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 2hxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRXXXCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.518 177.584 -0.111 0.000 1.274 2 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 3 V N 3.144 122.992 119.914 -0.111 0.000 2.493 3 V HA 0.113 4.081 4.120 -0.253 0.000 0.292 3 V C -0.734 175.239 176.094 -0.202 0.000 1.016 3 V CA 0.004 62.221 62.300 -0.139 0.000 1.097 3 V CB 0.214 31.972 31.823 -0.109 0.000 0.947 3 V HN 0.403 nan 8.190 nan 0.000 0.479 4 P HA -0.227 nan 4.420 nan 0.000 0.223 4 P C 0.764 177.744 177.300 -0.534 0.000 0.816 4 P CA 1.856 64.601 63.100 -0.591 0.000 1.074 4 P CB -0.053 31.054 31.700 -0.989 0.000 0.700 5 F N -2.123 117.777 119.950 -0.084 0.000 2.696 5 F HA 0.104 4.476 4.527 -0.260 0.000 0.296 5 F C 1.629 177.331 175.800 -0.163 0.000 1.181 5 F CA -0.348 57.588 58.000 -0.107 0.000 1.411 5 F CB -0.949 37.991 39.000 -0.100 0.000 1.014 5 F HN -0.237 nan 8.300 nan 0.000 0.512 6 V N -0.298 119.571 119.914 -0.076 0.000 2.759 6 V HA -0.179 3.789 4.120 -0.253 0.000 0.256 6 V C 1.969 177.911 176.094 -0.255 0.000 1.080 6 V CA 1.456 63.657 62.300 -0.164 0.000 1.101 6 V CB -0.345 31.392 31.823 -0.144 0.000 0.698 6 V HN 0.350 nan 8.190 nan 0.000 0.477 7 E N -0.244 119.863 120.200 -0.155 0.000 2.489 7 E HA 0.052 4.250 4.350 -0.253 0.000 0.193 7 E C 0.059 176.572 176.600 -0.144 0.000 1.057 7 E CA 0.071 56.405 56.400 -0.109 0.000 0.866 7 E CB -0.004 29.695 29.700 -0.001 0.000 0.916 7 E HN 0.614 nan 8.360 nan 0.000 0.500 8 D N 0.227 120.488 120.400 -0.232 0.000 2.264 8 D HA 0.154 4.642 4.640 -0.253 0.000 0.250 8 D C -0.395 175.686 176.300 -0.365 0.000 1.113 8 D CA -0.018 53.893 54.000 -0.148 0.000 0.871 8 D CB 0.596 41.362 40.800 -0.056 0.000 1.167 8 D HN -0.090 nan 8.370 nan 0.000 0.447 9 W N 1.050 122.356 121.300 0.010 0.000 2.736 9 W HA 0.295 4.787 4.660 -0.279 0.000 0.335 9 W C -0.209 176.304 176.519 -0.009 0.000 1.059 9 W CA -0.768 56.586 57.345 0.015 0.000 1.226 9 W CB 1.301 30.807 29.460 0.076 0.000 1.416 9 W HN 0.029 nan 8.180 nan 0.000 0.505 10 D N 1.910 122.423 120.400 0.189 0.000 2.256 10 D HA 0.352 4.840 4.640 -0.253 0.000 0.246 10 D C -0.996 175.357 176.300 0.089 0.000 1.042 10 D CA -0.651 53.404 54.000 0.093 0.000 0.841 10 D CB 2.208 43.027 40.800 0.031 0.000 1.223 10 D HN 0.032 nan 8.370 nan 0.000 0.470 11 L N 2.952 124.205 121.223 0.049 0.000 2.302 11 L HA 0.120 4.308 4.340 -0.253 0.000 0.285 11 L C 1.280 178.155 176.870 0.009 0.000 1.090 11 L CA -0.031 54.823 54.840 0.023 0.000 0.866 11 L CB 1.046 43.113 42.059 0.013 0.000 1.244 11 L HN 0.279 nan 8.230 nan 0.000 0.435 12 V N 2.793 122.706 119.914 -0.002 0.000 2.379 12 V HA -0.087 3.881 4.120 -0.253 0.000 0.245 12 V C 0.825 176.914 176.094 -0.008 0.000 1.044 12 V CA 1.438 63.732 62.300 -0.009 0.000 1.036 12 V CB -0.501 31.308 31.823 -0.024 0.000 0.664 12 V HN 0.951 nan 8.190 nan 0.000 0.453 13 Q N -2.012 117.780 119.800 -0.013 0.000 2.782 13 Q HA 0.343 4.531 4.340 -0.253 0.000 0.308 13 Q C -0.739 175.262 176.000 0.000 0.000 0.883 13 Q CA -0.620 55.182 55.803 -0.002 0.000 0.755 13 Q CB 1.736 30.476 28.738 0.004 0.000 1.454 13 Q HN 0.008 nan 8.270 nan 0.000 0.452 14 T N 0.760 115.319 114.554 0.009 0.000 2.744 14 T HA 0.335 4.533 4.350 -0.253 0.000 0.291 14 T C 0.256 174.971 174.700 0.025 0.000 0.957 14 T CA -0.532 61.576 62.100 0.013 0.000 1.002 14 T CB 0.426 69.300 68.868 0.010 0.000 0.919 14 T HN 0.482 nan 8.240 nan 0.000 0.468 15 L N 4.770 126.013 121.223 0.034 0.000 2.179 15 L HA 0.452 4.640 4.340 -0.253 0.000 0.208 15 L C 1.498 178.390 176.870 0.036 0.000 1.096 15 L CA 1.040 55.915 54.840 0.059 0.000 0.779 15 L CB -0.849 41.265 42.059 0.093 0.000 0.922 15 L HN 0.960 nan 8.230 nan 0.000 0.443 16 G N -0.579 108.232 108.800 0.019 0.000 2.387 16 G HA2 0.189 3.997 3.960 -0.253 0.000 0.309 16 G HA3 0.189 3.997 3.960 -0.253 0.000 0.309 16 G C -1.093 173.803 174.900 -0.007 0.000 1.641 16 G CA -0.772 44.328 45.100 0.000 0.000 0.904 16 G HN -0.003 nan 8.290 nan 0.000 0.661 17 E N 1.402 121.593 120.200 -0.015 0.000 1.993 17 E HA 0.447 4.645 4.350 -0.253 0.000 0.271 17 E C 1.108 177.692 176.600 -0.027 0.000 1.008 17 E CA -0.420 55.969 56.400 -0.018 0.000 0.814 17 E CB 1.585 31.276 29.700 -0.015 0.000 1.098 17 E HN 0.659 nan 8.360 nan 0.000 0.407 18 G N 1.541 110.324 108.800 -0.028 0.000 2.716 18 G HA2 0.117 3.925 3.960 -0.253 0.000 0.251 18 G HA3 0.117 3.925 3.960 -0.253 0.000 0.251 18 G C 1.059 175.940 174.900 -0.033 0.000 1.224 18 G CA 0.138 45.217 45.100 -0.035 0.000 0.891 18 G HN 0.540 nan 8.290 nan 0.000 0.561 19 A N -0.791 122.008 122.820 -0.035 0.000 1.902 19 A HA 0.079 4.247 4.320 -0.253 0.000 0.217 19 A C 2.418 179.985 177.584 -0.028 0.000 1.181 19 A CA 2.572 54.591 52.037 -0.030 0.000 0.623 19 A CB -1.146 17.836 19.000 -0.030 0.000 0.818 19 A HN 1.535 nan 8.150 nan 0.000 0.443 20 Y N -1.098 119.184 120.300 -0.031 0.000 2.546 20 Y HA 0.397 4.795 4.550 -0.253 0.000 0.287 20 Y C 1.457 177.337 175.900 -0.035 0.000 1.158 20 Y CA 0.936 59.017 58.100 -0.032 0.000 1.307 20 Y CB -0.678 37.762 38.460 -0.034 0.000 1.036 20 Y HN 0.849 nan 8.280 nan 0.000 0.532 21 G N -0.966 107.815 108.800 -0.032 0.000 2.593 21 G HA2 0.428 4.236 3.960 -0.253 0.000 0.103 21 G HA3 0.428 4.236 3.960 -0.253 0.000 0.103 21 G C -1.116 173.769 174.900 -0.025 0.000 1.103 21 G CA -0.046 45.035 45.100 -0.033 0.000 1.109 21 G HN 0.894 nan 8.290 nan 0.000 0.516 22 E N -1.590 118.596 120.200 -0.023 0.000 2.412 22 E HA 0.661 4.859 4.350 -0.253 0.000 0.279 22 E C -1.841 174.752 176.600 -0.010 0.000 0.984 22 E CA -1.002 55.390 56.400 -0.014 0.000 0.788 22 E CB 2.422 32.117 29.700 -0.007 0.000 1.277 22 E HN 0.557 nan 8.360 nan 0.000 0.455 23 V N 1.371 121.284 119.914 -0.002 0.000 2.540 23 V HA 0.384 4.352 4.120 -0.253 0.000 0.302 23 V C -0.555 175.543 176.094 0.007 0.000 1.035 23 V CA -0.623 61.679 62.300 0.004 0.000 0.873 23 V CB 1.507 33.341 31.823 0.019 0.000 0.992 23 V HN 0.629 nan 8.190 nan 0.000 0.428 24 Q N 3.032 122.828 119.800 -0.007 0.000 2.413 24 Q HA 0.535 4.723 4.340 -0.253 0.000 0.276 24 Q C -1.305 174.676 176.000 -0.033 0.000 1.099 24 Q CA -0.940 54.856 55.803 -0.012 0.000 0.814 24 Q CB 3.167 31.896 28.738 -0.014 0.000 1.379 24 Q HN 0.531 nan 8.270 nan 0.000 0.436 25 L N 1.855 123.047 121.223 -0.051 0.000 2.281 25 L HA 0.583 4.771 4.340 -0.253 0.000 0.285 25 L C -1.134 175.681 176.870 -0.093 0.000 1.074 25 L CA 0.208 54.966 54.840 -0.138 0.000 0.817 25 L CB 0.445 42.371 42.059 -0.222 0.000 1.168 25 L HN 0.758 nan 8.230 nan 0.000 0.434 26 A N 5.869 128.652 122.820 -0.062 0.000 2.318 26 A HA 0.676 4.844 4.320 -0.253 0.000 0.324 26 A C -0.878 176.817 177.584 0.186 0.000 1.170 26 A CA -0.518 51.560 52.037 0.069 0.000 0.810 26 A CB 1.509 20.548 19.000 0.065 0.000 1.198 26 A HN 0.513 nan 8.150 nan 0.000 0.484 27 V N 3.561 123.594 119.914 0.198 0.000 2.459 27 V HA 0.259 4.227 4.120 -0.253 0.000 0.295 27 V C 0.409 176.579 176.094 0.127 0.000 1.029 27 V CA -1.045 61.349 62.300 0.157 0.000 0.874 27 V CB 1.662 33.505 31.823 0.034 0.000 0.985 27 V HN 0.963 nan 8.190 nan 0.000 0.438 28 N N 3.574 122.248 118.700 -0.044 0.000 2.483 28 N HA 0.053 4.641 4.740 -0.253 0.000 0.264 28 N C 1.297 176.624 175.510 -0.304 0.000 1.197 28 N CA -0.019 52.714 53.050 -0.528 0.000 0.927 28 N CB 0.914 38.962 38.487 -0.732 0.000 1.065 28 N HN 0.718 nan 8.380 nan 0.000 0.461 29 R N 3.070 123.377 120.500 -0.322 0.000 2.091 29 R HA -0.114 4.074 4.340 -0.253 0.000 0.238 29 R C 1.133 177.347 176.300 -0.142 0.000 1.136 29 R CA 1.642 57.630 56.100 -0.187 0.000 0.959 29 R CB 0.112 30.311 30.300 -0.170 0.000 0.856 29 R HN 0.497 nan 8.270 nan 0.000 0.437 30 V N -0.396 119.421 119.914 -0.161 0.000 2.403 30 V HA -0.113 3.855 4.120 -0.253 0.000 0.239 30 V C 2.356 178.390 176.094 -0.099 0.000 1.041 30 V CA 1.869 64.112 62.300 -0.094 0.000 1.051 30 V CB -0.025 31.756 31.823 -0.071 0.000 0.704 30 V HN 0.625 nan 8.190 nan 0.000 0.472 31 T N -2.599 111.872 114.554 -0.139 0.000 3.023 31 T HA -0.033 4.165 4.350 -0.253 0.000 0.266 31 T C 0.861 175.514 174.700 -0.079 0.000 1.093 31 T CA 0.954 62.992 62.100 -0.102 0.000 1.129 31 T CB -0.198 68.602 68.868 -0.113 0.000 0.899 31 T HN 0.603 nan 8.240 nan 0.000 0.491 32 E N 0.656 120.796 120.200 -0.100 0.000 3.070 32 E HA -0.185 4.013 4.350 -0.253 0.000 0.285 32 E C -0.023 176.572 176.600 -0.008 0.000 0.972 32 E CA 0.605 56.974 56.400 -0.052 0.000 0.915 32 E CB -1.604 28.080 29.700 -0.027 0.000 1.466 32 E HN 0.897 nan 8.360 nan 0.000 0.432 33 E N 0.670 120.862 120.200 -0.012 0.000 2.384 33 E HA 0.362 4.560 4.350 -0.253 0.000 0.266 33 E C -0.302 176.398 176.600 0.166 0.000 1.012 33 E CA 0.395 56.837 56.400 0.071 0.000 0.901 33 E CB 0.696 30.436 29.700 0.067 0.000 0.967 33 E HN 0.257 nan 8.360 nan 0.000 0.435 34 A N 3.736 126.655 122.820 0.166 0.000 2.312 34 A HA 0.604 4.772 4.320 -0.253 0.000 0.326 34 A C -0.607 177.101 177.584 0.207 0.000 1.172 34 A CA -0.384 51.731 52.037 0.130 0.000 0.821 34 A CB 1.157 20.159 19.000 0.004 0.000 1.166 34 A HN 0.640 nan 8.150 nan 0.000 0.493 35 V N -1.805 118.193 119.914 0.141 0.000 3.178 35 V HA 0.911 4.879 4.120 -0.253 0.000 0.302 35 V C -0.188 175.965 176.094 0.099 0.000 1.262 35 V CA -0.484 61.941 62.300 0.208 0.000 1.030 35 V CB 1.149 33.046 31.823 0.123 0.000 1.074 35 V HN 1.861 nan 8.190 nan 0.000 0.438 36 A N 1.928 124.855 122.820 0.179 0.000 2.306 36 A HA 0.882 5.050 4.320 -0.253 0.000 0.314 36 A C -0.508 177.064 177.584 -0.020 0.000 1.164 36 A CA -0.685 51.409 52.037 0.095 0.000 0.822 36 A CB 1.427 20.538 19.000 0.185 0.000 1.130 36 A HN 1.572 nan 8.150 nan 0.000 0.496 37 V N 2.928 122.777 119.914 -0.109 0.000 2.407 37 V HA 0.306 4.274 4.120 -0.253 0.000 0.291 37 V C 0.144 176.174 176.094 -0.106 0.000 1.018 37 V CA -0.658 61.496 62.300 -0.243 0.000 0.842 37 V CB 1.371 32.944 31.823 -0.416 0.000 0.996 37 V HN 0.921 nan 8.190 nan 0.000 0.426 38 K N 5.529 125.889 120.400 -0.067 0.000 2.285 38 K HA 0.543 4.711 4.320 -0.253 0.000 0.286 38 K C -0.863 175.714 176.600 -0.039 0.000 1.072 38 K CA -0.329 55.945 56.287 -0.021 0.000 0.913 38 K CB 0.542 33.053 32.500 0.018 0.000 1.067 38 K HN 0.639 nan 8.250 nan 0.000 0.479 39 I N 6.237 126.781 120.570 -0.043 0.000 2.328 39 I HA 0.183 4.201 4.170 -0.253 0.000 0.287 39 I C -0.469 175.584 176.117 -0.106 0.000 1.012 39 I CA -1.083 60.162 61.300 -0.092 0.000 1.195 39 I CB 1.454 39.435 38.000 -0.031 0.000 1.350 39 I HN 0.318 nan 8.210 nan 0.000 0.464 40 V N 1.888 121.714 119.914 -0.147 0.000 2.604 40 V HA 0.508 4.476 4.120 -0.253 0.000 0.305 40 V C -0.552 175.462 176.094 -0.132 0.000 1.043 40 V CA -0.670 61.563 62.300 -0.111 0.000 0.888 40 V CB 2.205 33.979 31.823 -0.082 0.000 0.995 40 V HN 0.607 nan 8.190 nan 0.000 0.429 41 D N 4.460 124.804 120.400 -0.094 0.000 2.441 41 D HA 0.354 4.842 4.640 -0.253 0.000 0.221 41 D C 1.095 177.356 176.300 -0.065 0.000 1.156 41 D CA -0.199 53.751 54.000 -0.084 0.000 0.896 41 D CB 1.471 42.235 40.800 -0.060 0.000 1.028 41 D HN 0.679 nan 8.370 nan 0.000 0.509 42 M N 1.939 121.498 119.600 -0.067 0.000 2.144 42 M HA -0.215 4.113 4.480 -0.253 0.000 0.260 42 M C 1.186 177.464 176.300 -0.037 0.000 1.067 42 M CA 1.373 56.643 55.300 -0.050 0.000 1.095 42 M CB -0.119 32.453 32.600 -0.046 0.000 1.365 42 M HN 0.008 nan 8.290 nan 0.000 0.406 43 K N 1.784 122.164 120.400 -0.033 0.000 2.307 43 K HA 0.215 4.383 4.320 -0.253 0.000 0.240 43 K C -0.474 176.112 176.600 -0.024 0.000 1.214 43 K CA 0.061 56.333 56.287 -0.024 0.000 1.149 43 K CB -0.076 32.413 32.500 -0.019 0.000 1.668 43 K HN 0.150 nan 8.250 nan 0.000 0.314 49 P HA -0.163 nan 4.420 nan 0.000 0.216 49 P C 1.403 178.678 177.300 -0.041 0.000 1.153 49 P CA 1.685 64.763 63.100 -0.036 0.000 0.858 49 P CB 0.221 31.904 31.700 -0.027 0.000 0.789 50 E N -0.802 119.375 120.200 -0.037 0.000 2.028 50 E HA -0.229 3.969 4.350 -0.253 0.000 0.191 50 E C 2.072 178.645 176.600 -0.045 0.000 0.988 50 E CA 0.929 57.306 56.400 -0.039 0.000 0.799 50 E CB -0.468 29.212 29.700 -0.034 0.000 0.755 50 E HN 0.046 nan 8.360 nan 0.000 0.447 51 N N 1.065 119.739 118.700 -0.043 0.000 2.025 51 N HA -0.200 4.388 4.740 -0.253 0.000 0.194 51 N C 2.126 177.603 175.510 -0.055 0.000 1.044 51 N CA 1.442 54.466 53.050 -0.045 0.000 0.851 51 N CB -0.409 38.055 38.487 -0.040 0.000 1.036 51 N HN 0.247 nan 8.380 nan 0.000 0.422 52 I N 1.526 122.060 120.570 -0.059 0.000 2.264 52 I HA -0.194 3.824 4.170 -0.253 0.000 0.248 52 I C 1.983 178.040 176.117 -0.100 0.000 1.111 52 I CA 1.469 62.724 61.300 -0.074 0.000 1.382 52 I CB -0.381 37.576 38.000 -0.072 0.000 1.060 52 I HN 0.009 nan 8.210 nan 0.000 0.418 53 K N 0.700 121.045 120.400 -0.091 0.000 2.097 53 K HA -0.185 3.983 4.320 -0.253 0.000 0.206 53 K C 2.177 178.715 176.600 -0.104 0.000 1.049 53 K CA 1.412 57.637 56.287 -0.103 0.000 0.933 53 K CB -0.340 32.115 32.500 -0.074 0.000 0.717 53 K HN 0.366 nan 8.250 nan 0.000 0.442 54 K N 0.485 120.834 120.400 -0.084 0.000 2.031 54 K HA -0.142 4.026 4.320 -0.253 0.000 0.205 54 K C 2.014 178.558 176.600 -0.093 0.000 1.049 54 K CA 1.491 57.732 56.287 -0.077 0.000 0.939 54 K CB -0.034 32.433 32.500 -0.055 0.000 0.717 54 K HN 0.165 nan 8.250 nan 0.000 0.438 55 E N 0.648 120.793 120.200 -0.091 0.000 2.085 55 E HA -0.208 3.990 4.350 -0.253 0.000 0.194 55 E C 1.947 178.422 176.600 -0.208 0.000 0.994 55 E CA 1.432 57.774 56.400 -0.097 0.000 0.801 55 E CB -0.054 29.606 29.700 -0.067 0.000 0.743 55 E HN 0.360 nan 8.360 nan 0.000 0.453 56 I N 0.390 120.812 120.570 -0.245 0.000 2.252 56 I HA -0.304 3.714 4.170 -0.253 0.000 0.245 56 I C 2.807 178.708 176.117 -0.361 0.000 1.102 56 I CA 0.673 61.738 61.300 -0.392 0.000 1.385 56 I CB -0.372 37.427 38.000 -0.334 0.000 1.064 56 I HN 0.396 nan 8.210 nan 0.000 0.414 57 C N 1.437 120.612 119.300 -0.207 0.000 2.413 57 C HA -0.165 4.143 4.460 -0.253 0.000 0.276 57 C C 2.759 177.656 174.990 -0.155 0.000 1.236 57 C CA 0.887 59.823 59.018 -0.137 0.000 1.735 57 C CB -0.843 26.845 27.740 -0.087 0.000 2.031 57 C HN 0.394 nan 8.230 nan 0.000 0.474 58 I N 1.033 121.503 120.570 -0.167 0.000 2.226 58 I HA -0.168 3.850 4.170 -0.253 0.000 0.245 58 I C 2.366 178.304 176.117 -0.299 0.000 1.100 58 I CA 1.441 62.638 61.300 -0.172 0.000 1.374 58 I CB -0.771 37.164 38.000 -0.108 0.000 1.057 58 I HN 0.482 nan 8.210 nan 0.000 0.413 59 N N 1.320 119.767 118.700 -0.421 0.000 2.120 59 N HA -0.178 4.410 4.740 -0.253 0.000 0.188 59 N C 1.721 177.029 175.510 -0.336 0.000 1.024 59 N CA 1.275 54.006 53.050 -0.531 0.000 0.852 59 N CB -0.125 37.869 38.487 -0.822 0.000 1.003 59 N HN 0.405 nan 8.380 nan 0.000 0.424 60 K N 0.411 120.633 120.400 -0.297 0.000 2.211 60 K HA -0.033 4.135 4.320 -0.253 0.000 0.204 60 K C 1.804 178.433 176.600 0.047 0.000 1.047 60 K CA 0.915 57.223 56.287 0.035 0.000 0.935 60 K CB -0.062 32.483 32.500 0.076 0.000 0.728 60 K HN 0.242 nan 8.250 nan 0.000 0.452 61 M N 0.642 120.228 119.600 -0.024 0.000 2.558 61 M HA 0.040 4.368 4.480 -0.253 0.000 0.255 61 M C 0.162 176.499 176.300 0.061 0.000 1.113 61 M CA 0.499 55.808 55.300 0.014 0.000 1.097 61 M CB 0.159 32.749 32.600 -0.016 0.000 1.426 61 M HN -0.022 nan 8.290 nan 0.000 0.488 62 L N 1.080 122.318 121.223 0.026 0.000 2.290 62 L HA 0.303 4.491 4.340 -0.253 0.000 0.284 62 L C -0.179 176.759 176.870 0.113 0.000 1.078 62 L CA -0.412 54.498 54.840 0.116 0.000 0.815 62 L CB 0.360 42.380 42.059 -0.066 0.000 1.162 62 L HN 0.086 nan 8.230 nan 0.000 0.435 63 N N 2.376 121.155 118.700 0.132 0.000 2.732 63 N HA 0.267 4.855 4.740 -0.253 0.000 0.247 63 N C -1.386 173.983 175.510 -0.234 0.000 1.305 63 N CA -0.364 52.683 53.050 -0.005 0.000 0.762 63 N CB 0.551 39.075 38.487 0.062 0.000 1.361 63 N HN 0.609 nan 8.380 nan 0.000 0.545 64 H N 1.514 120.339 119.070 -0.409 0.000 3.085 64 H HA 0.154 4.558 4.556 -0.255 0.000 0.356 64 H C 0.252 175.443 175.328 -0.227 0.000 1.178 64 H CA -0.378 55.360 56.048 -0.516 0.000 1.214 64 H CB 1.782 30.883 29.762 -1.102 0.000 1.881 64 H HN 0.516 nan 8.280 nan 0.000 0.538 65 E N 2.670 122.564 120.200 -0.512 0.000 2.401 65 E HA -0.151 4.048 4.350 -0.253 0.000 0.199 65 E C -0.239 176.349 176.600 -0.021 0.000 1.023 65 E CA 1.135 57.403 56.400 -0.220 0.000 0.859 65 E CB -0.139 29.415 29.700 -0.244 0.000 0.780 65 E HN 0.507 nan 8.360 nan 0.000 0.523 66 N N -0.033 118.779 118.700 0.187 0.000 2.275 66 N HA 0.183 4.771 4.740 -0.253 0.000 0.236 66 N C -1.267 174.354 175.510 0.185 0.000 1.154 66 N CA -0.135 53.037 53.050 0.203 0.000 0.866 66 N CB 1.540 40.170 38.487 0.238 0.000 1.093 66 N HN -0.119 nan 8.380 nan 0.000 0.515 67 V N 1.047 121.063 119.914 0.170 0.000 2.577 67 V HA 0.256 4.224 4.120 -0.253 0.000 0.303 67 V C 0.139 176.318 176.094 0.141 0.000 1.042 67 V CA -1.021 61.397 62.300 0.196 0.000 0.872 67 V CB 2.194 34.148 31.823 0.218 0.000 0.998 67 V HN -0.173 nan 8.190 nan 0.000 0.423 68 V N 4.502 124.523 119.914 0.178 0.000 2.539 68 V HA -0.015 3.953 4.120 -0.253 0.000 0.300 68 V C 0.683 176.810 176.094 0.055 0.000 1.019 68 V CA 0.273 62.642 62.300 0.116 0.000 1.160 68 V CB 0.247 32.164 31.823 0.157 0.000 0.901 68 V HN 0.809 nan 8.190 nan 0.000 0.481 69 K N 4.307 124.680 120.400 -0.045 0.000 2.382 69 K HA 0.255 4.423 4.320 -0.253 0.000 0.275 69 K C -0.624 175.802 176.600 -0.289 0.000 1.009 69 K CA -0.030 56.163 56.287 -0.158 0.000 0.970 69 K CB 0.357 32.725 32.500 -0.219 0.000 0.934 69 K HN 0.480 nan 8.250 nan 0.000 0.479 70 F N 4.581 124.332 119.950 -0.331 0.000 2.411 70 F HA 0.259 4.655 4.527 -0.219 0.000 0.352 70 F C -0.419 175.251 175.800 -0.217 0.000 1.123 70 F CA -0.549 57.299 58.000 -0.253 0.000 1.044 70 F CB 0.555 39.501 39.000 -0.090 0.000 1.135 70 F HN 0.600 nan 8.300 nan 0.000 0.461 71 Y N 3.828 123.820 120.300 -0.512 0.000 2.389 71 Y HA 0.542 4.930 4.550 -0.271 0.000 0.292 71 Y C 1.411 176.886 175.900 -0.709 0.000 1.117 71 Y CA 0.044 57.876 58.100 -0.446 0.000 1.195 71 Y CB -0.266 38.057 38.460 -0.228 0.000 1.076 71 Y HN 0.684 nan 8.280 nan 0.000 0.548 72 G N -1.155 107.051 108.800 -0.989 0.000 2.315 72 G HA2 0.419 4.227 3.960 -0.253 0.000 0.294 72 G HA3 0.419 4.227 3.960 -0.253 0.000 0.294 72 G C -2.104 172.731 174.900 -0.109 0.000 1.300 72 G CA -0.700 44.004 45.100 -0.660 0.000 0.843 72 G HN 0.369 nan 8.290 nan 0.000 0.527 73 H N -1.563 117.595 119.070 0.148 0.000 2.974 73 H HA 0.858 5.308 4.556 -0.176 0.000 0.366 73 H C -0.721 174.770 175.328 0.271 0.000 1.155 73 H CA -1.006 55.253 56.048 0.351 0.000 1.186 73 H CB 1.894 31.897 29.762 0.402 0.000 1.799 73 H HN 0.606 nan 8.280 nan 0.000 0.541 74 R N 2.402 123.179 120.500 0.462 0.000 2.480 74 R HA 0.357 4.545 4.340 -0.253 0.000 0.306 74 R C 0.523 177.059 176.300 0.393 0.000 0.958 74 R CA -0.772 55.538 56.100 0.350 0.000 0.861 74 R CB 0.787 31.315 30.300 0.381 0.000 1.171 74 R HN 0.746 nan 8.270 nan 0.000 0.445 75 R N 2.097 122.771 120.500 0.291 0.000 2.177 75 R HA -0.162 4.026 4.340 -0.253 0.000 0.221 75 R C -0.002 176.421 176.300 0.204 0.000 1.110 75 R CA 1.280 57.513 56.100 0.222 0.000 0.875 75 R CB -0.798 29.599 30.300 0.163 0.000 0.810 75 R HN 0.811 nan 8.270 nan 0.000 0.437 76 E N -0.006 120.312 120.200 0.198 0.000 2.257 76 E HA -0.185 4.013 4.350 -0.253 0.000 0.217 76 E C 0.471 177.147 176.600 0.127 0.000 1.248 76 E CA 1.135 57.660 56.400 0.207 0.000 0.691 76 E CB -1.429 28.520 29.700 0.416 0.000 1.185 76 E HN 0.731 nan 8.360 nan 0.000 0.377 77 G N 1.099 109.951 108.800 0.087 0.000 2.574 77 G HA2 -0.443 3.365 3.960 -0.253 0.000 0.301 77 G HA3 -0.443 3.365 3.960 -0.253 0.000 0.301 77 G C 0.458 175.372 174.900 0.025 0.000 1.166 77 G CA 0.293 45.424 45.100 0.052 0.000 0.971 77 G HN 0.485 nan 8.290 nan 0.000 0.542 78 N N 1.019 119.720 118.700 0.001 0.000 2.389 78 N HA 0.452 5.040 4.740 -0.253 0.000 0.260 78 N C -0.398 175.066 175.510 -0.077 0.000 1.191 78 N CA -0.070 52.963 53.050 -0.027 0.000 0.885 78 N CB 0.571 39.046 38.487 -0.020 0.000 1.162 78 N HN 0.374 nan 8.380 nan 0.000 0.512 79 I N 1.173 121.668 120.570 -0.126 0.000 2.698 79 I HA 0.195 4.213 4.170 -0.253 0.000 0.276 79 I C -0.266 175.547 176.117 -0.505 0.000 1.166 79 I CA -0.533 60.580 61.300 -0.312 0.000 1.101 79 I CB 0.521 38.307 38.000 -0.355 0.000 1.305 79 I HN 0.017 nan 8.210 nan 0.000 0.526 80 Q N 3.610 123.230 119.800 -0.299 0.000 2.274 80 Q HA 0.089 4.277 4.340 -0.253 0.000 0.280 80 Q C -1.160 174.661 176.000 -0.299 0.000 1.047 80 Q CA 0.578 56.270 55.803 -0.185 0.000 0.907 80 Q CB 0.723 29.415 28.738 -0.077 0.000 1.171 80 Q HN 0.284 nan 8.270 nan 0.000 0.381 81 Y N 2.896 123.244 120.300 0.081 0.000 2.478 81 Y HA 0.313 4.706 4.550 -0.261 0.000 0.329 81 Y C 0.036 175.956 175.900 0.032 0.000 0.967 81 Y CA -0.413 57.669 58.100 -0.030 0.000 1.255 81 Y CB 0.735 39.170 38.460 -0.041 0.000 1.103 81 Y HN 0.332 nan 8.280 nan 0.000 0.497 82 L N 4.671 125.960 121.223 0.110 0.000 2.260 82 L HA 0.383 4.571 4.340 -0.253 0.000 0.289 82 L C -0.869 176.038 176.870 0.061 0.000 1.057 82 L CA -0.480 54.510 54.840 0.251 0.000 0.811 82 L CB 0.431 42.646 42.059 0.259 0.000 1.184 82 L HN 0.435 nan 8.230 nan 0.000 0.429 83 F N 4.715 124.708 119.950 0.072 0.000 2.390 83 F HA 0.476 4.973 4.527 -0.049 0.000 0.361 83 F C 0.206 176.028 175.800 0.035 0.000 1.124 83 F CA -0.178 57.814 58.000 -0.015 0.000 1.149 83 F CB 0.638 39.544 39.000 -0.156 0.000 1.160 83 F HN 0.255 nan 8.300 nan 0.000 0.501 84 L N 1.240 122.580 121.223 0.195 0.000 2.279 84 L HA 0.447 4.635 4.340 -0.253 0.000 0.262 84 L C 0.134 177.083 176.870 0.130 0.000 1.019 84 L CA -1.238 53.639 54.840 0.062 0.000 0.823 84 L CB 1.399 43.531 42.059 0.123 0.000 1.358 84 L HN 0.402 nan 8.230 nan 0.000 0.432 85 E N 0.483 120.654 120.200 -0.048 0.000 2.414 85 E HA -0.067 4.131 4.350 -0.253 0.000 0.263 85 E C -1.577 175.180 176.600 0.263 0.000 1.000 85 E CA -0.074 56.429 56.400 0.171 0.000 0.914 85 E CB 0.566 30.293 29.700 0.045 0.000 0.948 85 E HN 0.367 nan 8.360 nan 0.000 0.444 86 Y N 4.713 125.129 120.300 0.194 0.000 2.327 86 Y HA 0.271 4.668 4.550 -0.254 0.000 0.336 86 Y C -0.972 174.990 175.900 0.104 0.000 1.035 86 Y CA -1.356 56.823 58.100 0.131 0.000 1.165 86 Y CB 0.661 39.201 38.460 0.133 0.000 1.181 86 Y HN 0.434 nan 8.280 nan 0.000 0.494 87 C N 6.197 125.210 119.300 -0.478 0.000 2.301 87 C HA 0.190 4.498 4.460 -0.253 0.000 0.313 87 C C 1.551 176.126 174.990 -0.692 0.000 1.121 87 C CA -0.096 58.648 59.018 -0.457 0.000 1.507 87 C CB -0.894 26.746 27.740 -0.167 0.000 1.975 87 C HN 1.002 nan 8.230 nan 0.000 0.425 88 S N 1.758 116.936 115.700 -0.871 0.000 2.440 88 S HA -0.116 4.202 4.470 -0.253 0.000 0.238 88 S C 1.815 176.319 174.600 -0.160 0.000 1.010 88 S CA 1.601 59.505 58.200 -0.492 0.000 0.972 88 S CB -0.299 62.785 63.200 -0.194 0.000 0.774 88 S HN 0.908 nan 8.310 nan 0.000 0.501 89 G N 0.973 109.690 108.800 -0.138 0.000 2.534 89 G HA2 0.409 4.217 3.960 -0.253 0.000 0.217 89 G HA3 0.409 4.217 3.960 -0.253 0.000 0.217 89 G C 0.965 175.841 174.900 -0.039 0.000 1.128 89 G CA 0.232 45.300 45.100 -0.054 0.000 0.784 89 G HN 1.252 nan 8.290 nan 0.000 0.542 90 G N -0.212 108.554 108.800 -0.057 0.000 2.584 90 G HA2 -0.197 3.611 3.960 -0.253 0.000 0.229 90 G HA3 -0.197 3.611 3.960 -0.253 0.000 0.229 90 G C -0.393 174.487 174.900 -0.032 0.000 1.320 90 G CA -0.207 44.881 45.100 -0.020 0.000 0.891 90 G HN 0.489 nan 8.290 nan 0.000 0.573 91 E N -0.120 120.077 120.200 -0.006 0.000 2.301 91 E HA 0.421 4.620 4.350 -0.253 0.000 0.275 91 E C 1.341 177.930 176.600 -0.019 0.000 1.030 91 E CA -0.521 55.875 56.400 -0.007 0.000 0.852 91 E CB 1.800 31.521 29.700 0.035 0.000 1.060 91 E HN 0.537 nan 8.360 nan 0.000 0.401 92 L N 3.760 124.931 121.223 -0.087 0.000 2.127 92 L HA -0.168 4.020 4.340 -0.253 0.000 0.211 92 L C 1.738 178.575 176.870 -0.055 0.000 1.089 92 L CA 1.569 56.305 54.840 -0.173 0.000 0.757 92 L CB -0.481 41.421 42.059 -0.261 0.000 0.899 92 L HN 0.695 nan 8.230 nan 0.000 0.434 93 F N 0.675 120.561 119.950 -0.106 0.000 2.120 93 F HA -0.287 4.089 4.527 -0.253 0.000 0.300 93 F C 1.925 177.696 175.800 -0.048 0.000 1.095 93 F CA 2.145 60.106 58.000 -0.065 0.000 1.249 93 F CB -0.326 38.642 39.000 -0.054 0.000 0.995 93 F HN 0.229 nan 8.300 nan 0.000 0.480 94 D N -0.232 120.252 120.400 0.140 0.000 2.363 94 D HA -0.032 4.456 4.640 -0.253 0.000 0.226 94 D C 1.751 178.033 176.300 -0.030 0.000 1.020 94 D CA 0.433 54.470 54.000 0.062 0.000 0.892 94 D CB -0.159 40.712 40.800 0.118 0.000 0.900 94 D HN 0.354 nan 8.370 nan 0.000 0.531 95 R N 0.006 120.471 120.500 -0.058 0.000 2.334 95 R HA 0.252 4.440 4.340 -0.253 0.000 0.216 95 R C 0.495 176.763 176.300 -0.053 0.000 0.905 95 R CA -0.129 55.954 56.100 -0.029 0.000 1.064 95 R CB 0.808 31.107 30.300 -0.001 0.000 1.046 95 R HN 0.196 nan 8.270 nan 0.000 0.508 96 I N 2.422 122.905 120.570 -0.144 0.000 2.307 96 I HA 0.118 4.136 4.170 -0.253 0.000 0.289 96 I C -0.024 175.976 176.117 -0.194 0.000 1.021 96 I CA -0.397 60.800 61.300 -0.173 0.000 1.224 96 I CB 1.128 38.974 38.000 -0.257 0.000 1.376 96 I HN -0.175 nan 8.210 nan 0.000 0.470 97 E N 8.009 128.133 120.200 -0.127 0.000 2.324 97 E HA 0.159 4.357 4.350 -0.253 0.000 0.271 97 E C -2.305 174.214 176.600 -0.135 0.000 1.028 97 E CA -1.725 54.607 56.400 -0.113 0.000 0.890 97 E CB 0.152 29.807 29.700 -0.075 0.000 1.004 97 E HN 0.288 nan 8.360 nan 0.000 0.431 98 P HA -0.089 nan 4.420 nan 0.000 0.262 98 P C -0.613 176.621 177.300 -0.110 0.000 1.182 98 P CA 0.699 63.721 63.100 -0.129 0.000 0.761 98 P CB 0.344 31.987 31.700 -0.095 0.000 0.795 99 D N 1.536 121.861 120.400 -0.126 0.000 3.059 99 D HA -0.185 4.303 4.640 -0.253 0.000 0.213 99 D C 0.662 176.894 176.300 -0.114 0.000 1.144 99 D CA 1.060 54.988 54.000 -0.121 0.000 0.975 99 D CB -0.694 40.050 40.800 -0.093 0.000 1.125 99 D HN 0.274 nan 8.370 nan 0.000 0.412 100 I N -2.591 117.912 120.570 -0.112 0.000 3.739 100 I HA 0.392 4.410 4.170 -0.253 0.000 0.272 100 I C 2.113 178.168 176.117 -0.102 0.000 1.167 100 I CA 1.656 62.899 61.300 -0.095 0.000 1.386 100 I CB -0.693 37.264 38.000 -0.072 0.000 1.490 100 I HN 0.291 nan 8.210 nan 0.000 0.452 101 G N 2.837 111.573 108.800 -0.108 0.000 2.709 101 G HA2 -0.153 3.655 3.960 -0.253 0.000 0.228 101 G HA3 -0.153 3.655 3.960 -0.253 0.000 0.228 101 G C -0.161 174.703 174.900 -0.060 0.000 1.215 101 G CA 0.181 45.221 45.100 -0.100 0.000 1.003 101 G HN 0.450 nan 8.290 nan 0.000 0.584 102 M N -2.017 117.564 119.600 -0.032 0.000 2.833 102 M HA 0.669 4.997 4.480 -0.253 0.000 0.270 102 M C -3.267 173.033 176.300 0.000 0.000 1.209 102 M CA -1.627 53.672 55.300 -0.001 0.000 0.826 102 M CB 1.273 33.903 32.600 0.050 0.000 1.657 102 M HN 0.360 nan 8.290 nan 0.000 0.492 103 P HA 0.077 nan 4.420 nan 0.000 0.262 103 P C -0.025 177.281 177.300 0.011 0.000 1.182 103 P CA 0.295 63.392 63.100 -0.004 0.000 0.761 103 P CB 0.557 32.248 31.700 -0.017 0.000 0.795 104 E N 4.460 124.679 120.200 0.032 0.000 2.114 104 E HA -0.222 3.976 4.350 -0.253 0.000 0.199 104 E C -0.779 175.874 176.600 0.088 0.000 1.008 104 E CA 1.782 58.242 56.400 0.100 0.000 0.810 104 E CB -1.017 28.766 29.700 0.139 0.000 0.739 104 E HN 0.459 nan 8.360 nan 0.000 0.456 105 P HA -0.143 nan 4.420 nan 0.000 0.215 105 P C 0.606 177.808 177.300 -0.164 0.000 1.153 105 P CA 1.434 64.482 63.100 -0.087 0.000 0.853 105 P CB 0.020 31.671 31.700 -0.081 0.000 0.788 106 D N -0.717 119.585 120.400 -0.163 0.000 2.117 106 D HA -0.112 4.376 4.640 -0.253 0.000 0.197 106 D C 2.012 178.128 176.300 -0.306 0.000 0.987 106 D CA 1.555 55.355 54.000 -0.334 0.000 0.829 106 D CB -0.783 39.884 40.800 -0.222 0.000 0.961 106 D HN 0.049 nan 8.370 nan 0.000 0.460 107 A N 0.878 123.689 122.820 -0.014 0.000 1.933 107 A HA -0.236 3.932 4.320 -0.253 0.000 0.218 107 A C 2.143 179.829 177.584 0.169 0.000 1.175 107 A CA 1.699 53.836 52.037 0.167 0.000 0.628 107 A CB -0.663 18.443 19.000 0.177 0.000 0.814 107 A HN 0.232 nan 8.150 nan 0.000 0.444 108 Q N -0.378 119.431 119.800 0.015 0.000 2.050 108 Q HA -0.259 3.929 4.340 -0.253 0.000 0.202 108 Q C 2.326 177.974 176.000 -0.586 0.000 0.980 108 Q CA 2.005 57.571 55.803 -0.395 0.000 0.840 108 Q CB -0.161 28.131 28.738 -0.743 0.000 0.898 108 Q HN 0.687 nan 8.270 nan 0.000 0.424 109 R N -0.605 119.627 120.500 -0.446 0.000 2.096 109 R HA -0.138 4.050 4.340 -0.253 0.000 0.235 109 R C 1.812 178.043 176.300 -0.115 0.000 1.127 109 R CA 1.727 57.623 56.100 -0.339 0.000 0.968 109 R CB -0.461 29.636 30.300 -0.338 0.000 0.861 109 R HN 0.208 nan 8.270 nan 0.000 0.440 110 F N -0.317 119.626 119.950 -0.012 0.000 2.259 110 F HA 0.036 4.411 4.527 -0.253 0.000 0.298 110 F C 1.877 177.736 175.800 0.098 0.000 1.088 110 F CA 0.428 58.455 58.000 0.045 0.000 1.358 110 F CB -0.795 38.239 39.000 0.056 0.000 1.040 110 F HN 0.009 nan 8.300 nan 0.000 0.505 111 F N 0.272 120.310 119.950 0.147 0.000 2.186 111 F HA -0.155 4.221 4.527 -0.252 0.000 0.299 111 F C 2.575 178.493 175.800 0.196 0.000 1.090 111 F CA 1.688 59.782 58.000 0.157 0.000 1.307 111 F CB -0.740 38.376 39.000 0.193 0.000 1.019 111 F HN 0.061 nan 8.300 nan 0.000 0.489 112 H N -0.806 118.303 119.070 0.066 0.000 2.321 112 H HA -0.184 4.219 4.556 -0.254 0.000 0.300 112 H C 2.222 177.562 175.328 0.020 0.000 1.087 112 H CA 1.461 57.495 56.048 -0.023 0.000 1.319 112 H CB -0.154 29.529 29.762 -0.132 0.000 1.379 112 H HN 0.364 nan 8.280 nan 0.000 0.501 113 Q N 0.123 120.033 119.800 0.183 0.000 2.124 113 Q HA -0.143 4.045 4.340 -0.253 0.000 0.202 113 Q C 2.311 178.357 176.000 0.076 0.000 0.977 113 Q CA 0.960 56.848 55.803 0.141 0.000 0.850 113 Q CB -0.028 28.813 28.738 0.172 0.000 0.901 113 Q HN 0.291 nan 8.270 nan 0.000 0.429 114 L N 0.175 121.410 121.223 0.019 0.000 2.017 114 L HA -0.182 4.006 4.340 -0.253 0.000 0.208 114 L C 2.060 178.848 176.870 -0.136 0.000 1.073 114 L CA 1.748 56.544 54.840 -0.073 0.000 0.745 114 L CB -0.410 41.580 42.059 -0.116 0.000 0.894 114 L HN 0.233 nan 8.230 nan 0.000 0.432 115 M N -0.588 118.893 119.600 -0.198 0.000 2.117 115 M HA -0.143 4.185 4.480 -0.253 0.000 0.262 115 M C 2.428 178.694 176.300 -0.057 0.000 1.065 115 M CA 1.792 56.997 55.300 -0.159 0.000 1.114 115 M CB -1.698 30.842 32.600 -0.099 0.000 1.361 115 M HN 0.443 nan 8.290 nan 0.000 0.408 116 A N 0.294 123.127 122.820 0.022 0.000 1.883 116 A HA -0.065 4.103 4.320 -0.253 0.000 0.217 116 A C 2.444 179.999 177.584 -0.048 0.000 1.186 116 A CA 2.160 54.234 52.037 0.062 0.000 0.624 116 A CB -1.496 17.607 19.000 0.172 0.000 0.822 116 A HN 0.516 nan 8.150 nan 0.000 0.444 117 G N -0.659 108.120 108.800 -0.035 0.000 2.421 117 G HA2 -0.121 3.687 3.960 -0.253 0.000 0.216 117 G HA3 -0.121 3.687 3.960 -0.253 0.000 0.216 117 G C 1.512 176.366 174.900 -0.076 0.000 1.171 117 G CA 1.293 46.345 45.100 -0.081 0.000 0.775 117 G HN 0.342 nan 8.290 nan 0.000 0.543 118 V N 0.458 120.295 119.914 -0.127 0.000 2.407 118 V HA -0.152 3.816 4.120 -0.253 0.000 0.248 118 V C 3.009 178.908 176.094 -0.325 0.000 1.055 118 V CA 1.320 63.456 62.300 -0.272 0.000 1.049 118 V CB -0.318 31.306 31.823 -0.333 0.000 0.662 118 V HN 0.233 nan 8.190 nan 0.000 0.455 119 V N -0.736 119.082 119.914 -0.161 0.000 2.407 119 V HA -0.296 3.672 4.120 -0.253 0.000 0.248 119 V C 2.205 178.290 176.094 -0.015 0.000 1.055 119 V CA 2.482 64.749 62.300 -0.056 0.000 1.049 119 V CB -0.731 31.091 31.823 -0.003 0.000 0.662 119 V HN 0.696 nan 8.190 nan 0.000 0.455 120 Y N 0.454 120.645 120.300 -0.183 0.000 2.114 120 Y HA -0.209 4.188 4.550 -0.255 0.000 0.284 120 Y C 2.206 178.085 175.900 -0.033 0.000 1.143 120 Y CA 1.688 59.677 58.100 -0.184 0.000 1.135 120 Y CB -0.353 37.763 38.460 -0.574 0.000 0.980 120 Y HN 0.135 nan 8.280 nan 0.000 0.499 121 L N -0.577 120.583 121.223 -0.105 0.000 2.012 121 L HA -0.308 3.880 4.340 -0.253 0.000 0.210 121 L C 2.505 179.470 176.870 0.158 0.000 1.073 121 L CA 2.080 56.918 54.840 -0.004 0.000 0.748 121 L CB -0.934 41.255 42.059 0.217 0.000 0.891 121 L HN 0.398 nan 8.230 nan 0.000 0.431 122 H N -1.073 118.068 119.070 0.117 0.000 2.423 122 H HA -0.095 4.308 4.556 -0.254 0.000 0.297 122 H C 2.271 177.678 175.328 0.132 0.000 1.075 122 H CA 0.453 56.672 56.048 0.285 0.000 1.342 122 H CB -0.043 29.863 29.762 0.240 0.000 1.395 122 H HN 0.421 nan 8.280 nan 0.000 0.530 123 G N 0.821 109.685 108.800 0.108 0.000 2.432 123 G HA2 -0.210 3.598 3.960 -0.253 0.000 0.219 123 G HA3 -0.210 3.598 3.960 -0.253 0.000 0.219 123 G C 1.506 176.344 174.900 -0.103 0.000 1.135 123 G CA 0.351 45.448 45.100 -0.004 0.000 0.767 123 G HN 0.410 nan 8.290 nan 0.000 0.550 124 I N 0.222 120.670 120.570 -0.202 0.000 3.812 124 I HA 0.275 4.293 4.170 -0.253 0.000 0.320 124 I C 1.604 177.616 176.117 -0.174 0.000 1.276 124 I CA 0.711 61.880 61.300 -0.219 0.000 1.164 124 I CB -0.095 37.694 38.000 -0.350 0.000 1.009 124 I HN 0.279 nan 8.210 nan 0.000 0.431 125 G N 2.330 111.011 108.800 -0.200 0.000 2.136 125 G HA2 -0.273 3.535 3.960 -0.253 0.000 0.242 125 G HA3 -0.273 3.535 3.960 -0.253 0.000 0.242 125 G C 0.259 174.974 174.900 -0.309 0.000 0.989 125 G CA 0.404 45.194 45.100 -0.516 0.000 0.682 125 G HN 0.592 nan 8.290 nan 0.000 0.522 126 I N -1.765 118.909 120.570 0.173 0.000 2.530 126 I HA 0.863 4.881 4.170 -0.253 0.000 0.297 126 I C -0.239 176.241 176.117 0.604 0.000 1.011 126 I CA -0.736 60.781 61.300 0.362 0.000 1.107 126 I CB 2.492 40.618 38.000 0.210 0.000 1.285 126 I HN 0.073 nan 8.210 nan 0.000 0.436 127 T N 3.015 117.874 114.554 0.508 0.000 2.823 127 T HA 0.260 4.458 4.350 -0.253 0.000 0.279 127 T C 0.622 175.500 174.700 0.296 0.000 0.998 127 T CA -0.290 62.012 62.100 0.337 0.000 0.994 127 T CB 0.894 69.800 68.868 0.064 0.000 0.960 127 T HN 0.795 nan 8.240 nan 0.000 0.448 128 H N 4.482 123.660 119.070 0.181 0.000 2.372 128 H HA 0.106 4.510 4.556 -0.254 0.000 0.301 128 H C 1.266 176.596 175.328 0.004 0.000 1.065 128 H CA 1.770 57.843 56.048 0.041 0.000 1.364 128 H CB 0.196 29.913 29.762 -0.075 0.000 1.406 128 H HN 0.827 nan 8.280 nan 0.000 0.521 129 R N -0.454 120.170 120.500 0.206 0.000 3.922 129 R HA -0.183 4.005 4.340 -0.253 0.000 0.447 129 R C -0.553 175.830 176.300 0.140 0.000 1.035 129 R CA 1.195 57.374 56.100 0.132 0.000 1.289 129 R CB -1.573 28.767 30.300 0.066 0.000 1.906 129 R HN 0.346 nan 8.270 nan 0.000 0.540 130 D N 0.210 120.789 120.400 0.299 0.000 3.216 130 D HA 0.262 4.750 4.640 -0.253 0.000 0.348 130 D C -0.439 175.909 176.300 0.081 0.000 1.407 130 D CA -0.260 53.839 54.000 0.164 0.000 0.744 130 D CB 0.270 41.109 40.800 0.066 0.000 1.264 130 D HN 0.150 nan 8.370 nan 0.000 0.543 131 I N 2.232 122.774 120.570 -0.047 0.000 2.517 131 I HA 0.150 4.168 4.170 -0.253 0.000 0.285 131 I C 0.491 176.407 176.117 -0.335 0.000 1.106 131 I CA 0.541 61.672 61.300 -0.283 0.000 1.402 131 I CB 0.284 38.159 38.000 -0.208 0.000 1.399 131 I HN 0.083 nan 8.210 nan 0.000 0.535 132 K N 5.188 125.331 120.400 -0.430 0.000 2.607 132 K HA 0.419 4.587 4.320 -0.253 0.000 0.287 132 K C -2.894 173.511 176.600 -0.325 0.000 0.996 132 K CA -1.487 54.389 56.287 -0.687 0.000 0.876 132 K CB 1.182 33.005 32.500 -1.130 0.000 1.496 132 K HN -0.081 nan 8.250 nan 0.000 0.415 133 P HA -0.247 nan 4.420 nan 0.000 0.217 133 P C 0.587 177.889 177.300 0.004 0.000 1.148 133 P CA 1.427 64.520 63.100 -0.012 0.000 0.828 133 P CB 0.110 31.895 31.700 0.143 0.000 0.783 134 E N -1.329 118.845 120.200 -0.043 0.000 2.347 134 E HA -0.086 4.112 4.350 -0.253 0.000 0.196 134 E C 0.802 177.342 176.600 -0.100 0.000 1.008 134 E CA 0.881 57.224 56.400 -0.096 0.000 0.852 134 E CB -0.988 28.589 29.700 -0.205 0.000 0.783 134 E HN 0.335 nan 8.360 nan 0.000 0.505 135 N N 0.467 119.092 118.700 -0.126 0.000 2.203 135 N HA 0.188 4.776 4.740 -0.253 0.000 0.207 135 N C -0.322 175.114 175.510 -0.124 0.000 1.130 135 N CA 0.068 53.051 53.050 -0.112 0.000 0.861 135 N CB 0.851 39.269 38.487 -0.115 0.000 1.005 135 N HN 0.152 nan 8.380 nan 0.000 0.507 136 L N 1.648 122.797 121.223 -0.122 0.000 2.294 136 L HA 0.470 4.658 4.340 -0.253 0.000 0.283 136 L C -0.257 176.545 176.870 -0.113 0.000 1.015 136 L CA -0.400 54.364 54.840 -0.127 0.000 0.831 136 L CB 1.364 43.332 42.059 -0.152 0.000 1.217 136 L HN -0.237 nan 8.230 nan 0.000 0.420 137 L N 3.703 124.876 121.223 -0.085 0.000 2.358 137 L HA 0.571 4.759 4.340 -0.253 0.000 0.268 137 L C -0.675 176.138 176.870 -0.095 0.000 1.032 137 L CA -1.027 53.766 54.840 -0.078 0.000 0.805 137 L CB 1.631 43.665 42.059 -0.042 0.000 1.253 137 L HN 0.301 nan 8.230 nan 0.000 0.452 138 L N 1.285 122.451 121.223 -0.094 0.000 2.341 138 L HA 0.389 4.577 4.340 -0.253 0.000 0.278 138 L C -0.268 176.565 176.870 -0.063 0.000 1.005 138 L CA -0.622 54.177 54.840 -0.068 0.000 0.818 138 L CB 1.260 43.280 42.059 -0.064 0.000 1.259 138 L HN 0.596 nan 8.230 nan 0.000 0.418 139 D N 2.196 122.576 120.400 -0.033 0.000 2.478 139 D HA 0.089 4.577 4.640 -0.253 0.000 0.274 139 D C 0.992 177.270 176.300 -0.037 0.000 1.234 139 D CA -0.324 53.639 54.000 -0.061 0.000 1.069 139 D CB 0.634 41.419 40.800 -0.025 0.000 1.113 139 D HN 0.507 nan 8.370 nan 0.000 0.571 140 E N 0.555 120.732 120.200 -0.038 0.000 2.130 140 E HA -0.284 3.914 4.350 -0.253 0.000 0.196 140 E C 1.243 177.854 176.600 0.018 0.000 0.998 140 E CA 1.239 57.636 56.400 -0.006 0.000 0.806 140 E CB -0.530 29.176 29.700 0.010 0.000 0.738 140 E HN 0.539 nan 8.360 nan 0.000 0.459 141 R N 0.705 121.220 120.500 0.025 0.000 2.391 141 R HA 0.044 4.232 4.340 -0.253 0.000 0.249 141 R C -0.348 175.989 176.300 0.061 0.000 0.957 141 R CA 0.299 56.420 56.100 0.035 0.000 1.093 141 R CB 0.108 30.425 30.300 0.028 0.000 1.156 141 R HN -0.004 nan 8.270 nan 0.000 0.526 142 D N 0.469 120.920 120.400 0.085 0.000 2.907 142 D HA -0.164 4.324 4.640 -0.253 0.000 0.226 142 D C -1.052 175.393 176.300 0.243 0.000 1.141 142 D CA 1.012 55.119 54.000 0.178 0.000 0.779 142 D CB -1.450 39.470 40.800 0.200 0.000 1.095 142 D HN 0.385 nan 8.370 nan 0.000 0.430 143 N N 0.210 118.993 118.700 0.137 0.000 2.434 143 N HA 0.349 4.937 4.740 -0.253 0.000 0.272 143 N C -0.019 175.556 175.510 0.107 0.000 1.040 143 N CA -0.660 52.470 53.050 0.133 0.000 0.956 143 N CB 1.056 39.587 38.487 0.073 0.000 1.108 143 N HN 0.063 nan 8.380 nan 0.000 0.481 144 L N 2.864 124.168 121.223 0.136 0.000 2.416 144 L HA 0.212 4.400 4.340 -0.253 0.000 0.272 144 L C -0.532 176.360 176.870 0.038 0.000 1.161 144 L CA 0.413 55.276 54.840 0.038 0.000 0.845 144 L CB 0.204 42.292 42.059 0.048 0.000 1.119 144 L HN 0.428 nan 8.230 nan 0.000 0.464 145 K N 6.845 127.249 120.400 0.007 0.000 2.507 145 K HA 0.405 4.573 4.320 -0.253 0.000 0.252 145 K C -0.918 175.699 176.600 0.027 0.000 0.943 145 K CA -0.532 55.778 56.287 0.039 0.000 0.808 145 K CB 1.706 34.230 32.500 0.040 0.000 1.142 145 K HN 0.544 nan 8.250 nan 0.000 0.426 146 I N 2.499 123.102 120.570 0.056 0.000 2.533 146 I HA -0.024 3.994 4.170 -0.253 0.000 0.284 146 I C 0.938 177.116 176.117 0.102 0.000 1.109 146 I CA 0.454 61.756 61.300 0.004 0.000 1.412 146 I CB 0.632 38.637 38.000 0.009 0.000 1.396 146 I HN 0.654 nan 8.210 nan 0.000 0.543 147 S N 3.933 119.637 115.700 0.008 0.000 2.704 147 S HA 0.551 4.869 4.470 -0.253 0.000 0.296 147 S C -0.689 173.899 174.600 -0.020 0.000 1.138 147 S CA -0.773 57.479 58.200 0.086 0.000 0.875 147 S CB 2.017 65.265 63.200 0.080 0.000 1.151 147 S HN 0.741 nan 8.310 nan 0.000 0.500 148 D N -0.405 120.017 120.400 0.038 0.000 4.465 148 D HA -0.155 4.333 4.640 -0.253 0.000 0.244 148 D C -1.018 175.088 176.300 -0.324 0.000 1.062 148 D CA 0.341 54.316 54.000 -0.043 0.000 1.227 148 D CB -1.364 39.406 40.800 -0.050 0.000 0.829 148 D HN 0.525 nan 8.370 nan 0.000 0.402 149 F N 1.094 120.979 119.950 -0.109 0.000 2.730 149 F HA 0.381 4.757 4.527 -0.252 0.000 0.295 149 F C 2.186 177.880 175.800 -0.176 0.000 1.143 149 F CA 0.139 58.018 58.000 -0.202 0.000 1.367 149 F CB 0.678 39.608 39.000 -0.116 0.000 0.970 149 F HN 0.389 nan 8.300 nan 0.000 0.514 150 G N -0.013 108.749 108.800 -0.064 0.000 2.448 150 G HA2 -0.140 3.668 3.960 -0.253 0.000 0.219 150 G HA3 -0.140 3.668 3.960 -0.253 0.000 0.219 150 G C 1.384 176.240 174.900 -0.072 0.000 1.127 150 G CA 0.593 45.660 45.100 -0.055 0.000 0.766 150 G HN 0.406 nan 8.290 nan 0.000 0.552 151 L N 0.233 121.378 121.223 -0.131 0.000 2.693 151 L HA 0.411 4.599 4.340 -0.253 0.000 0.235 151 L C 1.482 178.302 176.870 -0.084 0.000 1.127 151 L CA -0.470 54.312 54.840 -0.098 0.000 0.914 151 L CB 0.236 42.237 42.059 -0.097 0.000 1.193 151 L HN 0.192 nan 8.230 nan 0.000 0.502 152 A N -0.060 122.705 122.820 -0.091 0.000 2.313 152 A HA 0.561 4.730 4.320 -0.253 0.000 0.261 152 A C 0.147 177.770 177.584 0.065 0.000 1.090 152 A CA 0.283 52.327 52.037 0.012 0.000 0.807 152 A CB 0.923 20.014 19.000 0.152 0.000 1.055 152 A HN 0.100 nan 8.150 nan 0.000 0.492 153 T N -0.919 113.704 114.554 0.115 0.000 2.769 153 T HA 0.440 4.638 4.350 -0.253 0.000 0.306 153 T C -1.398 173.395 174.700 0.154 0.000 1.400 153 T CA -0.395 61.764 62.100 0.098 0.000 1.007 153 T CB 1.015 69.925 68.868 0.070 0.000 1.392 153 T HN 0.724 nan 8.240 nan 0.000 0.500 154 V N 4.594 124.563 119.914 0.092 0.000 2.432 154 V HA 0.347 4.315 4.120 -0.253 0.000 0.271 154 V C 0.725 176.885 176.094 0.110 0.000 1.046 154 V CA -0.077 62.267 62.300 0.073 0.000 0.945 154 V CB 0.372 32.194 31.823 -0.002 0.000 0.992 154 V HN 0.838 nan 8.190 nan 0.000 0.471 155 F N 2.871 122.840 119.950 0.031 0.000 2.704 155 F HA 0.513 4.888 4.527 -0.254 0.000 0.304 155 F C 0.689 176.508 175.800 0.033 0.000 1.094 155 F CA -0.452 57.559 58.000 0.017 0.000 1.275 155 F CB 0.241 39.245 39.000 0.006 0.000 1.073 155 F HN 0.332 nan 8.300 nan 0.000 0.586 156 R N 0.669 120.825 120.500 -0.575 0.000 2.514 156 R HA 0.379 4.567 4.340 -0.253 0.000 0.296 156 R C -2.469 173.749 176.300 -0.137 0.000 1.012 156 R CA -0.612 55.256 56.100 -0.387 0.000 0.897 156 R CB 1.579 31.502 30.300 -0.629 0.000 1.184 156 R HN 0.229 nan 8.270 nan 0.000 0.440 157 Y N 3.476 123.675 120.300 -0.168 0.000 2.457 157 Y HA 0.235 4.633 4.550 -0.255 0.000 0.343 157 Y C -0.209 175.641 175.900 -0.084 0.000 0.994 157 Y CA -0.623 57.406 58.100 -0.118 0.000 1.031 157 Y CB 1.748 40.156 38.460 -0.087 0.000 1.246 157 Y HN 0.930 nan 8.280 nan 0.000 0.449 158 N N 4.074 122.504 118.700 -0.450 0.000 2.721 158 N HA -0.343 4.245 4.740 -0.253 0.000 0.249 158 N C -0.170 175.260 175.510 -0.133 0.000 1.072 158 N CA 0.904 53.785 53.050 -0.282 0.000 0.710 158 N CB -0.788 37.600 38.487 -0.165 0.000 0.993 158 N HN 0.766 nan 8.380 nan 0.000 0.547 159 N N -0.785 117.836 118.700 -0.132 0.000 2.741 159 N HA -0.241 4.347 4.740 -0.253 0.000 0.251 159 N C -0.690 174.796 175.510 -0.040 0.000 1.112 159 N CA 1.539 54.541 53.050 -0.081 0.000 0.750 159 N CB -0.233 38.215 38.487 -0.065 0.000 1.119 159 N HN 0.562 nan 8.380 nan 0.000 0.561 160 R N 1.180 121.664 120.500 -0.026 0.000 2.451 160 R HA 0.401 4.589 4.340 -0.253 0.000 0.307 160 R C -0.917 175.395 176.300 0.019 0.000 0.965 160 R CA -0.672 55.433 56.100 0.008 0.000 0.865 160 R CB 0.870 31.182 30.300 0.020 0.000 1.174 160 R HN 0.304 nan 8.270 nan 0.000 0.455 161 E N 3.780 124.007 120.200 0.044 0.000 2.354 161 E HA 0.130 4.328 4.350 -0.253 0.000 0.269 161 E C -0.703 175.946 176.600 0.082 0.000 1.036 161 E CA -0.464 55.991 56.400 0.092 0.000 0.876 161 E CB 0.664 30.476 29.700 0.187 0.000 1.009 161 E HN 0.648 nan 8.360 nan 0.000 0.416 162 R N 4.596 125.150 120.500 0.091 0.000 2.562 162 R HA 0.390 4.578 4.340 -0.253 0.000 0.298 162 R C -0.782 175.528 176.300 0.016 0.000 0.961 162 R CA -0.771 55.349 56.100 0.034 0.000 0.881 162 R CB 0.810 31.119 30.300 0.015 0.000 1.159 162 R HN 0.372 nan 8.270 nan 0.000 0.450 163 L N 3.882 125.056 121.223 -0.082 0.000 2.417 163 L HA 0.289 4.477 4.340 -0.253 0.000 0.268 163 L C 0.160 176.885 176.870 -0.242 0.000 1.158 163 L CA -0.610 54.113 54.840 -0.194 0.000 0.819 163 L CB 0.513 42.409 42.059 -0.272 0.000 1.112 163 L HN 0.488 nan 8.230 nan 0.000 0.458 164 L N 2.463 123.450 121.223 -0.394 0.000 2.375 164 L HA 0.382 4.570 4.340 -0.253 0.000 0.268 164 L C 0.709 177.022 176.870 -0.928 0.000 1.058 164 L CA -0.421 54.126 54.840 -0.488 0.000 0.803 164 L CB 1.244 43.134 42.059 -0.282 0.000 1.212 164 L HN 0.794 nan 8.230 nan 0.000 0.451 165 N N 0.275 118.639 118.700 -0.560 0.000 2.075 165 N HA -0.017 4.571 4.740 -0.253 0.000 0.226 165 N C 0.093 175.538 175.510 -0.108 0.000 1.343 165 N CA -0.391 52.400 53.050 -0.431 0.000 0.881 165 N CB 0.894 39.233 38.487 -0.247 0.000 1.100 165 N HN 0.474 nan 8.380 nan 0.000 0.495 166 K N 1.647 122.025 120.400 -0.036 0.000 2.350 166 K HA 0.213 4.381 4.320 -0.253 0.000 0.279 166 K C -0.388 176.312 176.600 0.166 0.000 1.027 166 K CA -0.189 56.130 56.287 0.053 0.000 0.969 166 K CB 0.866 33.382 32.500 0.028 0.000 0.954 166 K HN 0.020 nan 8.250 nan 0.000 0.474 167 M N 5.379 125.050 119.600 0.118 0.000 2.108 167 M HA 0.231 4.559 4.480 -0.253 0.000 0.354 167 M C -0.577 175.757 176.300 0.057 0.000 1.229 167 M CA -0.673 54.689 55.300 0.103 0.000 1.081 167 M CB 0.473 33.108 32.600 0.058 0.000 1.606 167 M HN 0.833 nan 8.290 nan 0.000 0.467 168 C N 0.815 120.145 119.300 0.050 0.000 3.321 168 C HA 1.029 5.337 4.460 -0.253 0.000 0.329 168 C C 0.158 175.164 174.990 0.027 0.000 1.394 168 C CA 0.044 59.080 59.018 0.031 0.000 1.291 168 C CB 1.076 28.834 27.740 0.029 0.000 1.606 168 C HN 1.144 nan 8.230 nan 0.000 0.463 169 G N 0.549 109.365 108.800 0.027 0.000 2.295 169 G HA2 0.427 4.235 3.960 -0.253 0.000 0.195 169 G HA3 0.427 4.235 3.960 -0.253 0.000 0.195 169 G C -0.831 174.103 174.900 0.058 0.000 1.269 169 G CA 0.043 45.170 45.100 0.045 0.000 1.170 169 G HN 1.641 nan 8.290 nan 0.000 0.511 170 T N 1.344 115.965 114.554 0.110 0.000 2.881 170 T HA 0.488 4.686 4.350 -0.253 0.000 0.291 170 T C 1.304 176.116 174.700 0.186 0.000 0.990 170 T CA -0.335 61.858 62.100 0.154 0.000 0.976 170 T CB 1.725 70.724 68.868 0.218 0.000 0.970 170 T HN 0.660 nan 8.240 nan 0.000 0.438 171 L N 4.432 125.721 121.223 0.109 0.000 2.040 171 L HA -0.131 4.057 4.340 -0.253 0.000 0.228 171 L C -0.626 176.305 176.870 0.103 0.000 1.092 171 L CA 2.310 57.196 54.840 0.077 0.000 0.805 171 L CB -1.559 40.530 42.059 0.050 0.000 0.905 171 L HN 0.500 nan 8.230 nan 0.000 0.443 172 P HA -0.174 nan 4.420 nan 0.000 0.218 172 P C 1.042 178.248 177.300 -0.156 0.000 1.148 172 P CA 1.515 64.560 63.100 -0.090 0.000 0.822 172 P CB -0.082 31.422 31.700 -0.327 0.000 0.784 173 Y N -2.516 117.882 120.300 0.162 0.000 2.462 173 Y HA 0.152 4.551 4.550 -0.252 0.000 0.261 173 Y C 1.211 177.285 175.900 0.289 0.000 1.146 173 Y CA -0.308 57.919 58.100 0.212 0.000 1.283 173 Y CB -0.273 38.259 38.460 0.120 0.000 1.090 173 Y HN -0.282 nan 8.280 nan 0.000 0.526 174 V N 1.426 121.499 119.914 0.266 0.000 2.715 174 V HA 0.413 4.381 4.120 -0.253 0.000 0.299 174 V C 0.455 176.379 176.094 -0.283 0.000 1.054 174 V CA -0.856 61.467 62.300 0.037 0.000 1.077 174 V CB 0.698 32.492 31.823 -0.048 0.000 0.972 174 V HN 0.266 nan 8.190 nan 0.000 0.484 175 A N 8.421 130.893 122.820 -0.581 0.000 2.407 175 A HA 0.468 4.636 4.320 -0.253 0.000 0.248 175 A C -0.944 176.061 177.584 -0.965 0.000 1.082 175 A CA -0.980 50.294 52.037 -1.270 0.000 0.785 175 A CB 0.129 18.690 19.000 -0.732 0.000 1.020 175 A HN 0.741 nan 8.150 nan 0.000 0.489 176 P HA -0.248 nan 4.420 nan 0.000 0.216 176 P C 1.032 178.064 177.300 -0.447 0.000 1.150 176 P CA 1.711 64.395 63.100 -0.693 0.000 0.843 176 P CB 0.043 31.372 31.700 -0.617 0.000 0.787 177 E N 0.237 120.187 120.200 -0.417 0.000 2.204 177 E HA -0.176 4.022 4.350 -0.253 0.000 0.195 177 E C 1.993 178.378 176.600 -0.358 0.000 0.990 177 E CA 0.849 57.081 56.400 -0.280 0.000 0.821 177 E CB -1.326 28.260 29.700 -0.189 0.000 0.750 177 E HN 0.169 nan 8.360 nan 0.000 0.477 178 L N 0.957 121.817 121.223 -0.604 0.000 2.191 178 L HA -0.028 4.160 4.340 -0.253 0.000 0.212 178 L C 2.166 178.880 176.870 -0.261 0.000 1.103 178 L CA 1.355 55.789 54.840 -0.676 0.000 0.769 178 L CB -0.467 41.187 42.059 -0.676 0.000 0.908 178 L HN 0.133 nan 8.230 nan 0.000 0.438 179 L N -1.680 119.398 121.223 -0.242 0.000 2.416 179 L HA 0.003 4.191 4.340 -0.253 0.000 0.216 179 L C 2.084 178.896 176.870 -0.097 0.000 1.098 179 L CA 0.383 55.134 54.840 -0.149 0.000 0.840 179 L CB -0.222 41.729 42.059 -0.179 0.000 0.981 179 L HN 0.187 nan 8.230 nan 0.000 0.462 180 K N -0.161 120.178 120.400 -0.101 0.000 2.313 180 K HA 0.175 4.343 4.320 -0.253 0.000 0.197 180 K C 0.370 176.966 176.600 -0.007 0.000 1.061 180 K CA 0.102 56.357 56.287 -0.053 0.000 0.980 180 K CB 0.475 32.937 32.500 -0.063 0.000 0.888 180 K HN 0.147 nan 8.250 nan 0.000 0.502 181 R N 0.826 121.344 120.500 0.030 0.000 2.787 181 R HA 0.321 4.509 4.340 -0.253 0.000 0.271 181 R C 0.582 176.963 176.300 0.135 0.000 0.993 181 R CA -0.609 55.540 56.100 0.081 0.000 0.993 181 R CB 1.400 31.765 30.300 0.107 0.000 1.155 181 R HN -0.018 nan 8.270 nan 0.000 0.486 182 R N 0.697 121.236 120.500 0.066 0.000 2.073 182 R HA -0.027 4.161 4.340 -0.253 0.000 0.229 182 R C -0.147 176.119 176.300 -0.057 0.000 1.120 182 R CA 1.375 57.488 56.100 0.021 0.000 0.967 182 R CB 0.471 30.761 30.300 -0.018 0.000 0.862 182 R HN 0.607 nan 8.270 nan 0.000 0.436 183 E N -0.838 119.307 120.200 -0.091 0.000 2.312 183 E HA 0.347 4.545 4.350 -0.253 0.000 0.267 183 E C -1.444 175.035 176.600 -0.202 0.000 0.894 183 E CA -0.803 55.403 56.400 -0.323 0.000 0.773 183 E CB 1.984 31.535 29.700 -0.248 0.000 1.241 183 E HN 0.055 nan 8.360 nan 0.000 0.432 184 F N -2.081 117.801 119.950 -0.115 0.000 2.693 184 F HA 0.376 4.750 4.527 -0.254 0.000 0.309 184 F C -0.631 175.084 175.800 -0.141 0.000 1.129 184 F CA -1.209 56.721 58.000 -0.115 0.000 0.948 184 F CB 0.626 39.589 39.000 -0.062 0.000 1.315 184 F HN 0.298 nan 8.300 nan 0.000 0.447 185 H N 1.335 120.521 119.070 0.193 0.000 2.764 185 H HA 0.425 4.829 4.556 -0.254 0.000 0.341 185 H C 0.775 176.146 175.328 0.073 0.000 1.072 185 H CA 0.702 56.799 56.048 0.082 0.000 1.444 185 H CB 1.925 31.713 29.762 0.043 0.000 1.458 185 H HN 0.954 nan 8.280 nan 0.000 0.572 186 A N 4.042 126.871 122.820 0.015 0.000 1.855 186 A HA -0.167 4.001 4.320 -0.253 0.000 0.215 186 A C 2.146 179.531 177.584 -0.331 0.000 1.191 186 A CA 1.482 53.401 52.037 -0.197 0.000 0.613 186 A CB -0.355 18.315 19.000 -0.550 0.000 0.829 186 A HN 0.837 nan 8.150 nan 0.000 0.442 187 E N -0.336 119.516 120.200 -0.580 0.000 2.065 187 E HA -0.201 3.997 4.350 -0.253 0.000 0.201 187 E C -0.525 176.040 176.600 -0.058 0.000 1.016 187 E CA 1.806 57.912 56.400 -0.490 0.000 0.818 187 E CB -1.128 28.321 29.700 -0.418 0.000 0.749 187 E HN 0.477 nan 8.360 nan 0.000 0.453 188 P HA -0.129 nan 4.420 nan 0.000 0.219 188 P C 1.343 178.731 177.300 0.147 0.000 1.146 188 P CA 0.913 64.076 63.100 0.106 0.000 0.808 188 P CB 0.103 31.866 31.700 0.105 0.000 0.779 189 V N 0.261 120.223 119.914 0.080 0.000 2.358 189 V HA -0.222 3.746 4.120 -0.253 0.000 0.246 189 V C 1.948 178.143 176.094 0.169 0.000 1.047 189 V CA 2.048 64.388 62.300 0.067 0.000 1.035 189 V CB -1.100 30.706 31.823 -0.028 0.000 0.658 189 V HN 0.124 nan 8.190 nan 0.000 0.452 190 D N -0.078 120.423 120.400 0.168 0.000 2.178 190 D HA -0.095 4.393 4.640 -0.253 0.000 0.202 190 D C 2.201 178.630 176.300 0.215 0.000 0.974 190 D CA 1.005 55.129 54.000 0.206 0.000 0.841 190 D CB -0.099 40.876 40.800 0.292 0.000 0.953 190 D HN 0.305 nan 8.370 nan 0.000 0.478 191 V N 1.081 121.137 119.914 0.238 0.000 2.295 191 V HA -0.208 3.760 4.120 -0.253 0.000 0.246 191 V C 2.204 178.456 176.094 0.264 0.000 1.049 191 V CA 1.350 63.785 62.300 0.226 0.000 1.024 191 V CB -0.434 31.519 31.823 0.217 0.000 0.648 191 V HN 0.399 nan 8.190 nan 0.000 0.447 192 W N 1.668 123.044 121.300 0.126 0.000 2.333 192 W HA -0.257 4.250 4.660 -0.254 0.000 0.316 192 W C 2.810 179.419 176.519 0.149 0.000 1.215 192 W CA 2.717 60.144 57.345 0.136 0.000 1.278 192 W CB -0.715 28.809 29.460 0.106 0.000 1.154 192 W HN 0.510 nan 8.180 nan 0.000 0.486 193 S N 0.263 116.228 115.700 0.441 0.000 2.383 193 S HA -0.246 4.072 4.470 -0.253 0.000 0.229 193 S C 1.997 176.722 174.600 0.209 0.000 1.030 193 S CA 1.648 60.058 58.200 0.350 0.000 1.002 193 S CB -1.370 61.998 63.200 0.280 0.000 0.829 193 S HN 0.288 nan 8.310 nan 0.000 0.467 194 C N 1.890 121.294 119.300 0.173 0.000 2.422 194 C HA 0.137 4.445 4.460 -0.253 0.000 0.279 194 C C 3.036 178.168 174.990 0.237 0.000 1.305 194 C CA 0.336 59.467 59.018 0.189 0.000 1.757 194 C CB -1.924 25.917 27.740 0.168 0.000 1.962 194 C HN 0.789 nan 8.230 nan 0.000 0.499 195 G N 0.435 109.300 108.800 0.107 0.000 2.402 195 G HA2 -0.190 3.618 3.960 -0.253 0.000 0.216 195 G HA3 -0.190 3.618 3.960 -0.253 0.000 0.216 195 G C 1.453 176.259 174.900 -0.155 0.000 1.162 195 G CA 0.971 46.039 45.100 -0.053 0.000 0.777 195 G HN 0.478 nan 8.290 nan 0.000 0.539 196 I N 0.788 121.262 120.570 -0.159 0.000 2.315 196 I HA -0.057 3.961 4.170 -0.253 0.000 0.248 196 I C 2.610 178.702 176.117 -0.042 0.000 1.117 196 I CA 0.852 62.040 61.300 -0.186 0.000 1.404 196 I CB -0.295 37.620 38.000 -0.142 0.000 1.071 196 I HN 0.030 nan 8.210 nan 0.000 0.419 197 V N 0.769 120.754 119.914 0.119 0.000 2.343 197 V HA -0.271 3.697 4.120 -0.253 0.000 0.247 197 V C 2.586 178.715 176.094 0.059 0.000 1.051 197 V CA 2.077 64.459 62.300 0.135 0.000 1.036 197 V CB -0.733 31.173 31.823 0.139 0.000 0.654 197 V HN 0.512 nan 8.190 nan 0.000 0.451 198 L N -0.252 121.004 121.223 0.054 0.000 2.046 198 L HA -0.201 3.987 4.340 -0.253 0.000 0.208 198 L C 2.561 179.333 176.870 -0.164 0.000 1.077 198 L CA 2.328 57.138 54.840 -0.049 0.000 0.747 198 L CB -0.617 41.306 42.059 -0.227 0.000 0.896 198 L HN 0.409 nan 8.230 nan 0.000 0.432 199 T N 0.096 114.523 114.554 -0.211 0.000 2.720 199 T HA -0.183 4.015 4.350 -0.253 0.000 0.268 199 T C 1.884 176.408 174.700 -0.294 0.000 1.037 199 T CA 1.341 63.261 62.100 -0.300 0.000 1.144 199 T CB -0.290 68.331 68.868 -0.412 0.000 0.864 199 T HN 0.546 nan 8.240 nan 0.000 0.444 200 A N 1.502 124.188 122.820 -0.223 0.000 1.877 200 A HA -0.042 4.126 4.320 -0.253 0.000 0.216 200 A C 2.347 179.842 177.584 -0.149 0.000 1.186 200 A CA 1.512 53.436 52.037 -0.188 0.000 0.620 200 A CB -0.668 18.277 19.000 -0.091 0.000 0.822 200 A HN 0.463 nan 8.150 nan 0.000 0.443 201 M N -0.756 118.791 119.600 -0.089 0.000 2.213 201 M HA -0.052 4.276 4.480 -0.253 0.000 0.263 201 M C 1.721 177.977 176.300 -0.073 0.000 1.062 201 M CA 1.200 56.474 55.300 -0.043 0.000 1.105 201 M CB -0.370 32.263 32.600 0.055 0.000 1.385 201 M HN 0.344 nan 8.290 nan 0.000 0.417 202 L N -1.271 119.874 121.223 -0.130 0.000 2.477 202 L HA 0.118 4.306 4.340 -0.253 0.000 0.220 202 L C 2.069 178.835 176.870 -0.174 0.000 1.106 202 L CA 0.208 54.958 54.840 -0.151 0.000 0.851 202 L CB -0.236 41.695 42.059 -0.213 0.000 0.994 202 L HN 0.209 nan 8.230 nan 0.000 0.462 203 A N -1.054 121.636 122.820 -0.216 0.000 2.390 203 A HA 0.447 4.615 4.320 -0.253 0.000 0.225 203 A C 1.540 178.992 177.584 -0.220 0.000 1.232 203 A CA 0.541 52.433 52.037 -0.241 0.000 0.964 203 A CB 0.354 19.141 19.000 -0.356 0.000 1.064 203 A HN 0.321 nan 8.150 nan 0.000 0.525 204 G N 0.594 109.272 108.800 -0.205 0.000 2.198 204 G HA2 -0.215 3.593 3.960 -0.253 0.000 0.260 204 G HA3 -0.215 3.593 3.960 -0.253 0.000 0.260 204 G C -0.166 174.605 174.900 -0.214 0.000 1.025 204 G CA 1.009 45.992 45.100 -0.195 0.000 0.769 204 G HN 1.405 nan 8.290 nan 0.000 0.507 205 E N -1.648 118.397 120.200 -0.258 0.000 2.401 205 E HA 0.644 4.842 4.350 -0.253 0.000 0.280 205 E C -1.255 175.130 176.600 -0.358 0.000 1.039 205 E CA -1.429 54.808 56.400 -0.271 0.000 0.814 205 E CB 0.721 30.260 29.700 -0.267 0.000 1.275 205 E HN 0.065 nan 8.360 nan 0.000 0.448 206 L N 2.771 123.787 121.223 -0.345 0.000 2.334 206 L HA 0.345 4.533 4.340 -0.253 0.000 0.277 206 L C -1.214 175.322 176.870 -0.557 0.000 1.075 206 L CA -2.344 52.214 54.840 -0.470 0.000 0.804 206 L CB 0.485 42.306 42.059 -0.398 0.000 1.174 206 L HN 0.652 nan 8.230 nan 0.000 0.438 207 P HA -0.054 nan 4.420 nan 0.000 0.220 207 P C -0.826 176.242 177.300 -0.387 0.000 1.152 207 P CA 0.896 63.490 63.100 -0.844 0.000 0.812 207 P CB 0.284 31.166 31.700 -1.364 0.000 0.792 208 W N -2.160 119.100 121.300 -0.066 0.000 3.066 208 W HA 0.410 4.918 4.660 -0.254 0.000 0.330 208 W C 0.053 176.541 176.519 -0.052 0.000 1.253 208 W CA -0.856 56.483 57.345 -0.010 0.000 1.187 208 W CB -0.464 29.050 29.460 0.089 0.000 1.434 208 W HN -0.436 nan 8.180 nan 0.000 0.572 209 D N 0.566 121.116 120.400 0.250 0.000 2.183 209 D HA -0.083 4.405 4.640 -0.253 0.000 0.203 209 D C 0.322 176.723 176.300 0.169 0.000 0.969 209 D CA 1.481 55.562 54.000 0.136 0.000 0.842 209 D CB 0.374 41.227 40.800 0.088 0.000 0.957 209 D HN 0.548 nan 8.370 nan 0.000 0.484 210 Q N -1.123 118.813 119.800 0.227 0.000 2.594 210 Q HA 0.296 4.484 4.340 -0.253 0.000 0.278 210 Q C -3.088 172.772 176.000 -0.234 0.000 0.961 210 Q CA -1.549 54.299 55.803 0.074 0.000 0.844 210 Q CB 2.058 30.783 28.738 -0.021 0.000 1.475 210 Q HN -0.233 nan 8.270 nan 0.000 0.389 211 P HA 0.120 nan 4.420 nan 0.000 0.220 211 P C -0.874 175.804 177.300 -1.036 0.000 1.806 211 P CA 0.112 62.390 63.100 -1.369 0.000 0.976 211 P CB 0.113 31.107 31.700 -1.177 0.000 1.952 212 S N 0.603 115.983 115.700 -0.533 0.000 2.532 212 S HA 0.229 4.547 4.470 -0.253 0.000 0.301 212 S C 1.018 175.645 174.600 0.045 0.000 1.083 212 S CA -0.641 57.443 58.200 -0.194 0.000 1.025 212 S CB 1.487 64.615 63.200 -0.120 0.000 1.056 212 S HN 0.179 nan 8.310 nan 0.000 0.494 213 D N 1.960 122.411 120.400 0.084 0.000 2.182 213 D HA -0.127 4.361 4.640 -0.253 0.000 0.201 213 D C 2.015 178.355 176.300 0.066 0.000 0.986 213 D CA 1.685 55.745 54.000 0.100 0.000 0.847 213 D CB -0.291 40.538 40.800 0.048 0.000 0.942 213 D HN 0.612 nan 8.370 nan 0.000 0.467 214 S N -0.254 115.468 115.700 0.038 0.000 2.442 214 S HA -0.128 4.190 4.470 -0.253 0.000 0.236 214 S C 1.406 176.037 174.600 0.051 0.000 1.007 214 S CA 0.038 58.258 58.200 0.033 0.000 0.965 214 S CB -0.559 62.650 63.200 0.016 0.000 0.773 214 S HN 0.266 nan 8.310 nan 0.000 0.504 215 C N 2.992 122.331 119.300 0.065 0.000 2.464 215 C HA 0.392 4.700 4.460 -0.253 0.000 0.370 215 C C 1.928 177.001 174.990 0.138 0.000 1.267 215 C CA -0.520 58.558 59.018 0.099 0.000 1.781 215 C CB -0.067 27.730 27.740 0.096 0.000 2.431 215 C HN 0.686 nan 8.230 nan 0.000 0.556 216 Q N 3.342 123.216 119.800 0.124 0.000 2.112 216 Q HA -0.188 4.000 4.340 -0.253 0.000 0.206 216 Q C 1.710 177.818 176.000 0.180 0.000 0.987 216 Q CA 2.437 58.315 55.803 0.124 0.000 0.858 216 Q CB 0.013 28.812 28.738 0.102 0.000 0.905 216 Q HN 0.871 nan 8.270 nan 0.000 0.420 217 E N -0.934 119.415 120.200 0.248 0.000 2.085 217 E HA -0.186 4.012 4.350 -0.253 0.000 0.194 217 E C 1.633 178.542 176.600 0.515 0.000 0.994 217 E CA 1.384 58.010 56.400 0.376 0.000 0.801 217 E CB -0.596 29.361 29.700 0.428 0.000 0.743 217 E HN 0.505 nan 8.360 nan 0.000 0.453 218 Y N 1.124 121.563 120.300 0.231 0.000 2.200 218 Y HA -0.174 4.225 4.550 -0.253 0.000 0.290 218 Y C 2.252 178.179 175.900 0.045 0.000 1.137 218 Y CA 1.456 59.505 58.100 -0.085 0.000 1.163 218 Y CB -0.366 37.792 38.460 -0.504 0.000 0.988 218 Y HN -0.055 nan 8.280 nan 0.000 0.518 219 S N 0.214 115.909 115.700 -0.008 0.000 2.368 219 S HA -0.191 4.127 4.470 -0.253 0.000 0.225 219 S C 1.525 176.093 174.600 -0.054 0.000 1.030 219 S CA 1.488 59.635 58.200 -0.087 0.000 0.999 219 S CB -0.386 62.814 63.200 0.000 0.000 0.844 219 S HN 0.519 nan 8.310 nan 0.000 0.459 220 D N 0.364 120.803 120.400 0.065 0.000 2.144 220 D HA -0.098 4.390 4.640 -0.253 0.000 0.199 220 D C 1.415 177.757 176.300 0.072 0.000 0.984 220 D CA 0.581 54.627 54.000 0.076 0.000 0.834 220 D CB -0.277 40.610 40.800 0.144 0.000 0.955 220 D HN 0.569 nan 8.370 nan 0.000 0.465 221 W N 1.964 123.236 121.300 -0.047 0.000 2.379 221 W HA -0.142 4.366 4.660 -0.253 0.000 0.307 221 W C 1.450 177.819 176.519 -0.250 0.000 1.200 221 W CA 0.851 58.097 57.345 -0.164 0.000 1.297 221 W CB 0.004 29.483 29.460 0.032 0.000 1.140 221 W HN -0.060 nan 8.180 nan 0.000 0.507 222 K N 0.425 120.610 120.400 -0.358 0.000 2.280 222 K HA -0.159 4.009 4.320 -0.253 0.000 0.202 222 K C 1.385 177.780 176.600 -0.341 0.000 1.047 222 K CA 1.373 57.393 56.287 -0.445 0.000 0.942 222 K CB -0.252 32.011 32.500 -0.396 0.000 0.739 222 K HN 0.302 nan 8.250 nan 0.000 0.457 223 E N 0.660 120.711 120.200 -0.249 0.000 2.465 223 E HA -0.004 4.194 4.350 -0.253 0.000 0.191 223 E C -0.461 176.020 176.600 -0.198 0.000 1.053 223 E CA -0.077 56.217 56.400 -0.177 0.000 0.869 223 E CB 0.275 29.918 29.700 -0.096 0.000 0.977 223 E HN -0.017 nan 8.360 nan 0.000 0.483 224 K N 0.639 120.848 120.400 -0.320 0.000 3.129 224 K HA -0.194 3.974 4.320 -0.253 0.000 0.273 224 K C -0.660 175.813 176.600 -0.212 0.000 1.123 224 K CA 0.580 56.676 56.287 -0.318 0.000 0.800 224 K CB -1.542 30.801 32.500 -0.261 0.000 1.238 224 K HN 0.097 nan 8.250 nan 0.000 0.492 225 K N 0.554 120.811 120.400 -0.237 0.000 2.751 225 K HA 0.046 4.214 4.320 -0.253 0.000 0.252 225 K C 0.974 177.307 176.600 -0.444 0.000 1.277 225 K CA 0.562 56.565 56.287 -0.473 0.000 1.226 225 K CB -0.073 32.145 32.500 -0.469 0.000 1.658 225 K HN 0.375 nan 8.250 nan 0.000 0.303 226 T N -2.332 112.108 114.554 -0.189 0.000 3.155 226 T HA -0.149 4.049 4.350 -0.253 0.000 0.264 226 T C 1.425 176.203 174.700 0.130 0.000 1.160 226 T CA 0.479 62.623 62.100 0.073 0.000 1.075 226 T CB -0.484 68.459 68.868 0.126 0.000 0.921 226 T HN 0.529 nan 8.240 nan 0.000 0.533 227 Y N 0.428 120.832 120.300 0.175 0.000 2.529 227 Y HA 0.567 4.965 4.550 -0.253 0.000 0.290 227 Y C 0.450 176.427 175.900 0.129 0.000 1.177 227 Y CA -1.612 56.564 58.100 0.125 0.000 1.305 227 Y CB -0.705 37.802 38.460 0.079 0.000 1.047 227 Y HN 0.147 nan 8.280 nan 0.000 0.522 228 L N 1.128 122.353 121.223 0.003 0.000 2.357 228 L HA 0.200 4.388 4.340 -0.253 0.000 0.273 228 L C 1.323 178.218 176.870 0.042 0.000 1.080 228 L CA -0.461 54.423 54.840 0.074 0.000 0.803 228 L CB 0.797 42.875 42.059 0.031 0.000 1.174 228 L HN 0.138 nan 8.230 nan 0.000 0.443 229 N N 2.749 121.447 118.700 -0.003 0.000 1.524 229 N HA -0.265 4.323 4.740 -0.253 0.000 0.117 229 N C -1.127 174.246 175.510 -0.229 0.000 0.436 229 N CA 2.903 55.896 53.050 -0.094 0.000 0.787 229 N CB -0.964 37.464 38.487 -0.098 0.000 0.665 229 N HN 0.555 nan 8.380 nan 0.000 1.384 230 P HA -0.096 nan 4.420 nan 0.000 0.213 230 P C 1.165 178.075 177.300 -0.650 0.000 1.170 230 P CA 2.045 64.707 63.100 -0.731 0.000 0.889 230 P CB -0.581 30.377 31.700 -1.237 0.000 0.782 231 W N 2.297 123.533 121.300 -0.107 0.000 2.374 231 W HA -0.091 4.416 4.660 -0.254 0.000 0.288 231 W C 2.477 178.967 176.519 -0.047 0.000 1.218 231 W CA 0.964 58.263 57.345 -0.076 0.000 1.245 231 W CB -1.128 28.348 29.460 0.026 0.000 1.126 231 W HN 0.074 nan 8.180 nan 0.000 0.545 232 K N 2.000 122.463 120.400 0.106 0.000 2.211 232 K HA -0.155 4.013 4.320 -0.253 0.000 0.204 232 K C 1.372 177.986 176.600 0.024 0.000 1.047 232 K CA 1.714 58.052 56.287 0.085 0.000 0.935 232 K CB -0.594 31.957 32.500 0.085 0.000 0.728 232 K HN 0.264 nan 8.250 nan 0.000 0.452 233 K N 0.439 120.816 120.400 -0.038 0.000 2.410 233 K HA 0.217 4.385 4.320 -0.253 0.000 0.200 233 K C 1.335 177.890 176.600 -0.074 0.000 1.023 233 K CA -0.044 56.208 56.287 -0.058 0.000 1.149 233 K CB 0.223 32.670 32.500 -0.089 0.000 0.859 233 K HN 0.137 nan 8.250 nan 0.000 0.514 234 I N 0.989 121.521 120.570 -0.063 0.000 2.429 234 I HA -0.031 3.987 4.170 -0.253 0.000 0.247 234 I C 0.176 176.232 176.117 -0.102 0.000 1.099 234 I CA 0.519 61.757 61.300 -0.102 0.000 1.422 234 I CB 0.015 37.953 38.000 -0.104 0.000 1.112 234 I HN 0.394 nan 8.210 nan 0.000 0.430 235 D N -0.442 119.926 120.400 -0.053 0.000 10.625 235 D HA -0.176 4.312 4.640 -0.253 0.000 0.295 235 D C 0.551 176.822 176.300 -0.048 0.000 3.067 235 D CA 0.599 54.574 54.000 -0.041 0.000 2.855 235 D CB 0.134 40.906 40.800 -0.047 0.000 1.161 235 D HN 0.066 nan 8.370 nan 0.000 0.906 236 S N 2.719 118.419 115.700 0.000 0.000 2.422 236 S HA -0.317 4.001 4.470 -0.253 0.000 0.248 236 S C 2.075 176.679 174.600 0.006 0.000 1.069 236 S CA 3.878 62.090 58.200 0.021 0.000 1.214 236 S CB -0.543 62.681 63.200 0.039 0.000 1.122 236 S HN 0.812 nan 8.310 nan 0.000 0.432 237 A N 2.857 125.688 122.820 0.019 0.000 1.849 237 A HA -0.080 4.088 4.320 -0.253 0.000 0.217 237 A C 0.275 177.789 177.584 -0.116 0.000 1.202 237 A CA 2.082 54.156 52.037 0.061 0.000 0.629 237 A CB -2.111 17.035 19.000 0.244 0.000 0.834 237 A HN 0.665 nan 8.150 nan 0.000 0.447 238 P HA -0.135 nan 4.420 nan 0.000 0.218 238 P C 1.760 178.791 177.300 -0.448 0.000 1.149 238 P CA 0.918 63.420 63.100 -0.996 0.000 0.817 238 P CB -0.170 30.595 31.700 -1.559 0.000 0.785 239 L N -0.505 120.575 121.223 -0.238 0.000 2.083 239 L HA -0.144 4.044 4.340 -0.253 0.000 0.209 239 L C 2.545 179.427 176.870 0.019 0.000 1.083 239 L CA 1.662 56.452 54.840 -0.083 0.000 0.752 239 L CB -0.780 41.288 42.059 0.014 0.000 0.899 239 L HN -0.041 nan 8.230 nan 0.000 0.433 240 A N -0.444 122.420 122.820 0.073 0.000 1.972 240 A HA -0.236 3.932 4.320 -0.253 0.000 0.219 240 A C 2.083 179.743 177.584 0.126 0.000 1.169 240 A CA 1.565 53.695 52.037 0.155 0.000 0.635 240 A CB -0.576 18.488 19.000 0.107 0.000 0.810 240 A HN 0.416 nan 8.150 nan 0.000 0.446 241 L N -0.756 120.500 121.223 0.056 0.000 2.027 241 L HA -0.062 4.126 4.340 -0.253 0.000 0.206 241 L C 2.039 178.933 176.870 0.040 0.000 1.074 241 L CA 1.537 56.421 54.840 0.073 0.000 0.745 241 L CB -0.612 41.490 42.059 0.072 0.000 0.898 241 L HN 0.225 nan 8.230 nan 0.000 0.433 242 L N -0.436 120.757 121.223 -0.049 0.000 2.079 242 L HA -0.247 3.941 4.340 -0.253 0.000 0.210 242 L C 2.551 179.476 176.870 0.090 0.000 1.081 242 L CA 1.822 56.621 54.840 -0.068 0.000 0.752 242 L CB -1.576 40.388 42.059 -0.159 0.000 0.896 242 L HN 0.470 nan 8.230 nan 0.000 0.433 243 H N -0.799 118.371 119.070 0.167 0.000 2.456 243 H HA -0.118 4.286 4.556 -0.253 0.000 0.296 243 H C 2.038 177.424 175.328 0.096 0.000 1.079 243 H CA 1.301 57.428 56.048 0.132 0.000 1.322 243 H CB 0.296 30.027 29.762 -0.052 0.000 1.388 243 H HN 0.296 nan 8.280 nan 0.000 0.538 244 K N -0.216 120.305 120.400 0.202 0.000 2.243 244 K HA 0.024 4.192 4.320 -0.253 0.000 0.201 244 K C 1.728 178.420 176.600 0.153 0.000 1.051 244 K CA 0.698 57.075 56.287 0.150 0.000 0.970 244 K CB 0.430 33.006 32.500 0.126 0.000 0.755 244 K HN 0.284 nan 8.250 nan 0.000 0.465 245 I N 0.981 121.629 120.570 0.130 0.000 2.296 245 I HA -0.139 3.879 4.170 -0.253 0.000 0.242 245 I C 1.087 177.244 176.117 0.067 0.000 1.087 245 I CA 0.770 62.131 61.300 0.102 0.000 1.393 245 I CB 0.080 38.106 38.000 0.043 0.000 1.093 245 I HN 0.009 nan 8.210 nan 0.000 0.421 246 L N 2.475 123.686 121.223 -0.021 0.000 2.672 246 L HA 0.155 4.343 4.340 -0.253 0.000 0.238 246 L C -0.494 176.639 176.870 0.438 0.000 1.392 246 L CA -0.293 54.446 54.840 -0.170 0.000 1.238 246 L CB -0.519 41.326 42.059 -0.356 0.000 1.548 246 L HN -0.024 nan 8.230 nan 0.000 0.423 247 V N 0.373 120.568 119.914 0.469 0.000 2.439 247 V HA 0.049 4.017 4.120 -0.253 0.000 0.282 247 V C 1.323 177.728 176.094 0.519 0.000 1.039 247 V CA -0.292 62.255 62.300 0.412 0.000 0.913 247 V CB 1.970 33.943 31.823 0.251 0.000 0.983 247 V HN 0.506 nan 8.190 nan 0.000 0.460 248 E N 4.018 124.457 120.200 0.399 0.000 2.058 248 E HA -0.197 4.001 4.350 -0.253 0.000 0.194 248 E C 1.182 177.869 176.600 0.144 0.000 0.997 248 E CA 0.882 57.449 56.400 0.279 0.000 0.801 248 E CB 0.072 29.895 29.700 0.204 0.000 0.746 248 E HN 0.724 nan 8.360 nan 0.000 0.450 249 N N 0.988 119.764 118.700 0.127 0.000 2.416 249 N HA -0.011 4.577 4.740 -0.253 0.000 0.265 249 N C -1.830 173.747 175.510 0.112 0.000 1.195 249 N CA -1.475 51.629 53.050 0.090 0.000 0.943 249 N CB 1.269 39.799 38.487 0.071 0.000 1.115 249 N HN 0.043 nan 8.380 nan 0.000 0.481 250 P HA -0.127 nan 4.420 nan 0.000 0.222 250 P C 0.856 178.214 177.300 0.097 0.000 1.147 250 P CA 1.021 64.188 63.100 0.112 0.000 0.790 250 P CB 0.171 31.931 31.700 0.101 0.000 0.780 251 S N -0.610 115.140 115.700 0.083 0.000 2.489 251 S HA 0.158 4.476 4.470 -0.253 0.000 0.228 251 S C 2.035 176.665 174.600 0.050 0.000 0.995 251 S CA 0.621 58.852 58.200 0.051 0.000 0.934 251 S CB -0.807 62.426 63.200 0.055 0.000 0.771 251 S HN 0.137 nan 8.310 nan 0.000 0.522 252 A N 1.132 123.993 122.820 0.069 0.000 2.220 252 A HA 0.356 4.524 4.320 -0.253 0.000 0.211 252 A C 1.183 178.821 177.584 0.089 0.000 1.176 252 A CA -0.403 51.674 52.037 0.067 0.000 0.834 252 A CB -0.250 18.788 19.000 0.062 0.000 0.868 252 A HN 0.481 nan 8.150 nan 0.000 0.488 253 R N 0.503 121.075 120.500 0.120 0.000 2.590 253 R HA 0.275 4.463 4.340 -0.253 0.000 0.274 253 R C 0.009 176.381 176.300 0.121 0.000 1.061 253 R CA -0.264 55.928 56.100 0.154 0.000 1.081 253 R CB 0.196 30.624 30.300 0.213 0.000 0.984 253 R HN 0.435 nan 8.270 nan 0.000 0.448 254 I N 3.265 123.909 120.570 0.124 0.000 2.872 254 I HA -0.059 3.959 4.170 -0.253 0.000 0.291 254 I C 0.378 176.557 176.117 0.103 0.000 1.216 254 I CA 0.485 61.847 61.300 0.103 0.000 1.424 254 I CB 0.800 38.866 38.000 0.110 0.000 1.351 254 I HN 0.836 nan 8.210 nan 0.000 0.592 255 T N 4.202 118.802 114.554 0.078 0.000 2.912 255 T HA 0.373 4.571 4.350 -0.253 0.000 0.280 255 T C 1.319 176.059 174.700 0.066 0.000 0.989 255 T CA -0.691 61.453 62.100 0.074 0.000 0.995 255 T CB 1.381 70.281 68.868 0.053 0.000 1.077 255 T HN 0.545 nan 8.240 nan 0.000 0.531 256 I N 0.806 121.416 120.570 0.066 0.000 2.226 256 I HA -0.031 3.987 4.170 -0.253 0.000 0.245 256 I C -0.721 175.386 176.117 -0.016 0.000 1.100 256 I CA 0.805 62.122 61.300 0.028 0.000 1.374 256 I CB -1.339 36.681 38.000 0.032 0.000 1.057 256 I HN 0.499 nan 8.210 nan 0.000 0.413 257 P HA -0.169 nan 4.420 nan 0.000 0.216 257 P C 0.961 178.246 177.300 -0.026 0.000 1.153 257 P CA 1.532 64.626 63.100 -0.011 0.000 0.858 257 P CB -0.013 31.694 31.700 0.013 0.000 0.789 258 D N -1.342 119.056 120.400 -0.003 0.000 2.183 258 D HA -0.036 4.452 4.640 -0.253 0.000 0.203 258 D C 1.945 178.240 176.300 -0.009 0.000 0.969 258 D CA 0.689 54.693 54.000 0.006 0.000 0.842 258 D CB -0.548 40.271 40.800 0.032 0.000 0.957 258 D HN 0.186 nan 8.370 nan 0.000 0.484 259 I N 1.162 121.718 120.570 -0.023 0.000 2.286 259 I HA -0.285 3.733 4.170 -0.253 0.000 0.248 259 I C 1.989 177.922 176.117 -0.306 0.000 1.115 259 I CA 1.126 62.404 61.300 -0.036 0.000 1.392 259 I CB -0.119 37.901 38.000 0.034 0.000 1.065 259 I HN 0.021 nan 8.210 nan 0.000 0.418 260 K N 1.362 121.504 120.400 -0.430 0.000 2.515 260 K HA -0.109 4.059 4.320 -0.253 0.000 0.196 260 K C 1.400 177.881 176.600 -0.199 0.000 1.038 260 K CA 1.250 57.157 56.287 -0.634 0.000 0.967 260 K CB -0.351 31.945 32.500 -0.340 0.000 0.780 260 K HN 0.231 nan 8.250 nan 0.000 0.483 261 K N 0.475 120.829 120.400 -0.077 0.000 2.353 261 K HA 0.046 4.214 4.320 -0.253 0.000 0.195 261 K C -0.325 176.325 176.600 0.084 0.000 1.031 261 K CA 0.065 56.366 56.287 0.024 0.000 1.079 261 K CB 0.149 32.661 32.500 0.021 0.000 0.857 261 K HN 0.326 nan 8.250 nan 0.000 0.535 262 D N 1.175 121.641 120.400 0.110 0.000 2.449 262 D HA -0.079 4.409 4.640 -0.253 0.000 0.236 262 D C 1.242 177.682 176.300 0.234 0.000 1.149 262 D CA 0.116 54.228 54.000 0.187 0.000 0.878 262 D CB 0.937 41.888 40.800 0.251 0.000 1.198 262 D HN -0.026 nan 8.370 nan 0.000 0.446 263 R N 2.770 123.394 120.500 0.207 0.000 2.080 263 R HA -0.180 4.008 4.340 -0.253 0.000 0.236 263 R C 1.781 178.224 176.300 0.238 0.000 1.137 263 R CA 1.609 57.824 56.100 0.192 0.000 0.943 263 R CB -0.442 29.955 30.300 0.161 0.000 0.846 263 R HN 0.801 nan 8.270 nan 0.000 0.431 264 W N 0.393 121.763 121.300 0.117 0.000 2.358 264 W HA -0.236 4.271 4.660 -0.254 0.000 0.303 264 W C 1.862 178.469 176.519 0.146 0.000 1.208 264 W CA 1.592 58.993 57.345 0.093 0.000 1.274 264 W CB -0.702 28.787 29.460 0.049 0.000 1.138 264 W HN 0.193 nan 8.180 nan 0.000 0.515 265 Y N 1.479 121.845 120.300 0.109 0.000 2.193 265 Y HA -0.277 4.121 4.550 -0.254 0.000 0.285 265 Y C 1.866 177.773 175.900 0.011 0.000 1.166 265 Y CA 2.412 60.536 58.100 0.040 0.000 1.181 265 Y CB -0.560 38.047 38.460 0.245 0.000 0.976 265 Y HN -0.068 nan 8.280 nan 0.000 0.520 266 N N 0.489 119.283 118.700 0.156 0.000 2.268 266 N HA 0.003 4.591 4.740 -0.253 0.000 0.204 266 N C -0.299 175.196 175.510 -0.024 0.000 1.124 266 N CA 0.124 53.215 53.050 0.068 0.000 0.838 266 N CB 0.142 38.700 38.487 0.119 0.000 0.994 266 N HN 0.268 nan 8.380 nan 0.000 0.489 267 K N 2.306 122.642 120.400 -0.107 0.000 2.297 267 K HA 0.239 4.407 4.320 -0.253 0.000 0.286 267 K C -2.621 173.903 176.600 -0.128 0.000 1.053 267 K CA -1.561 54.669 56.287 -0.095 0.000 0.940 267 K CB 0.872 33.325 32.500 -0.077 0.000 1.019 267 K HN -0.202 nan 8.250 nan 0.000 0.475 268 P HA 0.006 nan 4.420 nan 0.000 0.265 268 P C -0.482 176.777 177.300 -0.069 0.000 1.222 268 P CA 0.245 63.306 63.100 -0.064 0.000 0.767 268 P CB 0.553 32.232 31.700 -0.035 0.000 0.801 269 L N 1.957 123.124 121.223 -0.094 0.000 2.688 269 L HA 0.283 4.471 4.340 -0.253 0.000 0.216 269 L C 0.900 177.727 176.870 -0.073 0.000 1.036 269 L CA 0.075 54.867 54.840 -0.080 0.000 0.906 269 L CB 0.074 42.066 42.059 -0.112 0.000 1.501 269 L HN 0.176 nan 8.230 nan 0.000 0.489 270 K N 1.246 121.590 120.400 -0.094 0.000 2.182 270 K HA 0.346 4.514 4.320 -0.253 0.000 0.262 270 K C -0.530 176.030 176.600 -0.067 0.000 0.957 270 K CA -0.647 55.589 56.287 -0.086 0.000 0.842 270 K CB 1.474 33.901 32.500 -0.122 0.000 1.099 270 K HN -0.238 nan 8.250 nan 0.000 0.438 271 K N 1.138 121.505 120.400 -0.055 0.000 2.155 271 K HA 0.281 4.449 4.320 -0.253 0.000 0.237 271 K C 0.595 177.168 176.600 -0.046 0.000 1.040 271 K CA -0.512 55.749 56.287 -0.043 0.000 0.912 271 K CB 0.786 33.266 32.500 -0.034 0.000 1.137 271 K HN 0.847 nan 8.250 nan 0.000 0.498 272 G N -0.443 108.336 108.800 -0.035 0.000 2.563 272 G HA2 0.393 4.201 3.960 -0.253 0.000 0.283 272 G HA3 0.393 4.201 3.960 -0.253 0.000 0.283 272 G C -0.728 174.154 174.900 -0.030 0.000 1.309 272 G CA -0.446 44.634 45.100 -0.033 0.000 1.022 272 G HN 0.567 nan 8.290 nan 0.000 0.501 273 A N 0.096 122.901 122.820 -0.025 0.000 2.515 273 A HA 0.291 4.459 4.320 -0.253 0.000 0.263 273 A C 0.777 178.352 177.584 -0.015 0.000 1.096 273 A CA 0.005 52.030 52.037 -0.019 0.000 0.769 273 A CB -0.244 18.749 19.000 -0.012 0.000 1.040 273 A HN 0.568 nan 8.150 nan 0.000 0.505 274 K N 2.589 122.981 120.400 -0.015 0.000 2.513 274 K HA -0.067 4.101 4.320 -0.253 0.000 0.275 274 K C -0.031 176.565 176.600 -0.007 0.000 1.025 274 K CA 0.545 56.826 56.287 -0.011 0.000 1.125 274 K CB 0.050 32.544 32.500 -0.009 0.000 0.843 274 K HN 0.700 nan 8.250 nan 0.000 0.486 275 R N 0.669 121.165 120.500 -0.007 0.000 2.532 275 R HA -0.125 4.063 4.340 -0.253 0.000 0.317 275 R C -2.223 174.075 176.300 -0.004 0.000 1.026 275 R CA -0.179 55.918 56.100 -0.005 0.000 0.846 275 R CB -2.066 28.233 30.300 -0.003 0.000 2.375 275 R HN 0.717 nan 8.270 nan 0.000 0.497 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 276 P CB 0.000 31.697 31.700 -0.005 0.000 0.726