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 3akk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PSTHKEMSYT DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRASNSKE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSLQH 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 0.000 177.249 177.300 -0.085 0.000 1.155 2 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 3 T N 2.373 116.853 114.554 -0.123 0.000 2.727 3 T HA 0.501 4.858 4.350 0.010 0.000 0.295 3 T C 0.072 174.704 174.700 -0.114 0.000 0.915 3 T CA -0.119 61.919 62.100 -0.104 0.000 1.066 3 T CB -0.428 68.345 68.868 -0.159 0.000 0.891 3 T HN 0.199 nan 8.240 nan 0.000 0.516 4 I N 4.775 125.216 120.570 -0.214 0.000 2.331 4 I HA 0.267 4.443 4.170 0.010 0.000 0.292 4 I C 0.375 176.188 176.117 -0.507 0.000 0.998 4 I CA -0.649 60.386 61.300 -0.441 0.000 1.267 4 I CB 1.311 38.807 38.000 -0.840 0.000 1.386 4 I HN 0.465 nan 8.210 nan 0.000 0.476 5 D N 5.682 125.896 120.400 -0.309 0.000 2.339 5 D HA 0.162 4.808 4.640 0.010 0.000 0.241 5 D C 0.356 176.517 176.300 -0.232 0.000 1.183 5 D CA 0.081 53.968 54.000 -0.189 0.000 0.859 5 D CB 0.535 41.314 40.800 -0.035 0.000 1.067 5 D HN 0.314 nan 8.370 nan 0.000 0.484 6 F N 1.368 121.337 119.950 0.031 0.000 2.789 6 F HA -0.014 4.519 4.527 0.010 0.000 0.300 6 F C 2.404 178.287 175.800 0.140 0.000 1.132 6 F CA 0.043 58.115 58.000 0.120 0.000 1.404 6 F CB 0.043 39.116 39.000 0.121 0.000 1.114 6 F HN 0.304 nan 8.300 nan 0.000 0.584 7 T N 0.339 114.853 114.554 -0.067 0.000 2.680 7 T HA -0.270 4.086 4.350 0.010 0.000 0.268 7 T C 1.234 175.561 174.700 -0.623 0.000 1.033 7 T CA 1.772 63.456 62.100 -0.694 0.000 1.152 7 T CB -0.532 67.728 68.868 -1.014 0.000 0.859 7 T HN 0.256 nan 8.240 nan 0.000 0.452 8 F N 0.198 120.206 119.950 0.098 0.000 2.695 8 F HA 0.310 4.843 4.527 0.011 0.000 0.303 8 F C 1.147 177.062 175.800 0.191 0.000 1.091 8 F CA -1.226 56.845 58.000 0.118 0.000 1.300 8 F CB -0.464 38.575 39.000 0.065 0.000 1.071 8 F HN 0.037 nan 8.300 nan 0.000 0.578 9 C N 1.499 121.029 119.300 0.383 0.000 2.703 9 C HA 0.005 4.471 4.460 0.010 0.000 0.411 9 C C 1.104 176.312 174.990 0.363 0.000 1.290 9 C CA -0.818 58.432 59.018 0.388 0.000 2.054 9 C CB -0.161 27.863 27.740 0.473 0.000 2.732 9 C HN 0.422 nan 8.230 nan 0.000 0.650 10 E N 2.130 122.537 120.200 0.344 0.000 2.299 10 E HA 0.203 4.560 4.350 0.010 0.000 0.272 10 E C -0.408 176.419 176.600 0.378 0.000 1.043 10 E CA -0.197 56.395 56.400 0.320 0.000 0.895 10 E CB 0.359 30.200 29.700 0.235 0.000 1.011 10 E HN 0.499 nan 8.360 nan 0.000 0.432 11 I N 3.913 124.654 120.570 0.285 0.000 2.754 11 I HA -0.053 4.123 4.170 0.010 0.000 0.285 11 I C 0.534 176.799 176.117 0.246 0.000 1.166 11 I CA 0.030 61.463 61.300 0.223 0.000 1.417 11 I CB 0.373 38.476 38.000 0.171 0.000 1.382 11 I HN 0.517 nan 8.210 nan 0.000 0.588 12 N N 7.199 126.005 118.700 0.177 0.000 2.518 12 N HA 0.340 5.086 4.740 0.010 0.000 0.254 12 N C -2.191 173.363 175.510 0.073 0.000 0.979 12 N CA -2.135 51.013 53.050 0.164 0.000 0.930 12 N CB 1.414 39.949 38.487 0.081 0.000 1.152 12 N HN 0.152 nan 8.380 nan 0.000 0.505 13 P HA 0.117 nan 4.420 nan 0.000 0.249 13 P C 0.050 177.349 177.300 -0.002 0.000 1.229 13 P CA 0.522 63.641 63.100 0.032 0.000 0.788 13 P CB 0.373 32.097 31.700 0.040 0.000 1.072 14 K N -0.065 120.330 120.400 -0.009 0.000 2.437 14 K HA 0.211 4.538 4.320 0.010 0.000 0.205 14 K C 0.269 176.811 176.600 -0.096 0.000 1.026 14 K CA -0.025 56.239 56.287 -0.040 0.000 1.153 14 K CB 0.595 33.084 32.500 -0.019 0.000 0.863 14 K HN 0.172 nan 8.250 nan 0.000 0.502 15 K N -0.147 120.172 120.400 -0.135 0.000 2.513 15 K HA 0.517 4.843 4.320 0.010 0.000 0.251 15 K C -0.626 175.745 176.600 -0.381 0.000 0.939 15 K CA -0.554 55.563 56.287 -0.284 0.000 0.793 15 K CB 1.788 34.094 32.500 -0.323 0.000 1.241 15 K HN 0.126 nan 8.250 nan 0.000 0.431 16 G N 2.028 110.515 108.800 -0.522 0.000 3.042 16 G HA2 0.785 4.752 3.960 0.010 0.000 0.278 16 G HA3 0.785 4.752 3.960 0.010 0.000 0.278 16 G C -1.610 172.808 174.900 -0.803 0.000 1.371 16 G CA -0.680 44.147 45.100 -0.455 0.000 1.009 16 G HN 0.381 nan 8.290 nan 0.000 0.523 17 F N -1.206 118.710 119.950 -0.056 0.000 2.608 17 F HA 0.601 5.134 4.527 0.010 0.000 0.309 17 F C 0.817 176.600 175.800 -0.028 0.000 1.103 17 F CA -0.444 57.519 58.000 -0.061 0.000 0.954 17 F CB 2.019 40.969 39.000 -0.083 0.000 1.267 17 F HN 0.789 nan 8.300 nan 0.000 0.444 18 G N 0.306 109.202 108.800 0.161 0.000 2.546 18 G HA2 0.546 4.512 3.960 0.010 0.000 0.239 18 G HA3 0.546 4.512 3.960 0.010 0.000 0.239 18 G C 0.214 175.189 174.900 0.126 0.000 1.476 18 G CA -0.097 45.071 45.100 0.113 0.000 1.064 18 G HN 1.453 nan 8.290 nan 0.000 0.561 19 G N -3.167 105.705 108.800 0.120 0.000 2.758 19 G HA2 0.377 4.343 3.960 0.010 0.000 0.686 19 G HA3 0.377 4.343 3.960 0.010 0.000 0.686 19 G C 0.504 175.464 174.900 0.101 0.000 1.389 19 G CA 0.337 45.515 45.100 0.131 0.000 0.845 19 G HN 1.764 nan 8.290 nan 0.000 0.572 20 A N -0.052 122.828 122.820 0.100 0.000 2.343 20 A HA 0.363 4.689 4.320 0.010 0.000 0.223 20 A C 1.172 178.804 177.584 0.080 0.000 1.214 20 A CA 0.719 52.803 52.037 0.078 0.000 0.900 20 A CB 0.122 19.162 19.000 0.066 0.000 0.942 20 A HN 0.639 nan 8.150 nan 0.000 0.507 21 N N 1.822 120.579 118.700 0.094 0.000 3.259 21 N HA 0.399 5.145 4.740 0.010 0.000 0.308 21 N C 0.475 176.038 175.510 0.088 0.000 1.334 21 N CA 1.159 54.265 53.050 0.094 0.000 1.202 21 N CB 0.134 38.683 38.487 0.103 0.000 1.485 21 N HN 0.635 nan 8.380 nan 0.000 0.549 22 G N 0.420 109.268 108.800 0.080 0.000 2.603 22 G HA2 -0.201 3.765 3.960 0.010 0.000 0.686 22 G HA3 -0.201 3.765 3.960 0.010 0.000 0.686 22 G C -0.836 174.114 174.900 0.084 0.000 1.286 22 G CA -1.047 44.104 45.100 0.085 0.000 0.871 22 G HN 0.450 nan 8.290 nan 0.000 0.568 23 N N 0.004 118.758 118.700 0.089 0.000 2.424 23 N HA 0.596 5.342 4.740 0.010 0.000 0.257 23 N C -0.398 175.212 175.510 0.167 0.000 1.250 23 N CA -0.147 52.934 53.050 0.052 0.000 0.946 23 N CB 0.668 39.070 38.487 -0.142 0.000 1.175 23 N HN 0.509 nan 8.380 nan 0.000 0.477 24 K N 0.860 121.337 120.400 0.128 0.000 2.501 24 K HA 0.517 4.843 4.320 0.010 0.000 0.252 24 K C -1.107 175.594 176.600 0.169 0.000 0.934 24 K CA -0.461 55.906 56.287 0.134 0.000 0.797 24 K CB 1.903 34.450 32.500 0.078 0.000 1.270 24 K HN 0.512 nan 8.250 nan 0.000 0.431 25 I N -2.511 118.133 120.570 0.123 0.000 3.002 25 I HA 0.673 4.849 4.170 0.010 0.000 0.310 25 I C -0.784 175.415 176.117 0.136 0.000 1.087 25 I CA -0.760 60.606 61.300 0.111 0.000 1.017 25 I CB 2.434 40.420 38.000 -0.023 0.000 1.226 25 I HN 0.433 nan 8.210 nan 0.000 0.443 26 S N 5.604 121.402 115.700 0.164 0.000 2.433 26 S HA 0.732 5.208 4.470 0.010 0.000 0.310 26 S C -0.623 173.977 174.600 -0.001 0.000 1.097 26 S CA -0.709 57.570 58.200 0.131 0.000 1.103 26 S CB 0.393 63.647 63.200 0.090 0.000 0.992 26 S HN 0.688 nan 8.310 nan 0.000 0.469 27 L N 1.826 123.026 121.223 -0.039 0.000 2.415 27 L HA 0.754 5.100 4.340 0.010 0.000 0.256 27 L C -1.687 175.206 176.870 0.039 0.000 1.010 27 L CA -1.106 53.751 54.840 0.029 0.000 0.826 27 L CB 1.481 43.591 42.059 0.084 0.000 1.405 27 L HN 0.475 nan 8.230 nan 0.000 0.410 28 F N 1.738 121.816 119.950 0.212 0.000 2.420 28 F HA 0.460 4.993 4.527 0.011 0.000 0.352 28 F C -0.431 175.566 175.800 0.327 0.000 1.108 28 F CA -0.034 58.119 58.000 0.254 0.000 1.162 28 F CB 1.016 40.123 39.000 0.178 0.000 1.118 28 F HN 0.409 nan 8.300 nan 0.000 0.510 29 Y N 3.713 124.239 120.300 0.378 0.000 2.373 29 Y HA 0.311 4.867 4.550 0.011 0.000 0.336 29 Y C -0.111 175.959 175.900 0.283 0.000 0.979 29 Y CA -1.319 56.928 58.100 0.246 0.000 1.080 29 Y CB 0.875 39.326 38.460 -0.015 0.000 1.190 29 Y HN 0.646 nan 8.280 nan 0.000 0.446 30 N N 4.793 123.290 118.700 -0.338 0.000 2.705 30 N HA -0.274 4.472 4.740 0.010 0.000 0.255 30 N C -0.401 175.150 175.510 0.068 0.000 1.008 30 N CA 1.484 54.401 53.050 -0.223 0.000 0.742 30 N CB -1.137 37.142 38.487 -0.346 0.000 0.906 30 N HN 0.794 nan 8.380 nan 0.000 0.541 31 N N -1.849 116.938 118.700 0.145 0.000 2.713 31 N HA -0.212 4.534 4.740 0.010 0.000 0.251 31 N C -1.023 174.685 175.510 0.331 0.000 1.117 31 N CA 1.625 54.806 53.050 0.219 0.000 0.770 31 N CB -0.317 38.247 38.487 0.128 0.000 1.137 31 N HN 0.654 nan 8.380 nan 0.000 0.566 32 E N -0.371 120.069 120.200 0.400 0.000 2.340 32 E HA 0.351 4.707 4.350 0.010 0.000 0.273 32 E C -0.230 176.548 176.600 0.298 0.000 0.891 32 E CA -0.956 55.645 56.400 0.335 0.000 0.757 32 E CB 1.448 31.296 29.700 0.247 0.000 1.231 32 E HN -0.063 nan 8.360 nan 0.000 0.439 33 L N 2.013 123.238 121.223 0.004 0.000 2.367 33 L HA 0.210 4.556 4.340 0.010 0.000 0.275 33 L C -0.715 176.070 176.870 -0.142 0.000 1.129 33 L CA 0.272 55.011 54.840 -0.167 0.000 0.839 33 L CB -0.451 41.449 42.059 -0.265 0.000 1.133 33 L HN 0.424 nan 8.230 nan 0.000 0.453 34 Y N 3.110 123.329 120.300 -0.136 0.000 2.485 34 Y HA 0.457 5.013 4.550 0.010 0.000 0.345 34 Y C 0.286 176.022 175.900 -0.274 0.000 0.998 34 Y CA -0.879 57.111 58.100 -0.182 0.000 1.059 34 Y CB 1.894 40.232 38.460 -0.203 0.000 1.234 34 Y HN 0.452 nan 8.280 nan 0.000 0.461 35 M N 3.931 123.348 119.600 -0.306 0.000 2.094 35 M HA 0.404 4.890 4.480 0.010 0.000 0.348 35 M C -1.772 174.227 176.300 -0.503 0.000 1.267 35 M CA -0.509 54.382 55.300 -0.683 0.000 1.125 35 M CB -0.015 31.870 32.600 -1.191 0.000 1.527 35 M HN 0.414 nan 8.290 nan 0.000 0.447 36 V N 6.816 126.472 119.914 -0.431 0.000 2.368 36 V HA 0.268 4.394 4.120 0.010 0.000 0.266 36 V C 0.089 175.945 176.094 -0.398 0.000 1.045 36 V CA -0.402 61.608 62.300 -0.484 0.000 0.899 36 V CB 0.742 32.210 31.823 -0.592 0.000 1.006 36 V HN 0.758 nan 8.190 nan 0.000 0.470 37 K N 4.734 124.897 120.400 -0.394 0.000 2.143 37 K HA 0.591 4.917 4.320 0.010 0.000 0.272 37 K C -1.108 175.296 176.600 -0.326 0.000 1.001 37 K CA -0.330 55.824 56.287 -0.223 0.000 0.915 37 K CB 1.363 33.765 32.500 -0.163 0.000 1.047 37 K HN 0.380 nan 8.250 nan 0.000 0.458 38 F N 2.766 122.652 119.950 -0.108 0.000 2.480 38 F HA 0.334 4.866 4.527 0.010 0.000 0.329 38 F C -1.808 173.978 175.800 -0.024 0.000 1.091 38 F CA -2.676 55.285 58.000 -0.064 0.000 0.972 38 F CB 0.980 39.958 39.000 -0.036 0.000 1.150 38 F HN 0.361 nan 8.300 nan 0.000 0.467 39 P HA 0.180 nan 4.420 nan 0.000 0.274 39 P C -2.729 174.701 177.300 0.216 0.000 1.231 39 P CA -1.556 61.639 63.100 0.158 0.000 0.790 39 P CB 0.088 31.869 31.700 0.136 0.000 0.951 40 P HA 0.227 nan 4.420 nan 0.000 0.276 40 P C -0.339 177.003 177.300 0.070 0.000 1.253 40 P CA 0.033 63.199 63.100 0.110 0.000 0.766 40 P CB 0.263 32.018 31.700 0.091 0.000 0.845 41 K N 5.293 125.638 120.400 -0.092 0.000 2.253 41 K HA 0.389 4.715 4.320 0.010 0.000 0.277 41 K C -2.141 174.268 176.600 -0.317 0.000 1.053 41 K CA -1.943 54.056 56.287 -0.480 0.000 0.892 41 K CB 0.120 32.327 32.500 -0.488 0.000 1.102 41 K HN 0.287 nan 8.250 nan 0.000 0.469 42 P HA 0.024 nan 4.420 nan 0.000 0.273 42 P C 0.281 177.526 177.300 -0.091 0.000 1.250 42 P CA -0.494 62.536 63.100 -0.116 0.000 0.793 42 P CB 0.856 32.533 31.700 -0.038 0.000 1.011 43 S N -1.867 113.811 115.700 -0.036 0.000 2.440 43 S HA -0.037 4.440 4.470 0.010 0.000 0.238 43 S C 0.681 175.287 174.600 0.009 0.000 1.010 43 S CA 1.038 59.227 58.200 -0.018 0.000 0.972 43 S CB -0.614 62.579 63.200 -0.011 0.000 0.774 43 S HN 0.587 nan 8.310 nan 0.000 0.501 44 T N 1.781 116.356 114.554 0.035 0.000 3.097 44 T HA 0.407 4.763 4.350 0.010 0.000 0.332 44 T C -1.407 173.361 174.700 0.114 0.000 1.269 44 T CA -0.773 61.352 62.100 0.042 0.000 1.076 44 T CB 1.526 70.393 68.868 -0.002 0.000 1.209 44 T HN 0.558 nan 8.240 nan 0.000 0.474 45 H N 1.140 120.214 119.070 0.007 0.000 2.712 45 H HA 0.367 4.928 4.556 0.010 0.000 0.226 45 H C -0.603 174.769 175.328 0.074 0.000 1.422 45 H CA -0.782 55.305 56.048 0.065 0.000 1.270 45 H CB 0.079 29.932 29.762 0.153 0.000 1.891 45 H HN 0.213 nan 8.280 nan 0.000 0.518 46 K N 1.827 122.191 120.400 -0.060 0.000 2.412 46 K HA -0.005 4.322 4.320 0.010 0.000 0.284 46 K C 0.208 176.816 176.600 0.014 0.000 1.046 46 K CA 0.225 56.477 56.287 -0.058 0.000 0.999 46 K CB 0.618 33.090 32.500 -0.047 0.000 0.941 46 K HN 0.616 nan 8.250 nan 0.000 0.474 47 E N 1.359 121.573 120.200 0.024 0.000 2.328 47 E HA -0.254 4.103 4.350 0.010 0.000 0.233 47 E C -0.320 176.322 176.600 0.069 0.000 1.219 47 E CA 0.797 57.224 56.400 0.044 0.000 0.717 47 E CB -1.021 28.693 29.700 0.024 0.000 1.210 47 E HN 0.534 nan 8.360 nan 0.000 0.381 48 M N -3.236 116.436 119.600 0.120 0.000 2.618 48 M HA 0.647 5.133 4.480 0.010 0.000 0.281 48 M C -0.642 175.772 176.300 0.190 0.000 1.267 48 M CA -0.973 54.409 55.300 0.138 0.000 0.845 48 M CB 2.287 34.972 32.600 0.140 0.000 1.732 48 M HN -0.178 nan 8.290 nan 0.000 0.461 49 S N 0.532 116.317 115.700 0.143 0.000 2.509 49 S HA 0.555 5.032 4.470 0.010 0.000 0.297 49 S C -0.775 173.910 174.600 0.142 0.000 1.118 49 S CA -0.631 57.627 58.200 0.096 0.000 1.074 49 S CB 0.828 64.043 63.200 0.025 0.000 1.038 49 S HN 0.861 nan 8.310 nan 0.000 0.498 50 Y N -0.871 119.441 120.300 0.021 0.000 2.626 50 Y HA 0.482 5.037 4.550 0.009 0.000 0.248 50 Y C 1.191 177.104 175.900 0.022 0.000 1.147 50 Y CA -0.439 57.669 58.100 0.012 0.000 1.219 50 Y CB 0.105 38.537 38.460 -0.045 0.000 1.279 50 Y HN 0.533 nan 8.280 nan 0.000 0.541 51 T N -0.145 114.196 114.554 -0.355 0.000 3.040 51 T HA 0.151 4.507 4.350 0.010 0.000 0.266 51 T C 1.016 175.705 174.700 -0.018 0.000 1.005 51 T CA 0.350 62.236 62.100 -0.358 0.000 0.906 51 T CB -0.158 68.333 68.868 -0.629 0.000 1.082 51 T HN 0.279 nan 8.240 nan 0.000 0.531 52 N N 1.290 120.030 118.700 0.067 0.000 2.270 52 N HA 0.024 4.771 4.740 0.010 0.000 0.181 52 N C 2.079 177.712 175.510 0.205 0.000 1.016 52 N CA 1.079 54.249 53.050 0.199 0.000 0.870 52 N CB -0.599 37.980 38.487 0.152 0.000 0.979 52 N HN 0.477 nan 8.380 nan 0.000 0.431 53 G N 0.387 109.259 108.800 0.120 0.000 2.462 53 G HA2 -0.255 3.711 3.960 0.010 0.000 0.220 53 G HA3 -0.255 3.711 3.960 0.010 0.000 0.220 53 G C 1.777 176.690 174.900 0.021 0.000 1.121 53 G CA 0.854 46.006 45.100 0.086 0.000 0.758 53 G HN 0.335 nan 8.290 nan 0.000 0.559 54 C N 0.049 119.304 119.300 -0.075 0.000 2.432 54 C HA 0.015 4.481 4.460 0.010 0.000 0.277 54 C C 2.507 177.342 174.990 -0.260 0.000 1.249 54 C CA 0.596 59.449 59.018 -0.275 0.000 1.725 54 C CB -1.225 26.157 27.740 -0.596 0.000 2.028 54 C HN 0.460 nan 8.230 nan 0.000 0.477 55 F N 1.186 121.132 119.950 -0.007 0.000 2.206 55 F HA -0.091 4.441 4.527 0.010 0.000 0.298 55 F C 2.667 178.532 175.800 0.108 0.000 1.090 55 F CA 1.419 59.444 58.000 0.041 0.000 1.323 55 F CB -0.944 38.028 39.000 -0.047 0.000 1.028 55 F HN 0.055 nan 8.300 nan 0.000 0.492 56 S N -0.403 115.443 115.700 0.244 0.000 2.399 56 S HA -0.208 4.268 4.470 0.010 0.000 0.231 56 S C 1.929 176.594 174.600 0.109 0.000 1.022 56 S CA 1.407 59.710 58.200 0.172 0.000 0.983 56 S CB -0.258 63.023 63.200 0.135 0.000 0.803 56 S HN 0.327 nan 8.310 nan 0.000 0.480 57 E N 0.760 121.012 120.200 0.088 0.000 2.028 57 E HA -0.137 4.219 4.350 0.010 0.000 0.191 57 E C 1.767 178.428 176.600 0.102 0.000 0.988 57 E CA 1.227 57.659 56.400 0.053 0.000 0.799 57 E CB -0.503 29.209 29.700 0.019 0.000 0.755 57 E HN 0.601 nan 8.360 nan 0.000 0.447 58 Y N 0.072 120.398 120.300 0.042 0.000 2.097 58 Y HA -0.226 4.330 4.550 0.010 0.000 0.282 58 Y C 2.050 178.097 175.900 0.245 0.000 1.152 58 Y CA 2.151 60.338 58.100 0.145 0.000 1.136 58 Y CB -0.360 38.160 38.460 0.101 0.000 0.975 58 Y HN -0.023 nan 8.280 nan 0.000 0.498 59 V N 0.312 120.402 119.914 0.293 0.000 2.379 59 V HA -0.233 3.893 4.120 0.010 0.000 0.245 59 V C 2.635 178.761 176.094 0.054 0.000 1.044 59 V CA 1.589 63.993 62.300 0.174 0.000 1.036 59 V CB -1.480 30.480 31.823 0.228 0.000 0.664 59 V HN 0.567 nan 8.190 nan 0.000 0.453 60 A N -0.848 121.994 122.820 0.037 0.000 1.898 60 A HA -0.237 4.089 4.320 0.010 0.000 0.216 60 A C 2.353 179.893 177.584 -0.073 0.000 1.181 60 A CA 2.158 54.174 52.037 -0.034 0.000 0.620 60 A CB -1.092 17.875 19.000 -0.054 0.000 0.819 60 A HN 0.580 nan 8.150 nan 0.000 0.442 61 C N -1.405 117.845 119.300 -0.084 0.000 2.429 61 C HA -0.072 4.394 4.460 0.010 0.000 0.277 61 C C 2.578 177.446 174.990 -0.202 0.000 1.262 61 C CA 0.910 59.839 59.018 -0.149 0.000 1.733 61 C CB -1.552 26.085 27.740 -0.172 0.000 2.010 61 C HN 0.638 nan 8.230 nan 0.000 0.483 62 H N 0.323 119.273 119.070 -0.200 0.000 2.387 62 H HA -0.032 4.530 4.556 0.010 0.000 0.299 62 H C 2.204 177.448 175.328 -0.140 0.000 1.090 62 H CA 1.569 57.494 56.048 -0.205 0.000 1.332 62 H CB -0.250 29.315 29.762 -0.328 0.000 1.386 62 H HN 0.496 nan 8.280 nan 0.000 0.516 63 I N 0.240 120.800 120.570 -0.017 0.000 2.252 63 I HA -0.216 3.960 4.170 0.010 0.000 0.245 63 I C 2.447 178.512 176.117 -0.088 0.000 1.102 63 I CA 0.688 61.951 61.300 -0.061 0.000 1.385 63 I CB -0.160 37.791 38.000 -0.082 0.000 1.064 63 I HN 0.003 nan 8.210 nan 0.000 0.414 64 V N 0.895 120.746 119.914 -0.104 0.000 2.427 64 V HA -0.260 3.867 4.120 0.010 0.000 0.248 64 V C 2.170 178.206 176.094 -0.096 0.000 1.051 64 V CA 2.109 64.340 62.300 -0.114 0.000 1.048 64 V CB -1.017 30.730 31.823 -0.126 0.000 0.666 64 V HN 0.452 nan 8.190 nan 0.000 0.456 65 N N 1.149 119.789 118.700 -0.100 0.000 2.069 65 N HA -0.197 4.549 4.740 0.010 0.000 0.191 65 N C 2.013 177.489 175.510 -0.056 0.000 1.031 65 N CA 1.881 54.882 53.050 -0.083 0.000 0.852 65 N CB -0.298 38.125 38.487 -0.107 0.000 1.018 65 N HN 0.539 nan 8.380 nan 0.000 0.423 66 S N -0.486 115.184 115.700 -0.049 0.000 2.474 66 S HA -0.026 4.451 4.470 0.010 0.000 0.235 66 S C 1.628 176.192 174.600 -0.060 0.000 0.997 66 S CA 0.502 58.676 58.200 -0.042 0.000 0.949 66 S CB -0.430 62.747 63.200 -0.038 0.000 0.766 66 S HN 0.366 nan 8.310 nan 0.000 0.517 67 L N 0.770 121.950 121.223 -0.072 0.000 2.591 67 L HA 0.284 4.630 4.340 0.010 0.000 0.228 67 L C 1.839 178.673 176.870 -0.061 0.000 1.133 67 L CA 0.381 55.173 54.840 -0.079 0.000 0.880 67 L CB -0.730 41.271 42.059 -0.097 0.000 1.033 67 L HN 0.616 nan 8.230 nan 0.000 0.450 68 G N 0.702 109.472 108.800 -0.049 0.000 2.148 68 G HA2 -0.275 3.691 3.960 0.010 0.000 0.254 68 G HA3 -0.275 3.691 3.960 0.010 0.000 0.254 68 G C 0.154 175.037 174.900 -0.029 0.000 0.981 68 G CA -0.029 45.051 45.100 -0.034 0.000 0.670 68 G HN 0.265 nan 8.290 nan 0.000 0.528 69 L N -0.113 121.086 121.223 -0.040 0.000 2.325 69 L HA 0.472 4.819 4.340 0.010 0.000 0.279 69 L C 0.947 177.803 176.870 -0.022 0.000 1.054 69 L CA -0.974 53.851 54.840 -0.025 0.000 0.804 69 L CB 1.399 43.429 42.059 -0.049 0.000 1.200 69 L HN 0.098 nan 8.230 nan 0.000 0.436 70 K N 2.234 122.633 120.400 -0.001 0.000 2.416 70 K HA 0.373 4.700 4.320 0.010 0.000 0.283 70 K C -0.993 175.590 176.600 -0.029 0.000 1.037 70 K CA -0.011 56.260 56.287 -0.027 0.000 0.995 70 K CB 0.776 33.249 32.500 -0.045 0.000 0.938 70 K HN 0.413 nan 8.250 nan 0.000 0.475 71 V N 4.102 123.988 119.914 -0.046 0.000 3.204 71 V HA 0.160 4.286 4.120 0.010 0.000 0.298 71 V C -1.547 174.533 176.094 -0.024 0.000 1.328 71 V CA -0.868 61.411 62.300 -0.036 0.000 1.035 71 V CB 2.355 34.140 31.823 -0.063 0.000 1.095 71 V HN 0.959 nan 8.190 nan 0.000 0.442 72 Q N 2.942 122.768 119.800 0.043 0.000 2.364 72 Q HA 0.381 4.728 4.340 0.010 0.000 0.267 72 Q C -0.456 175.520 176.000 -0.039 0.000 0.999 72 Q CA -0.124 55.728 55.803 0.082 0.000 0.886 72 Q CB 0.643 29.502 28.738 0.202 0.000 1.243 72 Q HN 0.679 nan 8.270 nan 0.000 0.415 73 E N 1.951 122.128 120.200 -0.038 0.000 2.316 73 E HA 0.173 4.529 4.350 0.010 0.000 0.275 73 E C -0.441 176.154 176.600 -0.009 0.000 1.029 73 E CA -0.156 56.203 56.400 -0.069 0.000 0.871 73 E CB 0.783 30.504 29.700 0.035 0.000 1.022 73 E HN 0.728 nan 8.360 nan 0.000 0.418 74 T N 0.549 115.061 114.554 -0.071 0.000 2.876 74 T HA 0.640 4.996 4.350 0.010 0.000 0.289 74 T C -0.433 174.496 174.700 0.381 0.000 1.014 74 T CA -0.936 61.233 62.100 0.115 0.000 0.986 74 T CB 0.807 69.711 68.868 0.059 0.000 1.021 74 T HN 0.285 nan 8.240 nan 0.000 0.458 75 L N 2.610 124.048 121.223 0.357 0.000 2.385 75 L HA 0.539 4.885 4.340 0.010 0.000 0.273 75 L C -0.630 176.379 176.870 0.233 0.000 0.990 75 L CA -1.112 53.949 54.840 0.369 0.000 0.821 75 L CB 2.083 44.272 42.059 0.216 0.000 1.279 75 L HN 0.544 nan 8.230 nan 0.000 0.412 76 L N 2.268 123.530 121.223 0.065 0.000 2.312 76 L HA 0.820 5.167 4.340 0.010 0.000 0.281 76 L C 0.550 177.470 176.870 0.084 0.000 1.070 76 L CA 0.036 54.832 54.840 -0.073 0.000 0.805 76 L CB 1.508 43.385 42.059 -0.305 0.000 1.174 76 L HN 0.784 nan 8.230 nan 0.000 0.434 77 G N 0.624 109.512 108.800 0.147 0.000 2.619 77 G HA2 0.609 4.575 3.960 0.010 0.000 0.305 77 G HA3 0.609 4.575 3.960 0.010 0.000 0.305 77 G C -1.272 173.704 174.900 0.127 0.000 1.330 77 G CA -0.211 44.996 45.100 0.177 0.000 0.789 77 G HN 0.506 nan 8.290 nan 0.000 0.487 78 T N -2.791 111.842 114.554 0.131 0.000 2.924 78 T HA 0.712 5.068 4.350 0.010 0.000 0.291 78 T C -1.563 173.267 174.700 0.217 0.000 1.045 78 T CA -0.754 61.398 62.100 0.087 0.000 1.015 78 T CB 2.337 71.228 68.868 0.038 0.000 1.103 78 T HN 0.982 nan 8.240 nan 0.000 0.496 79 Y N 0.814 121.134 120.300 0.034 0.000 2.332 79 Y HA 0.419 4.975 4.550 0.010 0.000 0.325 79 Y C -0.117 175.838 175.900 0.091 0.000 1.054 79 Y CA -0.842 57.303 58.100 0.075 0.000 1.119 79 Y CB 1.290 39.809 38.460 0.098 0.000 1.168 79 Y HN 0.948 nan 8.280 nan 0.000 0.439 80 K N 5.991 126.164 120.400 -0.379 0.000 3.490 80 K HA -0.334 3.992 4.320 0.010 0.000 0.273 80 K C -0.069 176.513 176.600 -0.029 0.000 0.916 80 K CA 1.137 57.288 56.287 -0.228 0.000 0.718 80 K CB -1.080 31.293 32.500 -0.213 0.000 1.477 80 K HN 0.928 nan 8.250 nan 0.000 0.452 81 N N -1.694 116.993 118.700 -0.021 0.000 2.828 81 N HA -0.179 4.568 4.740 0.010 0.000 0.248 81 N C -0.719 174.819 175.510 0.047 0.000 1.044 81 N CA 1.561 54.623 53.050 0.019 0.000 0.851 81 N CB -0.626 37.874 38.487 0.021 0.000 1.136 81 N HN 0.542 nan 8.380 nan 0.000 0.572 82 K N 0.634 121.086 120.400 0.085 0.000 2.270 82 K HA 0.475 4.802 4.320 0.010 0.000 0.255 82 K C 0.267 176.848 176.600 -0.032 0.000 0.936 82 K CA -0.678 55.666 56.287 0.095 0.000 0.809 82 K CB 2.317 34.988 32.500 0.284 0.000 1.131 82 K HN 0.058 nan 8.250 nan 0.000 0.427 83 I N 3.961 124.440 120.570 -0.152 0.000 2.648 83 I HA 0.038 4.214 4.170 0.010 0.000 0.284 83 I C -0.357 175.547 176.117 -0.354 0.000 1.153 83 I CA 0.012 61.112 61.300 -0.333 0.000 1.426 83 I CB 0.500 38.201 38.000 -0.498 0.000 1.381 83 I HN 0.397 nan 8.210 nan 0.000 0.571 84 V N 5.666 125.337 119.914 -0.405 0.000 3.114 84 V HA 0.559 4.685 4.120 0.010 0.000 0.308 84 V C -1.070 174.785 176.094 -0.399 0.000 1.168 84 V CA -0.823 61.170 62.300 -0.512 0.000 1.015 84 V CB 1.719 33.112 31.823 -0.716 0.000 1.050 84 V HN 0.476 nan 8.190 nan 0.000 0.433 85 V N 2.742 122.430 119.914 -0.378 0.000 2.326 85 V HA 0.851 4.977 4.120 0.010 0.000 0.281 85 V C 0.575 176.491 176.094 -0.296 0.000 1.015 85 V CA 0.243 62.394 62.300 -0.249 0.000 0.823 85 V CB 0.704 32.435 31.823 -0.153 0.000 1.009 85 V HN 1.777 nan 8.190 nan 0.000 0.436 86 A N 6.606 129.224 122.820 -0.337 0.000 2.354 86 A HA 0.566 4.893 4.320 0.010 0.000 0.281 86 A C 0.055 177.613 177.584 -0.043 0.000 1.174 86 A CA -0.207 51.597 52.037 -0.389 0.000 0.828 86 A CB -0.118 18.360 19.000 -0.870 0.000 1.099 86 A HN 1.011 nan 8.150 nan 0.000 0.516 87 C N 3.348 122.623 119.300 -0.043 0.000 2.319 87 C HA 0.419 4.885 4.460 0.010 0.000 0.323 87 C C 0.638 175.560 174.990 -0.113 0.000 1.277 87 C CA -1.051 57.953 59.018 -0.025 0.000 1.517 87 C CB 0.347 28.014 27.740 -0.121 0.000 2.206 87 C HN 0.928 nan 8.230 nan 0.000 0.486 88 K N 2.383 122.660 120.400 -0.206 0.000 2.504 88 K HA -0.081 4.245 4.320 0.010 0.000 0.278 88 K C 0.157 176.509 176.600 -0.413 0.000 1.025 88 K CA 0.606 56.490 56.287 -0.671 0.000 1.093 88 K CB 0.331 32.528 32.500 -0.505 0.000 0.873 88 K HN 0.764 nan 8.250 nan 0.000 0.483 89 D N 4.930 125.063 120.400 -0.445 0.000 2.371 89 D HA -0.065 4.582 4.640 0.010 0.000 0.256 89 D C 0.453 176.623 176.300 -0.217 0.000 1.193 89 D CA -0.161 53.622 54.000 -0.361 0.000 0.881 89 D CB 0.205 40.885 40.800 -0.199 0.000 1.143 89 D HN 0.490 nan 8.370 nan 0.000 0.473 90 F N 0.471 120.376 119.950 -0.074 0.000 2.678 90 F HA 0.190 4.723 4.527 0.010 0.000 0.305 90 F C 1.377 177.179 175.800 0.003 0.000 1.090 90 F CA -0.427 57.538 58.000 -0.059 0.000 1.272 90 F CB -0.096 38.843 39.000 -0.101 0.000 1.060 90 F HN 0.183 nan 8.300 nan 0.000 0.576 91 T N -1.707 112.911 114.554 0.107 0.000 3.284 91 T HA 0.239 4.596 4.350 0.010 0.000 0.249 91 T C 0.320 175.113 174.700 0.155 0.000 0.944 91 T CA -0.174 62.041 62.100 0.193 0.000 0.919 91 T CB -0.439 68.478 68.868 0.081 0.000 1.089 91 T HN 0.115 nan 8.240 nan 0.000 0.576 92 T N 1.380 116.057 114.554 0.205 0.000 2.948 92 T HA 0.322 4.678 4.350 0.010 0.000 0.285 92 T C 0.135 175.029 174.700 0.324 0.000 1.019 92 T CA -0.466 61.742 62.100 0.181 0.000 1.013 92 T CB 0.483 69.454 68.868 0.173 0.000 1.117 92 T HN 0.564 nan 8.240 nan 0.000 0.533 93 H N 1.568 120.676 119.070 0.062 0.000 2.820 93 H HA -0.136 4.426 4.556 0.010 0.000 0.295 93 H C -0.170 175.084 175.328 -0.122 0.000 1.187 93 H CA 0.665 56.723 56.048 0.016 0.000 1.144 93 H CB -0.867 28.946 29.762 0.085 0.000 1.354 93 H HN 0.626 nan 8.280 nan 0.000 0.395 94 Q N -3.171 116.604 119.800 -0.042 0.000 2.451 94 Q HA -0.190 4.156 4.340 0.010 0.000 0.292 94 Q C -1.024 174.812 176.000 -0.274 0.000 1.390 94 Q CA 1.086 56.800 55.803 -0.148 0.000 0.753 94 Q CB -2.363 26.261 28.738 -0.191 0.000 1.128 94 Q HN 0.648 nan 8.270 nan 0.000 0.402 95 Y N -0.119 120.205 120.300 0.040 0.000 2.393 95 Y HA 0.446 5.002 4.550 0.011 0.000 0.341 95 Y C 0.831 176.756 175.900 0.042 0.000 0.988 95 Y CA -0.868 57.256 58.100 0.040 0.000 1.078 95 Y CB 1.670 40.179 38.460 0.082 0.000 1.203 95 Y HN 0.172 nan 8.280 nan 0.000 0.453 96 E N 3.347 123.664 120.200 0.196 0.000 2.191 96 E HA 0.416 4.773 4.350 0.010 0.000 0.278 96 E C -1.695 175.029 176.600 0.207 0.000 0.972 96 E CA -1.040 55.449 56.400 0.147 0.000 0.804 96 E CB 1.330 31.078 29.700 0.081 0.000 1.110 96 E HN 0.577 nan 8.360 nan 0.000 0.394 97 L N 5.237 126.575 121.223 0.192 0.000 2.313 97 L HA 0.278 4.625 4.340 0.010 0.000 0.282 97 L C -1.361 175.643 176.870 0.224 0.000 1.092 97 L CA -0.251 54.723 54.840 0.222 0.000 0.831 97 L CB 1.179 43.353 42.059 0.191 0.000 1.159 97 L HN 0.452 nan 8.230 nan 0.000 0.442 98 V N 5.330 125.431 119.914 0.312 0.000 2.313 98 V HA 0.302 4.428 4.120 0.010 0.000 0.278 98 V C -0.442 175.870 176.094 0.364 0.000 1.017 98 V CA -0.908 61.589 62.300 0.328 0.000 0.823 98 V CB 1.132 33.208 31.823 0.421 0.000 1.010 98 V HN 0.881 nan 8.190 nan 0.000 0.443 99 D N 2.886 123.437 120.400 0.252 0.000 2.357 99 D HA 0.004 4.651 4.640 0.010 0.000 0.242 99 D C 0.942 177.319 176.300 0.128 0.000 1.153 99 D CA -0.516 53.602 54.000 0.196 0.000 0.918 99 D CB 0.766 41.674 40.800 0.180 0.000 1.181 99 D HN 0.288 nan 8.370 nan 0.000 0.435 100 F N 0.593 120.374 119.950 -0.282 0.000 2.171 100 F HA -0.119 4.413 4.527 0.009 0.000 0.300 100 F C 2.002 177.657 175.800 -0.241 0.000 1.090 100 F CA 1.080 58.829 58.000 -0.418 0.000 1.293 100 F CB -0.357 37.860 39.000 -1.305 0.000 1.013 100 F HN 0.438 nan 8.300 nan 0.000 0.486 101 L N -0.429 120.665 121.223 -0.215 0.000 2.010 101 L HA -0.363 3.984 4.340 0.010 0.000 0.219 101 L C 2.522 179.257 176.870 -0.226 0.000 1.077 101 L CA 2.244 56.967 54.840 -0.195 0.000 0.773 101 L CB -0.808 41.244 42.059 -0.012 0.000 0.892 101 L HN 0.147 nan 8.230 nan 0.000 0.436 102 S N -0.183 115.444 115.700 -0.122 0.000 2.359 102 S HA -0.195 4.281 4.470 0.010 0.000 0.224 102 S C 1.791 176.270 174.600 -0.203 0.000 1.035 102 S CA 1.522 59.669 58.200 -0.089 0.000 1.018 102 S CB -0.536 62.680 63.200 0.027 0.000 0.876 102 S HN 0.481 nan 8.310 nan 0.000 0.448 103 L N 1.914 122.938 121.223 -0.331 0.000 2.046 103 L HA -0.069 4.277 4.340 0.010 0.000 0.208 103 L C 2.174 178.688 176.870 -0.593 0.000 1.077 103 L CA 1.927 56.411 54.840 -0.592 0.000 0.747 103 L CB -0.789 40.770 42.059 -0.832 0.000 0.896 103 L HN 0.296 nan 8.230 nan 0.000 0.432 104 K N -0.268 119.676 120.400 -0.761 0.000 2.148 104 K HA -0.176 4.150 4.320 0.010 0.000 0.204 104 K C 1.703 178.110 176.600 -0.322 0.000 1.050 104 K CA 1.064 56.962 56.287 -0.648 0.000 0.942 104 K CB 0.038 32.045 32.500 -0.823 0.000 0.724 104 K HN 0.303 nan 8.250 nan 0.000 0.446 105 N N 0.577 119.122 118.700 -0.258 0.000 2.348 105 N HA -0.139 4.607 4.740 0.010 0.000 0.185 105 N C 1.569 177.009 175.510 -0.117 0.000 1.019 105 N CA 1.761 54.723 53.050 -0.146 0.000 0.880 105 N CB -0.360 38.064 38.487 -0.104 0.000 0.965 105 N HN 0.457 nan 8.380 nan 0.000 0.437 106 T N -2.156 112.309 114.554 -0.149 0.000 3.035 106 T HA -0.012 4.345 4.350 0.010 0.000 0.268 106 T C 1.049 175.709 174.700 -0.066 0.000 1.109 106 T CA 0.421 62.462 62.100 -0.099 0.000 1.119 106 T CB -0.106 68.693 68.868 -0.115 0.000 0.900 106 T HN -0.077 nan 8.240 nan 0.000 0.503 107 M N 3.147 122.704 119.600 -0.073 0.000 3.709 107 M HA 0.295 4.781 4.480 0.010 0.000 0.197 107 M C 1.576 177.876 176.300 -0.000 0.000 1.511 107 M CA -0.867 54.435 55.300 0.004 0.000 1.688 107 M CB -1.361 31.274 32.600 0.058 0.000 1.109 107 M HN 0.479 nan 8.290 nan 0.000 0.561 108 I N 0.255 120.822 120.570 -0.005 0.000 2.185 108 I HA -0.308 3.869 4.170 0.010 0.000 0.246 108 I C 2.015 178.123 176.117 -0.014 0.000 1.088 108 I CA 1.891 63.184 61.300 -0.011 0.000 1.347 108 I CB -0.794 37.204 38.000 -0.004 0.000 1.041 108 I HN 0.453 nan 8.210 nan 0.000 0.415 109 E N 2.740 122.941 120.200 0.002 0.000 2.267 109 E HA -0.204 4.152 4.350 0.010 0.000 0.197 109 E C 2.035 178.588 176.600 -0.078 0.000 0.998 109 E CA 1.345 57.734 56.400 -0.018 0.000 0.830 109 E CB -0.707 29.004 29.700 0.018 0.000 0.751 109 E HN 0.692 nan 8.360 nan 0.000 0.491 110 L N 0.401 121.561 121.223 -0.104 0.000 2.478 110 L HA 0.045 4.391 4.340 0.010 0.000 0.223 110 L C 0.516 177.329 176.870 -0.095 0.000 1.140 110 L CA 0.414 55.160 54.840 -0.157 0.000 0.842 110 L CB -0.632 41.319 42.059 -0.179 0.000 0.953 110 L HN -0.009 nan 8.230 nan 0.000 0.452 111 E N 1.047 121.209 120.200 -0.063 0.000 2.238 111 E HA -0.207 4.149 4.350 0.010 0.000 0.219 111 E C -0.505 176.068 176.600 -0.044 0.000 1.275 111 E CA 0.641 57.013 56.400 -0.046 0.000 0.714 111 E CB -0.682 28.994 29.700 -0.040 0.000 1.154 111 E HN 0.308 nan 8.360 nan 0.000 0.363 112 K N -0.105 120.267 120.400 -0.046 0.000 2.469 112 K HA 0.350 4.677 4.320 0.010 0.000 0.254 112 K C 0.016 176.595 176.600 -0.036 0.000 0.939 112 K CA -0.626 55.639 56.287 -0.036 0.000 0.812 112 K CB 1.901 34.380 32.500 -0.036 0.000 1.301 112 K HN 0.137 nan 8.250 nan 0.000 0.433 113 S N -0.438 115.245 115.700 -0.028 0.000 2.584 113 S HA 0.108 4.585 4.470 0.010 0.000 0.270 113 S C 1.307 175.883 174.600 -0.041 0.000 1.346 113 S CA -0.027 58.154 58.200 -0.032 0.000 1.018 113 S CB 0.876 64.063 63.200 -0.022 0.000 0.899 113 S HN 0.773 nan 8.310 nan 0.000 0.542 114 G N 0.269 109.032 108.800 -0.062 0.000 2.598 114 G HA2 -0.111 3.856 3.960 0.010 0.000 0.215 114 G HA3 -0.111 3.856 3.960 0.010 0.000 0.215 114 G C 1.147 176.012 174.900 -0.057 0.000 1.131 114 G CA 0.366 45.404 45.100 -0.102 0.000 0.785 114 G HN 0.772 nan 8.290 nan 0.000 0.539 115 K N 0.319 120.708 120.400 -0.018 0.000 2.228 115 K HA -0.002 4.324 4.320 0.010 0.000 0.202 115 K C 0.283 176.911 176.600 0.045 0.000 1.051 115 K CA 0.015 56.312 56.287 0.017 0.000 0.960 115 K CB -0.012 32.487 32.500 -0.002 0.000 0.743 115 K HN 0.279 nan 8.250 nan 0.000 0.458 116 D N 0.281 120.700 120.400 0.031 0.000 2.424 116 D HA -0.050 4.596 4.640 0.010 0.000 0.244 116 D C 0.269 176.621 176.300 0.086 0.000 1.134 116 D CA 0.361 54.389 54.000 0.046 0.000 0.881 116 D CB 1.251 42.065 40.800 0.023 0.000 1.191 116 D HN 0.203 nan 8.370 nan 0.000 0.445 117 T N 0.588 115.201 114.554 0.098 0.000 3.215 117 T HA 0.109 4.465 4.350 0.010 0.000 0.271 117 T C 0.581 175.340 174.700 0.098 0.000 1.012 117 T CA -0.837 61.345 62.100 0.136 0.000 0.899 117 T CB -0.451 68.516 68.868 0.164 0.000 1.089 117 T HN 0.372 nan 8.240 nan 0.000 0.552 118 N N 1.873 120.614 118.700 0.068 0.000 2.365 118 N HA -0.060 4.687 4.740 0.010 0.000 0.265 118 N C 1.134 176.673 175.510 0.047 0.000 1.288 118 N CA -0.125 52.952 53.050 0.046 0.000 0.869 118 N CB 0.783 39.289 38.487 0.031 0.000 1.071 118 N HN 0.271 nan 8.380 nan 0.000 0.480 119 L N 5.761 127.000 121.223 0.025 0.000 1.990 119 L HA -0.205 4.141 4.340 0.010 0.000 0.213 119 L C 1.767 178.644 176.870 0.013 0.000 1.072 119 L CA 1.818 56.658 54.840 0.000 0.000 0.755 119 L CB -0.829 41.211 42.059 -0.032 0.000 0.889 119 L HN 0.611 nan 8.230 nan 0.000 0.432 120 N N -0.115 118.612 118.700 0.045 0.000 2.223 120 N HA -0.177 4.569 4.740 0.010 0.000 0.185 120 N C 1.437 176.992 175.510 0.076 0.000 1.016 120 N CA 1.532 54.621 53.050 0.065 0.000 0.863 120 N CB -0.359 38.164 38.487 0.061 0.000 0.983 120 N HN 0.491 nan 8.380 nan 0.000 0.429 121 D N 0.475 120.908 120.400 0.056 0.000 2.117 121 D HA -0.050 4.596 4.640 0.010 0.000 0.198 121 D C 2.154 178.541 176.300 0.145 0.000 0.982 121 D CA 0.436 54.478 54.000 0.071 0.000 0.828 121 D CB -0.270 40.547 40.800 0.028 0.000 0.967 121 D HN -0.019 nan 8.370 nan 0.000 0.464 122 V N 1.281 121.267 119.914 0.120 0.000 2.287 122 V HA -0.224 3.902 4.120 0.010 0.000 0.248 122 V C 2.667 178.749 176.094 -0.019 0.000 1.053 122 V CA 1.193 63.585 62.300 0.152 0.000 1.027 122 V CB -0.512 31.325 31.823 0.023 0.000 0.646 122 V HN 0.217 nan 8.190 nan 0.000 0.447 123 L N -1.326 119.822 121.223 -0.126 0.000 2.127 123 L HA -0.244 4.102 4.340 0.010 0.000 0.211 123 L C 2.450 179.328 176.870 0.013 0.000 1.089 123 L CA 2.091 56.855 54.840 -0.126 0.000 0.757 123 L CB -0.676 41.369 42.059 -0.023 0.000 0.899 123 L HN 0.447 nan 8.230 nan 0.000 0.434 124 Y N 0.611 120.896 120.300 -0.025 0.000 2.163 124 Y HA -0.228 4.328 4.550 0.011 0.000 0.288 124 Y C 2.552 178.444 175.900 -0.014 0.000 1.136 124 Y CA 1.320 59.412 58.100 -0.013 0.000 1.147 124 Y CB -0.212 38.243 38.460 -0.009 0.000 0.987 124 Y HN 0.085 nan 8.280 nan 0.000 0.509 125 A N 0.719 123.643 122.820 0.175 0.000 1.917 125 A HA -0.238 4.088 4.320 0.010 0.000 0.219 125 A C 2.250 179.843 177.584 0.014 0.000 1.182 125 A CA 2.251 54.334 52.037 0.077 0.000 0.633 125 A CB -1.258 17.848 19.000 0.176 0.000 0.819 125 A HN 0.618 nan 8.150 nan 0.000 0.448 126 I N -0.314 120.290 120.570 0.058 0.000 2.226 126 I HA -0.233 3.943 4.170 0.010 0.000 0.245 126 I C 1.732 177.800 176.117 -0.082 0.000 1.100 126 I CA 1.545 62.852 61.300 0.012 0.000 1.374 126 I CB -0.423 37.525 38.000 -0.088 0.000 1.057 126 I HN 0.238 nan 8.210 nan 0.000 0.413 127 D N 0.582 120.890 120.400 -0.153 0.000 2.224 127 D HA -0.110 4.536 4.640 0.010 0.000 0.205 127 D C 1.442 177.572 176.300 -0.283 0.000 0.965 127 D CA 1.194 55.083 54.000 -0.185 0.000 0.852 127 D CB -0.285 40.405 40.800 -0.184 0.000 0.947 127 D HN 0.411 nan 8.370 nan 0.000 0.494 128 N N -0.391 118.065 118.700 -0.406 0.000 2.205 128 N HA 0.029 4.775 4.740 0.010 0.000 0.201 128 N C -0.058 175.117 175.510 -0.559 0.000 1.128 128 N CA -0.195 52.575 53.050 -0.465 0.000 0.867 128 N CB 0.550 38.685 38.487 -0.587 0.000 0.996 128 N HN 0.131 nan 8.380 nan 0.000 0.503 129 Q N -0.151 119.360 119.800 -0.482 0.000 2.318 129 Q HA 0.222 4.568 4.340 0.010 0.000 0.222 129 Q C -0.102 175.503 176.000 -0.659 0.000 1.003 129 Q CA 0.354 55.831 55.803 -0.542 0.000 0.936 129 Q CB 0.395 28.853 28.738 -0.467 0.000 1.204 129 Q HN 0.208 nan 8.270 nan 0.000 0.524 130 H N -0.451 118.574 119.070 -0.076 0.000 2.767 130 H HA 0.264 4.827 4.556 0.011 0.000 0.260 130 H C 0.192 175.646 175.328 0.211 0.000 1.172 130 H CA -0.135 55.952 56.048 0.065 0.000 1.048 130 H CB 0.156 29.959 29.762 0.070 0.000 1.697 130 H HN 0.652 nan 8.280 nan 0.000 0.606 131 F N 0.631 120.470 119.950 -0.185 0.000 2.206 131 F HA 0.116 4.650 4.527 0.011 0.000 0.298 131 F C 0.729 176.505 175.800 -0.039 0.000 1.090 131 F CA 0.797 58.624 58.000 -0.288 0.000 1.323 131 F CB 0.703 39.079 39.000 -1.039 0.000 1.028 131 F HN -0.034 nan 8.300 nan 0.000 0.492 132 I N -0.701 119.978 120.570 0.181 0.000 2.722 132 I HA 0.065 4.242 4.170 0.010 0.000 0.292 132 I C -0.646 175.556 176.117 0.141 0.000 1.267 132 I CA -0.926 60.492 61.300 0.196 0.000 1.036 132 I CB 2.226 40.412 38.000 0.309 0.000 1.281 132 I HN -0.293 nan 8.210 nan 0.000 0.423 133 E N 7.527 127.804 120.200 0.128 0.000 2.820 133 E HA -0.057 4.299 4.350 0.010 0.000 0.251 133 E C -1.873 174.784 176.600 0.094 0.000 0.944 133 E CA -0.432 56.027 56.400 0.098 0.000 0.955 133 E CB 0.706 30.461 29.700 0.092 0.000 0.904 133 E HN 0.183 nan 8.360 nan 0.000 0.513 134 P HA -0.223 nan 4.420 nan 0.000 0.215 134 P C 0.825 178.174 177.300 0.081 0.000 1.157 134 P CA 1.440 64.569 63.100 0.048 0.000 0.874 134 P CB 0.157 31.858 31.700 0.002 0.000 0.790 135 K N -0.120 120.326 120.400 0.077 0.000 2.063 135 K HA -0.109 4.217 4.320 0.010 0.000 0.208 135 K C 1.871 178.540 176.600 0.116 0.000 1.048 135 K CA 1.360 57.700 56.287 0.089 0.000 0.928 135 K CB -1.282 31.261 32.500 0.072 0.000 0.713 135 K HN -0.082 nan 8.250 nan 0.000 0.442 136 V N 0.792 120.778 119.914 0.119 0.000 2.427 136 V HA -0.169 3.957 4.120 0.010 0.000 0.248 136 V C 2.235 178.441 176.094 0.187 0.000 1.051 136 V CA 1.394 63.777 62.300 0.137 0.000 1.048 136 V CB -0.376 31.521 31.823 0.123 0.000 0.666 136 V HN 0.366 nan 8.190 nan 0.000 0.456 137 L N 0.049 121.391 121.223 0.198 0.000 2.109 137 L HA -0.114 4.233 4.340 0.010 0.000 0.207 137 L C 2.385 179.406 176.870 0.251 0.000 1.086 137 L CA 1.934 56.933 54.840 0.265 0.000 0.760 137 L CB -0.683 41.548 42.059 0.286 0.000 0.910 137 L HN 0.349 nan 8.230 nan 0.000 0.437 138 K N -0.883 119.626 120.400 0.182 0.000 2.026 138 K HA -0.190 4.136 4.320 0.010 0.000 0.208 138 K C 2.237 178.995 176.600 0.263 0.000 1.048 138 K CA 1.830 58.227 56.287 0.183 0.000 0.929 138 K CB -0.043 32.575 32.500 0.197 0.000 0.713 138 K HN 0.393 nan 8.250 nan 0.000 0.439 139 C N 0.411 119.852 119.300 0.236 0.000 2.413 139 C HA -0.166 4.300 4.460 0.010 0.000 0.277 139 C C 2.445 177.531 174.990 0.159 0.000 1.228 139 C CA 0.844 59.988 59.018 0.211 0.000 1.731 139 C CB -1.091 26.745 27.740 0.160 0.000 2.042 139 C HN 0.613 nan 8.230 nan 0.000 0.468 140 F N 0.938 120.912 119.950 0.040 0.000 2.192 140 F HA -0.213 4.321 4.527 0.011 0.000 0.301 140 F C 1.889 177.598 175.800 -0.152 0.000 1.079 140 F CA 1.974 59.946 58.000 -0.047 0.000 1.303 140 F CB -0.655 38.314 39.000 -0.052 0.000 1.024 140 F HN 0.313 nan 8.300 nan 0.000 0.494 141 F N -0.800 118.838 119.950 -0.520 0.000 2.187 141 F HA -0.035 4.497 4.527 0.009 0.000 0.295 141 F C 1.678 177.017 175.800 -0.769 0.000 1.091 141 F CA 1.391 58.835 58.000 -0.927 0.000 1.308 141 F CB -0.767 37.750 39.000 -0.804 0.000 1.030 141 F HN -0.024 nan 8.300 nan 0.000 0.487 142 W N 0.848 121.973 121.300 -0.291 0.000 2.476 142 W HA -0.073 4.592 4.660 0.008 0.000 0.281 142 W C 2.107 178.476 176.519 -0.249 0.000 1.230 142 W CA 0.628 57.825 57.345 -0.246 0.000 1.287 142 W CB -0.358 29.075 29.460 -0.045 0.000 1.108 142 W HN -0.065 nan 8.180 nan 0.000 0.567 143 D N -0.000 120.344 120.400 -0.093 0.000 2.104 143 D HA -0.249 4.397 4.640 0.010 0.000 0.194 143 D C 2.019 178.128 176.300 -0.318 0.000 0.994 143 D CA 1.582 55.490 54.000 -0.155 0.000 0.830 143 D CB -0.703 40.001 40.800 -0.159 0.000 0.959 143 D HN 0.108 nan 8.370 nan 0.000 0.452 144 M N -0.825 118.387 119.600 -0.646 0.000 2.213 144 M HA -0.154 4.332 4.480 0.010 0.000 0.263 144 M C 1.926 177.905 176.300 -0.534 0.000 1.062 144 M CA 1.100 55.973 55.300 -0.713 0.000 1.105 144 M CB -0.039 31.875 32.600 -1.144 0.000 1.385 144 M HN -0.005 nan 8.290 nan 0.000 0.417 145 F N 0.121 119.675 119.950 -0.661 0.000 2.113 145 F HA -0.164 4.368 4.527 0.008 0.000 0.297 145 F C 1.809 177.510 175.800 -0.165 0.000 1.103 145 F CA 1.606 59.347 58.000 -0.431 0.000 1.248 145 F CB -0.437 38.331 39.000 -0.386 0.000 0.999 145 F HN -0.108 nan 8.300 nan 0.000 0.475 146 V N 0.859 120.798 119.914 0.042 0.000 2.252 146 V HA -0.368 3.758 4.120 0.010 0.000 0.249 146 V C 2.781 178.748 176.094 -0.211 0.000 1.056 146 V CA 1.995 64.276 62.300 -0.032 0.000 1.022 146 V CB -1.785 30.062 31.823 0.041 0.000 0.641 146 V HN 0.487 nan 8.190 nan 0.000 0.445 147 A N -0.143 122.537 122.820 -0.233 0.000 1.892 147 A HA -0.295 4.031 4.320 0.010 0.000 0.218 147 A C 1.992 179.373 177.584 -0.338 0.000 1.188 147 A CA 2.204 54.087 52.037 -0.258 0.000 0.631 147 A CB -0.741 18.108 19.000 -0.251 0.000 0.822 147 A HN 0.553 nan 8.150 nan 0.000 0.447 148 D N -1.009 119.143 120.400 -0.414 0.000 2.310 148 D HA -0.056 4.591 4.640 0.010 0.000 0.212 148 D C 1.792 177.644 176.300 -0.747 0.000 0.965 148 D CA 1.493 55.209 54.000 -0.473 0.000 0.879 148 D CB -0.255 40.298 40.800 -0.412 0.000 0.921 148 D HN 0.439 nan 8.370 nan 0.000 0.510 149 T N 0.748 114.818 114.554 -0.806 0.000 2.851 149 T HA -0.061 4.295 4.350 0.010 0.000 0.262 149 T C 1.838 176.141 174.700 -0.663 0.000 1.043 149 T CA 0.103 61.561 62.100 -1.070 0.000 1.140 149 T CB -0.061 68.445 68.868 -0.604 0.000 0.872 149 T HN 0.036 nan 8.240 nan 0.000 0.446 150 L N 1.144 122.123 121.223 -0.407 0.000 2.083 150 L HA 0.104 4.450 4.340 0.010 0.000 0.209 150 L C 1.856 178.552 176.870 -0.290 0.000 1.083 150 L CA 1.690 56.361 54.840 -0.282 0.000 0.752 150 L CB -0.592 41.342 42.059 -0.208 0.000 0.899 150 L HN 0.252 nan 8.230 nan 0.000 0.433 151 L N -0.663 120.360 121.223 -0.334 0.000 2.509 151 L HA 0.261 4.608 4.340 0.010 0.000 0.222 151 L C 1.184 177.855 176.870 -0.331 0.000 1.123 151 L CA 0.406 55.080 54.840 -0.277 0.000 0.856 151 L CB -0.719 41.193 42.059 -0.246 0.000 0.985 151 L HN 0.469 nan 8.230 nan 0.000 0.456 152 G N 1.704 110.230 108.800 -0.457 0.000 2.353 152 G HA2 -0.295 3.671 3.960 0.010 0.000 0.294 152 G HA3 -0.295 3.671 3.960 0.010 0.000 0.294 152 G C -0.129 174.637 174.900 -0.224 0.000 1.077 152 G CA -0.053 44.799 45.100 -0.413 0.000 1.098 152 G HN 0.348 nan 8.290 nan 0.000 0.511 153 N N 0.304 118.877 118.700 -0.212 0.000 2.405 153 N HA 0.382 5.128 4.740 0.010 0.000 0.260 153 N C 1.208 176.745 175.510 0.046 0.000 1.152 153 N CA -0.847 52.106 53.050 -0.162 0.000 0.948 153 N CB -0.000 38.361 38.487 -0.209 0.000 1.111 153 N HN 0.488 nan 8.380 nan 0.000 0.485 154 F N 0.878 120.857 119.950 0.048 0.000 2.732 154 F HA 0.422 4.961 4.527 0.018 0.000 0.303 154 F C 0.231 176.068 175.800 0.062 0.000 1.110 154 F CA -0.709 57.335 58.000 0.073 0.000 1.355 154 F CB 0.207 39.254 39.000 0.079 0.000 1.081 154 F HN 0.240 nan 8.300 nan 0.000 0.565 155 D N 0.799 121.117 120.400 -0.137 0.000 3.100 155 D HA 0.151 4.797 4.640 0.010 0.000 0.350 155 D C -0.338 175.927 176.300 -0.059 0.000 1.310 155 D CA -0.143 53.850 54.000 -0.012 0.000 0.741 155 D CB 0.141 40.898 40.800 -0.071 0.000 1.248 155 D HN 0.126 nan 8.370 nan 0.000 0.527 156 R N 1.178 121.650 120.500 -0.046 0.000 4.071 156 R HA 0.224 4.570 4.340 0.010 0.000 0.220 156 R C 0.081 176.428 176.300 0.078 0.000 1.614 156 R CA -0.391 55.662 56.100 -0.079 0.000 1.505 156 R CB -0.564 29.654 30.300 -0.135 0.000 1.384 156 R HN 0.365 nan 8.270 nan 0.000 0.758 157 H N -1.339 117.815 119.070 0.140 0.000 2.408 157 H HA 0.268 4.830 4.556 0.010 0.000 0.352 157 H C 0.394 175.876 175.328 0.257 0.000 1.607 157 H CA -0.669 55.489 56.048 0.183 0.000 1.445 157 H CB 0.600 30.440 29.762 0.129 0.000 1.664 157 H HN 0.087 nan 8.280 nan 0.000 0.605 158 N N -0.676 118.287 118.700 0.438 0.000 2.512 158 N HA -0.003 4.743 4.740 0.010 0.000 0.183 158 N C 1.453 177.037 175.510 0.124 0.000 1.073 158 N CA 1.007 54.239 53.050 0.305 0.000 0.911 158 N CB -0.026 38.633 38.487 0.286 0.000 0.964 158 N HN 0.862 nan 8.380 nan 0.000 0.447 159 G N -0.515 108.470 108.800 0.308 0.000 3.126 159 G HA2 -0.024 3.943 3.960 0.010 0.000 0.224 159 G HA3 -0.024 3.943 3.960 0.010 0.000 0.224 159 G C 0.832 175.804 174.900 0.120 0.000 1.142 159 G CA -0.190 45.056 45.100 0.243 0.000 0.759 159 G HN 0.121 nan 8.290 nan 0.000 0.550 160 N N 1.111 119.678 118.700 -0.222 0.000 2.279 160 N HA 0.199 4.945 4.740 0.010 0.000 0.226 160 N C -0.559 174.688 175.510 -0.438 0.000 1.126 160 N CA -0.335 52.470 53.050 -0.409 0.000 0.846 160 N CB 0.268 38.412 38.487 -0.572 0.000 1.050 160 N HN 0.685 nan 8.380 nan 0.000 0.502 161 W N -1.856 119.272 121.300 -0.287 0.000 2.982 161 W HA 0.634 5.300 4.660 0.009 0.000 0.344 161 W C -0.302 176.300 176.519 0.138 0.000 1.215 161 W CA -0.803 56.440 57.345 -0.169 0.000 1.182 161 W CB 0.167 29.543 29.460 -0.139 0.000 1.437 161 W HN -0.061 nan 8.180 nan 0.000 0.570 162 G N 0.182 109.048 108.800 0.110 0.000 2.512 162 G HA2 0.507 4.474 3.960 0.010 0.000 0.181 162 G HA3 0.507 4.474 3.960 0.010 0.000 0.181 162 G C -2.461 172.165 174.900 -0.457 0.000 1.173 162 G CA -0.828 44.136 45.100 -0.226 0.000 0.988 162 G HN 0.528 nan 8.290 nan 0.000 0.485 163 F N -0.695 119.347 119.950 0.154 0.000 2.613 163 F HA 0.798 5.331 4.527 0.010 0.000 0.314 163 F C -0.584 175.323 175.800 0.178 0.000 1.075 163 F CA -0.946 57.148 58.000 0.157 0.000 0.945 163 F CB 2.202 41.343 39.000 0.236 0.000 1.310 163 F HN 0.308 nan 8.300 nan 0.000 0.467 164 L N 2.166 123.581 121.223 0.319 0.000 2.307 164 L HA 0.555 4.901 4.340 0.010 0.000 0.284 164 L C -0.349 176.686 176.870 0.275 0.000 1.023 164 L CA -0.647 54.321 54.840 0.214 0.000 0.810 164 L CB 1.585 43.585 42.059 -0.098 0.000 1.231 164 L HN 0.558 nan 8.230 nan 0.000 0.423 165 R N 2.296 122.909 120.500 0.187 0.000 2.494 165 R HA 0.781 5.128 4.340 0.010 0.000 0.305 165 R C -0.879 175.447 176.300 0.043 0.000 0.959 165 R CA -0.724 55.277 56.100 -0.165 0.000 0.864 165 R CB 1.632 31.644 30.300 -0.481 0.000 1.159 165 R HN 0.746 nan 8.270 nan 0.000 0.446 166 A N 3.008 125.796 122.820 -0.054 0.000 2.396 166 A HA 0.106 4.432 4.320 0.010 0.000 0.279 166 A C 1.249 178.710 177.584 -0.205 0.000 1.165 166 A CA -0.012 51.906 52.037 -0.199 0.000 0.824 166 A CB 0.920 19.800 19.000 -0.199 0.000 1.100 166 A HN 0.966 nan 8.150 nan 0.000 0.516 167 S N 2.731 118.314 115.700 -0.195 0.000 2.393 167 S HA -0.261 4.215 4.470 0.010 0.000 0.234 167 S C 2.184 176.701 174.600 -0.138 0.000 1.064 167 S CA 2.051 60.165 58.200 -0.144 0.000 1.088 167 S CB -0.477 62.648 63.200 -0.125 0.000 0.939 167 S HN 0.896 nan 8.310 nan 0.000 0.448 168 N N 0.746 119.355 118.700 -0.151 0.000 2.055 168 N HA -0.116 4.631 4.740 0.010 0.000 0.200 168 N C 0.554 175.992 175.510 -0.121 0.000 1.037 168 N CA 1.740 54.717 53.050 -0.121 0.000 0.881 168 N CB -0.357 38.058 38.487 -0.119 0.000 1.075 168 N HN 0.449 nan 8.380 nan 0.000 0.470 169 S N -3.327 112.285 115.700 -0.146 0.000 3.958 169 S HA -0.015 4.462 4.470 0.010 0.000 0.632 169 S C -0.263 174.231 174.600 -0.177 0.000 0.679 169 S CA 0.269 58.362 58.200 -0.177 0.000 1.019 169 S CB -0.593 62.519 63.200 -0.147 0.000 0.750 169 S HN 0.530 nan 8.310 nan 0.000 0.653 170 K N -1.040 119.221 120.400 -0.231 0.000 3.364 170 K HA -0.132 4.194 4.320 0.010 0.000 0.444 170 K C -0.283 176.153 176.600 -0.273 0.000 0.351 170 K CA 1.074 57.246 56.287 -0.191 0.000 1.959 170 K CB -0.978 31.456 32.500 -0.111 0.000 0.547 170 K HN 0.554 nan 8.250 nan 0.000 0.423 171 E N 0.016 120.036 120.200 -0.301 0.000 2.244 171 E HA 0.624 4.980 4.350 0.010 0.000 0.266 171 E C -1.409 174.964 176.600 -0.377 0.000 0.914 171 E CA -0.542 55.711 56.400 -0.244 0.000 0.794 171 E CB 0.981 30.643 29.700 -0.064 0.000 1.210 171 E HN 0.131 nan 8.360 nan 0.000 0.414 172 Y N 0.505 120.778 120.300 -0.045 0.000 2.524 172 Y HA 0.403 4.960 4.550 0.011 0.000 0.344 172 Y C 0.241 176.194 175.900 0.088 0.000 1.012 172 Y CA -0.748 57.357 58.100 0.009 0.000 1.068 172 Y CB 1.794 40.215 38.460 -0.064 0.000 1.249 172 Y HN 0.344 nan 8.280 nan 0.000 0.468 173 Q N 1.207 121.172 119.800 0.274 0.000 2.496 173 Q HA 0.674 5.020 4.340 0.010 0.000 0.286 173 Q C -1.337 174.764 176.000 0.168 0.000 1.103 173 Q CA -1.079 54.824 55.803 0.166 0.000 0.813 173 Q CB 2.468 31.221 28.738 0.026 0.000 1.444 173 Q HN 0.637 nan 8.270 nan 0.000 0.443 174 I N 1.493 122.057 120.570 -0.009 0.000 2.529 174 I HA 0.318 4.494 4.170 0.010 0.000 0.284 174 I C 0.258 176.177 176.117 -0.331 0.000 1.082 174 I CA -0.498 60.643 61.300 -0.265 0.000 1.406 174 I CB 1.221 38.862 38.000 -0.599 0.000 1.405 174 I HN 0.741 nan 8.210 nan 0.000 0.548 175 A N 8.184 130.794 122.820 -0.350 0.000 2.351 175 A HA 0.471 4.797 4.320 0.010 0.000 0.257 175 A C -2.291 175.049 177.584 -0.406 0.000 1.087 175 A CA -1.284 50.514 52.037 -0.398 0.000 0.798 175 A CB -0.384 18.425 19.000 -0.318 0.000 1.033 175 A HN 0.439 nan 8.150 nan 0.000 0.488 176 P HA 0.039 nan 4.420 nan 0.000 0.266 176 P C -0.289 176.967 177.300 -0.072 0.000 1.186 176 P CA 0.352 63.281 63.100 -0.285 0.000 0.767 176 P CB 0.126 31.611 31.700 -0.358 0.000 0.820 177 I N 3.449 124.044 120.570 0.042 0.000 2.845 177 I HA -0.039 4.137 4.170 0.010 0.000 0.296 177 I C 0.773 176.973 176.117 0.137 0.000 1.216 177 I CA 0.980 62.310 61.300 0.051 0.000 1.438 177 I CB -0.492 37.493 38.000 -0.025 0.000 1.342 177 I HN 0.346 nan 8.210 nan 0.000 0.577 178 F N 2.960 122.942 119.950 0.054 0.000 2.824 178 F HA 0.497 5.031 4.527 0.012 0.000 0.330 178 F C -0.115 175.708 175.800 0.039 0.000 1.175 178 F CA -1.617 56.442 58.000 0.098 0.000 0.974 178 F CB 0.329 39.493 39.000 0.274 0.000 1.430 178 F HN 0.346 nan 8.300 nan 0.000 0.507 179 D N 0.376 120.907 120.400 0.218 0.000 2.980 179 D HA -0.200 4.446 4.640 0.010 0.000 0.218 179 D C 0.001 176.234 176.300 -0.112 0.000 1.225 179 D CA 0.432 54.456 54.000 0.041 0.000 0.804 179 D CB -0.871 39.960 40.800 0.051 0.000 0.906 179 D HN 0.779 nan 8.370 nan 0.000 0.396 180 C N 1.145 120.397 119.300 -0.080 0.000 2.589 180 C HA 0.427 4.894 4.460 0.010 0.000 0.307 180 C C 2.309 177.238 174.990 -0.103 0.000 1.328 180 C CA -0.071 58.872 59.018 -0.125 0.000 1.742 180 C CB -0.417 27.255 27.740 -0.114 0.000 2.037 180 C HN 0.683 nan 8.230 nan 0.000 0.592 181 G N 0.324 109.081 108.800 -0.072 0.000 2.559 181 G HA2 -0.109 3.858 3.960 0.010 0.000 0.216 181 G HA3 -0.109 3.858 3.960 0.010 0.000 0.216 181 G C 1.406 176.255 174.900 -0.084 0.000 1.126 181 G CA 0.709 45.786 45.100 -0.038 0.000 0.778 181 G HN 0.532 nan 8.290 nan 0.000 0.543 182 S N -0.500 115.063 115.700 -0.229 0.000 2.583 182 S HA 0.255 4.732 4.470 0.010 0.000 0.239 182 S C 0.490 174.740 174.600 -0.584 0.000 0.966 182 S CA -0.640 57.239 58.200 -0.535 0.000 0.973 182 S CB -0.154 62.553 63.200 -0.820 0.000 0.794 182 S HN 0.374 nan 8.310 nan 0.000 0.463 183 C N 0.402 119.542 119.300 -0.266 0.000 2.354 183 C HA 0.533 5.000 4.460 0.010 0.000 0.381 183 C C 0.764 175.707 174.990 -0.078 0.000 1.240 183 C CA -1.096 57.797 59.018 -0.208 0.000 2.089 183 C CB 0.101 27.731 27.740 -0.184 0.000 2.234 183 C HN 0.611 nan 8.230 nan 0.000 0.544 184 L N 0.496 121.643 121.223 -0.125 0.000 3.677 184 L HA -0.214 4.132 4.340 0.010 0.000 0.464 184 L C -0.676 176.371 176.870 0.295 0.000 1.278 184 L CA 0.086 54.958 54.840 0.053 0.000 0.806 184 L CB -2.117 40.026 42.059 0.140 0.000 1.610 184 L HN 0.969 nan 8.230 nan 0.000 0.867 185 Y N -2.682 117.783 120.300 0.274 0.000 2.980 185 Y HA -0.216 4.338 4.550 0.007 0.000 0.199 185 Y C -0.590 175.514 175.900 0.339 0.000 1.319 185 Y CA 0.137 58.447 58.100 0.350 0.000 0.877 185 Y CB -1.447 37.266 38.460 0.423 0.000 1.259 185 Y HN 0.350 nan 8.280 nan 0.000 0.437 186 P HA -0.237 nan 4.420 nan 0.000 0.218 186 P C 1.263 178.737 177.300 0.290 0.000 1.148 186 P CA 1.876 65.174 63.100 0.330 0.000 0.822 186 P CB 0.186 32.074 31.700 0.314 0.000 0.784 187 Q N -0.431 119.542 119.800 0.290 0.000 2.466 187 Q HA 0.162 4.509 4.340 0.010 0.000 0.210 187 Q C 0.458 176.552 176.000 0.156 0.000 0.961 187 Q CA 0.191 56.111 55.803 0.196 0.000 0.953 187 Q CB -0.506 28.319 28.738 0.146 0.000 1.011 187 Q HN 0.058 nan 8.270 nan 0.000 0.516 188 A N 2.307 125.230 122.820 0.172 0.000 2.289 188 A HA 0.435 4.761 4.320 0.010 0.000 0.298 188 A C -0.589 177.003 177.584 0.013 0.000 1.208 188 A CA -0.562 51.472 52.037 -0.005 0.000 0.845 188 A CB 0.390 19.246 19.000 -0.240 0.000 1.125 188 A HN 0.434 nan 8.150 nan 0.000 0.517 189 D N 0.883 121.252 120.400 -0.050 0.000 2.506 189 D HA 0.338 4.984 4.640 0.010 0.000 0.254 189 D C -0.023 176.226 176.300 -0.086 0.000 1.089 189 D CA -0.636 53.358 54.000 -0.011 0.000 1.050 189 D CB 0.367 41.174 40.800 0.011 0.000 1.221 189 D HN 0.225 nan 8.370 nan 0.000 0.589 190 D N -0.663 119.716 120.400 -0.036 0.000 2.221 190 D HA -0.111 4.536 4.640 0.010 0.000 0.204 190 D C 1.959 178.203 176.300 -0.093 0.000 0.982 190 D CA 0.691 54.655 54.000 -0.061 0.000 0.857 190 D CB -0.025 40.763 40.800 -0.019 0.000 0.934 190 D HN 0.202 nan 8.370 nan 0.000 0.475 191 V N 0.433 120.303 119.914 -0.074 0.000 2.270 191 V HA -0.207 3.919 4.120 0.010 0.000 0.245 191 V C 2.669 178.702 176.094 -0.102 0.000 1.043 191 V CA 1.025 63.285 62.300 -0.065 0.000 1.014 191 V CB -0.462 31.340 31.823 -0.035 0.000 0.645 191 V HN 0.055 nan 8.190 nan 0.000 0.447 192 V N -0.531 119.301 119.914 -0.137 0.000 2.380 192 V HA -0.333 3.793 4.120 0.010 0.000 0.251 192 V C 2.493 178.390 176.094 -0.329 0.000 1.063 192 V CA 2.303 64.488 62.300 -0.192 0.000 1.055 192 V CB -1.014 30.691 31.823 -0.197 0.000 0.657 192 V HN 0.676 nan 8.190 nan 0.000 0.455 193 C N -0.672 118.345 119.300 -0.472 0.000 2.446 193 C HA -0.133 4.333 4.460 0.010 0.000 0.277 193 C C 2.835 177.715 174.990 -0.182 0.000 1.275 193 C CA 1.028 59.708 59.018 -0.563 0.000 1.727 193 C CB -0.874 26.523 27.740 -0.571 0.000 2.010 193 C HN 0.622 nan 8.230 nan 0.000 0.486 194 Q N 2.000 121.723 119.800 -0.127 0.000 2.124 194 Q HA -0.181 4.165 4.340 0.010 0.000 0.202 194 Q C 2.173 178.150 176.000 -0.039 0.000 0.977 194 Q CA 1.981 57.751 55.803 -0.055 0.000 0.850 194 Q CB -0.416 28.295 28.738 -0.045 0.000 0.901 194 Q HN 0.707 nan 8.270 nan 0.000 0.429 195 K N -0.850 119.516 120.400 -0.057 0.000 2.001 195 K HA -0.104 4.222 4.320 0.010 0.000 0.208 195 K C 1.864 178.456 176.600 -0.014 0.000 1.048 195 K CA 1.556 57.824 56.287 -0.031 0.000 0.932 195 K CB -0.219 32.260 32.500 -0.035 0.000 0.715 195 K HN 0.159 nan 8.250 nan 0.000 0.437 196 V N 1.830 121.733 119.914 -0.018 0.000 2.343 196 V HA -0.228 3.899 4.120 0.010 0.000 0.247 196 V C 2.279 178.399 176.094 0.045 0.000 1.051 196 V CA 1.606 63.928 62.300 0.036 0.000 1.036 196 V CB -0.328 31.578 31.823 0.138 0.000 0.654 196 V HN 0.333 nan 8.190 nan 0.000 0.451 197 L N -0.416 120.839 121.223 0.053 0.000 2.362 197 L HA -0.084 4.262 4.340 0.010 0.000 0.219 197 L C 2.327 179.207 176.870 0.017 0.000 1.134 197 L CA 1.070 55.935 54.840 0.041 0.000 0.807 197 L CB -0.347 41.742 42.059 0.050 0.000 0.927 197 L HN 0.311 nan 8.230 nan 0.000 0.447 198 S N -1.138 114.568 115.700 0.010 0.000 2.412 198 S HA 0.012 4.488 4.470 0.010 0.000 0.223 198 S C 0.964 175.568 174.600 0.006 0.000 1.048 198 S CA 0.134 58.337 58.200 0.005 0.000 0.954 198 S CB -0.090 63.111 63.200 0.002 0.000 0.840 198 S HN 0.284 nan 8.310 nan 0.000 0.503 199 N N 1.509 120.214 118.700 0.008 0.000 2.589 199 N HA 0.291 5.037 4.740 0.010 0.000 0.232 199 N C 0.388 175.905 175.510 0.011 0.000 1.015 199 N CA -0.221 52.835 53.050 0.010 0.000 0.931 199 N CB 0.313 38.808 38.487 0.014 0.000 1.150 199 N HN 0.245 nan 8.380 nan 0.000 0.512 200 I N 2.169 122.744 120.570 0.009 0.000 2.423 200 I HA -0.262 3.914 4.170 0.010 0.000 0.254 200 I C 0.572 176.698 176.117 0.015 0.000 1.151 200 I CA 1.310 62.614 61.300 0.008 0.000 1.421 200 I CB 0.306 38.311 38.000 0.008 0.000 1.079 200 I HN 0.410 nan 8.210 nan 0.000 0.431 201 D N 0.540 120.952 120.400 0.020 0.000 2.178 201 D HA -0.237 4.409 4.640 0.010 0.000 0.201 201 D C 2.027 178.348 176.300 0.036 0.000 0.980 201 D CA 1.059 55.077 54.000 0.030 0.000 0.842 201 D CB -0.074 40.743 40.800 0.029 0.000 0.948 201 D HN 0.354 nan 8.370 nan 0.000 0.472 202 E N 0.030 120.247 120.200 0.029 0.000 2.216 202 E HA -0.001 4.355 4.350 0.010 0.000 0.192 202 E C 1.939 178.536 176.600 -0.005 0.000 0.988 202 E CA 0.144 56.564 56.400 0.033 0.000 0.834 202 E CB -0.111 29.610 29.700 0.035 0.000 0.772 202 E HN 0.317 nan 8.360 nan 0.000 0.479 203 L N 0.090 121.302 121.223 -0.019 0.000 2.072 203 L HA -0.107 4.240 4.340 0.010 0.000 0.205 203 L C 1.591 178.410 176.870 -0.085 0.000 1.079 203 L CA 1.326 56.125 54.840 -0.068 0.000 0.752 203 L CB -0.264 41.761 42.059 -0.057 0.000 0.906 203 L HN 0.067 nan 8.230 nan 0.000 0.436 204 N N 0.748 119.442 118.700 -0.011 0.000 2.223 204 N HA -0.144 4.602 4.740 0.010 0.000 0.185 204 N C 1.839 177.386 175.510 0.062 0.000 1.016 204 N CA 1.450 54.544 53.050 0.074 0.000 0.863 204 N CB -0.417 38.166 38.487 0.161 0.000 0.983 204 N HN 0.543 nan 8.380 nan 0.000 0.429 205 A N 0.760 123.580 122.820 -0.000 0.000 1.972 205 A HA -0.069 4.258 4.320 0.010 0.000 0.219 205 A C 2.052 179.370 177.584 -0.443 0.000 1.169 205 A CA 1.177 53.185 52.037 -0.049 0.000 0.635 205 A CB -0.282 18.772 19.000 0.089 0.000 0.810 205 A HN 0.219 nan 8.150 nan 0.000 0.446 206 R N -0.780 119.455 120.500 -0.441 0.000 2.310 206 R HA 0.235 4.581 4.340 0.010 0.000 0.202 206 R C 1.008 177.186 176.300 -0.204 0.000 0.933 206 R CA 0.122 55.933 56.100 -0.483 0.000 1.054 206 R CB 0.115 30.220 30.300 -0.326 0.000 0.985 206 R HN 0.452 nan 8.270 nan 0.000 0.489 207 I N -1.558 118.867 120.570 -0.243 0.000 3.132 207 I HA -0.031 4.145 4.170 0.010 0.000 0.255 207 I C 1.174 177.084 176.117 -0.345 0.000 1.118 207 I CA 1.085 62.176 61.300 -0.348 0.000 1.463 207 I CB -0.673 36.952 38.000 -0.626 0.000 1.356 207 I HN 0.072 nan 8.210 nan 0.000 0.463 208 Y N 1.348 121.610 120.300 -0.063 0.000 2.517 208 Y HA 0.092 4.646 4.550 0.006 0.000 0.281 208 Y C 2.004 177.956 175.900 0.086 0.000 1.125 208 Y CA 0.694 58.781 58.100 -0.021 0.000 1.283 208 Y CB -0.436 37.946 38.460 -0.130 0.000 1.042 208 Y HN 0.292 nan 8.280 nan 0.000 0.547 209 N N -1.003 117.816 118.700 0.200 0.000 2.516 209 N HA 0.173 4.920 4.740 0.010 0.000 0.197 209 N C -0.730 175.027 175.510 0.411 0.000 1.064 209 N CA 0.201 53.430 53.050 0.298 0.000 0.866 209 N CB 0.661 39.371 38.487 0.372 0.000 1.255 209 N HN 0.180 nan 8.380 nan 0.000 0.447 210 F N -1.588 118.458 119.950 0.159 0.000 2.703 210 F HA 0.593 5.131 4.527 0.018 0.000 0.308 210 F C -3.389 172.531 175.800 0.201 0.000 1.126 210 F CA -2.545 55.547 58.000 0.154 0.000 0.959 210 F CB 0.708 39.769 39.000 0.101 0.000 1.297 210 F HN -0.280 nan 8.300 nan 0.000 0.441 211 P HA 0.244 nan 4.420 nan 0.000 0.272 211 P C -1.386 176.131 177.300 0.361 0.000 1.230 211 P CA -0.112 63.207 63.100 0.364 0.000 0.788 211 P CB 0.754 32.645 31.700 0.317 0.000 0.949 212 Q N -0.019 119.944 119.800 0.273 0.000 2.301 212 Q HA 0.409 4.756 4.340 0.010 0.000 0.267 212 Q C -0.085 175.870 176.000 -0.075 0.000 1.035 212 Q CA -0.868 54.978 55.803 0.072 0.000 0.856 212 Q CB 1.706 30.486 28.738 0.069 0.000 1.337 212 Q HN 0.352 nan 8.270 nan 0.000 0.450 213 S N 0.900 116.252 115.700 -0.580 0.000 2.552 213 S HA -0.034 4.442 4.470 0.010 0.000 0.289 213 S C 1.004 175.543 174.600 -0.100 0.000 1.304 213 S CA -0.245 57.686 58.200 -0.449 0.000 1.063 213 S CB 0.242 63.067 63.200 -0.625 0.000 0.848 213 S HN 0.612 nan 8.310 nan 0.000 0.499 214 I N 5.564 126.143 120.570 0.016 0.000 2.700 214 I HA 0.062 4.238 4.170 0.010 0.000 0.261 214 I C 0.592 176.744 176.117 0.058 0.000 1.219 214 I CA 0.852 62.199 61.300 0.079 0.000 1.463 214 I CB -0.249 37.836 38.000 0.142 0.000 1.092 214 I HN 0.623 nan 8.210 nan 0.000 0.452 215 L N 1.199 122.438 121.223 0.026 0.000 2.467 215 L HA 0.095 4.441 4.340 0.010 0.000 0.270 215 L C 0.303 177.167 176.870 -0.010 0.000 1.205 215 L CA 0.433 55.287 54.840 0.024 0.000 0.828 215 L CB 0.069 42.135 42.059 0.011 0.000 1.101 215 L HN 0.022 nan 8.230 nan 0.000 0.479 216 K N 0.737 121.140 120.400 0.004 0.000 2.371 216 K HA 0.313 4.639 4.320 0.010 0.000 0.251 216 K C -1.147 175.456 176.600 0.006 0.000 0.934 216 K CA -0.962 55.329 56.287 0.007 0.000 0.798 216 K CB 1.819 34.334 32.500 0.026 0.000 1.204 216 K HN 0.566 nan 8.250 nan 0.000 0.427 217 D N 0.147 120.559 120.400 0.019 0.000 2.414 217 D HA 0.023 4.669 4.640 0.010 0.000 0.251 217 D C 0.182 176.505 176.300 0.038 0.000 1.252 217 D CA -0.297 53.728 54.000 0.041 0.000 0.999 217 D CB 0.505 41.346 40.800 0.068 0.000 1.093 217 D HN 0.327 nan 8.370 nan 0.000 0.515 218 D N -1.299 119.127 120.400 0.043 0.000 2.378 218 D HA -0.082 4.565 4.640 0.010 0.000 0.222 218 D C 0.562 176.879 176.300 0.027 0.000 0.980 218 D CA 0.636 54.655 54.000 0.032 0.000 0.907 218 D CB -0.461 40.359 40.800 0.032 0.000 0.899 218 D HN 0.455 nan 8.370 nan 0.000 0.527 219 N N 0.187 118.907 118.700 0.033 0.000 2.336 219 N HA -0.049 4.698 4.740 0.010 0.000 0.189 219 N C -0.175 175.351 175.510 0.026 0.000 1.113 219 N CA 0.004 53.071 53.050 0.029 0.000 0.858 219 N CB 0.533 39.041 38.487 0.034 0.000 0.970 219 N HN -0.136 nan 8.380 nan 0.000 0.471 220 D N 0.573 120.989 120.400 0.026 0.000 3.099 220 D HA -0.142 4.504 4.640 0.010 0.000 0.213 220 D C -0.510 175.806 176.300 0.026 0.000 1.121 220 D CA 0.954 54.968 54.000 0.024 0.000 0.951 220 D CB -0.880 39.932 40.800 0.019 0.000 1.102 220 D HN 0.505 nan 8.370 nan 0.000 0.423 221 K N 0.192 120.610 120.400 0.031 0.000 2.118 221 K HA 0.530 4.856 4.320 0.010 0.000 0.254 221 K C 0.133 176.751 176.600 0.029 0.000 0.961 221 K CA -0.935 55.372 56.287 0.032 0.000 0.876 221 K CB 1.630 34.154 32.500 0.040 0.000 1.077 221 K HN -0.112 nan 8.250 nan 0.000 0.440 222 K N 1.599 122.015 120.400 0.026 0.000 2.436 222 K HA 0.092 4.418 4.320 0.010 0.000 0.275 222 K C 0.080 176.679 176.600 -0.002 0.000 0.999 222 K CA -0.102 56.190 56.287 0.010 0.000 0.980 222 K CB 0.383 32.893 32.500 0.016 0.000 0.919 222 K HN 0.476 nan 8.250 nan 0.000 0.484 223 I N 3.268 123.805 120.570 -0.055 0.000 2.452 223 I HA -0.056 4.120 4.170 0.010 0.000 0.287 223 I C 0.713 176.781 176.117 -0.082 0.000 1.079 223 I CA -0.180 61.078 61.300 -0.070 0.000 1.387 223 I CB 0.402 38.282 38.000 -0.199 0.000 1.404 223 I HN 0.585 nan 8.210 nan 0.000 0.522 224 N N 5.974 124.710 118.700 0.059 0.000 2.442 224 N HA -0.008 4.738 4.740 0.010 0.000 0.265 224 N C 0.588 176.222 175.510 0.205 0.000 1.138 224 N CA 0.037 53.161 53.050 0.123 0.000 0.956 224 N CB 0.806 39.419 38.487 0.210 0.000 1.067 224 N HN 0.357 nan 8.380 nan 0.000 0.474 225 Y N 3.547 123.970 120.300 0.206 0.000 2.128 225 Y HA -0.272 4.285 4.550 0.012 0.000 0.284 225 Y C 1.970 178.014 175.900 0.241 0.000 1.154 225 Y CA 1.668 59.879 58.100 0.185 0.000 1.149 225 Y CB -0.736 37.749 38.460 0.043 0.000 0.976 225 Y HN 0.698 nan 8.280 nan 0.000 0.505 226 Y N 1.055 121.539 120.300 0.306 0.000 2.133 226 Y HA -0.219 4.335 4.550 0.008 0.000 0.287 226 Y C 2.052 178.095 175.900 0.240 0.000 1.134 226 Y CA 1.920 60.163 58.100 0.239 0.000 1.133 226 Y CB -0.526 38.081 38.460 0.244 0.000 0.987 226 Y HN 0.073 nan 8.280 nan 0.000 0.502 227 D N -0.060 120.458 120.400 0.198 0.000 2.104 227 D HA -0.232 4.414 4.640 0.010 0.000 0.194 227 D C 2.027 178.349 176.300 0.037 0.000 0.994 227 D CA 1.726 55.771 54.000 0.075 0.000 0.830 227 D CB -0.965 39.962 40.800 0.213 0.000 0.959 227 D HN 0.441 nan 8.370 nan 0.000 0.452 228 F N 1.728 121.710 119.950 0.052 0.000 2.075 228 F HA -0.162 4.371 4.527 0.009 0.000 0.297 228 F C 1.755 177.579 175.800 0.039 0.000 1.113 228 F CA 1.045 59.089 58.000 0.072 0.000 1.218 228 F CB -0.108 38.992 39.000 0.167 0.000 0.984 228 F HN -0.054 nan 8.300 nan 0.000 0.472 229 L N -0.439 120.858 121.223 0.124 0.000 2.591 229 L HA 0.236 4.582 4.340 0.010 0.000 0.228 229 L C 1.568 178.338 176.870 -0.166 0.000 1.133 229 L CA 1.268 56.078 54.840 -0.050 0.000 0.880 229 L CB -2.390 39.823 42.059 0.257 0.000 1.033 229 L HN 0.292 nan 8.230 nan 0.000 0.450 230 T N -4.552 109.851 114.554 -0.252 0.000 3.122 230 T HA 0.223 4.579 4.350 0.010 0.000 0.250 230 T C 1.232 175.781 174.700 -0.251 0.000 1.067 230 T CA 0.322 62.247 62.100 -0.291 0.000 0.966 230 T CB 0.015 68.595 68.868 -0.479 0.000 1.002 230 T HN 0.531 nan 8.240 nan 0.000 0.542 231 Q N 0.013 119.650 119.800 -0.272 0.000 2.215 231 Q HA 0.213 4.559 4.340 0.010 0.000 0.257 231 Q C 0.662 176.478 176.000 -0.307 0.000 0.792 231 Q CA -0.071 55.591 55.803 -0.234 0.000 0.958 231 Q CB 0.906 29.547 28.738 -0.161 0.000 1.158 231 Q HN 0.434 nan 8.270 nan 0.000 0.490 232 T N 0.925 115.171 114.554 -0.513 0.000 2.937 232 T HA 0.007 4.363 4.350 0.010 0.000 0.316 232 T C 0.663 175.142 174.700 -0.369 0.000 1.079 232 T CA 0.445 62.180 62.100 -0.609 0.000 1.131 232 T CB 0.268 68.496 68.868 -1.068 0.000 1.000 232 T HN 0.172 nan 8.240 nan 0.000 0.549 233 N N 2.929 121.459 118.700 -0.284 0.000 2.177 233 N HA 0.029 4.775 4.740 0.010 0.000 0.218 233 N C -0.085 175.300 175.510 -0.208 0.000 1.182 233 N CA -0.247 52.678 53.050 -0.209 0.000 0.882 233 N CB 0.089 38.492 38.487 -0.141 0.000 1.052 233 N HN 0.550 nan 8.380 nan 0.000 0.519 234 N N 2.545 121.085 118.700 -0.265 0.000 2.423 234 N HA -0.067 4.679 4.740 0.010 0.000 0.275 234 N C 1.136 176.450 175.510 -0.326 0.000 1.283 234 N CA 0.379 53.272 53.050 -0.263 0.000 0.932 234 N CB 0.827 39.138 38.487 -0.293 0.000 1.185 234 N HN 0.163 nan 8.380 nan 0.000 0.483 235 K N 3.566 123.836 120.400 -0.217 0.000 2.103 235 K HA -0.172 4.155 4.320 0.010 0.000 0.207 235 K C 0.443 176.901 176.600 -0.236 0.000 1.048 235 K CA 1.441 57.615 56.287 -0.188 0.000 0.930 235 K CB 0.166 32.600 32.500 -0.110 0.000 0.716 235 K HN 0.528 nan 8.250 nan 0.000 0.444 236 D N 0.579 120.813 120.400 -0.276 0.000 2.144 236 D HA -0.182 4.464 4.640 0.010 0.000 0.199 236 D C 2.050 177.959 176.300 -0.653 0.000 0.984 236 D CA 1.100 54.914 54.000 -0.310 0.000 0.834 236 D CB -0.506 40.225 40.800 -0.115 0.000 0.955 236 D HN 0.338 nan 8.370 nan 0.000 0.465 237 C N 0.742 119.348 119.300 -1.156 0.000 2.453 237 C HA -0.057 4.409 4.460 0.010 0.000 0.277 237 C C 2.918 177.652 174.990 -0.427 0.000 1.262 237 C CA 0.237 58.566 59.018 -1.148 0.000 1.718 237 C CB -1.230 25.700 27.740 -1.350 0.000 2.031 237 C HN 0.263 nan 8.230 nan 0.000 0.480 238 L N 0.769 121.778 121.223 -0.357 0.000 2.042 238 L HA -0.156 4.190 4.340 0.010 0.000 0.210 238 L C 2.322 179.119 176.870 -0.120 0.000 1.076 238 L CA 2.035 56.755 54.840 -0.200 0.000 0.749 238 L CB -0.820 41.121 42.059 -0.196 0.000 0.893 238 L HN 0.325 nan 8.230 nan 0.000 0.432 239 D N -0.066 120.258 120.400 -0.126 0.000 2.178 239 D HA -0.137 4.510 4.640 0.010 0.000 0.201 239 D C 2.179 178.474 176.300 -0.009 0.000 0.980 239 D CA 1.352 55.319 54.000 -0.055 0.000 0.842 239 D CB -0.006 40.767 40.800 -0.045 0.000 0.948 239 D HN 0.331 nan 8.370 nan 0.000 0.472 240 A N 0.419 123.235 122.820 -0.007 0.000 1.929 240 A HA -0.049 4.278 4.320 0.010 0.000 0.216 240 A C 2.227 179.850 177.584 0.064 0.000 1.176 240 A CA 0.493 52.564 52.037 0.057 0.000 0.628 240 A CB -0.673 18.408 19.000 0.134 0.000 0.816 240 A HN 0.227 nan 8.150 nan 0.000 0.444 241 L N -0.438 120.820 121.223 0.059 0.000 2.042 241 L HA -0.190 4.156 4.340 0.010 0.000 0.210 241 L C 2.426 179.386 176.870 0.150 0.000 1.076 241 L CA 1.462 56.362 54.840 0.101 0.000 0.749 241 L CB -0.315 41.791 42.059 0.078 0.000 0.893 241 L HN 0.432 nan 8.230 nan 0.000 0.432 242 L N -1.071 120.219 121.223 0.111 0.000 2.141 242 L HA -0.181 4.165 4.340 0.010 0.000 0.209 242 L C 2.713 179.657 176.870 0.123 0.000 1.094 242 L CA 0.947 55.871 54.840 0.141 0.000 0.763 242 L CB -0.384 41.712 42.059 0.061 0.000 0.908 242 L HN 0.233 nan 8.230 nan 0.000 0.437 243 R N -0.438 120.111 120.500 0.081 0.000 2.075 243 R HA -0.011 4.335 4.340 0.010 0.000 0.226 243 R C 2.127 178.457 176.300 0.050 0.000 1.114 243 R CA 0.828 56.964 56.100 0.059 0.000 0.972 243 R CB -0.032 30.294 30.300 0.044 0.000 0.869 243 R HN 0.196 nan 8.270 nan 0.000 0.437 244 I N 0.015 120.615 120.570 0.051 0.000 2.500 244 I HA -0.190 3.987 4.170 0.010 0.000 0.252 244 I C 2.082 178.198 176.117 -0.002 0.000 1.142 244 I CA 0.907 62.215 61.300 0.013 0.000 1.451 244 I CB -0.942 37.058 38.000 0.001 0.000 1.093 244 I HN 0.100 nan 8.210 nan 0.000 0.430 245 Y N 3.218 123.453 120.300 -0.108 0.000 2.040 245 Y HA -0.217 4.339 4.550 0.010 0.000 0.275 245 Y C -0.546 175.242 175.900 -0.186 0.000 1.171 245 Y CA 2.431 60.395 58.100 -0.228 0.000 1.123 245 Y CB -1.806 36.332 38.460 -0.536 0.000 0.963 245 Y HN 0.148 nan 8.280 nan 0.000 0.493 246 P HA -0.071 nan 4.420 nan 0.000 0.234 246 P C 0.633 177.852 177.300 -0.134 0.000 1.167 246 P CA 1.582 64.619 63.100 -0.105 0.000 0.763 246 P CB -0.037 31.669 31.700 0.010 0.000 0.835 247 R N -0.832 119.590 120.500 -0.130 0.000 2.334 247 R HA 0.220 4.566 4.340 0.010 0.000 0.216 247 R C 0.561 176.772 176.300 -0.147 0.000 0.905 247 R CA -0.097 55.938 56.100 -0.108 0.000 1.064 247 R CB 0.026 30.282 30.300 -0.075 0.000 1.046 247 R HN 0.239 nan 8.270 nan 0.000 0.508 248 I N 2.243 122.673 120.570 -0.233 0.000 2.363 248 I HA 0.025 4.202 4.170 0.010 0.000 0.292 248 I C -0.270 175.719 176.117 -0.213 0.000 1.075 248 I CA -0.004 61.148 61.300 -0.246 0.000 1.333 248 I CB 0.397 38.184 38.000 -0.356 0.000 1.415 248 I HN -0.129 nan 8.210 nan 0.000 0.502 249 D N 7.955 128.268 120.400 -0.145 0.000 2.446 249 D HA 0.230 4.876 4.640 0.010 0.000 0.251 249 D C 0.672 176.924 176.300 -0.080 0.000 1.137 249 D CA -0.513 53.427 54.000 -0.101 0.000 0.890 249 D CB 1.120 41.877 40.800 -0.071 0.000 1.071 249 D HN 0.314 nan 8.370 nan 0.000 0.528 250 M N 2.269 121.830 119.600 -0.065 0.000 2.630 250 M HA -0.018 4.468 4.480 0.010 0.000 0.254 250 M C 1.176 177.528 176.300 0.086 0.000 1.092 250 M CA 0.449 55.726 55.300 -0.038 0.000 1.087 250 M CB -0.750 31.865 32.600 0.026 0.000 1.453 250 M HN 0.320 nan 8.290 nan 0.000 0.509 251 N N 1.092 119.825 118.700 0.056 0.000 2.182 251 N HA -0.123 4.623 4.740 0.010 0.000 0.186 251 N C 1.562 177.108 175.510 0.060 0.000 1.036 251 N CA 1.144 54.241 53.050 0.079 0.000 0.850 251 N CB 0.041 38.548 38.487 0.034 0.000 1.010 251 N HN 0.066 nan 8.380 nan 0.000 0.432 252 K N 0.871 121.282 120.400 0.017 0.000 2.113 252 K HA -0.031 4.295 4.320 0.010 0.000 0.208 252 K C 1.683 178.287 176.600 0.006 0.000 1.047 252 K CA 1.214 57.508 56.287 0.011 0.000 0.928 252 K CB -0.453 32.043 32.500 -0.007 0.000 0.716 252 K HN 0.286 nan 8.250 nan 0.000 0.446 253 I N -0.241 120.311 120.570 -0.031 0.000 2.133 253 I HA -0.272 3.904 4.170 0.010 0.000 0.238 253 I C 1.966 178.055 176.117 -0.047 0.000 1.074 253 I CA 1.727 62.974 61.300 -0.088 0.000 1.342 253 I CB -0.386 37.497 38.000 -0.196 0.000 1.053 253 I HN 0.324 nan 8.210 nan 0.000 0.404 254 H N -0.397 118.721 119.070 0.079 0.000 2.456 254 H HA -0.102 4.460 4.556 0.010 0.000 0.296 254 H C 2.462 177.912 175.328 0.203 0.000 1.079 254 H CA 1.357 57.528 56.048 0.205 0.000 1.322 254 H CB 0.122 29.977 29.762 0.155 0.000 1.388 254 H HN 0.194 nan 8.280 nan 0.000 0.538 255 S N -0.219 115.602 115.700 0.202 0.000 2.377 255 S HA -0.060 4.417 4.470 0.010 0.000 0.223 255 S C 2.129 176.785 174.600 0.094 0.000 1.030 255 S CA 0.527 58.807 58.200 0.133 0.000 0.970 255 S CB -0.012 63.235 63.200 0.078 0.000 0.830 255 S HN 0.290 nan 8.310 nan 0.000 0.473 256 I N 1.678 122.281 120.570 0.055 0.000 2.185 256 I HA -0.259 3.917 4.170 0.010 0.000 0.246 256 I C 1.928 178.077 176.117 0.054 0.000 1.088 256 I CA 1.322 62.629 61.300 0.012 0.000 1.347 256 I CB -0.349 37.638 38.000 -0.022 0.000 1.041 256 I HN 0.296 nan 8.210 nan 0.000 0.415 257 I N -0.015 120.587 120.570 0.054 0.000 2.163 257 I HA -0.283 3.894 4.170 0.010 0.000 0.240 257 I C 2.166 178.316 176.117 0.055 0.000 1.081 257 I CA 1.293 62.602 61.300 0.015 0.000 1.353 257 I CB -0.651 37.233 38.000 -0.193 0.000 1.054 257 I HN 0.228 nan 8.210 nan 0.000 0.407 258 D N 1.285 121.768 120.400 0.138 0.000 2.116 258 D HA -0.175 4.472 4.640 0.010 0.000 0.193 258 D C 1.436 177.780 176.300 0.073 0.000 0.998 258 D CA 1.317 55.404 54.000 0.145 0.000 0.836 258 D CB -0.427 40.469 40.800 0.161 0.000 0.951 258 D HN 0.356 nan 8.370 nan 0.000 0.449 259 N N 0.432 119.171 118.700 0.064 0.000 2.434 259 N HA -0.025 4.721 4.740 0.010 0.000 0.196 259 N C -0.206 175.320 175.510 0.027 0.000 1.183 259 N CA 0.236 53.306 53.050 0.034 0.000 0.849 259 N CB 0.350 38.857 38.487 0.033 0.000 0.992 259 N HN 0.033 nan 8.380 nan 0.000 0.460 260 T N 2.956 117.539 114.554 0.048 0.000 2.794 260 T HA 0.228 4.585 4.350 0.010 0.000 0.296 260 T C -2.095 172.578 174.700 -0.045 0.000 0.949 260 T CA -0.963 61.148 62.100 0.019 0.000 1.101 260 T CB 1.434 70.373 68.868 0.119 0.000 0.905 260 T HN 0.047 nan 8.240 nan 0.000 0.516 261 P HA 0.272 nan 4.420 nan 0.000 0.271 261 P C 0.530 177.839 177.300 0.016 0.000 1.244 261 P CA -0.359 62.603 63.100 -0.230 0.000 0.793 261 P CB 0.187 31.603 31.700 -0.474 0.000 0.984 262 F N -4.809 115.144 119.950 0.005 0.000 2.641 262 F HA -0.313 4.220 4.527 0.010 0.000 0.588 262 F C 1.142 176.827 175.800 -0.190 0.000 0.500 262 F CA 1.089 59.078 58.000 -0.019 0.000 0.716 262 F CB -1.857 37.236 39.000 0.156 0.000 1.601 262 F HN 0.279 nan 8.300 nan 0.000 0.254 263 M N 2.361 121.876 119.600 -0.142 0.000 2.252 263 M HA 0.208 4.695 4.480 0.010 0.000 0.329 263 M C 0.824 177.045 176.300 -0.132 0.000 1.101 263 M CA 0.699 55.797 55.300 -0.336 0.000 1.117 263 M CB 0.655 33.056 32.600 -0.332 0.000 1.563 263 M HN 0.342 nan 8.290 nan 0.000 0.445 264 S N 3.194 118.835 115.700 -0.099 0.000 2.632 264 S HA 0.222 4.698 4.470 0.010 0.000 0.271 264 S C 0.592 175.215 174.600 0.037 0.000 1.260 264 S CA -0.764 57.427 58.200 -0.014 0.000 1.010 264 S CB 1.124 64.324 63.200 -0.000 0.000 0.965 264 S HN 0.764 nan 8.310 nan 0.000 0.534 265 E N 0.449 120.671 120.200 0.036 0.000 2.347 265 E HA -0.038 4.319 4.350 0.010 0.000 0.196 265 E C 1.417 178.062 176.600 0.075 0.000 1.008 265 E CA 0.409 56.843 56.400 0.057 0.000 0.852 265 E CB -0.377 29.347 29.700 0.040 0.000 0.783 265 E HN 0.727 nan 8.360 nan 0.000 0.505 266 I N -0.341 120.267 120.570 0.063 0.000 2.584 266 I HA -0.130 4.047 4.170 0.010 0.000 0.255 266 I C 2.135 178.300 176.117 0.080 0.000 1.145 266 I CA 1.151 62.484 61.300 0.055 0.000 1.462 266 I CB -0.081 37.927 38.000 0.013 0.000 1.102 266 I HN 0.001 nan 8.210 nan 0.000 0.433 267 H N 0.156 119.234 119.070 0.013 0.000 2.403 267 H HA 0.003 4.565 4.556 0.011 0.000 0.298 267 H C 2.155 177.537 175.328 0.090 0.000 1.059 267 H CA 1.433 57.508 56.048 0.045 0.000 1.363 267 H CB 0.257 29.990 29.762 -0.049 0.000 1.410 267 H HN 0.159 nan 8.280 nan 0.000 0.528 268 K N 0.141 120.651 120.400 0.183 0.000 2.026 268 K HA -0.182 4.144 4.320 0.010 0.000 0.208 268 K C 2.104 178.738 176.600 0.056 0.000 1.048 268 K CA 1.527 57.848 56.287 0.056 0.000 0.929 268 K CB 0.005 32.543 32.500 0.063 0.000 0.713 268 K HN 0.203 nan 8.250 nan 0.000 0.439 269 E N 0.754 121.068 120.200 0.190 0.000 2.209 269 E HA -0.208 4.148 4.350 0.010 0.000 0.196 269 E C 1.602 178.301 176.600 0.164 0.000 0.993 269 E CA 1.098 57.638 56.400 0.233 0.000 0.819 269 E CB -0.206 29.585 29.700 0.151 0.000 0.745 269 E HN 0.300 nan 8.360 nan 0.000 0.477 270 F N 0.254 120.176 119.950 -0.047 0.000 2.128 270 F HA 0.004 4.536 4.527 0.008 0.000 0.295 270 F C 1.664 177.397 175.800 -0.111 0.000 1.100 270 F CA 1.191 59.111 58.000 -0.133 0.000 1.260 270 F CB -0.272 38.561 39.000 -0.280 0.000 1.009 270 F HN 0.017 nan 8.300 nan 0.000 0.476 271 L N -0.148 120.949 121.223 -0.208 0.000 1.989 271 L HA -0.275 4.071 4.340 0.010 0.000 0.211 271 L C 2.755 179.533 176.870 -0.154 0.000 1.071 271 L CA 1.542 56.237 54.840 -0.242 0.000 0.749 271 L CB -1.438 40.583 42.059 -0.063 0.000 0.890 271 L HN 0.205 nan 8.230 nan 0.000 0.431 272 H N -0.227 118.861 119.070 0.030 0.000 2.292 272 H HA -0.203 4.359 4.556 0.010 0.000 0.292 272 H C 2.389 177.768 175.328 0.085 0.000 1.100 272 H CA 2.209 58.362 56.048 0.175 0.000 1.238 272 H CB -0.718 29.142 29.762 0.162 0.000 1.355 272 H HN 0.329 nan 8.280 nan 0.000 0.484 273 T N 1.412 116.015 114.554 0.082 0.000 2.737 273 T HA -0.112 4.245 4.350 0.010 0.000 0.265 273 T C 2.249 176.865 174.700 -0.139 0.000 1.038 273 T CA 1.179 63.262 62.100 -0.028 0.000 1.144 273 T CB -0.079 68.751 68.868 -0.062 0.000 0.866 273 T HN 0.109 nan 8.240 nan 0.000 0.434 274 M N 0.666 120.069 119.600 -0.329 0.000 2.159 274 M HA 0.058 4.544 4.480 0.010 0.000 0.263 274 M C 2.208 178.396 176.300 -0.187 0.000 1.063 274 M CA 1.232 56.305 55.300 -0.378 0.000 1.110 274 M CB -1.412 30.752 32.600 -0.727 0.000 1.374 274 M HN 0.221 nan 8.290 nan 0.000 0.411 275 L N -0.066 121.070 121.223 -0.144 0.000 2.027 275 L HA -0.216 4.130 4.340 0.010 0.000 0.206 275 L C 2.110 178.932 176.870 -0.079 0.000 1.074 275 L CA 1.160 55.928 54.840 -0.120 0.000 0.745 275 L CB -0.679 41.275 42.059 -0.174 0.000 0.898 275 L HN 0.228 nan 8.230 nan 0.000 0.433 276 D N -0.157 120.241 120.400 -0.005 0.000 2.133 276 D HA -0.213 4.433 4.640 0.010 0.000 0.192 276 D C 2.133 178.420 176.300 -0.020 0.000 1.001 276 D CA 1.304 55.320 54.000 0.028 0.000 0.844 276 D CB -0.114 40.729 40.800 0.072 0.000 0.944 276 D HN 0.343 nan 8.370 nan 0.000 0.447 277 E N 0.464 120.630 120.200 -0.056 0.000 2.072 277 E HA -0.064 4.292 4.350 0.010 0.000 0.190 277 E C 2.289 178.831 176.600 -0.096 0.000 0.982 277 E CA 0.434 56.787 56.400 -0.078 0.000 0.803 277 E CB -0.161 29.471 29.700 -0.113 0.000 0.755 277 E HN 0.356 nan 8.360 nan 0.000 0.453 278 R N 0.911 121.348 120.500 -0.105 0.000 2.092 278 R HA -0.115 4.231 4.340 0.010 0.000 0.231 278 R C 2.343 178.603 176.300 -0.068 0.000 1.119 278 R CA 1.375 57.411 56.100 -0.107 0.000 0.970 278 R CB -0.196 30.035 30.300 -0.115 0.000 0.864 278 R HN -0.052 nan 8.270 nan 0.000 0.440 279 K N 1.122 121.488 120.400 -0.058 0.000 2.097 279 K HA -0.108 4.218 4.320 0.010 0.000 0.206 279 K C 1.973 178.590 176.600 0.029 0.000 1.049 279 K CA 2.187 58.458 56.287 -0.028 0.000 0.933 279 K CB -0.126 32.345 32.500 -0.049 0.000 0.717 279 K HN 0.164 nan 8.250 nan 0.000 0.442 280 S N -0.888 114.825 115.700 0.022 0.000 2.441 280 S HA 0.088 4.565 4.470 0.010 0.000 0.224 280 S C 1.846 176.487 174.600 0.069 0.000 1.043 280 S CA 0.191 58.424 58.200 0.056 0.000 0.948 280 S CB -0.095 63.130 63.200 0.042 0.000 0.810 280 S HN 0.276 nan 8.310 nan 0.000 0.504 281 K N 0.462 120.881 120.400 0.031 0.000 2.243 281 K HA 0.345 4.671 4.320 0.010 0.000 0.201 281 K C 1.537 178.226 176.600 0.147 0.000 1.051 281 K CA 0.922 57.239 56.287 0.049 0.000 0.970 281 K CB -0.037 32.402 32.500 -0.103 0.000 0.755 281 K HN 0.449 nan 8.250 nan 0.000 0.465 282 I N -0.344 120.293 120.570 0.112 0.000 3.393 282 I HA -0.080 4.096 4.170 0.010 0.000 0.250 282 I C 1.643 177.843 176.117 0.138 0.000 1.122 282 I CA 0.008 61.425 61.300 0.195 0.000 1.484 282 I CB -0.026 38.040 38.000 0.111 0.000 1.468 282 I HN -0.073 nan 8.210 nan 0.000 0.461 283 I N 1.461 122.089 120.570 0.096 0.000 2.099 283 I HA -0.282 3.894 4.170 0.010 0.000 0.239 283 I C 2.180 178.400 176.117 0.171 0.000 1.066 283 I CA 1.838 63.215 61.300 0.127 0.000 1.324 283 I CB -1.505 36.571 38.000 0.128 0.000 1.037 283 I HN 0.260 nan 8.210 nan 0.000 0.401 284 D N 1.056 121.574 120.400 0.197 0.000 2.106 284 D HA -0.138 4.508 4.640 0.010 0.000 0.191 284 D C 2.456 178.814 176.300 0.097 0.000 0.997 284 D CA 1.169 55.276 54.000 0.179 0.000 0.834 284 D CB -0.415 40.491 40.800 0.177 0.000 0.956 284 D HN 0.138 nan 8.370 nan 0.000 0.448 285 V N 1.398 121.380 119.914 0.113 0.000 2.287 285 V HA -0.275 3.851 4.120 0.010 0.000 0.248 285 V C 2.526 178.636 176.094 0.027 0.000 1.053 285 V CA 2.056 64.415 62.300 0.098 0.000 1.027 285 V CB -0.911 31.035 31.823 0.205 0.000 0.646 285 V HN 0.217 nan 8.190 nan 0.000 0.447 286 A N -0.563 122.274 122.820 0.028 0.000 1.930 286 A HA -0.262 4.064 4.320 0.010 0.000 0.217 286 A C 2.123 179.675 177.584 -0.054 0.000 1.175 286 A CA 2.142 54.163 52.037 -0.027 0.000 0.627 286 A CB -0.780 18.222 19.000 0.004 0.000 0.815 286 A HN 0.782 nan 8.150 nan 0.000 0.443 287 H N -0.448 118.530 119.070 -0.153 0.000 2.363 287 H HA -0.046 4.516 4.556 0.010 0.000 0.301 287 H C 2.067 177.227 175.328 -0.281 0.000 1.074 287 H CA 2.190 58.063 56.048 -0.291 0.000 1.354 287 H CB -0.394 28.986 29.762 -0.635 0.000 1.397 287 H HN 0.323 nan 8.280 nan 0.000 0.516 288 T N 0.616 114.987 114.554 -0.304 0.000 2.665 288 T HA -0.228 4.129 4.350 0.010 0.000 0.268 288 T C 2.031 176.585 174.700 -0.243 0.000 1.035 288 T CA 1.789 63.729 62.100 -0.267 0.000 1.151 288 T CB -0.254 68.555 68.868 -0.099 0.000 0.862 288 T HN 0.394 nan 8.240 nan 0.000 0.438 289 R N 0.783 121.175 120.500 -0.180 0.000 2.092 289 R HA 0.032 4.379 4.340 0.010 0.000 0.231 289 R C 2.590 178.777 176.300 -0.189 0.000 1.119 289 R CA 1.249 57.257 56.100 -0.153 0.000 0.970 289 R CB -0.423 29.805 30.300 -0.121 0.000 0.864 289 R HN 0.358 nan 8.270 nan 0.000 0.440 290 A N 1.843 124.521 122.820 -0.235 0.000 1.883 290 A HA -0.157 4.169 4.320 0.010 0.000 0.217 290 A C 2.104 179.537 177.584 -0.251 0.000 1.186 290 A CA 1.428 53.326 52.037 -0.232 0.000 0.624 290 A CB -0.483 18.386 19.000 -0.219 0.000 0.822 290 A HN 0.305 nan 8.150 nan 0.000 0.444 291 I N 0.200 120.548 120.570 -0.371 0.000 2.163 291 I HA -0.261 3.915 4.170 0.010 0.000 0.243 291 I C 2.341 178.352 176.117 -0.176 0.000 1.085 291 I CA 1.842 62.969 61.300 -0.289 0.000 1.347 291 I CB -1.779 36.005 38.000 -0.360 0.000 1.044 291 I HN 0.491 nan 8.210 nan 0.000 0.408 292 E N 0.698 120.799 120.200 -0.165 0.000 2.110 292 E HA -0.196 4.160 4.350 0.010 0.000 0.193 292 E C 2.363 178.910 176.600 -0.090 0.000 0.988 292 E CA 0.992 57.327 56.400 -0.109 0.000 0.804 292 E CB -0.173 29.469 29.700 -0.096 0.000 0.745 292 E HN 0.439 nan 8.360 nan 0.000 0.458 293 L N 0.857 122.018 121.223 -0.104 0.000 2.217 293 L HA -0.090 4.256 4.340 0.010 0.000 0.211 293 L C 2.387 179.211 176.870 -0.077 0.000 1.107 293 L CA 0.951 55.737 54.840 -0.089 0.000 0.783 293 L CB -0.150 41.846 42.059 -0.105 0.000 0.919 293 L HN 0.120 nan 8.230 nan 0.000 0.442 294 S N -0.971 114.679 115.700 -0.084 0.000 2.603 294 S HA 0.141 4.617 4.470 0.010 0.000 0.220 294 S C 0.728 175.297 174.600 -0.050 0.000 0.967 294 S CA -0.185 57.974 58.200 -0.068 0.000 0.920 294 S CB -0.397 62.758 63.200 -0.075 0.000 0.773 294 S HN 0.199 nan 8.310 nan 0.000 0.529 295 L N 0.904 122.098 121.223 -0.047 0.000 2.472 295 L HA 0.483 4.829 4.340 0.010 0.000 0.256 295 L C 0.431 177.294 176.870 -0.012 0.000 1.111 295 L CA -0.811 54.010 54.840 -0.032 0.000 0.800 295 L CB 0.684 42.723 42.059 -0.033 0.000 1.286 295 L HN 0.272 nan 8.230 nan 0.000 0.479 296 Q N -1.282 118.518 119.800 -0.001 0.000 2.484 296 Q HA 0.391 4.737 4.340 0.010 0.000 0.285 296 Q C -1.403 174.626 176.000 0.050 0.000 1.097 296 Q CA -0.863 54.954 55.803 0.023 0.000 0.802 296 Q CB 2.834 31.577 28.738 0.008 0.000 1.444 296 Q HN 0.470 nan 8.270 nan 0.000 0.429 297 H N 0.000 119.057 119.070 -0.022 0.000 2.539 297 H HA 0.000 4.562 4.556 0.010 0.000 0.296 297 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 297 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496