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 2ohr_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VEDVATSQDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN 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 -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.829 175.800 0.048 0.000 0.967 -1 F CA 0.000 58.041 58.000 0.069 0.000 1.383 -1 F CB 0.000 39.050 39.000 0.084 0.000 1.145 0 V N -0.451 119.549 119.914 0.143 0.000 2.594 0 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 0 V C 2.249 178.398 176.094 0.093 0.000 1.069 0 V CA 2.297 64.650 62.300 0.089 0.000 1.082 0 V CB -0.587 31.261 31.823 0.042 0.000 0.680 0 V HN 0.471 nan 8.190 nan 0.000 0.469 1 E N 1.288 121.557 120.200 0.115 0.000 2.204 1 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 1 E C 1.936 178.640 176.600 0.173 0.000 0.990 1 E CA 1.923 58.407 56.400 0.140 0.000 0.821 1 E CB -0.575 29.203 29.700 0.129 0.000 0.750 1 E HN 0.687 nan 8.360 nan 0.000 0.477 2 M N 0.821 120.526 119.600 0.176 0.000 2.501 2 M HA 0.129 4.609 4.480 -0.000 0.000 0.261 2 M C 0.614 176.970 176.300 0.094 0.000 1.129 2 M CA -0.046 55.349 55.300 0.159 0.000 1.126 2 M CB 0.652 33.363 32.600 0.185 0.000 1.359 2 M HN -0.211 nan 8.290 nan 0.000 0.471 3 V N 2.843 122.803 119.914 0.077 0.000 2.694 3 V HA -0.129 3.990 4.120 -0.000 0.000 0.306 3 V C 0.619 176.706 176.094 -0.010 0.000 1.054 3 V CA 1.046 63.360 62.300 0.025 0.000 1.161 3 V CB 0.236 32.065 31.823 0.010 0.000 0.916 3 V HN 0.608 nan 8.190 nan 0.000 0.490 4 D N 2.956 123.341 120.400 -0.025 0.000 2.981 4 D HA -0.181 4.459 4.640 -0.000 0.000 0.223 4 D C 0.931 177.188 176.300 -0.071 0.000 1.151 4 D CA 1.108 55.081 54.000 -0.047 0.000 0.827 4 D CB -0.879 39.887 40.800 -0.056 0.000 1.101 4 D HN 0.877 nan 8.370 nan 0.000 0.426 5 N N 0.057 118.730 118.700 -0.045 0.000 2.398 5 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 5 N C 0.366 175.855 175.510 -0.034 0.000 1.122 5 N CA 0.182 53.203 53.050 -0.049 0.000 0.866 5 N CB -0.042 38.469 38.487 0.040 0.000 0.970 5 N HN 0.396 nan 8.380 nan 0.000 0.462 6 L N 0.108 121.303 121.223 -0.047 0.000 2.334 6 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 6 L C 0.319 177.101 176.870 -0.147 0.000 1.013 6 L CA -0.913 53.881 54.840 -0.076 0.000 0.816 6 L CB 1.611 43.673 42.059 0.006 0.000 1.278 6 L HN -0.100 nan 8.230 nan 0.000 0.431 7 R N 0.739 120.978 120.500 -0.435 0.000 2.888 7 R HA 0.891 5.231 4.340 -0.000 0.000 0.264 7 R C -0.513 175.285 176.300 -0.837 0.000 1.045 7 R CA -0.827 54.942 56.100 -0.552 0.000 0.962 7 R CB 2.159 32.146 30.300 -0.522 0.000 1.210 7 R HN 0.849 nan 8.270 nan 0.000 0.479 8 G N 0.282 108.793 108.800 -0.481 0.000 2.430 8 G HA2 0.350 4.310 3.960 -0.000 0.000 0.300 8 G HA3 0.350 4.310 3.960 -0.000 0.000 0.300 8 G C -1.658 173.172 174.900 -0.117 0.000 1.330 8 G CA -0.546 44.386 45.100 -0.280 0.000 0.813 8 G HN 0.130 nan 8.290 nan 0.000 0.487 9 K N 0.301 120.666 120.400 -0.059 0.000 2.318 9 K HA 0.620 4.940 4.320 -0.000 0.000 0.249 9 K C 0.095 176.641 176.600 -0.090 0.000 0.942 9 K CA -0.691 55.564 56.287 -0.052 0.000 0.808 9 K CB 1.872 34.371 32.500 -0.002 0.000 1.189 9 K HN 0.636 nan 8.250 nan 0.000 0.428 10 S N 0.486 116.140 115.700 -0.075 0.000 2.673 10 S HA 0.096 4.565 4.470 -0.000 0.000 0.308 10 S C 1.189 175.764 174.600 -0.042 0.000 1.246 10 S CA 1.709 59.872 58.200 -0.062 0.000 1.077 10 S CB -0.661 62.519 63.200 -0.034 0.000 0.814 10 S HN 0.833 nan 8.310 nan 0.000 0.503 11 G N 4.185 112.962 108.800 -0.038 0.000 2.179 11 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 11 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 11 G C 0.446 175.355 174.900 0.015 0.000 0.977 11 G CA 0.676 45.772 45.100 -0.008 0.000 0.641 11 G HN 0.743 nan 8.290 nan 0.000 0.533 12 Q N 0.012 119.826 119.800 0.023 0.000 2.198 12 Q HA 0.473 4.813 4.340 -0.000 0.000 0.209 12 Q C 1.158 177.296 176.000 0.229 0.000 0.848 12 Q CA 0.304 56.188 55.803 0.136 0.000 0.974 12 Q CB 1.035 29.850 28.738 0.129 0.000 1.115 12 Q HN 1.646 nan 8.270 nan 0.000 0.494 13 G N 0.630 109.453 108.800 0.039 0.000 2.756 13 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.678 13 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.678 13 G C -1.247 173.550 174.900 -0.172 0.000 1.349 13 G CA -0.946 44.149 45.100 -0.009 0.000 0.847 13 G HN 0.188 nan 8.290 nan 0.000 0.548 14 Y N 0.196 120.469 120.300 -0.044 0.000 2.360 14 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 14 Y C 0.679 176.513 175.900 -0.110 0.000 1.039 14 Y CA -0.187 57.841 58.100 -0.120 0.000 1.109 14 Y CB 1.697 40.089 38.460 -0.113 0.000 1.201 14 Y HN 0.797 nan 8.280 nan 0.000 0.458 15 Y N 0.159 120.497 120.300 0.063 0.000 2.570 15 Y HA 0.838 5.387 4.550 -0.000 0.000 0.345 15 Y C -1.620 174.296 175.900 0.026 0.000 1.014 15 Y CA -1.853 56.244 58.100 -0.005 0.000 1.063 15 Y CB 0.883 39.366 38.460 0.038 0.000 1.272 15 Y HN 0.412 nan 8.280 nan 0.000 0.477 16 V N 1.615 121.660 119.914 0.218 0.000 2.769 16 V HA 0.391 4.511 4.120 -0.000 0.000 0.312 16 V C -0.734 175.471 176.094 0.185 0.000 1.061 16 V CA -0.877 61.508 62.300 0.142 0.000 0.931 16 V CB 1.793 33.631 31.823 0.025 0.000 1.010 16 V HN 0.982 nan 8.190 nan 0.000 0.433 17 E N 5.186 125.493 120.200 0.177 0.000 2.338 17 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 17 E C -0.864 175.773 176.600 0.060 0.000 1.029 17 E CA -0.251 56.233 56.400 0.140 0.000 0.872 17 E CB 0.901 30.707 29.700 0.176 0.000 1.015 17 E HN 0.665 nan 8.360 nan 0.000 0.417 18 M N 1.830 121.449 119.600 0.031 0.000 2.631 18 M HA 0.355 4.834 4.480 -0.000 0.000 0.288 18 M C -0.757 175.550 176.300 0.012 0.000 1.260 18 M CA -1.001 54.289 55.300 -0.015 0.000 0.842 18 M CB 2.435 34.989 32.600 -0.076 0.000 1.743 18 M HN 0.533 nan 8.290 nan 0.000 0.461 19 T N -0.691 113.867 114.554 0.007 0.000 2.861 19 T HA 0.833 5.182 4.350 -0.000 0.000 0.287 19 T C -0.936 173.789 174.700 0.041 0.000 1.003 19 T CA -0.730 61.385 62.100 0.025 0.000 0.977 19 T CB 1.596 70.475 68.868 0.019 0.000 0.996 19 T HN 0.446 nan 8.240 nan 0.000 0.448 20 V N 1.627 121.570 119.914 0.049 0.000 2.789 20 V HA 0.923 5.042 4.120 -0.000 0.000 0.311 20 V C 0.830 177.002 176.094 0.129 0.000 1.073 20 V CA 0.232 62.563 62.300 0.052 0.000 0.921 20 V CB 1.034 32.772 31.823 -0.143 0.000 1.009 20 V HN 1.688 nan 8.190 nan 0.000 0.426 21 G N 3.562 112.465 108.800 0.172 0.000 2.757 21 G HA2 0.015 3.974 3.960 -0.000 0.000 0.638 21 G HA3 0.015 3.974 3.960 -0.000 0.000 0.638 21 G C -0.491 174.488 174.900 0.132 0.000 1.344 21 G CA -0.281 44.947 45.100 0.212 0.000 0.855 21 G HN 1.148 nan 8.290 nan 0.000 0.537 22 S N 2.204 117.974 115.700 0.116 0.000 2.707 22 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 22 S C -2.354 172.283 174.600 0.062 0.000 1.132 22 S CA -0.692 57.554 58.200 0.077 0.000 1.046 22 S CB 2.713 65.955 63.200 0.070 0.000 1.004 22 S HN 0.804 nan 8.310 nan 0.000 0.483 23 P HA 0.282 nan 4.420 nan 0.000 0.272 23 P C -2.804 174.526 177.300 0.049 0.000 1.230 23 P CA -1.614 61.510 63.100 0.039 0.000 0.788 23 P CB -0.706 31.009 31.700 0.024 0.000 0.949 24 P HA 0.079 nan 4.420 nan 0.000 0.267 24 P C -0.599 176.728 177.300 0.046 0.000 1.205 24 P CA 0.437 63.566 63.100 0.049 0.000 0.765 24 P CB 0.407 32.126 31.700 0.032 0.000 0.828 25 Q N 1.527 121.367 119.800 0.066 0.000 2.340 25 Q HA 0.278 4.618 4.340 -0.000 0.000 0.259 25 Q C -0.115 175.909 176.000 0.040 0.000 0.964 25 Q CA -0.408 55.429 55.803 0.056 0.000 0.900 25 Q CB 0.938 29.741 28.738 0.107 0.000 1.228 25 Q HN 0.368 nan 8.270 nan 0.000 0.449 26 T N 4.091 118.657 114.554 0.020 0.000 2.794 26 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 26 T C -0.151 174.557 174.700 0.013 0.000 0.949 26 T CA -0.076 62.034 62.100 0.018 0.000 1.101 26 T CB 0.179 69.056 68.868 0.014 0.000 0.905 26 T HN 0.328 nan 8.240 nan 0.000 0.516 27 L N 3.343 124.580 121.223 0.022 0.000 2.393 27 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 27 L C -0.321 176.565 176.870 0.027 0.000 1.002 27 L CA -1.296 53.555 54.840 0.019 0.000 0.818 27 L CB 1.984 44.062 42.059 0.033 0.000 1.369 27 L HN 0.417 nan 8.230 nan 0.000 0.412 28 N N 2.559 121.252 118.700 -0.012 0.000 2.426 28 N HA 0.535 5.275 4.740 -0.000 0.000 0.275 28 N C -1.107 174.441 175.510 0.063 0.000 1.019 28 N CA -0.344 52.687 53.050 -0.032 0.000 0.941 28 N CB 1.922 40.165 38.487 -0.407 0.000 1.123 28 N HN 0.299 nan 8.380 nan 0.000 0.486 29 I N 2.702 123.346 120.570 0.122 0.000 2.439 29 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 29 I C 0.054 176.166 176.117 -0.008 0.000 1.021 29 I CA -0.941 60.410 61.300 0.086 0.000 1.091 29 I CB 1.291 39.347 38.000 0.092 0.000 1.242 29 I HN 0.312 nan 8.210 nan 0.000 0.439 30 L N 7.742 128.794 121.223 -0.284 0.000 2.578 30 L HA 0.048 4.388 4.340 -0.000 0.000 0.279 30 L C -0.207 176.498 176.870 -0.275 0.000 1.227 30 L CA 0.651 55.184 54.840 -0.511 0.000 0.900 30 L CB 0.523 41.827 42.059 -1.259 0.000 1.144 30 L HN 0.345 nan 8.230 nan 0.000 0.496 31 V N 5.204 125.009 119.914 -0.181 0.000 2.368 31 V HA 0.278 4.398 4.120 -0.000 0.000 0.266 31 V C -0.355 175.645 176.094 -0.157 0.000 1.045 31 V CA -0.348 61.852 62.300 -0.166 0.000 0.899 31 V CB 0.981 32.723 31.823 -0.135 0.000 1.006 31 V HN 0.782 nan 8.190 nan 0.000 0.470 32 D N 3.241 123.547 120.400 -0.157 0.000 2.440 32 D HA 0.226 4.865 4.640 -0.000 0.000 0.252 32 D C 1.087 177.349 176.300 -0.063 0.000 1.180 32 D CA -0.205 53.740 54.000 -0.091 0.000 0.894 32 D CB 1.855 42.618 40.800 -0.062 0.000 1.111 32 D HN 0.583 nan 8.370 nan 0.000 0.544 33 T N -0.212 114.309 114.554 -0.055 0.000 3.160 33 T HA 0.126 4.476 4.350 -0.000 0.000 0.257 33 T C 1.540 176.370 174.700 0.217 0.000 1.147 33 T CA 0.391 62.511 62.100 0.034 0.000 1.064 33 T CB 0.166 68.934 68.868 -0.167 0.000 0.949 33 T HN 0.288 nan 8.240 nan 0.000 0.526 34 G N 0.890 109.786 108.800 0.161 0.000 3.042 34 G HA2 0.419 4.379 3.960 -0.000 0.000 0.212 34 G HA3 0.419 4.379 3.960 -0.000 0.000 0.212 34 G C 0.333 175.366 174.900 0.222 0.000 1.166 34 G CA 0.135 45.377 45.100 0.236 0.000 0.767 34 G HN 0.780 nan 8.290 nan 0.000 0.546 35 S N -2.072 113.704 115.700 0.127 0.000 2.671 35 S HA 0.638 5.108 4.470 -0.000 0.000 0.277 35 S C -0.107 174.526 174.600 0.055 0.000 1.165 35 S CA -0.300 57.959 58.200 0.099 0.000 0.822 35 S CB 1.822 65.131 63.200 0.181 0.000 1.150 35 S HN -0.058 nan 8.310 nan 0.000 0.479 36 S N 0.175 115.916 115.700 0.069 0.000 2.900 36 S HA 0.362 4.832 4.470 -0.000 0.000 0.253 36 S C -0.271 174.410 174.600 0.135 0.000 1.029 36 S CA -0.559 57.682 58.200 0.068 0.000 1.096 36 S CB -0.269 62.951 63.200 0.033 0.000 1.067 36 S HN 0.641 nan 8.310 nan 0.000 0.610 37 N N 1.455 120.265 118.700 0.184 0.000 2.443 37 N HA 0.384 5.124 4.740 -0.000 0.000 0.295 37 N C -1.706 173.944 175.510 0.233 0.000 1.076 37 N CA -0.301 52.890 53.050 0.234 0.000 0.919 37 N CB 1.296 39.986 38.487 0.339 0.000 1.176 37 N HN 0.138 nan 8.380 nan 0.000 0.487 38 F N 2.305 122.284 119.950 0.049 0.000 2.361 38 F HA 0.547 5.074 4.527 -0.001 0.000 0.364 38 F C -0.744 175.007 175.800 -0.083 0.000 1.120 38 F CA -1.357 56.623 58.000 -0.033 0.000 1.102 38 F CB 0.104 39.101 39.000 -0.006 0.000 1.183 38 F HN 0.402 nan 8.300 nan 0.000 0.476 39 A N 6.460 129.050 122.820 -0.383 0.000 2.381 39 A HA 0.728 5.048 4.320 -0.000 0.000 0.299 39 A C -1.544 175.732 177.584 -0.515 0.000 1.049 39 A CA -0.406 51.254 52.037 -0.629 0.000 0.715 39 A CB 1.205 19.506 19.000 -1.166 0.000 1.222 39 A HN 1.145 nan 8.150 nan 0.000 0.428 40 V N 0.409 120.064 119.914 -0.431 0.000 2.656 40 V HA 0.910 5.030 4.120 -0.000 0.000 0.307 40 V C 0.477 176.601 176.094 0.051 0.000 1.051 40 V CA -0.220 61.979 62.300 -0.169 0.000 0.893 40 V CB 1.193 32.834 31.823 -0.303 0.000 0.999 40 V HN 1.602 nan 8.190 nan 0.000 0.426 41 G N 2.496 111.449 108.800 0.256 0.000 2.265 41 G HA2 0.462 4.421 3.960 -0.000 0.000 0.240 41 G HA3 0.462 4.421 3.960 -0.000 0.000 0.240 41 G C 0.572 175.602 174.900 0.216 0.000 1.270 41 G CA 0.219 45.482 45.100 0.270 0.000 0.901 41 G HN 1.971 nan 8.290 nan 0.000 0.507 42 A N 1.562 124.481 122.820 0.165 0.000 2.609 42 A HA 0.785 5.104 4.320 -0.000 0.000 0.286 42 A C 0.695 178.291 177.584 0.019 0.000 1.138 42 A CA 0.723 52.855 52.037 0.158 0.000 0.960 42 A CB 0.145 19.206 19.000 0.102 0.000 1.208 42 A HN 1.943 nan 8.150 nan 0.000 0.541 43 A N 0.288 122.991 122.820 -0.195 0.000 2.604 43 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 43 A C -3.143 173.956 177.584 -0.808 0.000 1.067 43 A CA -1.257 50.495 52.037 -0.476 0.000 0.683 43 A CB 0.886 19.775 19.000 -0.184 0.000 1.281 43 A HN -0.029 nan 8.150 nan 0.000 0.407 44 P HA 0.044 nan 4.420 nan 0.000 0.225 44 P C -0.249 176.882 177.300 -0.283 0.000 1.768 44 P CA 0.140 62.823 63.100 -0.695 0.000 0.943 44 P CB -0.728 30.714 31.700 -0.430 0.000 1.936 45 H N 3.982 122.869 119.070 -0.305 0.000 3.034 45 H HA 0.001 4.556 4.556 -0.000 0.000 0.324 45 H C -1.098 174.102 175.328 -0.215 0.000 1.015 45 H CA -0.853 55.056 56.048 -0.232 0.000 1.429 45 H CB 0.841 30.497 29.762 -0.177 0.000 1.429 45 H HN 0.125 nan 8.280 nan 0.000 0.585 46 P HA -0.149 nan 4.420 nan 0.000 0.222 46 P C 1.166 178.583 177.300 0.194 0.000 1.147 46 P CA 0.854 63.913 63.100 -0.069 0.000 0.790 46 P CB -0.017 31.604 31.700 -0.131 0.000 0.780 47 F N -0.402 119.678 119.950 0.217 0.000 2.661 47 F HA 0.103 4.630 4.527 -0.001 0.000 0.298 47 F C 1.547 177.232 175.800 -0.191 0.000 1.137 47 F CA -0.444 57.555 58.000 -0.002 0.000 1.454 47 F CB -1.127 37.867 39.000 -0.010 0.000 1.103 47 F HN -0.149 nan 8.300 nan 0.000 0.577 48 L N 0.092 121.299 121.223 -0.027 0.000 2.312 48 L HA 0.183 4.522 4.340 -0.000 0.000 0.281 48 L C 1.650 178.482 176.870 -0.063 0.000 1.070 48 L CA -0.377 54.378 54.840 -0.141 0.000 0.805 48 L CB 1.062 43.001 42.059 -0.200 0.000 1.174 48 L HN 0.113 nan 8.230 nan 0.000 0.434 49 H N 2.577 121.594 119.070 -0.088 0.000 2.470 49 H HA 0.167 4.723 4.556 -0.000 0.000 0.289 49 H C 0.201 175.508 175.328 -0.034 0.000 1.033 49 H CA 0.729 56.744 56.048 -0.055 0.000 1.331 49 H CB 0.628 30.339 29.762 -0.085 0.000 1.414 49 H HN 0.524 nan 8.280 nan 0.000 0.545 50 R N -0.584 119.976 120.500 0.100 0.000 2.710 50 R HA 0.329 4.669 4.340 -0.000 0.000 0.270 50 R C -1.716 174.629 176.300 0.076 0.000 1.021 50 R CA -0.793 55.307 56.100 0.000 0.000 0.889 50 R CB 2.332 32.617 30.300 -0.026 0.000 1.243 50 R HN 0.023 nan 8.270 nan 0.000 0.464 51 Y N -1.707 118.588 120.300 -0.009 0.000 2.609 51 Y HA 0.433 4.983 4.550 -0.001 0.000 0.336 51 Y C -1.455 174.489 175.900 0.073 0.000 1.129 51 Y CA -1.524 56.582 58.100 0.009 0.000 1.040 51 Y CB 0.521 38.969 38.460 -0.021 0.000 1.310 51 Y HN 0.517 nan 8.280 nan 0.000 0.460 52 Y N 2.922 123.268 120.300 0.076 0.000 2.465 52 Y HA 0.282 4.832 4.550 -0.000 0.000 0.331 52 Y C -0.342 175.572 175.900 0.024 0.000 1.102 52 Y CA -0.533 57.564 58.100 -0.006 0.000 1.358 52 Y CB 0.846 39.285 38.460 -0.035 0.000 1.213 52 Y HN 0.708 nan 8.280 nan 0.000 0.525 53 Q N 7.389 127.031 119.800 -0.264 0.000 2.560 53 Q HA 0.245 4.584 4.340 -0.000 0.000 0.238 53 Q C 0.909 176.535 176.000 -0.624 0.000 1.079 53 Q CA -0.418 55.177 55.803 -0.346 0.000 0.866 53 Q CB 0.931 29.561 28.738 -0.181 0.000 1.153 53 Q HN 0.828 nan 8.270 nan 0.000 0.530 54 R N 0.456 120.372 120.500 -0.973 0.000 2.091 54 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 54 R C 1.762 177.739 176.300 -0.539 0.000 1.136 54 R CA 1.142 56.557 56.100 -1.142 0.000 0.959 54 R CB 0.174 29.633 30.300 -1.402 0.000 0.856 54 R HN 0.437 nan 8.270 nan 0.000 0.437 55 Q N 0.468 120.067 119.800 -0.336 0.000 2.364 55 Q HA -0.021 4.319 4.340 -0.000 0.000 0.207 55 Q C 1.750 177.699 176.000 -0.085 0.000 0.970 55 Q CA 0.967 56.686 55.803 -0.139 0.000 0.888 55 Q CB 0.196 28.879 28.738 -0.092 0.000 0.951 55 Q HN 0.437 nan 8.270 nan 0.000 0.469 56 L N -0.263 120.892 121.223 -0.114 0.000 2.599 56 L HA 0.094 4.433 4.340 -0.000 0.000 0.230 56 L C 0.907 177.767 176.870 -0.017 0.000 1.141 56 L CA -0.003 54.802 54.840 -0.058 0.000 0.877 56 L CB 0.125 42.145 42.059 -0.065 0.000 1.009 56 L HN -0.095 nan 8.230 nan 0.000 0.447 57 S N -0.485 115.211 115.700 -0.006 0.000 2.433 57 S HA 0.172 4.641 4.470 -0.000 0.000 0.310 57 S C 1.236 175.901 174.600 0.107 0.000 1.097 57 S CA -0.472 57.774 58.200 0.076 0.000 1.103 57 S CB 1.351 64.643 63.200 0.153 0.000 0.992 57 S HN 0.308 nan 8.310 nan 0.000 0.469 58 S N 3.125 118.877 115.700 0.087 0.000 2.474 58 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 58 S C 1.444 176.101 174.600 0.096 0.000 0.997 58 S CA 1.228 59.475 58.200 0.079 0.000 0.949 58 S CB -0.766 62.467 63.200 0.054 0.000 0.766 58 S HN 0.871 nan 8.310 nan 0.000 0.517 59 T N -2.847 111.782 114.554 0.124 0.000 3.040 59 T HA 0.223 4.572 4.350 -0.000 0.000 0.250 59 T C 0.304 175.103 174.700 0.165 0.000 1.058 59 T CA -0.567 61.605 62.100 0.120 0.000 0.988 59 T CB -0.640 68.291 68.868 0.106 0.000 0.993 59 T HN 0.378 nan 8.240 nan 0.000 0.519 60 Y N 3.311 123.665 120.300 0.090 0.000 2.610 60 Y HA 0.340 4.890 4.550 -0.001 0.000 0.332 60 Y C 0.225 176.170 175.900 0.076 0.000 1.201 60 Y CA -0.881 57.283 58.100 0.108 0.000 1.465 60 Y CB 0.321 38.832 38.460 0.085 0.000 1.283 60 Y HN 0.072 nan 8.280 nan 0.000 0.563 61 R N 4.699 124.786 120.500 -0.688 0.000 2.476 61 R HA 0.170 4.510 4.340 -0.000 0.000 0.305 61 R C -1.441 174.340 176.300 -0.864 0.000 0.965 61 R CA -1.013 54.739 56.100 -0.580 0.000 0.867 61 R CB 1.171 31.326 30.300 -0.243 0.000 1.176 61 R HN 0.630 nan 8.270 nan 0.000 0.447 62 D N 3.340 123.376 120.400 -0.608 0.000 2.312 62 D HA 0.066 4.705 4.640 -0.000 0.000 0.252 62 D C 0.677 176.898 176.300 -0.132 0.000 1.150 62 D CA -0.090 53.724 54.000 -0.310 0.000 0.870 62 D CB 1.258 42.046 40.800 -0.021 0.000 1.153 62 D HN 0.491 nan 8.370 nan 0.000 0.457 63 L N 3.553 124.741 121.223 -0.059 0.000 2.591 63 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 63 L C 0.896 177.773 176.870 0.012 0.000 1.133 63 L CA -0.038 54.793 54.840 -0.016 0.000 0.880 63 L CB -0.157 41.910 42.059 0.013 0.000 1.033 63 L HN 0.464 nan 8.230 nan 0.000 0.450 64 R N 0.357 120.873 120.500 0.026 0.000 3.416 64 R HA -0.189 4.150 4.340 -0.000 0.000 0.263 64 R C -0.067 176.255 176.300 0.037 0.000 1.053 64 R CA 0.659 56.779 56.100 0.034 0.000 0.705 64 R CB -1.659 28.653 30.300 0.020 0.000 1.124 64 R HN 0.229 nan 8.270 nan 0.000 0.444 65 K N 0.027 120.458 120.400 0.051 0.000 2.535 65 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 65 K C -0.110 176.530 176.600 0.067 0.000 0.942 65 K CA -0.154 56.163 56.287 0.049 0.000 0.798 65 K CB 1.950 34.475 32.500 0.043 0.000 1.267 65 K HN 0.167 nan 8.250 nan 0.000 0.434 66 G N 1.244 110.078 108.800 0.056 0.000 2.477 66 G HA2 0.596 4.556 3.960 -0.000 0.000 0.304 66 G HA3 0.596 4.556 3.960 -0.000 0.000 0.304 66 G C -0.737 174.197 174.900 0.056 0.000 1.175 66 G CA -0.535 44.605 45.100 0.067 0.000 0.907 66 G HN 0.348 nan 8.290 nan 0.000 0.509 67 V N -1.274 118.674 119.914 0.057 0.000 2.925 67 V HA 0.652 4.771 4.120 -0.000 0.000 0.311 67 V C -1.475 174.564 176.094 -0.090 0.000 1.104 67 V CA -1.194 61.094 62.300 -0.020 0.000 0.954 67 V CB 1.657 33.465 31.823 -0.026 0.000 1.022 67 V HN 0.739 nan 8.190 nan 0.000 0.427 68 Y N 2.091 122.185 120.300 -0.343 0.000 2.331 68 Y HA 0.736 5.286 4.550 -0.001 0.000 0.326 68 Y C -1.018 174.521 175.900 -0.600 0.000 1.020 68 Y CA -0.722 57.123 58.100 -0.425 0.000 1.136 68 Y CB 2.098 40.408 38.460 -0.251 0.000 1.157 68 Y HN 0.529 nan 8.280 nan 0.000 0.444 69 V N 9.123 128.326 119.914 -1.186 0.000 2.304 69 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 69 V C -2.352 173.074 176.094 -1.113 0.000 1.018 69 V CA -1.691 59.921 62.300 -1.147 0.000 0.814 69 V CB 1.030 31.894 31.823 -1.599 0.000 1.021 69 V HN 0.601 nan 8.190 nan 0.000 0.440 70 P HA 0.460 nan 4.420 nan 0.000 0.286 70 P C -1.356 175.619 177.300 -0.542 0.000 1.261 70 P CA -0.299 62.508 63.100 -0.488 0.000 0.821 70 P CB 1.321 32.966 31.700 -0.092 0.000 1.013 71 Y N -1.038 119.233 120.300 -0.049 0.000 2.675 71 Y HA 0.239 4.789 4.550 -0.001 0.000 0.328 71 Y C 2.396 178.310 175.900 0.024 0.000 1.092 71 Y CA -0.336 57.772 58.100 0.013 0.000 1.190 71 Y CB 0.440 38.931 38.460 0.052 0.000 1.350 71 Y HN 0.309 nan 8.280 nan 0.000 0.525 72 T N -2.341 112.347 114.554 0.224 0.000 2.699 72 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 72 T C 1.062 175.829 174.700 0.111 0.000 1.036 72 T CA 2.142 64.318 62.100 0.127 0.000 1.147 72 T CB -0.135 68.791 68.868 0.096 0.000 0.862 72 T HN 0.665 nan 8.240 nan 0.000 0.446 73 Q N 0.149 120.027 119.800 0.130 0.000 2.477 73 Q HA 0.328 4.668 4.340 -0.000 0.000 0.252 73 Q C 1.602 177.680 176.000 0.130 0.000 0.869 73 Q CA 0.304 56.172 55.803 0.108 0.000 0.969 73 Q CB 0.726 29.515 28.738 0.085 0.000 1.144 73 Q HN 0.598 nan 8.270 nan 0.000 0.577 74 G N 1.528 110.442 108.800 0.191 0.000 2.543 74 G HA2 0.469 4.428 3.960 -0.000 0.000 0.267 74 G HA3 0.469 4.428 3.960 -0.000 0.000 0.267 74 G C -0.652 174.357 174.900 0.181 0.000 1.406 74 G CA -0.219 45.009 45.100 0.213 0.000 1.048 74 G HN 0.134 nan 8.290 nan 0.000 0.548 75 K N -2.034 118.460 120.400 0.158 0.000 2.772 75 K HA 0.385 4.705 4.320 -0.000 0.000 0.292 75 K C -1.510 175.037 176.600 -0.090 0.000 1.049 75 K CA -1.019 55.187 56.287 -0.135 0.000 0.846 75 K CB 0.858 33.064 32.500 -0.491 0.000 1.514 75 K HN 0.892 nan 8.250 nan 0.000 0.373 76 W N 0.736 121.765 121.300 -0.451 0.000 2.950 76 W HA 0.759 5.419 4.660 -0.001 0.000 0.340 76 W C -1.387 174.851 176.519 -0.467 0.000 1.139 76 W CA -0.562 56.483 57.345 -0.501 0.000 1.188 76 W CB 1.450 30.408 29.460 -0.836 0.000 1.426 76 W HN 0.985 nan 8.180 nan 0.000 0.531 77 E N 1.528 121.725 120.200 -0.005 0.000 2.408 77 E HA 0.808 5.158 4.350 -0.000 0.000 0.275 77 E C -0.797 175.932 176.600 0.216 0.000 0.935 77 E CA -0.837 55.549 56.400 -0.024 0.000 0.775 77 E CB 2.228 31.906 29.700 -0.036 0.000 1.277 77 E HN 0.831 nan 8.360 nan 0.000 0.455 78 G N 0.744 109.668 108.800 0.206 0.000 2.427 78 G HA2 0.355 4.315 3.960 -0.000 0.000 0.306 78 G HA3 0.355 4.315 3.960 -0.000 0.000 0.306 78 G C -1.728 173.277 174.900 0.176 0.000 1.280 78 G CA -0.672 44.555 45.100 0.212 0.000 0.837 78 G HN 0.561 nan 8.290 nan 0.000 0.482 79 E N -0.128 120.174 120.200 0.171 0.000 2.176 79 E HA 0.624 4.974 4.350 -0.000 0.000 0.267 79 E C -0.355 176.364 176.600 0.199 0.000 0.893 79 E CA -0.621 55.877 56.400 0.164 0.000 0.761 79 E CB 1.283 31.076 29.700 0.155 0.000 1.133 79 E HN 0.459 nan 8.360 nan 0.000 0.409 80 L N 3.590 124.917 121.223 0.173 0.000 2.380 80 L HA 0.674 5.013 4.340 -0.000 0.000 0.273 80 L C 0.804 177.778 176.870 0.174 0.000 1.138 80 L CA 0.084 55.025 54.840 0.169 0.000 0.832 80 L CB 0.942 43.075 42.059 0.123 0.000 1.124 80 L HN 0.716 nan 8.230 nan 0.000 0.454 81 G N 0.733 109.646 108.800 0.188 0.000 2.663 81 G HA2 0.639 4.599 3.960 -0.000 0.000 0.299 81 G HA3 0.639 4.599 3.960 -0.000 0.000 0.299 81 G C -1.189 173.765 174.900 0.091 0.000 1.372 81 G CA -0.255 44.892 45.100 0.077 0.000 0.781 81 G HN 0.538 nan 8.290 nan 0.000 0.491 82 T N -1.906 112.640 114.554 -0.013 0.000 2.907 82 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 82 T C -1.387 173.393 174.700 0.135 0.000 1.043 82 T CA -0.653 61.494 62.100 0.079 0.000 1.003 82 T CB 2.831 71.719 68.868 0.033 0.000 1.084 82 T HN 0.586 nan 8.240 nan 0.000 0.483 83 D N 0.045 120.565 120.400 0.200 0.000 2.665 83 D HA 0.365 5.004 4.640 -0.000 0.000 0.287 83 D C -0.953 175.451 176.300 0.174 0.000 1.266 83 D CA -0.686 53.453 54.000 0.232 0.000 0.830 83 D CB 1.886 42.913 40.800 0.378 0.000 1.356 83 D HN 0.658 nan 8.370 nan 0.000 0.437 84 L N 0.916 122.231 121.223 0.152 0.000 2.349 84 L HA 0.517 4.856 4.340 -0.000 0.000 0.275 84 L C -0.252 176.693 176.870 0.125 0.000 1.115 84 L CA -0.576 54.333 54.840 0.115 0.000 0.820 84 L CB 1.209 43.320 42.059 0.086 0.000 1.135 84 L HN 0.087 nan 8.230 nan 0.000 0.445 85 V N 2.054 122.041 119.914 0.122 0.000 2.709 85 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 85 V C -0.360 175.792 176.094 0.096 0.000 1.062 85 V CA -0.440 61.936 62.300 0.126 0.000 0.901 85 V CB 2.075 34.022 31.823 0.207 0.000 1.003 85 V HN 0.830 nan 8.190 nan 0.000 0.425 86 S N 3.811 119.541 115.700 0.050 0.000 2.632 86 S HA 0.753 5.222 4.470 -0.000 0.000 0.289 86 S C -0.800 173.797 174.600 -0.005 0.000 1.115 86 S CA -0.600 57.619 58.200 0.032 0.000 0.889 86 S CB 1.993 65.202 63.200 0.015 0.000 1.116 86 S HN 0.567 nan 8.310 nan 0.000 0.486 87 I N 2.578 123.146 120.570 -0.002 0.000 2.390 87 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 87 I C -2.047 174.052 176.117 -0.030 0.000 1.016 87 I CA -2.220 59.069 61.300 -0.018 0.000 1.151 87 I CB 1.664 39.661 38.000 -0.004 0.000 1.293 87 I HN 0.384 nan 8.210 nan 0.000 0.458 88 P HA -0.184 nan 4.420 nan 0.000 0.215 88 P C 0.597 177.688 177.300 -0.349 0.000 1.157 88 P CA 1.570 64.537 63.100 -0.221 0.000 0.874 88 P CB 0.063 31.600 31.700 -0.273 0.000 0.790 89 H N -1.261 117.831 119.070 0.036 0.000 2.533 89 H HA 0.486 5.042 4.556 -0.001 0.000 0.281 89 H C 0.982 176.344 175.328 0.057 0.000 1.238 89 H CA 0.039 56.114 56.048 0.046 0.000 1.024 89 H CB -0.113 29.674 29.762 0.041 0.000 1.604 89 H HN 0.124 nan 8.280 nan 0.000 0.531 90 G N 1.013 109.874 108.800 0.101 0.000 3.247 90 G HA2 0.333 4.292 3.960 -0.000 0.000 0.226 90 G HA3 0.333 4.292 3.960 -0.000 0.000 0.226 90 G C -2.523 172.436 174.900 0.099 0.000 1.220 90 G CA -1.192 43.974 45.100 0.110 0.000 0.875 90 G HN -0.034 nan 8.290 nan 0.000 0.606 91 P HA 0.127 nan 4.420 nan 0.000 0.272 91 P C -0.716 176.611 177.300 0.045 0.000 1.240 91 P CA -0.259 62.892 63.100 0.085 0.000 0.791 91 P CB 0.730 32.475 31.700 0.075 0.000 0.978 92 N N 0.657 119.380 118.700 0.039 0.000 3.245 92 N HA 0.265 5.005 4.740 -0.000 0.000 0.296 92 N C -0.586 174.931 175.510 0.012 0.000 1.254 92 N CA -0.302 52.760 53.050 0.020 0.000 1.190 92 N CB -0.903 37.596 38.487 0.020 0.000 1.460 92 N HN 0.244 nan 8.380 nan 0.000 0.538 93 V N -1.960 117.956 119.914 0.004 0.000 3.206 93 V HA 0.748 4.868 4.120 -0.000 0.000 0.305 93 V C -0.458 175.630 176.094 -0.010 0.000 1.257 93 V CA -0.757 61.536 62.300 -0.012 0.000 1.057 93 V CB 1.919 33.721 31.823 -0.035 0.000 1.075 93 V HN 0.086 nan 8.190 nan 0.000 0.443 94 T N 1.761 116.304 114.554 -0.020 0.000 3.011 94 T HA 0.705 5.055 4.350 -0.000 0.000 0.303 94 T C -0.623 174.061 174.700 -0.027 0.000 0.997 94 T CA -0.185 61.913 62.100 -0.004 0.000 1.007 94 T CB 1.307 70.179 68.868 0.008 0.000 1.017 94 T HN 1.649 nan 8.240 nan 0.000 0.443 95 V N 1.421 121.320 119.914 -0.025 0.000 2.960 95 V HA 0.750 4.870 4.120 -0.000 0.000 0.315 95 V C -0.246 175.845 176.094 -0.005 0.000 1.087 95 V CA -1.554 60.708 62.300 -0.064 0.000 0.982 95 V CB 1.944 33.655 31.823 -0.187 0.000 1.039 95 V HN 0.828 nan 8.190 nan 0.000 0.437 96 R N 2.087 122.579 120.500 -0.013 0.000 2.196 96 R HA 0.743 5.083 4.340 -0.000 0.000 0.340 96 R C -0.213 176.108 176.300 0.034 0.000 1.043 96 R CA 0.321 56.439 56.100 0.030 0.000 0.883 96 R CB 0.565 30.876 30.300 0.018 0.000 1.078 96 R HN 1.204 nan 8.270 nan 0.000 0.462 97 A N 4.198 127.088 122.820 0.116 0.000 2.354 97 A HA 0.426 4.745 4.320 -0.000 0.000 0.321 97 A C -0.821 176.890 177.584 0.213 0.000 1.125 97 A CA -1.056 51.081 52.037 0.168 0.000 0.799 97 A CB 1.076 20.275 19.000 0.332 0.000 1.293 97 A HN 0.783 nan 8.150 nan 0.000 0.452 98 N N 0.484 119.309 118.700 0.208 0.000 2.458 98 N HA 0.310 5.050 4.740 -0.000 0.000 0.258 98 N C -0.828 174.856 175.510 0.290 0.000 1.219 98 N CA 0.751 53.927 53.050 0.210 0.000 0.902 98 N CB 0.463 39.055 38.487 0.176 0.000 1.076 98 N HN 0.508 nan 8.380 nan 0.000 0.455 99 I N 0.736 121.422 120.570 0.193 0.000 2.534 99 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 99 I C -0.289 175.858 176.117 0.050 0.000 1.077 99 I CA -1.061 60.248 61.300 0.015 0.000 1.051 99 I CB 1.926 39.879 38.000 -0.079 0.000 1.234 99 I HN 0.341 nan 8.210 nan 0.000 0.425 100 A N 4.842 127.638 122.820 -0.041 0.000 2.269 100 A HA 0.763 5.083 4.320 -0.000 0.000 0.302 100 A C 0.258 177.820 177.584 -0.037 0.000 1.266 100 A CA -0.400 51.669 52.037 0.053 0.000 0.894 100 A CB 0.535 19.629 19.000 0.156 0.000 1.147 100 A HN 0.827 nan 8.150 nan 0.000 0.537 101 A N 4.001 126.883 122.820 0.104 0.000 2.316 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.311 101 A C 0.043 177.683 177.584 0.093 0.000 1.339 101 A CA -0.350 51.757 52.037 0.117 0.000 0.960 101 A CB -0.402 18.688 19.000 0.150 0.000 1.152 101 A HN 0.768 nan 8.150 nan 0.000 0.547 102 I N 3.554 124.147 120.570 0.039 0.000 2.436 102 I HA 0.060 4.229 4.170 -0.000 0.000 0.289 102 I C 1.516 177.699 176.117 0.110 0.000 1.083 102 I CA 0.303 61.645 61.300 0.071 0.000 1.372 102 I CB 0.987 38.976 38.000 -0.019 0.000 1.408 102 I HN 0.841 nan 8.210 nan 0.000 0.516 103 T N 1.026 115.646 114.554 0.110 0.000 2.990 103 T HA 0.201 4.550 4.350 -0.000 0.000 0.249 103 T C 0.388 175.134 174.700 0.076 0.000 1.039 103 T CA -0.173 61.970 62.100 0.073 0.000 1.036 103 T CB 0.415 69.319 68.868 0.060 0.000 0.994 103 T HN 0.616 nan 8.240 nan 0.000 0.489 104 E N 0.787 121.046 120.200 0.099 0.000 2.352 104 E HA 0.524 4.873 4.350 -0.000 0.000 0.280 104 E C -1.591 175.065 176.600 0.094 0.000 0.930 104 E CA -0.643 55.813 56.400 0.093 0.000 0.765 104 E CB 2.014 31.755 29.700 0.069 0.000 1.219 104 E HN 0.332 nan 8.360 nan 0.000 0.434 105 S N 2.957 118.726 115.700 0.115 0.000 2.570 105 S HA 0.592 5.061 4.470 -0.000 0.000 0.270 105 S C -1.583 173.087 174.600 0.117 0.000 1.149 105 S CA -0.971 57.281 58.200 0.085 0.000 0.837 105 S CB 1.949 65.164 63.200 0.024 0.000 1.124 105 S HN 0.400 nan 8.310 nan 0.000 0.465 106 D N 0.921 121.389 120.400 0.114 0.000 2.855 106 D HA 0.376 5.015 4.640 -0.000 0.000 0.241 106 D C -0.937 175.465 176.300 0.171 0.000 1.277 106 D CA -0.395 53.684 54.000 0.132 0.000 0.918 106 D CB 1.674 42.533 40.800 0.097 0.000 1.462 106 D HN 0.779 nan 8.370 nan 0.000 0.559 107 K N 1.223 121.726 120.400 0.172 0.000 3.096 107 K HA -0.242 4.077 4.320 -0.000 0.000 0.266 107 K C 0.088 176.792 176.600 0.172 0.000 1.043 107 K CA 0.332 56.716 56.287 0.163 0.000 0.758 107 K CB -1.114 31.465 32.500 0.131 0.000 1.260 107 K HN 0.435 nan 8.250 nan 0.000 0.481 108 F N 0.081 120.016 119.950 -0.024 0.000 2.536 108 F HA 0.295 4.822 4.527 -0.001 0.000 0.278 108 F C 0.507 176.239 175.800 -0.114 0.000 0.945 108 F CA -0.140 57.795 58.000 -0.108 0.000 1.244 108 F CB 0.380 39.248 39.000 -0.221 0.000 1.118 108 F HN -0.077 nan 8.300 nan 0.000 0.725 109 F N 2.155 122.040 119.950 -0.108 0.000 2.450 109 F HA 0.317 4.844 4.527 -0.000 0.000 0.339 109 F C 0.186 175.878 175.800 -0.181 0.000 1.146 109 F CA -0.559 57.234 58.000 -0.344 0.000 1.267 109 F CB 0.114 38.912 39.000 -0.337 0.000 1.178 109 F HN -0.240 nan 8.300 nan 0.000 0.585 110 I N 2.264 122.712 120.570 -0.204 0.000 2.339 110 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 110 I C -0.189 175.721 176.117 -0.345 0.000 0.994 110 I CA -0.908 60.259 61.300 -0.221 0.000 1.191 110 I CB 1.223 39.061 38.000 -0.271 0.000 1.343 110 I HN 0.428 nan 8.210 nan 0.000 0.458 111 N N 4.701 123.015 118.700 -0.644 0.000 2.438 111 N HA 0.236 4.976 4.740 -0.000 0.000 0.267 111 N C 0.779 175.991 175.510 -0.497 0.000 1.222 111 N CA 1.446 53.867 53.050 -1.050 0.000 0.930 111 N CB 0.734 38.327 38.487 -1.491 0.000 1.083 111 N HN 0.880 nan 8.380 nan 0.000 0.476 112 G N 1.446 110.033 108.800 -0.354 0.000 2.238 112 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 112 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 112 G C 0.222 175.039 174.900 -0.138 0.000 0.996 112 G CA 0.285 45.265 45.100 -0.200 0.000 0.632 112 G HN 0.968 nan 8.290 nan 0.000 0.503 113 S N -0.516 115.048 115.700 -0.226 0.000 2.645 113 S HA 0.534 5.004 4.470 -0.000 0.000 0.266 113 S C 0.656 175.134 174.600 -0.204 0.000 1.258 113 S CA 0.389 58.433 58.200 -0.260 0.000 0.990 113 S CB 1.610 64.458 63.200 -0.587 0.000 0.967 113 S HN 0.426 nan 8.310 nan 0.000 0.556 114 N N 0.459 119.006 118.700 -0.255 0.000 2.282 114 N HA 0.159 4.898 4.740 -0.000 0.000 0.240 114 N C -0.656 174.509 175.510 -0.575 0.000 1.182 114 N CA -0.525 52.285 53.050 -0.400 0.000 0.874 114 N CB 0.353 38.647 38.487 -0.322 0.000 1.126 114 N HN 0.823 nan 8.380 nan 0.000 0.516 115 W N 0.112 121.158 121.300 -0.422 0.000 2.706 115 W HA 0.521 5.181 4.660 -0.000 0.000 0.346 115 W C -0.691 175.743 176.519 -0.143 0.000 1.071 115 W CA -0.626 56.501 57.345 -0.364 0.000 1.206 115 W CB 0.741 30.057 29.460 -0.241 0.000 1.413 115 W HN -0.132 nan 8.180 nan 0.000 0.542 116 E N 1.109 121.484 120.200 0.291 0.000 2.676 116 E HA 0.333 4.683 4.350 -0.000 0.000 0.225 116 E C 0.491 177.336 176.600 0.408 0.000 0.944 116 E CA 0.011 56.498 56.400 0.145 0.000 1.156 116 E CB 1.545 31.258 29.700 0.021 0.000 1.117 116 E HN 0.648 nan 8.360 nan 0.000 0.523 117 G N 0.099 109.218 108.800 0.532 0.000 2.663 117 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 117 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 117 G C -1.754 173.262 174.900 0.194 0.000 1.372 117 G CA -0.701 44.622 45.100 0.371 0.000 0.781 117 G HN 0.054 nan 8.290 nan 0.000 0.491 118 I N -0.328 120.284 120.570 0.069 0.000 2.582 118 I HA 0.649 4.818 4.170 -0.000 0.000 0.292 118 I C -1.571 174.600 176.117 0.091 0.000 1.066 118 I CA -1.198 60.081 61.300 -0.035 0.000 1.053 118 I CB 2.083 40.092 38.000 0.015 0.000 1.241 118 I HN 0.422 nan 8.210 nan 0.000 0.421 119 L N 7.939 129.166 121.223 0.008 0.000 2.313 119 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 119 L C -0.014 176.823 176.870 -0.056 0.000 1.028 119 L CA -0.088 54.739 54.840 -0.021 0.000 0.871 119 L CB 0.878 42.797 42.059 -0.233 0.000 1.242 119 L HN 0.622 nan 8.230 nan 0.000 0.434 120 G N 4.946 113.767 108.800 0.035 0.000 2.351 120 G HA2 0.404 4.364 3.960 -0.000 0.000 0.287 120 G HA3 0.404 4.364 3.960 -0.000 0.000 0.287 120 G C 0.378 175.278 174.900 -0.000 0.000 1.159 120 G CA -0.357 44.764 45.100 0.034 0.000 0.929 120 G HN 0.719 nan 8.290 nan 0.000 0.435 121 L N 1.901 123.087 121.223 -0.062 0.000 2.693 121 L HA 0.282 4.622 4.340 -0.000 0.000 0.235 121 L C 1.828 178.674 176.870 -0.040 0.000 1.127 121 L CA -0.116 54.645 54.840 -0.131 0.000 0.914 121 L CB 0.138 41.937 42.059 -0.434 0.000 1.193 121 L HN 0.600 nan 8.230 nan 0.000 0.502 122 A N -0.759 122.028 122.820 -0.055 0.000 2.275 122 A HA 0.409 4.729 4.320 -0.000 0.000 0.282 122 A C -0.745 176.632 177.584 -0.344 0.000 1.275 122 A CA -0.075 51.762 52.037 -0.334 0.000 0.842 122 A CB 0.054 18.938 19.000 -0.193 0.000 1.280 122 A HN 0.084 nan 8.150 nan 0.000 0.508 123 Y N -1.807 118.401 120.300 -0.152 0.000 2.374 123 Y HA 0.438 4.988 4.550 -0.000 0.000 0.322 123 Y C 1.693 177.587 175.900 -0.010 0.000 1.275 123 Y CA 0.240 58.309 58.100 -0.052 0.000 1.307 123 Y CB 0.866 39.296 38.460 -0.051 0.000 1.282 123 Y HN 0.686 nan 8.280 nan 0.000 0.509 124 A N 0.702 123.647 122.820 0.209 0.000 1.948 124 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 124 A C 1.998 179.644 177.584 0.103 0.000 1.177 124 A CA 2.191 54.306 52.037 0.130 0.000 0.636 124 A CB -0.841 18.229 19.000 0.117 0.000 0.815 124 A HN 0.917 nan 8.150 nan 0.000 0.449 125 E N 0.572 120.844 120.200 0.120 0.000 2.187 125 E HA -0.204 4.145 4.350 -0.000 0.000 0.199 125 E C 1.430 178.086 176.600 0.094 0.000 1.004 125 E CA 1.827 58.289 56.400 0.103 0.000 0.813 125 E CB -0.466 29.313 29.700 0.132 0.000 0.736 125 E HN 0.829 nan 8.360 nan 0.000 0.468 126 I N -2.757 117.845 120.570 0.053 0.000 3.941 126 I HA 0.494 4.664 4.170 -0.000 0.000 0.335 126 I C 0.488 176.602 176.117 -0.004 0.000 1.402 126 I CA -0.468 60.819 61.300 -0.021 0.000 1.112 126 I CB 0.304 38.149 38.000 -0.259 0.000 1.043 126 I HN 0.039 nan 8.210 nan 0.000 0.395 127 A N 1.548 124.391 122.820 0.037 0.000 2.407 127 A HA 0.604 4.924 4.320 -0.000 0.000 0.248 127 A C 0.001 177.613 177.584 0.045 0.000 1.082 127 A CA -0.158 51.916 52.037 0.061 0.000 0.785 127 A CB 0.317 19.366 19.000 0.083 0.000 1.020 127 A HN 0.477 nan 8.150 nan 0.000 0.489 128 R N 1.784 122.313 120.500 0.047 0.000 2.604 128 R HA 0.477 4.817 4.340 -0.000 0.000 0.287 128 R C -1.842 174.479 176.300 0.035 0.000 0.970 128 R CA -1.847 54.254 56.100 0.002 0.000 0.946 128 R CB 1.067 31.312 30.300 -0.091 0.000 1.127 128 R HN 0.503 nan 8.270 nan 0.000 0.473 129 P HA -0.039 nan 4.420 nan 0.000 0.225 129 P C -0.877 176.426 177.300 0.005 0.000 1.156 129 P CA 0.994 64.089 63.100 -0.007 0.000 0.787 129 P CB 0.276 31.975 31.700 -0.001 0.000 0.802 130 D N -2.134 118.279 120.400 0.022 0.000 2.768 130 D HA 0.066 4.706 4.640 -0.000 0.000 0.327 130 D C -0.051 176.273 176.300 0.039 0.000 1.302 130 D CA -0.628 53.388 54.000 0.026 0.000 0.897 130 D CB -0.403 40.409 40.800 0.020 0.000 1.420 130 D HN -0.290 nan 8.370 nan 0.000 0.494 131 D N -0.807 119.616 120.400 0.040 0.000 2.363 131 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 131 D C 1.096 177.426 176.300 0.049 0.000 1.020 131 D CA 0.710 54.739 54.000 0.050 0.000 0.892 131 D CB -0.386 40.442 40.800 0.047 0.000 0.900 131 D HN 0.290 nan 8.370 nan 0.000 0.531 132 S N -0.605 115.121 115.700 0.042 0.000 2.558 132 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 132 S C 0.761 175.391 174.600 0.050 0.000 0.975 132 S CA -0.626 57.599 58.200 0.040 0.000 0.912 132 S CB -0.424 62.794 63.200 0.031 0.000 0.776 132 S HN 0.193 nan 8.310 nan 0.000 0.526 133 L N 3.147 124.407 121.223 0.061 0.000 2.282 133 L HA 0.407 4.747 4.340 -0.000 0.000 0.287 133 L C 0.093 177.016 176.870 0.089 0.000 1.075 133 L CA -0.272 54.614 54.840 0.077 0.000 0.839 133 L CB 0.466 42.579 42.059 0.090 0.000 1.219 133 L HN 0.267 nan 8.230 nan 0.000 0.434 134 E N 6.468 126.716 120.200 0.080 0.000 2.415 134 E HA 0.111 4.461 4.350 -0.000 0.000 0.260 134 E C -2.171 174.492 176.600 0.104 0.000 1.016 134 E CA -1.419 55.028 56.400 0.079 0.000 0.924 134 E CB 0.600 30.332 29.700 0.052 0.000 0.961 134 E HN 0.423 nan 8.360 nan 0.000 0.459 135 P HA -0.032 nan 4.420 nan 0.000 0.272 135 P C -0.043 177.344 177.300 0.145 0.000 1.230 135 P CA -0.218 62.971 63.100 0.148 0.000 0.788 135 P CB 0.384 32.160 31.700 0.127 0.000 0.949 136 F N 1.568 121.541 119.950 0.038 0.000 2.065 136 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 136 F C 1.998 177.775 175.800 -0.038 0.000 1.112 136 F CA 1.620 59.590 58.000 -0.050 0.000 1.212 136 F CB -0.794 38.083 39.000 -0.206 0.000 0.975 136 F HN 0.214 nan 8.300 nan 0.000 0.476 137 F N 1.249 121.148 119.950 -0.085 0.000 2.216 137 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 137 F C 2.028 177.723 175.800 -0.174 0.000 1.085 137 F CA 1.931 59.830 58.000 -0.168 0.000 1.326 137 F CB -0.564 38.426 39.000 -0.017 0.000 1.027 137 F HN -0.001 nan 8.300 nan 0.000 0.497 138 D N -0.679 119.765 120.400 0.072 0.000 2.123 138 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 138 D C 2.419 178.656 176.300 -0.105 0.000 0.992 138 D CA 1.702 55.725 54.000 0.039 0.000 0.833 138 D CB -0.480 40.367 40.800 0.078 0.000 0.954 138 D HN 0.164 nan 8.370 nan 0.000 0.455 139 S N 0.147 115.724 115.700 -0.205 0.000 2.368 139 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 139 S C 1.797 176.165 174.600 -0.387 0.000 1.029 139 S CA 0.301 58.343 58.200 -0.264 0.000 0.988 139 S CB -0.325 62.717 63.200 -0.264 0.000 0.838 139 S HN 0.160 nan 8.310 nan 0.000 0.462 140 L N 2.005 122.837 121.223 -0.652 0.000 2.012 140 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 140 L C 2.213 178.821 176.870 -0.436 0.000 1.073 140 L CA 1.696 56.136 54.840 -0.667 0.000 0.748 140 L CB -0.735 40.726 42.059 -0.996 0.000 0.891 140 L HN 0.142 nan 8.230 nan 0.000 0.431 141 V N -0.509 119.176 119.914 -0.380 0.000 2.358 141 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 141 V C 2.599 178.616 176.094 -0.129 0.000 1.047 141 V CA 1.985 64.170 62.300 -0.191 0.000 1.035 141 V CB -0.602 31.192 31.823 -0.048 0.000 0.658 141 V HN 0.501 nan 8.190 nan 0.000 0.452 142 K N -0.155 120.171 120.400 -0.123 0.000 2.097 142 K HA -0.188 4.131 4.320 -0.000 0.000 0.206 142 K C 2.080 178.608 176.600 -0.120 0.000 1.049 142 K CA 1.577 57.810 56.287 -0.089 0.000 0.933 142 K CB -0.048 32.411 32.500 -0.068 0.000 0.717 142 K HN 0.499 nan 8.250 nan 0.000 0.442 143 Q N -0.286 119.417 119.800 -0.162 0.000 2.392 143 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 143 Q C 0.175 176.045 176.000 -0.217 0.000 0.917 143 Q CA 0.657 56.361 55.803 -0.165 0.000 0.939 143 Q CB 1.101 29.748 28.738 -0.152 0.000 1.063 143 Q HN 0.393 nan 8.270 nan 0.000 0.516 144 T N -3.854 110.549 114.554 -0.251 0.000 2.742 144 T HA 0.247 4.597 4.350 -0.000 0.000 0.282 144 T C 0.227 174.714 174.700 -0.355 0.000 1.025 144 T CA -0.822 61.091 62.100 -0.312 0.000 1.020 144 T CB 1.019 69.769 68.868 -0.197 0.000 1.317 144 T HN 0.016 nan 8.240 nan 0.000 0.538 145 H N -0.554 118.500 119.070 -0.027 0.000 2.520 145 H HA 0.357 4.913 4.556 -0.001 0.000 0.284 145 H C 0.313 175.647 175.328 0.010 0.000 1.037 145 H CA -0.122 55.923 56.048 -0.004 0.000 1.168 145 H CB -0.130 29.636 29.762 0.006 0.000 1.497 145 H HN 0.276 nan 8.280 nan 0.000 0.547 146 V N 4.354 124.299 119.914 0.052 0.000 2.540 146 V HA -0.002 4.118 4.120 -0.000 0.000 0.297 146 V C -1.739 174.403 176.094 0.080 0.000 1.024 146 V CA -0.969 61.364 62.300 0.054 0.000 1.105 146 V CB 0.418 32.215 31.823 -0.044 0.000 0.938 146 V HN 0.129 nan 8.190 nan 0.000 0.482 147 P HA 0.042 nan 4.420 nan 0.000 0.267 147 P C -0.042 177.395 177.300 0.229 0.000 1.200 147 P CA -0.219 62.975 63.100 0.158 0.000 0.772 147 P CB 0.310 32.106 31.700 0.160 0.000 0.855 148 N N 2.792 121.634 118.700 0.236 0.000 3.178 148 N HA 0.186 4.926 4.740 -0.000 0.000 0.300 148 N C -0.818 174.886 175.510 0.324 0.000 1.242 148 N CA -0.022 53.247 53.050 0.365 0.000 1.192 148 N CB -1.245 37.398 38.487 0.259 0.000 1.463 148 N HN 0.330 nan 8.380 nan 0.000 0.539 149 L N -1.467 119.980 121.223 0.373 0.000 2.653 149 L HA 0.720 5.060 4.340 -0.000 0.000 0.257 149 L C -1.580 175.422 176.870 0.221 0.000 0.969 149 L CA -1.239 53.673 54.840 0.119 0.000 0.869 149 L CB 1.239 43.304 42.059 0.010 0.000 1.439 149 L HN -0.026 nan 8.230 nan 0.000 0.414 150 F N -0.092 119.792 119.950 -0.109 0.000 2.613 150 F HA 0.957 5.484 4.527 -0.000 0.000 0.314 150 F C -0.672 175.076 175.800 -0.087 0.000 1.075 150 F CA -0.559 57.392 58.000 -0.081 0.000 0.945 150 F CB 1.725 40.627 39.000 -0.163 0.000 1.310 150 F HN 0.698 nan 8.300 nan 0.000 0.467 151 S N 1.844 117.539 115.700 -0.008 0.000 2.548 151 S HA 0.851 5.321 4.470 -0.000 0.000 0.286 151 S C -1.456 173.194 174.600 0.085 0.000 1.098 151 S CA -0.854 57.250 58.200 -0.160 0.000 0.930 151 S CB 1.873 64.823 63.200 -0.418 0.000 1.070 151 S HN 0.830 nan 8.310 nan 0.000 0.480 152 L N 1.875 123.127 121.223 0.050 0.000 2.349 152 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 152 L C -0.322 176.659 176.870 0.185 0.000 0.996 152 L CA -0.397 54.518 54.840 0.125 0.000 0.825 152 L CB 1.953 44.076 42.059 0.107 0.000 1.243 152 L HN 0.744 nan 8.230 nan 0.000 0.412 153 Q N 4.845 124.764 119.800 0.199 0.000 2.431 153 Q HA 0.462 4.801 4.340 -0.000 0.000 0.249 153 Q C -1.384 174.574 176.000 -0.071 0.000 1.025 153 Q CA -0.559 55.316 55.803 0.121 0.000 0.835 153 Q CB 1.083 29.844 28.738 0.039 0.000 1.207 153 Q HN 0.611 nan 8.270 nan 0.000 0.490 154 L N 3.687 124.815 121.223 -0.158 0.000 2.265 154 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 154 L C 0.129 176.928 176.870 -0.118 0.000 1.058 154 L CA -0.643 53.967 54.840 -0.384 0.000 0.809 154 L CB 0.793 42.487 42.059 -0.607 0.000 1.179 154 L HN 0.773 nan 8.230 nan 0.000 0.429 155 c N 1.104 119.699 118.600 -0.008 0.000 2.596 155 c HA 0.778 5.348 4.570 -0.000 0.000 0.072 155 c C 0.909 175.082 174.090 0.138 0.000 2.303 155 c CA 0.196 56.559 56.329 0.057 0.000 1.565 155 c CB 0.175 42.702 42.510 0.028 0.000 2.509 155 c HN 1.011 nan 8.230 nan 0.000 0.371 156 G N 0.457 109.323 108.800 0.111 0.000 3.439 156 G HA2 0.452 4.412 3.960 -0.000 0.000 0.684 156 G HA3 0.452 4.412 3.960 -0.000 0.000 0.684 156 G C -0.089 174.837 174.900 0.042 0.000 1.005 156 G CA -0.048 45.108 45.100 0.093 0.000 0.837 156 G HN 2.540 nan 8.290 nan 0.000 0.470 169 S N 0.223 115.905 115.700 -0.031 0.000 2.565 169 S HA 0.620 5.090 4.470 -0.000 0.000 0.276 169 S C 0.276 174.842 174.600 -0.057 0.000 1.326 169 S CA 0.290 58.465 58.200 -0.042 0.000 1.045 169 S CB 0.360 63.543 63.200 -0.028 0.000 0.918 169 S HN 1.943 nan 8.310 nan 0.000 0.505 170 V N 1.885 121.738 119.914 -0.103 0.000 2.960 170 V HA 1.068 5.188 4.120 -0.000 0.000 0.315 170 V C 0.327 176.393 176.094 -0.047 0.000 1.087 170 V CA -0.478 61.769 62.300 -0.088 0.000 0.982 170 V CB 1.368 33.061 31.823 -0.216 0.000 1.039 170 V HN 0.955 nan 8.190 nan 0.000 0.437 171 G N -0.673 108.180 108.800 0.088 0.000 2.672 171 G HA2 0.936 4.895 3.960 -0.000 0.000 0.292 171 G HA3 0.936 4.895 3.960 -0.000 0.000 0.292 171 G C -0.486 174.512 174.900 0.164 0.000 1.375 171 G CA -0.323 44.830 45.100 0.087 0.000 0.890 171 G HN 1.693 nan 8.290 nan 0.000 0.476 172 G N -1.246 107.590 108.800 0.060 0.000 2.342 172 G HA2 0.578 4.538 3.960 -0.000 0.000 0.297 172 G HA3 0.578 4.538 3.960 -0.000 0.000 0.297 172 G C -1.389 173.492 174.900 -0.031 0.000 1.313 172 G CA -0.200 44.886 45.100 -0.024 0.000 0.830 172 G HN 1.132 nan 8.290 nan 0.000 0.506 173 S N -0.158 115.521 115.700 -0.035 0.000 2.557 173 S HA 0.624 5.094 4.470 -0.000 0.000 0.291 173 S C -0.473 174.146 174.600 0.032 0.000 1.116 173 S CA -0.492 57.710 58.200 0.003 0.000 0.992 173 S CB 1.639 64.843 63.200 0.007 0.000 1.028 173 S HN 0.736 nan 8.310 nan 0.000 0.484 174 M N 4.970 124.595 119.600 0.042 0.000 2.047 174 M HA 0.467 4.947 4.480 -0.000 0.000 0.342 174 M C -1.618 174.740 176.300 0.096 0.000 1.058 174 M CA -0.641 54.702 55.300 0.071 0.000 0.991 174 M CB 0.129 32.742 32.600 0.023 0.000 1.474 174 M HN 0.445 nan 8.290 nan 0.000 0.419 175 I N 7.014 127.648 120.570 0.107 0.000 2.297 175 I HA 0.291 4.460 4.170 -0.000 0.000 0.291 175 I C -0.225 175.918 176.117 0.042 0.000 1.033 175 I CA -0.341 60.967 61.300 0.014 0.000 1.253 175 I CB 0.359 38.302 38.000 -0.095 0.000 1.396 175 I HN 0.726 nan 8.210 nan 0.000 0.476 176 I N 5.237 125.867 120.570 0.099 0.000 2.315 176 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 176 I C 1.138 177.362 176.117 0.179 0.000 1.006 176 I CA 0.079 61.521 61.300 0.236 0.000 1.265 176 I CB 1.351 39.494 38.000 0.238 0.000 1.387 176 I HN 0.852 nan 8.210 nan 0.000 0.475 177 G N 3.936 112.882 108.800 0.243 0.000 2.175 177 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.244 177 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.244 177 G C 0.198 175.170 174.900 0.119 0.000 0.982 177 G CA -0.244 44.985 45.100 0.215 0.000 0.641 177 G HN 1.158 nan 8.290 nan 0.000 0.527 178 G N -1.242 107.485 108.800 -0.122 0.000 2.488 178 G HA2 0.622 4.582 3.960 -0.000 0.000 0.301 178 G HA3 0.622 4.582 3.960 -0.000 0.000 0.301 178 G C -1.491 173.217 174.900 -0.320 0.000 1.339 178 G CA -0.480 44.472 45.100 -0.246 0.000 0.803 178 G HN 0.731 nan 8.290 nan 0.000 0.482 179 I N 0.743 121.241 120.570 -0.120 0.000 2.509 179 I HA 0.356 4.525 4.170 -0.000 0.000 0.293 179 I C -1.319 174.948 176.117 0.249 0.000 1.020 179 I CA -0.690 60.675 61.300 0.108 0.000 1.088 179 I CB 2.285 40.399 38.000 0.190 0.000 1.267 179 I HN 0.338 nan 8.210 nan 0.000 0.430 180 D N 5.058 125.648 120.400 0.317 0.000 2.414 180 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 180 D C 1.218 177.593 176.300 0.125 0.000 1.070 180 D CA -0.266 53.879 54.000 0.241 0.000 0.839 180 D CB 0.849 41.709 40.800 0.100 0.000 1.079 180 D HN 0.588 nan 8.370 nan 0.000 0.521 181 H N 2.031 121.176 119.070 0.124 0.000 2.456 181 H HA -0.124 4.432 4.556 -0.001 0.000 0.296 181 H C 1.161 176.327 175.328 -0.271 0.000 1.079 181 H CA 1.428 57.419 56.048 -0.094 0.000 1.322 181 H CB -0.163 29.552 29.762 -0.080 0.000 1.388 181 H HN 0.297 nan 8.280 nan 0.000 0.538 182 S N 0.929 116.161 115.700 -0.780 0.000 2.515 182 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 182 S C 1.961 176.353 174.600 -0.347 0.000 0.987 182 S CA 0.345 58.215 58.200 -0.550 0.000 0.936 182 S CB -0.528 62.370 63.200 -0.503 0.000 0.766 182 S HN 0.421 nan 8.310 nan 0.000 0.528 183 L N 0.437 121.430 121.223 -0.384 0.000 2.592 183 L HA 0.346 4.686 4.340 -0.000 0.000 0.227 183 L C 0.295 177.000 176.870 -0.274 0.000 1.127 183 L CA -0.272 54.306 54.840 -0.436 0.000 0.884 183 L CB -0.346 41.205 42.059 -0.847 0.000 1.065 183 L HN 0.596 nan 8.230 nan 0.000 0.457 184 Y N -2.275 117.883 120.300 -0.238 0.000 2.625 184 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 184 Y C -0.417 175.492 175.900 0.015 0.000 1.123 184 Y CA -1.383 56.685 58.100 -0.054 0.000 1.046 184 Y CB 1.038 39.548 38.460 0.085 0.000 1.299 184 Y HN -0.085 nan 8.280 nan 0.000 0.464 185 T N -0.571 114.093 114.554 0.183 0.000 2.924 185 T HA 0.779 5.129 4.350 -0.000 0.000 0.291 185 T C 0.509 175.359 174.700 0.249 0.000 1.045 185 T CA -0.197 61.965 62.100 0.103 0.000 1.015 185 T CB 1.076 69.995 68.868 0.085 0.000 1.103 185 T HN 2.266 nan 8.240 nan 0.000 0.496 186 G N 1.275 110.178 108.800 0.171 0.000 2.552 186 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.265 186 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.265 186 G C 0.076 175.155 174.900 0.298 0.000 1.234 186 G CA 0.021 45.242 45.100 0.202 0.000 0.944 186 G HN 1.510 nan 8.290 nan 0.000 0.568 187 S N -1.143 114.719 115.700 0.270 0.000 2.608 187 S HA 0.693 5.163 4.470 -0.000 0.000 0.291 187 S C 0.193 174.844 174.600 0.086 0.000 1.146 187 S CA -0.599 57.715 58.200 0.190 0.000 1.043 187 S CB 0.973 64.231 63.200 0.097 0.000 1.037 187 S HN 0.773 nan 8.310 nan 0.000 0.520 188 L N 3.675 124.788 121.223 -0.184 0.000 2.281 188 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 188 L C -1.166 175.326 176.870 -0.630 0.000 1.074 188 L CA -0.416 54.155 54.840 -0.448 0.000 0.817 188 L CB 0.548 42.256 42.059 -0.585 0.000 1.168 188 L HN 0.721 nan 8.230 nan 0.000 0.434 189 W N 2.931 123.812 121.300 -0.698 0.000 2.666 189 W HA 0.453 5.112 4.660 -0.001 0.000 0.334 189 W C -0.782 175.101 176.519 -1.060 0.000 1.051 189 W CA -0.270 56.507 57.345 -0.946 0.000 1.224 189 W CB 1.238 29.794 29.460 -1.507 0.000 1.405 189 W HN 0.196 nan 8.180 nan 0.000 0.513 190 Y N 1.203 121.309 120.300 -0.323 0.000 2.393 190 Y HA 0.484 5.034 4.550 -0.001 0.000 0.341 190 Y C 0.494 176.582 175.900 0.314 0.000 0.988 190 Y CA -0.866 57.221 58.100 -0.020 0.000 1.078 190 Y CB 2.153 40.579 38.460 -0.058 0.000 1.203 190 Y HN 0.153 nan 8.280 nan 0.000 0.453 191 T N 5.184 120.086 114.554 0.580 0.000 2.859 191 T HA 0.499 4.849 4.350 -0.000 0.000 0.281 191 T C -2.805 172.081 174.700 0.311 0.000 1.005 191 T CA -2.608 59.782 62.100 0.484 0.000 1.025 191 T CB 0.901 70.000 68.868 0.384 0.000 0.977 191 T HN 0.241 nan 8.240 nan 0.000 0.458 192 P HA 0.264 nan 4.420 nan 0.000 0.271 192 P C -0.463 176.952 177.300 0.191 0.000 1.216 192 P CA -0.182 63.027 63.100 0.181 0.000 0.776 192 P CB 0.247 32.032 31.700 0.142 0.000 0.881 193 I N 3.526 124.210 120.570 0.190 0.000 2.436 193 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 193 I C 2.004 178.223 176.117 0.170 0.000 1.083 193 I CA 0.038 61.473 61.300 0.225 0.000 1.372 193 I CB 0.440 38.602 38.000 0.270 0.000 1.408 193 I HN 0.434 nan 8.210 nan 0.000 0.516 194 R N 5.674 126.289 120.500 0.193 0.000 2.092 194 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 194 R C 0.712 177.077 176.300 0.108 0.000 1.119 194 R CA 1.150 57.341 56.100 0.152 0.000 0.970 194 R CB 0.294 30.705 30.300 0.186 0.000 0.864 194 R HN 0.638 nan 8.270 nan 0.000 0.440 195 R N -0.232 120.359 120.500 0.152 0.000 2.629 195 R HA 0.105 4.445 4.340 -0.000 0.000 0.266 195 R C -1.719 174.641 176.300 0.100 0.000 1.051 195 R CA -0.503 55.630 56.100 0.055 0.000 0.895 195 R CB 1.525 31.782 30.300 -0.071 0.000 1.246 195 R HN 0.018 nan 8.270 nan 0.000 0.459 196 E N 4.613 124.712 120.200 -0.169 0.000 1.932 196 E HA 0.123 4.472 4.350 -0.000 0.000 0.259 196 E C -0.345 176.179 176.600 -0.127 0.000 1.099 196 E CA -0.116 55.908 56.400 -0.627 0.000 0.970 196 E CB 0.326 29.360 29.700 -1.111 0.000 1.143 196 E HN 0.494 nan 8.360 nan 0.000 0.441 197 W N 1.871 123.118 121.300 -0.089 0.000 4.502 197 W HA 0.181 4.841 4.660 -0.001 0.000 0.167 197 W C -0.286 176.196 176.519 -0.061 0.000 3.423 197 W CA -0.302 57.027 57.345 -0.027 0.000 1.274 197 W CB -0.668 28.762 29.460 -0.050 0.000 2.073 197 W HN 0.046 nan 8.180 nan 0.000 0.398 198 Y N 0.924 120.986 120.300 -0.397 0.000 2.258 198 Y HA 0.172 4.722 4.550 -0.001 0.000 0.345 198 Y C 0.144 175.981 175.900 -0.106 0.000 1.303 198 Y CA 0.005 57.905 58.100 -0.333 0.000 1.537 198 Y CB -0.165 37.971 38.460 -0.540 0.000 1.383 198 Y HN -0.128 nan 8.280 nan 0.000 0.606 199 Y N 0.752 121.259 120.300 0.346 0.000 2.532 199 Y HA 0.081 4.630 4.550 -0.001 0.000 0.337 199 Y C 0.512 176.580 175.900 0.281 0.000 1.274 199 Y CA -0.380 57.941 58.100 0.367 0.000 1.817 199 Y CB -0.688 38.014 38.460 0.404 0.000 1.769 199 Y HN 0.420 nan 8.280 nan 0.000 0.447 200 E N 2.375 122.797 120.200 0.371 0.000 2.316 200 E HA 0.401 4.750 4.350 -0.000 0.000 0.275 200 E C -0.612 176.163 176.600 0.292 0.000 1.029 200 E CA -0.432 56.164 56.400 0.327 0.000 0.871 200 E CB 0.734 30.729 29.700 0.492 0.000 1.022 200 E HN 0.406 nan 8.360 nan 0.000 0.418 201 V N 1.802 121.854 119.914 0.229 0.000 3.158 201 V HA 0.634 4.754 4.120 -0.000 0.000 0.311 201 V C -0.530 175.652 176.094 0.146 0.000 1.181 201 V CA -0.977 61.435 62.300 0.186 0.000 1.054 201 V CB 1.769 33.694 31.823 0.169 0.000 1.085 201 V HN 0.585 nan 8.190 nan 0.000 0.446 202 I N 1.969 122.605 120.570 0.110 0.000 2.418 202 I HA 0.487 4.656 4.170 -0.000 0.000 0.287 202 I C -0.787 175.354 176.117 0.040 0.000 1.008 202 I CA -0.431 60.927 61.300 0.096 0.000 1.104 202 I CB 1.838 39.901 38.000 0.104 0.000 1.264 202 I HN 0.520 nan 8.210 nan 0.000 0.438 203 I N 6.643 127.244 120.570 0.052 0.000 2.365 203 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 203 I C 1.082 177.264 176.117 0.108 0.000 1.004 203 I CA -0.221 61.080 61.300 0.002 0.000 1.311 203 I CB 1.698 39.676 38.000 -0.037 0.000 1.401 203 I HN 0.496 nan 8.210 nan 0.000 0.491 204 V N 2.796 122.741 119.914 0.052 0.000 3.645 204 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 204 V C 0.450 176.598 176.094 0.091 0.000 1.356 204 V CA 0.036 62.391 62.300 0.092 0.000 1.051 204 V CB 0.004 31.845 31.823 0.029 0.000 0.828 204 V HN 0.867 nan 8.190 nan 0.000 0.441 205 R N -0.372 120.124 120.500 -0.007 0.000 2.664 205 R HA 0.655 4.995 4.340 -0.000 0.000 0.260 205 R C -2.539 173.608 176.300 -0.256 0.000 1.062 205 R CA -0.352 55.673 56.100 -0.124 0.000 0.902 205 R CB 2.541 32.547 30.300 -0.491 0.000 1.258 205 R HN 0.045 nan 8.270 nan 0.000 0.465 206 V N 2.775 122.490 119.914 -0.331 0.000 2.577 206 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 206 V C -0.755 175.269 176.094 -0.117 0.000 1.042 206 V CA -0.719 61.392 62.300 -0.314 0.000 0.872 206 V CB 1.916 33.366 31.823 -0.622 0.000 0.998 206 V HN 0.787 nan 8.190 nan 0.000 0.423 207 E N 3.912 124.093 120.200 -0.031 0.000 2.277 207 E HA 0.710 5.060 4.350 -0.000 0.000 0.266 207 E C -1.363 175.239 176.600 0.003 0.000 0.901 207 E CA -0.781 55.618 56.400 -0.001 0.000 0.782 207 E CB 3.100 32.830 29.700 0.049 0.000 1.228 207 E HN 0.539 nan 8.360 nan 0.000 0.424 208 I N 1.997 122.577 120.570 0.016 0.000 2.439 208 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 208 I C -0.084 176.065 176.117 0.053 0.000 1.021 208 I CA -0.324 61.001 61.300 0.040 0.000 1.091 208 I CB 1.181 39.201 38.000 0.033 0.000 1.242 208 I HN 0.638 nan 8.210 nan 0.000 0.439 209 N N 4.740 123.485 118.700 0.075 0.000 2.710 209 N HA -0.247 4.492 4.740 -0.000 0.000 0.249 209 N C 0.973 176.512 175.510 0.048 0.000 1.059 209 N CA 0.652 53.744 53.050 0.069 0.000 0.720 209 N CB -0.422 38.107 38.487 0.071 0.000 0.983 209 N HN 1.172 nan 8.380 nan 0.000 0.544 210 G N -0.865 107.961 108.800 0.044 0.000 2.176 210 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 210 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 210 G C -0.135 174.779 174.900 0.024 0.000 0.979 210 G CA 0.463 45.587 45.100 0.040 0.000 0.641 210 G HN 0.500 nan 8.290 nan 0.000 0.530 211 Q N 0.532 120.343 119.800 0.018 0.000 2.322 211 Q HA 0.474 4.813 4.340 -0.000 0.000 0.265 211 Q C -0.606 175.390 176.000 -0.006 0.000 0.985 211 Q CA -0.817 54.989 55.803 0.004 0.000 0.849 211 Q CB 1.616 30.358 28.738 0.006 0.000 1.274 211 Q HN 0.251 nan 8.270 nan 0.000 0.449 212 D N 1.745 122.131 120.400 -0.022 0.000 2.488 212 D HA -0.075 4.565 4.640 -0.000 0.000 0.238 212 D C 0.307 176.606 176.300 -0.003 0.000 1.138 212 D CA 0.117 54.098 54.000 -0.032 0.000 0.873 212 D CB 1.051 41.821 40.800 -0.049 0.000 1.183 212 D HN 0.411 nan 8.370 nan 0.000 0.458 213 L N 3.479 124.715 121.223 0.022 0.000 2.395 213 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 213 L C 1.085 177.991 176.870 0.059 0.000 1.130 213 L CA 0.919 55.789 54.840 0.050 0.000 0.826 213 L CB -0.602 41.513 42.059 0.092 0.000 0.941 213 L HN 0.647 nan 8.230 nan 0.000 0.451 214 K N -0.147 120.286 120.400 0.055 0.000 3.125 214 K HA -0.203 4.117 4.320 -0.000 0.000 0.268 214 K C -0.318 176.280 176.600 -0.003 0.000 1.078 214 K CA 0.546 56.842 56.287 0.015 0.000 0.775 214 K CB -1.399 31.098 32.500 -0.006 0.000 1.253 214 K HN 0.332 nan 8.250 nan 0.000 0.486 215 M N 0.412 120.013 119.600 0.002 0.000 2.472 215 M HA 0.158 4.638 4.480 -0.000 0.000 0.331 215 M C 0.194 176.333 176.300 -0.268 0.000 1.170 215 M CA -0.916 54.297 55.300 -0.145 0.000 1.009 215 M CB 1.193 33.670 32.600 -0.204 0.000 1.672 215 M HN 0.004 nan 8.290 nan 0.000 0.453 216 D N 1.532 121.786 120.400 -0.242 0.000 2.581 216 D HA -0.055 4.584 4.640 -0.000 0.000 0.238 216 D C 1.106 177.139 176.300 -0.445 0.000 1.145 216 D CA -0.103 53.752 54.000 -0.243 0.000 0.866 216 D CB 0.835 41.532 40.800 -0.172 0.000 1.151 216 D HN 0.785 nan 8.370 nan 0.000 0.500 217 c N 3.511 121.900 118.600 -0.351 0.000 2.437 217 c HA 0.034 4.604 4.570 -0.000 0.000 0.283 217 c C 2.195 176.147 174.090 -0.230 0.000 1.424 217 c CA -0.095 56.006 56.329 -0.381 0.000 1.782 217 c CB -0.778 41.734 42.510 0.003 0.000 1.833 217 c HN 0.658 nan 8.230 nan 0.000 0.532 218 K N 0.915 121.227 120.400 -0.147 0.000 2.152 218 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 218 K C 2.219 178.796 176.600 -0.038 0.000 1.048 218 K CA 1.548 57.820 56.287 -0.026 0.000 0.933 218 K CB -0.088 32.413 32.500 0.002 0.000 0.721 218 K HN 0.553 nan 8.250 nan 0.000 0.447 219 E N -0.186 119.890 120.200 -0.206 0.000 2.153 219 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 219 E C 1.786 178.400 176.600 0.023 0.000 0.988 219 E CA 1.337 57.656 56.400 -0.135 0.000 0.811 219 E CB -0.245 29.314 29.700 -0.234 0.000 0.746 219 E HN 0.572 nan 8.360 nan 0.000 0.466 220 Y N 0.726 121.063 120.300 0.061 0.000 2.421 220 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 220 Y C 1.437 177.373 175.900 0.062 0.000 1.136 220 Y CA 0.342 58.471 58.100 0.048 0.000 1.255 220 Y CB 0.170 38.641 38.460 0.018 0.000 0.991 220 Y HN 0.026 nan 8.280 nan 0.000 0.552 221 N N -1.142 117.691 118.700 0.221 0.000 2.291 221 N HA -0.020 4.720 4.740 -0.000 0.000 0.244 221 N C -1.080 174.537 175.510 0.178 0.000 1.216 221 N CA -0.089 53.072 53.050 0.185 0.000 0.879 221 N CB 0.291 38.898 38.487 0.199 0.000 1.167 221 N HN 0.166 nan 8.380 nan 0.000 0.515 222 Y N 3.352 123.629 120.300 -0.037 0.000 2.452 222 Y HA 0.135 4.685 4.550 -0.000 0.000 0.348 222 Y C 0.721 176.490 175.900 -0.218 0.000 0.985 222 Y CA -1.141 56.816 58.100 -0.238 0.000 1.214 222 Y CB 0.456 38.792 38.460 -0.207 0.000 1.136 222 Y HN 0.021 nan 8.280 nan 0.000 0.523 223 D N 3.866 123.921 120.400 -0.575 0.000 2.369 223 D HA 0.087 4.727 4.640 -0.000 0.000 0.211 223 D C -0.346 175.968 176.300 0.023 0.000 1.077 223 D CA 0.105 53.818 54.000 -0.480 0.000 0.842 223 D CB 0.180 40.670 40.800 -0.517 0.000 0.947 223 D HN 0.603 nan 8.370 nan 0.000 0.509 224 K N -1.661 118.749 120.400 0.018 0.000 2.615 224 K HA 0.595 4.915 4.320 -0.000 0.000 0.291 224 K C -1.549 175.081 176.600 0.050 0.000 1.017 224 K CA -0.818 55.541 56.287 0.120 0.000 0.882 224 K CB 1.288 33.878 32.500 0.151 0.000 1.522 224 K HN -0.171 nan 8.250 nan 0.000 0.412 225 S N 0.869 116.619 115.700 0.084 0.000 2.521 225 S HA 0.691 5.161 4.470 -0.000 0.000 0.295 225 S C -0.601 174.033 174.600 0.057 0.000 1.098 225 S CA -0.862 57.369 58.200 0.051 0.000 0.999 225 S CB 0.804 64.050 63.200 0.077 0.000 1.034 225 S HN 0.613 nan 8.310 nan 0.000 0.483 226 I N -1.104 119.480 120.570 0.024 0.000 2.894 226 I HA 0.769 4.939 4.170 -0.000 0.000 0.302 226 I C -1.433 174.758 176.117 0.123 0.000 1.188 226 I CA -1.267 60.071 61.300 0.063 0.000 1.014 226 I CB 1.880 39.822 38.000 -0.096 0.000 1.242 226 I HN 0.290 nan 8.210 nan 0.000 0.430 227 V N 3.090 123.143 119.914 0.231 0.000 2.350 227 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 227 V C -0.838 175.416 176.094 0.266 0.000 1.028 227 V CA 0.098 62.548 62.300 0.250 0.000 0.860 227 V CB 0.857 32.840 31.823 0.265 0.000 0.990 227 V HN 0.735 nan 8.190 nan 0.000 0.453 228 D N 3.033 123.540 120.400 0.178 0.000 2.389 228 D HA 0.213 4.852 4.640 -0.000 0.000 0.256 228 D C 1.093 177.456 176.300 0.105 0.000 1.239 228 D CA -0.110 53.971 54.000 0.135 0.000 0.925 228 D CB 1.846 42.695 40.800 0.081 0.000 1.145 228 D HN 0.487 nan 8.370 nan 0.000 0.542 229 S N 1.352 117.102 115.700 0.084 0.000 2.507 229 S HA 0.014 4.484 4.470 -0.000 0.000 0.235 229 S C 1.609 176.243 174.600 0.056 0.000 0.988 229 S CA 0.546 58.782 58.200 0.061 0.000 0.944 229 S CB 0.098 63.298 63.200 0.000 0.000 0.762 229 S HN 0.378 nan 8.310 nan 0.000 0.526 230 G N 0.186 109.008 108.800 0.037 0.000 3.448 230 G HA2 0.416 4.376 3.960 -0.000 0.000 0.261 230 G HA3 0.416 4.376 3.960 -0.000 0.000 0.261 230 G C -0.178 174.734 174.900 0.020 0.000 1.173 230 G CA -0.260 44.846 45.100 0.011 0.000 0.835 230 G HN 0.435 nan 8.290 nan 0.000 0.534 231 T N -0.698 113.879 114.554 0.039 0.000 2.886 231 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 231 T C 1.090 175.818 174.700 0.047 0.000 1.012 231 T CA -0.366 61.751 62.100 0.028 0.000 0.982 231 T CB 2.105 70.984 68.868 0.018 0.000 1.018 231 T HN -0.051 nan 8.240 nan 0.000 0.451 232 T N 2.356 116.931 114.554 0.036 0.000 2.809 232 T HA 0.061 4.411 4.350 -0.000 0.000 0.260 232 T C 0.910 175.635 174.700 0.042 0.000 1.039 232 T CA 0.884 63.013 62.100 0.049 0.000 1.141 232 T CB -0.122 68.766 68.868 0.033 0.000 0.869 232 T HN 0.474 nan 8.240 nan 0.000 0.437 233 N N 0.921 119.630 118.700 0.014 0.000 2.445 233 N HA 0.312 5.051 4.740 -0.000 0.000 0.264 233 N C -0.860 174.653 175.510 0.005 0.000 1.227 233 N CA -0.549 52.498 53.050 -0.005 0.000 0.963 233 N CB 0.825 39.287 38.487 -0.040 0.000 1.188 233 N HN 0.143 nan 8.380 nan 0.000 0.491 234 L N 2.115 123.335 121.223 -0.004 0.000 2.361 234 L HA 0.187 4.527 4.340 -0.000 0.000 0.278 234 L C -0.347 176.511 176.870 -0.020 0.000 1.113 234 L CA 0.169 55.008 54.840 -0.000 0.000 0.849 234 L CB -0.064 41.994 42.059 -0.002 0.000 1.155 234 L HN 0.467 nan 8.230 nan 0.000 0.452 235 R N 6.043 126.533 120.500 -0.016 0.000 2.494 235 R HA 0.649 4.989 4.340 -0.000 0.000 0.305 235 R C -1.235 175.063 176.300 -0.004 0.000 0.959 235 R CA -0.748 55.331 56.100 -0.036 0.000 0.864 235 R CB 2.037 32.301 30.300 -0.059 0.000 1.159 235 R HN 0.588 nan 8.270 nan 0.000 0.446 236 L N 3.775 125.014 121.223 0.025 0.000 2.381 236 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 236 L C -2.342 174.576 176.870 0.080 0.000 0.997 236 L CA -2.671 52.224 54.840 0.092 0.000 0.818 236 L CB 2.494 44.675 42.059 0.204 0.000 1.310 236 L HN 0.277 nan 8.230 nan 0.000 0.416 237 P HA 0.043 nan 4.420 nan 0.000 0.267 237 P C -0.002 177.385 177.300 0.146 0.000 1.200 237 P CA -0.101 63.048 63.100 0.082 0.000 0.772 237 P CB 0.577 32.349 31.700 0.120 0.000 0.855 238 K N 2.184 122.654 120.400 0.116 0.000 2.059 238 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 238 K C 1.844 178.567 176.600 0.205 0.000 1.050 238 K CA 1.880 58.261 56.287 0.156 0.000 0.927 238 K CB -0.252 32.310 32.500 0.104 0.000 0.714 238 K HN 0.426 nan 8.250 nan 0.000 0.447 239 K N 1.054 121.548 120.400 0.157 0.000 2.097 239 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 239 K C 1.981 178.657 176.600 0.127 0.000 1.050 239 K CA 0.904 57.262 56.287 0.118 0.000 0.938 239 K CB 0.171 32.716 32.500 0.075 0.000 0.718 239 K HN -0.057 nan 8.250 nan 0.000 0.442 240 V N 1.033 121.048 119.914 0.170 0.000 2.358 240 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 240 V C 1.993 178.195 176.094 0.180 0.000 1.047 240 V CA 1.619 64.036 62.300 0.195 0.000 1.035 240 V CB -0.626 31.358 31.823 0.269 0.000 0.658 240 V HN 0.317 nan 8.190 nan 0.000 0.452 241 F N 1.497 121.488 119.950 0.068 0.000 2.095 241 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 241 F C 2.471 178.304 175.800 0.056 0.000 1.104 241 F CA 1.980 60.018 58.000 0.065 0.000 1.232 241 F CB -0.200 38.840 39.000 0.066 0.000 0.987 241 F HN 0.122 nan 8.300 nan 0.000 0.475 242 E N 0.590 120.790 120.200 -0.001 0.000 2.072 242 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 242 E C 2.460 178.963 176.600 -0.162 0.000 0.985 242 E CA 1.189 57.510 56.400 -0.131 0.000 0.801 242 E CB -1.007 28.702 29.700 0.015 0.000 0.750 242 E HN 0.485 nan 8.360 nan 0.000 0.452 243 A N 1.479 124.257 122.820 -0.070 0.000 1.908 243 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 243 A C 2.403 179.926 177.584 -0.102 0.000 1.181 243 A CA 2.205 54.205 52.037 -0.063 0.000 0.627 243 A CB -0.547 18.455 19.000 0.003 0.000 0.818 243 A HN 0.269 nan 8.150 nan 0.000 0.445 244 A N -0.816 121.937 122.820 -0.112 0.000 1.897 244 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 244 A C 2.227 179.698 177.584 -0.188 0.000 1.181 244 A CA 1.576 53.547 52.037 -0.112 0.000 0.620 244 A CB -0.821 18.137 19.000 -0.071 0.000 0.821 244 A HN 0.347 nan 8.150 nan 0.000 0.443 245 V N 0.378 120.076 119.914 -0.360 0.000 2.295 245 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 245 V C 2.547 178.323 176.094 -0.530 0.000 1.049 245 V CA 2.381 64.365 62.300 -0.527 0.000 1.024 245 V CB -0.617 30.756 31.823 -0.750 0.000 0.648 245 V HN 0.698 nan 8.190 nan 0.000 0.447 246 K N -0.109 120.066 120.400 -0.375 0.000 2.074 246 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 246 K C 2.447 178.921 176.600 -0.210 0.000 1.048 246 K CA 2.062 58.180 56.287 -0.281 0.000 0.926 246 K CB -0.321 32.070 32.500 -0.182 0.000 0.713 246 K HN 0.436 nan 8.250 nan 0.000 0.444 247 S N 0.208 115.816 115.700 -0.152 0.000 2.387 247 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 247 S C 1.910 176.485 174.600 -0.041 0.000 1.026 247 S CA 0.820 58.973 58.200 -0.078 0.000 0.972 247 S CB -0.213 62.960 63.200 -0.045 0.000 0.814 247 S HN 0.360 nan 8.310 nan 0.000 0.477 248 I N 1.147 121.692 120.570 -0.042 0.000 2.315 248 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 248 I C 2.605 178.786 176.117 0.107 0.000 1.117 248 I CA 1.122 62.488 61.300 0.111 0.000 1.404 248 I CB -0.255 37.891 38.000 0.243 0.000 1.071 248 I HN 0.251 nan 8.210 nan 0.000 0.419 249 K N 0.977 121.279 120.400 -0.165 0.000 2.026 249 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 249 K C 2.333 178.908 176.600 -0.043 0.000 1.048 249 K CA 1.605 57.814 56.287 -0.129 0.000 0.929 249 K CB -0.309 31.970 32.500 -0.369 0.000 0.713 249 K HN 0.307 nan 8.250 nan 0.000 0.439 250 A N 1.417 124.193 122.820 -0.075 0.000 1.908 250 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 250 A C 2.345 179.912 177.584 -0.029 0.000 1.181 250 A CA 2.068 54.073 52.037 -0.053 0.000 0.627 250 A CB -0.795 18.173 19.000 -0.054 0.000 0.818 250 A HN 0.377 nan 8.150 nan 0.000 0.445 251 A N -0.120 122.702 122.820 0.003 0.000 2.019 251 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 251 A C 2.159 179.719 177.584 -0.040 0.000 1.164 251 A CA 2.041 54.083 52.037 0.008 0.000 0.644 251 A CB -0.606 18.434 19.000 0.067 0.000 0.805 251 A HN 1.080 nan 8.150 nan 0.000 0.449 252 S N -1.214 114.462 115.700 -0.040 0.000 2.568 252 S HA 0.162 4.632 4.470 -0.000 0.000 0.232 252 S C 1.274 175.799 174.600 -0.126 0.000 0.975 252 S CA 0.561 58.676 58.200 -0.141 0.000 0.949 252 S CB -0.045 63.070 63.200 -0.141 0.000 0.829 252 S HN 0.360 nan 8.310 nan 0.000 0.479 253 S N 2.486 118.131 115.700 -0.093 0.000 2.399 253 S HA -0.235 4.234 4.470 -0.000 0.000 0.235 253 S C 1.918 176.440 174.600 -0.131 0.000 1.063 253 S CA 2.216 60.353 58.200 -0.104 0.000 1.070 253 S CB -1.398 61.756 63.200 -0.076 0.000 0.904 253 S HN 0.701 nan 8.310 nan 0.000 0.456 254 T N 2.027 116.511 114.554 -0.117 0.000 2.718 254 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 254 T C 0.643 175.271 174.700 -0.120 0.000 1.033 254 T CA 1.387 63.426 62.100 -0.103 0.000 1.151 254 T CB -0.261 68.553 68.868 -0.091 0.000 0.853 254 T HN 0.612 nan 8.240 nan 0.000 0.466 255 E N 0.163 120.242 120.200 -0.201 0.000 2.277 255 E HA 0.542 4.891 4.350 -0.000 0.000 0.266 255 E C -0.734 175.517 176.600 -0.582 0.000 0.901 255 E CA -0.776 55.445 56.400 -0.299 0.000 0.782 255 E CB 2.254 31.848 29.700 -0.177 0.000 1.228 255 E HN 0.030 nan 8.360 nan 0.000 0.424 256 K N 1.794 121.895 120.400 -0.499 0.000 2.164 256 K HA 0.515 4.835 4.320 -0.000 0.000 0.258 256 K C -1.508 174.809 176.600 -0.472 0.000 0.951 256 K CA -0.307 55.716 56.287 -0.439 0.000 0.844 256 K CB 0.831 33.233 32.500 -0.162 0.000 1.099 256 K HN 0.349 nan 8.250 nan 0.000 0.435 257 F N 2.715 122.708 119.950 0.071 0.000 2.577 257 F HA 0.439 4.966 4.527 -0.001 0.000 0.318 257 F C -1.766 174.078 175.800 0.074 0.000 1.065 257 F CA -2.525 55.436 58.000 -0.064 0.000 0.929 257 F CB 1.427 40.223 39.000 -0.340 0.000 1.237 257 F HN 0.414 nan 8.300 nan 0.000 0.468 258 P HA 0.098 nan 4.420 nan 0.000 0.269 258 P C -0.245 177.238 177.300 0.304 0.000 1.209 258 P CA 0.045 63.263 63.100 0.196 0.000 0.776 258 P CB 0.742 32.513 31.700 0.118 0.000 0.876 259 D N 1.867 122.442 120.400 0.291 0.000 2.149 259 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 259 D C 2.161 178.653 176.300 0.320 0.000 1.001 259 D CA 2.130 56.339 54.000 0.348 0.000 0.849 259 D CB -0.689 40.243 40.800 0.219 0.000 0.939 259 D HN 0.606 nan 8.370 nan 0.000 0.449 260 G N -0.381 108.546 108.800 0.211 0.000 2.448 260 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 260 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 260 G C 1.387 176.368 174.900 0.136 0.000 1.127 260 G CA 0.377 45.572 45.100 0.159 0.000 0.766 260 G HN 0.293 nan 8.290 nan 0.000 0.552 261 F N 0.539 120.450 119.950 -0.065 0.000 2.126 261 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 261 F C 2.103 177.761 175.800 -0.236 0.000 1.096 261 F CA 1.266 59.112 58.000 -0.256 0.000 1.255 261 F CB -0.311 38.367 39.000 -0.537 0.000 0.997 261 F HN 0.238 nan 8.300 nan 0.000 0.479 262 W N -0.477 120.767 121.300 -0.095 0.000 2.825 262 W HA -0.010 4.650 4.660 -0.000 0.000 0.243 262 W C 1.229 177.848 176.519 0.168 0.000 1.293 262 W CA -0.277 56.961 57.345 -0.178 0.000 1.403 262 W CB -0.211 29.214 29.460 -0.057 0.000 1.134 262 W HN -0.012 nan 8.180 nan 0.000 0.666 263 L N 0.105 121.493 121.223 0.274 0.000 2.640 263 L HA 0.361 4.701 4.340 -0.000 0.000 0.230 263 L C 1.830 178.779 176.870 0.131 0.000 1.123 263 L CA 0.763 55.745 54.840 0.236 0.000 0.900 263 L CB -0.551 41.617 42.059 0.183 0.000 1.146 263 L HN 0.164 nan 8.230 nan 0.000 0.484 264 G N -0.228 108.618 108.800 0.078 0.000 2.153 264 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 264 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 264 G C 0.970 175.886 174.900 0.026 0.000 0.994 264 G CA 0.673 45.790 45.100 0.029 0.000 0.698 264 G HN 0.449 nan 8.290 nan 0.000 0.521 265 E N -1.087 119.137 120.200 0.040 0.000 2.489 265 E HA 0.260 4.610 4.350 -0.000 0.000 0.204 265 E C 0.836 177.464 176.600 0.047 0.000 1.006 265 E CA 0.240 56.667 56.400 0.044 0.000 0.936 265 E CB 0.487 30.220 29.700 0.055 0.000 1.002 265 E HN 0.513 nan 8.360 nan 0.000 0.488 266 Q N 0.318 120.156 119.800 0.063 0.000 2.379 266 Q HA 0.442 4.782 4.340 -0.000 0.000 0.278 266 Q C -1.385 174.686 176.000 0.119 0.000 1.068 266 Q CA -0.400 55.447 55.803 0.074 0.000 0.816 266 Q CB 2.145 30.939 28.738 0.092 0.000 1.387 266 Q HN -0.008 nan 8.270 nan 0.000 0.413 267 L N 0.732 121.989 121.223 0.057 0.000 2.400 267 L HA 0.795 5.135 4.340 -0.000 0.000 0.264 267 L C -0.581 176.221 176.870 -0.114 0.000 1.061 267 L CA -1.207 53.659 54.840 0.043 0.000 0.799 267 L CB 1.335 43.382 42.059 -0.020 0.000 1.240 267 L HN 0.337 nan 8.230 nan 0.000 0.461 268 V N 0.220 119.982 119.914 -0.255 0.000 2.709 268 V HA 0.515 4.634 4.120 -0.000 0.000 0.308 268 V C -1.110 174.646 176.094 -0.564 0.000 1.062 268 V CA -0.314 61.588 62.300 -0.664 0.000 0.901 268 V CB 1.776 32.762 31.823 -1.395 0.000 1.003 268 V HN 0.868 nan 8.190 nan 0.000 0.425 269 c N 6.252 124.430 118.600 -0.705 0.000 2.626 269 c HA 0.735 5.305 4.570 -0.000 0.000 0.310 269 c C -0.947 172.775 174.090 -0.614 0.000 1.191 269 c CA -0.987 55.078 56.329 -0.440 0.000 1.517 269 c CB 1.419 43.782 42.510 -0.245 0.000 2.102 269 c HN 0.890 nan 8.230 nan 0.000 0.479 270 W N 1.278 122.591 121.300 0.021 0.000 2.950 270 W HA 0.416 5.075 4.660 -0.001 0.000 0.340 270 W C -0.146 176.381 176.519 0.013 0.000 1.139 270 W CA -0.495 56.861 57.345 0.017 0.000 1.188 270 W CB 1.213 30.681 29.460 0.013 0.000 1.426 270 W HN 0.725 nan 8.180 nan 0.000 0.531 271 Q N 1.698 121.641 119.800 0.238 0.000 2.333 271 Q HA 0.257 4.597 4.340 -0.000 0.000 0.299 271 Q C 0.326 176.416 176.000 0.150 0.000 1.067 271 Q CA 0.242 56.130 55.803 0.142 0.000 0.943 271 Q CB 0.845 29.651 28.738 0.112 0.000 1.233 271 Q HN 0.454 nan 8.270 nan 0.000 0.401 272 A N 3.227 126.109 122.820 0.102 0.000 2.566 272 A HA 0.346 4.666 4.320 -0.000 0.000 0.245 272 A C 1.223 178.866 177.584 0.098 0.000 1.056 272 A CA 0.717 52.811 52.037 0.096 0.000 0.757 272 A CB -0.736 18.301 19.000 0.061 0.000 0.979 272 A HN 1.425 nan 8.150 nan 0.000 0.508 273 G N 1.551 110.421 108.800 0.116 0.000 2.176 273 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 273 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 273 G C 0.841 175.789 174.900 0.081 0.000 0.979 273 G CA 1.245 46.407 45.100 0.104 0.000 0.641 273 G HN 2.172 nan 8.290 nan 0.000 0.530 274 T N -1.255 113.339 114.554 0.068 0.000 3.134 274 T HA 0.432 4.781 4.350 -0.000 0.000 0.260 274 T C 0.824 175.404 174.700 -0.200 0.000 1.027 274 T CA 0.917 63.017 62.100 0.000 0.000 0.913 274 T CB 0.269 69.173 68.868 0.059 0.000 1.046 274 T HN 0.362 nan 8.240 nan 0.000 0.553 275 T N 5.921 120.298 114.554 -0.295 0.000 2.871 275 T HA 0.178 4.527 4.350 -0.000 0.000 0.296 275 T C -2.191 171.942 174.700 -0.945 0.000 0.998 275 T CA -0.532 61.008 62.100 -0.934 0.000 1.162 275 T CB 0.700 68.888 68.868 -1.135 0.000 0.947 275 T HN 0.254 nan 8.240 nan 0.000 0.536 276 P HA 0.137 nan 4.420 nan 0.000 0.225 276 P C 0.204 177.312 177.300 -0.319 0.000 1.813 276 P CA -0.396 62.383 63.100 -0.534 0.000 1.013 276 P CB -0.265 31.154 31.700 -0.468 0.000 1.961 277 W N 2.295 123.537 121.300 -0.096 0.000 2.325 277 W HA -0.287 4.373 4.660 -0.001 0.000 0.299 277 W C 2.154 178.729 176.519 0.093 0.000 1.215 277 W CA 1.508 58.875 57.345 0.036 0.000 1.244 277 W CB -1.260 28.197 29.460 -0.005 0.000 1.140 277 W HN 0.326 nan 8.180 nan 0.000 0.523 278 N N 1.601 120.452 118.700 0.252 0.000 2.272 278 N HA -0.229 4.511 4.740 -0.000 0.000 0.185 278 N C 1.447 176.995 175.510 0.063 0.000 1.014 278 N CA 2.081 55.221 53.050 0.150 0.000 0.870 278 N CB -1.041 37.489 38.487 0.073 0.000 0.975 278 N HN 0.408 nan 8.380 nan 0.000 0.433 279 I N -4.217 116.320 120.570 -0.056 0.000 3.419 279 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 279 I C -0.466 175.499 176.117 -0.254 0.000 1.268 279 I CA -0.259 60.921 61.300 -0.201 0.000 1.414 279 I CB -0.214 37.586 38.000 -0.333 0.000 1.074 279 I HN -0.139 nan 8.210 nan 0.000 0.457 280 F N 4.160 124.224 119.950 0.190 0.000 2.411 280 F HA 0.516 5.042 4.527 -0.001 0.000 0.350 280 F C -2.005 173.978 175.800 0.305 0.000 1.114 280 F CA -2.616 55.569 58.000 0.309 0.000 1.135 280 F CB 0.518 39.719 39.000 0.335 0.000 1.120 280 F HN -0.128 nan 8.300 nan 0.000 0.495 281 P HA 0.117 nan 4.420 nan 0.000 0.274 281 P C -0.666 176.871 177.300 0.396 0.000 1.231 281 P CA -0.307 63.003 63.100 0.351 0.000 0.790 281 P CB 1.256 33.115 31.700 0.264 0.000 0.951 282 V N 0.559 120.625 119.914 0.254 0.000 2.686 282 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 282 V C 0.174 176.378 176.094 0.183 0.000 1.055 282 V CA -0.302 62.127 62.300 0.215 0.000 1.050 282 V CB -0.190 31.709 31.823 0.128 0.000 0.984 282 V HN 0.270 nan 8.190 nan 0.000 0.482 283 I N 3.914 124.592 120.570 0.181 0.000 2.377 283 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 283 I C 0.202 176.331 176.117 0.020 0.000 0.987 283 I CA -0.056 61.295 61.300 0.086 0.000 1.185 283 I CB 1.902 39.944 38.000 0.070 0.000 1.341 283 I HN 0.714 nan 8.210 nan 0.000 0.455 284 S N 7.086 122.762 115.700 -0.040 0.000 2.498 284 S HA 0.584 5.054 4.470 -0.000 0.000 0.317 284 S C -0.424 174.071 174.600 -0.175 0.000 1.090 284 S CA -0.623 57.492 58.200 -0.142 0.000 1.089 284 S CB 0.971 64.076 63.200 -0.158 0.000 0.997 284 S HN 0.340 nan 8.310 nan 0.000 0.470 285 L N 3.794 124.847 121.223 -0.282 0.000 2.272 285 L HA 0.490 4.829 4.340 -0.000 0.000 0.289 285 L C -1.133 175.463 176.870 -0.456 0.000 1.032 285 L CA -0.771 53.880 54.840 -0.315 0.000 0.810 285 L CB 0.469 42.325 42.059 -0.340 0.000 1.205 285 L HN 0.587 nan 8.230 nan 0.000 0.422 286 Y N 3.900 123.928 120.300 -0.454 0.000 2.320 286 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 286 Y C 0.070 175.671 175.900 -0.499 0.000 1.055 286 Y CA -0.335 57.466 58.100 -0.499 0.000 1.143 286 Y CB 1.193 39.412 38.460 -0.402 0.000 1.193 286 Y HN 0.372 nan 8.280 nan 0.000 0.477 287 L N 4.114 124.968 121.223 -0.616 0.000 2.334 287 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 287 L C 0.051 176.710 176.870 -0.351 0.000 1.013 287 L CA -1.058 53.449 54.840 -0.556 0.000 0.816 287 L CB 1.722 43.249 42.059 -0.886 0.000 1.278 287 L HN 0.608 nan 8.230 nan 0.000 0.431 288 M N 1.849 121.392 119.600 -0.096 0.000 2.290 288 M HA 0.112 4.592 4.480 -0.000 0.000 0.356 288 M C 0.529 176.935 176.300 0.177 0.000 1.448 288 M CA 0.412 55.743 55.300 0.052 0.000 0.993 288 M CB 0.473 33.122 32.600 0.082 0.000 1.934 288 M HN 0.753 nan 8.290 nan 0.000 0.461 289 G N 3.681 112.646 108.800 0.275 0.000 2.525 289 G HA2 0.196 4.156 3.960 -0.000 0.000 0.287 289 G HA3 0.196 4.156 3.960 -0.000 0.000 0.287 289 G C 0.097 175.175 174.900 0.296 0.000 1.350 289 G CA -0.379 44.980 45.100 0.432 0.000 1.039 289 G HN 0.884 nan 8.290 nan 0.000 0.513 290 E N -1.711 118.656 120.200 0.278 0.000 2.299 290 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 290 E C 0.222 176.900 176.600 0.130 0.000 0.998 290 E CA 0.214 56.719 56.400 0.175 0.000 0.851 290 E CB 0.408 30.188 29.700 0.132 0.000 0.795 290 E HN 0.046 nan 8.360 nan 0.000 0.492 291 V N 1.893 121.896 119.914 0.148 0.000 2.483 291 V HA 0.089 4.209 4.120 -0.000 0.000 0.295 291 V C 0.207 176.367 176.094 0.110 0.000 1.035 291 V CA -0.701 61.666 62.300 0.112 0.000 0.896 291 V CB 1.755 33.645 31.823 0.112 0.000 0.986 291 V HN 0.061 nan 8.190 nan 0.000 0.447 292 T N 5.462 120.066 114.554 0.083 0.000 2.830 292 T HA -0.066 4.283 4.350 -0.000 0.000 0.282 292 T C 1.046 175.794 174.700 0.080 0.000 1.024 292 T CA 0.940 63.084 62.100 0.073 0.000 1.144 292 T CB -0.355 68.546 68.868 0.054 0.000 1.035 292 T HN 0.880 nan 8.240 nan 0.000 0.507 293 N N 0.222 118.969 118.700 0.079 0.000 2.863 293 N HA -0.155 4.585 4.740 -0.000 0.000 0.245 293 N C -0.058 175.516 175.510 0.106 0.000 1.001 293 N CA 1.188 54.286 53.050 0.079 0.000 0.901 293 N CB -0.489 38.035 38.487 0.063 0.000 1.124 293 N HN 0.798 nan 8.380 nan 0.000 0.582 294 Q N 1.048 120.929 119.800 0.135 0.000 2.316 294 Q HA 0.564 4.904 4.340 -0.000 0.000 0.264 294 Q C -0.444 175.692 176.000 0.226 0.000 0.987 294 Q CA -0.204 55.709 55.803 0.184 0.000 0.852 294 Q CB 1.726 30.584 28.738 0.199 0.000 1.287 294 Q HN 0.299 nan 8.270 nan 0.000 0.448 295 S N 2.922 118.777 115.700 0.259 0.000 2.740 295 S HA 0.903 5.373 4.470 -0.000 0.000 0.300 295 S C -0.681 174.119 174.600 0.333 0.000 1.147 295 S CA -0.630 57.719 58.200 0.248 0.000 0.871 295 S CB 1.420 64.723 63.200 0.172 0.000 1.173 295 S HN 0.595 nan 8.310 nan 0.000 0.510 296 F N -1.391 118.581 119.950 0.038 0.000 2.685 296 F HA 0.851 5.378 4.527 -0.001 0.000 0.315 296 F C -0.891 174.671 175.800 -0.397 0.000 1.126 296 F CA -1.222 56.652 58.000 -0.209 0.000 0.950 296 F CB 1.332 40.008 39.000 -0.539 0.000 1.360 296 F HN 0.978 nan 8.300 nan 0.000 0.469 297 R N 2.444 122.640 120.500 -0.507 0.000 2.750 297 R HA 0.854 5.193 4.340 -0.000 0.000 0.281 297 R C -1.595 174.401 176.300 -0.507 0.000 0.972 297 R CA -0.919 54.657 56.100 -0.874 0.000 0.912 297 R CB 2.554 31.963 30.300 -1.485 0.000 1.187 297 R HN 1.046 nan 8.270 nan 0.000 0.464 298 I N -0.657 119.572 120.570 -0.570 0.000 2.474 298 I HA 0.496 4.666 4.170 -0.000 0.000 0.294 298 I C -1.084 174.897 176.117 -0.226 0.000 1.005 298 I CA -0.675 60.366 61.300 -0.431 0.000 1.113 298 I CB 2.621 40.087 38.000 -0.890 0.000 1.289 298 I HN 0.506 nan 8.210 nan 0.000 0.436 299 T N 7.311 121.889 114.554 0.040 0.000 2.779 299 T HA 0.592 4.942 4.350 -0.000 0.000 0.280 299 T C -0.250 174.564 174.700 0.190 0.000 0.987 299 T CA -0.220 61.919 62.100 0.064 0.000 0.966 299 T CB 0.977 69.857 68.868 0.020 0.000 0.933 299 T HN 0.423 nan 8.240 nan 0.000 0.442 300 I N 4.458 125.117 120.570 0.148 0.000 2.330 300 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 300 I C 0.118 176.312 176.117 0.129 0.000 1.001 300 I CA -0.567 60.827 61.300 0.156 0.000 1.193 300 I CB 0.988 39.114 38.000 0.210 0.000 1.345 300 I HN 0.371 nan 8.210 nan 0.000 0.461 301 L N 8.223 129.461 121.223 0.025 0.000 2.464 301 L HA 0.239 4.578 4.340 -0.000 0.000 0.264 301 L C -1.064 175.726 176.870 -0.132 0.000 1.199 301 L CA -1.340 53.484 54.840 -0.026 0.000 0.818 301 L CB 0.373 42.364 42.059 -0.114 0.000 1.102 301 L HN 0.417 nan 8.230 nan 0.000 0.473 302 P HA -0.167 nan 4.420 nan 0.000 0.222 302 P C 0.741 177.703 177.300 -0.564 0.000 1.147 302 P CA 0.965 63.642 63.100 -0.706 0.000 0.790 302 P CB 0.060 31.681 31.700 -0.132 0.000 0.780 303 Q N -0.047 119.436 119.800 -0.528 0.000 2.500 303 Q HA -0.103 4.237 4.340 -0.000 0.000 0.213 303 Q C 1.696 177.549 176.000 -0.245 0.000 0.974 303 Q CA 1.039 56.501 55.803 -0.568 0.000 0.918 303 Q CB -0.937 27.254 28.738 -0.912 0.000 0.980 303 Q HN 0.432 nan 8.270 nan 0.000 0.505 304 Q N 0.013 119.687 119.800 -0.210 0.000 2.250 304 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 304 Q C 0.894 176.907 176.000 0.023 0.000 0.941 304 Q CA 1.124 56.889 55.803 -0.063 0.000 0.872 304 Q CB 0.126 28.858 28.738 -0.010 0.000 0.965 304 Q HN 0.688 nan 8.270 nan 0.000 0.480 305 Y N -2.427 117.894 120.300 0.036 0.000 2.458 305 Y HA 0.416 4.966 4.550 -0.000 0.000 0.256 305 Y C -0.127 175.788 175.900 0.024 0.000 1.159 305 Y CA -0.661 57.429 58.100 -0.017 0.000 1.261 305 Y CB 0.354 38.780 38.460 -0.057 0.000 1.119 305 Y HN -0.133 nan 8.280 nan 0.000 0.524 306 L N 2.927 124.166 121.223 0.026 0.000 2.301 306 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 306 L C -0.335 176.705 176.870 0.284 0.000 1.022 306 L CA -1.049 53.871 54.840 0.133 0.000 0.854 306 L CB 0.977 42.956 42.059 -0.134 0.000 1.226 306 L HN 0.210 nan 8.230 nan 0.000 0.429 307 R N 5.444 126.118 120.500 0.290 0.000 2.207 307 R HA 0.459 4.799 4.340 -0.000 0.000 0.334 307 R C -2.362 174.095 176.300 0.262 0.000 1.013 307 R CA -1.683 54.562 56.100 0.242 0.000 0.858 307 R CB 1.062 31.440 30.300 0.130 0.000 1.094 307 R HN 0.272 nan 8.270 nan 0.000 0.457 308 P HA -0.029 nan 4.420 nan 0.000 0.268 308 P C -0.985 176.282 177.300 -0.054 0.000 1.204 308 P CA -0.080 62.994 63.100 -0.044 0.000 0.768 308 P CB 0.855 32.546 31.700 -0.016 0.000 0.842 309 V N 3.903 123.745 119.914 -0.120 0.000 2.417 309 V HA 0.100 4.220 4.120 -0.000 0.000 0.291 309 V C 1.636 177.684 176.094 -0.076 0.000 1.024 309 V CA -0.229 62.032 62.300 -0.065 0.000 0.861 309 V CB 1.151 32.948 31.823 -0.043 0.000 0.985 309 V HN 0.647 nan 8.190 nan 0.000 0.436 310 E N 2.977 123.147 120.200 -0.050 0.000 2.017 310 E HA -0.190 4.159 4.350 -0.000 0.000 0.220 310 E C -0.194 176.376 176.600 -0.050 0.000 1.032 310 E CA 1.627 57.999 56.400 -0.046 0.000 0.888 310 E CB 0.222 29.901 29.700 -0.035 0.000 0.801 310 E HN 0.725 nan 8.360 nan 0.000 0.503 311 D N -0.586 119.788 120.400 -0.043 0.000 2.478 311 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 311 D C -0.944 175.334 176.300 -0.037 0.000 1.364 311 D CA -0.123 53.853 54.000 -0.039 0.000 0.987 311 D CB 1.942 42.723 40.800 -0.032 0.000 1.328 311 D HN 0.072 nan 8.370 nan 0.000 0.584 312 V N 0.602 120.492 119.914 -0.040 0.000 2.525 312 V HA 0.657 4.776 4.120 -0.000 0.000 0.326 312 V C 1.262 177.338 176.094 -0.030 0.000 1.477 312 V CA 0.213 62.492 62.300 -0.036 0.000 1.579 312 V CB -0.522 31.276 31.823 -0.042 0.000 1.489 312 V HN 0.753 nan 8.190 nan 0.000 0.541 313 A N 2.676 125.480 122.820 -0.027 0.000 5.218 313 A HA -0.295 4.025 4.320 -0.000 0.000 0.318 313 A C 1.289 178.860 177.584 -0.021 0.000 1.887 313 A CA 1.958 53.982 52.037 -0.022 0.000 0.712 313 A CB -2.314 16.674 19.000 -0.020 0.000 1.343 313 A HN 1.921 nan 8.150 nan 0.000 0.377 314 T N -1.222 113.320 114.554 -0.019 0.000 3.855 314 T HA 0.605 4.955 4.350 -0.000 0.000 0.306 314 T C -0.204 174.484 174.700 -0.019 0.000 1.575 314 T CA 0.595 62.685 62.100 -0.017 0.000 1.214 314 T CB -0.305 68.555 68.868 -0.014 0.000 1.262 314 T HN 1.261 nan 8.240 nan 0.000 0.883 315 S N 2.052 117.738 115.700 -0.023 0.000 2.707 315 S HA 0.377 4.847 4.470 -0.000 0.000 0.303 315 S C -0.345 174.241 174.600 -0.023 0.000 1.132 315 S CA -0.839 57.346 58.200 -0.026 0.000 1.046 315 S CB 1.657 64.834 63.200 -0.037 0.000 1.004 315 S HN 0.356 nan 8.310 nan 0.000 0.483 316 Q N 2.118 121.909 119.800 -0.014 0.000 2.640 316 Q HA 0.384 4.723 4.340 -0.000 0.000 0.389 316 Q C -0.712 175.290 176.000 0.003 0.000 1.012 316 Q CA -0.068 55.731 55.803 -0.007 0.000 1.060 316 Q CB 0.053 28.791 28.738 -0.000 0.000 1.332 316 Q HN 0.531 nan 8.270 nan 0.000 0.418 317 D N -0.499 119.898 120.400 -0.006 0.000 2.487 317 D HA 0.281 4.921 4.640 -0.000 0.000 0.262 317 D C -0.561 175.738 176.300 -0.002 0.000 1.130 317 D CA -0.427 53.580 54.000 0.012 0.000 1.038 317 D CB 0.952 41.746 40.800 -0.011 0.000 1.142 317 D HN -0.038 nan 8.370 nan 0.000 0.575 318 D N 0.207 120.633 120.400 0.043 0.000 2.329 318 D HA 0.303 4.942 4.640 -0.000 0.000 0.232 318 D C -0.575 175.644 176.300 -0.134 0.000 1.088 318 D CA -0.101 53.872 54.000 -0.045 0.000 0.835 318 D CB 0.851 41.724 40.800 0.122 0.000 1.078 318 D HN 0.148 nan 8.370 nan 0.000 0.495 319 c N 2.766 121.140 118.600 -0.378 0.000 2.493 319 c HA 0.629 5.199 4.570 -0.000 0.000 0.326 319 c C -0.732 173.050 174.090 -0.514 0.000 1.200 319 c CA -0.715 55.431 56.329 -0.305 0.000 1.739 319 c CB 0.142 42.549 42.510 -0.173 0.000 2.300 319 c HN 0.529 nan 8.230 nan 0.000 0.500 320 Y N 1.151 121.456 120.300 0.007 0.000 2.504 320 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 320 Y C 0.075 176.048 175.900 0.121 0.000 1.023 320 Y CA -0.927 57.218 58.100 0.075 0.000 1.020 320 Y CB 1.366 39.889 38.460 0.106 0.000 1.282 320 Y HN 0.604 nan 8.280 nan 0.000 0.454 321 K N 1.733 122.294 120.400 0.269 0.000 2.185 321 K HA 0.550 4.870 4.320 -0.000 0.000 0.240 321 K C -1.485 175.215 176.600 0.167 0.000 0.983 321 K CA -0.680 55.721 56.287 0.191 0.000 0.873 321 K CB 2.024 34.575 32.500 0.085 0.000 1.118 321 K HN 0.686 nan 8.250 nan 0.000 0.441 322 F N 0.991 120.759 119.950 -0.305 0.000 2.424 322 F HA 0.338 4.865 4.527 -0.001 0.000 0.356 322 F C 0.302 176.061 175.800 -0.068 0.000 1.110 322 F CA -0.455 57.353 58.000 -0.321 0.000 1.161 322 F CB 1.112 39.624 39.000 -0.813 0.000 1.115 322 F HN 0.785 nan 8.300 nan 0.000 0.507 323 A N 7.885 130.549 122.820 -0.259 0.000 2.577 323 A HA 0.395 4.715 4.320 -0.000 0.000 0.280 323 A C -0.101 177.308 177.584 -0.291 0.000 1.331 323 A CA -0.233 51.699 52.037 -0.174 0.000 0.935 323 A CB -0.711 18.275 19.000 -0.024 0.000 1.082 323 A HN 0.647 nan 8.150 nan 0.000 0.525 324 I N 1.366 121.543 120.570 -0.655 0.000 2.406 324 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 324 I C -0.085 175.988 176.117 -0.075 0.000 0.999 324 I CA -0.348 60.706 61.300 -0.409 0.000 1.124 324 I CB 2.144 39.798 38.000 -0.577 0.000 1.289 324 I HN 0.296 nan 8.210 nan 0.000 0.441 325 S N 4.414 120.082 115.700 -0.055 0.000 2.661 325 S HA 0.566 5.035 4.470 -0.000 0.000 0.285 325 S C -0.901 173.368 174.600 -0.553 0.000 1.138 325 S CA -1.027 57.005 58.200 -0.279 0.000 0.855 325 S CB 1.851 64.938 63.200 -0.187 0.000 1.136 325 S HN 0.640 nan 8.310 nan 0.000 0.484 326 Q N 0.130 119.382 119.800 -0.914 0.000 2.227 326 Q HA 0.752 5.091 4.340 -0.000 0.000 0.245 326 Q C -0.562 175.260 176.000 -0.297 0.000 0.926 326 Q CA -0.631 54.756 55.803 -0.693 0.000 0.895 326 Q CB 1.345 29.627 28.738 -0.761 0.000 1.230 326 Q HN 0.574 nan 8.270 nan 0.000 0.450 327 S N 0.079 115.676 115.700 -0.170 0.000 2.542 327 S HA 0.409 4.879 4.470 -0.000 0.000 0.293 327 S C -0.197 174.340 174.600 -0.104 0.000 1.089 327 S CA -0.247 57.881 58.200 -0.121 0.000 0.961 327 S CB 1.662 64.804 63.200 -0.096 0.000 1.062 327 S HN 0.749 nan 8.310 nan 0.000 0.483 328 S N 0.841 116.476 115.700 -0.110 0.000 2.559 328 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 328 S C 0.762 175.251 174.600 -0.186 0.000 1.000 328 S CA 0.374 58.498 58.200 -0.127 0.000 0.948 328 S CB -0.065 63.084 63.200 -0.086 0.000 0.870 328 S HN 0.863 nan 8.310 nan 0.000 0.497 329 T N -1.672 112.780 114.554 -0.171 0.000 3.296 329 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 329 T C 0.856 175.436 174.700 -0.199 0.000 1.014 329 T CA 0.109 62.097 62.100 -0.187 0.000 0.920 329 T CB -0.008 68.776 68.868 -0.140 0.000 1.143 329 T HN 1.232 nan 8.240 nan 0.000 0.522 330 G N 1.031 109.713 108.800 -0.197 0.000 2.610 330 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.304 330 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.304 330 G C -0.492 174.366 174.900 -0.070 0.000 1.309 330 G CA -0.623 44.398 45.100 -0.132 0.000 0.906 330 G HN 0.483 nan 8.290 nan 0.000 0.521 331 T N 0.264 114.805 114.554 -0.021 0.000 2.832 331 T HA 0.516 4.865 4.350 -0.000 0.000 0.296 331 T C 0.288 174.974 174.700 -0.024 0.000 0.968 331 T CA 0.104 62.203 62.100 -0.001 0.000 1.107 331 T CB 1.279 70.167 68.868 0.033 0.000 0.916 331 T HN 1.129 nan 8.240 nan 0.000 0.517 332 V N 5.306 125.207 119.914 -0.021 0.000 2.407 332 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 332 V C 0.020 176.125 176.094 0.018 0.000 1.018 332 V CA -0.760 61.532 62.300 -0.015 0.000 0.842 332 V CB 1.471 33.272 31.823 -0.037 0.000 0.996 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.603 124.232 119.600 0.049 0.000 2.319 333 M HA 0.405 4.884 4.480 -0.000 0.000 0.343 333 M C 0.855 177.217 176.300 0.103 0.000 1.364 333 M CA 0.163 55.512 55.300 0.081 0.000 1.292 333 M CB 0.552 33.219 32.600 0.113 0.000 1.432 333 M HN 0.802 nan 8.290 nan 0.000 0.448 334 G N 1.052 109.903 108.800 0.085 0.000 2.583 334 G HA2 0.568 4.528 3.960 -0.000 0.000 0.280 334 G HA3 0.568 4.528 3.960 -0.000 0.000 0.280 334 G C 0.801 175.768 174.900 0.110 0.000 1.376 334 G CA -0.120 45.032 45.100 0.086 0.000 1.043 334 G HN 0.693 nan 8.290 nan 0.000 0.538 335 A N -1.235 121.654 122.820 0.115 0.000 1.948 335 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 335 A C 2.562 180.224 177.584 0.130 0.000 1.177 335 A CA 2.086 54.209 52.037 0.144 0.000 0.636 335 A CB -0.840 18.287 19.000 0.211 0.000 0.815 335 A HN 0.594 nan 8.150 nan 0.000 0.449 336 V N 0.420 120.398 119.914 0.108 0.000 2.278 336 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 336 V C 2.420 178.584 176.094 0.117 0.000 1.062 336 V CA 2.275 64.633 62.300 0.096 0.000 1.038 336 V CB -0.521 31.348 31.823 0.076 0.000 0.646 336 V HN 0.577 nan 8.190 nan 0.000 0.447 337 I N -1.240 119.420 120.570 0.151 0.000 2.277 337 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 337 I C 2.381 178.693 176.117 0.324 0.000 1.094 337 I CA 1.646 63.090 61.300 0.239 0.000 1.393 337 I CB -1.135 36.996 38.000 0.218 0.000 1.078 337 I HN 0.298 nan 8.210 nan 0.000 0.417 338 M N 0.295 120.043 119.600 0.246 0.000 2.213 338 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 338 M C 1.956 178.343 176.300 0.144 0.000 1.062 338 M CA 1.530 56.968 55.300 0.229 0.000 1.105 338 M CB -0.476 32.204 32.600 0.134 0.000 1.385 338 M HN 0.211 nan 8.290 nan 0.000 0.417 339 E N -0.031 120.219 120.200 0.083 0.000 2.333 339 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 339 E C 1.975 178.538 176.600 -0.061 0.000 1.007 339 E CA 0.832 57.245 56.400 0.021 0.000 0.845 339 E CB -0.199 29.532 29.700 0.052 0.000 0.766 339 E HN 0.626 nan 8.360 nan 0.000 0.507 340 G N -0.091 108.606 108.800 -0.172 0.000 2.623 340 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.214 340 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.214 340 G C 0.148 174.484 174.900 -0.940 0.000 1.138 340 G CA 0.123 44.853 45.100 -0.617 0.000 0.794 340 G HN 0.001 nan 8.290 nan 0.000 0.535 341 F N -2.360 117.628 119.950 0.063 0.000 2.599 341 F HA 0.470 4.997 4.527 -0.000 0.000 0.311 341 F C -0.886 174.969 175.800 0.092 0.000 1.076 341 F CA -1.940 56.109 58.000 0.083 0.000 0.937 341 F CB 1.346 40.446 39.000 0.168 0.000 1.282 341 F HN -0.099 nan 8.300 nan 0.000 0.460 342 Y N 2.322 122.689 120.300 0.112 0.000 2.365 342 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 342 Y C -0.867 174.917 175.900 -0.193 0.000 1.016 342 Y CA -1.300 56.781 58.100 -0.031 0.000 1.196 342 Y CB 0.696 39.146 38.460 -0.017 0.000 1.167 342 Y HN 0.302 nan 8.280 nan 0.000 0.509 343 V N 7.307 126.930 119.914 -0.485 0.000 2.444 343 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 343 V C -0.756 174.767 176.094 -0.951 0.000 1.022 343 V CA -1.044 60.762 62.300 -0.823 0.000 0.850 343 V CB 1.463 32.849 31.823 -0.728 0.000 0.992 343 V HN 0.526 nan 8.190 nan 0.000 0.426 344 V N 5.459 124.743 119.914 -1.050 0.000 2.347 344 V HA 0.432 4.552 4.120 -0.000 0.000 0.280 344 V C -0.538 175.054 176.094 -0.837 0.000 1.021 344 V CA -0.306 61.512 62.300 -0.803 0.000 0.847 344 V CB 1.141 32.623 31.823 -0.568 0.000 0.990 344 V HN 0.712 nan 8.190 nan 0.000 0.444 345 F N 2.833 122.280 119.950 -0.837 0.000 2.425 345 F HA 0.302 4.829 4.527 -0.000 0.000 0.354 345 F C 0.768 176.227 175.800 -0.568 0.000 1.162 345 F CA -0.673 56.791 58.000 -0.893 0.000 1.250 345 F CB 0.386 38.362 39.000 -1.707 0.000 1.579 345 F HN 0.423 nan 8.300 nan 0.000 0.589 346 D N 2.654 122.949 120.400 -0.175 0.000 2.517 346 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 346 D C 1.404 177.724 176.300 0.034 0.000 1.158 346 D CA 0.106 54.060 54.000 -0.075 0.000 0.992 346 D CB 0.284 41.026 40.800 -0.096 0.000 1.058 346 D HN 0.422 nan 8.370 nan 0.000 0.516 347 R N 1.700 122.255 120.500 0.093 0.000 2.092 347 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 347 R C 2.150 178.556 176.300 0.177 0.000 1.119 347 R CA 1.322 57.561 56.100 0.232 0.000 0.970 347 R CB -0.065 30.403 30.300 0.279 0.000 0.864 347 R HN 0.370 nan 8.270 nan 0.000 0.440 348 A N 1.200 124.094 122.820 0.123 0.000 1.917 348 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 348 A C 1.769 179.381 177.584 0.046 0.000 1.182 348 A CA 1.465 53.555 52.037 0.088 0.000 0.633 348 A CB -0.238 18.804 19.000 0.069 0.000 0.819 348 A HN 0.223 nan 8.150 nan 0.000 0.448 349 R N -1.398 119.109 120.500 0.011 0.000 2.507 349 R HA 0.209 4.549 4.340 -0.000 0.000 0.298 349 R C -0.427 175.872 176.300 -0.001 0.000 0.999 349 R CA -0.140 55.943 56.100 -0.028 0.000 1.082 349 R CB 0.169 30.401 30.300 -0.113 0.000 1.246 349 R HN 0.388 nan 8.270 nan 0.000 0.553 350 K N 1.727 122.163 120.400 0.060 0.000 3.278 350 K HA -0.239 4.080 4.320 -0.000 0.000 0.270 350 K C -0.710 175.952 176.600 0.104 0.000 0.955 350 K CA 1.049 57.393 56.287 0.096 0.000 0.723 350 K CB -1.068 31.465 32.500 0.056 0.000 1.382 350 K HN 0.476 nan 8.250 nan 0.000 0.461 351 R N -0.835 119.726 120.500 0.101 0.000 2.692 351 R HA 0.617 4.956 4.340 -0.000 0.000 0.269 351 R C -1.204 175.162 176.300 0.111 0.000 1.030 351 R CA -1.082 55.091 56.100 0.121 0.000 0.882 351 R CB 1.250 31.584 30.300 0.057 0.000 1.250 351 R HN 0.052 nan 8.270 nan 0.000 0.465 352 I N 1.305 121.954 120.570 0.130 0.000 2.418 352 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 352 I C 0.221 176.260 176.117 -0.131 0.000 1.008 352 I CA -0.890 60.316 61.300 -0.157 0.000 1.104 352 I CB 2.256 40.063 38.000 -0.323 0.000 1.264 352 I HN 0.864 nan 8.210 nan 0.000 0.438 353 G N 5.282 113.789 108.800 -0.487 0.000 2.400 353 G HA2 0.674 4.634 3.960 -0.000 0.000 0.301 353 G HA3 0.674 4.634 3.960 -0.000 0.000 0.301 353 G C -1.228 173.140 174.900 -0.886 0.000 1.154 353 G CA -0.166 44.365 45.100 -0.950 0.000 0.852 353 G HN 0.342 nan 8.290 nan 0.000 0.511 354 F N 0.432 120.057 119.950 -0.541 0.000 2.529 354 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 354 F C 0.390 176.026 175.800 -0.274 0.000 1.118 354 F CA -0.558 57.229 58.000 -0.355 0.000 0.915 354 F CB 2.674 41.499 39.000 -0.292 0.000 1.161 354 F HN 0.709 nan 8.300 nan 0.000 0.445 355 A N 1.730 124.566 122.820 0.028 0.000 2.498 355 A HA 0.765 5.084 4.320 -0.000 0.000 0.298 355 A C -1.267 176.527 177.584 0.350 0.000 1.075 355 A CA -0.870 51.237 52.037 0.117 0.000 0.714 355 A CB 1.196 20.087 19.000 -0.181 0.000 1.299 355 A HN 0.466 nan 8.150 nan 0.000 0.407 356 V N 1.736 121.834 119.914 0.307 0.000 2.557 356 V HA 0.149 4.268 4.120 -0.000 0.000 0.301 356 V C 1.245 177.395 176.094 0.093 0.000 1.026 356 V CA 0.527 62.886 62.300 0.097 0.000 1.137 356 V CB 1.008 32.772 31.823 -0.099 0.000 0.917 356 V HN 0.924 nan 8.190 nan 0.000 0.484 357 S N 4.129 119.821 115.700 -0.013 0.000 2.549 357 S HA 0.343 4.812 4.470 -0.000 0.000 0.279 357 S C 1.350 176.018 174.600 0.112 0.000 1.321 357 S CA -0.135 58.109 58.200 0.073 0.000 1.054 357 S CB 1.200 64.416 63.200 0.028 0.000 0.899 357 S HN 1.001 nan 8.310 nan 0.000 0.497 358 A N 3.218 126.083 122.820 0.075 0.000 2.125 358 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 358 A C 1.875 179.497 177.584 0.064 0.000 1.156 358 A CA 1.400 53.476 52.037 0.065 0.000 0.671 358 A CB -1.092 17.890 19.000 -0.030 0.000 0.794 358 A HN 1.235 nan 8.150 nan 0.000 0.459 359 c N -0.697 117.928 118.600 0.040 0.000 2.881 359 c HA 0.380 4.950 4.570 -0.000 0.000 0.290 359 c C 0.868 174.948 174.090 -0.016 0.000 1.362 359 c CA -0.434 55.897 56.329 0.003 0.000 1.757 359 c CB -2.033 40.469 42.510 -0.014 0.000 2.265 359 c HN 0.661 nan 8.230 nan 0.000 0.600 360 H N 1.194 120.185 119.070 -0.130 0.000 2.790 360 H HA 0.397 4.953 4.556 -0.000 0.000 0.358 360 H C -0.058 175.137 175.328 -0.222 0.000 1.103 360 H CA 0.700 56.619 56.048 -0.216 0.000 1.426 360 H CB 0.889 30.454 29.762 -0.327 0.000 1.424 360 H HN 0.427 nan 8.280 nan 0.000 0.599 361 V N 1.538 121.261 119.914 -0.319 0.000 2.583 361 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 361 V C -0.122 175.687 176.094 -0.475 0.000 1.051 361 V CA -0.715 61.390 62.300 -0.324 0.000 1.010 361 V CB 0.047 31.744 31.823 -0.210 0.000 0.988 361 V HN 0.745 nan 8.190 nan 0.000 0.478 362 H N 2.436 121.256 119.070 -0.416 0.000 2.505 362 H HA 0.467 5.023 4.556 -0.000 0.000 0.351 362 H C 0.041 175.179 175.328 -0.318 0.000 1.151 362 H CA 0.171 56.015 56.048 -0.340 0.000 1.339 362 H CB 0.930 30.517 29.762 -0.291 0.000 1.483 362 H HN 0.938 nan 8.280 nan 0.000 0.558 363 D N 1.121 121.431 120.400 -0.149 0.000 2.268 363 D HA 0.010 4.650 4.640 -0.000 0.000 0.249 363 D C 0.844 177.054 176.300 -0.149 0.000 1.008 363 D CA -0.409 53.469 54.000 -0.203 0.000 0.939 363 D CB 1.435 42.149 40.800 -0.143 0.000 1.170 363 D HN 0.767 nan 8.370 nan 0.000 0.468 364 E N 1.449 121.513 120.200 -0.226 0.000 2.204 364 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 364 E C 0.647 176.815 176.600 -0.721 0.000 0.990 364 E CA 1.379 57.466 56.400 -0.522 0.000 0.821 364 E CB 0.141 29.406 29.700 -0.724 0.000 0.750 364 E HN 0.529 nan 8.360 nan 0.000 0.477 365 F N -1.170 118.795 119.950 0.025 0.000 2.784 365 F HA 0.336 4.863 4.527 -0.000 0.000 0.316 365 F C 0.741 176.563 175.800 0.037 0.000 1.026 365 F CA -0.551 57.468 58.000 0.033 0.000 1.188 365 F CB 0.610 39.631 39.000 0.036 0.000 0.999 365 F HN -0.344 nan 8.300 nan 0.000 0.605 366 R N 0.142 120.755 120.500 0.188 0.000 2.668 366 R HA 0.637 4.977 4.340 -0.000 0.000 0.279 366 R C -0.808 175.542 176.300 0.083 0.000 0.976 366 R CA -0.405 55.772 56.100 0.129 0.000 0.978 366 R CB 1.645 32.016 30.300 0.117 0.000 1.133 366 R HN -0.179 nan 8.270 nan 0.000 0.484 367 T N 1.334 115.933 114.554 0.074 0.000 2.809 367 T HA 0.389 4.738 4.350 -0.000 0.000 0.284 367 T C -0.165 174.542 174.700 0.011 0.000 0.992 367 T CA -0.647 61.488 62.100 0.060 0.000 0.957 367 T CB 1.647 70.561 68.868 0.078 0.000 0.942 367 T HN 0.724 nan 8.240 nan 0.000 0.439 368 A N 2.726 125.513 122.820 -0.055 0.000 2.547 368 A HA 0.598 4.918 4.320 -0.000 0.000 0.233 368 A C 0.480 178.017 177.584 -0.078 0.000 1.067 368 A CA -0.070 51.889 52.037 -0.129 0.000 0.763 368 A CB -0.154 18.615 19.000 -0.384 0.000 1.007 368 A HN 1.239 nan 8.150 nan 0.000 0.506 369 A N 0.947 123.778 122.820 0.017 0.000 2.574 369 A HA 0.607 4.926 4.320 -0.000 0.000 0.297 369 A C -1.128 176.525 177.584 0.116 0.000 1.062 369 A CA -0.400 51.672 52.037 0.058 0.000 0.686 369 A CB 1.402 20.421 19.000 0.033 0.000 1.285 369 A HN 1.406 nan 8.150 nan 0.000 0.403 370 V N 2.032 122.013 119.914 0.113 0.000 2.350 370 V HA 0.547 4.667 4.120 -0.000 0.000 0.285 370 V C -0.283 175.760 176.094 -0.085 0.000 1.014 370 V CA -0.233 62.090 62.300 0.038 0.000 0.831 370 V CB 1.019 32.925 31.823 0.138 0.000 1.000 370 V HN 0.929 nan 8.190 nan 0.000 0.433 371 E N 2.425 122.469 120.200 -0.261 0.000 2.317 371 E HA 0.852 5.202 4.350 -0.000 0.000 0.270 371 E C -0.016 176.229 176.600 -0.592 0.000 0.885 371 E CA -0.621 55.601 56.400 -0.298 0.000 0.760 371 E CB 2.926 32.614 29.700 -0.021 0.000 1.227 371 E HN 0.862 nan 8.360 nan 0.000 0.434 372 G N 1.430 109.755 108.800 -0.791 0.000 2.428 372 G HA2 0.374 4.334 3.960 -0.000 0.000 0.304 372 G HA3 0.374 4.334 3.960 -0.000 0.000 0.304 372 G C -2.912 171.751 174.900 -0.395 0.000 1.303 372 G CA -0.742 43.858 45.100 -0.832 0.000 0.825 372 G HN 0.387 nan 8.290 nan 0.000 0.484 373 P HA 0.704 nan 4.420 nan 0.000 0.279 373 P C -1.427 175.619 177.300 -0.423 0.000 1.252 373 P CA -0.345 62.667 63.100 -0.146 0.000 0.811 373 P CB 1.231 33.016 31.700 0.141 0.000 1.035 374 F N -0.757 119.223 119.950 0.050 0.000 2.556 374 F HA 0.362 4.888 4.527 -0.001 0.000 0.327 374 F C 0.217 176.062 175.800 0.076 0.000 1.059 374 F CA -1.052 56.995 58.000 0.078 0.000 0.953 374 F CB 1.771 40.862 39.000 0.151 0.000 1.227 374 F HN -0.065 nan 8.300 nan 0.000 0.478 375 V N 1.595 121.645 119.914 0.227 0.000 2.348 375 V HA 0.409 4.529 4.120 -0.000 0.000 0.270 375 V C -0.478 175.683 176.094 0.112 0.000 1.037 375 V CA -0.281 62.102 62.300 0.138 0.000 0.872 375 V CB 0.854 32.731 31.823 0.090 0.000 1.002 375 V HN 0.789 nan 8.190 nan 0.000 0.464 376 T N 6.573 121.182 114.554 0.092 0.000 2.890 376 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 376 T C -0.300 174.425 174.700 0.042 0.000 0.993 376 T CA -0.418 61.708 62.100 0.045 0.000 0.979 376 T CB 1.029 69.915 68.868 0.031 0.000 0.967 376 T HN 0.310 nan 8.240 nan 0.000 0.441 377 L N 2.621 123.858 121.223 0.025 0.000 2.418 377 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 377 L C 0.276 177.157 176.870 0.018 0.000 1.143 377 L CA -0.507 54.347 54.840 0.023 0.000 0.809 377 L CB 0.299 42.367 42.059 0.015 0.000 1.124 377 L HN 0.675 nan 8.230 nan 0.000 0.456 378 D N 1.321 121.733 120.400 0.021 0.000 2.870 378 D HA -0.220 4.420 4.640 -0.000 0.000 0.228 378 D C 1.049 177.362 176.300 0.022 0.000 1.147 378 D CA 0.809 54.819 54.000 0.017 0.000 0.757 378 D CB -0.749 40.054 40.800 0.006 0.000 1.091 378 D HN 0.608 nan 8.370 nan 0.000 0.429 379 M N -0.427 119.193 119.600 0.034 0.000 2.279 379 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 379 M C 1.776 178.104 176.300 0.047 0.000 1.062 379 M CA 1.575 56.900 55.300 0.042 0.000 1.099 379 M CB -0.068 32.565 32.600 0.055 0.000 1.394 379 M HN -0.000 nan 8.290 nan 0.000 0.426 380 E N 0.524 120.749 120.200 0.041 0.000 2.153 380 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 380 E C 1.294 177.914 176.600 0.032 0.000 0.988 380 E CA 1.087 57.511 56.400 0.039 0.000 0.811 380 E CB -0.518 29.200 29.700 0.029 0.000 0.746 380 E HN 0.418 nan 8.360 nan 0.000 0.466 381 D N -0.313 120.100 120.400 0.022 0.000 2.350 381 D HA -0.079 4.560 4.640 -0.000 0.000 0.216 381 D C 1.035 177.349 176.300 0.025 0.000 0.968 381 D CA 0.564 54.571 54.000 0.012 0.000 0.894 381 D CB -0.281 40.519 40.800 -0.001 0.000 0.909 381 D HN 0.267 nan 8.370 nan 0.000 0.520 382 c N 0.525 119.150 118.600 0.042 0.000 2.468 382 c HA 0.208 4.778 4.570 -0.000 0.000 0.277 382 c C 1.652 175.805 174.090 0.104 0.000 1.400 382 c CA -0.265 56.100 56.329 0.061 0.000 1.770 382 c CB -0.957 41.598 42.510 0.076 0.000 1.905 382 c HN 0.233 nan 8.230 nan 0.000 0.519 383 G N -0.880 107.981 108.800 0.102 0.000 2.432 383 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 383 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 383 G C -0.914 174.085 174.900 0.165 0.000 1.238 383 G CA 0.027 45.211 45.100 0.141 0.000 0.838 383 G HN 0.412 nan 8.290 nan 0.000 0.547 384 Y N 2.063 122.427 120.300 0.107 0.000 2.304 384 Y HA 0.369 4.918 4.550 -0.000 0.000 0.328 384 Y C 0.468 176.426 175.900 0.096 0.000 1.123 384 Y CA -0.333 57.838 58.100 0.118 0.000 1.218 384 Y CB 0.916 39.493 38.460 0.195 0.000 1.207 384 Y HN 0.654 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.312 118.700 -0.646 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.777 53.050 -0.455 0.000 0.885 385 N CB 0.000 38.339 38.487 -0.246 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667