53.977 54.000 -0.027 0.000 0.869 250 D CB -0.060 40.782 40.800 0.071 0.000 1.032 250 D HN 0.678 nan 8.370 nan 0.000 0.506 251 E N 0.639 120.769 120.200 -0.116 0.000 2.204 251 E HA -0.133 4.218 4.350 0.002 0.000 0.195 251 E C 1.617 178.299 176.600 0.136 0.000 0.990 251 E CA 0.948 57.314 56.400 -0.057 0.000 0.821 251 E CB -0.672 28.929 29.700 -0.166 0.000 0.750 251 E HN 0.823 nan 8.360 nan 0.000 0.477 252 W N -0.407 121.010 121.300 0.196 0.000 2.467 252 W HA 0.149 4.810 4.660 0.002 0.000 0.275 252 W C 2.556 179.290 176.519 0.358 0.000 1.239 252 W CA 1.020 58.594 57.345 0.381 0.000 1.266 252 W CB -0.741 28.984 29.460 0.443 0.000 1.112 252 W HN 0.389 nan 8.180 nan 0.000 0.576 253 V N 0.613 120.779 119.914 0.420 0.000 2.407 253 V HA -0.190 3.931 4.120 0.002 0.000 0.245 253 V C 2.165 178.411 176.094 0.255 0.000 1.041 253 V CA 3.544 66.039 62.300 0.325 0.000 1.040 253 V CB -1.270 30.687 31.823 0.223 0.000 0.671 253 V HN 0.120 nan 8.190 nan 0.000 0.455 254 E N 0.282 120.592 120.200 0.183 0.000 2.058 254 E HA -0.302 4.049 4.350 0.002 0.000 0.194 254 E C 2.395 179.072 176.600 0.128 0.000 0.997 254 E CA 1.709 58.180 56.400 0.119 0.000 0.801 254 E CB -0.575 29.168 29.700 0.072 0.000 0.746 254 E HN 0.752 nan 8.360 nan 0.000 0.450 255 R N -1.657 118.951 120.500 0.181 0.000 2.070 255 R HA -0.101 4.240 4.340 0.002 0.000 0.233 255 R C 2.420 178.854 176.300 0.223 0.000 1.137 255 R CA 1.716 57.899 56.100 0.139 0.000 0.945 255 R CB -0.548 29.777 30.300 0.042 0.000 0.845 255 R HN 0.588 nan 8.270 nan 0.000 0.430 256 Y N 1.772 122.276 120.300 0.339 0.000 2.256 256 Y HA -0.220 4.331 4.550 0.001 0.000 0.288 256 Y C 2.108 178.099 175.900 0.152 0.000 1.155 256 Y CA 1.525 59.797 58.100 0.287 0.000 1.203 256 Y CB -0.053 38.543 38.460 0.227 0.000 0.980 256 Y HN 0.032 nan 8.280 nan 0.000 0.530 257 R N 0.224 120.688 120.500 -0.060 0.000 2.088 257 R HA -0.206 4.135 4.340 0.002 0.000 0.232 257 R C 2.314 178.498 176.300 -0.193 0.000 1.136 257 R CA 2.000 58.018 56.100 -0.137 0.000 0.926 257 R CB -0.611 29.692 30.300 0.005 0.000 0.837 257 R HN 0.383 nan 8.270 nan 0.000 0.429 258 R N 1.225 121.667 120.500 -0.098 0.000 2.133 258 R HA -0.146 4.195 4.340 0.002 0.000 0.245 258 R C 0.538 176.773 176.300 -0.108 0.000 1.137 258 R CA 1.579 57.633 56.100 -0.077 0.000 0.947 258 R CB -0.928 29.345 30.300 -0.045 0.000 0.865 258 R HN 0.362 nan 8.270 nan 0.000 0.437 266 P HA 0.767 nan 4.420 nan 0.000 0.283 266 P C -1.520 175.888 177.300 0.181 0.000 1.271 266 P CA -0.483 62.685 63.100 0.114 0.000 0.841 266 P CB 1.651 33.387 31.700 0.061 0.000 1.122 267 L N 0.000 121.295 121.223 0.119 0.000 2.949 267 L HA 0.000 4.341 4.340 0.002 0.000 0.249 267 L CA 0.000 54.919 54.840 0.131 0.000 0.813 267 L CB 0.000 42.138 42.059 0.131 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502