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 3akl_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXXX DATA SEQUENCE NGCFSEYVAc HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRAXXXXE YQIAPIFDcG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.233 177.300 -0.111 0.000 1.155 2 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 2 P CB 0.000 31.670 31.700 -0.051 0.000 0.726 3 T N -0.656 113.837 114.554 -0.102 0.000 2.930 3 T HA 0.834 5.183 4.350 -0.003 0.000 0.290 3 T C -0.305 174.368 174.700 -0.044 0.000 1.052 3 T CA -0.604 61.421 62.100 -0.125 0.000 1.017 3 T CB 1.443 70.200 68.868 -0.185 0.000 1.137 3 T HN 0.136 nan 8.240 nan 0.000 0.511 4 I N 1.375 121.912 120.570 -0.056 0.000 2.354 4 I HA 0.346 4.514 4.170 -0.003 0.000 0.292 4 I C -0.736 175.186 176.117 -0.324 0.000 0.989 4 I CA -0.638 60.514 61.300 -0.247 0.000 1.188 4 I CB 1.585 39.270 38.000 -0.525 0.000 1.342 4 I HN 0.725 nan 8.210 nan 0.000 0.457 5 D N 5.038 125.289 120.400 -0.247 0.000 2.373 5 D HA 0.296 4.934 4.640 -0.003 0.000 0.227 5 D C 0.335 176.511 176.300 -0.206 0.000 1.091 5 D CA -0.129 53.761 54.000 -0.182 0.000 0.840 5 D CB 0.700 41.486 40.800 -0.023 0.000 1.060 5 D HN 0.288 nan 8.370 nan 0.000 0.502 6 F N 1.197 121.151 119.950 0.008 0.000 2.710 6 F HA -0.017 4.508 4.527 -0.002 0.000 0.298 6 F C 2.422 178.187 175.800 -0.058 0.000 1.137 6 F CA 0.124 58.161 58.000 0.061 0.000 1.444 6 F CB 0.038 39.096 39.000 0.097 0.000 1.111 6 F HN 0.342 nan 8.300 nan 0.000 0.580 7 T N 0.255 114.677 114.554 -0.220 0.000 2.680 7 T HA -0.274 4.075 4.350 -0.003 0.000 0.268 7 T C 1.301 175.521 174.700 -0.799 0.000 1.033 7 T CA 1.765 63.310 62.100 -0.925 0.000 1.152 7 T CB -0.491 67.921 68.868 -0.760 0.000 0.859 7 T HN 0.218 nan 8.240 nan 0.000 0.452 8 F N 0.124 119.998 119.950 -0.127 0.000 2.695 8 F HA 0.286 4.812 4.527 -0.003 0.000 0.303 8 F C 1.120 176.963 175.800 0.072 0.000 1.091 8 F CA -1.035 56.947 58.000 -0.030 0.000 1.300 8 F CB -0.128 38.858 39.000 -0.024 0.000 1.071 8 F HN 0.048 nan 8.300 nan 0.000 0.578 9 C N 1.288 120.745 119.300 0.263 0.000 2.676 9 C HA 0.032 4.490 4.460 -0.003 0.000 0.416 9 C C 1.072 176.241 174.990 0.298 0.000 1.299 9 C CA -0.879 58.321 59.018 0.304 0.000 2.048 9 C CB -0.263 27.714 27.740 0.396 0.000 2.713 9 C HN 0.386 nan 8.230 nan 0.000 0.624 10 E N 1.899 122.286 120.200 0.312 0.000 2.406 10 E HA 0.193 4.542 4.350 -0.003 0.000 0.258 10 E C -0.118 176.680 176.600 0.330 0.000 1.043 10 E CA -0.261 56.333 56.400 0.323 0.000 0.929 10 E CB 0.312 30.227 29.700 0.358 0.000 0.969 10 E HN 0.539 nan 8.360 nan 0.000 0.462 11 I N 2.917 123.628 120.570 0.235 0.000 2.472 11 I HA 0.240 4.409 4.170 -0.003 0.000 0.290 11 I C -0.342 175.846 176.117 0.119 0.000 1.016 11 I CA -0.538 60.853 61.300 0.151 0.000 1.348 11 I CB 1.249 39.324 38.000 0.125 0.000 1.417 11 I HN 0.338 nan 8.210 nan 0.000 0.521 12 N N 7.530 126.239 118.700 0.014 0.000 2.521 12 N HA 0.418 5.157 4.740 -0.003 0.000 0.236 12 N C -2.120 173.386 175.510 -0.006 0.000 1.067 12 N CA -2.547 50.498 53.050 -0.007 0.000 0.939 12 N CB 0.662 39.047 38.487 -0.170 0.000 1.201 12 N HN 0.458 nan 8.380 nan 0.000 0.511 13 P HA 0.133 nan 4.420 nan 0.000 0.255 13 P C -0.105 177.182 177.300 -0.022 0.000 1.357 13 P CA 0.436 63.537 63.100 0.001 0.000 0.839 13 P CB 0.291 32.003 31.700 0.020 0.000 1.356 14 K N -0.603 119.777 120.400 -0.034 0.000 2.447 14 K HA 0.198 4.516 4.320 -0.003 0.000 0.205 14 K C 0.317 176.857 176.600 -0.100 0.000 1.059 14 K CA -0.082 56.175 56.287 -0.050 0.000 1.065 14 K CB 1.439 33.927 32.500 -0.019 0.000 0.885 14 K HN 0.112 nan 8.250 nan 0.000 0.545 15 K N 0.298 120.609 120.400 -0.149 0.000 2.316 15 K HA 0.537 4.855 4.320 -0.003 0.000 0.251 15 K C -0.292 176.079 176.600 -0.383 0.000 0.934 15 K CA -0.570 55.547 56.287 -0.282 0.000 0.802 15 K CB 1.866 34.173 32.500 -0.322 0.000 1.171 15 K HN 0.041 nan 8.250 nan 0.000 0.426 16 G N 1.756 110.241 108.800 -0.524 0.000 3.140 16 G HA2 0.773 4.732 3.960 -0.003 0.000 0.271 16 G HA3 0.773 4.732 3.960 -0.003 0.000 0.271 16 G C -1.520 172.831 174.900 -0.915 0.000 1.370 16 G CA -0.766 44.040 45.100 -0.490 0.000 1.014 16 G HN 0.424 nan 8.290 nan 0.000 0.541 17 F N -1.792 118.110 119.950 -0.081 0.000 2.668 17 F HA 0.627 5.152 4.527 -0.002 0.000 0.309 17 F C 0.780 176.544 175.800 -0.059 0.000 1.117 17 F CA -0.453 57.495 58.000 -0.087 0.000 0.951 17 F CB 1.673 40.608 39.000 -0.108 0.000 1.323 17 F HN 0.793 nan 8.300 nan 0.000 0.451 18 G N -0.258 108.634 108.800 0.153 0.000 2.582 18 G HA2 0.550 4.508 3.960 -0.003 0.000 0.232 18 G HA3 0.550 4.508 3.960 -0.003 0.000 0.232 18 G C 0.035 174.993 174.900 0.097 0.000 1.458 18 G CA -0.346 44.809 45.100 0.091 0.000 1.062 18 G HN 1.521 nan 8.290 nan 0.000 0.566 19 G N -2.966 105.891 108.800 0.096 0.000 2.879 19 G HA2 0.351 4.309 3.960 -0.003 0.000 0.686 19 G HA3 0.351 4.309 3.960 -0.003 0.000 0.686 19 G C 0.696 175.639 174.900 0.072 0.000 1.115 19 G CA 0.286 45.449 45.100 0.105 0.000 0.770 19 G HN 1.666 nan 8.290 nan 0.000 0.601 20 A N 1.520 124.381 122.820 0.068 0.000 2.067 20 A HA 0.155 4.473 4.320 -0.003 0.000 0.217 20 A C 1.381 178.991 177.584 0.043 0.000 1.156 20 A CA 1.498 53.562 52.037 0.044 0.000 0.683 20 A CB -0.103 18.916 19.000 0.032 0.000 0.808 20 A HN 0.795 nan 8.150 nan 0.000 0.455 21 N N 1.162 119.895 118.700 0.055 0.000 3.322 21 N HA 0.437 5.175 4.740 -0.003 0.000 0.290 21 N C 0.317 175.852 175.510 0.042 0.000 1.297 21 N CA 1.019 54.101 53.050 0.053 0.000 1.167 21 N CB 0.085 38.613 38.487 0.068 0.000 1.434 21 N HN 0.612 nan 8.380 nan 0.000 0.526 22 G N 0.631 109.449 108.800 0.029 0.000 2.619 22 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.686 22 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.686 22 G C -0.779 174.126 174.900 0.008 0.000 1.256 22 G CA -1.066 44.047 45.100 0.022 0.000 0.826 22 G HN 0.466 nan 8.290 nan 0.000 0.619 23 N N 0.615 119.300 118.700 -0.024 0.000 2.327 23 N HA 0.667 5.405 4.740 -0.003 0.000 0.257 23 N C 0.019 175.520 175.510 -0.015 0.000 1.281 23 N CA 0.034 53.035 53.050 -0.081 0.000 0.942 23 N CB 0.543 38.879 38.487 -0.253 0.000 1.199 23 N HN 0.810 nan 8.380 nan 0.000 0.532 24 K N -0.386 119.995 120.400 -0.030 0.000 2.610 24 K HA 0.476 4.794 4.320 -0.003 0.000 0.278 24 K C -1.759 174.876 176.600 0.060 0.000 0.964 24 K CA -0.655 55.657 56.287 0.041 0.000 0.859 24 K CB 1.100 33.572 32.500 -0.047 0.000 1.434 24 K HN 0.553 nan 8.250 nan 0.000 0.410 25 I N -2.524 118.094 120.570 0.080 0.000 2.865 25 I HA 0.478 4.646 4.170 -0.003 0.000 0.302 25 I C -0.536 175.678 176.117 0.161 0.000 1.140 25 I CA -0.826 60.532 61.300 0.097 0.000 1.021 25 I CB 2.247 40.231 38.000 -0.026 0.000 1.233 25 I HN 0.546 nan 8.210 nan 0.000 0.427 26 S N 3.946 119.751 115.700 0.175 0.000 2.452 26 S HA 0.833 5.301 4.470 -0.003 0.000 0.284 26 S C -0.638 173.944 174.600 -0.029 0.000 1.171 26 S CA -0.486 57.785 58.200 0.119 0.000 1.064 26 S CB 0.098 63.328 63.200 0.050 0.000 0.967 26 S HN 0.657 nan 8.310 nan 0.000 0.484 27 L N 2.198 123.391 121.223 -0.050 0.000 2.415 27 L HA 0.807 5.145 4.340 -0.003 0.000 0.256 27 L C -1.531 175.303 176.870 -0.060 0.000 1.010 27 L CA -0.939 53.871 54.840 -0.049 0.000 0.826 27 L CB 0.803 42.937 42.059 0.124 0.000 1.405 27 L HN 0.397 nan 8.230 nan 0.000 0.410 28 F N 1.810 121.901 119.950 0.235 0.000 2.424 28 F HA 0.517 5.043 4.527 -0.003 0.000 0.356 28 F C -0.481 175.504 175.800 0.309 0.000 1.110 28 F CA 0.179 58.337 58.000 0.264 0.000 1.161 28 F CB 0.910 40.021 39.000 0.186 0.000 1.115 28 F HN 0.523 nan 8.300 nan 0.000 0.507 29 Y N 3.861 124.388 120.300 0.378 0.000 2.361 29 Y HA 0.328 4.876 4.550 -0.003 0.000 0.337 29 Y C 0.389 176.443 175.900 0.257 0.000 0.965 29 Y CA -1.080 57.153 58.100 0.221 0.000 1.091 29 Y CB 0.893 39.345 38.460 -0.013 0.000 1.182 29 Y HN 0.670 nan 8.280 nan 0.000 0.450 30 N N 4.255 122.768 118.700 -0.312 0.000 2.741 30 N HA -0.326 4.413 4.740 -0.003 0.000 0.250 30 N C -0.085 175.485 175.510 0.099 0.000 1.115 30 N CA 1.641 54.600 53.050 -0.152 0.000 0.724 30 N CB -1.436 37.027 38.487 -0.040 0.000 1.090 30 N HN 1.034 nan 8.380 nan 0.000 0.558 31 N N -2.068 116.722 118.700 0.150 0.000 2.984 31 N HA -0.195 4.543 4.740 -0.003 0.000 0.227 31 N C -1.335 174.379 175.510 0.341 0.000 0.903 31 N CA 1.397 54.539 53.050 0.154 0.000 0.995 31 N CB -0.223 38.317 38.487 0.088 0.000 1.065 31 N HN 0.529 nan 8.380 nan 0.000 0.585 32 E N 0.400 120.907 120.200 0.511 0.000 2.343 32 E HA 0.327 4.675 4.350 -0.003 0.000 0.270 32 E C -0.586 176.322 176.600 0.513 0.000 0.895 32 E CA -0.986 55.717 56.400 0.504 0.000 0.767 32 E CB 1.739 31.650 29.700 0.352 0.000 1.248 32 E HN -0.064 nan 8.360 nan 0.000 0.440 33 L N 1.927 123.276 121.223 0.211 0.000 2.453 33 L HA 0.211 4.549 4.340 -0.003 0.000 0.272 33 L C -0.312 176.556 176.870 -0.004 0.000 1.182 33 L CA 0.631 55.463 54.840 -0.014 0.000 0.858 33 L CB -1.094 40.896 42.059 -0.114 0.000 1.120 33 L HN 0.544 nan 8.230 nan 0.000 0.474 34 Y N 2.190 122.451 120.300 -0.065 0.000 2.562 34 Y HA 0.476 5.024 4.550 -0.003 0.000 0.343 34 Y C 0.446 176.239 175.900 -0.179 0.000 1.025 34 Y CA -0.848 57.183 58.100 -0.115 0.000 1.082 34 Y CB 2.200 40.578 38.460 -0.137 0.000 1.264 34 Y HN 0.473 nan 8.280 nan 0.000 0.478 35 M N 2.900 122.370 119.600 -0.217 0.000 2.157 35 M HA 0.518 4.996 4.480 -0.003 0.000 0.354 35 M C -1.921 174.160 176.300 -0.364 0.000 1.170 35 M CA -0.628 54.356 55.300 -0.527 0.000 1.060 35 M CB 0.503 32.359 32.600 -1.240 0.000 1.615 35 M HN 0.422 nan 8.290 nan 0.000 0.460 36 V N 6.655 126.399 119.914 -0.284 0.000 2.328 36 V HA 0.357 4.475 4.120 -0.003 0.000 0.278 36 V C -0.217 175.776 176.094 -0.168 0.000 1.021 36 V CA -0.689 61.439 62.300 -0.287 0.000 0.838 36 V CB 1.264 32.893 31.823 -0.323 0.000 0.999 36 V HN 0.784 nan 8.190 nan 0.000 0.447 37 K N 4.825 125.099 120.400 -0.210 0.000 2.201 37 K HA 0.535 4.853 4.320 -0.003 0.000 0.278 37 K C -0.933 175.601 176.600 -0.110 0.000 1.027 37 K CA -0.330 55.907 56.287 -0.083 0.000 0.909 37 K CB 1.341 33.776 32.500 -0.107 0.000 1.062 37 K HN 0.349 nan 8.250 nan 0.000 0.465 38 F N 3.343 123.195 119.950 -0.164 0.000 2.380 38 F HA 0.323 4.849 4.527 -0.002 0.000 0.321 38 F C -1.637 174.094 175.800 -0.115 0.000 1.103 38 F CA -2.401 55.510 58.000 -0.149 0.000 1.067 38 F CB 0.403 39.314 39.000 -0.148 0.000 1.265 38 F HN 0.381 nan 8.300 nan 0.000 0.517 39 P HA 0.298 nan 4.420 nan 0.000 0.290 39 P C -2.752 174.573 177.300 0.042 0.000 1.276 39 P CA -1.602 61.500 63.100 0.004 0.000 0.808 39 P CB 0.731 32.394 31.700 -0.063 0.000 0.966 40 P HA 0.274 nan 4.420 nan 0.000 0.274 40 P C -0.563 176.750 177.300 0.022 0.000 1.231 40 P CA -0.153 62.964 63.100 0.028 0.000 0.790 40 P CB 0.590 32.309 31.700 0.032 0.000 0.951 41 K N 2.189 122.600 120.400 0.017 0.000 2.626 41 K HA 0.376 4.695 4.320 -0.003 0.000 0.223 41 K C -1.961 174.647 176.600 0.013 0.000 0.992 41 K CA -1.351 54.945 56.287 0.015 0.000 1.024 41 K CB 0.154 32.661 32.500 0.011 0.000 1.225 41 K HN 0.393 nan 8.250 nan 0.000 0.498 53 G N 0.799 109.634 108.800 0.058 0.000 2.484 53 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.218 53 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.218 53 G C 1.585 176.506 174.900 0.035 0.000 1.130 53 G CA 1.136 46.285 45.100 0.080 0.000 0.784 53 G HN 0.409 nan 8.290 nan 0.000 0.543 54 C N 0.016 119.263 119.300 -0.089 0.000 2.422 54 C HA 0.059 4.517 4.460 -0.003 0.000 0.279 54 C C 2.437 177.395 174.990 -0.054 0.000 1.305 54 C CA 0.260 59.185 59.018 -0.155 0.000 1.757 54 C CB -1.235 26.300 27.740 -0.342 0.000 1.962 54 C HN 0.492 nan 8.230 nan 0.000 0.499 55 F N 1.127 121.117 119.950 0.068 0.000 2.084 55 F HA -0.163 4.363 4.527 -0.002 0.000 0.296 55 F C 2.755 178.657 175.800 0.171 0.000 1.111 55 F CA 1.426 59.497 58.000 0.119 0.000 1.224 55 F CB -0.689 38.336 39.000 0.042 0.000 0.991 55 F HN 0.055 nan 8.300 nan 0.000 0.471 56 S N -0.002 115.905 115.700 0.345 0.000 2.378 56 S HA -0.329 4.139 4.470 -0.003 0.000 0.229 56 S C 1.801 176.504 174.600 0.172 0.000 1.052 56 S CA 1.925 60.267 58.200 0.237 0.000 1.084 56 S CB -0.495 62.818 63.200 0.189 0.000 0.950 56 S HN 0.310 nan 8.310 nan 0.000 0.440 57 E N 0.482 120.772 120.200 0.150 0.000 2.021 57 E HA -0.200 4.149 4.350 -0.003 0.000 0.200 57 E C 1.781 178.488 176.600 0.178 0.000 1.015 57 E CA 1.790 58.263 56.400 0.122 0.000 0.824 57 E CB -0.698 29.058 29.700 0.095 0.000 0.762 57 E HN 0.617 nan 8.360 nan 0.000 0.454 58 Y N 0.086 120.473 120.300 0.146 0.000 2.040 58 Y HA -0.320 4.228 4.550 -0.003 0.000 0.275 58 Y C 2.193 178.252 175.900 0.266 0.000 1.171 58 Y CA 2.374 60.608 58.100 0.224 0.000 1.123 58 Y CB -0.503 38.079 38.460 0.203 0.000 0.963 58 Y HN -0.003 nan 8.280 nan 0.000 0.493 59 V N 0.453 120.469 119.914 0.169 0.000 2.295 59 V HA -0.345 3.773 4.120 -0.003 0.000 0.246 59 V C 2.687 178.777 176.094 -0.007 0.000 1.049 59 V CA 1.894 64.211 62.300 0.029 0.000 1.024 59 V CB -1.660 30.253 31.823 0.149 0.000 0.648 59 V HN 0.619 nan 8.190 nan 0.000 0.447 60 A N -1.011 121.826 122.820 0.028 0.000 1.940 60 A HA -0.281 4.038 4.320 -0.003 0.000 0.219 60 A C 2.320 179.870 177.584 -0.057 0.000 1.176 60 A CA 2.407 54.430 52.037 -0.023 0.000 0.631 60 A CB -1.104 17.881 19.000 -0.025 0.000 0.814 60 A HN 0.615 nan 8.150 nan 0.000 0.446 61 c N -1.658 116.912 118.600 -0.049 0.000 2.457 61 c HA -0.006 4.562 4.570 -0.003 0.000 0.278 61 c C 2.465 176.442 174.090 -0.189 0.000 1.309 61 c CA 0.703 56.968 56.329 -0.105 0.000 1.735 61 c CB -1.493 40.966 42.510 -0.084 0.000 1.992 61 c HN 0.653 nan 8.230 nan 0.000 0.493 62 H N 0.134 119.069 119.070 -0.225 0.000 2.457 62 H HA 0.017 4.571 4.556 -0.003 0.000 0.294 62 H C 2.143 177.380 175.328 -0.152 0.000 1.064 62 H CA 1.277 57.194 56.048 -0.218 0.000 1.330 62 H CB -0.003 29.546 29.762 -0.356 0.000 1.395 62 H HN 0.506 nan 8.280 nan 0.000 0.541 63 I N -0.086 120.457 120.570 -0.044 0.000 2.333 63 I HA -0.188 3.980 4.170 -0.003 0.000 0.246 63 I C 2.444 178.500 176.117 -0.102 0.000 1.106 63 I CA 0.368 61.622 61.300 -0.076 0.000 1.411 63 I CB -0.024 37.922 38.000 -0.090 0.000 1.082 63 I HN -0.015 nan 8.210 nan 0.000 0.420 64 V N 1.582 121.427 119.914 -0.114 0.000 2.287 64 V HA -0.352 3.766 4.120 -0.003 0.000 0.248 64 V C 2.249 178.276 176.094 -0.112 0.000 1.053 64 V CA 2.611 64.835 62.300 -0.126 0.000 1.027 64 V CB -1.016 30.727 31.823 -0.132 0.000 0.646 64 V HN 0.561 nan 8.190 nan 0.000 0.447 65 N N 0.852 119.482 118.700 -0.116 0.000 2.104 65 N HA -0.211 4.528 4.740 -0.003 0.000 0.190 65 N C 1.843 177.306 175.510 -0.078 0.000 1.024 65 N CA 1.977 54.965 53.050 -0.103 0.000 0.853 65 N CB -0.277 38.128 38.487 -0.136 0.000 1.008 65 N HN 0.563 nan 8.380 nan 0.000 0.424 66 S N -0.771 114.885 115.700 -0.075 0.000 2.453 66 S HA -0.021 4.447 4.470 -0.003 0.000 0.231 66 S C 1.537 176.090 174.600 -0.077 0.000 1.005 66 S CA 0.340 58.502 58.200 -0.063 0.000 0.949 66 S CB -0.275 62.889 63.200 -0.059 0.000 0.774 66 S HN 0.217 nan 8.310 nan 0.000 0.510 67 L N 1.871 123.039 121.223 -0.092 0.000 2.622 67 L HA 0.320 4.659 4.340 -0.003 0.000 0.233 67 L C 1.961 178.786 176.870 -0.074 0.000 1.156 67 L CA 0.782 55.563 54.840 -0.098 0.000 0.866 67 L CB -1.246 40.744 42.059 -0.116 0.000 0.980 67 L HN 0.619 nan 8.230 nan 0.000 0.448 68 G N -1.253 107.511 108.800 -0.061 0.000 2.179 68 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.260 68 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.260 68 G C 0.478 175.355 174.900 -0.037 0.000 0.977 68 G CA 0.269 45.344 45.100 -0.042 0.000 0.641 68 G HN 0.301 nan 8.290 nan 0.000 0.533 69 L N 0.253 121.444 121.223 -0.054 0.000 2.453 69 L HA 0.404 4.743 4.340 -0.003 0.000 0.261 69 L C 1.090 177.941 176.870 -0.031 0.000 1.179 69 L CA -0.547 54.267 54.840 -0.044 0.000 0.813 69 L CB 0.867 42.874 42.059 -0.087 0.000 1.110 69 L HN 0.152 nan 8.230 nan 0.000 0.466 70 K N 1.975 122.375 120.400 0.001 0.000 2.316 70 K HA 0.423 4.742 4.320 -0.003 0.000 0.289 70 K C -1.167 175.422 176.600 -0.018 0.000 1.070 70 K CA -0.215 56.065 56.287 -0.012 0.000 0.928 70 K CB 0.953 33.450 32.500 -0.006 0.000 1.039 70 K HN 0.363 nan 8.250 nan 0.000 0.480 71 V N 4.386 124.277 119.914 -0.038 0.000 3.078 71 V HA 0.208 4.326 4.120 -0.003 0.000 0.311 71 V C -1.155 174.940 176.094 0.002 0.000 1.138 71 V CA -0.877 61.409 62.300 -0.024 0.000 1.007 71 V CB 2.270 34.057 31.823 -0.059 0.000 1.045 71 V HN 0.965 nan 8.190 nan 0.000 0.432 72 Q N 2.524 122.379 119.800 0.093 0.000 2.361 72 Q HA 0.238 4.577 4.340 -0.003 0.000 0.276 72 Q C -0.354 175.665 176.000 0.032 0.000 1.022 72 Q CA 0.110 56.009 55.803 0.160 0.000 0.898 72 Q CB 0.720 29.639 28.738 0.301 0.000 1.246 72 Q HN 0.667 nan 8.270 nan 0.000 0.410 73 E N 1.816 122.032 120.200 0.027 0.000 2.360 73 E HA 0.116 4.465 4.350 -0.003 0.000 0.269 73 E C -0.677 175.971 176.600 0.080 0.000 1.022 73 E CA 0.165 56.566 56.400 0.002 0.000 0.887 73 E CB 0.959 30.697 29.700 0.064 0.000 0.990 73 E HN 0.698 nan 8.360 nan 0.000 0.426 74 T N 1.007 115.609 114.554 0.079 0.000 2.885 74 T HA 0.688 5.036 4.350 -0.003 0.000 0.285 74 T C -0.396 174.660 174.700 0.594 0.000 1.019 74 T CA -0.919 61.370 62.100 0.315 0.000 1.010 74 T CB 0.816 69.871 68.868 0.311 0.000 1.022 74 T HN 0.231 nan 8.240 nan 0.000 0.466 75 L N 2.191 123.694 121.223 0.467 0.000 2.436 75 L HA 0.541 4.880 4.340 -0.003 0.000 0.268 75 L C -1.291 175.702 176.870 0.205 0.000 0.974 75 L CA -1.181 53.873 54.840 0.357 0.000 0.826 75 L CB 2.270 44.451 42.059 0.202 0.000 1.291 75 L HN 0.454 nan 8.230 nan 0.000 0.406 76 L N 2.295 123.505 121.223 -0.021 0.000 2.287 76 L HA 0.853 5.191 4.340 -0.003 0.000 0.287 76 L C 0.237 177.225 176.870 0.196 0.000 1.022 76 L CA 0.209 55.019 54.840 -0.051 0.000 0.814 76 L CB 1.070 42.876 42.059 -0.422 0.000 1.217 76 L HN 0.663 nan 8.230 nan 0.000 0.420 77 G N 1.584 110.555 108.800 0.285 0.000 2.921 77 G HA2 0.688 4.646 3.960 -0.003 0.000 0.291 77 G HA3 0.688 4.646 3.960 -0.003 0.000 0.291 77 G C -1.247 173.613 174.900 -0.066 0.000 1.370 77 G CA -0.300 44.923 45.100 0.205 0.000 0.847 77 G HN 0.510 nan 8.290 nan 0.000 0.532 78 T N -2.428 112.063 114.554 -0.105 0.000 2.807 78 T HA 0.614 4.962 4.350 -0.003 0.000 0.279 78 T C -1.512 173.203 174.700 0.024 0.000 0.993 78 T CA -0.523 61.472 62.100 -0.176 0.000 0.970 78 T CB 1.790 70.525 68.868 -0.222 0.000 0.950 78 T HN 0.457 nan 8.240 nan 0.000 0.441 79 Y N 2.131 122.352 120.300 -0.133 0.000 2.328 79 Y HA 0.414 4.962 4.550 -0.003 0.000 0.336 79 Y C 0.648 176.509 175.900 -0.064 0.000 0.960 79 Y CA -0.642 57.421 58.100 -0.063 0.000 1.134 79 Y CB 1.155 39.585 38.460 -0.050 0.000 1.166 79 Y HN 0.907 nan 8.280 nan 0.000 0.464 80 K N 5.046 125.401 120.400 -0.076 0.000 3.071 80 K HA -0.396 3.922 4.320 -0.003 0.000 0.265 80 K C 0.103 176.711 176.600 0.013 0.000 1.060 80 K CA 1.068 57.342 56.287 -0.022 0.000 0.767 80 K CB -0.987 31.572 32.500 0.098 0.000 1.241 80 K HN 1.010 nan 8.250 nan 0.000 0.486 81 N N -1.582 117.099 118.700 -0.032 0.000 2.984 81 N HA -0.146 4.593 4.740 -0.003 0.000 0.227 81 N C -0.480 174.986 175.510 -0.074 0.000 0.903 81 N CA 1.279 54.298 53.050 -0.051 0.000 0.995 81 N CB -0.282 38.193 38.487 -0.019 0.000 1.065 81 N HN 0.277 nan 8.380 nan 0.000 0.585 82 K N 1.055 121.424 120.400 -0.051 0.000 2.258 82 K HA 0.337 4.656 4.320 -0.003 0.000 0.264 82 K C 0.390 176.843 176.600 -0.245 0.000 1.007 82 K CA -0.141 56.083 56.287 -0.105 0.000 0.941 82 K CB 0.836 33.318 32.500 -0.030 0.000 0.966 82 K HN 0.116 nan 8.250 nan 0.000 0.480 83 I N 1.416 121.790 120.570 -0.327 0.000 2.404 83 I HA 0.219 4.387 4.170 -0.003 0.000 0.293 83 I C -0.589 175.254 176.117 -0.455 0.000 0.992 83 I CA -0.562 60.458 61.300 -0.467 0.000 1.149 83 I CB 1.896 39.562 38.000 -0.558 0.000 1.315 83 I HN 0.109 nan 8.210 nan 0.000 0.446 84 V N 7.180 126.840 119.914 -0.423 0.000 2.888 84 V HA 0.520 4.639 4.120 -0.003 0.000 0.309 84 V C -1.230 174.676 176.094 -0.312 0.000 1.114 84 V CA -0.764 61.256 62.300 -0.467 0.000 0.940 84 V CB 2.668 34.094 31.823 -0.662 0.000 1.021 84 V HN 0.381 nan 8.190 nan 0.000 0.426 85 V N 6.307 126.049 119.914 -0.287 0.000 2.427 85 V HA 0.891 5.009 4.120 -0.003 0.000 0.286 85 V C 0.301 176.259 176.094 -0.226 0.000 1.034 85 V CA 0.174 62.382 62.300 -0.153 0.000 0.893 85 V CB 1.436 33.238 31.823 -0.034 0.000 0.982 85 V HN 1.244 nan 8.190 nan 0.000 0.452 86 A N 6.290 128.982 122.820 -0.214 0.000 2.276 86 A HA 0.641 4.960 4.320 -0.003 0.000 0.316 86 A C -0.240 177.396 177.584 0.087 0.000 1.229 86 A CA -0.396 51.489 52.037 -0.253 0.000 0.851 86 A CB 0.372 18.978 19.000 -0.657 0.000 1.165 86 A HN 0.972 nan 8.150 nan 0.000 0.513 87 C N 2.723 122.047 119.300 0.041 0.000 2.298 87 C HA 0.426 4.885 4.460 -0.003 0.000 0.323 87 C C 0.678 175.581 174.990 -0.145 0.000 1.284 87 C CA -0.899 58.119 59.018 -0.000 0.000 1.577 87 C CB 0.170 27.832 27.740 -0.129 0.000 2.249 87 C HN 0.926 nan 8.230 nan 0.000 0.497 88 K N 2.663 122.901 120.400 -0.270 0.000 2.430 88 K HA -0.046 4.273 4.320 -0.003 0.000 0.280 88 K C 0.308 176.641 176.600 -0.444 0.000 1.063 88 K CA 0.347 56.184 56.287 -0.751 0.000 1.071 88 K CB 0.233 32.432 32.500 -0.502 0.000 0.899 88 K HN 0.730 nan 8.250 nan 0.000 0.473 89 D N 4.864 124.989 120.400 -0.459 0.000 2.434 89 D HA -0.108 4.531 4.640 -0.003 0.000 0.252 89 D C 0.142 176.298 176.300 -0.240 0.000 1.185 89 D CA 0.025 53.816 54.000 -0.347 0.000 0.886 89 D CB 0.282 40.977 40.800 -0.174 0.000 1.148 89 D HN 0.500 nan 8.370 nan 0.000 0.483 90 F N 0.747 120.635 119.950 -0.103 0.000 2.684 90 F HA 0.238 4.764 4.527 -0.003 0.000 0.298 90 F C 1.101 176.882 175.800 -0.032 0.000 1.120 90 F CA -0.541 57.398 58.000 -0.103 0.000 1.332 90 F CB 0.060 38.991 39.000 -0.115 0.000 0.986 90 F HN 0.165 nan 8.300 nan 0.000 0.524 91 T N -2.213 112.391 114.554 0.085 0.000 3.296 91 T HA 0.189 4.537 4.350 -0.003 0.000 0.285 91 T C 0.602 175.375 174.700 0.122 0.000 1.014 91 T CA 0.234 62.428 62.100 0.156 0.000 0.920 91 T CB -0.764 68.150 68.868 0.076 0.000 1.143 91 T HN 0.309 nan 8.240 nan 0.000 0.522 92 T N -0.384 114.233 114.554 0.106 0.000 2.729 92 T HA 0.231 4.579 4.350 -0.003 0.000 0.298 92 T C 0.446 175.322 174.700 0.294 0.000 1.013 92 T CA -0.153 62.021 62.100 0.123 0.000 0.957 92 T CB -0.268 68.601 68.868 0.003 0.000 1.130 92 T HN 0.580 nan 8.240 nan 0.000 0.526 93 H N 0.113 119.276 119.070 0.155 0.000 2.626 93 H HA -0.229 4.325 4.556 -0.003 0.000 0.317 93 H C 1.062 176.371 175.328 -0.031 0.000 1.140 93 H CA 0.454 56.581 56.048 0.130 0.000 1.134 93 H CB -1.282 28.641 29.762 0.269 0.000 1.486 93 H HN 0.920 nan 8.280 nan 0.000 0.417 94 Q N -2.422 117.407 119.800 0.049 0.000 2.311 94 Q HA -0.231 4.107 4.340 -0.003 0.000 0.178 94 Q C -0.793 175.087 176.000 -0.200 0.000 0.596 94 Q CA 1.590 57.319 55.803 -0.122 0.000 1.377 94 Q CB -1.246 27.349 28.738 -0.239 0.000 1.372 94 Q HN 0.703 nan 8.270 nan 0.000 0.896 95 Y N 1.796 122.144 120.300 0.080 0.000 2.537 95 Y HA 0.237 4.786 4.550 -0.003 0.000 0.339 95 Y C 0.697 176.641 175.900 0.072 0.000 1.066 95 Y CA 0.440 58.586 58.100 0.077 0.000 1.357 95 Y CB 0.625 39.148 38.460 0.107 0.000 1.175 95 Y HN 0.093 nan 8.280 nan 0.000 0.525 96 E N 4.536 124.840 120.200 0.173 0.000 2.133 96 E HA 0.283 4.632 4.350 -0.003 0.000 0.274 96 E C -1.494 175.217 176.600 0.185 0.000 0.930 96 E CA -1.088 55.388 56.400 0.128 0.000 0.770 96 E CB 1.056 30.790 29.700 0.058 0.000 1.104 96 E HN 0.599 nan 8.360 nan 0.000 0.403 97 L N 5.039 126.367 121.223 0.175 0.000 2.349 97 L HA 0.349 4.687 4.340 -0.003 0.000 0.275 97 L C -1.369 175.611 176.870 0.183 0.000 1.115 97 L CA -0.209 54.753 54.840 0.203 0.000 0.820 97 L CB 1.397 43.561 42.059 0.174 0.000 1.135 97 L HN 0.313 nan 8.230 nan 0.000 0.445 98 V N 4.628 124.690 119.914 0.246 0.000 2.524 98 V HA 0.353 4.471 4.120 -0.003 0.000 0.297 98 V C -0.838 175.433 176.094 0.294 0.000 1.035 98 V CA -0.911 61.543 62.300 0.256 0.000 0.867 98 V CB 1.537 33.538 31.823 0.296 0.000 1.004 98 V HN 0.899 nan 8.190 nan 0.000 0.426 99 D N 2.815 123.329 120.400 0.189 0.000 2.383 99 D HA 0.112 4.750 4.640 -0.003 0.000 0.248 99 D C 0.963 177.301 176.300 0.063 0.000 1.170 99 D CA -0.679 53.378 54.000 0.095 0.000 0.977 99 D CB 0.904 41.756 40.800 0.087 0.000 1.120 99 D HN 0.284 nan 8.370 nan 0.000 0.481 100 F N -0.090 119.603 119.950 -0.428 0.000 2.216 100 F HA -0.057 4.469 4.527 -0.002 0.000 0.300 100 F C 2.018 177.670 175.800 -0.247 0.000 1.085 100 F CA 0.809 58.503 58.000 -0.510 0.000 1.326 100 F CB -0.377 37.727 39.000 -1.494 0.000 1.027 100 F HN 0.410 nan 8.300 nan 0.000 0.497 101 L N -0.597 120.473 121.223 -0.255 0.000 1.990 101 L HA -0.283 4.055 4.340 -0.003 0.000 0.213 101 L C 2.475 179.214 176.870 -0.219 0.000 1.072 101 L CA 2.144 56.855 54.840 -0.216 0.000 0.755 101 L CB -0.780 41.261 42.059 -0.029 0.000 0.889 101 L HN 0.075 nan 8.230 nan 0.000 0.432 102 S N 0.009 115.644 115.700 -0.108 0.000 2.359 102 S HA -0.223 4.246 4.470 -0.003 0.000 0.224 102 S C 1.870 176.385 174.600 -0.141 0.000 1.035 102 S CA 1.693 59.855 58.200 -0.063 0.000 1.018 102 S CB -0.521 62.702 63.200 0.037 0.000 0.876 102 S HN 0.479 nan 8.310 nan 0.000 0.448 103 L N 1.360 122.458 121.223 -0.207 0.000 2.046 103 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 103 L C 2.528 179.086 176.870 -0.520 0.000 1.077 103 L CA 1.546 56.149 54.840 -0.395 0.000 0.747 103 L CB -0.314 41.460 42.059 -0.475 0.000 0.896 103 L HN 0.284 nan 8.230 nan 0.000 0.432 104 K N -0.002 119.955 120.400 -0.737 0.000 2.211 104 K HA -0.204 4.114 4.320 -0.003 0.000 0.203 104 K C 1.628 178.044 176.600 -0.306 0.000 1.050 104 K CA 1.322 57.230 56.287 -0.632 0.000 0.945 104 K CB -0.099 31.925 32.500 -0.794 0.000 0.732 104 K HN 0.465 nan 8.250 nan 0.000 0.451 105 N N -0.192 118.363 118.700 -0.241 0.000 2.364 105 N HA -0.129 4.609 4.740 -0.003 0.000 0.183 105 N C 1.361 176.810 175.510 -0.103 0.000 1.022 105 N CA 1.499 54.468 53.050 -0.134 0.000 0.883 105 N CB 0.123 38.555 38.487 -0.091 0.000 0.965 105 N HN 0.286 nan 8.380 nan 0.000 0.438 106 T N -1.852 112.629 114.554 -0.123 0.000 3.085 106 T HA 0.038 4.386 4.350 -0.003 0.000 0.263 106 T C 0.926 175.591 174.700 -0.057 0.000 1.127 106 T CA 0.235 62.287 62.100 -0.079 0.000 1.103 106 T CB -0.001 68.818 68.868 -0.083 0.000 0.921 106 T HN -0.001 nan 8.240 nan 0.000 0.510 107 M N 3.028 122.588 119.600 -0.066 0.000 3.709 107 M HA 0.289 4.767 4.480 -0.003 0.000 0.197 107 M C 1.387 177.671 176.300 -0.027 0.000 1.511 107 M CA -0.668 54.630 55.300 -0.003 0.000 1.688 107 M CB -1.262 31.362 32.600 0.040 0.000 1.109 107 M HN 0.493 nan 8.290 nan 0.000 0.561 108 I N -1.426 119.133 120.570 -0.019 0.000 2.530 108 I HA -0.250 3.918 4.170 -0.003 0.000 0.257 108 I C 1.395 177.491 176.117 -0.036 0.000 1.179 108 I CA 1.290 62.575 61.300 -0.026 0.000 1.440 108 I CB -0.382 37.611 38.000 -0.012 0.000 1.087 108 I HN 0.250 nan 8.210 nan 0.000 0.440 109 E N 2.427 122.607 120.200 -0.033 0.000 2.051 109 E HA -0.030 4.318 4.350 -0.003 0.000 0.192 109 E C 0.738 177.262 176.600 -0.126 0.000 0.991 109 E CA 1.045 57.410 56.400 -0.059 0.000 0.799 109 E CB -0.432 29.251 29.700 -0.027 0.000 0.748 109 E HN 0.605 nan 8.360 nan 0.000 0.449 110 L N 1.386 122.487 121.223 -0.203 0.000 2.369 110 L HA 0.227 4.566 4.340 -0.003 0.000 0.279 110 L C 0.071 176.875 176.870 -0.111 0.000 1.108 110 L CA 0.019 54.744 54.840 -0.193 0.000 0.852 110 L CB 0.518 42.425 42.059 -0.254 0.000 1.169 110 L HN -0.091 nan 8.230 nan 0.000 0.452 111 E N 3.855 124.006 120.200 -0.082 0.000 2.545 111 E HA 0.098 4.446 4.350 -0.003 0.000 0.271 111 E C -0.521 176.050 176.600 -0.049 0.000 1.508 111 E CA -0.101 56.266 56.400 -0.055 0.000 1.774 111 E CB 0.039 29.714 29.700 -0.042 0.000 1.460 111 E HN 0.477 nan 8.360 nan 0.000 0.449 112 K N 0.638 121.004 120.400 -0.057 0.000 2.267 112 K HA 0.300 4.619 4.320 -0.003 0.000 0.246 112 K C 0.195 176.769 176.600 -0.043 0.000 0.954 112 K CA -0.656 55.605 56.287 -0.043 0.000 0.824 112 K CB 1.822 34.297 32.500 -0.041 0.000 1.167 112 K HN 0.079 nan 8.250 nan 0.000 0.431 113 S N -0.587 115.095 115.700 -0.031 0.000 2.624 113 S HA 0.209 4.678 4.470 -0.003 0.000 0.263 113 S C 1.096 175.671 174.600 -0.043 0.000 1.287 113 S CA -0.119 58.061 58.200 -0.034 0.000 0.990 113 S CB 0.902 64.089 63.200 -0.021 0.000 0.950 113 S HN 0.709 nan 8.310 nan 0.000 0.561 114 G N -0.296 108.468 108.800 -0.061 0.000 3.155 114 G HA2 0.053 4.012 3.960 -0.003 0.000 0.213 114 G HA3 0.053 4.012 3.960 -0.003 0.000 0.213 114 G C 0.869 175.736 174.900 -0.056 0.000 1.196 114 G CA -0.056 44.984 45.100 -0.099 0.000 0.846 114 G HN 0.733 nan 8.290 nan 0.000 0.516 115 K N 0.264 120.660 120.400 -0.006 0.000 2.435 115 K HA 0.057 4.376 4.320 -0.003 0.000 0.199 115 K C -0.023 176.615 176.600 0.064 0.000 1.153 115 K CA -0.311 55.999 56.287 0.038 0.000 0.974 115 K CB 0.306 32.823 32.500 0.029 0.000 0.997 115 K HN 0.262 nan 8.250 nan 0.000 0.547 116 D N 1.145 121.571 120.400 0.043 0.000 2.455 116 D HA -0.063 4.575 4.640 -0.003 0.000 0.241 116 D C 0.511 176.866 176.300 0.093 0.000 1.138 116 D CA 0.557 54.589 54.000 0.054 0.000 0.877 116 D CB 1.358 42.175 40.800 0.029 0.000 1.187 116 D HN 0.201 nan 8.370 nan 0.000 0.451 117 T N 0.634 115.251 114.554 0.105 0.000 3.176 117 T HA 0.089 4.437 4.350 -0.003 0.000 0.263 117 T C 0.707 175.477 174.700 0.116 0.000 1.021 117 T CA -0.813 61.374 62.100 0.145 0.000 0.905 117 T CB -0.542 68.422 68.868 0.161 0.000 1.057 117 T HN 0.441 nan 8.240 nan 0.000 0.558 118 N N 1.831 120.582 118.700 0.085 0.000 2.365 118 N HA -0.061 4.677 4.740 -0.003 0.000 0.265 118 N C 1.154 176.708 175.510 0.074 0.000 1.288 118 N CA -0.168 52.922 53.050 0.067 0.000 0.869 118 N CB 0.765 39.280 38.487 0.047 0.000 1.071 118 N HN 0.228 nan 8.380 nan 0.000 0.480 119 L N 5.641 126.904 121.223 0.066 0.000 2.043 119 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 119 L C 1.509 178.402 176.870 0.038 0.000 1.075 119 L CA 1.950 56.819 54.840 0.049 0.000 0.752 119 L CB -0.920 41.163 42.059 0.040 0.000 0.891 119 L HN 0.661 nan 8.230 nan 0.000 0.432 120 N N -0.716 118.022 118.700 0.064 0.000 2.120 120 N HA -0.183 4.556 4.740 -0.003 0.000 0.188 120 N C 1.411 176.968 175.510 0.079 0.000 1.024 120 N CA 1.331 54.425 53.050 0.074 0.000 0.852 120 N CB -0.125 38.405 38.487 0.072 0.000 1.003 120 N HN 0.417 nan 8.380 nan 0.000 0.424 121 D N 0.287 120.722 120.400 0.059 0.000 2.104 121 D HA -0.114 4.524 4.640 -0.003 0.000 0.194 121 D C 2.073 178.451 176.300 0.129 0.000 0.994 121 D CA 0.777 54.812 54.000 0.058 0.000 0.830 121 D CB -0.546 40.264 40.800 0.017 0.000 0.959 121 D HN 0.042 nan 8.370 nan 0.000 0.452 122 V N 1.240 121.223 119.914 0.114 0.000 2.287 122 V HA -0.247 3.872 4.120 -0.003 0.000 0.248 122 V C 2.691 178.793 176.094 0.013 0.000 1.053 122 V CA 1.283 63.675 62.300 0.154 0.000 1.027 122 V CB -0.601 31.264 31.823 0.070 0.000 0.646 122 V HN 0.196 nan 8.190 nan 0.000 0.447 123 L N -1.354 119.810 121.223 -0.099 0.000 2.017 123 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 123 L C 2.492 179.374 176.870 0.020 0.000 1.073 123 L CA 2.215 56.981 54.840 -0.123 0.000 0.745 123 L CB -0.799 41.233 42.059 -0.044 0.000 0.894 123 L HN 0.389 nan 8.230 nan 0.000 0.432 124 Y N 0.922 121.209 120.300 -0.022 0.000 2.114 124 Y HA -0.384 4.164 4.550 -0.003 0.000 0.282 124 Y C 2.520 178.413 175.900 -0.012 0.000 1.165 124 Y CA 1.739 59.832 58.100 -0.011 0.000 1.148 124 Y CB -0.228 38.228 38.460 -0.007 0.000 0.972 124 Y HN 0.134 nan 8.280 nan 0.000 0.504 125 A N 0.262 123.238 122.820 0.259 0.000 1.972 125 A HA -0.171 4.148 4.320 -0.003 0.000 0.219 125 A C 2.243 179.879 177.584 0.087 0.000 1.169 125 A CA 1.887 54.021 52.037 0.161 0.000 0.635 125 A CB -1.065 18.066 19.000 0.218 0.000 0.810 125 A HN 0.634 nan 8.150 nan 0.000 0.446 126 I N -0.452 120.173 120.570 0.092 0.000 2.202 126 I HA -0.188 3.981 4.170 -0.003 0.000 0.242 126 I C 1.725 177.805 176.117 -0.063 0.000 1.091 126 I CA 1.378 62.698 61.300 0.034 0.000 1.368 126 I CB -0.487 37.468 38.000 -0.076 0.000 1.058 126 I HN 0.237 nan 8.210 nan 0.000 0.410 127 D N 0.928 121.253 120.400 -0.125 0.000 2.219 127 D HA -0.125 4.513 4.640 -0.003 0.000 0.205 127 D C 1.145 177.289 176.300 -0.260 0.000 0.970 127 D CA 1.270 55.169 54.000 -0.169 0.000 0.851 127 D CB -0.281 40.406 40.800 -0.189 0.000 0.943 127 D HN 0.432 nan 8.370 nan 0.000 0.488 128 N N -0.120 118.364 118.700 -0.361 0.000 2.204 128 N HA 0.034 4.773 4.740 -0.003 0.000 0.219 128 N C -0.527 174.676 175.510 -0.513 0.000 1.151 128 N CA -0.212 52.575 53.050 -0.438 0.000 0.867 128 N CB 0.595 38.731 38.487 -0.585 0.000 1.043 128 N HN 0.107 nan 8.380 nan 0.000 0.516 129 Q N -0.231 119.280 119.800 -0.481 0.000 2.257 129 Q HA 0.321 4.659 4.340 -0.003 0.000 0.262 129 Q C -0.475 175.164 176.000 -0.601 0.000 0.997 129 Q CA -0.322 55.134 55.803 -0.579 0.000 0.873 129 Q CB 0.680 29.132 28.738 -0.476 0.000 1.312 129 Q HN 0.170 nan 8.270 nan 0.000 0.450 130 H N 1.804 120.758 119.070 -0.192 0.000 2.472 130 H HA 0.308 4.862 4.556 -0.003 0.000 0.287 130 H C -0.253 175.200 175.328 0.208 0.000 1.112 130 H CA -0.095 55.957 56.048 0.006 0.000 1.021 130 H CB 0.004 29.796 29.762 0.051 0.000 1.635 130 H HN 0.694 nan 8.280 nan 0.000 0.559 131 F N 0.091 119.957 119.950 -0.139 0.000 2.317 131 F HA 0.120 4.645 4.527 -0.003 0.000 0.290 131 F C 0.592 176.346 175.800 -0.076 0.000 1.075 131 F CA 0.281 58.142 58.000 -0.232 0.000 1.380 131 F CB 0.852 39.197 39.000 -1.091 0.000 1.093 131 F HN 0.036 nan 8.300 nan 0.000 0.524 132 I N 0.597 121.224 120.570 0.095 0.000 2.785 132 I HA 0.135 4.304 4.170 -0.003 0.000 0.302 132 I C -0.157 176.020 176.117 0.100 0.000 1.069 132 I CA -1.099 60.277 61.300 0.127 0.000 1.045 132 I CB 1.539 39.640 38.000 0.169 0.000 1.236 132 I HN -0.036 nan 8.210 nan 0.000 0.429 133 E N 6.822 127.086 120.200 0.106 0.000 2.415 133 E HA 0.108 4.456 4.350 -0.003 0.000 0.260 133 E C -2.083 174.563 176.600 0.078 0.000 1.016 133 E CA -0.569 55.883 56.400 0.085 0.000 0.924 133 E CB 0.967 30.717 29.700 0.083 0.000 0.961 133 E HN 0.248 nan 8.360 nan 0.000 0.459 134 P HA -0.228 nan 4.420 nan 0.000 0.215 134 P C 0.847 178.187 177.300 0.066 0.000 1.157 134 P CA 1.602 64.723 63.100 0.035 0.000 0.874 134 P CB 0.097 31.791 31.700 -0.010 0.000 0.790 135 K N 0.082 120.521 120.400 0.065 0.000 2.044 135 K HA -0.134 4.184 4.320 -0.003 0.000 0.210 135 K C 1.869 178.536 176.600 0.111 0.000 1.049 135 K CA 1.560 57.896 56.287 0.081 0.000 0.927 135 K CB -1.354 31.186 32.500 0.066 0.000 0.713 135 K HN -0.126 nan 8.250 nan 0.000 0.443 136 V N 1.060 121.040 119.914 0.110 0.000 2.324 136 V HA -0.244 3.874 4.120 -0.003 0.000 0.250 136 V C 2.320 178.523 176.094 0.182 0.000 1.060 136 V CA 1.901 64.280 62.300 0.132 0.000 1.042 136 V CB -0.487 31.407 31.823 0.117 0.000 0.650 136 V HN 0.420 nan 8.190 nan 0.000 0.450 137 L N -0.057 121.277 121.223 0.185 0.000 2.179 137 L HA -0.071 4.268 4.340 -0.003 0.000 0.208 137 L C 2.400 179.412 176.870 0.236 0.000 1.096 137 L CA 1.891 56.878 54.840 0.245 0.000 0.779 137 L CB -0.616 41.594 42.059 0.253 0.000 0.922 137 L HN 0.369 nan 8.230 nan 0.000 0.443 138 K N -0.945 119.558 120.400 0.172 0.000 2.148 138 K HA -0.174 4.145 4.320 -0.003 0.000 0.204 138 K C 2.127 178.911 176.600 0.306 0.000 1.050 138 K CA 1.526 57.921 56.287 0.180 0.000 0.942 138 K CB -0.022 32.581 32.500 0.171 0.000 0.724 138 K HN 0.370 nan 8.250 nan 0.000 0.446 139 C N 0.077 119.531 119.300 0.256 0.000 2.475 139 C HA 0.008 4.466 4.460 -0.003 0.000 0.279 139 C C 2.215 177.329 174.990 0.206 0.000 1.322 139 C CA -0.024 59.138 59.018 0.241 0.000 1.734 139 C CB -0.884 26.958 27.740 0.170 0.000 2.005 139 C HN 0.586 nan 8.230 nan 0.000 0.495 140 F N 1.012 120.995 119.950 0.055 0.000 2.031 140 F HA -0.131 4.394 4.527 -0.003 0.000 0.295 140 F C 2.082 177.784 175.800 -0.163 0.000 1.133 140 F CA 1.934 59.910 58.000 -0.040 0.000 1.188 140 F CB -1.006 37.970 39.000 -0.040 0.000 0.974 140 F HN 0.251 nan 8.300 nan 0.000 0.473 141 F N 0.015 119.739 119.950 -0.376 0.000 2.063 141 F HA -0.356 4.169 4.527 -0.003 0.000 0.297 141 F C 1.995 177.389 175.800 -0.677 0.000 1.099 141 F CA 2.536 60.045 58.000 -0.820 0.000 1.220 141 F CB -0.929 37.597 39.000 -0.790 0.000 0.972 141 F HN 0.144 nan 8.300 nan 0.000 0.487 142 W N 0.515 121.741 121.300 -0.125 0.000 2.388 142 W HA -0.160 4.498 4.660 -0.002 0.000 0.294 142 W C 2.425 178.832 176.519 -0.186 0.000 1.212 142 W CA 0.729 58.007 57.345 -0.113 0.000 1.271 142 W CB -0.489 28.978 29.460 0.012 0.000 1.126 142 W HN -0.025 nan 8.180 nan 0.000 0.535 143 D N 0.026 120.420 120.400 -0.010 0.000 2.137 143 D HA -0.302 4.336 4.640 -0.003 0.000 0.189 143 D C 1.998 178.125 176.300 -0.288 0.000 0.998 143 D CA 2.015 55.932 54.000 -0.138 0.000 0.839 143 D CB -0.951 39.720 40.800 -0.215 0.000 0.962 143 D HN 0.084 nan 8.370 nan 0.000 0.446 144 M N -0.617 118.606 119.600 -0.627 0.000 2.144 144 M HA -0.228 4.251 4.480 -0.003 0.000 0.260 144 M C 2.102 178.098 176.300 -0.507 0.000 1.067 144 M CA 1.360 56.243 55.300 -0.695 0.000 1.095 144 M CB -0.184 31.743 32.600 -1.121 0.000 1.365 144 M HN 0.056 nan 8.290 nan 0.000 0.406 145 F N 0.208 119.780 119.950 -0.629 0.000 2.095 145 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 145 F C 1.788 177.501 175.800 -0.145 0.000 1.104 145 F CA 1.903 59.651 58.000 -0.421 0.000 1.232 145 F CB -0.633 38.142 39.000 -0.376 0.000 0.987 145 F HN -0.055 nan 8.300 nan 0.000 0.475 146 V N 0.720 120.733 119.914 0.164 0.000 2.255 146 V HA -0.345 3.773 4.120 -0.003 0.000 0.247 146 V C 2.794 178.798 176.094 -0.150 0.000 1.051 146 V CA 2.002 64.351 62.300 0.083 0.000 1.018 146 V CB -1.637 30.258 31.823 0.120 0.000 0.641 146 V HN 0.509 nan 8.190 nan 0.000 0.445 147 A N -0.253 122.449 122.820 -0.198 0.000 1.908 147 A HA -0.286 4.032 4.320 -0.003 0.000 0.218 147 A C 1.998 179.390 177.584 -0.320 0.000 1.181 147 A CA 2.106 53.998 52.037 -0.241 0.000 0.627 147 A CB -0.711 18.147 19.000 -0.238 0.000 0.818 147 A HN 0.567 nan 8.150 nan 0.000 0.445 148 D N -0.608 119.555 120.400 -0.395 0.000 2.182 148 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 148 D C 1.931 177.802 176.300 -0.716 0.000 0.986 148 D CA 1.788 55.510 54.000 -0.463 0.000 0.847 148 D CB -0.539 39.995 40.800 -0.442 0.000 0.942 148 D HN 0.432 nan 8.370 nan 0.000 0.467 149 T N 1.187 115.285 114.554 -0.759 0.000 2.821 149 T HA -0.123 4.225 4.350 -0.003 0.000 0.267 149 T C 1.875 176.206 174.700 -0.614 0.000 1.046 149 T CA 0.381 61.908 62.100 -0.956 0.000 1.139 149 T CB -0.194 68.443 68.868 -0.386 0.000 0.871 149 T HN 0.040 nan 8.240 nan 0.000 0.454 150 L N 1.131 122.121 121.223 -0.388 0.000 2.005 150 L HA 0.113 4.452 4.340 -0.003 0.000 0.207 150 L C 1.979 178.682 176.870 -0.278 0.000 1.072 150 L CA 1.713 56.389 54.840 -0.273 0.000 0.744 150 L CB -0.759 41.171 42.059 -0.214 0.000 0.895 150 L HN 0.233 nan 8.230 nan 0.000 0.433 151 L N -0.073 120.972 121.223 -0.298 0.000 2.478 151 L HA 0.201 4.539 4.340 -0.003 0.000 0.223 151 L C 1.176 177.868 176.870 -0.297 0.000 1.140 151 L CA 0.495 55.189 54.840 -0.244 0.000 0.842 151 L CB -0.918 41.017 42.059 -0.208 0.000 0.953 151 L HN 0.551 nan 8.230 nan 0.000 0.452 152 G N 1.364 109.898 108.800 -0.444 0.000 2.368 152 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.290 152 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.290 152 G C -0.201 174.564 174.900 -0.225 0.000 1.098 152 G CA -0.168 44.667 45.100 -0.442 0.000 1.073 152 G HN 0.323 nan 8.290 nan 0.000 0.511 153 N N 0.185 118.762 118.700 -0.204 0.000 2.408 153 N HA 0.469 5.207 4.740 -0.003 0.000 0.257 153 N C 1.175 176.728 175.510 0.071 0.000 1.064 153 N CA -0.900 52.073 53.050 -0.128 0.000 0.952 153 N CB 0.251 38.618 38.487 -0.201 0.000 1.093 153 N HN 0.452 nan 8.380 nan 0.000 0.490 154 F N 0.801 120.786 119.950 0.058 0.000 2.727 154 F HA 0.437 4.963 4.527 -0.003 0.000 0.302 154 F C 0.208 176.044 175.800 0.061 0.000 1.097 154 F CA -0.697 57.348 58.000 0.075 0.000 1.330 154 F CB 0.319 39.368 39.000 0.080 0.000 1.084 154 F HN 0.215 nan 8.300 nan 0.000 0.578 155 D N 1.123 121.377 120.400 -0.244 0.000 2.849 155 D HA 0.158 4.796 4.640 -0.003 0.000 0.314 155 D C -0.475 175.810 176.300 -0.024 0.000 1.210 155 D CA -0.163 53.792 54.000 -0.075 0.000 0.756 155 D CB 0.227 40.933 40.800 -0.157 0.000 1.222 155 D HN 0.160 nan 8.370 nan 0.000 0.521 156 R N 1.597 122.086 120.500 -0.018 0.000 3.956 156 R HA 0.231 4.569 4.340 -0.003 0.000 0.237 156 R C -0.229 176.136 176.300 0.109 0.000 1.552 156 R CA -0.485 55.588 56.100 -0.045 0.000 1.529 156 R CB -0.552 29.652 30.300 -0.159 0.000 1.376 156 R HN 0.385 nan 8.270 nan 0.000 0.733 157 H N -1.761 117.378 119.070 0.116 0.000 2.546 157 H HA 0.236 4.790 4.556 -0.003 0.000 0.365 157 H C 0.249 175.714 175.328 0.228 0.000 1.220 157 H CA -0.467 55.681 56.048 0.168 0.000 1.386 157 H CB 0.781 30.610 29.762 0.111 0.000 1.510 157 H HN 0.294 nan 8.280 nan 0.000 0.591 158 N N 0.511 119.387 118.700 0.293 0.000 2.519 158 N HA -0.089 4.649 4.740 -0.003 0.000 0.186 158 N C 1.591 177.069 175.510 -0.053 0.000 1.062 158 N CA 0.729 53.882 53.050 0.171 0.000 0.910 158 N CB 0.084 38.716 38.487 0.242 0.000 0.958 158 N HN 0.858 nan 8.380 nan 0.000 0.445 159 G N -0.247 108.562 108.800 0.014 0.000 2.939 159 G HA2 -0.052 3.907 3.960 -0.003 0.000 0.210 159 G HA3 -0.052 3.907 3.960 -0.003 0.000 0.210 159 G C 1.070 175.869 174.900 -0.167 0.000 1.160 159 G CA -0.018 45.091 45.100 0.014 0.000 0.770 159 G HN 0.174 nan 8.290 nan 0.000 0.543 160 N N 0.369 118.785 118.700 -0.474 0.000 2.230 160 N HA 0.153 4.891 4.740 -0.003 0.000 0.202 160 N C -0.358 174.856 175.510 -0.494 0.000 1.119 160 N CA -0.171 52.642 53.050 -0.394 0.000 0.851 160 N CB 0.405 38.600 38.487 -0.487 0.000 0.990 160 N HN 0.670 nan 8.380 nan 0.000 0.497 161 W N -1.043 120.057 121.300 -0.334 0.000 3.118 161 W HA 0.724 5.382 4.660 -0.002 0.000 0.328 161 W C -0.285 176.192 176.519 -0.069 0.000 1.239 161 W CA -1.049 56.118 57.345 -0.296 0.000 1.176 161 W CB 0.345 29.676 29.460 -0.216 0.000 1.433 161 W HN -0.118 nan 8.180 nan 0.000 0.562 162 G N 0.540 109.276 108.800 -0.106 0.000 2.529 162 G HA2 0.687 4.645 3.960 -0.003 0.000 0.238 162 G HA3 0.687 4.645 3.960 -0.003 0.000 0.238 162 G C -2.415 171.992 174.900 -0.821 0.000 1.207 162 G CA -0.909 43.809 45.100 -0.636 0.000 0.928 162 G HN 0.449 nan 8.290 nan 0.000 0.495 163 F N -1.089 118.940 119.950 0.131 0.000 2.650 163 F HA 0.857 5.382 4.527 -0.003 0.000 0.320 163 F C -0.641 175.269 175.800 0.183 0.000 1.091 163 F CA -1.067 56.995 58.000 0.103 0.000 0.962 163 F CB 2.053 41.055 39.000 0.003 0.000 1.363 163 F HN 0.350 nan 8.300 nan 0.000 0.482 164 L N 1.526 122.988 121.223 0.399 0.000 2.354 164 L HA 0.775 5.113 4.340 -0.003 0.000 0.269 164 L C -0.679 176.397 176.870 0.343 0.000 1.005 164 L CA -0.873 54.160 54.840 0.322 0.000 0.819 164 L CB 2.145 44.305 42.059 0.168 0.000 1.311 164 L HN 0.807 nan 8.230 nan 0.000 0.423 165 R N 1.694 122.346 120.500 0.254 0.000 2.663 165 R HA 0.927 5.266 4.340 -0.003 0.000 0.267 165 R C -1.462 174.832 176.300 -0.010 0.000 1.038 165 R CA -0.808 55.309 56.100 0.027 0.000 0.886 165 R CB 1.263 31.339 30.300 -0.374 0.000 1.249 165 R HN 0.579 nan 8.270 nan 0.000 0.463 172 Y N 2.781 123.065 120.300 -0.027 0.000 2.320 172 Y HA 0.371 4.919 4.550 -0.003 0.000 0.324 172 Y C 0.775 176.716 175.900 0.069 0.000 1.190 172 Y CA -0.125 57.978 58.100 0.006 0.000 1.215 172 Y CB 1.074 39.501 38.460 -0.055 0.000 1.221 172 Y HN -0.087 nan 8.280 nan 0.000 0.486 173 Q N 1.131 121.106 119.800 0.293 0.000 2.451 173 Q HA 0.659 4.997 4.340 -0.003 0.000 0.281 173 Q C -1.383 174.734 176.000 0.195 0.000 1.099 173 Q CA -1.042 54.871 55.803 0.185 0.000 0.806 173 Q CB 2.191 30.983 28.738 0.090 0.000 1.419 173 Q HN 0.569 nan 8.270 nan 0.000 0.427 174 I N 1.740 122.355 120.570 0.075 0.000 2.588 174 I HA 0.235 4.403 4.170 -0.003 0.000 0.283 174 I C 0.274 176.284 176.117 -0.179 0.000 1.119 174 I CA -0.277 60.969 61.300 -0.089 0.000 1.419 174 I CB 0.911 38.672 38.000 -0.398 0.000 1.394 174 I HN 0.769 nan 8.210 nan 0.000 0.562 175 A N 8.669 131.365 122.820 -0.208 0.000 2.440 175 A HA 0.440 4.758 4.320 -0.003 0.000 0.251 175 A C -2.255 175.155 177.584 -0.289 0.000 1.089 175 A CA -1.232 50.650 52.037 -0.260 0.000 0.779 175 A CB -0.445 18.506 19.000 -0.080 0.000 1.022 175 A HN 0.435 nan 8.150 nan 0.000 0.492 176 P HA 0.085 nan 4.420 nan 0.000 0.267 176 P C -0.203 177.077 177.300 -0.033 0.000 1.200 176 P CA 0.040 62.982 63.100 -0.263 0.000 0.772 176 P CB 0.231 31.691 31.700 -0.400 0.000 0.855 177 I N 3.236 123.846 120.570 0.066 0.000 2.741 177 I HA -0.044 4.124 4.170 -0.003 0.000 0.288 177 I C 0.791 176.987 176.117 0.130 0.000 1.192 177 I CA 0.761 62.091 61.300 0.050 0.000 1.426 177 I CB -0.613 37.361 38.000 -0.043 0.000 1.367 177 I HN 0.388 nan 8.210 nan 0.000 0.563 178 F N 3.570 123.587 119.950 0.112 0.000 2.782 178 F HA 0.480 5.005 4.527 -0.003 0.000 0.366 178 F C 0.410 176.243 175.800 0.054 0.000 1.171 178 F CA -1.395 56.688 58.000 0.139 0.000 1.064 178 F CB 0.164 39.338 39.000 0.290 0.000 1.449 178 F HN 0.364 nan 8.300 nan 0.000 0.520 179 D N 0.281 120.910 120.400 0.381 0.000 2.779 179 D HA -0.213 4.426 4.640 -0.003 0.000 0.223 179 D C 0.447 176.729 176.300 -0.030 0.000 1.227 179 D CA 0.953 55.055 54.000 0.169 0.000 0.653 179 D CB -0.906 40.041 40.800 0.245 0.000 0.973 179 D HN 0.870 nan 8.370 nan 0.000 0.402 180 c N -0.708 117.875 118.600 -0.029 0.000 2.525 180 c HA 0.682 5.251 4.570 -0.003 0.000 0.313 180 c C 2.250 176.308 174.090 -0.055 0.000 1.311 180 c CA -0.255 56.023 56.329 -0.085 0.000 1.725 180 c CB -0.456 41.995 42.510 -0.097 0.000 1.926 180 c HN 0.525 nan 8.230 nan 0.000 0.595 181 G N 0.639 109.425 108.800 -0.024 0.000 2.744 181 G HA2 0.024 3.982 3.960 -0.003 0.000 0.211 181 G HA3 0.024 3.982 3.960 -0.003 0.000 0.211 181 G C 1.488 176.374 174.900 -0.023 0.000 1.143 181 G CA 0.437 45.541 45.100 0.008 0.000 0.788 181 G HN 0.543 nan 8.290 nan 0.000 0.534 182 S N -0.454 115.160 115.700 -0.144 0.000 2.605 182 S HA 0.174 4.643 4.470 -0.003 0.000 0.217 182 S C 0.862 175.240 174.600 -0.371 0.000 0.958 182 S CA -0.553 57.432 58.200 -0.358 0.000 0.919 182 S CB -0.181 62.606 63.200 -0.687 0.000 0.780 182 S HN 0.399 nan 8.310 nan 0.000 0.507 183 C N 0.564 119.767 119.300 -0.162 0.000 2.345 183 C HA 0.475 4.933 4.460 -0.003 0.000 0.369 183 C C 1.012 176.001 174.990 -0.000 0.000 1.273 183 C CA -0.930 58.017 59.018 -0.120 0.000 2.310 183 C CB -0.200 27.467 27.740 -0.122 0.000 2.219 183 C HN 0.624 nan 8.230 nan 0.000 0.587 184 L N 0.385 121.570 121.223 -0.063 0.000 3.597 184 L HA -0.212 4.126 4.340 -0.003 0.000 0.440 184 L C -0.723 176.372 176.870 0.375 0.000 1.277 184 L CA 0.053 54.955 54.840 0.102 0.000 0.852 184 L CB -2.289 39.876 42.059 0.177 0.000 1.708 184 L HN 0.943 nan 8.230 nan 0.000 0.885 185 Y N -3.590 116.904 120.300 0.323 0.000 2.945 185 Y HA -0.201 4.348 4.550 -0.003 0.000 0.161 185 Y C -1.353 174.754 175.900 0.345 0.000 1.672 185 Y CA 0.113 58.439 58.100 0.377 0.000 0.920 185 Y CB -1.202 37.561 38.460 0.505 0.000 1.489 185 Y HN 0.246 nan 8.280 nan 0.000 0.354 186 P HA -0.067 nan 4.420 nan 0.000 0.230 186 P C 0.871 178.323 177.300 0.254 0.000 1.168 186 P CA 1.027 64.324 63.100 0.327 0.000 0.793 186 P CB 0.391 32.266 31.700 0.292 0.000 0.851 187 Q N -0.057 119.880 119.800 0.229 0.000 2.378 187 Q HA 0.164 4.502 4.340 -0.003 0.000 0.205 187 Q C 0.962 177.031 176.000 0.115 0.000 0.954 187 Q CA 0.340 56.228 55.803 0.142 0.000 0.901 187 Q CB -0.962 27.831 28.738 0.092 0.000 0.981 187 Q HN 0.098 nan 8.270 nan 0.000 0.483 188 A N 2.066 124.964 122.820 0.131 0.000 2.409 188 A HA 0.402 4.721 4.320 -0.003 0.000 0.262 188 A C -0.238 177.358 177.584 0.021 0.000 1.113 188 A CA -0.443 51.583 52.037 -0.018 0.000 0.790 188 A CB 0.094 18.943 19.000 -0.252 0.000 1.046 188 A HN 0.296 nan 8.150 nan 0.000 0.496 189 D N 0.732 121.116 120.400 -0.027 0.000 2.689 189 D HA 0.303 4.941 4.640 -0.003 0.000 0.255 189 D C 0.015 176.303 176.300 -0.020 0.000 1.113 189 D CA -0.523 53.503 54.000 0.044 0.000 1.115 189 D CB 0.098 40.917 40.800 0.033 0.000 1.334 189 D HN 0.213 nan 8.370 nan 0.000 0.621 190 D N -0.809 119.608 120.400 0.029 0.000 2.144 190 D HA -0.096 4.543 4.640 -0.003 0.000 0.199 190 D C 1.996 178.271 176.300 -0.041 0.000 0.984 190 D CA 0.796 54.797 54.000 0.003 0.000 0.834 190 D CB -0.085 40.732 40.800 0.029 0.000 0.955 190 D HN 0.188 nan 8.370 nan 0.000 0.465 191 V N 0.219 120.116 119.914 -0.028 0.000 2.343 191 V HA -0.203 3.916 4.120 -0.003 0.000 0.247 191 V C 2.540 178.602 176.094 -0.054 0.000 1.051 191 V CA 1.012 63.294 62.300 -0.030 0.000 1.036 191 V CB -0.232 31.583 31.823 -0.014 0.000 0.654 191 V HN 0.075 nan 8.190 nan 0.000 0.451 192 V N -1.283 118.581 119.914 -0.084 0.000 2.343 192 V HA -0.285 3.833 4.120 -0.003 0.000 0.247 192 V C 2.493 178.460 176.094 -0.211 0.000 1.051 192 V CA 2.128 64.356 62.300 -0.120 0.000 1.036 192 V CB -0.799 30.950 31.823 -0.123 0.000 0.654 192 V HN 0.640 nan 8.190 nan 0.000 0.451 193 C N -0.696 118.394 119.300 -0.350 0.000 2.429 193 C HA -0.173 4.285 4.460 -0.003 0.000 0.277 193 C C 2.878 177.808 174.990 -0.100 0.000 1.262 193 C CA 1.290 60.044 59.018 -0.440 0.000 1.733 193 C CB -0.820 26.649 27.740 -0.452 0.000 2.010 193 C HN 0.576 nan 8.230 nan 0.000 0.483 194 Q N 1.526 121.282 119.800 -0.073 0.000 2.084 194 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 194 Q C 2.208 178.206 176.000 -0.004 0.000 0.978 194 Q CA 1.888 57.679 55.803 -0.020 0.000 0.844 194 Q CB -0.390 28.338 28.738 -0.017 0.000 0.898 194 Q HN 0.721 nan 8.270 nan 0.000 0.426 195 K N -1.069 119.324 120.400 -0.013 0.000 2.097 195 K HA -0.102 4.217 4.320 -0.003 0.000 0.206 195 K C 1.712 178.324 176.600 0.020 0.000 1.049 195 K CA 1.483 57.772 56.287 0.004 0.000 0.933 195 K CB -0.054 32.448 32.500 0.002 0.000 0.717 195 K HN 0.132 nan 8.250 nan 0.000 0.442 196 V N 1.630 121.564 119.914 0.034 0.000 2.379 196 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 196 V C 2.289 178.413 176.094 0.049 0.000 1.044 196 V CA 1.304 63.642 62.300 0.062 0.000 1.036 196 V CB -0.299 31.614 31.823 0.149 0.000 0.664 196 V HN 0.344 nan 8.190 nan 0.000 0.453 197 L N -0.239 121.023 121.223 0.066 0.000 2.261 197 L HA -0.152 4.186 4.340 -0.003 0.000 0.216 197 L C 2.299 179.178 176.870 0.016 0.000 1.114 197 L CA 1.320 56.185 54.840 0.042 0.000 0.777 197 L CB -0.319 41.771 42.059 0.053 0.000 0.910 197 L HN 0.390 nan 8.230 nan 0.000 0.440 198 S N -1.553 114.156 115.700 0.014 0.000 2.431 198 S HA -0.006 4.463 4.470 -0.003 0.000 0.210 198 S C 0.908 175.512 174.600 0.006 0.000 1.013 198 S CA -0.313 57.891 58.200 0.007 0.000 0.920 198 S CB -0.138 63.066 63.200 0.007 0.000 0.882 198 S HN 0.329 nan 8.310 nan 0.000 0.567 199 N N 2.079 120.785 118.700 0.009 0.000 2.429 199 N HA 0.022 4.760 4.740 -0.003 0.000 0.271 199 N C 0.683 176.197 175.510 0.006 0.000 1.272 199 N CA 0.002 53.057 53.050 0.009 0.000 0.921 199 N CB 0.567 39.064 38.487 0.016 0.000 1.128 199 N HN 0.172 nan 8.380 nan 0.000 0.481 200 I N 4.373 124.943 120.570 -0.000 0.000 2.179 200 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 200 I C 1.293 177.408 176.117 -0.004 0.000 1.088 200 I CA 1.587 62.884 61.300 -0.006 0.000 1.357 200 I CB -0.088 37.905 38.000 -0.011 0.000 1.051 200 I HN 0.502 nan 8.210 nan 0.000 0.409 201 D N 0.157 120.556 120.400 -0.001 0.000 2.190 201 D HA -0.226 4.412 4.640 -0.003 0.000 0.200 201 D C 2.108 178.419 176.300 0.020 0.000 0.992 201 D CA 1.188 55.190 54.000 0.003 0.000 0.854 201 D CB -0.116 40.688 40.800 0.007 0.000 0.936 201 D HN 0.371 nan 8.370 nan 0.000 0.462 202 E N -0.071 120.145 120.200 0.026 0.000 2.072 202 E HA -0.044 4.304 4.350 -0.003 0.000 0.191 202 E C 1.948 178.558 176.600 0.016 0.000 0.985 202 E CA 0.232 56.659 56.400 0.045 0.000 0.801 202 E CB -0.194 29.536 29.700 0.050 0.000 0.750 202 E HN 0.268 nan 8.360 nan 0.000 0.452 203 L N 0.457 121.676 121.223 -0.006 0.000 2.083 203 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 203 L C 1.818 178.667 176.870 -0.035 0.000 1.083 203 L CA 1.284 56.098 54.840 -0.043 0.000 0.752 203 L CB -0.266 41.767 42.059 -0.043 0.000 0.899 203 L HN 0.128 nan 8.230 nan 0.000 0.433 204 N N 0.502 119.203 118.700 0.003 0.000 2.036 204 N HA -0.209 4.529 4.740 -0.003 0.000 0.195 204 N C 1.738 177.295 175.510 0.078 0.000 1.037 204 N CA 1.825 54.910 53.050 0.058 0.000 0.855 204 N CB -0.407 38.079 38.487 -0.002 0.000 1.033 204 N HN 0.537 nan 8.380 nan 0.000 0.423 205 A N 0.496 123.315 122.820 -0.003 0.000 2.119 205 A HA 0.013 4.331 4.320 -0.003 0.000 0.217 205 A C 1.851 179.141 177.584 -0.489 0.000 1.153 205 A CA 0.619 52.621 52.037 -0.059 0.000 0.692 205 A CB -0.173 18.888 19.000 0.103 0.000 0.799 205 A HN 0.235 nan 8.150 nan 0.000 0.458 206 R N -0.527 119.674 120.500 -0.498 0.000 2.325 206 R HA 0.234 4.572 4.340 -0.003 0.000 0.214 206 R C 0.577 176.761 176.300 -0.194 0.000 0.961 206 R CA 0.103 55.850 56.100 -0.589 0.000 1.086 206 R CB 0.041 30.195 30.300 -0.244 0.000 1.037 206 R HN 0.449 nan 8.270 nan 0.000 0.493 207 I N -2.038 118.434 120.570 -0.162 0.000 3.674 207 I HA -0.029 4.139 4.170 -0.003 0.000 0.248 207 I C 1.126 177.121 176.117 -0.203 0.000 1.134 207 I CA 0.601 61.803 61.300 -0.164 0.000 1.519 207 I CB -0.705 37.179 38.000 -0.193 0.000 1.598 207 I HN 0.049 nan 8.210 nan 0.000 0.442 208 Y N 1.671 121.917 120.300 -0.089 0.000 2.516 208 Y HA 0.022 4.570 4.550 -0.003 0.000 0.291 208 Y C 1.964 177.887 175.900 0.038 0.000 1.131 208 Y CA 1.068 59.126 58.100 -0.071 0.000 1.281 208 Y CB -0.241 38.117 38.460 -0.169 0.000 1.013 208 Y HN 0.325 nan 8.280 nan 0.000 0.554 209 N N -1.283 117.508 118.700 0.151 0.000 2.503 209 N HA 0.156 4.894 4.740 -0.003 0.000 0.210 209 N C -0.888 174.830 175.510 0.347 0.000 1.077 209 N CA 0.163 53.357 53.050 0.240 0.000 0.855 209 N CB 0.743 39.413 38.487 0.305 0.000 1.323 209 N HN 0.150 nan 8.380 nan 0.000 0.452 210 F N -1.879 118.161 119.950 0.149 0.000 2.708 210 F HA 0.568 5.093 4.527 -0.003 0.000 0.309 210 F C -3.441 172.459 175.800 0.167 0.000 1.120 210 F CA -2.425 55.658 58.000 0.138 0.000 0.978 210 F CB 0.658 39.709 39.000 0.086 0.000 1.283 210 F HN -0.252 nan 8.300 nan 0.000 0.439 211 P HA 0.289 nan 4.420 nan 0.000 0.272 211 P C -1.336 176.190 177.300 0.378 0.000 1.230 211 P CA -0.125 63.207 63.100 0.387 0.000 0.788 211 P CB 0.802 32.720 31.700 0.364 0.000 0.949 212 Q N -0.211 119.756 119.800 0.279 0.000 2.297 212 Q HA 0.463 4.801 4.340 -0.003 0.000 0.268 212 Q C -0.116 175.845 176.000 -0.064 0.000 1.045 212 Q CA -0.856 54.995 55.803 0.079 0.000 0.861 212 Q CB 1.568 30.353 28.738 0.080 0.000 1.344 212 Q HN 0.324 nan 8.270 nan 0.000 0.452 213 S N 0.556 115.972 115.700 -0.474 0.000 2.576 213 S HA 0.044 4.513 4.470 -0.003 0.000 0.276 213 S C 0.982 175.530 174.600 -0.087 0.000 1.339 213 S CA -0.336 57.633 58.200 -0.384 0.000 1.039 213 S CB 0.348 63.203 63.200 -0.574 0.000 0.902 213 S HN 0.586 nan 8.310 nan 0.000 0.516 214 I N 4.575 125.150 120.570 0.008 0.000 2.700 214 I HA 0.056 4.224 4.170 -0.003 0.000 0.261 214 I C 0.539 176.694 176.117 0.063 0.000 1.219 214 I CA 0.940 62.284 61.300 0.073 0.000 1.463 214 I CB -0.437 37.638 38.000 0.125 0.000 1.092 214 I HN 0.547 nan 8.210 nan 0.000 0.452 215 L N 0.630 121.873 121.223 0.033 0.000 2.464 215 L HA 0.174 4.513 4.340 -0.003 0.000 0.264 215 L C 0.249 177.134 176.870 0.026 0.000 1.199 215 L CA 0.174 55.046 54.840 0.053 0.000 0.818 215 L CB 0.301 42.393 42.059 0.054 0.000 1.102 215 L HN -0.023 nan 8.230 nan 0.000 0.473 216 K N 0.021 120.447 120.400 0.043 0.000 2.435 216 K HA 0.344 4.663 4.320 -0.003 0.000 0.251 216 K C -1.247 175.385 176.600 0.053 0.000 0.954 216 K CA -0.891 55.422 56.287 0.042 0.000 0.820 216 K CB 1.752 34.282 32.500 0.049 0.000 1.292 216 K HN 0.586 nan 8.250 nan 0.000 0.436 217 D N -0.605 119.833 120.400 0.064 0.000 2.433 217 D HA 0.072 4.710 4.640 -0.003 0.000 0.255 217 D C 0.099 176.438 176.300 0.065 0.000 1.226 217 D CA -0.218 53.832 54.000 0.082 0.000 1.015 217 D CB 0.598 41.461 40.800 0.105 0.000 1.091 217 D HN 0.350 nan 8.370 nan 0.000 0.527 218 D N -0.788 119.651 120.400 0.065 0.000 2.144 218 D HA -0.092 4.546 4.640 -0.003 0.000 0.199 218 D C 0.017 176.341 176.300 0.040 0.000 0.984 218 D CA 0.895 54.924 54.000 0.048 0.000 0.834 218 D CB -0.508 40.319 40.800 0.046 0.000 0.955 218 D HN 0.464 nan 8.370 nan 0.000 0.465 219 N N 0.826 119.553 118.700 0.045 0.000 2.444 219 N HA -0.017 4.721 4.740 -0.003 0.000 0.255 219 N C 0.534 176.069 175.510 0.042 0.000 1.255 219 N CA -0.154 52.920 53.050 0.040 0.000 0.933 219 N CB 0.712 39.226 38.487 0.044 0.000 1.143 219 N HN -0.183 nan 8.380 nan 0.000 0.453 220 D N 0.338 120.759 120.400 0.036 0.000 2.348 220 D HA -0.057 4.582 4.640 -0.003 0.000 0.216 220 D C -0.346 175.979 176.300 0.041 0.000 0.970 220 D CA 0.636 54.657 54.000 0.036 0.000 0.889 220 D CB 0.135 40.953 40.800 0.029 0.000 0.912 220 D HN 0.463 nan 8.370 nan 0.000 0.524 221 K N 0.781 121.209 120.400 0.046 0.000 2.414 221 K HA 0.090 4.409 4.320 -0.003 0.000 0.272 221 K C 0.496 177.126 176.600 0.050 0.000 0.993 221 K CA 0.030 56.347 56.287 0.049 0.000 0.964 221 K CB 0.944 33.478 32.500 0.057 0.000 0.925 221 K HN -0.148 nan 8.250 nan 0.000 0.487 222 K N 1.491 121.918 120.400 0.045 0.000 2.276 222 K HA 0.101 4.419 4.320 -0.003 0.000 0.259 222 K C 0.002 176.619 176.600 0.028 0.000 1.001 222 K CA -0.147 56.159 56.287 0.031 0.000 0.927 222 K CB 0.386 32.905 32.500 0.032 0.000 0.969 222 K HN 0.412 nan 8.250 nan 0.000 0.490 223 I N 2.410 122.969 120.570 -0.018 0.000 2.342 223 I HA -0.012 4.156 4.170 -0.003 0.000 0.291 223 I C 0.513 176.606 176.117 -0.040 0.000 1.010 223 I CA -0.271 61.020 61.300 -0.016 0.000 1.308 223 I CB 0.804 38.733 38.000 -0.118 0.000 1.400 223 I HN 0.499 nan 8.210 nan 0.000 0.488 224 N N 5.671 124.425 118.700 0.091 0.000 2.442 224 N HA -0.013 4.726 4.740 -0.003 0.000 0.265 224 N C 0.704 176.336 175.510 0.204 0.000 1.138 224 N CA 0.205 53.340 53.050 0.141 0.000 0.956 224 N CB 0.635 39.255 38.487 0.221 0.000 1.067 224 N HN 0.425 nan 8.380 nan 0.000 0.474 225 Y N 3.902 124.314 120.300 0.187 0.000 2.040 225 Y HA -0.324 4.224 4.550 -0.003 0.000 0.275 225 Y C 2.048 178.093 175.900 0.242 0.000 1.171 225 Y CA 2.054 60.261 58.100 0.177 0.000 1.123 225 Y CB -0.948 37.536 38.460 0.041 0.000 0.963 225 Y HN 0.704 nan 8.280 nan 0.000 0.493 226 Y N 1.129 121.578 120.300 0.248 0.000 2.049 226 Y HA -0.307 4.241 4.550 -0.003 0.000 0.277 226 Y C 2.310 178.322 175.900 0.187 0.000 1.143 226 Y CA 2.060 60.245 58.100 0.141 0.000 1.115 226 Y CB -0.746 37.718 38.460 0.006 0.000 0.975 226 Y HN 0.130 nan 8.280 nan 0.000 0.487 227 D N 0.022 120.600 120.400 0.297 0.000 2.127 227 D HA -0.291 4.348 4.640 -0.003 0.000 0.190 227 D C 2.083 178.424 176.300 0.068 0.000 1.000 227 D CA 2.098 56.192 54.000 0.157 0.000 0.839 227 D CB -1.093 39.867 40.800 0.266 0.000 0.955 227 D HN 0.468 nan 8.370 nan 0.000 0.446 228 F N 0.901 120.888 119.950 0.061 0.000 2.095 228 F HA -0.183 4.342 4.527 -0.002 0.000 0.298 228 F C 2.195 178.004 175.800 0.015 0.000 1.104 228 F CA 0.864 58.899 58.000 0.058 0.000 1.232 228 F CB -0.257 38.825 39.000 0.137 0.000 0.987 228 F HN -0.103 nan 8.300 nan 0.000 0.475 229 L N 0.403 121.803 121.223 0.294 0.000 2.353 229 L HA -0.118 4.220 4.340 -0.003 0.000 0.220 229 L C 1.996 178.803 176.870 -0.104 0.000 1.133 229 L CA 2.220 57.163 54.840 0.173 0.000 0.798 229 L CB -0.948 41.268 42.059 0.261 0.000 0.922 229 L HN 0.477 nan 8.230 nan 0.000 0.445 230 T N -6.278 108.136 114.554 -0.233 0.000 3.084 230 T HA 0.187 4.535 4.350 -0.003 0.000 0.270 230 T C 1.207 175.771 174.700 -0.228 0.000 1.008 230 T CA -0.077 61.862 62.100 -0.269 0.000 0.900 230 T CB 0.294 68.894 68.868 -0.446 0.000 1.084 230 T HN 0.356 nan 8.240 nan 0.000 0.538 231 Q N 0.495 120.147 119.800 -0.247 0.000 2.179 231 Q HA 0.256 4.595 4.340 -0.003 0.000 0.244 231 Q C 0.591 176.423 176.000 -0.279 0.000 0.808 231 Q CA -0.058 55.618 55.803 -0.210 0.000 0.955 231 Q CB 1.132 29.780 28.738 -0.150 0.000 1.141 231 Q HN 0.383 nan 8.270 nan 0.000 0.485 232 T N 1.015 115.303 114.554 -0.442 0.000 2.930 232 T HA 0.090 4.438 4.350 -0.003 0.000 0.306 232 T C 0.513 175.009 174.700 -0.340 0.000 1.045 232 T CA 0.027 61.806 62.100 -0.535 0.000 1.134 232 T CB 0.327 68.622 68.868 -0.956 0.000 0.961 232 T HN 0.153 nan 8.240 nan 0.000 0.545 233 N N 3.638 122.177 118.700 -0.268 0.000 2.275 233 N HA 0.048 4.786 4.740 -0.003 0.000 0.236 233 N C -0.279 175.118 175.510 -0.189 0.000 1.154 233 N CA -0.272 52.661 53.050 -0.195 0.000 0.866 233 N CB 0.101 38.506 38.487 -0.136 0.000 1.093 233 N HN 0.498 nan 8.380 nan 0.000 0.515 234 N N 2.115 120.666 118.700 -0.249 0.000 2.399 234 N HA 0.016 4.754 4.740 -0.003 0.000 0.259 234 N C 1.039 176.373 175.510 -0.293 0.000 1.160 234 N CA 0.137 53.044 53.050 -0.238 0.000 0.946 234 N CB 0.931 39.260 38.487 -0.264 0.000 1.156 234 N HN 0.012 nan 8.380 nan 0.000 0.489 235 K N 2.859 123.133 120.400 -0.209 0.000 2.147 235 K HA -0.131 4.187 4.320 -0.003 0.000 0.205 235 K C 0.302 176.746 176.600 -0.261 0.000 1.049 235 K CA 1.102 57.272 56.287 -0.195 0.000 0.936 235 K CB 0.288 32.715 32.500 -0.123 0.000 0.722 235 K HN 0.585 nan 8.250 nan 0.000 0.446 236 D N 0.348 120.555 120.400 -0.321 0.000 2.144 236 D HA -0.162 4.476 4.640 -0.003 0.000 0.200 236 D C 1.987 177.788 176.300 -0.832 0.000 0.978 236 D CA 0.773 54.522 54.000 -0.418 0.000 0.833 236 D CB -0.354 40.299 40.800 -0.245 0.000 0.961 236 D HN 0.247 nan 8.370 nan 0.000 0.470 237 C N 0.594 119.116 119.300 -1.298 0.000 2.436 237 C HA -0.105 4.353 4.460 -0.003 0.000 0.277 237 C C 2.922 177.623 174.990 -0.481 0.000 1.241 237 C CA 0.432 58.678 59.018 -1.287 0.000 1.721 237 C CB -1.218 25.741 27.740 -1.302 0.000 2.043 237 C HN 0.254 nan 8.230 nan 0.000 0.472 238 L N 0.913 121.914 121.223 -0.369 0.000 2.012 238 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 238 L C 2.464 179.255 176.870 -0.132 0.000 1.073 238 L CA 2.157 56.877 54.840 -0.201 0.000 0.748 238 L CB -0.931 41.011 42.059 -0.195 0.000 0.891 238 L HN 0.310 nan 8.230 nan 0.000 0.431 239 D N 0.014 120.324 120.400 -0.151 0.000 2.158 239 D HA -0.207 4.431 4.640 -0.003 0.000 0.197 239 D C 2.203 178.480 176.300 -0.039 0.000 0.995 239 D CA 1.587 55.537 54.000 -0.082 0.000 0.846 239 D CB -0.069 40.682 40.800 -0.081 0.000 0.941 239 D HN 0.373 nan 8.370 nan 0.000 0.456 240 A N 0.636 123.421 122.820 -0.058 0.000 1.858 240 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 240 A C 2.375 179.986 177.584 0.045 0.000 1.190 240 A CA 0.906 52.953 52.037 0.017 0.000 0.617 240 A CB -0.898 18.141 19.000 0.066 0.000 0.827 240 A HN 0.257 nan 8.150 nan 0.000 0.443 241 L N -0.335 120.914 121.223 0.043 0.000 1.956 241 L HA -0.246 4.092 4.340 -0.003 0.000 0.216 241 L C 2.647 179.616 176.870 0.166 0.000 1.073 241 L CA 1.882 56.789 54.840 0.112 0.000 0.762 241 L CB -0.441 41.680 42.059 0.104 0.000 0.889 241 L HN 0.460 nan 8.230 nan 0.000 0.433 242 L N -0.759 120.548 121.223 0.141 0.000 2.051 242 L HA -0.313 4.025 4.340 -0.003 0.000 0.214 242 L C 2.763 179.709 176.870 0.126 0.000 1.076 242 L CA 1.678 56.619 54.840 0.168 0.000 0.758 242 L CB -0.704 41.390 42.059 0.059 0.000 0.890 242 L HN 0.353 nan 8.230 nan 0.000 0.433 243 R N 0.246 120.791 120.500 0.075 0.000 2.073 243 R HA -0.166 4.172 4.340 -0.003 0.000 0.234 243 R C 2.227 178.556 176.300 0.048 0.000 1.134 243 R CA 1.493 57.624 56.100 0.053 0.000 0.952 243 R CB 0.036 30.358 30.300 0.038 0.000 0.850 243 R HN 0.227 nan 8.270 nan 0.000 0.433 244 I N -0.190 120.410 120.570 0.050 0.000 2.494 244 I HA -0.160 4.009 4.170 -0.003 0.000 0.250 244 I C 2.014 178.126 176.117 -0.009 0.000 1.112 244 I CA 0.723 62.029 61.300 0.010 0.000 1.438 244 I CB -1.287 36.710 38.000 -0.005 0.000 1.111 244 I HN 0.204 nan 8.210 nan 0.000 0.431 245 Y N 4.151 124.377 120.300 -0.122 0.000 2.030 245 Y HA -0.236 4.312 4.550 -0.003 0.000 0.272 245 Y C -0.524 175.246 175.900 -0.217 0.000 1.185 245 Y CA 2.588 60.535 58.100 -0.255 0.000 1.120 245 Y CB -1.827 36.260 38.460 -0.623 0.000 0.955 245 Y HN 0.118 nan 8.280 nan 0.000 0.495 246 P HA -0.178 nan 4.420 nan 0.000 0.227 246 P C 0.424 177.669 177.300 -0.092 0.000 1.145 246 P CA 1.769 64.872 63.100 0.003 0.000 0.769 246 P CB -0.190 31.548 31.700 0.063 0.000 0.769 247 R N -0.945 119.478 120.500 -0.129 0.000 2.254 247 R HA 0.232 4.570 4.340 -0.003 0.000 0.193 247 R C 1.173 177.372 176.300 -0.169 0.000 0.929 247 R CA -0.279 55.751 56.100 -0.117 0.000 1.038 247 R CB -0.120 30.130 30.300 -0.084 0.000 1.009 247 R HN 0.199 nan 8.270 nan 0.000 0.512 248 I N 3.121 123.533 120.570 -0.262 0.000 2.872 248 I HA -0.132 4.037 4.170 -0.003 0.000 0.287 248 I C 0.084 176.048 176.117 -0.255 0.000 1.197 248 I CA 0.878 62.000 61.300 -0.298 0.000 1.390 248 I CB 0.025 37.747 38.000 -0.464 0.000 1.400 248 I HN -0.003 nan 8.210 nan 0.000 0.544 249 D N 8.267 128.555 120.400 -0.186 0.000 2.462 249 D HA 0.146 4.784 4.640 -0.003 0.000 0.249 249 D C 0.892 177.103 176.300 -0.148 0.000 1.117 249 D CA -0.506 53.410 54.000 -0.141 0.000 0.900 249 D CB 1.032 41.774 40.800 -0.096 0.000 1.039 249 D HN 0.422 nan 8.370 nan 0.000 0.516 250 M N 2.079 121.583 119.600 -0.160 0.000 2.279 250 M HA -0.134 4.344 4.480 -0.003 0.000 0.264 250 M C 1.303 177.526 176.300 -0.129 0.000 1.062 250 M CA 1.027 56.209 55.300 -0.196 0.000 1.099 250 M CB -0.830 31.683 32.600 -0.145 0.000 1.394 250 M HN 0.270 nan 8.290 nan 0.000 0.426 251 N N 0.495 119.170 118.700 -0.043 0.000 2.106 251 N HA -0.128 4.610 4.740 -0.003 0.000 0.188 251 N C 1.624 177.139 175.510 0.009 0.000 1.029 251 N CA 1.134 54.194 53.050 0.016 0.000 0.848 251 N CB -0.269 38.224 38.487 0.009 0.000 1.007 251 N HN 0.366 nan 8.380 nan 0.000 0.423 252 K N 0.628 121.012 120.400 -0.026 0.000 2.097 252 K HA 0.004 4.322 4.320 -0.003 0.000 0.206 252 K C 1.823 178.411 176.600 -0.021 0.000 1.049 252 K CA 0.900 57.177 56.287 -0.017 0.000 0.933 252 K CB -0.113 32.369 32.500 -0.031 0.000 0.717 252 K HN 0.110 nan 8.250 nan 0.000 0.442 253 I N 0.154 120.674 120.570 -0.083 0.000 2.179 253 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 253 I C 1.969 178.065 176.117 -0.034 0.000 1.088 253 I CA 1.609 62.840 61.300 -0.115 0.000 1.357 253 I CB -0.325 37.536 38.000 -0.231 0.000 1.051 253 I HN 0.335 nan 8.210 nan 0.000 0.409 254 H N -0.698 118.413 119.070 0.069 0.000 2.421 254 H HA -0.169 4.386 4.556 -0.003 0.000 0.298 254 H C 2.536 177.968 175.328 0.173 0.000 1.087 254 H CA 1.355 57.511 56.048 0.179 0.000 1.330 254 H CB 0.036 29.823 29.762 0.042 0.000 1.388 254 H HN 0.267 nan 8.280 nan 0.000 0.526 255 S N 0.647 116.457 115.700 0.184 0.000 2.359 255 S HA -0.204 4.264 4.470 -0.003 0.000 0.223 255 S C 2.121 176.778 174.600 0.095 0.000 1.039 255 S CA 1.615 59.883 58.200 0.112 0.000 1.042 255 S CB -0.398 62.838 63.200 0.061 0.000 0.915 255 S HN 0.384 nan 8.310 nan 0.000 0.439 256 I N 1.392 122.001 120.570 0.065 0.000 2.208 256 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 256 I C 2.275 178.419 176.117 0.046 0.000 1.097 256 I CA 1.472 62.787 61.300 0.026 0.000 1.363 256 I CB -0.419 37.575 38.000 -0.010 0.000 1.051 256 I HN 0.395 nan 8.210 nan 0.000 0.413 257 I N 0.395 121.005 120.570 0.067 0.000 2.202 257 I HA -0.271 3.897 4.170 -0.003 0.000 0.242 257 I C 2.013 178.138 176.117 0.013 0.000 1.091 257 I CA 1.383 62.682 61.300 -0.001 0.000 1.368 257 I CB -0.717 37.188 38.000 -0.158 0.000 1.058 257 I HN 0.252 nan 8.210 nan 0.000 0.410 258 D N 0.973 121.453 120.400 0.133 0.000 2.178 258 D HA -0.138 4.500 4.640 -0.003 0.000 0.201 258 D C 1.531 177.856 176.300 0.041 0.000 0.980 258 D CA 1.106 55.172 54.000 0.110 0.000 0.842 258 D CB -0.359 40.525 40.800 0.140 0.000 0.948 258 D HN 0.267 nan 8.370 nan 0.000 0.472 259 N N 0.269 118.995 118.700 0.043 0.000 2.383 259 N HA -0.009 4.729 4.740 -0.003 0.000 0.192 259 N C -0.453 175.062 175.510 0.008 0.000 1.141 259 N CA 0.175 53.236 53.050 0.018 0.000 0.851 259 N CB 0.299 38.803 38.487 0.029 0.000 0.976 259 N HN 0.057 nan 8.380 nan 0.000 0.465 260 T N 1.223 115.789 114.554 0.020 0.000 2.870 260 T HA 0.113 4.461 4.350 -0.003 0.000 0.300 260 T C -1.420 173.206 174.700 -0.124 0.000 0.989 260 T CA -1.023 61.085 62.100 0.013 0.000 1.139 260 T CB 1.563 70.451 68.868 0.032 0.000 0.920 260 T HN 0.041 nan 8.240 nan 0.000 0.537 261 P HA 0.025 nan 4.420 nan 0.000 0.216 261 P C 0.602 177.583 177.300 -0.532 0.000 1.153 261 P CA 1.085 63.921 63.100 -0.439 0.000 0.848 261 P CB 0.083 31.450 31.700 -0.555 0.000 0.787 262 F N -3.340 116.655 119.950 0.076 0.000 2.682 262 F HA 0.336 4.861 4.527 -0.003 0.000 0.308 262 F C 1.195 177.013 175.800 0.030 0.000 1.093 262 F CA -0.505 57.560 58.000 0.109 0.000 1.244 262 F CB -0.371 38.739 39.000 0.183 0.000 1.052 262 F HN -0.178 nan 8.300 nan 0.000 0.573 263 M N 1.399 120.935 119.600 -0.106 0.000 2.249 263 M HA 0.066 4.544 4.480 -0.003 0.000 0.340 263 M C 0.890 177.079 176.300 -0.185 0.000 1.166 263 M CA 0.118 55.139 55.300 -0.465 0.000 1.115 263 M CB 0.620 32.879 32.600 -0.569 0.000 1.606 263 M HN 0.193 nan 8.290 nan 0.000 0.448 264 S N 3.244 118.850 115.700 -0.157 0.000 2.603 264 S HA 0.129 4.598 4.470 -0.003 0.000 0.268 264 S C 0.783 175.377 174.600 -0.011 0.000 1.317 264 S CA -0.523 57.656 58.200 -0.034 0.000 1.012 264 S CB 0.849 64.055 63.200 0.011 0.000 0.926 264 S HN 0.804 nan 8.310 nan 0.000 0.539 265 E N 1.487 121.693 120.200 0.010 0.000 2.072 265 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 265 E C 1.822 178.446 176.600 0.039 0.000 0.982 265 E CA 0.799 57.210 56.400 0.020 0.000 0.803 265 E CB -0.645 29.067 29.700 0.019 0.000 0.755 265 E HN 0.765 nan 8.360 nan 0.000 0.453 266 I N 0.965 121.561 120.570 0.043 0.000 2.264 266 I HA -0.294 3.874 4.170 -0.003 0.000 0.248 266 I C 2.224 178.374 176.117 0.056 0.000 1.111 266 I CA 1.781 63.106 61.300 0.043 0.000 1.382 266 I CB -0.399 37.617 38.000 0.028 0.000 1.060 266 I HN 0.073 nan 8.210 nan 0.000 0.418 267 H N 0.493 119.552 119.070 -0.018 0.000 2.333 267 H HA -0.062 4.493 4.556 -0.003 0.000 0.302 267 H C 2.275 177.605 175.328 0.003 0.000 1.075 267 H CA 1.887 57.928 56.048 -0.011 0.000 1.348 267 H CB 0.027 29.733 29.762 -0.093 0.000 1.393 267 H HN 0.218 nan 8.280 nan 0.000 0.509 268 K N -0.029 120.408 120.400 0.062 0.000 2.077 268 K HA -0.271 4.047 4.320 -0.003 0.000 0.213 268 K C 2.104 178.595 176.600 -0.182 0.000 1.051 268 K CA 2.240 58.474 56.287 -0.090 0.000 0.929 268 K CB -0.100 32.357 32.500 -0.072 0.000 0.715 268 K HN 0.661 nan 8.250 nan 0.000 0.451 269 E N -0.091 120.110 120.200 0.002 0.000 2.230 269 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 269 E C 1.922 178.553 176.600 0.052 0.000 0.987 269 E CA 0.481 56.940 56.400 0.098 0.000 0.841 269 E CB -0.499 29.276 29.700 0.126 0.000 0.783 269 E HN 0.289 nan 8.360 nan 0.000 0.481 270 F N 2.129 122.000 119.950 -0.131 0.000 2.120 270 F HA -0.185 4.341 4.527 -0.003 0.000 0.300 270 F C 1.683 177.386 175.800 -0.160 0.000 1.095 270 F CA 1.589 59.475 58.000 -0.189 0.000 1.249 270 F CB -0.063 38.736 39.000 -0.335 0.000 0.995 270 F HN -0.015 nan 8.300 nan 0.000 0.480 271 L N -0.594 120.499 121.223 -0.217 0.000 2.007 271 L HA -0.208 4.130 4.340 -0.003 0.000 0.205 271 L C 2.486 179.293 176.870 -0.105 0.000 1.073 271 L CA 1.774 56.475 54.840 -0.232 0.000 0.744 271 L CB -1.372 40.651 42.059 -0.062 0.000 0.898 271 L HN 0.160 nan 8.230 nan 0.000 0.435 272 H N -0.592 118.486 119.070 0.014 0.000 2.266 272 H HA -0.269 4.285 4.556 -0.003 0.000 0.286 272 H C 2.332 177.679 175.328 0.032 0.000 1.102 272 H CA 2.047 58.146 56.048 0.085 0.000 1.182 272 H CB -0.327 29.358 29.762 -0.129 0.000 1.345 272 H HN 0.303 nan 8.280 nan 0.000 0.485 273 T N 0.831 115.414 114.554 0.048 0.000 2.555 273 T HA -0.236 4.113 4.350 -0.003 0.000 0.264 273 T C 2.076 176.701 174.700 -0.125 0.000 1.083 273 T CA 1.685 63.748 62.100 -0.061 0.000 1.179 273 T CB -0.247 68.551 68.868 -0.117 0.000 0.863 273 T HN 0.167 nan 8.240 nan 0.000 0.412 274 M N 0.400 119.811 119.600 -0.316 0.000 2.144 274 M HA -0.018 4.460 4.480 -0.003 0.000 0.260 274 M C 2.264 178.476 176.300 -0.148 0.000 1.067 274 M CA 1.289 56.366 55.300 -0.371 0.000 1.095 274 M CB -1.444 30.689 32.600 -0.779 0.000 1.365 274 M HN 0.186 nan 8.290 nan 0.000 0.406 275 L N -0.182 120.993 121.223 -0.081 0.000 2.072 275 L HA -0.192 4.147 4.340 -0.003 0.000 0.205 275 L C 2.033 178.886 176.870 -0.028 0.000 1.079 275 L CA 1.280 56.095 54.840 -0.042 0.000 0.752 275 L CB -0.490 41.547 42.059 -0.036 0.000 0.906 275 L HN 0.222 nan 8.230 nan 0.000 0.436 276 D N -0.487 119.939 120.400 0.043 0.000 2.097 276 D HA -0.181 4.457 4.640 -0.003 0.000 0.195 276 D C 2.092 178.390 176.300 -0.003 0.000 0.989 276 D CA 0.984 55.009 54.000 0.042 0.000 0.827 276 D CB -0.107 40.744 40.800 0.085 0.000 0.966 276 D HN 0.236 nan 8.370 nan 0.000 0.456 277 E N 0.937 121.122 120.200 -0.024 0.000 2.048 277 E HA -0.214 4.134 4.350 -0.003 0.000 0.202 277 E C 2.230 178.804 176.600 -0.043 0.000 1.021 277 E CA 1.062 57.441 56.400 -0.036 0.000 0.825 277 E CB -0.381 29.277 29.700 -0.070 0.000 0.756 277 E HN 0.400 nan 8.360 nan 0.000 0.454 278 R N 0.621 121.086 120.500 -0.060 0.000 2.081 278 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 278 R C 2.391 178.659 176.300 -0.052 0.000 1.131 278 R CA 1.427 57.483 56.100 -0.074 0.000 0.960 278 R CB -0.313 29.930 30.300 -0.095 0.000 0.856 278 R HN -0.015 nan 8.270 nan 0.000 0.436 279 K N 1.290 121.659 120.400 -0.052 0.000 2.044 279 K HA -0.175 4.144 4.320 -0.003 0.000 0.210 279 K C 2.102 178.714 176.600 0.021 0.000 1.049 279 K CA 2.402 58.665 56.287 -0.040 0.000 0.927 279 K CB -0.300 32.161 32.500 -0.064 0.000 0.713 279 K HN 0.203 nan 8.250 nan 0.000 0.443 280 S N -0.913 114.803 115.700 0.027 0.000 2.441 280 S HA 0.077 4.545 4.470 -0.003 0.000 0.224 280 S C 1.745 176.391 174.600 0.076 0.000 1.043 280 S CA 0.146 58.384 58.200 0.062 0.000 0.948 280 S CB -0.115 63.116 63.200 0.052 0.000 0.810 280 S HN 0.304 nan 8.310 nan 0.000 0.504 281 K N 0.357 120.785 120.400 0.048 0.000 2.228 281 K HA 0.264 4.583 4.320 -0.003 0.000 0.202 281 K C 1.431 178.090 176.600 0.098 0.000 1.051 281 K CA 1.077 57.399 56.287 0.058 0.000 0.960 281 K CB -0.039 32.448 32.500 -0.022 0.000 0.743 281 K HN 0.476 nan 8.250 nan 0.000 0.458 282 I N -0.467 120.149 120.570 0.078 0.000 3.632 282 I HA -0.090 4.078 4.170 -0.003 0.000 0.246 282 I C 1.773 177.954 176.117 0.107 0.000 1.125 282 I CA -0.121 61.260 61.300 0.134 0.000 1.519 282 I CB -0.045 38.006 38.000 0.085 0.000 1.555 282 I HN -0.130 nan 8.210 nan 0.000 0.452 283 I N 1.763 122.385 120.570 0.086 0.000 2.074 283 I HA -0.357 3.811 4.170 -0.003 0.000 0.238 283 I C 2.188 178.436 176.117 0.218 0.000 1.037 283 I CA 2.021 63.403 61.300 0.136 0.000 1.301 283 I CB -1.457 36.597 38.000 0.090 0.000 1.016 283 I HN 0.304 nan 8.210 nan 0.000 0.400 284 D N 0.806 121.341 120.400 0.225 0.000 2.108 284 D HA -0.148 4.490 4.640 -0.003 0.000 0.190 284 D C 2.419 178.794 176.300 0.125 0.000 0.995 284 D CA 1.323 55.458 54.000 0.225 0.000 0.834 284 D CB -0.615 40.297 40.800 0.188 0.000 0.967 284 D HN 0.137 nan 8.370 nan 0.000 0.446 285 V N 1.437 121.417 119.914 0.110 0.000 2.250 285 V HA -0.322 3.797 4.120 -0.003 0.000 0.250 285 V C 2.515 178.620 176.094 0.018 0.000 1.060 285 V CA 2.301 64.647 62.300 0.076 0.000 1.030 285 V CB -1.009 30.897 31.823 0.138 0.000 0.643 285 V HN 0.254 nan 8.190 nan 0.000 0.445 286 A N -0.914 121.918 122.820 0.020 0.000 1.877 286 A HA -0.302 4.016 4.320 -0.003 0.000 0.216 286 A C 2.272 179.843 177.584 -0.023 0.000 1.186 286 A CA 2.046 54.069 52.037 -0.022 0.000 0.620 286 A CB -1.002 18.002 19.000 0.005 0.000 0.822 286 A HN 0.752 nan 8.150 nan 0.000 0.443 287 H N -0.295 118.730 119.070 -0.076 0.000 2.352 287 H HA -0.127 4.427 4.556 -0.003 0.000 0.299 287 H C 2.024 177.219 175.328 -0.223 0.000 1.097 287 H CA 2.054 57.993 56.048 -0.182 0.000 1.311 287 H CB -0.180 29.354 29.762 -0.379 0.000 1.377 287 H HN 0.418 nan 8.280 nan 0.000 0.504 288 T N 0.974 115.368 114.554 -0.267 0.000 2.622 288 T HA -0.204 4.144 4.350 -0.003 0.000 0.266 288 T C 2.137 176.691 174.700 -0.243 0.000 1.047 288 T CA 1.828 63.767 62.100 -0.269 0.000 1.159 288 T CB -0.304 68.498 68.868 -0.109 0.000 0.863 288 T HN 0.426 nan 8.240 nan 0.000 0.422 289 R N 1.073 121.474 120.500 -0.165 0.000 2.117 289 R HA -0.112 4.226 4.340 -0.003 0.000 0.243 289 R C 2.477 178.671 176.300 -0.177 0.000 1.143 289 R CA 1.567 57.580 56.100 -0.145 0.000 0.968 289 R CB -0.536 29.694 30.300 -0.116 0.000 0.863 289 R HN 0.367 nan 8.270 nan 0.000 0.444 290 A N 1.581 124.272 122.820 -0.216 0.000 1.849 290 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 290 A C 2.186 179.635 177.584 -0.225 0.000 1.202 290 A CA 1.948 53.856 52.037 -0.214 0.000 0.629 290 A CB -0.805 18.067 19.000 -0.213 0.000 0.834 290 A HN 0.399 nan 8.150 nan 0.000 0.447 291 I N 0.095 120.473 120.570 -0.321 0.000 2.074 291 I HA -0.400 3.769 4.170 -0.003 0.000 0.238 291 I C 2.609 178.624 176.117 -0.171 0.000 1.037 291 I CA 2.320 63.466 61.300 -0.257 0.000 1.301 291 I CB -0.790 37.020 38.000 -0.315 0.000 1.016 291 I HN 0.722 nan 8.210 nan 0.000 0.400 292 E N 1.682 121.784 120.200 -0.163 0.000 2.284 292 E HA -0.249 4.099 4.350 -0.003 0.000 0.200 292 E C 2.163 178.701 176.600 -0.103 0.000 1.008 292 E CA 1.270 57.601 56.400 -0.116 0.000 0.829 292 E CB -0.407 29.230 29.700 -0.105 0.000 0.744 292 E HN 0.559 nan 8.360 nan 0.000 0.491 293 L N 1.006 122.159 121.223 -0.117 0.000 2.131 293 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 293 L C 0.570 177.388 176.870 -0.087 0.000 1.092 293 L CA 0.826 55.605 54.840 -0.103 0.000 0.759 293 L CB -0.135 41.855 42.059 -0.117 0.000 0.903 293 L HN 0.121 nan 8.230 nan 0.000 0.435 294 S N -0.171 115.476 115.700 -0.087 0.000 2.437 294 S HA 0.522 4.990 4.470 -0.003 0.000 0.305 294 S C -0.387 174.175 174.600 -0.062 0.000 1.109 294 S CA -0.765 57.394 58.200 -0.069 0.000 1.099 294 S CB 2.291 65.451 63.200 -0.067 0.000 1.004 294 S HN -0.079 nan 8.310 nan 0.000 0.475 295 L N 0.000 121.192 121.223 -0.051 0.000 2.949 295 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 295 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 295 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502