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 1fo0_1_H DATA FIRST_RESID 0 DATA SEQUENCE MGPHSLRYFV TAVSRPGLGE PRYMEVGYVD DTEFVRFDSD AENPRYEPRA DATA SEQUENCE RWMEQEGPEY WERETQKAKG NEQSFRVDLR TLLGYYNQSK GGSHTIQVIS DATA SEQUENCE GCEVGSDGRL LRGYQQYAYD GCDYIALNED LKTWTAADMA ALITKHKWEQ DATA SEQUENCE AGEAERLRAY LEGTCVEWLR RYLKNGNATL LRTDSPKAHV THHSRPEDKV DATA SEQUENCE TLRcWALGFY PADITLTWQL NGEELIQDME LVETRPAGDG TFQKWASVVV DATA SEQUENCE PLGKEQYYTc HVYHQGLPEP LTLRWE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 G N 4.711 113.463 108.800 -0.079 0.000 1.898 1 G HA2 0.024 3.984 3.960 -0.000 0.000 0.978 1 G HA3 0.024 3.984 3.960 -0.000 0.000 0.978 1 G C -2.158 172.606 174.900 -0.227 0.000 1.205 1 G CA 0.367 45.391 45.100 -0.126 0.000 1.288 1 G HN 0.366 nan 8.290 nan 0.000 0.665 2 P HA 0.183 nan 4.420 nan 0.000 0.271 2 P C -0.661 176.414 177.300 -0.375 0.000 1.216 2 P CA 0.477 63.465 63.100 -0.186 0.000 0.776 2 P CB 0.732 32.379 31.700 -0.088 0.000 0.881 3 H N -0.196 118.898 119.070 0.041 0.000 2.907 3 H HA 0.564 5.120 4.556 -0.000 0.000 0.361 3 H C -0.075 175.312 175.328 0.099 0.000 1.194 3 H CA -0.579 55.503 56.048 0.058 0.000 1.152 3 H CB 2.342 32.130 29.762 0.043 0.000 1.867 3 H HN 0.517 nan 8.280 nan 0.000 0.561 4 S N 0.856 116.715 115.700 0.266 0.000 2.556 4 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 4 S C -1.608 173.140 174.600 0.246 0.000 1.135 4 S CA -0.901 57.454 58.200 0.258 0.000 0.858 4 S CB 2.297 65.652 63.200 0.260 0.000 1.114 4 S HN 0.346 nan 8.310 nan 0.000 0.468 5 L N 1.776 123.165 121.223 0.277 0.000 2.372 5 L HA 0.707 5.047 4.340 -0.000 0.000 0.273 5 L C -0.936 176.107 176.870 0.289 0.000 0.989 5 L CA -0.286 54.725 54.840 0.285 0.000 0.841 5 L CB 0.996 43.280 42.059 0.375 0.000 1.225 5 L HN 0.899 nan 8.230 nan 0.000 0.414 6 R N 4.235 124.859 120.500 0.206 0.000 2.686 6 R HA 0.573 4.912 4.340 -0.000 0.000 0.283 6 R C -1.705 174.676 176.300 0.134 0.000 0.978 6 R CA -0.635 55.603 56.100 0.230 0.000 0.897 6 R CB 2.071 32.511 30.300 0.234 0.000 1.192 6 R HN 0.436 nan 8.270 nan 0.000 0.457 7 Y N 1.531 122.077 120.300 0.411 0.000 2.341 7 Y HA 0.420 4.970 4.550 -0.000 0.000 0.338 7 Y C -0.627 175.472 175.900 0.332 0.000 0.965 7 Y CA -0.664 57.666 58.100 0.383 0.000 1.108 7 Y CB 1.262 39.869 38.460 0.245 0.000 1.180 7 Y HN 0.401 nan 8.280 nan 0.000 0.458 8 F N 3.067 123.158 119.950 0.236 0.000 2.388 8 F HA 0.528 5.054 4.527 -0.001 0.000 0.358 8 F C -0.267 175.541 175.800 0.013 0.000 1.122 8 F CA -1.123 56.953 58.000 0.128 0.000 1.056 8 F CB 0.960 40.073 39.000 0.188 0.000 1.155 8 F HN 0.093 nan 8.300 nan 0.000 0.461 9 V N 2.781 122.697 119.914 0.003 0.000 2.547 9 V HA 0.705 4.825 4.120 -0.000 0.000 0.299 9 V C -0.284 175.636 176.094 -0.289 0.000 1.040 9 V CA -0.536 61.627 62.300 -0.228 0.000 0.913 9 V CB 2.235 33.840 31.823 -0.363 0.000 0.992 9 V HN 0.779 nan 8.190 nan 0.000 0.449 10 T N 2.632 116.943 114.554 -0.405 0.000 2.952 10 T HA 0.763 5.113 4.350 -0.000 0.000 0.305 10 T C -0.677 173.879 174.700 -0.241 0.000 1.064 10 T CA -0.477 61.468 62.100 -0.258 0.000 1.008 10 T CB 1.792 70.582 68.868 -0.130 0.000 1.078 10 T HN 0.979 nan 8.240 nan 0.000 0.459 11 A N 1.974 124.764 122.820 -0.049 0.000 2.353 11 A HA 0.829 5.149 4.320 -0.000 0.000 0.299 11 A C -0.710 176.952 177.584 0.130 0.000 1.089 11 A CA -0.878 51.234 52.037 0.125 0.000 0.736 11 A CB 1.423 20.596 19.000 0.288 0.000 1.195 11 A HN 1.119 nan 8.150 nan 0.000 0.447 12 V N 3.302 123.284 119.914 0.114 0.000 2.443 12 V HA 0.713 4.833 4.120 -0.000 0.000 0.293 12 V C 0.089 176.243 176.094 0.099 0.000 1.021 12 V CA 0.133 62.490 62.300 0.094 0.000 0.848 12 V CB 1.338 33.188 31.823 0.046 0.000 0.998 12 V HN 1.392 nan 8.190 nan 0.000 0.424 13 S N 6.201 121.972 115.700 0.119 0.000 2.603 13 S HA 0.606 5.076 4.470 -0.000 0.000 0.268 13 S C 0.223 174.861 174.600 0.064 0.000 1.317 13 S CA -0.392 57.872 58.200 0.107 0.000 1.012 13 S CB 0.857 64.145 63.200 0.146 0.000 0.926 13 S HN 1.233 nan 8.310 nan 0.000 0.539 14 R N -1.023 119.510 120.500 0.055 0.000 2.593 14 R HA 0.351 4.691 4.340 -0.000 0.000 0.258 14 R C -3.326 172.993 176.300 0.031 0.000 1.410 14 R CA -1.547 54.571 56.100 0.031 0.000 1.537 14 R CB -0.406 29.909 30.300 0.025 0.000 1.362 14 R HN 0.339 nan 8.270 nan 0.000 0.734 15 P HA -0.050 nan 4.420 nan 0.000 0.264 15 P C 0.984 178.299 177.300 0.024 0.000 1.173 15 P CA 2.177 65.299 63.100 0.037 0.000 0.761 15 P CB 0.839 32.567 31.700 0.047 0.000 0.794 16 G N 1.587 110.400 108.800 0.022 0.000 4.731 16 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.266 16 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.266 16 G C -0.022 174.887 174.900 0.015 0.000 1.635 16 G CA 0.006 45.115 45.100 0.016 0.000 1.229 16 G HN 0.569 nan 8.290 nan 0.000 0.663 17 L N 1.948 123.179 121.223 0.014 0.000 2.456 17 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 17 L C 2.170 179.051 176.870 0.019 0.000 1.258 17 L CA 0.003 54.851 54.840 0.013 0.000 0.823 17 L CB -0.750 41.316 42.059 0.011 0.000 1.100 17 L HN 0.722 nan 8.230 nan 0.000 0.531 18 G N -0.254 108.558 108.800 0.019 0.000 2.311 18 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.274 18 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.274 18 G C -0.044 174.876 174.900 0.033 0.000 1.511 18 G CA -0.166 44.948 45.100 0.024 0.000 1.041 18 G HN 0.656 nan 8.290 nan 0.000 0.527 19 E N 0.900 121.123 120.200 0.038 0.000 2.438 19 E HA 0.230 4.580 4.350 -0.000 0.000 0.261 19 E C -1.926 174.713 176.600 0.065 0.000 1.103 19 E CA -0.887 55.543 56.400 0.051 0.000 0.959 19 E CB 0.384 30.114 29.700 0.051 0.000 0.958 19 E HN 0.083 nan 8.360 nan 0.000 0.447 20 P HA 0.009 nan 4.420 nan 0.000 0.269 20 P C -0.786 176.589 177.300 0.124 0.000 1.209 20 P CA 0.219 63.383 63.100 0.107 0.000 0.776 20 P CB 0.454 32.237 31.700 0.138 0.000 0.876 21 R N 2.622 123.188 120.500 0.110 0.000 2.340 21 R HA 0.250 4.590 4.340 -0.000 0.000 0.300 21 R C -1.185 175.217 176.300 0.171 0.000 1.069 21 R CA -0.341 55.825 56.100 0.110 0.000 0.984 21 R CB 0.058 30.390 30.300 0.053 0.000 1.003 21 R HN 0.497 nan 8.270 nan 0.000 0.459 22 Y N 5.203 125.544 120.300 0.069 0.000 2.409 22 Y HA 0.454 5.004 4.550 -0.000 0.000 0.343 22 Y C -0.962 175.005 175.900 0.113 0.000 0.973 22 Y CA -0.801 57.349 58.100 0.083 0.000 1.064 22 Y CB 1.602 40.145 38.460 0.138 0.000 1.207 22 Y HN 0.445 nan 8.280 nan 0.000 0.452 23 M N 4.838 124.050 119.600 -0.647 0.000 2.484 23 M HA 0.385 4.865 4.480 -0.000 0.000 0.289 23 M C -1.642 174.315 176.300 -0.572 0.000 1.206 23 M CA -0.622 54.441 55.300 -0.393 0.000 0.892 23 M CB 2.770 35.242 32.600 -0.213 0.000 1.712 23 M HN 0.687 nan 8.290 nan 0.000 0.462 24 E N 1.574 121.643 120.200 -0.218 0.000 2.256 24 E HA 0.681 5.030 4.350 -0.000 0.000 0.268 24 E C -1.480 175.100 176.600 -0.034 0.000 0.877 24 E CA -0.781 55.569 56.400 -0.083 0.000 0.757 24 E CB 3.376 33.132 29.700 0.093 0.000 1.183 24 E HN 0.337 nan 8.360 nan 0.000 0.418 25 V N 1.508 121.448 119.914 0.042 0.000 2.577 25 V HA 0.577 4.696 4.120 -0.000 0.000 0.303 25 V C 0.172 176.186 176.094 -0.132 0.000 1.042 25 V CA -0.813 61.402 62.300 -0.141 0.000 0.872 25 V CB 2.010 33.700 31.823 -0.221 0.000 0.998 25 V HN 0.778 nan 8.190 nan 0.000 0.423 26 G N 2.830 111.414 108.800 -0.361 0.000 2.371 26 G HA2 0.680 4.640 3.960 -0.000 0.000 0.326 26 G HA3 0.680 4.640 3.960 -0.000 0.000 0.326 26 G C -1.715 172.999 174.900 -0.310 0.000 1.127 26 G CA -0.321 44.493 45.100 -0.477 0.000 0.885 26 G HN 0.485 nan 8.290 nan 0.000 0.477 27 Y N 0.158 120.555 120.300 0.161 0.000 2.442 27 Y HA 0.485 5.035 4.550 -0.000 0.000 0.344 27 Y C -0.181 175.823 175.900 0.172 0.000 0.976 27 Y CA -0.874 57.362 58.100 0.225 0.000 1.040 27 Y CB 2.829 41.322 38.460 0.056 0.000 1.228 27 Y HN 0.350 nan 8.280 nan 0.000 0.451 28 V N 2.992 123.053 119.914 0.245 0.000 2.378 28 V HA 0.237 4.357 4.120 -0.000 0.000 0.288 28 V C -0.716 175.483 176.094 0.175 0.000 1.016 28 V CA -1.057 61.285 62.300 0.070 0.000 0.840 28 V CB 1.165 32.893 31.823 -0.157 0.000 0.994 28 V HN 0.872 nan 8.190 nan 0.000 0.431 29 D N 4.066 124.576 120.400 0.183 0.000 2.697 29 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 29 D C 0.682 177.071 176.300 0.148 0.000 1.167 29 D CA 1.443 55.545 54.000 0.169 0.000 0.656 29 D CB -0.738 40.179 40.800 0.194 0.000 1.025 29 D HN 0.935 nan 8.370 nan 0.000 0.419 30 D N -2.693 117.793 120.400 0.143 0.000 2.946 30 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 30 D C -0.244 176.202 176.300 0.244 0.000 1.068 30 D CA 1.578 55.624 54.000 0.077 0.000 1.011 30 D CB -1.284 39.509 40.800 -0.012 0.000 1.105 30 D HN 0.380 nan 8.370 nan 0.000 0.425 31 T N 1.084 115.860 114.554 0.371 0.000 2.772 31 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 31 T C 0.118 175.073 174.700 0.426 0.000 0.994 31 T CA -0.565 61.788 62.100 0.422 0.000 0.951 31 T CB 2.408 71.510 68.868 0.391 0.000 0.933 31 T HN 0.101 nan 8.240 nan 0.000 0.447 32 E N 2.614 122.998 120.200 0.307 0.000 2.465 32 E HA 0.072 4.422 4.350 -0.000 0.000 0.260 32 E C -0.061 176.591 176.600 0.087 0.000 0.980 32 E CA 0.024 56.352 56.400 -0.121 0.000 0.927 32 E CB 0.255 29.835 29.700 -0.200 0.000 0.934 32 E HN 0.701 nan 8.360 nan 0.000 0.459 33 F N 3.432 123.253 119.950 -0.214 0.000 2.876 33 F HA 0.244 4.771 4.527 -0.000 0.000 0.344 33 F C -0.695 174.981 175.800 -0.206 0.000 1.029 33 F CA -0.291 57.588 58.000 -0.202 0.000 1.154 33 F CB 0.136 39.026 39.000 -0.184 0.000 1.040 33 F HN 0.142 nan 8.300 nan 0.000 0.576 34 V N -0.174 119.268 119.914 -0.788 0.000 3.049 34 V HA 0.783 4.903 4.120 -0.000 0.000 0.309 34 V C -0.898 174.915 176.094 -0.468 0.000 1.148 34 V CA -1.185 60.784 62.300 -0.552 0.000 0.990 34 V CB 1.915 33.449 31.823 -0.482 0.000 1.039 34 V HN 0.488 nan 8.190 nan 0.000 0.430 35 R N 1.943 122.169 120.500 -0.456 0.000 2.594 35 R HA 0.659 4.998 4.340 -0.000 0.000 0.265 35 R C -2.653 173.354 176.300 -0.489 0.000 1.070 35 R CA -0.529 55.311 56.100 -0.432 0.000 0.909 35 R CB 2.340 32.457 30.300 -0.304 0.000 1.243 35 R HN 0.894 nan 8.270 nan 0.000 0.455 36 F N 3.100 122.725 119.950 -0.541 0.000 2.547 36 F HA 0.458 4.985 4.527 -0.000 0.000 0.316 36 F C -1.464 174.226 175.800 -0.185 0.000 1.121 36 F CA -0.453 57.329 58.000 -0.363 0.000 0.911 36 F CB 1.936 40.780 39.000 -0.260 0.000 1.179 36 F HN 0.591 nan 8.300 nan 0.000 0.443 37 D N 2.731 122.676 120.400 -0.759 0.000 2.736 37 D HA 0.177 4.817 4.640 -0.000 0.000 0.243 37 D C 0.282 176.252 176.300 -0.550 0.000 1.304 37 D CA -0.102 53.645 54.000 -0.422 0.000 0.934 37 D CB 1.886 42.519 40.800 -0.279 0.000 1.382 37 D HN 0.437 nan 8.370 nan 0.000 0.571 38 S N 2.515 118.124 115.700 -0.153 0.000 2.447 38 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 38 S C 0.913 175.489 174.600 -0.039 0.000 1.006 38 S CA 0.333 58.534 58.200 0.003 0.000 0.957 38 S CB -0.042 63.350 63.200 0.321 0.000 0.773 38 S HN 0.423 nan 8.310 nan 0.000 0.507 39 D N 2.249 122.616 120.400 -0.054 0.000 2.688 39 D HA 0.640 5.280 4.640 -0.000 0.000 0.228 39 D C -0.068 176.182 176.300 -0.083 0.000 1.116 39 D CA 0.153 54.127 54.000 -0.044 0.000 1.023 39 D CB -0.058 40.724 40.800 -0.031 0.000 1.100 39 D HN 0.549 nan 8.370 nan 0.000 0.487 40 A N 1.583 124.348 122.820 -0.093 0.000 2.529 40 A HA 0.480 4.800 4.320 -0.000 0.000 0.296 40 A C 0.935 178.475 177.584 -0.073 0.000 1.205 40 A CA -0.536 51.438 52.037 -0.105 0.000 0.671 40 A CB 0.921 19.818 19.000 -0.172 0.000 1.301 40 A HN 0.082 nan 8.150 nan 0.000 0.450 41 E N 0.889 121.046 120.200 -0.072 0.000 2.001 41 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 41 E C 0.542 177.121 176.600 -0.036 0.000 1.002 41 E CA 1.596 57.967 56.400 -0.048 0.000 0.819 41 E CB -0.187 29.482 29.700 -0.051 0.000 0.769 41 E HN 0.620 nan 8.360 nan 0.000 0.454 42 N N 1.154 119.829 118.700 -0.042 0.000 2.664 42 N HA 0.171 4.911 4.740 -0.000 0.000 0.257 42 N C -2.732 172.755 175.510 -0.038 0.000 1.108 42 N CA -1.467 51.574 53.050 -0.016 0.000 0.822 42 N CB 1.254 39.738 38.487 -0.006 0.000 1.199 42 N HN -0.196 nan 8.380 nan 0.000 0.529 43 P HA 0.097 nan 4.420 nan 0.000 0.263 43 P C -0.859 176.414 177.300 -0.045 0.000 1.195 43 P CA 0.229 63.204 63.100 -0.209 0.000 0.762 43 P CB 0.595 32.109 31.700 -0.309 0.000 0.799 44 R N 2.052 122.475 120.500 -0.129 0.000 2.740 44 R HA 0.309 4.649 4.340 -0.000 0.000 0.273 44 R C -0.788 175.686 176.300 0.290 0.000 0.998 44 R CA -0.989 55.221 56.100 0.183 0.000 0.900 44 R CB 1.385 31.723 30.300 0.063 0.000 1.223 44 R HN 0.371 nan 8.270 nan 0.000 0.466 45 Y N 1.513 122.075 120.300 0.437 0.000 2.620 45 Y HA 0.002 4.552 4.550 -0.000 0.000 0.330 45 Y C 0.207 176.279 175.900 0.288 0.000 1.186 45 Y CA 1.130 59.505 58.100 0.457 0.000 1.467 45 Y CB 0.597 39.341 38.460 0.472 0.000 1.262 45 Y HN 0.375 nan 8.280 nan 0.000 0.550 46 E N 6.784 126.994 120.200 0.016 0.000 2.248 46 E HA 0.331 4.681 4.350 -0.000 0.000 0.267 46 E C -2.635 173.850 176.600 -0.191 0.000 0.877 46 E CA -2.445 53.822 56.400 -0.222 0.000 0.759 46 E CB 1.763 31.316 29.700 -0.244 0.000 1.182 46 E HN 0.317 nan 8.360 nan 0.000 0.418 47 P HA 0.123 nan 4.420 nan 0.000 0.275 47 P C -0.255 176.926 177.300 -0.198 0.000 1.227 47 P CA -0.287 62.720 63.100 -0.155 0.000 0.781 47 P CB 0.978 32.537 31.700 -0.234 0.000 0.906 48 R N 0.892 121.283 120.500 -0.182 0.000 2.509 48 R HA 0.443 4.783 4.340 -0.000 0.000 0.297 48 R C 0.241 176.466 176.300 -0.125 0.000 0.951 48 R CA -0.230 55.775 56.100 -0.158 0.000 1.103 48 R CB 0.487 30.691 30.300 -0.159 0.000 1.283 48 R HN 0.515 nan 8.270 nan 0.000 0.534 49 A N 0.565 123.263 122.820 -0.205 0.000 2.374 49 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 49 A C 0.642 178.044 177.584 -0.303 0.000 1.053 49 A CA -0.638 51.263 52.037 -0.228 0.000 0.726 49 A CB 1.578 20.380 19.000 -0.330 0.000 1.229 49 A HN 0.030 nan 8.150 nan 0.000 0.431 50 R N 1.609 122.055 120.500 -0.089 0.000 2.117 50 R HA -0.168 4.171 4.340 -0.000 0.000 0.243 50 R C 1.618 177.941 176.300 0.038 0.000 1.143 50 R CA 2.417 58.507 56.100 -0.015 0.000 0.968 50 R CB -0.151 30.183 30.300 0.058 0.000 0.863 50 R HN 0.968 nan 8.270 nan 0.000 0.444 51 W N -0.941 120.407 121.300 0.080 0.000 2.525 51 W HA -0.058 4.602 4.660 -0.000 0.000 0.259 51 W C 0.976 177.578 176.519 0.138 0.000 1.253 51 W CA 0.217 57.617 57.345 0.092 0.000 1.262 51 W CB -0.513 28.994 29.460 0.077 0.000 1.122 51 W HN 0.011 nan 8.180 nan 0.000 0.607 52 M N 1.686 121.070 119.600 -0.361 0.000 2.394 52 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 52 M C 1.705 178.099 176.300 0.157 0.000 1.073 52 M CA 1.021 56.200 55.300 -0.201 0.000 1.111 52 M CB -1.113 31.332 32.600 -0.258 0.000 1.401 52 M HN 0.120 nan 8.290 nan 0.000 0.448 53 E N -0.244 120.021 120.200 0.109 0.000 2.331 53 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 53 E C 1.726 178.442 176.600 0.194 0.000 1.008 53 E CA 0.836 57.320 56.400 0.140 0.000 0.843 53 E CB -0.098 29.632 29.700 0.050 0.000 0.761 53 E HN 0.609 nan 8.360 nan 0.000 0.507 54 Q N 0.409 120.322 119.800 0.189 0.000 2.364 54 Q HA -0.060 4.280 4.340 -0.000 0.000 0.207 54 Q C 0.097 176.200 176.000 0.172 0.000 0.970 54 Q CA 0.458 56.364 55.803 0.173 0.000 0.888 54 Q CB 0.274 29.120 28.738 0.180 0.000 0.951 54 Q HN 0.101 nan 8.270 nan 0.000 0.469 55 E N 0.779 121.087 120.200 0.181 0.000 2.316 55 E HA 0.159 4.508 4.350 -0.000 0.000 0.275 55 E C 0.143 176.910 176.600 0.278 0.000 1.029 55 E CA 0.042 56.475 56.400 0.055 0.000 0.871 55 E CB 0.909 30.299 29.700 -0.516 0.000 1.022 55 E HN 0.224 nan 8.360 nan 0.000 0.418 56 G N 3.500 112.427 108.800 0.212 0.000 2.621 56 G HA2 0.140 4.100 3.960 -0.000 0.000 0.271 56 G HA3 0.140 4.100 3.960 -0.000 0.000 0.271 56 G C -1.399 173.726 174.900 0.374 0.000 1.236 56 G CA -0.856 44.406 45.100 0.269 0.000 0.958 56 G HN 0.319 nan 8.290 nan 0.000 0.512 57 P HA -0.149 nan 4.420 nan 0.000 0.216 57 P C 1.350 178.809 177.300 0.265 0.000 1.150 57 P CA 1.295 64.599 63.100 0.339 0.000 0.837 57 P CB 0.194 32.019 31.700 0.209 0.000 0.786 58 E N -0.891 119.420 120.200 0.185 0.000 2.033 58 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 58 E C 2.157 178.804 176.600 0.078 0.000 1.011 58 E CA 1.230 57.703 56.400 0.122 0.000 0.815 58 E CB -0.645 29.125 29.700 0.116 0.000 0.755 58 E HN 0.172 nan 8.360 nan 0.000 0.451 59 Y N -0.248 120.001 120.300 -0.085 0.000 2.081 59 Y HA -0.292 4.257 4.550 -0.000 0.000 0.280 59 Y C 1.919 177.592 175.900 -0.379 0.000 1.163 59 Y CA 2.446 60.363 58.100 -0.306 0.000 1.135 59 Y CB -0.616 37.565 38.460 -0.465 0.000 0.970 59 Y HN 0.179 nan 8.280 nan 0.000 0.498 60 W N 0.170 121.636 121.300 0.277 0.000 2.374 60 W HA -0.125 4.535 4.660 -0.000 0.000 0.288 60 W C 2.410 178.957 176.519 0.047 0.000 1.218 60 W CA 1.129 58.580 57.345 0.178 0.000 1.245 60 W CB -0.382 29.203 29.460 0.208 0.000 1.126 60 W HN 0.124 nan 8.180 nan 0.000 0.545 61 E N 0.834 121.140 120.200 0.177 0.000 2.046 61 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 61 E C 2.139 178.721 176.600 -0.030 0.000 0.982 61 E CA 1.368 57.824 56.400 0.093 0.000 0.800 61 E CB -0.167 29.583 29.700 0.084 0.000 0.756 61 E HN 0.123 nan 8.360 nan 0.000 0.449 62 R N 0.487 120.916 120.500 -0.118 0.000 2.083 62 R HA -0.118 4.221 4.340 -0.000 0.000 0.237 62 R C 2.080 178.169 176.300 -0.352 0.000 1.137 62 R CA 1.488 57.458 56.100 -0.216 0.000 0.951 62 R CB -0.445 29.712 30.300 -0.239 0.000 0.851 62 R HN 0.209 nan 8.270 nan 0.000 0.434 63 E N 0.299 120.174 120.200 -0.542 0.000 2.204 63 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 63 E C 1.925 178.213 176.600 -0.520 0.000 0.989 63 E CA 1.196 57.126 56.400 -0.784 0.000 0.824 63 E CB -0.314 28.588 29.700 -1.330 0.000 0.756 63 E HN 0.323 nan 8.360 nan 0.000 0.477 64 T N 1.812 116.295 114.554 -0.118 0.000 2.812 64 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 64 T C 1.783 176.442 174.700 -0.068 0.000 1.042 64 T CA 0.856 63.011 62.100 0.092 0.000 1.140 64 T CB 0.021 69.038 68.868 0.247 0.000 0.870 64 T HN 0.057 nan 8.240 nan 0.000 0.445 65 Q N 1.218 120.962 119.800 -0.094 0.000 2.084 65 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 65 Q C 2.295 178.193 176.000 -0.170 0.000 0.978 65 Q CA 1.293 57.033 55.803 -0.104 0.000 0.844 65 Q CB -0.401 28.287 28.738 -0.084 0.000 0.898 65 Q HN 0.497 nan 8.270 nan 0.000 0.426 66 K N 0.437 120.695 120.400 -0.236 0.000 2.032 66 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 66 K C 1.989 178.429 176.600 -0.267 0.000 1.048 66 K CA 1.391 57.518 56.287 -0.266 0.000 0.927 66 K CB -0.089 32.194 32.500 -0.361 0.000 0.712 66 K HN 0.143 nan 8.250 nan 0.000 0.441 67 A N 1.001 123.623 122.820 -0.329 0.000 1.969 67 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 67 A C 1.941 179.252 177.584 -0.455 0.000 1.169 67 A CA 1.634 53.436 52.037 -0.391 0.000 0.635 67 A CB -0.306 18.249 19.000 -0.741 0.000 0.810 67 A HN 0.297 nan 8.150 nan 0.000 0.445 68 K N -0.607 119.582 120.400 -0.352 0.000 2.057 68 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 68 K C 2.053 178.530 176.600 -0.205 0.000 1.049 68 K CA 1.346 57.500 56.287 -0.222 0.000 0.931 68 K CB -0.459 31.987 32.500 -0.090 0.000 0.714 68 K HN 0.450 nan 8.250 nan 0.000 0.440 69 G N 0.684 109.376 108.800 -0.179 0.000 2.403 69 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 69 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 69 G C 1.255 176.060 174.900 -0.158 0.000 1.154 69 G CA 0.593 45.604 45.100 -0.147 0.000 0.784 69 G HN 0.191 nan 8.290 nan 0.000 0.538 70 N N 0.740 119.343 118.700 -0.161 0.000 2.104 70 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 70 N C 1.998 177.407 175.510 -0.169 0.000 1.024 70 N CA 1.297 54.321 53.050 -0.044 0.000 0.853 70 N CB -0.454 38.108 38.487 0.126 0.000 1.008 70 N HN 0.600 nan 8.380 nan 0.000 0.424 71 E N 0.532 120.361 120.200 -0.619 0.000 2.130 71 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 71 E C 1.399 177.828 176.600 -0.285 0.000 0.998 71 E CA 1.057 56.945 56.400 -0.853 0.000 0.806 71 E CB 0.175 29.451 29.700 -0.706 0.000 0.738 71 E HN 0.294 nan 8.360 nan 0.000 0.459 72 Q N -0.012 119.678 119.800 -0.182 0.000 2.123 72 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 72 Q C 2.353 178.298 176.000 -0.091 0.000 0.966 72 Q CA 0.953 56.695 55.803 -0.102 0.000 0.845 72 Q CB -0.189 28.497 28.738 -0.088 0.000 0.907 72 Q HN 0.165 nan 8.270 nan 0.000 0.439 73 S N 0.461 116.088 115.700 -0.121 0.000 2.356 73 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 73 S C 1.650 176.099 174.600 -0.252 0.000 1.032 73 S CA 0.936 59.016 58.200 -0.201 0.000 1.005 73 S CB -0.235 62.795 63.200 -0.283 0.000 0.867 73 S HN 0.293 nan 8.310 nan 0.000 0.449 74 F N 1.612 121.548 119.950 -0.024 0.000 2.234 74 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 74 F C 2.433 178.248 175.800 0.024 0.000 1.087 74 F CA 0.813 58.843 58.000 0.050 0.000 1.340 74 F CB -0.263 38.839 39.000 0.170 0.000 1.031 74 F HN 0.041 nan 8.300 nan 0.000 0.500 75 R N -0.155 120.409 120.500 0.106 0.000 2.081 75 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 75 R C 2.142 178.448 176.300 0.011 0.000 1.131 75 R CA 1.497 57.636 56.100 0.065 0.000 0.960 75 R CB -0.745 29.572 30.300 0.028 0.000 0.856 75 R HN 0.172 nan 8.270 nan 0.000 0.436 76 V N 1.446 121.338 119.914 -0.037 0.000 2.358 76 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 76 V C 1.549 177.573 176.094 -0.116 0.000 1.047 76 V CA 1.832 64.086 62.300 -0.077 0.000 1.035 76 V CB -0.471 31.298 31.823 -0.090 0.000 0.658 76 V HN 0.229 nan 8.190 nan 0.000 0.452 77 D N 0.421 120.747 120.400 -0.124 0.000 2.116 77 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 77 D C 2.173 178.371 176.300 -0.170 0.000 0.998 77 D CA 1.327 55.224 54.000 -0.172 0.000 0.836 77 D CB -0.398 40.326 40.800 -0.126 0.000 0.951 77 D HN 0.321 nan 8.370 nan 0.000 0.449 78 L N 0.228 121.430 121.223 -0.036 0.000 2.043 78 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 78 L C 2.659 179.489 176.870 -0.066 0.000 1.075 78 L CA 1.279 56.122 54.840 0.004 0.000 0.752 78 L CB -0.224 41.907 42.059 0.120 0.000 0.891 78 L HN 0.001 nan 8.230 nan 0.000 0.432 79 R N -1.113 119.340 120.500 -0.078 0.000 2.119 79 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 79 R C 2.240 178.430 176.300 -0.184 0.000 1.088 79 R CA 1.486 57.530 56.100 -0.092 0.000 0.984 79 R CB -0.209 30.053 30.300 -0.064 0.000 0.884 79 R HN 0.339 nan 8.270 nan 0.000 0.447 80 T N 1.598 115.984 114.554 -0.280 0.000 2.777 80 T HA -0.048 4.301 4.350 -0.000 0.000 0.266 80 T C 1.872 176.139 174.700 -0.721 0.000 1.040 80 T CA 0.883 62.694 62.100 -0.482 0.000 1.141 80 T CB -0.066 68.497 68.868 -0.508 0.000 0.868 80 T HN 0.120 nan 8.240 nan 0.000 0.444 81 L N 0.565 121.411 121.223 -0.627 0.000 2.046 81 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 81 L C 2.508 179.259 176.870 -0.198 0.000 1.077 81 L CA 1.091 55.594 54.840 -0.561 0.000 0.747 81 L CB -0.671 40.882 42.059 -0.842 0.000 0.896 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 L N -0.276 120.856 121.223 -0.152 0.000 2.051 82 L HA -0.228 4.111 4.340 -0.000 0.000 0.214 82 L C 2.579 179.451 176.870 0.004 0.000 1.076 82 L CA 1.601 56.418 54.840 -0.038 0.000 0.758 82 L CB -1.019 41.014 42.059 -0.043 0.000 0.890 82 L HN 0.376 nan 8.230 nan 0.000 0.433 83 G N -1.627 107.131 108.800 -0.070 0.000 2.394 83 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.215 83 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.215 83 G C 1.260 176.196 174.900 0.060 0.000 1.165 83 G CA 0.232 45.322 45.100 -0.018 0.000 0.784 83 G HN 0.211 nan 8.290 nan 0.000 0.535 84 Y N -0.052 120.167 120.300 -0.135 0.000 2.224 84 Y HA -0.020 4.529 4.550 -0.000 0.000 0.289 84 Y C 2.077 177.786 175.900 -0.317 0.000 1.146 84 Y CA 0.056 57.987 58.100 -0.281 0.000 1.182 84 Y CB -0.806 37.374 38.460 -0.466 0.000 0.983 84 Y HN 0.307 nan 8.280 nan 0.000 0.524 85 Y N -0.088 120.301 120.300 0.148 0.000 2.457 85 Y HA 0.139 4.689 4.550 -0.000 0.000 0.263 85 Y C 0.303 176.250 175.900 0.078 0.000 1.164 85 Y CA -0.546 57.624 58.100 0.117 0.000 1.274 85 Y CB -0.491 38.062 38.460 0.154 0.000 1.097 85 Y HN 0.038 nan 8.280 nan 0.000 0.523 86 N N 1.582 120.380 118.700 0.163 0.000 2.714 86 N HA -0.221 4.519 4.740 -0.000 0.000 0.253 86 N C -0.772 174.809 175.510 0.117 0.000 1.024 86 N CA 0.767 53.883 53.050 0.109 0.000 0.726 86 N CB -1.393 37.145 38.487 0.085 0.000 0.908 86 N HN 0.542 nan 8.380 nan 0.000 0.542 87 Q N -0.533 119.338 119.800 0.119 0.000 2.204 87 Q HA 0.613 4.953 4.340 -0.000 0.000 0.254 87 Q C 0.624 176.679 176.000 0.092 0.000 0.981 87 Q CA -0.780 55.090 55.803 0.111 0.000 0.897 87 Q CB 1.185 29.984 28.738 0.102 0.000 1.273 87 Q HN 0.388 nan 8.270 nan 0.000 0.464 88 S N -0.236 115.529 115.700 0.108 0.000 2.669 88 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 88 S C 0.338 175.001 174.600 0.104 0.000 1.225 88 S CA -0.618 57.635 58.200 0.087 0.000 0.991 88 S CB 0.872 64.117 63.200 0.074 0.000 0.987 88 S HN 0.584 nan 8.310 nan 0.000 0.552 89 K N 0.483 120.929 120.400 0.077 0.000 2.487 89 K HA 0.119 4.439 4.320 -0.000 0.000 0.192 89 K C 1.790 178.437 176.600 0.078 0.000 1.027 89 K CA 0.577 56.910 56.287 0.077 0.000 1.054 89 K CB -0.359 32.171 32.500 0.050 0.000 0.824 89 K HN 0.776 nan 8.250 nan 0.000 0.510 90 G N 1.383 110.226 108.800 0.072 0.000 2.453 90 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.215 90 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.215 90 G C 0.783 175.712 174.900 0.048 0.000 1.147 90 G CA 0.149 45.280 45.100 0.051 0.000 0.802 90 G HN 0.324 nan 8.290 nan 0.000 0.535 91 G N -0.153 108.687 108.800 0.067 0.000 2.636 91 G HA2 0.361 4.321 3.960 -0.000 0.000 0.246 91 G HA3 0.361 4.321 3.960 -0.000 0.000 0.246 91 G C -0.045 174.825 174.900 -0.050 0.000 1.216 91 G CA 0.496 45.588 45.100 -0.012 0.000 0.854 91 G HN 0.403 nan 8.290 nan 0.000 0.572 92 S N -0.254 115.312 115.700 -0.222 0.000 2.489 92 S HA 0.575 5.044 4.470 -0.000 0.000 0.291 92 S C -0.538 173.792 174.600 -0.451 0.000 1.151 92 S CA -0.801 57.293 58.200 -0.176 0.000 1.082 92 S CB 0.540 63.676 63.200 -0.106 0.000 1.019 92 S HN 0.610 nan 8.310 nan 0.000 0.492 93 H N 1.356 120.430 119.070 0.006 0.000 2.928 93 H HA 0.567 5.123 4.556 -0.000 0.000 0.371 93 H C -0.275 175.063 175.328 0.016 0.000 1.186 93 H CA -0.515 55.510 56.048 -0.039 0.000 1.134 93 H CB 1.957 31.744 29.762 0.041 0.000 1.824 93 H HN 0.798 nan 8.280 nan 0.000 0.554 94 T N -0.590 114.020 114.554 0.092 0.000 2.916 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.292 94 T C -0.410 174.432 174.700 0.236 0.000 1.055 94 T CA -0.807 61.368 62.100 0.126 0.000 1.009 94 T CB 1.425 70.321 68.868 0.048 0.000 1.118 94 T HN 0.401 nan 8.240 nan 0.000 0.497 95 I N 1.144 121.857 120.570 0.239 0.000 2.569 95 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 95 I C -0.743 175.459 176.117 0.141 0.000 1.088 95 I CA -0.831 60.639 61.300 0.284 0.000 1.047 95 I CB 2.465 40.691 38.000 0.376 0.000 1.237 95 I HN 0.671 nan 8.210 nan 0.000 0.421 96 Q N 3.792 123.669 119.800 0.128 0.000 2.389 96 Q HA 0.775 5.115 4.340 -0.000 0.000 0.277 96 Q C -1.553 174.424 176.000 -0.038 0.000 1.082 96 Q CA -0.720 55.090 55.803 0.013 0.000 0.810 96 Q CB 3.838 32.599 28.738 0.039 0.000 1.374 96 Q HN 0.407 nan 8.270 nan 0.000 0.422 97 V N 2.209 122.033 119.914 -0.150 0.000 2.925 97 V HA 0.585 4.704 4.120 -0.000 0.000 0.311 97 V C -1.063 174.890 176.094 -0.236 0.000 1.104 97 V CA -0.671 61.487 62.300 -0.238 0.000 0.954 97 V CB 2.282 33.892 31.823 -0.354 0.000 1.022 97 V HN 0.643 nan 8.190 nan 0.000 0.427 98 I N 2.649 123.075 120.570 -0.241 0.000 2.439 98 I HA 0.592 4.762 4.170 -0.000 0.000 0.285 98 I C -0.399 175.669 176.117 -0.082 0.000 1.021 98 I CA -0.023 61.050 61.300 -0.379 0.000 1.091 98 I CB 1.934 39.564 38.000 -0.616 0.000 1.242 98 I HN 0.621 nan 8.210 nan 0.000 0.439 99 S N 4.169 119.893 115.700 0.040 0.000 2.541 99 S HA 0.985 5.455 4.470 -0.000 0.000 0.280 99 S C -0.423 174.407 174.600 0.383 0.000 1.112 99 S CA 0.100 58.449 58.200 0.248 0.000 0.925 99 S CB 1.904 65.256 63.200 0.253 0.000 1.067 99 S HN 1.025 nan 8.310 nan 0.000 0.479 100 G N 1.254 110.353 108.800 0.498 0.000 2.356 100 G HA2 0.397 4.357 3.960 -0.000 0.000 0.266 100 G HA3 0.397 4.357 3.960 -0.000 0.000 0.266 100 G C -0.742 174.496 174.900 0.563 0.000 1.312 100 G CA 0.071 45.493 45.100 0.537 0.000 0.922 100 G HN 2.003 nan 8.290 nan 0.000 0.480 101 C N -1.610 117.990 119.300 0.500 0.000 3.288 101 C HA 0.911 5.370 4.460 -0.000 0.000 0.318 101 C C -0.886 174.303 174.990 0.331 0.000 1.356 101 C CA -0.844 58.351 59.018 0.294 0.000 1.359 101 C CB 1.461 29.282 27.740 0.134 0.000 1.688 101 C HN 1.014 nan 8.230 nan 0.000 0.467 102 E N 0.851 121.125 120.200 0.123 0.000 2.187 102 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 102 E C -1.321 175.316 176.600 0.061 0.000 0.896 102 E CA -0.442 56.035 56.400 0.128 0.000 0.766 102 E CB 2.317 32.077 29.700 0.098 0.000 1.142 102 E HN 0.624 nan 8.360 nan 0.000 0.408 103 V N 2.047 122.016 119.914 0.090 0.000 2.680 103 V HA 0.543 4.662 4.120 -0.000 0.000 0.309 103 V C 0.508 176.636 176.094 0.056 0.000 1.052 103 V CA -0.679 61.661 62.300 0.066 0.000 0.908 103 V CB 2.010 33.885 31.823 0.087 0.000 1.001 103 V HN 0.784 nan 8.190 nan 0.000 0.431 104 G N 1.526 110.344 108.800 0.029 0.000 2.522 104 G HA2 0.406 4.366 3.960 -0.000 0.000 0.304 104 G HA3 0.406 4.366 3.960 -0.000 0.000 0.304 104 G C 1.011 175.931 174.900 0.035 0.000 1.210 104 G CA 0.209 45.318 45.100 0.015 0.000 0.960 104 G HN 0.701 nan 8.290 nan 0.000 0.497 105 S N 0.405 116.117 115.700 0.021 0.000 2.392 105 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 105 S C 1.882 176.498 174.600 0.026 0.000 1.041 105 S CA 1.914 60.133 58.200 0.031 0.000 1.026 105 S CB -0.243 62.962 63.200 0.009 0.000 0.845 105 S HN 0.826 nan 8.310 nan 0.000 0.465 106 D N 0.430 120.838 120.400 0.012 0.000 2.363 106 D HA 0.160 4.799 4.640 -0.000 0.000 0.226 106 D C 1.263 177.566 176.300 0.005 0.000 1.020 106 D CA 0.784 54.787 54.000 0.005 0.000 0.892 106 D CB -0.844 39.955 40.800 -0.002 0.000 0.900 106 D HN 0.446 nan 8.370 nan 0.000 0.531 107 G N 0.164 108.973 108.800 0.015 0.000 2.143 107 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.249 107 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.249 107 G C 0.129 175.031 174.900 0.003 0.000 0.981 107 G CA -0.076 45.030 45.100 0.011 0.000 0.665 107 G HN 0.460 nan 8.290 nan 0.000 0.528 108 R N -0.598 119.903 120.500 0.003 0.000 2.428 108 R HA 0.582 4.922 4.340 -0.000 0.000 0.294 108 R C 0.383 176.680 176.300 -0.004 0.000 1.000 108 R CA -0.949 55.148 56.100 -0.005 0.000 0.960 108 R CB 1.366 31.660 30.300 -0.010 0.000 1.076 108 R HN 0.256 nan 8.270 nan 0.000 0.475 109 L N 3.178 124.395 121.223 -0.011 0.000 2.499 109 L HA 0.002 4.342 4.340 -0.000 0.000 0.273 109 L C 0.273 177.126 176.870 -0.028 0.000 1.195 109 L CA 0.763 55.593 54.840 -0.016 0.000 0.882 109 L CB 0.344 42.388 42.059 -0.025 0.000 1.133 109 L HN 0.700 nan 8.230 nan 0.000 0.483 110 L N 3.738 124.942 121.223 -0.033 0.000 2.356 110 L HA 0.331 4.671 4.340 -0.000 0.000 0.193 110 L C 0.921 177.739 176.870 -0.087 0.000 1.087 110 L CA 0.065 54.876 54.840 -0.048 0.000 0.817 110 L CB 0.125 42.162 42.059 -0.037 0.000 1.035 110 L HN 0.620 nan 8.230 nan 0.000 0.482 111 R N -0.496 119.923 120.500 -0.135 0.000 2.673 111 R HA 0.486 4.826 4.340 -0.000 0.000 0.281 111 R C -1.142 174.954 176.300 -0.339 0.000 0.991 111 R CA -0.388 55.559 56.100 -0.254 0.000 0.896 111 R CB 2.165 32.260 30.300 -0.341 0.000 1.201 111 R HN 0.112 nan 8.270 nan 0.000 0.457 112 G N 3.054 111.670 108.800 -0.307 0.000 2.478 112 G HA2 0.509 4.468 3.960 -0.000 0.000 0.317 112 G HA3 0.509 4.468 3.960 -0.000 0.000 0.317 112 G C -1.478 173.307 174.900 -0.192 0.000 1.259 112 G CA -0.294 44.694 45.100 -0.188 0.000 0.933 112 G HN 0.379 nan 8.290 nan 0.000 0.478 113 Y N 0.375 120.732 120.300 0.095 0.000 2.387 113 Y HA 0.696 5.246 4.550 -0.000 0.000 0.336 113 Y C 0.391 176.379 175.900 0.147 0.000 1.067 113 Y CA -1.192 56.970 58.100 0.103 0.000 1.114 113 Y CB 2.588 41.100 38.460 0.087 0.000 1.208 113 Y HN 0.473 nan 8.280 nan 0.000 0.458 114 Q N 2.794 122.799 119.800 0.341 0.000 3.088 114 Q HA 0.245 4.585 4.340 -0.000 0.000 0.205 114 Q C -1.921 174.358 176.000 0.464 0.000 0.782 114 Q CA -0.510 55.518 55.803 0.376 0.000 0.897 114 Q CB 0.826 29.827 28.738 0.438 0.000 1.495 114 Q HN 0.757 nan 8.270 nan 0.000 0.459 115 Q N 2.005 122.018 119.800 0.354 0.000 2.347 115 Q HA 0.533 4.873 4.340 -0.000 0.000 0.271 115 Q C -1.165 175.036 176.000 0.334 0.000 1.064 115 Q CA -0.956 55.086 55.803 0.399 0.000 0.800 115 Q CB 1.943 30.837 28.738 0.261 0.000 1.304 115 Q HN 0.376 nan 8.270 nan 0.000 0.438 116 Y N 0.372 120.868 120.300 0.326 0.000 2.446 116 Y HA 0.739 5.289 4.550 -0.000 0.000 0.338 116 Y C -0.314 175.768 175.900 0.303 0.000 1.055 116 Y CA -0.752 57.541 58.100 0.322 0.000 1.101 116 Y CB 2.519 41.215 38.460 0.394 0.000 1.221 116 Y HN 0.850 nan 8.280 nan 0.000 0.460 117 A N 2.458 125.502 122.820 0.373 0.000 2.393 117 A HA 0.639 4.959 4.320 -0.000 0.000 0.306 117 A C -2.336 175.450 177.584 0.337 0.000 1.050 117 A CA -0.670 51.560 52.037 0.321 0.000 0.724 117 A CB 0.921 20.041 19.000 0.200 0.000 1.248 117 A HN 0.612 nan 8.150 nan 0.000 0.424 118 Y N 1.682 122.081 120.300 0.165 0.000 2.341 118 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 118 Y C -0.107 175.830 175.900 0.062 0.000 0.965 118 Y CA -0.994 57.150 58.100 0.074 0.000 1.108 118 Y CB 1.044 39.509 38.460 0.008 0.000 1.180 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.490 124.727 120.400 -0.271 0.000 2.708 119 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 119 D C 1.173 177.416 176.300 -0.096 0.000 1.146 119 D CA 1.905 55.738 54.000 -0.278 0.000 0.662 119 D CB -1.176 39.325 40.800 -0.499 0.000 1.059 119 D HN 1.248 nan 8.370 nan 0.000 0.428 120 G N -1.833 106.966 108.800 -0.001 0.000 2.162 120 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 120 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 120 G C 0.423 175.356 174.900 0.056 0.000 0.976 120 G CA 0.463 45.580 45.100 0.028 0.000 0.655 120 G HN 0.680 nan 8.290 nan 0.000 0.533 121 C N 0.515 119.868 119.300 0.088 0.000 2.498 121 C HA 0.603 5.062 4.460 -0.000 0.000 0.316 121 C C 0.119 175.227 174.990 0.197 0.000 1.209 121 C CA -1.550 57.538 59.018 0.116 0.000 1.518 121 C CB 1.508 29.303 27.740 0.091 0.000 2.147 121 C HN 0.428 nan 8.230 nan 0.000 0.483 122 D N 0.298 120.810 120.400 0.187 0.000 2.601 122 D HA -0.021 4.619 4.640 -0.000 0.000 0.229 122 D C -0.049 176.439 176.300 0.312 0.000 1.140 122 D CA 0.804 54.944 54.000 0.233 0.000 0.862 122 D CB 0.512 41.416 40.800 0.173 0.000 1.192 122 D HN 0.781 nan 8.370 nan 0.000 0.480 123 Y N 1.992 122.426 120.300 0.224 0.000 2.921 123 Y HA 0.379 4.929 4.550 -0.000 0.000 0.246 123 Y C 0.060 176.056 175.900 0.160 0.000 1.030 123 Y CA -0.097 58.128 58.100 0.209 0.000 1.338 123 Y CB 0.739 39.349 38.460 0.250 0.000 1.493 123 Y HN 0.433 nan 8.280 nan 0.000 0.452 124 I N 0.498 121.274 120.570 0.344 0.000 3.004 124 I HA 0.680 4.850 4.170 -0.000 0.000 0.305 124 I C -1.988 174.409 176.117 0.466 0.000 1.312 124 I CA -0.927 60.515 61.300 0.237 0.000 0.992 124 I CB 2.191 40.206 38.000 0.025 0.000 1.282 124 I HN 0.134 nan 8.210 nan 0.000 0.449 125 A N 5.195 128.320 122.820 0.508 0.000 2.574 125 A HA 0.648 4.967 4.320 -0.000 0.000 0.297 125 A C -1.965 175.928 177.584 0.515 0.000 1.062 125 A CA -0.495 51.862 52.037 0.533 0.000 0.686 125 A CB 1.556 20.760 19.000 0.340 0.000 1.285 125 A HN 0.668 nan 8.150 nan 0.000 0.403 126 L N 1.565 122.987 121.223 0.331 0.000 2.397 126 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 126 L C 0.274 177.084 176.870 -0.101 0.000 1.148 126 L CA 0.315 55.019 54.840 -0.227 0.000 0.825 126 L CB 0.190 41.990 42.059 -0.431 0.000 1.117 126 L HN 0.809 nan 8.230 nan 0.000 0.456 127 N N 2.429 121.028 118.700 -0.168 0.000 2.413 127 N HA 0.149 4.889 4.740 -0.000 0.000 0.266 127 N C 0.414 175.864 175.510 -0.100 0.000 1.238 127 N CA -0.656 52.348 53.050 -0.077 0.000 0.972 127 N CB 0.437 38.892 38.487 -0.054 0.000 1.210 127 N HN 0.573 nan 8.380 nan 0.000 0.547 128 E N 0.729 120.890 120.200 -0.066 0.000 2.265 128 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 128 E C 0.880 177.431 176.600 -0.082 0.000 0.996 128 E CA 0.971 57.326 56.400 -0.074 0.000 0.832 128 E CB -0.322 29.345 29.700 -0.054 0.000 0.756 128 E HN 0.647 nan 8.360 nan 0.000 0.491 129 D N 0.808 121.159 120.400 -0.082 0.000 2.264 129 D HA -0.185 4.454 4.640 -0.000 0.000 0.208 129 D C 1.255 177.493 176.300 -0.102 0.000 0.966 129 D CA 0.290 54.243 54.000 -0.079 0.000 0.864 129 D CB -0.276 40.482 40.800 -0.070 0.000 0.933 129 D HN 0.187 nan 8.370 nan 0.000 0.499 130 L N -1.561 119.575 121.223 -0.146 0.000 4.351 130 L HA -0.267 4.072 4.340 -0.000 0.000 0.410 130 L C 0.866 177.608 176.870 -0.213 0.000 1.150 130 L CA 0.928 55.661 54.840 -0.179 0.000 0.961 130 L CB -1.472 40.519 42.059 -0.114 0.000 2.130 130 L HN 0.202 nan 8.230 nan 0.000 0.787 131 K N -1.352 118.913 120.400 -0.226 0.000 2.544 131 K HA 0.195 4.514 4.320 -0.000 0.000 0.213 131 K C 0.710 177.160 176.600 -0.249 0.000 1.392 131 K CA 0.852 57.024 56.287 -0.191 0.000 0.980 131 K CB 1.229 33.675 32.500 -0.090 0.000 1.177 131 K HN 0.423 nan 8.250 nan 0.000 0.570 132 T N -1.654 112.725 114.554 -0.292 0.000 2.924 132 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 132 T C -1.045 173.455 174.700 -0.333 0.000 1.045 132 T CA -0.820 61.160 62.100 -0.199 0.000 1.015 132 T CB 1.348 70.197 68.868 -0.033 0.000 1.103 132 T HN 0.092 nan 8.240 nan 0.000 0.496 133 W N -0.047 121.310 121.300 0.096 0.000 2.719 133 W HA 0.619 5.279 4.660 -0.000 0.000 0.352 133 W C -0.274 176.289 176.519 0.073 0.000 1.085 133 W CA -0.752 56.665 57.345 0.121 0.000 1.187 133 W CB 2.027 31.588 29.460 0.168 0.000 1.417 133 W HN 0.589 nan 8.180 nan 0.000 0.557 134 T N 2.060 116.807 114.554 0.322 0.000 2.815 134 T HA 0.615 4.965 4.350 -0.000 0.000 0.289 134 T C -0.328 174.451 174.700 0.130 0.000 1.000 134 T CA -0.465 61.742 62.100 0.177 0.000 0.958 134 T CB 0.717 69.665 68.868 0.133 0.000 0.944 134 T HN 0.494 nan 8.240 nan 0.000 0.442 135 A N 2.146 124.990 122.820 0.040 0.000 2.327 135 A HA 0.758 5.078 4.320 -0.000 0.000 0.283 135 A C 1.206 178.754 177.584 -0.060 0.000 1.127 135 A CA -0.430 51.560 52.037 -0.079 0.000 0.810 135 A CB 0.479 19.387 19.000 -0.154 0.000 1.066 135 A HN 0.962 nan 8.150 nan 0.000 0.492 136 A N 1.327 124.092 122.820 -0.091 0.000 2.220 136 A HA 0.428 4.747 4.320 -0.000 0.000 0.211 136 A C 0.362 177.935 177.584 -0.017 0.000 1.176 136 A CA 1.169 53.196 52.037 -0.017 0.000 0.834 136 A CB -0.231 18.796 19.000 0.044 0.000 0.868 136 A HN 0.927 nan 8.150 nan 0.000 0.488 137 D N -4.210 116.145 120.400 -0.075 0.000 2.759 137 D HA 0.308 4.947 4.640 -0.000 0.000 0.321 137 D C 0.402 176.632 176.300 -0.117 0.000 1.267 137 D CA -0.530 53.450 54.000 -0.033 0.000 0.933 137 D CB 0.080 40.933 40.800 0.088 0.000 1.431 137 D HN -0.150 nan 8.370 nan 0.000 0.504 138 M N 0.609 120.150 119.600 -0.099 0.000 2.159 138 M HA 0.113 4.593 4.480 -0.000 0.000 0.263 138 M C 1.788 177.924 176.300 -0.273 0.000 1.063 138 M CA 2.380 57.584 55.300 -0.161 0.000 1.110 138 M CB -0.638 31.884 32.600 -0.130 0.000 1.374 138 M HN 0.583 nan 8.290 nan 0.000 0.411 139 A N -0.121 122.518 122.820 -0.303 0.000 1.940 139 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 139 A C 2.308 179.631 177.584 -0.435 0.000 1.176 139 A CA 1.982 53.753 52.037 -0.443 0.000 0.631 139 A CB -1.384 17.308 19.000 -0.514 0.000 0.814 139 A HN 0.659 nan 8.150 nan 0.000 0.446 140 A N -0.683 121.806 122.820 -0.552 0.000 2.119 140 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 140 A C 2.001 179.303 177.584 -0.470 0.000 1.153 140 A CA 0.961 52.525 52.037 -0.789 0.000 0.692 140 A CB -0.456 17.894 19.000 -1.083 0.000 0.799 140 A HN 0.477 nan 8.150 nan 0.000 0.458 141 L N -0.574 120.442 121.223 -0.346 0.000 2.156 141 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 141 L C 2.266 178.979 176.870 -0.262 0.000 1.095 141 L CA 0.857 55.549 54.840 -0.246 0.000 0.770 141 L CB -0.545 41.400 42.059 -0.190 0.000 0.914 141 L HN 0.390 nan 8.230 nan 0.000 0.439 142 I N -0.413 119.936 120.570 -0.368 0.000 2.163 142 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 142 I C 2.530 178.456 176.117 -0.318 0.000 1.085 142 I CA 1.613 62.694 61.300 -0.365 0.000 1.347 142 I CB -0.754 36.841 38.000 -0.674 0.000 1.044 142 I HN 0.214 nan 8.210 nan 0.000 0.408 143 T N 0.782 115.083 114.554 -0.421 0.000 2.684 143 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 143 T C 1.926 176.134 174.700 -0.820 0.000 1.036 143 T CA 1.769 63.461 62.100 -0.680 0.000 1.148 143 T CB -0.275 68.132 68.868 -0.769 0.000 0.863 143 T HN 0.345 nan 8.240 nan 0.000 0.436 144 K N 0.276 120.337 120.400 -0.566 0.000 2.063 144 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 144 K C 2.286 178.780 176.600 -0.176 0.000 1.048 144 K CA 1.459 57.528 56.287 -0.364 0.000 0.928 144 K CB -0.325 32.083 32.500 -0.152 0.000 0.713 144 K HN 0.512 nan 8.250 nan 0.000 0.442 145 H N 1.083 120.033 119.070 -0.200 0.000 2.293 145 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 145 H C 2.173 177.453 175.328 -0.080 0.000 1.082 145 H CA 2.236 58.218 56.048 -0.110 0.000 1.308 145 H CB 0.062 29.750 29.762 -0.123 0.000 1.375 145 H HN 0.221 nan 8.280 nan 0.000 0.495 146 K N -0.047 120.222 120.400 -0.218 0.000 2.044 146 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 146 K C 2.281 178.857 176.600 -0.040 0.000 1.049 146 K CA 1.844 58.031 56.287 -0.167 0.000 0.927 146 K CB -0.291 32.113 32.500 -0.160 0.000 0.713 146 K HN 0.269 nan 8.250 nan 0.000 0.443 147 W N 1.732 122.872 121.300 -0.267 0.000 2.358 147 W HA -0.099 4.560 4.660 -0.000 0.000 0.303 147 W C 1.973 178.433 176.519 -0.097 0.000 1.208 147 W CA 0.948 58.146 57.345 -0.244 0.000 1.274 147 W CB -0.859 28.258 29.460 -0.571 0.000 1.138 147 W HN 0.307 nan 8.180 nan 0.000 0.515 148 E N -0.317 119.952 120.200 0.116 0.000 2.085 148 E HA -0.274 4.075 4.350 -0.000 0.000 0.194 148 E C 2.007 178.605 176.600 -0.003 0.000 0.994 148 E CA 1.482 57.943 56.400 0.101 0.000 0.801 148 E CB -0.264 29.466 29.700 0.051 0.000 0.743 148 E HN 0.096 nan 8.360 nan 0.000 0.453 149 Q N 0.416 120.133 119.800 -0.138 0.000 2.050 149 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 149 Q C 1.813 177.796 176.000 -0.028 0.000 0.980 149 Q CA 1.848 57.577 55.803 -0.125 0.000 0.840 149 Q CB -0.300 28.310 28.738 -0.212 0.000 0.898 149 Q HN 0.269 nan 8.270 nan 0.000 0.424 150 A N -1.184 121.640 122.820 0.006 0.000 2.238 150 A HA 0.370 4.690 4.320 -0.000 0.000 0.208 150 A C 1.249 178.853 177.584 0.034 0.000 1.177 150 A CA 0.765 52.816 52.037 0.024 0.000 0.804 150 A CB -0.632 18.391 19.000 0.038 0.000 0.823 150 A HN 0.505 nan 8.150 nan 0.000 0.482 151 G N 0.041 108.877 108.800 0.059 0.000 2.246 151 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 151 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 151 G C 0.532 175.470 174.900 0.063 0.000 1.055 151 G CA 0.922 46.062 45.100 0.067 0.000 0.851 151 G HN 0.609 nan 8.290 nan 0.000 0.500 152 E N 0.150 120.395 120.200 0.076 0.000 2.072 152 E HA 0.185 4.535 4.350 -0.000 0.000 0.191 152 E C 2.744 179.408 176.600 0.106 0.000 0.985 152 E CA 2.105 58.501 56.400 -0.007 0.000 0.801 152 E CB -0.518 29.015 29.700 -0.279 0.000 0.750 152 E HN 0.963 nan 8.360 nan 0.000 0.452 153 A N 0.869 123.855 122.820 0.277 0.000 1.908 153 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 153 A C 2.216 179.820 177.584 0.032 0.000 1.181 153 A CA 1.856 53.966 52.037 0.122 0.000 0.627 153 A CB -0.715 18.240 19.000 -0.076 0.000 0.818 153 A HN 0.428 nan 8.150 nan 0.000 0.445 154 E N -0.679 119.547 120.200 0.044 0.000 2.051 154 E HA -0.234 4.115 4.350 -0.000 0.000 0.192 154 E C 2.335 178.954 176.600 0.030 0.000 0.991 154 E CA 1.184 57.599 56.400 0.025 0.000 0.799 154 E CB -0.140 29.575 29.700 0.025 0.000 0.748 154 E HN 0.599 nan 8.360 nan 0.000 0.449 155 R N 0.289 120.806 120.500 0.029 0.000 2.083 155 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 155 R C 2.562 178.895 176.300 0.056 0.000 1.137 155 R CA 1.466 57.581 56.100 0.025 0.000 0.951 155 R CB -0.332 29.962 30.300 -0.009 0.000 0.851 155 R HN 0.180 nan 8.270 nan 0.000 0.434 156 L N 1.248 122.504 121.223 0.056 0.000 2.017 156 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 156 L C 2.486 179.440 176.870 0.140 0.000 1.073 156 L CA 1.957 56.863 54.840 0.109 0.000 0.745 156 L CB -0.677 41.439 42.059 0.096 0.000 0.894 156 L HN 0.144 nan 8.230 nan 0.000 0.432 157 R N -0.349 120.187 120.500 0.059 0.000 2.091 157 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 157 R C 2.152 178.484 176.300 0.053 0.000 1.136 157 R CA 1.621 57.741 56.100 0.033 0.000 0.959 157 R CB -0.537 29.757 30.300 -0.010 0.000 0.856 157 R HN 0.498 nan 8.270 nan 0.000 0.437 158 A N 0.101 122.961 122.820 0.066 0.000 1.948 158 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 158 A C 2.034 179.683 177.584 0.108 0.000 1.177 158 A CA 1.573 53.652 52.037 0.070 0.000 0.636 158 A CB -0.851 18.189 19.000 0.067 0.000 0.815 158 A HN 0.722 nan 8.150 nan 0.000 0.449 159 Y N 0.038 120.358 120.300 0.033 0.000 2.243 159 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 159 Y C 1.861 177.809 175.900 0.080 0.000 1.124 159 Y CA 1.294 59.427 58.100 0.055 0.000 1.159 159 Y CB -0.268 38.218 38.460 0.042 0.000 1.008 159 Y HN 0.178 nan 8.280 nan 0.000 0.527 160 L N 0.351 121.547 121.223 -0.046 0.000 1.989 160 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 160 L C 2.140 178.934 176.870 -0.127 0.000 1.071 160 L CA 2.147 56.911 54.840 -0.128 0.000 0.749 160 L CB -0.535 41.540 42.059 0.026 0.000 0.890 160 L HN 0.312 nan 8.230 nan 0.000 0.431 161 E N -0.841 119.322 120.200 -0.062 0.000 2.435 161 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 161 E C 1.641 178.216 176.600 -0.041 0.000 1.029 161 E CA 0.519 56.893 56.400 -0.044 0.000 0.865 161 E CB 0.160 29.846 29.700 -0.023 0.000 0.833 161 E HN 0.559 nan 8.360 nan 0.000 0.510 162 G N 0.549 109.320 108.800 -0.048 0.000 2.495 162 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 162 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 162 G C 1.394 176.290 174.900 -0.006 0.000 1.875 162 G CA 0.305 45.397 45.100 -0.014 0.000 0.757 162 G HN 0.017 nan 8.290 nan 0.000 0.682 163 T N 0.599 115.172 114.554 0.031 0.000 2.624 163 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 163 T C 2.300 177.069 174.700 0.114 0.000 1.041 163 T CA 1.713 63.914 62.100 0.169 0.000 1.159 163 T CB -0.653 68.364 68.868 0.248 0.000 0.863 163 T HN 0.315 nan 8.240 nan 0.000 0.434 164 C N 0.640 119.767 119.300 -0.289 0.000 2.413 164 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 164 C C 2.812 177.836 174.990 0.057 0.000 1.224 164 C CA 0.817 59.741 59.018 -0.157 0.000 1.732 164 C CB -1.226 26.301 27.740 -0.355 0.000 2.050 164 C HN 0.411 nan 8.230 nan 0.000 0.463 165 V N 1.606 121.518 119.914 -0.004 0.000 2.231 165 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 165 V C 2.546 178.644 176.094 0.006 0.000 1.054 165 V CA 2.443 64.753 62.300 0.016 0.000 1.015 165 V CB -0.846 30.970 31.823 -0.012 0.000 0.638 165 V HN 0.545 nan 8.190 nan 0.000 0.444 166 E N -0.870 119.317 120.200 -0.023 0.000 2.049 166 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 166 E C 1.913 178.386 176.600 -0.213 0.000 1.007 166 E CA 1.979 58.305 56.400 -0.123 0.000 0.809 166 E CB -0.701 28.900 29.700 -0.165 0.000 0.749 166 E HN 0.794 nan 8.360 nan 0.000 0.450 167 W N 0.895 122.111 121.300 -0.139 0.000 2.363 167 W HA -0.109 4.551 4.660 -0.000 0.000 0.296 167 W C 2.316 178.589 176.519 -0.410 0.000 1.212 167 W CA 0.617 57.764 57.345 -0.330 0.000 1.260 167 W CB -0.604 28.727 29.460 -0.215 0.000 1.131 167 W HN 0.107 nan 8.180 nan 0.000 0.530 168 L N 1.822 123.102 121.223 0.095 0.000 1.989 168 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 168 L C 2.740 179.613 176.870 0.005 0.000 1.071 168 L CA 2.389 57.316 54.840 0.143 0.000 0.749 168 L CB -1.333 40.814 42.059 0.147 0.000 0.890 168 L HN 0.097 nan 8.230 nan 0.000 0.431 169 R N -0.199 120.265 120.500 -0.060 0.000 2.094 169 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 169 R C 2.398 178.616 176.300 -0.136 0.000 1.137 169 R CA 1.992 58.029 56.100 -0.104 0.000 0.943 169 R CB -0.962 29.277 30.300 -0.103 0.000 0.850 169 R HN 0.423 nan 8.270 nan 0.000 0.433 170 R N -0.312 120.062 120.500 -0.211 0.000 2.083 170 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 170 R C 2.124 178.394 176.300 -0.050 0.000 1.137 170 R CA 1.981 57.952 56.100 -0.215 0.000 0.951 170 R CB -0.492 29.548 30.300 -0.433 0.000 0.851 170 R HN 0.347 nan 8.270 nan 0.000 0.434 171 Y N 0.948 121.303 120.300 0.091 0.000 2.165 171 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 171 Y C 2.329 178.112 175.900 -0.196 0.000 1.155 171 Y CA 0.951 59.125 58.100 0.124 0.000 1.164 171 Y CB -0.679 37.870 38.460 0.149 0.000 0.978 171 Y HN 0.054 nan 8.280 nan 0.000 0.513 172 L N 0.000 121.176 121.223 -0.079 0.000 2.046 172 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 172 L C 2.574 179.298 176.870 -0.243 0.000 1.077 172 L CA 1.705 56.395 54.840 -0.249 0.000 0.747 172 L CB -0.492 41.391 42.059 -0.293 0.000 0.896 172 L HN 0.188 nan 8.230 nan 0.000 0.432 173 K N 0.669 120.975 120.400 -0.157 0.000 2.057 173 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 173 K C 1.485 178.015 176.600 -0.117 0.000 1.049 173 K CA 1.840 58.053 56.287 -0.124 0.000 0.931 173 K CB -0.065 32.382 32.500 -0.089 0.000 0.714 173 K HN 0.480 nan 8.250 nan 0.000 0.440 174 N N -1.190 117.462 118.700 -0.080 0.000 2.422 174 N HA -0.005 4.734 4.740 -0.000 0.000 0.181 174 N C 1.202 176.596 175.510 -0.193 0.000 1.080 174 N CA 0.389 53.442 53.050 0.004 0.000 0.893 174 N CB 0.537 39.179 38.487 0.259 0.000 0.973 174 N HN 0.246 nan 8.380 nan 0.000 0.456 175 G N 0.068 108.389 108.800 -0.798 0.000 3.228 175 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.245 175 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.245 175 G C 0.907 175.322 174.900 -0.808 0.000 1.051 175 G CA -0.318 43.808 45.100 -1.623 0.000 0.809 175 G HN 0.141 nan 8.290 nan 0.000 0.531 176 N N 1.551 119.958 118.700 -0.487 0.000 2.106 176 N HA -0.416 4.324 4.740 -0.000 0.000 0.168 176 N C 2.384 177.785 175.510 -0.181 0.000 0.802 176 N CA 2.670 55.557 53.050 -0.272 0.000 0.873 176 N CB -0.327 38.056 38.487 -0.173 0.000 0.986 176 N HN 0.258 nan 8.380 nan 0.000 1.000 177 A N -0.612 122.128 122.820 -0.133 0.000 1.958 177 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 177 A C 2.318 179.875 177.584 -0.045 0.000 1.178 177 A CA 2.830 54.829 52.037 -0.063 0.000 0.642 177 A CB -0.991 17.985 19.000 -0.039 0.000 0.816 177 A HN 0.703 nan 8.150 nan 0.000 0.453 178 T N -0.982 113.517 114.554 -0.092 0.000 2.976 178 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 178 T C 1.697 176.394 174.700 -0.005 0.000 1.051 178 T CA 0.905 62.978 62.100 -0.045 0.000 1.141 178 T CB -0.207 68.659 68.868 -0.004 0.000 0.881 178 T HN 0.155 nan 8.240 nan 0.000 0.461 179 L N 1.221 122.394 121.223 -0.084 0.000 2.005 179 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 179 L C 1.950 178.913 176.870 0.155 0.000 1.072 179 L CA 1.573 56.427 54.840 0.024 0.000 0.744 179 L CB -0.869 41.086 42.059 -0.173 0.000 0.895 179 L HN 0.277 nan 8.230 nan 0.000 0.433 180 L N -0.258 121.002 121.223 0.061 0.000 2.627 180 L HA 0.089 4.428 4.340 -0.000 0.000 0.232 180 L C 1.023 177.978 176.870 0.142 0.000 1.150 180 L CA -0.304 54.597 54.840 0.102 0.000 0.917 180 L CB -0.716 41.370 42.059 0.044 0.000 1.104 180 L HN 0.271 nan 8.230 nan 0.000 0.445 181 R N -0.460 120.157 120.500 0.195 0.000 2.679 181 R HA 0.337 4.677 4.340 -0.000 0.000 0.269 181 R C -0.397 176.124 176.300 0.369 0.000 1.076 181 R CA -0.086 56.140 56.100 0.210 0.000 1.160 181 R CB 0.727 31.106 30.300 0.131 0.000 1.054 181 R HN -0.179 nan 8.270 nan 0.000 0.507 182 T N 1.040 115.774 114.554 0.300 0.000 2.928 182 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 182 T C -1.772 173.120 174.700 0.321 0.000 1.000 182 T CA -0.791 61.511 62.100 0.336 0.000 0.989 182 T CB 1.101 70.090 68.868 0.202 0.000 1.005 182 T HN 0.637 nan 8.240 nan 0.000 0.442 183 D N 2.863 123.508 120.400 0.409 0.000 2.440 183 D HA 0.350 4.990 4.640 -0.000 0.000 0.239 183 D C -0.164 176.299 176.300 0.271 0.000 1.084 183 D CA -0.310 53.866 54.000 0.294 0.000 0.843 183 D CB 1.743 42.711 40.800 0.280 0.000 1.097 183 D HN 0.362 nan 8.370 nan 0.000 0.531 184 S N 3.103 118.925 115.700 0.203 0.000 2.572 184 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 184 S C -2.044 172.612 174.600 0.092 0.000 1.341 184 S CA -0.825 57.463 58.200 0.147 0.000 1.043 184 S CB 0.544 63.823 63.200 0.131 0.000 0.887 184 S HN 0.365 nan 8.310 nan 0.000 0.516 185 P HA 0.227 nan 4.420 nan 0.000 0.275 185 P C -1.053 176.322 177.300 0.126 0.000 1.228 185 P CA -0.449 62.731 63.100 0.133 0.000 0.786 185 P CB 0.534 32.214 31.700 -0.033 0.000 0.927 186 K N 1.646 122.155 120.400 0.182 0.000 2.253 186 K HA 0.591 4.911 4.320 -0.000 0.000 0.277 186 K C -0.060 176.662 176.600 0.203 0.000 1.053 186 K CA -0.488 55.895 56.287 0.161 0.000 0.892 186 K CB 1.217 33.807 32.500 0.150 0.000 1.102 186 K HN 0.501 nan 8.250 nan 0.000 0.469 187 A N 3.427 126.342 122.820 0.159 0.000 2.311 187 A HA 0.635 4.954 4.320 -0.000 0.000 0.334 187 A C -0.860 176.861 177.584 0.229 0.000 1.139 187 A CA -0.533 51.595 52.037 0.153 0.000 0.830 187 A CB 0.755 19.784 19.000 0.050 0.000 1.234 187 A HN 0.958 nan 8.150 nan 0.000 0.483 188 H N -1.704 117.483 119.070 0.195 0.000 2.987 188 H HA 0.614 5.170 4.556 -0.000 0.000 0.316 188 H C -2.339 173.187 175.328 0.330 0.000 1.380 188 H CA -0.724 55.444 56.048 0.201 0.000 1.160 188 H CB 0.632 30.480 29.762 0.143 0.000 1.865 188 H HN 0.539 nan 8.280 nan 0.000 0.521 189 V N 1.760 121.942 119.914 0.446 0.000 2.680 189 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 189 V C 0.187 176.669 176.094 0.645 0.000 1.052 189 V CA -0.246 62.360 62.300 0.511 0.000 0.908 189 V CB 1.742 33.890 31.823 0.542 0.000 1.001 189 V HN 1.050 nan 8.190 nan 0.000 0.431 190 T N -0.272 114.571 114.554 0.482 0.000 2.924 190 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 190 T C -0.799 173.711 174.700 -0.317 0.000 1.045 190 T CA -0.649 61.597 62.100 0.243 0.000 1.015 190 T CB 1.913 70.950 68.868 0.282 0.000 1.103 190 T HN 0.705 nan 8.240 nan 0.000 0.496 191 H N 1.303 119.855 119.070 -0.863 0.000 2.511 191 H HA 0.343 4.899 4.556 -0.000 0.000 0.328 191 H C -0.854 173.902 175.328 -0.952 0.000 1.044 191 H CA -0.516 54.875 56.048 -1.095 0.000 1.212 191 H CB 0.690 29.534 29.762 -1.529 0.000 1.428 191 H HN 0.656 nan 8.280 nan 0.000 0.483 192 H N 2.490 121.214 119.070 -0.577 0.000 2.637 192 H HA 0.182 4.738 4.556 -0.000 0.000 0.363 192 H C 0.123 175.186 175.328 -0.441 0.000 1.131 192 H CA -0.498 55.327 56.048 -0.371 0.000 1.183 192 H CB 2.351 31.958 29.762 -0.258 0.000 1.637 192 H HN 0.672 nan 8.280 nan 0.000 0.531 193 S N 1.472 117.070 115.700 -0.169 0.000 3.429 193 S HA 0.157 4.627 4.470 -0.000 0.000 0.237 193 S C -0.080 174.458 174.600 -0.103 0.000 1.037 193 S CA -0.440 57.653 58.200 -0.178 0.000 0.806 193 S CB 0.700 63.812 63.200 -0.146 0.000 0.882 193 S HN 0.442 nan 8.310 nan 0.000 0.556 194 R N 2.097 122.560 120.500 -0.062 0.000 2.022 194 R HA -0.045 4.294 4.340 -0.000 0.000 0.372 194 R C -3.057 173.214 176.300 -0.048 0.000 1.161 194 R CA 0.162 56.232 56.100 -0.049 0.000 0.928 194 R CB -2.089 28.178 30.300 -0.055 0.000 2.817 194 R HN 0.362 nan 8.270 nan 0.000 0.489 195 P HA -0.181 nan 4.420 nan 0.000 0.074 195 P C -0.351 176.931 177.300 -0.031 0.000 0.732 195 P CA 1.148 64.232 63.100 -0.027 0.000 1.027 195 P CB -0.006 31.685 31.700 -0.016 0.000 1.648 196 E N 0.765 120.939 120.200 -0.043 0.000 2.504 196 E HA 0.219 4.569 4.350 -0.000 0.000 0.235 196 E C 0.473 177.046 176.600 -0.044 0.000 0.827 196 E CA -0.714 55.660 56.400 -0.044 0.000 0.903 196 E CB 0.443 30.110 29.700 -0.054 0.000 1.622 196 E HN 0.064 nan 8.360 nan 0.000 0.392 197 D N -0.238 120.133 120.400 -0.047 0.000 2.388 197 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 197 D C -0.311 175.950 176.300 -0.066 0.000 1.133 197 D CA 0.008 53.981 54.000 -0.045 0.000 0.831 197 D CB 0.298 41.077 40.800 -0.035 0.000 0.962 197 D HN -0.049 nan 8.370 nan 0.000 0.502 198 K N 0.525 120.872 120.400 -0.088 0.000 2.435 198 K HA 0.564 4.884 4.320 -0.000 0.000 0.251 198 K C -0.334 176.160 176.600 -0.176 0.000 0.954 198 K CA -0.943 55.268 56.287 -0.127 0.000 0.820 198 K CB 3.126 35.552 32.500 -0.124 0.000 1.292 198 K HN 0.019 nan 8.250 nan 0.000 0.436 199 V N -2.026 117.740 119.914 -0.247 0.000 3.074 199 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 199 V C -0.409 175.439 176.094 -0.409 0.000 1.117 199 V CA -0.721 61.350 62.300 -0.382 0.000 1.014 199 V CB 1.967 33.471 31.823 -0.531 0.000 1.057 199 V HN 0.674 nan 8.190 nan 0.000 0.438 200 T N 3.479 117.752 114.554 -0.468 0.000 2.791 200 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 200 T C -0.483 173.954 174.700 -0.438 0.000 0.999 200 T CA -0.143 61.733 62.100 -0.374 0.000 0.952 200 T CB 0.803 69.561 68.868 -0.184 0.000 0.938 200 T HN 0.617 nan 8.240 nan 0.000 0.444 201 L N 3.729 124.659 121.223 -0.488 0.000 2.265 201 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 201 L C 0.421 177.147 176.870 -0.239 0.000 1.033 201 L CA -0.700 53.878 54.840 -0.436 0.000 0.814 201 L CB 1.145 42.788 42.059 -0.693 0.000 1.203 201 L HN 0.399 nan 8.230 nan 0.000 0.423 202 R N 3.077 123.603 120.500 0.043 0.000 2.393 202 R HA 0.415 4.755 4.340 -0.000 0.000 0.315 202 R C -1.269 175.196 176.300 0.275 0.000 0.952 202 R CA -0.429 55.725 56.100 0.090 0.000 0.842 202 R CB 1.487 31.666 30.300 -0.202 0.000 1.163 202 R HN 0.656 nan 8.270 nan 0.000 0.450 203 c N 6.466 125.272 118.600 0.344 0.000 2.285 203 c HA 0.493 5.063 4.570 -0.000 0.000 0.335 203 c C -0.914 173.150 174.090 -0.044 0.000 1.267 203 c CA -0.564 55.844 56.329 0.133 0.000 1.762 203 c CB -0.520 41.893 42.510 -0.162 0.000 2.365 203 c HN 0.886 nan 8.230 nan 0.000 0.527 204 W N 4.298 125.542 121.300 -0.093 0.000 2.433 204 W HA 0.589 5.249 4.660 -0.001 0.000 0.315 204 W C -0.003 176.505 176.519 -0.017 0.000 1.087 204 W CA -0.376 56.917 57.345 -0.086 0.000 1.205 204 W CB 1.280 30.415 29.460 -0.542 0.000 1.288 204 W HN 0.862 nan 8.180 nan 0.000 0.504 205 A N 5.225 128.261 122.820 0.360 0.000 2.310 205 A HA 0.840 5.160 4.320 -0.000 0.000 0.304 205 A C -1.260 176.662 177.584 0.563 0.000 1.231 205 A CA -0.530 51.723 52.037 0.361 0.000 0.799 205 A CB 0.357 19.477 19.000 0.200 0.000 1.162 205 A HN 0.682 nan 8.150 nan 0.000 0.486 206 L N 1.167 122.661 121.223 0.451 0.000 2.333 206 L HA 0.787 5.126 4.340 -0.000 0.000 0.263 206 L C 1.127 178.132 176.870 0.224 0.000 1.014 206 L CA -0.563 54.468 54.840 0.318 0.000 0.820 206 L CB 1.837 44.058 42.059 0.271 0.000 1.352 206 L HN 1.119 nan 8.230 nan 0.000 0.421 207 G N 1.579 110.394 108.800 0.024 0.000 2.371 207 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.299 207 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.299 207 G C -0.524 174.428 174.900 0.086 0.000 1.014 207 G CA 0.601 45.701 45.100 0.000 0.000 1.097 207 G HN 0.525 nan 8.290 nan 0.000 0.512 208 F N -1.618 118.388 119.950 0.093 0.000 2.556 208 F HA 0.894 5.421 4.527 -0.000 0.000 0.327 208 F C -0.406 175.574 175.800 0.300 0.000 1.059 208 F CA -3.237 54.776 58.000 0.022 0.000 0.953 208 F CB 1.487 40.272 39.000 -0.358 0.000 1.227 208 F HN 0.245 nan 8.300 nan 0.000 0.478 209 Y N 2.390 122.978 120.300 0.480 0.000 2.436 209 Y HA 0.513 5.062 4.550 -0.000 0.000 0.327 209 Y C -3.059 173.156 175.900 0.524 0.000 1.138 209 Y CA -2.309 56.102 58.100 0.517 0.000 1.042 209 Y CB 2.279 40.932 38.460 0.322 0.000 1.302 209 Y HN 0.525 nan 8.280 nan 0.000 0.439 210 P HA 0.203 nan 4.420 nan 0.000 0.277 210 P C 0.098 177.452 177.300 0.091 0.000 1.276 210 P CA 0.555 63.276 63.100 -0.631 0.000 0.788 210 P CB 0.874 32.198 31.700 -0.627 0.000 1.114 211 A N -0.448 122.201 122.820 -0.285 0.000 1.940 211 A HA -0.152 4.167 4.320 -0.000 0.000 0.219 211 A C 1.095 178.677 177.584 -0.004 0.000 1.176 211 A CA 1.403 53.153 52.037 -0.478 0.000 0.631 211 A CB -1.460 16.830 19.000 -1.183 0.000 0.814 211 A HN 0.583 nan 8.150 nan 0.000 0.446 212 D N -0.119 120.232 120.400 -0.081 0.000 2.520 212 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 212 D C -0.392 175.897 176.300 -0.019 0.000 1.160 212 D CA 0.678 54.637 54.000 -0.069 0.000 0.877 212 D CB 0.022 40.746 40.800 -0.127 0.000 1.150 212 D HN 0.357 nan 8.370 nan 0.000 0.494 213 I N 1.679 122.223 120.570 -0.043 0.000 3.066 213 I HA 0.344 4.514 4.170 -0.000 0.000 0.307 213 I C -1.360 174.733 176.117 -0.041 0.000 1.366 213 I CA -0.399 60.851 61.300 -0.083 0.000 0.972 213 I CB 2.302 40.065 38.000 -0.395 0.000 1.307 213 I HN 0.221 nan 8.210 nan 0.000 0.470 214 T N 5.717 120.287 114.554 0.025 0.000 2.921 214 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 214 T C -1.136 173.661 174.700 0.161 0.000 1.013 214 T CA -0.422 61.736 62.100 0.097 0.000 0.990 214 T CB 1.433 70.355 68.868 0.091 0.000 1.023 214 T HN 0.324 nan 8.240 nan 0.000 0.447 215 L N 3.284 124.558 121.223 0.086 0.000 2.386 215 L HA 0.822 5.161 4.340 -0.000 0.000 0.271 215 L C 0.151 177.055 176.870 0.058 0.000 0.993 215 L CA -0.936 53.912 54.840 0.013 0.000 0.819 215 L CB 2.251 44.281 42.059 -0.049 0.000 1.294 215 L HN 0.773 nan 8.230 nan 0.000 0.414 216 T N -2.388 112.189 114.554 0.038 0.000 2.909 216 T HA 0.564 4.914 4.350 -0.000 0.000 0.299 216 T C -1.469 173.246 174.700 0.026 0.000 1.073 216 T CA -0.660 61.517 62.100 0.128 0.000 0.999 216 T CB 1.436 70.462 68.868 0.264 0.000 1.098 216 T HN 0.425 nan 8.240 nan 0.000 0.477 217 W N 1.211 122.615 121.300 0.173 0.000 2.520 217 W HA 0.602 5.262 4.660 -0.000 0.000 0.323 217 W C 0.243 176.894 176.519 0.219 0.000 1.062 217 W CA -0.531 56.915 57.345 0.168 0.000 1.215 217 W CB 1.928 31.472 29.460 0.141 0.000 1.340 217 W HN 0.652 nan 8.180 nan 0.000 0.516 218 Q N 2.237 122.352 119.800 0.525 0.000 2.387 218 Q HA 0.472 4.812 4.340 -0.000 0.000 0.273 218 Q C -1.224 174.971 176.000 0.325 0.000 1.089 218 Q CA -1.289 54.746 55.803 0.387 0.000 0.824 218 Q CB 2.603 31.569 28.738 0.381 0.000 1.367 218 Q HN 0.342 nan 8.270 nan 0.000 0.443 219 L N 3.018 124.350 121.223 0.182 0.000 2.709 219 L HA 0.327 4.667 4.340 -0.000 0.000 0.236 219 L C -1.183 175.695 176.870 0.012 0.000 1.266 219 L CA 0.246 55.078 54.840 -0.014 0.000 0.987 219 L CB -0.710 41.325 42.059 -0.040 0.000 1.306 219 L HN 0.751 nan 8.230 nan 0.000 0.467 220 N N 2.785 121.512 118.700 0.045 0.000 2.663 220 N HA -0.169 4.571 4.740 -0.000 0.000 0.263 220 N C 0.928 176.472 175.510 0.056 0.000 1.109 220 N CA 0.468 53.543 53.050 0.042 0.000 0.701 220 N CB -0.998 37.490 38.487 0.002 0.000 0.879 220 N HN 0.966 nan 8.380 nan 0.000 0.550 221 G N 0.047 108.899 108.800 0.087 0.000 2.258 221 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.233 221 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.233 221 G C -0.120 174.827 174.900 0.078 0.000 1.006 221 G CA 0.447 45.589 45.100 0.069 0.000 0.620 221 G HN 0.642 nan 8.290 nan 0.000 0.511 222 E N 1.551 121.810 120.200 0.098 0.000 2.167 222 E HA 0.450 4.800 4.350 -0.000 0.000 0.284 222 E C -0.058 176.633 176.600 0.152 0.000 1.016 222 E CA -0.497 55.966 56.400 0.105 0.000 0.817 222 E CB 0.308 30.064 29.700 0.093 0.000 1.080 222 E HN 0.406 nan 8.360 nan 0.000 0.397 223 E N 5.257 125.536 120.200 0.132 0.000 2.029 223 E HA 0.054 4.404 4.350 -0.000 0.000 0.276 223 E C -0.265 176.430 176.600 0.160 0.000 1.163 223 E CA -0.097 56.400 56.400 0.162 0.000 0.909 223 E CB 0.494 30.265 29.700 0.118 0.000 1.046 223 E HN 0.563 nan 8.360 nan 0.000 0.406 224 L N 5.015 126.366 121.223 0.212 0.000 2.416 224 L HA 0.105 4.445 4.340 -0.000 0.000 0.243 224 L C 1.306 178.272 176.870 0.160 0.000 1.373 224 L CA -0.030 54.920 54.840 0.183 0.000 1.227 224 L CB -0.636 41.558 42.059 0.224 0.000 1.428 224 L HN 0.570 nan 8.230 nan 0.000 0.425 225 I N -0.223 120.420 120.570 0.121 0.000 2.439 225 I HA -0.214 3.955 4.170 -0.000 0.000 0.251 225 I C 2.519 178.680 176.117 0.073 0.000 1.139 225 I CA 0.958 62.316 61.300 0.097 0.000 1.438 225 I CB -0.109 37.933 38.000 0.070 0.000 1.085 225 I HN 0.649 nan 8.210 nan 0.000 0.427 226 Q N 1.024 120.862 119.800 0.063 0.000 2.137 226 Q HA -0.160 4.180 4.340 -0.000 0.000 0.198 226 Q C 0.997 177.021 176.000 0.040 0.000 0.960 226 Q CA 1.285 57.115 55.803 0.045 0.000 0.847 226 Q CB 0.245 29.006 28.738 0.038 0.000 0.915 226 Q HN 0.532 nan 8.270 nan 0.000 0.448 227 D N 0.030 120.459 120.400 0.047 0.000 2.328 227 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 227 D C 0.222 176.534 176.300 0.019 0.000 1.072 227 D CA 0.106 54.121 54.000 0.024 0.000 0.850 227 D CB 0.340 41.153 40.800 0.021 0.000 0.922 227 D HN 0.292 nan 8.370 nan 0.000 0.516 228 M N 1.443 121.079 119.600 0.061 0.000 2.318 228 M HA 0.203 4.683 4.480 -0.000 0.000 0.347 228 M C -0.732 175.621 176.300 0.088 0.000 1.175 228 M CA -0.440 54.917 55.300 0.095 0.000 1.075 228 M CB 2.023 34.737 32.600 0.191 0.000 1.614 228 M HN -0.353 nan 8.290 nan 0.000 0.456 229 E N 5.061 125.329 120.200 0.114 0.000 2.158 229 E HA 0.694 5.044 4.350 -0.000 0.000 0.271 229 E C -1.784 174.923 176.600 0.179 0.000 0.911 229 E CA -0.593 55.883 56.400 0.127 0.000 0.767 229 E CB 1.193 30.985 29.700 0.153 0.000 1.120 229 E HN 0.619 nan 8.360 nan 0.000 0.405 230 L N 1.968 123.186 121.223 -0.008 0.000 2.540 230 L HA 0.808 5.148 4.340 -0.000 0.000 0.256 230 L C -1.059 175.515 176.870 -0.493 0.000 1.001 230 L CA -1.299 53.415 54.840 -0.210 0.000 0.843 230 L CB 1.478 43.508 42.059 -0.049 0.000 1.436 230 L HN 0.360 nan 8.230 nan 0.000 0.410 231 V N -1.646 117.759 119.914 -0.848 0.000 2.834 231 V HA 0.580 4.700 4.120 -0.000 0.000 0.313 231 V C 0.137 176.013 176.094 -0.362 0.000 1.060 231 V CA -0.689 61.207 62.300 -0.672 0.000 0.989 231 V CB 1.456 32.699 31.823 -0.967 0.000 1.041 231 V HN 0.842 nan 8.190 nan 0.000 0.459 232 E N 1.224 121.285 120.200 -0.230 0.000 2.398 232 E HA 0.162 4.511 4.350 -0.000 0.000 0.263 232 E C 0.246 176.796 176.600 -0.083 0.000 1.046 232 E CA 0.107 56.434 56.400 -0.122 0.000 0.908 232 E CB 0.628 30.280 29.700 -0.080 0.000 0.963 232 E HN 0.838 nan 8.360 nan 0.000 0.431 233 T N 3.529 118.073 114.554 -0.017 0.000 2.934 233 T HA 0.115 4.465 4.350 -0.000 0.000 0.306 233 T C 0.578 175.335 174.700 0.094 0.000 1.042 233 T CA 0.274 62.417 62.100 0.073 0.000 1.145 233 T CB 0.172 69.092 68.868 0.086 0.000 0.982 233 T HN 0.364 nan 8.240 nan 0.000 0.544 234 R N 2.663 123.256 120.500 0.155 0.000 2.725 234 R HA 0.549 4.889 4.340 -0.000 0.000 0.277 234 R C -3.299 173.133 176.300 0.219 0.000 0.987 234 R CA -2.535 53.662 56.100 0.162 0.000 0.901 234 R CB 1.251 31.595 30.300 0.074 0.000 1.207 234 R HN 0.260 nan 8.270 nan 0.000 0.463 235 P HA 0.060 nan 4.420 nan 0.000 0.271 235 P C 0.062 177.273 177.300 -0.148 0.000 1.226 235 P CA -0.039 62.993 63.100 -0.114 0.000 0.765 235 P CB 1.441 33.107 31.700 -0.057 0.000 0.835 236 A N 3.448 126.112 122.820 -0.260 0.000 2.167 236 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 236 A C 1.714 179.222 177.584 -0.126 0.000 1.151 236 A CA 1.213 53.162 52.037 -0.146 0.000 0.735 236 A CB -1.151 17.757 19.000 -0.154 0.000 0.802 236 A HN 0.678 nan 8.150 nan 0.000 0.467 237 G N -0.015 108.684 108.800 -0.168 0.000 2.194 237 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 237 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 237 G C 0.211 175.036 174.900 -0.126 0.000 0.987 237 G CA 0.736 45.764 45.100 -0.120 0.000 0.635 237 G HN 0.866 nan 8.290 nan 0.000 0.520 238 D N -0.804 119.503 120.400 -0.155 0.000 2.538 238 D HA 0.475 5.115 4.640 -0.000 0.000 0.231 238 D C 1.603 177.811 176.300 -0.153 0.000 1.229 238 D CA 0.508 54.432 54.000 -0.126 0.000 0.828 238 D CB -0.140 40.602 40.800 -0.097 0.000 1.035 238 D HN 1.517 nan 8.370 nan 0.000 0.495 239 G N -0.005 108.663 108.800 -0.220 0.000 2.234 239 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.235 239 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.235 239 G C 0.581 175.308 174.900 -0.289 0.000 0.997 239 G CA 0.326 45.293 45.100 -0.221 0.000 0.623 239 G HN 0.780 nan 8.290 nan 0.000 0.514 240 T N -1.229 113.124 114.554 -0.336 0.000 2.884 240 T HA 0.803 5.153 4.350 -0.000 0.000 0.277 240 T C -0.106 174.155 174.700 -0.731 0.000 0.976 240 T CA -0.644 61.279 62.100 -0.295 0.000 0.956 240 T CB 2.110 70.889 68.868 -0.148 0.000 1.113 240 T HN 0.383 nan 8.240 nan 0.000 0.554 241 F N -0.504 119.172 119.950 -0.457 0.000 2.631 241 F HA 0.633 5.159 4.527 -0.001 0.000 0.328 241 F C 0.330 175.561 175.800 -0.947 0.000 1.067 241 F CA -1.025 56.586 58.000 -0.648 0.000 0.969 241 F CB 2.358 40.987 39.000 -0.618 0.000 1.332 241 F HN 0.553 nan 8.300 nan 0.000 0.490 242 Q N 0.774 120.422 119.800 -0.254 0.000 2.456 242 Q HA 0.643 4.983 4.340 -0.000 0.000 0.283 242 Q C -1.482 174.663 176.000 0.242 0.000 1.084 242 Q CA -1.289 54.525 55.803 0.019 0.000 0.801 242 Q CB 3.803 32.642 28.738 0.169 0.000 1.434 242 Q HN 0.509 nan 8.270 nan 0.000 0.419 243 K N 1.134 121.749 120.400 0.358 0.000 2.597 243 K HA 0.472 4.792 4.320 -0.000 0.000 0.282 243 K C -2.084 174.594 176.600 0.130 0.000 0.975 243 K CA -0.618 55.775 56.287 0.178 0.000 0.867 243 K CB 1.910 34.544 32.500 0.224 0.000 1.465 243 K HN 0.767 nan 8.250 nan 0.000 0.417 244 W N 0.905 122.122 121.300 -0.138 0.000 3.217 244 W HA 0.804 5.463 4.660 -0.001 0.000 0.323 244 W C -2.077 174.335 176.519 -0.178 0.000 1.216 244 W CA -1.003 56.139 57.345 -0.340 0.000 1.194 244 W CB 1.416 30.316 29.460 -0.934 0.000 1.397 244 W HN 0.690 nan 8.180 nan 0.000 0.537 245 A N 2.515 125.588 122.820 0.422 0.000 2.398 245 A HA 0.706 5.026 4.320 -0.000 0.000 0.301 245 A C -0.809 177.203 177.584 0.712 0.000 1.041 245 A CA -0.439 51.885 52.037 0.479 0.000 0.711 245 A CB 1.606 20.777 19.000 0.285 0.000 1.240 245 A HN 0.941 nan 8.150 nan 0.000 0.420 246 S N 0.971 116.999 115.700 0.547 0.000 2.542 246 S HA 0.851 5.321 4.470 -0.000 0.000 0.293 246 S C -1.029 173.501 174.600 -0.118 0.000 1.089 246 S CA -0.691 57.614 58.200 0.174 0.000 0.961 246 S CB 1.706 64.902 63.200 -0.007 0.000 1.062 246 S HN 1.641 nan 8.310 nan 0.000 0.483 247 V N 1.770 121.349 119.914 -0.557 0.000 2.962 247 V HA 0.650 4.770 4.120 -0.000 0.000 0.313 247 V C -1.165 174.612 176.094 -0.529 0.000 1.099 247 V CA -0.738 61.221 62.300 -0.568 0.000 0.971 247 V CB 2.366 33.640 31.823 -0.914 0.000 1.028 247 V HN 0.936 nan 8.190 nan 0.000 0.430 248 V N 5.868 125.551 119.914 -0.386 0.000 2.333 248 V HA 0.478 4.598 4.120 -0.000 0.000 0.274 248 V C -0.129 175.717 176.094 -0.414 0.000 1.028 248 V CA -0.186 61.907 62.300 -0.346 0.000 0.851 248 V CB 1.421 33.116 31.823 -0.213 0.000 1.000 248 V HN 0.760 nan 8.190 nan 0.000 0.456 249 V N 4.550 124.162 119.914 -0.504 0.000 2.715 249 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 249 V C -2.686 173.239 176.094 -0.282 0.000 1.054 249 V CA -2.973 59.004 62.300 -0.538 0.000 0.928 249 V CB 2.051 33.275 31.823 -0.998 0.000 1.007 249 V HN 0.619 nan 8.190 nan 0.000 0.437 250 P HA 0.151 nan 4.420 nan 0.000 0.261 250 P C -0.093 177.159 177.300 -0.080 0.000 1.203 250 P CA 0.006 63.050 63.100 -0.094 0.000 0.767 250 P CB 0.288 31.954 31.700 -0.056 0.000 0.785 251 L N 3.923 125.102 121.223 -0.074 0.000 2.653 251 L HA 0.057 4.397 4.340 -0.000 0.000 0.288 251 L C 1.569 178.434 176.870 -0.008 0.000 1.243 251 L CA 2.459 57.278 54.840 -0.034 0.000 0.906 251 L CB -0.730 41.312 42.059 -0.027 0.000 1.154 251 L HN 0.823 nan 8.230 nan 0.000 0.498 252 G N 2.732 111.551 108.800 0.032 0.000 2.299 252 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.237 252 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.237 252 G C 0.875 175.796 174.900 0.036 0.000 1.027 252 G CA 0.297 45.425 45.100 0.046 0.000 0.619 252 G HN 0.554 nan 8.290 nan 0.000 0.513 253 K N 1.119 121.500 120.400 -0.032 0.000 2.520 253 K HA 0.334 4.654 4.320 -0.000 0.000 0.205 253 K C 1.626 178.315 176.600 0.147 0.000 1.035 253 K CA 0.486 56.674 56.287 -0.166 0.000 1.188 253 K CB 0.391 32.704 32.500 -0.312 0.000 0.894 253 K HN 0.581 nan 8.250 nan 0.000 0.497 254 E N 0.999 121.330 120.200 0.218 0.000 2.021 254 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 254 E C 1.250 178.137 176.600 0.478 0.000 1.015 254 E CA 1.218 57.809 56.400 0.319 0.000 0.824 254 E CB -0.011 29.877 29.700 0.313 0.000 0.762 254 E HN 0.138 nan 8.360 nan 0.000 0.454 255 Q N -0.222 119.842 119.800 0.440 0.000 2.624 255 Q HA -0.138 4.202 4.340 -0.000 0.000 0.219 255 Q C 0.305 176.544 176.000 0.400 0.000 0.973 255 Q CA 0.809 56.845 55.803 0.389 0.000 0.983 255 Q CB -0.041 28.860 28.738 0.272 0.000 0.992 255 Q HN 0.473 nan 8.270 nan 0.000 0.574 256 Y N -2.269 118.106 120.300 0.125 0.000 2.500 256 Y HA 0.167 4.717 4.550 -0.000 0.000 0.246 256 Y C -0.164 175.611 175.900 -0.208 0.000 1.146 256 Y CA -0.886 57.163 58.100 -0.084 0.000 1.230 256 Y CB 0.414 38.734 38.460 -0.234 0.000 1.214 256 Y HN -0.009 nan 8.280 nan 0.000 0.526 257 Y N -0.200 120.288 120.300 0.314 0.000 2.341 257 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 257 Y C 0.367 176.519 175.900 0.421 0.000 1.014 257 Y CA -0.726 57.571 58.100 0.329 0.000 1.111 257 Y CB 1.704 40.287 38.460 0.205 0.000 1.194 257 Y HN -0.291 nan 8.280 nan 0.000 0.462 258 T N 2.854 117.708 114.554 0.500 0.000 2.861 258 T HA 0.283 4.632 4.350 -0.000 0.000 0.287 258 T C -1.249 173.345 174.700 -0.177 0.000 1.003 258 T CA -0.554 61.643 62.100 0.162 0.000 0.977 258 T CB 1.003 69.866 68.868 -0.008 0.000 0.996 258 T HN 0.768 nan 8.240 nan 0.000 0.448 259 c N 5.280 123.492 118.600 -0.646 0.000 2.319 259 c HA 0.552 5.121 4.570 -0.000 0.000 0.335 259 c C -0.424 173.147 174.090 -0.865 0.000 1.274 259 c CA -0.553 55.158 56.329 -1.030 0.000 1.806 259 c CB -0.722 40.958 42.510 -1.383 0.000 2.329 259 c HN 0.852 nan 8.230 nan 0.000 0.524 260 H N 4.678 123.531 119.070 -0.362 0.000 2.551 260 H HA 0.390 4.946 4.556 -0.000 0.000 0.321 260 H C -0.628 174.423 175.328 -0.460 0.000 1.028 260 H CA -0.191 55.622 56.048 -0.391 0.000 1.215 260 H CB 1.609 31.170 29.762 -0.334 0.000 1.414 260 H HN 0.519 nan 8.280 nan 0.000 0.480 261 V N 5.752 125.436 119.914 -0.383 0.000 2.311 261 V HA 0.131 4.250 4.120 -0.000 0.000 0.275 261 V C -0.601 175.283 176.094 -0.351 0.000 1.022 261 V CA -0.700 61.425 62.300 -0.292 0.000 0.830 261 V CB -0.202 31.509 31.823 -0.187 0.000 1.012 261 V HN 0.562 nan 8.190 nan 0.000 0.452 262 Y N 4.229 124.507 120.300 -0.036 0.000 2.385 262 Y HA 0.563 5.112 4.550 -0.000 0.000 0.341 262 Y C 0.357 176.241 175.900 -0.027 0.000 0.965 262 Y CA -0.252 57.830 58.100 -0.030 0.000 1.180 262 Y CB 0.618 39.051 38.460 -0.046 0.000 1.139 262 Y HN 0.634 nan 8.280 nan 0.000 0.502 263 H N 3.230 122.295 119.070 -0.009 0.000 2.851 263 H HA 0.120 4.676 4.556 -0.000 0.000 0.372 263 H C 0.306 175.623 175.328 -0.019 0.000 1.158 263 H CA -0.611 55.392 56.048 -0.074 0.000 1.159 263 H CB 2.239 31.899 29.762 -0.170 0.000 1.757 263 H HN 0.858 nan 8.280 nan 0.000 0.546 264 Q N 1.948 121.389 119.800 -0.598 0.000 2.364 264 Q HA -0.010 4.329 4.340 -0.000 0.000 0.209 264 Q C 1.099 177.041 176.000 -0.096 0.000 0.977 264 Q CA 1.396 57.016 55.803 -0.306 0.000 0.885 264 Q CB 0.037 28.589 28.738 -0.310 0.000 0.941 264 Q HN 0.698 nan 8.270 nan 0.000 0.464 265 G N 1.168 110.031 108.800 0.104 0.000 2.712 265 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 265 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 265 G C 0.451 175.439 174.900 0.147 0.000 1.142 265 G CA -0.334 44.888 45.100 0.202 0.000 0.789 265 G HN 0.167 nan 8.290 nan 0.000 0.535 266 L N 0.975 122.277 121.223 0.132 0.000 2.290 266 L HA 0.242 4.581 4.340 -0.000 0.000 0.284 266 L C -1.180 175.722 176.870 0.052 0.000 1.078 266 L CA -1.657 53.232 54.840 0.083 0.000 0.815 266 L CB 1.735 43.835 42.059 0.068 0.000 1.162 266 L HN -0.055 nan 8.230 nan 0.000 0.435 267 P HA -0.110 nan 4.420 nan 0.000 0.216 267 P C -0.151 177.166 177.300 0.027 0.000 1.150 267 P CA 1.166 64.285 63.100 0.032 0.000 0.837 267 P CB 0.333 32.050 31.700 0.029 0.000 0.786 268 E N -2.119 118.096 120.200 0.024 0.000 2.343 268 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 268 E C -2.746 173.856 176.600 0.004 0.000 0.910 268 E CA -2.701 53.711 56.400 0.020 0.000 0.757 268 E CB 0.948 30.657 29.700 0.016 0.000 1.218 268 E HN -0.235 nan 8.360 nan 0.000 0.435 269 P HA -0.037 nan 4.420 nan 0.000 0.266 269 P C -0.588 176.648 177.300 -0.106 0.000 1.180 269 P CA 0.394 63.431 63.100 -0.105 0.000 0.765 269 P CB 0.360 31.940 31.700 -0.199 0.000 0.806 270 L N 1.962 123.094 121.223 -0.152 0.000 2.379 270 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 270 L C 0.575 177.359 176.870 -0.144 0.000 1.084 270 L CA 0.053 54.825 54.840 -0.114 0.000 0.802 270 L CB 1.031 43.029 42.059 -0.101 0.000 1.175 270 L HN 0.313 nan 8.230 nan 0.000 0.448 271 T N 3.492 117.972 114.554 -0.123 0.000 2.949 271 T HA 0.652 5.001 4.350 -0.000 0.000 0.300 271 T C -0.841 173.762 174.700 -0.161 0.000 0.988 271 T CA -0.434 61.545 62.100 -0.201 0.000 0.993 271 T CB 1.201 70.028 68.868 -0.068 0.000 0.984 271 T HN 0.219 nan 8.240 nan 0.000 0.442 272 L N 1.802 122.893 121.223 -0.220 0.000 2.359 272 L HA 0.838 5.178 4.340 -0.000 0.000 0.256 272 L C -0.185 176.671 176.870 -0.024 0.000 1.026 272 L CA -1.134 53.652 54.840 -0.090 0.000 0.828 272 L CB 1.705 43.737 42.059 -0.044 0.000 1.406 272 L HN 0.361 nan 8.230 nan 0.000 0.413 273 R N -0.606 119.959 120.500 0.108 0.000 2.836 273 R HA 0.382 4.722 4.340 -0.000 0.000 0.269 273 R C -1.394 175.110 176.300 0.341 0.000 1.010 273 R CA -0.731 55.529 56.100 0.266 0.000 0.930 273 R CB 1.998 32.421 30.300 0.206 0.000 1.218 273 R HN 0.816 nan 8.270 nan 0.000 0.473 274 W N 1.833 123.267 121.300 0.223 0.000 2.226 274 W HA -0.027 4.633 4.660 -0.000 0.000 0.352 274 W C -0.286 176.291 176.519 0.098 0.000 1.277 274 W CA 0.800 58.244 57.345 0.165 0.000 1.305 274 W CB 0.853 30.404 29.460 0.151 0.000 1.193 274 W HN 0.529 nan 8.180 nan 0.000 0.596 275 E N 0.000 119.654 120.200 -0.910 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 55.932 56.400 -0.781 0.000 0.976 275 E CB 0.000 29.488 29.700 -0.354 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440