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 1jdv_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXXXXXELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 3 P HA 0.029 nan 4.420 nan 0.000 0.264 3 P C 0.534 177.815 177.300 -0.032 0.000 1.183 3 P CA -0.286 62.819 63.100 0.009 0.000 0.763 3 P CB 0.663 32.369 31.700 0.011 0.000 0.807 4 V N -1.335 118.533 119.914 -0.077 0.000 3.477 4 V HA 0.193 4.313 4.120 0.000 0.000 0.297 4 V C 0.694 176.559 176.094 -0.381 0.000 1.433 4 V CA 0.609 62.773 62.300 -0.226 0.000 1.052 4 V CB -0.783 30.862 31.823 -0.297 0.000 0.895 4 V HN 0.502 nan 8.190 nan 0.000 0.438 5 H N 0.326 119.345 119.070 -0.086 0.000 2.373 5 H HA 0.503 5.059 4.556 0.000 0.000 0.290 5 H C 0.143 175.407 175.328 -0.107 0.000 0.989 5 H CA 0.210 56.183 56.048 -0.125 0.000 1.250 5 H CB 0.435 30.035 29.762 -0.270 0.000 1.477 5 H HN 0.332 nan 8.280 nan 0.000 0.551 6 I N 2.724 123.302 120.570 0.012 0.000 2.291 6 I HA 0.044 4.214 4.170 0.000 0.000 0.292 6 I C -0.216 175.900 176.117 -0.003 0.000 1.064 6 I CA 0.381 61.679 61.300 -0.004 0.000 1.269 6 I CB 0.790 38.773 38.000 -0.028 0.000 1.418 6 I HN 0.228 nan 8.210 nan 0.000 0.485 7 L N 6.630 127.852 121.223 -0.001 0.000 2.968 7 L HA 0.466 4.806 4.340 0.000 0.000 0.235 7 L C 0.792 177.656 176.870 -0.011 0.000 1.323 7 L CA -0.311 54.523 54.840 -0.010 0.000 1.159 7 L CB -0.632 41.421 42.059 -0.011 0.000 1.523 7 L HN 0.628 nan 8.230 nan 0.000 0.468 8 A N 0.231 123.045 122.820 -0.010 0.000 2.293 8 A HA 0.625 4.945 4.320 0.000 0.000 0.302 8 A C -0.003 177.575 177.584 -0.009 0.000 1.119 8 A CA -0.577 51.452 52.037 -0.012 0.000 0.823 8 A CB 0.811 19.803 19.000 -0.014 0.000 1.097 8 A HN 0.217 nan 8.150 nan 0.000 0.491 9 K N 1.189 121.584 120.400 -0.008 0.000 2.154 9 K HA 0.271 4.591 4.320 0.000 0.000 0.264 9 K C 0.351 176.948 176.600 -0.005 0.000 1.008 9 K CA -0.287 55.996 56.287 -0.006 0.000 0.937 9 K CB 0.629 33.126 32.500 -0.005 0.000 1.002 9 K HN 0.682 nan 8.250 nan 0.000 0.469 10 K N 0.417 120.816 120.400 -0.003 0.000 2.414 10 K HA 0.106 4.426 4.320 0.000 0.000 0.272 10 K C 0.689 177.287 176.600 -0.003 0.000 0.993 10 K CA 1.107 57.393 56.287 -0.002 0.000 0.964 10 K CB 0.041 32.541 32.500 0.001 0.000 0.925 10 K HN 0.683 nan 8.250 nan 0.000 0.487 11 G N 2.720 111.517 108.800 -0.005 0.000 2.217 11 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 11 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 11 G C 0.542 175.439 174.900 -0.004 0.000 0.990 11 G CA 0.458 45.555 45.100 -0.005 0.000 0.627 11 G HN 0.765 nan 8.290 nan 0.000 0.522 12 E N -0.606 119.591 120.200 -0.005 0.000 2.472 12 E HA 0.336 4.686 4.350 0.000 0.000 0.196 12 E C 0.143 176.741 176.600 -0.004 0.000 1.033 12 E CA 0.231 56.630 56.400 -0.003 0.000 0.886 12 E CB 0.980 30.677 29.700 -0.005 0.000 0.944 12 E HN 0.318 nan 8.360 nan 0.000 0.492 13 V N 1.591 121.499 119.914 -0.009 0.000 2.448 13 V HA 0.440 4.560 4.120 0.000 0.000 0.295 13 V C 0.132 176.207 176.094 -0.030 0.000 1.025 13 V CA -0.779 61.512 62.300 -0.015 0.000 0.859 13 V CB 1.411 33.225 31.823 -0.016 0.000 0.988 13 V HN 0.125 nan 8.190 nan 0.000 0.431 14 A N 3.334 126.132 122.820 -0.036 0.000 2.296 14 A HA 0.409 4.729 4.320 0.000 0.000 0.264 14 A C 1.013 178.535 177.584 -0.103 0.000 1.097 14 A CA -0.112 51.893 52.037 -0.053 0.000 0.811 14 A CB 0.241 19.217 19.000 -0.040 0.000 1.072 14 A HN 0.920 nan 8.150 nan 0.000 0.495 15 E N -0.171 119.964 120.200 -0.109 0.000 2.152 15 E HA -0.081 4.269 4.350 0.000 0.000 0.192 15 E C 0.078 176.530 176.600 -0.246 0.000 0.983 15 E CA 0.694 56.996 56.400 -0.163 0.000 0.818 15 E CB 0.048 29.682 29.700 -0.110 0.000 0.758 15 E HN 0.522 nan 8.360 nan 0.000 0.467 16 R N 0.978 121.371 120.500 -0.179 0.000 2.265 16 R HA 0.375 4.715 4.340 0.000 0.000 0.319 16 R C -1.005 175.195 176.300 -0.168 0.000 1.006 16 R CA -0.318 55.671 56.100 -0.185 0.000 0.880 16 R CB 1.802 32.039 30.300 -0.104 0.000 1.077 16 R HN -0.149 nan 8.270 nan 0.000 0.454 17 V N 4.560 124.354 119.914 -0.201 0.000 2.686 17 V HA 0.307 4.427 4.120 0.000 0.000 0.306 17 V C -0.559 175.562 176.094 0.044 0.000 1.065 17 V CA -0.889 61.373 62.300 -0.063 0.000 0.894 17 V CB 2.210 34.022 31.823 -0.018 0.000 1.004 17 V HN 0.640 nan 8.190 nan 0.000 0.424 18 L N 6.220 127.479 121.223 0.060 0.000 2.257 18 L HA 0.708 5.048 4.340 0.000 0.000 0.290 18 L C -0.344 176.616 176.870 0.150 0.000 1.044 18 L CA -0.547 54.345 54.840 0.087 0.000 0.810 18 L CB 1.338 43.411 42.059 0.023 0.000 1.193 18 L HN 0.692 nan 8.230 nan 0.000 0.425 19 V N 4.611 124.649 119.914 0.206 0.000 2.435 19 V HA 0.745 4.865 4.120 0.000 0.000 0.290 19 V C -0.300 175.923 176.094 0.215 0.000 1.030 19 V CA -0.478 61.962 62.300 0.234 0.000 0.881 19 V CB 1.420 33.421 31.823 0.296 0.000 0.983 19 V HN 0.551 nan 8.190 nan 0.000 0.445 20 V N 2.102 122.042 119.914 0.043 0.000 2.823 20 V HA 0.890 5.010 4.120 0.000 0.000 0.312 20 V C 0.959 176.685 176.094 -0.614 0.000 1.072 20 V CA 0.259 62.474 62.300 -0.141 0.000 0.937 20 V CB 1.423 33.227 31.823 -0.031 0.000 1.013 20 V HN 0.990 nan 8.190 nan 0.000 0.430 21 G N 1.275 109.640 108.800 -0.724 0.000 2.403 21 G HA2 -0.067 3.893 3.960 0.000 0.000 0.216 21 G HA3 -0.067 3.893 3.960 0.000 0.000 0.216 21 G C 0.389 175.086 174.900 -0.340 0.000 1.154 21 G CA 0.877 45.532 45.100 -0.742 0.000 0.784 21 G HN 0.839 nan 8.290 nan 0.000 0.538 22 D N 0.198 120.462 120.400 -0.225 0.000 2.316 22 D HA 0.301 4.941 4.640 0.000 0.000 0.245 22 D C -1.362 174.872 176.300 -0.111 0.000 1.171 22 D CA -2.456 51.453 54.000 -0.150 0.000 0.856 22 D CB 1.849 42.581 40.800 -0.114 0.000 1.090 22 D HN -0.066 nan 8.370 nan 0.000 0.476 23 P HA -0.084 nan 4.420 nan 0.000 0.216 23 P C 1.293 178.592 177.300 -0.001 0.000 1.153 23 P CA 1.286 64.352 63.100 -0.057 0.000 0.858 23 P CB 0.206 31.850 31.700 -0.093 0.000 0.789 24 G N -0.413 108.371 108.800 -0.027 0.000 2.422 24 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 24 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 24 G C 1.749 176.642 174.900 -0.013 0.000 1.146 24 G CA 0.522 45.614 45.100 -0.014 0.000 0.769 24 G HN 0.227 nan 8.290 nan 0.000 0.547 25 R N 0.382 120.868 120.500 -0.023 0.000 2.090 25 R HA 0.112 4.452 4.340 0.000 0.000 0.228 25 R C 2.854 179.157 176.300 0.005 0.000 1.110 25 R CA 1.182 57.272 56.100 -0.015 0.000 0.973 25 R CB -0.283 29.997 30.300 -0.033 0.000 0.869 25 R HN 0.281 nan 8.270 nan 0.000 0.440 26 A N 1.081 123.919 122.820 0.031 0.000 1.902 26 A HA -0.215 4.105 4.320 0.000 0.000 0.217 26 A C 2.152 179.727 177.584 -0.014 0.000 1.181 26 A CA 1.576 53.664 52.037 0.086 0.000 0.623 26 A CB -0.515 18.600 19.000 0.192 0.000 0.818 26 A HN 0.378 nan 8.150 nan 0.000 0.443 27 R N -0.818 119.681 120.500 -0.003 0.000 2.066 27 R HA -0.105 4.235 4.340 0.000 0.000 0.232 27 R C 2.048 178.216 176.300 -0.221 0.000 1.131 27 R CA 1.640 57.623 56.100 -0.194 0.000 0.955 27 R CB -0.443 29.860 30.300 0.005 0.000 0.851 27 R HN 0.428 nan 8.270 nan 0.000 0.432 28 L N 0.861 122.025 121.223 -0.099 0.000 2.017 28 L HA -0.085 4.255 4.340 0.000 0.000 0.208 28 L C 1.814 178.638 176.870 -0.076 0.000 1.073 28 L CA 1.738 56.535 54.840 -0.071 0.000 0.745 28 L CB -0.394 41.649 42.059 -0.027 0.000 0.894 28 L HN 0.272 nan 8.230 nan 0.000 0.432 29 L N -0.369 120.818 121.223 -0.061 0.000 2.376 29 L HA -0.090 4.250 4.340 0.000 0.000 0.219 29 L C 2.512 179.323 176.870 -0.099 0.000 1.133 29 L CA 0.993 55.807 54.840 -0.042 0.000 0.816 29 L CB -0.708 41.361 42.059 0.017 0.000 0.933 29 L HN 0.519 nan 8.230 nan 0.000 0.449 30 S N -1.246 114.321 115.700 -0.221 0.000 2.474 30 S HA -0.147 4.323 4.470 0.000 0.000 0.235 30 S C 1.910 176.407 174.600 -0.172 0.000 0.997 30 S CA 1.183 59.210 58.200 -0.288 0.000 0.949 30 S CB -0.793 61.928 63.200 -0.799 0.000 0.766 30 S HN 0.559 nan 8.310 nan 0.000 0.517 31 T N -0.109 114.363 114.554 -0.136 0.000 3.163 31 T HA 0.241 4.591 4.350 0.000 0.000 0.260 31 T C 1.362 176.051 174.700 -0.019 0.000 1.156 31 T CA 0.359 62.417 62.100 -0.071 0.000 1.072 31 T CB -0.569 68.265 68.868 -0.057 0.000 0.937 31 T HN 0.451 nan 8.240 nan 0.000 0.528 32 L N -0.251 120.971 121.223 -0.003 0.000 2.554 32 L HA 0.420 4.760 4.340 0.000 0.000 0.225 32 L C 0.755 177.710 176.870 0.142 0.000 1.104 32 L CA -0.051 54.828 54.840 0.066 0.000 0.866 32 L CB -0.082 42.007 42.059 0.050 0.000 1.047 32 L HN 0.256 nan 8.230 nan 0.000 0.468 33 L N -0.067 121.206 121.223 0.083 0.000 2.399 33 L HA 0.261 4.601 4.340 0.000 0.000 0.265 33 L C 0.063 176.975 176.870 0.070 0.000 1.089 33 L CA -0.470 54.441 54.840 0.118 0.000 0.802 33 L CB 0.812 42.914 42.059 0.071 0.000 1.180 33 L HN 0.079 nan 8.230 nan 0.000 0.454 34 Q N 1.327 121.166 119.800 0.065 0.000 2.279 34 Q HA 0.127 4.467 4.340 0.000 0.000 0.256 34 Q C -0.158 175.860 176.000 0.030 0.000 0.937 34 Q CA -0.395 55.424 55.803 0.027 0.000 0.933 34 Q CB 0.653 29.394 28.738 0.006 0.000 1.189 34 Q HN 0.501 nan 8.270 nan 0.000 0.417 35 N N 1.638 120.352 118.700 0.023 0.000 2.688 35 N HA -0.121 4.619 4.740 0.000 0.000 0.258 35 N C -2.710 172.827 175.510 0.045 0.000 1.016 35 N CA 0.000 53.067 53.050 0.028 0.000 0.747 35 N CB -0.513 37.987 38.487 0.022 0.000 0.895 35 N HN 0.346 nan 8.380 nan 0.000 0.543 36 P HA 0.180 nan 4.420 nan 0.000 0.271 36 P C -0.448 176.931 177.300 0.132 0.000 1.216 36 P CA 0.313 63.467 63.100 0.090 0.000 0.771 36 P CB 0.631 32.357 31.700 0.043 0.000 0.864 37 K N 2.392 122.890 120.400 0.163 0.000 2.371 37 K HA 0.405 4.725 4.320 0.000 0.000 0.251 37 K C -0.853 175.830 176.600 0.139 0.000 0.934 37 K CA -1.096 55.270 56.287 0.133 0.000 0.798 37 K CB 2.072 34.612 32.500 0.068 0.000 1.204 37 K HN 0.294 nan 8.250 nan 0.000 0.427 38 L N 3.160 124.418 121.223 0.058 0.000 2.342 38 L HA 0.134 4.474 4.340 0.000 0.000 0.285 38 L C 1.103 177.894 176.870 -0.131 0.000 1.095 38 L CA 0.510 55.239 54.840 -0.184 0.000 0.843 38 L CB 0.403 42.353 42.059 -0.180 0.000 1.201 38 L HN 0.815 nan 8.230 nan 0.000 0.445 39 T N 0.811 115.280 114.554 -0.142 0.000 3.081 39 T HA 0.231 4.581 4.350 0.000 0.000 0.250 39 T C 0.585 175.239 174.700 -0.077 0.000 1.100 39 T CA 0.236 62.290 62.100 -0.076 0.000 1.038 39 T CB -0.363 68.480 68.868 -0.042 0.000 0.962 39 T HN 0.557 nan 8.240 nan 0.000 0.516 40 N N 0.498 119.126 118.700 -0.119 0.000 2.710 40 N HA 0.221 4.961 4.740 0.000 0.000 0.257 40 N C -0.460 174.999 175.510 -0.085 0.000 1.140 40 N CA -0.519 52.489 53.050 -0.070 0.000 0.953 40 N CB 1.574 40.046 38.487 -0.026 0.000 1.664 40 N HN 0.286 nan 8.380 nan 0.000 0.497 41 E N 0.947 121.126 120.200 -0.035 0.000 2.702 41 E HA 0.147 4.497 4.350 0.000 0.000 0.225 41 E C -0.640 175.980 176.600 0.034 0.000 0.942 41 E CA -0.461 55.925 56.400 -0.022 0.000 1.210 41 E CB -0.050 29.626 29.700 -0.041 0.000 1.143 41 E HN 0.433 nan 8.360 nan 0.000 0.544 42 N N 2.228 120.963 118.700 0.059 0.000 2.412 42 N HA -0.034 4.706 4.740 0.000 0.000 0.258 42 N C -0.084 175.545 175.510 0.198 0.000 1.236 42 N CA 0.577 53.681 53.050 0.090 0.000 0.882 42 N CB 0.251 38.776 38.487 0.064 0.000 1.066 42 N HN 0.252 nan 8.380 nan 0.000 0.465 43 R N 2.183 122.783 120.500 0.167 0.000 3.863 43 R HA -0.229 4.111 4.340 0.000 0.000 0.313 43 R C 0.937 177.304 176.300 0.112 0.000 1.202 43 R CA 0.802 57.041 56.100 0.231 0.000 0.852 43 R CB -1.966 28.600 30.300 0.443 0.000 1.292 43 R HN 1.025 nan 8.270 nan 0.000 0.519 44 G N -0.912 107.899 108.800 0.018 0.000 2.179 44 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 44 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 44 G C 0.091 174.852 174.900 -0.232 0.000 0.977 44 G CA 0.310 45.324 45.100 -0.144 0.000 0.641 44 G HN 0.283 nan 8.290 nan 0.000 0.533 45 F N 2.234 122.177 119.950 -0.013 0.000 2.619 45 F HA 0.469 4.996 4.527 0.000 0.000 0.350 45 F C 1.359 177.132 175.800 -0.046 0.000 1.259 45 F CA -0.454 57.535 58.000 -0.019 0.000 1.204 45 F CB 0.087 39.086 39.000 -0.002 0.000 1.556 45 F HN 0.020 nan 8.300 nan 0.000 0.650 46 L N 2.998 124.233 121.223 0.020 0.000 2.513 46 L HA 0.207 4.547 4.340 0.000 0.000 0.272 46 L C -0.091 176.730 176.870 -0.082 0.000 1.187 46 L CA -0.273 54.519 54.840 -0.080 0.000 0.895 46 L CB 0.152 42.178 42.059 -0.056 0.000 1.147 46 L HN 0.118 nan 8.230 nan 0.000 0.483 47 V N 4.066 123.848 119.914 -0.219 0.000 2.531 47 V HA 0.409 4.529 4.120 0.000 0.000 0.301 47 V C -0.801 175.118 176.094 -0.292 0.000 1.034 47 V CA -0.633 61.593 62.300 -0.125 0.000 0.865 47 V CB 1.618 33.416 31.823 -0.041 0.000 0.995 47 V HN 0.398 nan 8.190 nan 0.000 0.424 48 Y N 1.547 121.865 120.300 0.029 0.000 2.393 48 Y HA 0.684 5.234 4.550 0.000 0.000 0.341 48 Y C 0.532 176.443 175.900 0.017 0.000 0.988 48 Y CA -0.640 57.473 58.100 0.022 0.000 1.078 48 Y CB 2.494 40.965 38.460 0.019 0.000 1.203 48 Y HN 0.517 nan 8.280 nan 0.000 0.453 49 T N 2.113 116.764 114.554 0.161 0.000 2.841 49 T HA 0.742 5.092 4.350 0.000 0.000 0.285 49 T C -0.030 174.725 174.700 0.092 0.000 0.991 49 T CA -0.692 61.465 62.100 0.095 0.000 0.966 49 T CB 1.425 70.323 68.868 0.050 0.000 0.962 49 T HN 0.968 nan 8.240 nan 0.000 0.438 50 G N 2.193 111.038 108.800 0.075 0.000 2.753 50 G HA2 0.661 4.621 3.960 0.000 0.000 0.303 50 G HA3 0.661 4.621 3.960 0.000 0.000 0.303 50 G C -1.731 173.207 174.900 0.064 0.000 1.242 50 G CA -0.662 44.478 45.100 0.067 0.000 0.810 50 G HN 0.440 nan 8.290 nan 0.000 0.515 51 K N -0.752 119.690 120.400 0.070 0.000 2.267 51 K HA 0.648 4.968 4.320 0.000 0.000 0.246 51 K C -2.065 174.621 176.600 0.144 0.000 0.954 51 K CA -0.708 55.624 56.287 0.076 0.000 0.824 51 K CB 2.482 35.002 32.500 0.034 0.000 1.167 51 K HN 0.575 nan 8.250 nan 0.000 0.431 52 Y N 1.273 121.561 120.300 -0.020 0.000 2.333 52 Y HA 0.102 4.652 4.550 0.000 0.000 0.319 52 Y C -0.765 175.117 175.900 -0.029 0.000 1.200 52 Y CA -0.547 57.537 58.100 -0.027 0.000 1.084 52 Y CB 0.934 39.375 38.460 -0.032 0.000 1.268 52 Y HN 0.736 nan 8.280 nan 0.000 0.422 53 N N 3.979 122.484 118.700 -0.325 0.000 2.725 53 N HA -0.180 4.560 4.740 0.000 0.000 0.251 53 N C 0.786 176.260 175.510 -0.060 0.000 1.031 53 N CA 1.838 54.776 53.050 -0.187 0.000 0.720 53 N CB -1.113 37.320 38.487 -0.089 0.000 0.930 53 N HN 1.490 nan 8.380 nan 0.000 0.543 54 G N -1.132 107.634 108.800 -0.056 0.000 2.258 54 G HA2 -0.319 3.641 3.960 0.000 0.000 0.274 54 G HA3 -0.319 3.641 3.960 0.000 0.000 0.274 54 G C -0.138 174.762 174.900 0.000 0.000 1.021 54 G CA 0.988 46.073 45.100 -0.025 0.000 0.798 54 G HN 0.623 nan 8.290 nan 0.000 0.507 55 E N -0.538 119.677 120.200 0.025 0.000 2.293 55 E HA 0.631 4.981 4.350 0.000 0.000 0.270 55 E C 0.000 176.626 176.600 0.043 0.000 0.879 55 E CA -0.412 56.007 56.400 0.033 0.000 0.756 55 E CB 1.206 30.933 29.700 0.045 0.000 1.208 55 E HN 0.061 nan 8.360 nan 0.000 0.428 56 T N 2.250 116.817 114.554 0.022 0.000 2.832 56 T HA 0.509 4.859 4.350 0.000 0.000 0.296 56 T C -0.514 174.194 174.700 0.013 0.000 0.968 56 T CA -0.415 61.698 62.100 0.021 0.000 1.107 56 T CB 0.281 69.153 68.868 0.007 0.000 0.916 56 T HN 0.353 nan 8.240 nan 0.000 0.517 57 V N 0.510 120.437 119.914 0.023 0.000 3.049 57 V HA 0.875 4.995 4.120 0.000 0.000 0.309 57 V C -0.512 175.592 176.094 0.017 0.000 1.148 57 V CA -0.912 61.390 62.300 0.003 0.000 0.990 57 V CB 2.348 34.165 31.823 -0.009 0.000 1.039 57 V HN 0.735 nan 8.190 nan 0.000 0.430 58 S N 2.746 118.451 115.700 0.008 0.000 2.568 58 S HA 0.817 5.287 4.470 0.000 0.000 0.302 58 S C -0.600 174.037 174.600 0.060 0.000 1.082 58 S CA -0.591 57.635 58.200 0.044 0.000 1.009 58 S CB 1.551 64.770 63.200 0.031 0.000 1.069 58 S HN 0.733 nan 8.310 nan 0.000 0.500 59 I N 2.134 122.772 120.570 0.113 0.000 2.410 59 I HA 0.608 4.778 4.170 0.000 0.000 0.286 59 I C -0.217 175.998 176.117 0.164 0.000 1.009 59 I CA -0.506 60.873 61.300 0.130 0.000 1.111 59 I CB 1.477 39.556 38.000 0.131 0.000 1.262 59 I HN 0.666 nan 8.210 nan 0.000 0.443 60 A N 4.209 127.114 122.820 0.141 0.000 2.365 60 A HA 0.782 5.102 4.320 0.000 0.000 0.318 60 A C -0.325 177.333 177.584 0.123 0.000 1.091 60 A CA -0.518 51.600 52.037 0.134 0.000 0.763 60 A CB 1.364 20.442 19.000 0.131 0.000 1.248 60 A HN 0.573 nan 8.150 nan 0.000 0.442 61 T N 1.581 116.208 114.554 0.122 0.000 2.817 61 T HA 0.408 4.758 4.350 0.000 0.000 0.293 61 T C 0.622 175.455 174.700 0.222 0.000 0.964 61 T CA 0.378 62.514 62.100 0.060 0.000 1.085 61 T CB 0.362 69.234 68.868 0.006 0.000 0.921 61 T HN 0.848 nan 8.240 nan 0.000 0.502 62 H N 0.240 119.408 119.070 0.162 0.000 2.893 62 H HA 0.538 5.094 4.556 0.000 0.000 0.270 62 H C 0.974 176.441 175.328 0.232 0.000 1.095 62 H CA -0.254 55.922 56.048 0.213 0.000 1.186 62 H CB -0.298 29.495 29.762 0.052 0.000 1.562 62 H HN 0.938 nan 8.280 nan 0.000 0.536 63 G N 0.799 109.668 108.800 0.115 0.000 2.697 63 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 63 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 63 G C -0.452 174.549 174.900 0.168 0.000 1.346 63 G CA -0.127 45.005 45.100 0.052 0.000 0.887 63 G HN 0.419 nan 8.290 nan 0.000 0.569 64 I N 1.902 122.518 120.570 0.076 0.000 2.359 64 I HA 0.599 4.769 4.170 0.000 0.000 0.294 64 I C 0.919 177.063 176.117 0.046 0.000 0.987 64 I CA 0.558 61.892 61.300 0.057 0.000 1.225 64 I CB 1.045 39.036 38.000 -0.016 0.000 1.366 64 I HN 2.029 nan 8.210 nan 0.000 0.466 65 G N 3.648 112.459 108.800 0.019 0.000 2.663 65 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 65 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 65 G C 0.519 175.379 174.900 -0.067 0.000 1.246 65 G CA -0.460 44.628 45.100 -0.020 0.000 0.795 65 G HN 0.959 nan 8.290 nan 0.000 0.627 66 G N 0.591 109.338 108.800 -0.090 0.000 2.491 66 G HA2 -0.003 3.957 3.960 0.000 0.000 0.218 66 G HA3 -0.003 3.957 3.960 0.000 0.000 0.218 66 G C 0.151 174.972 174.900 -0.131 0.000 1.180 66 G CA 2.140 47.153 45.100 -0.147 0.000 0.774 66 G HN 0.705 nan 8.290 nan 0.000 0.562 67 P HA -0.075 nan 4.420 nan 0.000 0.216 67 P C 2.280 179.536 177.300 -0.073 0.000 1.150 67 P CA 1.726 64.787 63.100 -0.065 0.000 0.837 67 P CB -0.039 31.640 31.700 -0.035 0.000 0.786 68 S N -1.165 114.512 115.700 -0.039 0.000 2.345 68 S HA -0.110 4.360 4.470 0.000 0.000 0.220 68 S C 1.851 176.419 174.600 -0.052 0.000 1.031 68 S CA 0.782 58.982 58.200 0.000 0.000 0.996 68 S CB -0.962 62.314 63.200 0.128 0.000 0.882 68 S HN -0.014 nan 8.310 nan 0.000 0.445 69 I N 1.161 121.677 120.570 -0.090 0.000 2.361 69 I HA -0.129 4.041 4.170 0.000 0.000 0.251 69 I C 2.359 178.351 176.117 -0.208 0.000 1.133 69 I CA 1.172 62.355 61.300 -0.195 0.000 1.413 69 I CB -0.463 37.278 38.000 -0.432 0.000 1.073 69 I HN 0.398 nan 8.210 nan 0.000 0.424 70 A N 1.098 123.816 122.820 -0.171 0.000 1.883 70 A HA -0.226 4.094 4.320 0.000 0.000 0.217 70 A C 2.227 179.756 177.584 -0.091 0.000 1.186 70 A CA 1.828 53.796 52.037 -0.115 0.000 0.624 70 A CB -0.879 18.098 19.000 -0.039 0.000 0.822 70 A HN 0.510 nan 8.150 nan 0.000 0.444 71 I N -0.511 119.968 120.570 -0.151 0.000 2.179 71 I HA -0.221 3.949 4.170 0.000 0.000 0.242 71 I C 2.384 178.347 176.117 -0.257 0.000 1.088 71 I CA 1.261 62.423 61.300 -0.230 0.000 1.357 71 I CB -0.270 37.462 38.000 -0.447 0.000 1.051 71 I HN 0.174 nan 8.210 nan 0.000 0.409 72 V N 1.040 120.777 119.914 -0.294 0.000 2.295 72 V HA -0.285 3.836 4.120 0.000 0.000 0.246 72 V C 2.365 178.324 176.094 -0.226 0.000 1.049 72 V CA 1.712 63.854 62.300 -0.264 0.000 1.024 72 V CB -0.559 31.164 31.823 -0.167 0.000 0.648 72 V HN 0.357 nan 8.190 nan 0.000 0.447 73 L N -0.484 120.556 121.223 -0.304 0.000 2.017 73 L HA -0.160 4.180 4.340 0.000 0.000 0.208 73 L C 2.775 179.418 176.870 -0.378 0.000 1.073 73 L CA 1.544 56.051 54.840 -0.556 0.000 0.745 73 L CB -0.728 40.947 42.059 -0.640 0.000 0.894 73 L HN 0.338 nan 8.230 nan 0.000 0.432 74 E N 0.305 120.464 120.200 -0.069 0.000 2.085 74 E HA -0.243 4.107 4.350 0.000 0.000 0.194 74 E C 2.043 178.670 176.600 0.044 0.000 0.994 74 E CA 1.465 57.938 56.400 0.121 0.000 0.801 74 E CB -0.119 29.671 29.700 0.149 0.000 0.743 74 E HN 0.609 nan 8.360 nan 0.000 0.453 75 E N 0.411 120.597 120.200 -0.023 0.000 2.158 75 E HA -0.060 4.290 4.350 0.000 0.000 0.191 75 E C 2.380 178.970 176.600 -0.017 0.000 0.982 75 E CA 0.295 56.689 56.400 -0.010 0.000 0.823 75 E CB -0.028 29.659 29.700 -0.021 0.000 0.766 75 E HN 0.199 nan 8.360 nan 0.000 0.468 76 L N 0.799 121.996 121.223 -0.043 0.000 2.046 76 L HA -0.157 4.183 4.340 0.000 0.000 0.208 76 L C 2.621 179.487 176.870 -0.006 0.000 1.077 76 L CA 0.978 55.818 54.840 -0.000 0.000 0.747 76 L CB -0.457 41.651 42.059 0.082 0.000 0.896 76 L HN 0.134 nan 8.230 nan 0.000 0.432 77 A N -0.242 122.552 122.820 -0.043 0.000 1.933 77 A HA -0.231 4.089 4.320 0.000 0.000 0.218 77 A C 2.262 179.880 177.584 0.056 0.000 1.175 77 A CA 1.708 53.722 52.037 -0.038 0.000 0.628 77 A CB -0.485 18.491 19.000 -0.040 0.000 0.814 77 A HN 0.366 nan 8.150 nan 0.000 0.444 78 M N -0.811 118.828 119.600 0.066 0.000 2.374 78 M HA 0.009 4.489 4.480 0.000 0.000 0.264 78 M C 1.162 177.483 176.300 0.035 0.000 1.067 78 M CA 0.979 56.318 55.300 0.065 0.000 1.103 78 M CB -0.199 32.436 32.600 0.059 0.000 1.402 78 M HN 0.308 nan 8.290 nan 0.000 0.444 79 L N -1.087 120.146 121.223 0.016 0.000 2.628 79 L HA 0.247 4.587 4.340 0.000 0.000 0.229 79 L C 1.311 178.176 176.870 -0.009 0.000 1.137 79 L CA 0.203 55.044 54.840 0.003 0.000 0.909 79 L CB 0.010 42.068 42.059 -0.003 0.000 1.137 79 L HN 0.555 nan 8.230 nan 0.000 0.470 80 G N -0.488 108.305 108.800 -0.012 0.000 2.284 80 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 80 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 80 G C 0.421 175.270 174.900 -0.085 0.000 0.998 80 G CA -0.205 44.877 45.100 -0.030 0.000 0.651 80 G HN 0.373 nan 8.290 nan 0.000 0.489 81 A N 0.659 123.395 122.820 -0.141 0.000 2.445 81 A HA 0.606 4.926 4.320 0.000 0.000 0.242 81 A C 0.874 178.195 177.584 -0.437 0.000 1.075 81 A CA 1.240 53.076 52.037 -0.334 0.000 0.777 81 A CB 0.171 18.922 19.000 -0.415 0.000 1.013 81 A HN 1.384 nan 8.150 nan 0.000 0.493 82 N N -0.852 117.512 118.700 -0.560 0.000 1.986 82 N HA 0.160 4.900 4.740 0.000 0.000 0.227 82 N C -1.121 174.185 175.510 -0.341 0.000 1.387 82 N CA 0.092 52.939 53.050 -0.339 0.000 0.810 82 N CB 0.433 38.912 38.487 -0.014 0.000 1.140 82 N HN 0.267 nan 8.380 nan 0.000 0.504 83 V N 1.480 121.009 119.914 -0.642 0.000 2.483 83 V HA 0.588 4.708 4.120 0.000 0.000 0.297 83 V C -1.509 174.219 176.094 -0.610 0.000 1.027 83 V CA -0.545 61.529 62.300 -0.376 0.000 0.855 83 V CB 1.012 32.717 31.823 -0.196 0.000 0.995 83 V HN 0.076 nan 8.190 nan 0.000 0.424 84 F N 4.765 124.718 119.950 0.005 0.000 2.556 84 F HA 0.687 5.215 4.527 0.000 0.000 0.314 84 F C -0.135 175.697 175.800 0.054 0.000 1.106 84 F CA -0.684 57.318 58.000 0.002 0.000 0.911 84 F CB 2.007 40.992 39.000 -0.024 0.000 1.190 84 F HN 0.207 nan 8.300 nan 0.000 0.448 85 I N 3.083 123.791 120.570 0.231 0.000 2.439 85 I HA 0.362 4.532 4.170 0.000 0.000 0.285 85 I C -0.410 175.825 176.117 0.197 0.000 1.021 85 I CA -0.694 60.714 61.300 0.180 0.000 1.091 85 I CB 1.951 40.006 38.000 0.091 0.000 1.242 85 I HN 0.587 nan 8.210 nan 0.000 0.439 86 R N 5.461 126.086 120.500 0.208 0.000 2.340 86 R HA 0.234 4.574 4.340 0.000 0.000 0.300 86 R C -1.627 174.843 176.300 0.283 0.000 1.069 86 R CA -0.175 56.058 56.100 0.221 0.000 0.984 86 R CB 0.799 31.183 30.300 0.140 0.000 1.003 86 R HN 0.503 nan 8.270 nan 0.000 0.459 87 Y N 4.256 124.627 120.300 0.117 0.000 2.555 87 Y HA 0.486 5.036 4.550 0.000 0.000 0.326 87 Y C -0.458 175.500 175.900 0.096 0.000 0.984 87 Y CA -0.744 57.419 58.100 0.106 0.000 1.298 87 Y CB 1.083 39.599 38.460 0.093 0.000 1.094 87 Y HN 0.801 nan 8.280 nan 0.000 0.500 88 G N 1.868 110.681 108.800 0.021 0.000 3.209 88 G HA2 0.598 4.558 3.960 0.000 0.000 0.236 88 G HA3 0.598 4.558 3.960 0.000 0.000 0.236 88 G C -0.824 174.006 174.900 -0.117 0.000 1.329 88 G CA -0.613 44.447 45.100 -0.067 0.000 1.015 88 G HN 0.508 nan 8.290 nan 0.000 0.571 89 T N -3.241 111.273 114.554 -0.066 0.000 2.932 89 T HA 0.729 5.079 4.350 0.000 0.000 0.289 89 T C -0.470 174.225 174.700 -0.007 0.000 1.039 89 T CA -0.603 61.467 62.100 -0.050 0.000 1.024 89 T CB 2.030 70.867 68.868 -0.052 0.000 1.090 89 T HN 0.844 nan 8.240 nan 0.000 0.496 90 T N -0.710 113.844 114.554 0.000 0.000 2.802 90 T HA 0.647 4.997 4.350 0.000 0.000 0.311 90 T C -0.756 173.946 174.700 0.003 0.000 1.405 90 T CA -0.401 61.706 62.100 0.010 0.000 1.016 90 T CB 1.338 70.216 68.868 0.016 0.000 1.352 90 T HN 1.184 nan 8.240 nan 0.000 0.498 91 G N 1.514 110.316 108.800 0.004 0.000 2.384 91 G HA2 0.637 4.597 3.960 0.000 0.000 0.316 91 G HA3 0.637 4.597 3.960 0.000 0.000 0.316 91 G C 0.087 174.978 174.900 -0.016 0.000 1.160 91 G CA -0.154 44.940 45.100 -0.009 0.000 0.936 91 G HN 0.994 nan 8.290 nan 0.000 0.455 92 A N 2.427 125.217 122.820 -0.049 0.000 2.477 92 A HA 0.424 4.744 4.320 0.000 0.000 0.246 92 A C 1.047 178.584 177.584 -0.078 0.000 1.078 92 A CA -0.246 51.734 52.037 -0.094 0.000 0.770 92 A CB 0.371 19.274 19.000 -0.163 0.000 1.011 92 A HN 0.747 nan 8.150 nan 0.000 0.494 93 L N 2.331 123.502 121.223 -0.087 0.000 2.640 93 L HA 0.148 4.488 4.340 0.000 0.000 0.230 93 L C -0.005 176.800 176.870 -0.109 0.000 1.123 93 L CA 0.081 54.888 54.840 -0.055 0.000 0.900 93 L CB -0.084 41.968 42.059 -0.012 0.000 1.146 93 L HN 0.650 nan 8.230 nan 0.000 0.484 94 V N -5.331 114.446 119.914 -0.228 0.000 2.769 94 V HA 0.446 4.566 4.120 0.000 0.000 0.312 94 V C -2.186 173.689 176.094 -0.365 0.000 1.061 94 V CA -1.764 60.346 62.300 -0.317 0.000 0.931 94 V CB 1.575 33.068 31.823 -0.550 0.000 1.010 94 V HN -0.172 nan 8.190 nan 0.000 0.433 95 P HA -0.095 nan 4.420 nan 0.000 0.217 95 P C 1.327 178.563 177.300 -0.106 0.000 1.150 95 P CA 1.680 64.712 63.100 -0.114 0.000 0.832 95 P CB -0.170 31.527 31.700 -0.005 0.000 0.787 96 Y N -1.538 118.721 120.300 -0.068 0.000 2.509 96 Y HA 0.136 4.686 4.550 0.000 0.000 0.293 96 Y C 0.809 176.635 175.900 -0.123 0.000 1.133 96 Y CA -0.449 57.614 58.100 -0.061 0.000 1.283 96 Y CB -1.433 37.010 38.460 -0.027 0.000 1.001 96 Y HN -0.157 nan 8.280 nan 0.000 0.555 97 I N 3.049 123.336 120.570 -0.472 0.000 2.371 97 I HA 0.089 4.259 4.170 0.000 0.000 0.290 97 I C -0.362 175.652 176.117 -0.171 0.000 1.028 97 I CA -0.277 60.749 61.300 -0.457 0.000 1.345 97 I CB 0.477 38.043 38.000 -0.723 0.000 1.407 97 I HN 0.222 nan 8.210 nan 0.000 0.501 98 N N 6.476 125.161 118.700 -0.025 0.000 2.489 98 N HA 0.469 5.209 4.740 0.000 0.000 0.284 98 N C -0.441 175.060 175.510 -0.015 0.000 1.158 98 N CA -0.690 52.360 53.050 0.001 0.000 0.965 98 N CB 1.587 40.104 38.487 0.051 0.000 1.195 98 N HN 0.378 nan 8.380 nan 0.000 0.506 99 L N 0.397 121.607 121.223 -0.022 0.000 2.485 99 L HA 0.119 4.459 4.340 0.000 0.000 0.275 99 L C 1.655 178.496 176.870 -0.049 0.000 1.207 99 L CA 0.321 55.140 54.840 -0.035 0.000 0.855 99 L CB -0.107 41.937 42.059 -0.024 0.000 1.114 99 L HN 0.898 nan 8.230 nan 0.000 0.485 100 G N 1.226 109.971 108.800 -0.091 0.000 2.225 100 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 100 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 100 G C 0.265 174.972 174.900 -0.322 0.000 0.988 100 G CA 0.011 45.020 45.100 -0.151 0.000 0.625 100 G HN 0.664 nan 8.290 nan 0.000 0.527 101 E N -0.678 119.395 120.200 -0.212 0.000 2.312 101 E HA 0.586 4.936 4.350 0.000 0.000 0.259 101 E C -0.449 175.981 176.600 -0.283 0.000 1.122 101 E CA -0.539 55.745 56.400 -0.193 0.000 0.922 101 E CB 0.587 30.383 29.700 0.160 0.000 1.109 101 E HN 0.392 nan 8.360 nan 0.000 0.442 102 Y N -0.351 120.124 120.300 0.292 0.000 2.528 102 Y HA 0.509 5.059 4.550 0.000 0.000 0.335 102 Y C 0.074 176.126 175.900 0.252 0.000 1.093 102 Y CA -0.862 57.383 58.100 0.242 0.000 1.134 102 Y CB 1.189 39.781 38.460 0.220 0.000 1.253 102 Y HN 0.211 nan 8.280 nan 0.000 0.478 103 I N 3.334 124.092 120.570 0.314 0.000 2.447 103 I HA 0.348 4.518 4.170 0.000 0.000 0.287 103 I C -1.029 175.160 176.117 0.120 0.000 1.023 103 I CA -0.517 60.927 61.300 0.239 0.000 1.083 103 I CB 1.517 39.621 38.000 0.174 0.000 1.245 103 I HN 0.452 nan 8.210 nan 0.000 0.434 104 I N 6.776 127.389 120.570 0.072 0.000 2.304 104 I HA 0.229 4.399 4.170 0.000 0.000 0.291 104 I C -0.033 176.123 176.117 0.066 0.000 1.018 104 I CA -0.729 60.550 61.300 -0.036 0.000 1.260 104 I CB 1.451 39.339 38.000 -0.187 0.000 1.390 104 I HN 0.197 nan 8.210 nan 0.000 0.475 105 V N 5.579 125.557 119.914 0.107 0.000 2.555 105 V HA 0.078 4.198 4.120 0.000 0.000 0.286 105 V C 1.229 177.390 176.094 0.112 0.000 1.044 105 V CA 0.042 62.446 62.300 0.172 0.000 1.026 105 V CB 1.063 33.073 31.823 0.313 0.000 0.981 105 V HN 0.928 nan 8.190 nan 0.000 0.480 106 T N 0.179 114.793 114.554 0.100 0.000 3.023 106 T HA 0.512 4.862 4.350 0.000 0.000 0.253 106 T C 0.581 175.294 174.700 0.020 0.000 1.038 106 T CA 0.385 62.504 62.100 0.031 0.000 0.962 106 T CB 0.513 69.420 68.868 0.065 0.000 1.018 106 T HN 1.152 nan 8.240 nan 0.000 0.521 107 G N -0.073 108.807 108.800 0.134 0.000 0.000 107 G HA2 0.599 4.559 3.960 0.000 0.000 0.000 107 G HA3 0.599 4.559 3.960 0.000 0.000 0.000 107 G C -2.065 173.031 174.900 0.328 0.000 0.000 107 G CA -0.391 44.825 45.100 0.193 0.000 0.000 107 G HN 0.647 nan 8.290 nan 0.000 0.000 108 A N 0.250 123.284 122.820 0.356 0.000 2.381 108 A HA 0.854 5.174 4.320 0.000 0.000 0.299 108 A C 0.014 177.774 177.584 0.294 0.000 1.049 108 A CA -0.332 51.876 52.037 0.284 0.000 0.715 108 A CB 1.562 20.697 19.000 0.225 0.000 1.222 108 A HN 1.194 nan 8.150 nan 0.000 0.428 109 S N 0.814 116.661 115.700 0.246 0.000 2.632 109 S HA 0.806 5.276 4.470 0.000 0.000 0.271 109 S C -0.723 174.070 174.600 0.322 0.000 1.260 109 S CA -0.084 58.274 58.200 0.264 0.000 1.010 109 S CB 0.619 63.999 63.200 0.301 0.000 0.965 109 S HN 1.067 nan 8.310 nan 0.000 0.534 110 Y N -1.139 119.239 120.300 0.130 0.000 2.677 110 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 110 Y C -1.238 174.751 175.900 0.148 0.000 1.196 110 Y CA -1.357 56.776 58.100 0.054 0.000 1.059 110 Y CB 0.484 38.782 38.460 -0.269 0.000 1.315 110 Y HN 0.388 nan 8.280 nan 0.000 0.455 111 N N 2.389 121.283 118.700 0.322 0.000 2.479 111 N HA 0.226 4.966 4.740 0.000 0.000 0.285 111 N C -0.759 174.864 175.510 0.189 0.000 1.075 111 N CA -0.494 52.695 53.050 0.232 0.000 0.967 111 N CB 1.491 40.177 38.487 0.332 0.000 1.137 111 N HN 0.743 nan 8.380 nan 0.000 0.472 112 Q N 0.315 120.169 119.800 0.089 0.000 2.584 112 Q HA 0.413 4.753 4.340 0.000 0.000 0.235 112 Q C 0.803 176.946 176.000 0.240 0.000 1.079 112 Q CA 0.134 56.030 55.803 0.155 0.000 0.977 112 Q CB 0.402 29.190 28.738 0.085 0.000 1.293 112 Q HN 0.830 nan 8.270 nan 0.000 0.553 113 G N -1.180 107.802 108.800 0.303 0.000 2.409 113 G HA2 0.115 4.075 3.960 0.000 0.000 0.421 113 G HA3 0.115 4.075 3.960 0.000 0.000 0.421 113 G C 0.343 175.456 174.900 0.355 0.000 1.259 113 G CA -0.349 44.909 45.100 0.263 0.000 1.011 113 G HN 1.096 nan 8.290 nan 0.000 0.497 114 G N -0.363 108.582 108.800 0.243 0.000 2.674 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.375 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.375 114 G C 1.769 176.780 174.900 0.184 0.000 1.175 114 G CA 2.479 47.699 45.100 0.200 0.000 0.925 114 G HN 2.051 nan 8.290 nan 0.000 0.606 115 L N -0.403 120.862 121.223 0.070 0.000 2.013 115 L HA -0.067 4.274 4.340 0.000 0.000 0.212 115 L C 2.930 179.772 176.870 -0.047 0.000 1.073 115 L CA 2.766 57.562 54.840 -0.072 0.000 0.753 115 L CB -0.369 41.528 42.059 -0.270 0.000 0.890 115 L HN 0.481 nan 8.230 nan 0.000 0.432 116 F N -1.441 118.606 119.950 0.161 0.000 2.134 116 F HA -0.258 4.269 4.527 0.000 0.000 0.299 116 F C 2.383 178.308 175.800 0.208 0.000 1.097 116 F CA 1.758 59.855 58.000 0.162 0.000 1.264 116 F CB -0.914 38.180 39.000 0.156 0.000 1.001 116 F HN 0.136 nan 8.300 nan 0.000 0.479 117 Y N 1.174 121.633 120.300 0.264 0.000 2.224 117 Y HA -0.221 4.329 4.550 0.000 0.000 0.289 117 Y C 2.328 178.284 175.900 0.092 0.000 1.146 117 Y CA 1.576 59.775 58.100 0.165 0.000 1.182 117 Y CB -0.690 37.849 38.460 0.131 0.000 0.983 117 Y HN 0.112 nan 8.280 nan 0.000 0.524 118 Q N -1.669 118.122 119.800 -0.015 0.000 2.167 118 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 118 Q C 1.672 177.532 176.000 -0.233 0.000 0.970 118 Q CA 1.634 57.315 55.803 -0.203 0.000 0.855 118 Q CB -0.181 28.447 28.738 -0.183 0.000 0.911 118 Q HN 0.563 nan 8.270 nan 0.000 0.438 119 Y N -0.343 119.892 120.300 -0.109 0.000 2.301 119 Y HA 0.001 4.551 4.550 0.000 0.000 0.295 119 Y C 1.817 177.669 175.900 -0.079 0.000 1.119 119 Y CA 0.677 58.715 58.100 -0.103 0.000 1.162 119 Y CB 0.260 38.647 38.460 -0.121 0.000 1.046 119 Y HN -0.007 nan 8.280 nan 0.000 0.538 120 L N -1.155 120.148 121.223 0.135 0.000 2.418 120 L HA -0.004 4.336 4.340 0.000 0.000 0.218 120 L C 0.990 177.864 176.870 0.007 0.000 1.125 120 L CA 0.511 55.405 54.840 0.090 0.000 0.835 120 L CB -0.054 42.102 42.059 0.161 0.000 0.953 120 L HN 0.133 nan 8.230 nan 0.000 0.454 121 R N 0.123 120.551 120.500 -0.120 0.000 3.840 121 R HA -0.157 4.183 4.340 0.000 0.000 0.464 121 R C -0.373 175.838 176.300 -0.147 0.000 0.986 121 R CA 1.381 57.334 56.100 -0.244 0.000 1.305 121 R CB -1.932 28.295 30.300 -0.122 0.000 1.950 121 R HN 0.710 nan 8.270 nan 0.000 0.526 122 D N -2.008 118.429 120.400 0.062 0.000 2.768 122 D HA 0.152 4.792 4.640 0.000 0.000 0.327 122 D C -0.171 176.330 176.300 0.335 0.000 1.302 122 D CA -0.715 53.445 54.000 0.266 0.000 0.897 122 D CB -0.300 40.596 40.800 0.159 0.000 1.420 122 D HN -0.177 nan 8.370 nan 0.000 0.494 123 N N -0.507 118.350 118.700 0.261 0.000 2.295 123 N HA 0.350 5.090 4.740 0.000 0.000 0.221 123 N C 0.049 175.647 175.510 0.146 0.000 1.129 123 N CA -0.075 53.101 53.050 0.210 0.000 0.836 123 N CB 0.528 39.095 38.487 0.134 0.000 1.040 123 N HN 0.566 nan 8.380 nan 0.000 0.494 124 A N 0.329 123.233 122.820 0.139 0.000 2.520 124 A HA 0.064 4.384 4.320 0.000 0.000 0.235 124 A C 0.442 178.096 177.584 0.115 0.000 1.065 124 A CA 0.048 52.147 52.037 0.103 0.000 0.764 124 A CB 0.180 19.237 19.000 0.095 0.000 1.002 124 A HN 0.414 nan 8.150 nan 0.000 0.502 125 C N 3.671 123.012 119.300 0.068 0.000 2.158 125 C HA 0.386 4.846 4.460 0.000 0.000 0.350 125 C C 0.570 175.625 174.990 0.109 0.000 1.064 125 C CA -0.652 58.398 59.018 0.054 0.000 1.507 125 C CB -1.788 25.926 27.740 -0.043 0.000 1.934 125 C HN 0.563 nan 8.230 nan 0.000 0.479 126 V N 3.790 123.817 119.914 0.188 0.000 2.614 126 V HA 0.304 4.424 4.120 0.000 0.000 0.291 126 V C 0.971 177.174 176.094 0.183 0.000 1.049 126 V CA -0.207 62.188 62.300 0.159 0.000 1.038 126 V CB 0.877 32.794 31.823 0.156 0.000 0.980 126 V HN 0.903 nan 8.190 nan 0.000 0.481 127 A N 4.038 126.933 122.820 0.125 0.000 2.505 127 A HA 0.238 4.558 4.320 0.000 0.000 0.271 127 A C 0.761 178.437 177.584 0.153 0.000 1.112 127 A CA 0.366 52.478 52.037 0.125 0.000 0.781 127 A CB -0.042 19.002 19.000 0.073 0.000 1.059 127 A HN 0.832 nan 8.150 nan 0.000 0.508 128 S N 2.998 118.832 115.700 0.224 0.000 2.835 128 S HA 0.489 4.959 4.470 0.000 0.000 0.286 128 S C 0.300 175.055 174.600 0.258 0.000 1.194 128 S CA 0.077 58.442 58.200 0.274 0.000 1.031 128 S CB -0.685 62.707 63.200 0.320 0.000 1.216 128 S HN 1.074 nan 8.310 nan 0.000 0.502 129 T N 2.691 117.280 114.554 0.058 0.000 2.907 129 T HA 0.722 5.072 4.350 0.000 0.000 0.292 129 T C -3.081 171.263 174.700 -0.593 0.000 1.043 129 T CA -1.993 59.958 62.100 -0.248 0.000 1.003 129 T CB 1.925 70.735 68.868 -0.097 0.000 1.084 129 T HN 0.318 nan 8.240 nan 0.000 0.483 130 P HA 0.303 nan 4.420 nan 0.000 0.279 130 P C -0.756 176.406 177.300 -0.229 0.000 1.276 130 P CA -0.321 62.323 63.100 -0.760 0.000 0.801 130 P CB 0.503 31.729 31.700 -0.790 0.000 1.127 131 D N -0.640 119.714 120.400 -0.077 0.000 2.417 131 D HA -0.014 4.626 4.640 0.000 0.000 0.250 131 D C 1.031 177.359 176.300 0.046 0.000 1.166 131 D CA -0.091 53.924 54.000 0.024 0.000 0.881 131 D CB -0.151 40.682 40.800 0.056 0.000 1.164 131 D HN 0.236 nan 8.370 nan 0.000 0.467 132 F N 3.366 123.283 119.950 -0.054 0.000 2.069 132 F HA -0.178 4.349 4.527 0.000 0.000 0.298 132 F C 2.024 177.806 175.800 -0.029 0.000 1.113 132 F CA 1.808 59.782 58.000 -0.044 0.000 1.214 132 F CB 0.045 39.027 39.000 -0.030 0.000 0.978 132 F HN 0.571 nan 8.300 nan 0.000 0.474 133 E N 0.049 120.265 120.200 0.026 0.000 2.051 133 E HA -0.256 4.094 4.350 0.000 0.000 0.192 133 E C 2.171 178.695 176.600 -0.127 0.000 0.991 133 E CA 1.294 57.638 56.400 -0.095 0.000 0.799 133 E CB -0.329 29.396 29.700 0.042 0.000 0.748 133 E HN 0.422 nan 8.360 nan 0.000 0.449 134 L N 0.755 121.941 121.223 -0.061 0.000 2.083 134 L HA -0.141 4.199 4.340 0.000 0.000 0.209 134 L C 2.235 179.052 176.870 -0.088 0.000 1.083 134 L CA 1.853 56.663 54.840 -0.051 0.000 0.752 134 L CB -0.592 41.465 42.059 -0.003 0.000 0.899 134 L HN 0.118 nan 8.230 nan 0.000 0.433 135 T N -0.535 113.942 114.554 -0.128 0.000 2.777 135 T HA -0.104 4.246 4.350 0.000 0.000 0.266 135 T C 1.722 176.301 174.700 -0.202 0.000 1.040 135 T CA 1.296 63.306 62.100 -0.150 0.000 1.141 135 T CB -0.270 68.505 68.868 -0.155 0.000 0.868 135 T HN 0.334 nan 8.240 nan 0.000 0.444 136 N N 1.180 119.703 118.700 -0.294 0.000 2.223 136 N HA -0.022 4.718 4.740 0.000 0.000 0.185 136 N C 1.822 177.228 175.510 -0.174 0.000 1.016 136 N CA 0.912 53.792 53.050 -0.283 0.000 0.863 136 N CB -0.102 38.139 38.487 -0.409 0.000 0.983 136 N HN 0.445 nan 8.380 nan 0.000 0.429 137 K N 0.637 120.954 120.400 -0.139 0.000 2.097 137 K HA -0.006 4.314 4.320 0.000 0.000 0.205 137 K C 2.104 178.662 176.600 -0.069 0.000 1.050 137 K CA 0.543 56.779 56.287 -0.086 0.000 0.938 137 K CB -0.100 32.362 32.500 -0.062 0.000 0.718 137 K HN 0.137 nan 8.250 nan 0.000 0.442 138 L N 0.600 121.776 121.223 -0.080 0.000 2.017 138 L HA -0.219 4.121 4.340 0.000 0.000 0.208 138 L C 2.355 179.174 176.870 -0.086 0.000 1.073 138 L CA 1.069 55.882 54.840 -0.044 0.000 0.745 138 L CB -0.470 41.524 42.059 -0.109 0.000 0.894 138 L HN -0.000 nan 8.230 nan 0.000 0.432 139 V N -0.519 119.264 119.914 -0.218 0.000 2.255 139 V HA -0.334 3.786 4.120 0.000 0.000 0.247 139 V C 2.543 178.527 176.094 -0.183 0.000 1.051 139 V CA 2.489 64.578 62.300 -0.351 0.000 1.018 139 V CB -0.889 30.791 31.823 -0.237 0.000 0.641 139 V HN 0.502 nan 8.190 nan 0.000 0.445 140 T N -0.720 113.780 114.554 -0.091 0.000 2.720 140 T HA -0.233 4.117 4.350 0.000 0.000 0.268 140 T C 2.127 176.812 174.700 -0.025 0.000 1.037 140 T CA 1.955 64.033 62.100 -0.037 0.000 1.144 140 T CB -0.345 68.500 68.868 -0.038 0.000 0.864 140 T HN 0.516 nan 8.240 nan 0.000 0.444 141 S N 0.136 115.820 115.700 -0.028 0.000 2.368 141 S HA -0.047 4.423 4.470 0.000 0.000 0.224 141 S C 1.706 176.246 174.600 -0.101 0.000 1.029 141 S CA 0.828 58.997 58.200 -0.053 0.000 0.988 141 S CB -0.507 62.663 63.200 -0.050 0.000 0.838 141 S HN 0.409 nan 8.310 nan 0.000 0.462 142 F N 1.767 121.586 119.950 -0.218 0.000 2.234 142 F HA 0.061 4.588 4.527 0.000 0.000 0.299 142 F C 2.811 178.591 175.800 -0.034 0.000 1.087 142 F CA 1.077 58.954 58.000 -0.204 0.000 1.340 142 F CB -0.580 38.187 39.000 -0.389 0.000 1.031 142 F HN 0.187 nan 8.300 nan 0.000 0.500 143 S N -0.292 115.496 115.700 0.146 0.000 2.357 143 S HA -0.131 4.339 4.470 0.000 0.000 0.221 143 S C 2.072 176.722 174.600 0.084 0.000 1.031 143 S CA 0.787 59.110 58.200 0.205 0.000 0.982 143 S CB -0.135 63.181 63.200 0.192 0.000 0.853 143 S HN 0.178 nan 8.310 nan 0.000 0.458 144 K N 1.433 121.847 120.400 0.024 0.000 2.113 144 K HA -0.037 4.283 4.320 0.000 0.000 0.208 144 K C 1.623 178.210 176.600 -0.022 0.000 1.047 144 K CA 1.136 57.420 56.287 -0.006 0.000 0.928 144 K CB -0.266 32.216 32.500 -0.030 0.000 0.716 144 K HN 0.306 nan 8.250 nan 0.000 0.446 145 R N 1.001 121.466 120.500 -0.057 0.000 2.335 145 R HA 0.089 4.429 4.340 0.000 0.000 0.223 145 R C -0.223 176.066 176.300 -0.018 0.000 0.940 145 R CA -0.165 55.889 56.100 -0.076 0.000 1.086 145 R CB -0.068 30.119 30.300 -0.190 0.000 1.073 145 R HN 0.201 nan 8.270 nan 0.000 0.504 146 N N 1.069 119.790 118.700 0.035 0.000 2.727 146 N HA -0.197 4.543 4.740 0.000 0.000 0.249 146 N C -0.902 174.676 175.510 0.113 0.000 1.048 146 N CA 0.984 54.077 53.050 0.072 0.000 0.714 146 N CB -1.116 37.398 38.487 0.045 0.000 0.959 146 N HN 0.282 nan 8.380 nan 0.000 0.544 147 L N -0.145 121.184 121.223 0.177 0.000 2.325 147 L HA 0.348 4.688 4.340 0.000 0.000 0.279 147 L C 0.870 177.976 176.870 0.393 0.000 1.054 147 L CA -0.898 54.122 54.840 0.299 0.000 0.804 147 L CB 1.139 43.356 42.059 0.265 0.000 1.200 147 L HN -0.129 nan 8.230 nan 0.000 0.436 148 K N 3.151 123.762 120.400 0.352 0.000 2.316 148 K HA 0.280 4.600 4.320 0.000 0.000 0.289 148 K C -1.146 175.619 176.600 0.276 0.000 1.070 148 K CA 0.060 56.443 56.287 0.161 0.000 0.928 148 K CB 0.054 32.611 32.500 0.095 0.000 1.039 148 K HN 0.376 nan 8.250 nan 0.000 0.480 149 Y N 1.747 122.048 120.300 0.003 0.000 2.609 149 Y HA 0.658 5.208 4.550 0.000 0.000 0.342 149 Y C -1.422 174.293 175.900 -0.307 0.000 1.058 149 Y CA -1.416 56.693 58.100 0.014 0.000 1.055 149 Y CB 0.968 39.459 38.460 0.052 0.000 1.292 149 Y HN 0.375 nan 8.280 nan 0.000 0.476 150 Y N 0.082 120.553 120.300 0.285 0.000 2.545 150 Y HA 0.708 5.258 4.550 0.000 0.000 0.348 150 Y C -1.005 175.052 175.900 0.261 0.000 1.002 150 Y CA -1.528 56.693 58.100 0.203 0.000 1.039 150 Y CB 2.440 41.007 38.460 0.177 0.000 1.271 150 Y HN 0.549 nan 8.280 nan 0.000 0.467 151 V N 1.755 121.882 119.914 0.355 0.000 2.444 151 V HA 0.946 5.066 4.120 0.000 0.000 0.294 151 V C -0.010 176.206 176.094 0.204 0.000 1.022 151 V CA -0.275 62.172 62.300 0.245 0.000 0.850 151 V CB 1.021 32.966 31.823 0.205 0.000 0.992 151 V HN 0.995 nan 8.190 nan 0.000 0.426 152 G N 3.627 112.529 108.800 0.170 0.000 2.430 152 G HA2 0.349 4.309 3.960 0.000 0.000 0.300 152 G HA3 0.349 4.309 3.960 0.000 0.000 0.300 152 G C -1.681 173.302 174.900 0.139 0.000 1.330 152 G CA -0.823 44.367 45.100 0.149 0.000 0.813 152 G HN 0.449 nan 8.290 nan 0.000 0.487 153 N N -0.542 118.238 118.700 0.133 0.000 2.493 153 N HA 0.639 5.379 4.740 0.000 0.000 0.275 153 N C 0.165 175.756 175.510 0.135 0.000 1.186 153 N CA -0.123 53.014 53.050 0.145 0.000 0.978 153 N CB 1.836 40.409 38.487 0.144 0.000 1.184 153 N HN 0.983 nan 8.380 nan 0.000 0.487 154 V N -1.921 118.078 119.914 0.141 0.000 3.040 154 V HA 0.647 4.767 4.120 0.000 0.000 0.312 154 V C -0.959 175.189 176.094 0.091 0.000 1.115 154 V CA -1.084 61.276 62.300 0.099 0.000 0.998 154 V CB 1.850 33.713 31.823 0.067 0.000 1.042 154 V HN 0.446 nan 8.190 nan 0.000 0.433 155 F N 2.038 121.889 119.950 -0.165 0.000 2.415 155 F HA 0.743 5.270 4.527 0.000 0.000 0.348 155 F C 0.360 176.007 175.800 -0.254 0.000 1.119 155 F CA -0.564 57.212 58.000 -0.373 0.000 1.069 155 F CB 1.535 39.997 39.000 -0.898 0.000 1.124 155 F HN 0.590 nan 8.300 nan 0.000 0.472 156 S N 4.749 119.952 115.700 -0.828 0.000 2.409 156 S HA 0.230 4.700 4.470 0.000 0.000 0.308 156 S C -0.013 173.917 174.600 -1.118 0.000 1.080 156 S CA -0.418 57.366 58.200 -0.693 0.000 1.081 156 S CB 0.385 63.399 63.200 -0.310 0.000 1.009 156 S HN 0.716 nan 8.310 nan 0.000 0.502 157 S N 1.691 116.780 115.700 -1.018 0.000 2.610 157 S HA 0.239 4.709 4.470 0.000 0.000 0.273 157 S C 0.388 174.859 174.600 -0.216 0.000 1.274 157 S CA -0.583 57.220 58.200 -0.661 0.000 1.023 157 S CB 0.576 63.633 63.200 -0.238 0.000 0.962 157 S HN 0.623 nan 8.310 nan 0.000 0.523 158 D N 1.544 121.919 120.400 -0.041 0.000 2.417 158 D HA 0.250 4.890 4.640 0.000 0.000 0.207 158 D C -0.082 176.256 176.300 0.063 0.000 1.075 158 D CA 0.283 54.301 54.000 0.029 0.000 0.851 158 D CB 0.626 41.478 40.800 0.087 0.000 0.976 158 D HN 0.493 nan 8.370 nan 0.000 0.505 159 A N 0.596 123.458 122.820 0.071 0.000 2.586 159 A HA 0.278 4.598 4.320 0.000 0.000 0.320 159 A C 0.318 177.923 177.584 0.035 0.000 1.281 159 A CA -0.657 51.432 52.037 0.086 0.000 0.775 159 A CB -0.095 18.964 19.000 0.098 0.000 1.122 159 A HN -0.002 nan 8.150 nan 0.000 0.470 160 F N 1.911 121.785 119.950 -0.126 0.000 2.087 160 F HA -0.245 4.282 4.527 0.000 0.000 0.299 160 F C 1.073 176.613 175.800 -0.432 0.000 1.100 160 F CA 2.254 60.070 58.000 -0.305 0.000 1.226 160 F CB -0.053 38.716 39.000 -0.384 0.000 0.983 160 F HN 0.672 nan 8.300 nan 0.000 0.479 161 Y N -0.618 119.766 120.300 0.140 0.000 2.547 161 Y HA 0.360 4.910 4.550 0.000 0.000 0.325 161 Y C 1.197 177.062 175.900 -0.058 0.000 1.165 161 Y CA 0.086 58.206 58.100 0.034 0.000 1.300 161 Y CB -0.298 38.234 38.460 0.120 0.000 1.126 161 Y HN 0.148 nan 8.280 nan 0.000 0.513 162 A N -0.404 122.380 122.820 -0.060 0.000 2.589 162 A HA 0.246 4.566 4.320 0.000 0.000 0.283 162 A C 0.162 177.592 177.584 -0.257 0.000 1.187 162 A CA -0.386 51.612 52.037 -0.066 0.000 0.957 162 A CB -0.055 18.955 19.000 0.015 0.000 1.175 162 A HN 0.328 nan 8.150 nan 0.000 0.532 163 E N 2.010 121.908 120.200 -0.504 0.000 2.026 163 E HA 0.256 4.606 4.350 0.000 0.000 0.253 163 E C -0.763 175.583 176.600 -0.423 0.000 1.056 163 E CA -0.519 55.297 56.400 -0.973 0.000 0.927 163 E CB 0.292 29.180 29.700 -1.354 0.000 1.172 163 E HN 0.685 nan 8.360 nan 0.000 0.445 164 D N 0.739 121.058 120.400 -0.136 0.000 2.376 164 D HA -0.065 4.575 4.640 0.000 0.000 0.281 164 D C 1.006 177.372 176.300 0.110 0.000 1.215 164 D CA -0.451 53.553 54.000 0.007 0.000 1.062 164 D CB 0.541 41.363 40.800 0.037 0.000 1.124 164 D HN 0.224 nan 8.370 nan 0.000 0.550 165 E N -0.972 119.279 120.200 0.086 0.000 2.122 165 E HA -0.173 4.177 4.350 0.000 0.000 0.190 165 E C 1.788 178.445 176.600 0.095 0.000 0.977 165 E CA 0.371 56.822 56.400 0.086 0.000 0.820 165 E CB 0.032 29.758 29.700 0.044 0.000 0.770 165 E HN 0.572 nan 8.360 nan 0.000 0.462 166 E N -0.247 120.004 120.200 0.084 0.000 2.153 166 E HA -0.214 4.136 4.350 0.000 0.000 0.194 166 E C 1.710 178.348 176.600 0.063 0.000 0.988 166 E CA 0.884 57.311 56.400 0.045 0.000 0.811 166 E CB -0.180 29.539 29.700 0.032 0.000 0.746 166 E HN 0.284 nan 8.360 nan 0.000 0.466 167 F N 0.561 120.508 119.950 -0.004 0.000 2.069 167 F HA -0.252 4.275 4.527 0.000 0.000 0.298 167 F C 2.021 177.878 175.800 0.096 0.000 1.113 167 F CA 1.636 59.673 58.000 0.063 0.000 1.214 167 F CB -0.511 38.557 39.000 0.113 0.000 0.978 167 F HN -0.118 nan 8.300 nan 0.000 0.474 168 V N 0.745 120.779 119.914 0.199 0.000 2.287 168 V HA -0.351 3.769 4.120 0.000 0.000 0.248 168 V C 2.417 178.483 176.094 -0.047 0.000 1.053 168 V CA 2.409 64.750 62.300 0.067 0.000 1.027 168 V CB -0.783 31.107 31.823 0.110 0.000 0.646 168 V HN 0.311 nan 8.190 nan 0.000 0.447 169 K N -0.180 120.187 120.400 -0.054 0.000 2.057 169 K HA -0.179 4.141 4.320 0.000 0.000 0.206 169 K C 2.349 178.846 176.600 -0.171 0.000 1.050 169 K CA 1.239 57.474 56.287 -0.087 0.000 0.935 169 K CB -0.219 32.240 32.500 -0.067 0.000 0.715 169 K HN 0.337 nan 8.250 nan 0.000 0.439 170 K N 0.354 120.588 120.400 -0.276 0.000 2.009 170 K HA -0.186 4.134 4.320 0.000 0.000 0.210 170 K C 1.810 178.055 176.600 -0.593 0.000 1.049 170 K CA 1.673 57.672 56.287 -0.480 0.000 0.929 170 K CB -0.141 31.955 32.500 -0.673 0.000 0.714 170 K HN 0.227 nan 8.250 nan 0.000 0.440 171 W N 1.016 122.061 121.300 -0.425 0.000 2.418 171 W HA -0.116 4.544 4.660 0.000 0.000 0.292 171 W C 2.656 179.031 176.519 -0.240 0.000 1.213 171 W CA 1.090 58.180 57.345 -0.426 0.000 1.283 171 W CB -0.276 28.786 29.460 -0.664 0.000 1.119 171 W HN 0.236 nan 8.180 nan 0.000 0.542 172 S N -0.285 115.412 115.700 -0.005 0.000 2.423 172 S HA -0.177 4.293 4.470 0.000 0.000 0.231 172 S C 1.782 176.372 174.600 -0.017 0.000 1.014 172 S CA 1.272 59.473 58.200 0.002 0.000 0.965 172 S CB -1.001 62.189 63.200 -0.016 0.000 0.785 172 S HN 0.186 nan 8.310 nan 0.000 0.495 173 S N 0.879 116.536 115.700 -0.071 0.000 2.607 173 S HA 0.187 4.657 4.470 0.000 0.000 0.224 173 S C 1.414 175.967 174.600 -0.078 0.000 0.969 173 S CA -0.265 57.889 58.200 -0.076 0.000 0.927 173 S CB -0.337 62.795 63.200 -0.112 0.000 0.772 173 S HN 0.574 nan 8.310 nan 0.000 0.533 174 R N 0.174 120.634 120.500 -0.066 0.000 2.468 174 R HA 0.333 4.673 4.340 0.000 0.000 0.280 174 R C 1.182 177.506 176.300 0.040 0.000 0.963 174 R CA 0.361 56.437 56.100 -0.040 0.000 1.083 174 R CB 0.330 30.584 30.300 -0.077 0.000 1.200 174 R HN 0.515 nan 8.270 nan 0.000 0.541 175 G N 0.990 109.817 108.800 0.046 0.000 2.141 175 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 175 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 175 G C -0.426 174.533 174.900 0.098 0.000 0.982 175 G CA -0.399 44.743 45.100 0.071 0.000 0.662 175 G HN 0.303 nan 8.290 nan 0.000 0.527 176 N N 0.131 118.898 118.700 0.112 0.000 2.430 176 N HA 0.581 5.321 4.740 0.000 0.000 0.292 176 N C 1.378 176.931 175.510 0.072 0.000 1.051 176 N CA -0.000 53.120 53.050 0.118 0.000 0.917 176 N CB 1.364 39.950 38.487 0.165 0.000 1.164 176 N HN 0.457 nan 8.380 nan 0.000 0.484 177 I N -2.180 118.421 120.570 0.053 0.000 4.018 177 I HA 0.549 4.719 4.170 0.000 0.000 0.337 177 I C 0.264 176.357 176.117 -0.040 0.000 1.327 177 I CA -0.255 61.036 61.300 -0.015 0.000 1.100 177 I CB 0.399 38.387 38.000 -0.020 0.000 1.025 177 I HN 0.298 nan 8.210 nan 0.000 0.396 178 A N 0.490 123.317 122.820 0.011 0.000 2.566 178 A HA 0.735 5.055 4.320 0.000 0.000 0.290 178 A C -1.656 175.952 177.584 0.040 0.000 1.071 178 A CA -0.470 51.574 52.037 0.011 0.000 0.658 178 A CB 1.880 20.884 19.000 0.006 0.000 1.285 178 A HN 0.059 nan 8.150 nan 0.000 0.427 179 V N 0.761 120.701 119.914 0.044 0.000 2.656 179 V HA 0.851 4.971 4.120 0.000 0.000 0.307 179 V C -0.685 175.404 176.094 -0.008 0.000 1.051 179 V CA 0.214 62.542 62.300 0.047 0.000 0.893 179 V CB 1.677 33.612 31.823 0.188 0.000 0.999 179 V HN 1.482 nan 8.190 nan 0.000 0.426 180 E N 5.348 125.501 120.200 -0.078 0.000 2.310 180 E HA 0.558 4.908 4.350 0.000 0.000 0.243 180 E C -0.482 176.033 176.600 -0.141 0.000 1.027 180 E CA -0.631 55.729 56.400 -0.068 0.000 0.887 180 E CB 1.429 31.101 29.700 -0.047 0.000 1.828 180 E HN 0.415 nan 8.360 nan 0.000 0.456 181 M N -0.825 118.709 119.600 -0.110 0.000 2.268 181 M HA 0.324 4.804 4.480 0.000 0.000 0.355 181 M C 0.069 176.278 176.300 -0.151 0.000 0.938 181 M CA 0.193 55.411 55.300 -0.137 0.000 1.025 181 M CB 0.807 33.373 32.600 -0.058 0.000 1.773 181 M HN 0.455 nan 8.290 nan 0.000 0.613 182 E N -0.536 119.560 120.200 -0.174 0.000 2.485 182 E HA 0.132 4.482 4.350 0.000 0.000 0.213 182 E C 1.533 177.931 176.600 -0.336 0.000 0.923 182 E CA 0.219 56.470 56.400 -0.248 0.000 1.054 182 E CB 0.113 29.622 29.700 -0.319 0.000 1.077 182 E HN 0.326 nan 8.360 nan 0.000 0.509 183 C N 1.169 120.247 119.300 -0.371 0.000 2.413 183 C HA -0.130 4.330 4.460 0.000 0.000 0.276 183 C C 2.798 177.366 174.990 -0.703 0.000 1.236 183 C CA 1.316 59.929 59.018 -0.675 0.000 1.735 183 C CB -0.927 26.466 27.740 -0.579 0.000 2.031 183 C HN 0.575 nan 8.230 nan 0.000 0.474 184 A N 0.041 122.673 122.820 -0.313 0.000 1.908 184 A HA -0.217 4.103 4.320 0.000 0.000 0.218 184 A C 2.177 179.710 177.584 -0.085 0.000 1.181 184 A CA 2.650 54.613 52.037 -0.123 0.000 0.627 184 A CB -1.075 17.886 19.000 -0.065 0.000 0.818 184 A HN 0.599 nan 8.150 nan 0.000 0.445 185 T N -0.158 114.297 114.554 -0.164 0.000 2.777 185 T HA -0.092 4.258 4.350 0.000 0.000 0.266 185 T C 1.853 176.402 174.700 -0.253 0.000 1.040 185 T CA 1.398 63.332 62.100 -0.277 0.000 1.141 185 T CB -0.354 68.316 68.868 -0.329 0.000 0.868 185 T HN 0.370 nan 8.240 nan 0.000 0.444 186 L N 0.630 121.674 121.223 -0.297 0.000 1.994 186 L HA 0.029 4.369 4.340 0.000 0.000 0.208 186 L C 2.049 178.927 176.870 0.013 0.000 1.071 186 L CA 1.776 56.487 54.840 -0.215 0.000 0.745 186 L CB -0.825 41.038 42.059 -0.326 0.000 0.892 186 L HN 0.312 nan 8.230 nan 0.000 0.431 187 F N -0.804 119.137 119.950 -0.015 0.000 2.102 187 F HA -0.226 4.301 4.527 0.000 0.000 0.298 187 F C 2.353 178.141 175.800 -0.019 0.000 1.105 187 F CA 1.191 59.200 58.000 0.014 0.000 1.239 187 F CB -0.930 38.090 39.000 0.033 0.000 0.991 187 F HN 0.069 nan 8.300 nan 0.000 0.474 188 T N 0.823 115.463 114.554 0.143 0.000 2.708 188 T HA -0.199 4.151 4.350 0.000 0.000 0.266 188 T C 1.829 176.460 174.700 -0.116 0.000 1.037 188 T CA 1.129 63.250 62.100 0.035 0.000 1.146 188 T CB -0.497 68.410 68.868 0.064 0.000 0.865 188 T HN 0.065 nan 8.240 nan 0.000 0.435 189 L N 1.075 122.165 121.223 -0.222 0.000 2.141 189 L HA 0.024 4.364 4.340 0.000 0.000 0.209 189 L C 2.454 179.057 176.870 -0.446 0.000 1.094 189 L CA 1.508 56.094 54.840 -0.422 0.000 0.763 189 L CB -0.765 41.037 42.059 -0.427 0.000 0.908 189 L HN 0.091 nan 8.230 nan 0.000 0.437 190 S N -0.648 114.974 115.700 -0.130 0.000 2.382 190 S HA -0.128 4.342 4.470 0.000 0.000 0.228 190 S C 1.921 176.433 174.600 -0.146 0.000 1.027 190 S CA 0.906 59.097 58.200 -0.015 0.000 0.991 190 S CB -0.202 63.187 63.200 0.315 0.000 0.823 190 S HN 0.366 nan 8.310 nan 0.000 0.469 191 K N 1.053 121.402 120.400 -0.085 0.000 2.057 191 K HA 0.046 4.366 4.320 0.000 0.000 0.207 191 K C 2.100 178.608 176.600 -0.153 0.000 1.049 191 K CA 0.809 57.050 56.287 -0.076 0.000 0.931 191 K CB -0.872 31.616 32.500 -0.021 0.000 0.714 191 K HN 0.266 nan 8.250 nan 0.000 0.440 192 V N 1.810 121.588 119.914 -0.227 0.000 2.379 192 V HA -0.150 3.970 4.120 0.000 0.000 0.245 192 V C 1.987 177.878 176.094 -0.338 0.000 1.044 192 V CA 1.468 63.623 62.300 -0.241 0.000 1.036 192 V CB -0.223 31.452 31.823 -0.247 0.000 0.664 192 V HN 0.200 nan 8.190 nan 0.000 0.453 193 K N -0.046 119.985 120.400 -0.615 0.000 2.426 193 K HA 0.200 4.520 4.320 0.000 0.000 0.193 193 K C 1.432 177.642 176.600 -0.650 0.000 1.028 193 K CA 0.820 56.612 56.287 -0.825 0.000 1.047 193 K CB 0.090 31.500 32.500 -1.816 0.000 0.821 193 K HN 0.561 nan 8.250 nan 0.000 0.513 194 G N 1.658 110.209 108.800 -0.416 0.000 2.182 194 G HA2 -0.170 3.790 3.960 0.000 0.000 0.248 194 G HA3 -0.170 3.790 3.960 0.000 0.000 0.248 194 G C -0.417 174.510 174.900 0.044 0.000 1.042 194 G CA -0.153 44.861 45.100 -0.144 0.000 0.775 194 G HN 0.079 nan 8.290 nan 0.000 0.501 195 W N -0.094 121.260 121.300 0.091 0.000 2.436 195 W HA 0.652 5.312 4.660 0.000 0.000 0.347 195 W C 0.589 177.185 176.519 0.127 0.000 1.136 195 W CA -1.451 55.979 57.345 0.142 0.000 1.286 195 W CB 0.786 30.426 29.460 0.301 0.000 1.253 195 W HN -0.025 nan 8.180 nan 0.000 0.617 196 K N 1.728 122.335 120.400 0.344 0.000 2.281 196 K HA 0.463 4.783 4.320 0.000 0.000 0.272 196 K C -0.391 176.363 176.600 0.258 0.000 1.048 196 K CA -0.110 56.308 56.287 0.219 0.000 0.898 196 K CB 1.231 33.803 32.500 0.120 0.000 1.128 196 K HN 0.220 nan 8.250 nan 0.000 0.460 197 S N 1.041 116.902 115.700 0.269 0.000 2.599 197 S HA 0.864 5.334 4.470 0.000 0.000 0.294 197 S C -1.103 173.641 174.600 0.240 0.000 1.094 197 S CA -0.854 57.537 58.200 0.318 0.000 0.931 197 S CB 2.031 65.496 63.200 0.441 0.000 1.093 197 S HN 0.705 nan 8.310 nan 0.000 0.488 198 A N 0.793 123.786 122.820 0.289 0.000 2.581 198 A HA 0.924 5.244 4.320 0.000 0.000 0.290 198 A C -1.235 176.548 177.584 0.332 0.000 1.119 198 A CA -0.750 51.434 52.037 0.244 0.000 0.670 198 A CB 1.514 20.572 19.000 0.095 0.000 1.280 198 A HN 0.633 nan 8.150 nan 0.000 0.425 199 T N -0.103 114.622 114.554 0.285 0.000 3.097 199 T HA 0.554 4.904 4.350 0.000 0.000 0.332 199 T C -1.752 173.042 174.700 0.157 0.000 1.269 199 T CA -0.297 61.948 62.100 0.241 0.000 1.076 199 T CB 1.442 70.467 68.868 0.262 0.000 1.209 199 T HN 1.734 nan 8.240 nan 0.000 0.474 200 V N 4.787 124.801 119.914 0.167 0.000 2.709 200 V HA 0.795 4.915 4.120 0.000 0.000 0.308 200 V C -1.662 174.597 176.094 0.274 0.000 1.062 200 V CA -0.766 61.611 62.300 0.128 0.000 0.901 200 V CB 1.372 33.182 31.823 -0.021 0.000 1.003 200 V HN 0.795 nan 8.190 nan 0.000 0.425 201 L N 6.141 127.494 121.223 0.216 0.000 2.342 201 L HA 0.696 5.036 4.340 0.000 0.000 0.271 201 L C -0.692 176.301 176.870 0.205 0.000 1.008 201 L CA -1.062 53.880 54.840 0.170 0.000 0.818 201 L CB 2.178 44.298 42.059 0.102 0.000 1.296 201 L HN 0.374 nan 8.230 nan 0.000 0.427 202 V N 2.753 122.717 119.914 0.083 0.000 2.407 202 V HA 0.214 4.334 4.120 0.000 0.000 0.278 202 V C 0.202 176.280 176.094 -0.028 0.000 1.037 202 V CA -0.692 61.623 62.300 0.025 0.000 0.900 202 V CB 1.780 33.573 31.823 -0.050 0.000 0.983 202 V HN 0.419 nan 8.190 nan 0.000 0.459 203 V N 5.489 125.373 119.914 -0.051 0.000 2.421 203 V HA 0.093 4.213 4.120 0.000 0.000 0.271 203 V C 1.269 177.333 176.094 -0.050 0.000 1.031 203 V CA 0.877 63.150 62.300 -0.044 0.000 1.032 203 V CB 0.912 32.703 31.823 -0.052 0.000 1.009 203 V HN 1.121 nan 8.190 nan 0.000 0.477 204 S N 1.985 117.665 115.700 -0.032 0.000 2.512 204 S HA 0.188 4.658 4.470 0.000 0.000 0.216 204 S C 0.242 174.834 174.600 -0.013 0.000 1.006 204 S CA -0.141 58.045 58.200 -0.024 0.000 0.915 204 S CB 0.182 63.371 63.200 -0.017 0.000 0.824 204 S HN 0.848 nan 8.310 nan 0.000 0.497 205 D N 0.181 120.571 120.400 -0.016 0.000 2.623 205 D HA 0.250 4.890 4.640 0.000 0.000 0.241 205 D C -1.855 174.426 176.300 -0.031 0.000 1.241 205 D CA -0.542 53.448 54.000 -0.016 0.000 0.788 205 D CB 0.838 41.637 40.800 -0.002 0.000 1.413 205 D HN 0.019 nan 8.370 nan 0.000 0.429 206 N N 1.208 119.888 118.700 -0.033 0.000 2.491 206 N HA 0.229 4.969 4.740 0.000 0.000 0.274 206 N C 0.676 176.167 175.510 -0.032 0.000 1.023 206 N CA -0.486 52.536 53.050 -0.048 0.000 0.902 206 N CB 1.549 40.000 38.487 -0.059 0.000 1.267 206 N HN 0.452 nan 8.380 nan 0.000 0.503 207 L N 1.783 122.992 121.223 -0.023 0.000 2.395 207 L HA 0.083 4.423 4.340 0.000 0.000 0.218 207 L C 2.056 178.927 176.870 0.001 0.000 1.130 207 L CA 0.666 55.505 54.840 -0.001 0.000 0.826 207 L CB -0.320 41.763 42.059 0.040 0.000 0.941 207 L HN 0.476 nan 8.230 nan 0.000 0.451 208 A N 0.207 123.015 122.820 -0.021 0.000 1.878 208 A HA -0.009 4.311 4.320 0.000 0.000 0.213 208 A C 1.472 179.045 177.584 -0.018 0.000 1.192 208 A CA 0.774 52.797 52.037 -0.022 0.000 0.619 208 A CB 0.067 19.035 19.000 -0.052 0.000 0.837 208 A HN 0.222 nan 8.150 nan 0.000 0.446 219 L N 2.875 124.097 121.223 -0.001 0.000 1.989 219 L HA -0.046 4.294 4.340 0.000 0.000 0.211 219 L C 2.243 179.119 176.870 0.010 0.000 1.071 219 L CA 2.793 57.628 54.840 -0.008 0.000 0.749 219 L CB -0.430 41.616 42.059 -0.020 0.000 0.890 219 L HN 0.235 nan 8.230 nan 0.000 0.431 220 E N -0.587 119.620 120.200 0.012 0.000 2.130 220 E HA -0.314 4.036 4.350 0.000 0.000 0.196 220 E C 2.258 178.889 176.600 0.052 0.000 0.998 220 E CA 1.615 58.031 56.400 0.026 0.000 0.806 220 E CB -0.138 29.571 29.700 0.015 0.000 0.738 220 E HN 0.535 nan 8.360 nan 0.000 0.459 221 K N -0.101 120.328 120.400 0.049 0.000 2.025 221 K HA -0.125 4.195 4.320 0.000 0.000 0.207 221 K C 2.306 178.971 176.600 0.107 0.000 1.049 221 K CA 1.441 57.767 56.287 0.065 0.000 0.933 221 K CB -0.217 32.313 32.500 0.050 0.000 0.714 221 K HN 0.010 nan 8.250 nan 0.000 0.438 222 S N 0.070 115.832 115.700 0.103 0.000 2.383 222 S HA -0.087 4.383 4.470 0.000 0.000 0.227 222 S C 1.904 176.690 174.600 0.311 0.000 1.026 222 S CA 1.197 59.497 58.200 0.166 0.000 0.981 222 S CB -0.162 63.049 63.200 0.018 0.000 0.818 222 S HN 0.216 nan 8.310 nan 0.000 0.472 223 V N 2.437 122.477 119.914 0.209 0.000 2.343 223 V HA -0.170 3.950 4.120 0.000 0.000 0.247 223 V C 2.650 178.949 176.094 0.342 0.000 1.051 223 V CA 1.791 64.246 62.300 0.259 0.000 1.036 223 V CB -0.578 31.295 31.823 0.084 0.000 0.654 223 V HN 0.506 nan 8.190 nan 0.000 0.451 224 M N -0.398 119.322 119.600 0.201 0.000 2.086 224 M HA -0.152 4.328 4.480 0.000 0.000 0.261 224 M C 2.069 178.438 176.300 0.115 0.000 1.067 224 M CA 1.707 57.091 55.300 0.139 0.000 1.116 224 M CB -1.299 31.352 32.600 0.085 0.000 1.348 224 M HN 0.392 nan 8.290 nan 0.000 0.407 225 D N 0.058 120.545 120.400 0.144 0.000 2.104 225 D HA -0.114 4.526 4.640 0.000 0.000 0.194 225 D C 1.980 178.255 176.300 -0.043 0.000 0.994 225 D CA 1.827 55.876 54.000 0.082 0.000 0.830 225 D CB -0.544 40.354 40.800 0.164 0.000 0.959 225 D HN 0.455 nan 8.370 nan 0.000 0.452 226 G N 0.622 109.460 108.800 0.063 0.000 2.448 226 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 226 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 226 G C 1.711 176.375 174.900 -0.394 0.000 1.135 226 G CA 0.913 45.861 45.100 -0.255 0.000 0.784 226 G HN 0.372 nan 8.290 nan 0.000 0.543 227 A N 1.116 123.808 122.820 -0.213 0.000 1.940 227 A HA -0.033 4.287 4.320 0.000 0.000 0.219 227 A C 2.282 179.667 177.584 -0.332 0.000 1.176 227 A CA 1.903 53.727 52.037 -0.355 0.000 0.631 227 A CB -0.306 18.683 19.000 -0.018 0.000 0.814 227 A HN 0.394 nan 8.150 nan 0.000 0.446 228 K N -0.340 119.918 120.400 -0.238 0.000 2.148 228 K HA 0.033 4.353 4.320 0.000 0.000 0.204 228 K C 2.220 178.663 176.600 -0.262 0.000 1.050 228 K CA 0.983 57.158 56.287 -0.187 0.000 0.942 228 K CB -0.260 32.191 32.500 -0.082 0.000 0.724 228 K HN 0.435 nan 8.250 nan 0.000 0.446 229 A N 0.955 123.514 122.820 -0.434 0.000 1.929 229 A HA -0.073 4.247 4.320 0.000 0.000 0.216 229 A C 2.328 179.700 177.584 -0.354 0.000 1.176 229 A CA 1.049 52.761 52.037 -0.542 0.000 0.628 229 A CB -0.422 17.820 19.000 -1.262 0.000 0.816 229 A HN 0.049 nan 8.150 nan 0.000 0.444 230 V N 0.038 119.743 119.914 -0.348 0.000 2.358 230 V HA -0.210 3.910 4.120 0.000 0.000 0.246 230 V C 2.532 178.477 176.094 -0.247 0.000 1.047 230 V CA 1.772 63.933 62.300 -0.232 0.000 1.035 230 V CB -0.700 30.901 31.823 -0.370 0.000 0.658 230 V HN 0.559 nan 8.190 nan 0.000 0.452 231 L N -0.270 120.731 121.223 -0.371 0.000 2.083 231 L HA -0.182 4.158 4.340 0.000 0.000 0.209 231 L C 2.401 179.084 176.870 -0.311 0.000 1.083 231 L CA 1.498 56.018 54.840 -0.534 0.000 0.752 231 L CB -0.686 40.682 42.059 -1.151 0.000 0.899 231 L HN 0.359 nan 8.230 nan 0.000 0.433 232 D N -0.596 119.724 120.400 -0.133 0.000 2.117 232 D HA -0.153 4.487 4.640 0.000 0.000 0.197 232 D C 2.138 178.430 176.300 -0.012 0.000 0.987 232 D CA 1.790 55.817 54.000 0.044 0.000 0.829 232 D CB -0.170 40.636 40.800 0.010 0.000 0.961 232 D HN 0.277 nan 8.370 nan 0.000 0.460 233 T N 1.540 116.058 114.554 -0.060 0.000 2.708 233 T HA -0.089 4.261 4.350 0.000 0.000 0.266 233 T C 2.165 176.842 174.700 -0.039 0.000 1.037 233 T CA 0.371 62.446 62.100 -0.043 0.000 1.146 233 T CB -0.311 68.536 68.868 -0.035 0.000 0.865 233 T HN 0.122 nan 8.240 nan 0.000 0.435 234 L N 1.269 122.454 121.223 -0.063 0.000 2.079 234 L HA -0.114 4.226 4.340 0.000 0.000 0.210 234 L C 2.615 179.466 176.870 -0.032 0.000 1.081 234 L CA 1.705 56.510 54.840 -0.059 0.000 0.752 234 L CB -0.653 41.349 42.059 -0.095 0.000 0.896 234 L HN 0.485 nan 8.230 nan 0.000 0.433 235 T N -4.405 110.149 114.554 -0.001 0.000 3.122 235 T HA 0.081 4.431 4.350 0.000 0.000 0.250 235 T C 0.921 175.638 174.700 0.029 0.000 1.067 235 T CA 0.162 62.286 62.100 0.040 0.000 0.966 235 T CB -0.130 68.822 68.868 0.139 0.000 1.002 235 T HN 0.323 nan 8.240 nan 0.000 0.542 236 S N 0.000 115.707 115.700 0.011 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517