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 2r6m_1_A DATA FIRST_RESID 7 DATA SEQUENCE VSWISWFCGL RGNEFFCEVD EDYIQDKFNL TGLNEQVPHY RQALDMILDL DATA SEQUENCE EXXXXXXXXX XQSDLIEQAA EMLYGLIHAR YILTNRGIAQ MLEKYQQGDF DATA SEQUENCE GYCPRVYCEN QPMLPIGLSD IPGEAMVKLY CPKCMDVYTP KSSRHHHTDG DATA SEQUENCE AYFGTGFPHM LFMVHPEYRP KRPANQFVPR LYGFKI 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.135 176.094 0.069 0.000 1.182 7 V CA 0.000 62.332 62.300 0.053 0.000 1.235 7 V CB 0.000 31.873 31.823 0.083 0.000 1.184 8 S N 1.903 117.655 115.700 0.085 0.000 2.568 8 S HA 0.202 4.675 4.470 0.005 0.000 0.282 8 S C 0.786 175.497 174.600 0.185 0.000 1.338 8 S CA 0.836 59.108 58.200 0.120 0.000 1.045 8 S CB 0.479 63.747 63.200 0.113 0.000 0.873 8 S HN 1.825 nan 8.310 nan 0.000 0.516 9 W N 3.697 125.020 121.300 0.038 0.000 2.302 9 W HA -0.248 4.415 4.660 0.006 0.000 0.320 9 W C 1.912 178.509 176.519 0.130 0.000 1.241 9 W CA 1.738 59.139 57.345 0.094 0.000 1.264 9 W CB -0.311 29.142 29.460 -0.011 0.000 1.154 9 W HN 0.810 nan 8.180 nan 0.000 0.483 10 I N 0.163 120.935 120.570 0.336 0.000 2.091 10 I HA -0.420 3.753 4.170 0.005 0.000 0.239 10 I C 2.376 178.425 176.117 -0.115 0.000 1.061 10 I CA 2.487 63.799 61.300 0.019 0.000 1.317 10 I CB -0.693 37.394 38.000 0.145 0.000 1.031 10 I HN -0.092 nan 8.210 nan 0.000 0.401 11 S N 0.209 115.914 115.700 0.009 0.000 2.383 11 S HA -0.276 4.197 4.470 0.005 0.000 0.229 11 S C 1.364 175.918 174.600 -0.076 0.000 1.030 11 S CA 1.812 60.007 58.200 -0.008 0.000 1.002 11 S CB -0.669 62.556 63.200 0.041 0.000 0.829 11 S HN 0.766 nan 8.310 nan 0.000 0.467 12 W N 1.704 122.862 121.300 -0.237 0.000 2.354 12 W HA -0.164 4.499 4.660 0.005 0.000 0.315 12 W C 1.832 178.109 176.519 -0.404 0.000 1.206 12 W CA 1.159 58.327 57.345 -0.295 0.000 1.290 12 W CB -0.824 28.441 29.460 -0.325 0.000 1.152 12 W HN 0.250 nan 8.180 nan 0.000 0.489 13 F N 1.252 120.588 119.950 -1.024 0.000 2.026 13 F HA -0.296 4.235 4.527 0.006 0.000 0.296 13 F C 2.407 177.686 175.800 -0.868 0.000 1.133 13 F CA 2.714 59.917 58.000 -1.328 0.000 1.188 13 F CB -1.185 36.852 39.000 -1.605 0.000 0.968 13 F HN -0.118 nan 8.300 nan 0.000 0.476 14 C N 0.861 119.852 119.300 -0.515 0.000 2.400 14 C HA -0.105 4.358 4.460 0.005 0.000 0.291 14 C C 2.880 177.669 174.990 -0.335 0.000 1.372 14 C CA 1.115 59.942 59.018 -0.318 0.000 1.800 14 C CB -2.173 25.554 27.740 -0.021 0.000 1.869 14 C HN 0.754 nan 8.230 nan 0.000 0.533 15 G N -0.395 108.150 108.800 -0.426 0.000 2.683 15 G HA2 0.204 4.167 3.960 0.005 0.000 0.213 15 G HA3 0.204 4.167 3.960 0.005 0.000 0.213 15 G C 0.621 175.262 174.900 -0.432 0.000 1.142 15 G CA -0.142 44.752 45.100 -0.345 0.000 0.793 15 G HN 0.474 nan 8.290 nan 0.000 0.534 16 L N 0.276 121.096 121.223 -0.673 0.000 2.482 16 L HA 0.202 4.546 4.340 0.005 0.000 0.273 16 L C 1.142 177.767 176.870 -0.409 0.000 1.228 16 L CA -0.585 53.884 54.840 -0.619 0.000 0.827 16 L CB 0.427 41.972 42.059 -0.857 0.000 1.099 16 L HN 0.104 nan 8.230 nan 0.000 0.494 17 R N 0.533 120.848 120.500 -0.308 0.000 2.491 17 R HA 0.284 4.627 4.340 0.005 0.000 0.283 17 R C 0.836 176.995 176.300 -0.234 0.000 1.072 17 R CA 0.908 56.872 56.100 -0.227 0.000 1.048 17 R CB 0.402 30.594 30.300 -0.181 0.000 0.983 17 R HN 0.859 nan 8.270 nan 0.000 0.450 18 G N 3.200 111.874 108.800 -0.209 0.000 2.234 18 G HA2 -0.236 3.728 3.960 0.005 0.000 0.235 18 G HA3 -0.236 3.728 3.960 0.005 0.000 0.235 18 G C -0.068 174.807 174.900 -0.041 0.000 0.997 18 G CA 0.076 45.069 45.100 -0.178 0.000 0.623 18 G HN 0.657 nan 8.290 nan 0.000 0.514 19 N N 0.976 119.605 118.700 -0.118 0.000 2.538 19 N HA 0.385 5.128 4.740 0.005 0.000 0.291 19 N C 0.946 176.525 175.510 0.116 0.000 1.323 19 N CA 0.186 53.249 53.050 0.023 0.000 0.934 19 N CB 0.872 39.065 38.487 -0.492 0.000 1.255 19 N HN 0.435 nan 8.380 nan 0.000 0.509 20 E N -0.513 119.728 120.200 0.068 0.000 2.285 20 E HA 0.077 4.431 4.350 0.005 0.000 0.194 20 E C 0.741 177.543 176.600 0.336 0.000 0.997 20 E CA 0.605 57.076 56.400 0.118 0.000 0.845 20 E CB -0.069 29.682 29.700 0.085 0.000 0.782 20 E HN 0.245 nan 8.360 nan 0.000 0.491 21 F N -0.362 119.702 119.950 0.190 0.000 2.558 21 F HA 0.151 4.681 4.527 0.006 0.000 0.298 21 F C 0.520 176.565 175.800 0.408 0.000 1.119 21 F CA -0.297 57.884 58.000 0.301 0.000 1.451 21 F CB -0.667 38.290 39.000 -0.071 0.000 1.091 21 F HN -0.108 nan 8.300 nan 0.000 0.563 22 F N -0.076 120.179 119.950 0.510 0.000 2.382 22 F HA 0.337 4.867 4.527 0.004 0.000 0.331 22 F C 0.910 176.947 175.800 0.396 0.000 1.121 22 F CA -1.141 57.023 58.000 0.274 0.000 1.183 22 F CB 0.602 39.652 39.000 0.084 0.000 1.207 22 F HN -0.078 nan 8.300 nan 0.000 0.555 23 C N -0.231 119.545 119.300 0.794 0.000 2.667 23 C HA 0.603 5.066 4.460 0.005 0.000 0.323 23 C C -0.713 174.614 174.990 0.562 0.000 1.214 23 C CA -1.070 58.279 59.018 0.553 0.000 1.721 23 C CB 1.282 29.293 27.740 0.451 0.000 2.275 23 C HN 0.848 nan 8.230 nan 0.000 0.491 24 E N 1.664 122.097 120.200 0.388 0.000 2.129 24 E HA 0.329 4.682 4.350 0.005 0.000 0.283 24 E C -0.457 176.285 176.600 0.237 0.000 1.080 24 E CA -0.258 56.345 56.400 0.338 0.000 0.867 24 E CB 1.042 30.869 29.700 0.212 0.000 1.056 24 E HN 0.544 nan 8.360 nan 0.000 0.404 25 V N 3.781 123.781 119.914 0.143 0.000 2.485 25 V HA -0.088 4.035 4.120 0.005 0.000 0.287 25 V C 0.547 176.419 176.094 -0.371 0.000 1.022 25 V CA -0.071 61.896 62.300 -0.555 0.000 1.067 25 V CB 0.420 31.957 31.823 -0.478 0.000 0.967 25 V HN 0.658 nan 8.190 nan 0.000 0.479 26 D N 4.423 124.525 120.400 -0.495 0.000 2.472 26 D HA -0.059 4.584 4.640 0.005 0.000 0.248 26 D C 1.408 177.694 176.300 -0.023 0.000 1.174 26 D CA 0.081 54.041 54.000 -0.067 0.000 0.883 26 D CB 0.914 41.789 40.800 0.126 0.000 1.149 26 D HN 0.827 nan 8.370 nan 0.000 0.488 27 E N 2.122 122.346 120.200 0.039 0.000 2.409 27 E HA -0.194 4.159 4.350 0.005 0.000 0.198 27 E C 0.581 177.223 176.600 0.071 0.000 1.024 27 E CA 0.661 57.093 56.400 0.054 0.000 0.861 27 E CB 0.010 29.741 29.700 0.051 0.000 0.788 27 E HN 0.419 nan 8.360 nan 0.000 0.521 28 D N 0.570 121.028 120.400 0.097 0.000 2.117 28 D HA -0.205 4.439 4.640 0.005 0.000 0.197 28 D C 1.428 177.806 176.300 0.129 0.000 0.987 28 D CA 1.189 55.251 54.000 0.103 0.000 0.829 28 D CB -0.320 40.553 40.800 0.122 0.000 0.961 28 D HN 0.283 nan 8.370 nan 0.000 0.460 29 Y N 1.105 121.429 120.300 0.039 0.000 2.165 29 Y HA -0.186 4.367 4.550 0.005 0.000 0.286 29 Y C 1.910 177.826 175.900 0.026 0.000 1.155 29 Y CA 1.341 59.475 58.100 0.056 0.000 1.164 29 Y CB -0.263 38.235 38.460 0.064 0.000 0.978 29 Y HN 0.001 nan 8.280 nan 0.000 0.513 30 I N -0.079 120.517 120.570 0.042 0.000 2.394 30 I HA -0.280 3.893 4.170 0.005 0.000 0.251 30 I C 1.976 178.055 176.117 -0.062 0.000 1.136 30 I CA 0.976 62.249 61.300 -0.045 0.000 1.425 30 I CB -0.478 37.522 38.000 -0.001 0.000 1.079 30 I HN 0.273 nan 8.210 nan 0.000 0.425 31 Q N 0.261 120.048 119.800 -0.022 0.000 2.364 31 Q HA -0.108 4.235 4.340 0.005 0.000 0.207 31 Q C 0.564 176.556 176.000 -0.012 0.000 0.970 31 Q CA 0.737 56.533 55.803 -0.012 0.000 0.888 31 Q CB -0.527 28.220 28.738 0.014 0.000 0.951 31 Q HN 0.416 nan 8.270 nan 0.000 0.469 32 D N 1.093 121.471 120.400 -0.037 0.000 2.411 32 D HA 0.020 4.664 4.640 0.005 0.000 0.225 32 D C 0.637 176.921 176.300 -0.027 0.000 1.156 32 D CA -0.173 53.829 54.000 0.004 0.000 0.874 32 D CB 0.692 41.489 40.800 -0.005 0.000 1.034 32 D HN -0.225 nan 8.370 nan 0.000 0.502 33 K N 2.928 123.317 120.400 -0.018 0.000 2.218 33 K HA -0.172 4.151 4.320 0.005 0.000 0.205 33 K C 1.558 178.056 176.600 -0.170 0.000 1.046 33 K CA 0.763 56.984 56.287 -0.110 0.000 0.933 33 K CB -0.288 32.106 32.500 -0.176 0.000 0.728 33 K HN 0.495 nan 8.250 nan 0.000 0.454 34 F N 1.785 121.687 119.950 -0.081 0.000 2.494 34 F HA -0.110 4.420 4.527 0.005 0.000 0.298 34 F C 1.751 177.493 175.800 -0.096 0.000 1.106 34 F CA 0.735 58.692 58.000 -0.072 0.000 1.452 34 F CB -0.150 38.818 39.000 -0.053 0.000 1.085 34 F HN 0.120 nan 8.300 nan 0.000 0.569 35 N N -0.104 118.570 118.700 -0.044 0.000 2.395 35 N HA 0.050 4.793 4.740 0.005 0.000 0.175 35 N C 1.522 176.984 175.510 -0.079 0.000 1.029 35 N CA 0.669 53.629 53.050 -0.151 0.000 0.897 35 N CB -0.135 37.971 38.487 -0.636 0.000 0.991 35 N HN 0.304 nan 8.380 nan 0.000 0.441 36 L N 1.248 122.426 121.223 -0.075 0.000 2.627 36 L HA 0.132 4.475 4.340 0.005 0.000 0.232 36 L C 0.047 176.894 176.870 -0.039 0.000 1.150 36 L CA 0.028 54.861 54.840 -0.012 0.000 0.917 36 L CB -0.849 41.239 42.059 0.049 0.000 1.104 36 L HN -0.144 nan 8.230 nan 0.000 0.445 37 T N 1.167 115.686 114.554 -0.058 0.000 2.822 37 T HA 0.171 4.524 4.350 0.005 0.000 0.288 37 T C 1.397 176.058 174.700 -0.064 0.000 0.991 37 T CA 0.898 62.951 62.100 -0.078 0.000 1.176 37 T CB 0.709 69.553 68.868 -0.041 0.000 0.951 37 T HN 0.634 nan 8.240 nan 0.000 0.526 38 G N 2.518 111.252 108.800 -0.110 0.000 2.184 38 G HA2 -0.286 3.677 3.960 0.005 0.000 0.264 38 G HA3 -0.286 3.677 3.960 0.005 0.000 0.264 38 G C 0.830 175.674 174.900 -0.093 0.000 0.975 38 G CA 0.396 45.439 45.100 -0.096 0.000 0.642 38 G HN 0.687 nan 8.290 nan 0.000 0.536 39 L N 1.193 122.360 121.223 -0.093 0.000 2.240 39 L HA 0.022 4.366 4.340 0.005 0.000 0.211 39 L C 2.825 179.615 176.870 -0.133 0.000 1.106 39 L CA 1.224 56.055 54.840 -0.015 0.000 0.793 39 L CB -0.462 41.669 42.059 0.120 0.000 0.927 39 L HN 0.545 nan 8.230 nan 0.000 0.446 40 N N 1.696 120.064 118.700 -0.552 0.000 2.223 40 N HA -0.253 4.490 4.740 0.005 0.000 0.185 40 N C 1.009 176.308 175.510 -0.351 0.000 1.016 40 N CA 1.483 53.949 53.050 -0.972 0.000 0.863 40 N CB -0.342 37.456 38.487 -1.149 0.000 0.983 40 N HN 0.600 nan 8.380 nan 0.000 0.429 41 E N -0.681 119.384 120.200 -0.224 0.000 2.336 41 E HA 0.126 4.479 4.350 0.005 0.000 0.214 41 E C 0.880 177.445 176.600 -0.058 0.000 1.144 41 E CA -0.279 56.049 56.400 -0.119 0.000 1.294 41 E CB 0.445 30.083 29.700 -0.103 0.000 1.263 41 E HN 0.441 nan 8.360 nan 0.000 0.439 42 Q N 0.061 119.844 119.800 -0.028 0.000 2.225 42 Q HA 0.102 4.445 4.340 0.005 0.000 0.230 42 Q C -0.247 175.791 176.000 0.063 0.000 0.729 42 Q CA 0.263 56.080 55.803 0.023 0.000 0.918 42 Q CB 1.589 30.349 28.738 0.037 0.000 1.262 42 Q HN 0.308 nan 8.270 nan 0.000 0.473 43 V N 0.694 120.664 119.914 0.093 0.000 2.555 43 V HA 0.776 4.899 4.120 0.005 0.000 0.302 43 V C -2.772 173.386 176.094 0.106 0.000 1.038 43 V CA -2.312 60.062 62.300 0.123 0.000 0.887 43 V CB 1.579 33.499 31.823 0.161 0.000 0.991 43 V HN 0.059 nan 8.190 nan 0.000 0.434 44 P HA 0.326 nan 4.420 nan 0.000 0.275 44 P C -0.610 176.727 177.300 0.061 0.000 1.228 44 P CA 0.345 63.436 63.100 -0.014 0.000 0.786 44 P CB 0.035 31.742 31.700 0.010 0.000 0.927 45 H N -1.485 117.616 119.070 0.051 0.000 2.756 45 H HA -0.231 4.328 4.556 0.005 0.000 0.315 45 H C 0.701 176.043 175.328 0.023 0.000 1.210 45 H CA 0.627 56.690 56.048 0.025 0.000 1.150 45 H CB -2.744 27.012 29.762 -0.010 0.000 1.463 45 H HN 0.445 nan 8.280 nan 0.000 0.427 46 Y N 1.461 121.757 120.300 -0.005 0.000 1.956 46 Y HA -0.367 4.187 4.550 0.005 0.000 0.258 46 Y C 2.679 178.558 175.900 -0.035 0.000 1.152 46 Y CA 2.574 60.658 58.100 -0.026 0.000 1.093 46 Y CB -0.268 38.166 38.460 -0.044 0.000 0.945 46 Y HN 0.337 nan 8.280 nan 0.000 0.488 47 R N 0.295 120.769 120.500 -0.044 0.000 2.127 47 R HA -0.181 4.162 4.340 0.005 0.000 0.238 47 R C 2.286 178.486 176.300 -0.168 0.000 1.134 47 R CA 1.949 57.953 56.100 -0.161 0.000 0.975 47 R CB -0.243 30.061 30.300 0.007 0.000 0.865 47 R HN 0.629 nan 8.270 nan 0.000 0.447 48 Q N -1.186 118.563 119.800 -0.085 0.000 2.119 48 Q HA -0.059 4.284 4.340 0.005 0.000 0.201 48 Q C 2.055 177.955 176.000 -0.167 0.000 0.972 48 Q CA 1.480 57.231 55.803 -0.087 0.000 0.847 48 Q CB -0.074 28.657 28.738 -0.011 0.000 0.903 48 Q HN 0.412 nan 8.270 nan 0.000 0.433 49 A N 0.707 123.412 122.820 -0.192 0.000 1.970 49 A HA -0.096 4.227 4.320 0.005 0.000 0.216 49 A C 2.001 179.347 177.584 -0.396 0.000 1.170 49 A CA 0.683 52.556 52.037 -0.273 0.000 0.645 49 A CB -0.359 18.517 19.000 -0.207 0.000 0.816 49 A HN 0.313 nan 8.150 nan 0.000 0.447 50 L N 0.042 120.997 121.223 -0.446 0.000 2.093 50 L HA -0.115 4.228 4.340 0.005 0.000 0.208 50 L C 1.569 178.241 176.870 -0.331 0.000 1.085 50 L CA 2.149 56.719 54.840 -0.450 0.000 0.755 50 L CB -0.533 41.185 42.059 -0.568 0.000 0.904 50 L HN 0.330 nan 8.230 nan 0.000 0.435 51 D N -0.688 119.548 120.400 -0.274 0.000 2.097 51 D HA -0.249 4.395 4.640 0.005 0.000 0.197 51 D C 2.141 178.292 176.300 -0.249 0.000 0.984 51 D CA 1.777 55.652 54.000 -0.208 0.000 0.826 51 D CB -0.165 40.542 40.800 -0.156 0.000 0.973 51 D HN 0.432 nan 8.370 nan 0.000 0.460 52 M N 0.665 120.077 119.600 -0.312 0.000 2.144 52 M HA -0.182 4.301 4.480 0.005 0.000 0.260 52 M C 1.921 177.842 176.300 -0.632 0.000 1.067 52 M CA 1.435 56.493 55.300 -0.402 0.000 1.095 52 M CB -0.109 32.234 32.600 -0.428 0.000 1.365 52 M HN -0.064 nan 8.290 nan 0.000 0.406 53 I N -0.267 119.858 120.570 -0.742 0.000 2.439 53 I HA -0.223 3.950 4.170 0.005 0.000 0.251 53 I C 1.475 177.434 176.117 -0.263 0.000 1.139 53 I CA 0.952 61.760 61.300 -0.820 0.000 1.438 53 I CB -0.264 37.353 38.000 -0.639 0.000 1.085 53 I HN 0.340 nan 8.210 nan 0.000 0.427 54 L N 0.194 121.295 121.223 -0.204 0.000 2.611 54 L HA 0.088 4.431 4.340 0.005 0.000 0.229 54 L C 0.148 176.986 176.870 -0.054 0.000 1.137 54 L CA 0.123 54.912 54.840 -0.085 0.000 0.901 54 L CB -0.279 41.725 42.059 -0.091 0.000 1.098 54 L HN 0.216 nan 8.230 nan 0.000 0.456 55 D N -0.078 120.279 120.400 -0.071 0.000 3.059 55 D HA -0.186 4.458 4.640 0.005 0.000 0.220 55 D C 0.078 176.347 176.300 -0.052 0.000 1.169 55 D CA 0.772 54.751 54.000 -0.035 0.000 0.902 55 D CB -1.324 39.486 40.800 0.017 0.000 1.116 55 D HN 0.307 nan 8.370 nan 0.000 0.417 56 L N 1.090 122.267 121.223 -0.077 0.000 2.319 56 L HA 0.201 4.544 4.340 0.005 0.000 0.280 56 L C 1.489 178.316 176.870 -0.071 0.000 1.099 56 L CA -0.203 54.597 54.840 -0.066 0.000 0.828 56 L CB 0.643 42.660 42.059 -0.070 0.000 1.150 56 L HN 0.017 nan 8.230 nan 0.000 0.442 69 S N 0.355 116.026 115.700 -0.049 0.000 2.526 69 S HA 0.488 4.961 4.470 0.005 0.000 0.247 69 S C 0.815 175.358 174.600 -0.095 0.000 1.076 69 S CA 0.813 58.962 58.200 -0.086 0.000 1.105 69 S CB -1.049 62.090 63.200 -0.102 0.000 0.793 69 S HN 0.988 nan 8.310 nan 0.000 0.458 70 D N -0.090 120.279 120.400 -0.052 0.000 2.856 70 D HA 0.554 5.197 4.640 0.005 0.000 0.242 70 D C 1.051 177.339 176.300 -0.020 0.000 1.226 70 D CA 0.554 54.536 54.000 -0.030 0.000 0.855 70 D CB -0.687 40.109 40.800 -0.006 0.000 1.065 70 D HN 0.739 nan 8.370 nan 0.000 0.462 71 L N -1.488 119.696 121.223 -0.066 0.000 2.642 71 L HA 0.535 4.878 4.340 0.005 0.000 0.233 71 L C 2.881 179.689 176.870 -0.104 0.000 1.077 71 L CA 0.965 55.771 54.840 -0.056 0.000 0.879 71 L CB -1.079 40.938 42.059 -0.071 0.000 1.151 71 L HN 0.686 nan 8.230 nan 0.000 0.495 72 I N 0.082 120.543 120.570 -0.181 0.000 2.657 72 I HA -0.135 4.038 4.170 0.005 0.000 0.261 72 I C 2.217 178.274 176.117 -0.101 0.000 1.212 72 I CA 2.752 63.938 61.300 -0.189 0.000 1.453 72 I CB -0.777 37.115 38.000 -0.181 0.000 1.092 72 I HN 0.769 nan 8.210 nan 0.000 0.452 73 E N -0.281 119.896 120.200 -0.038 0.000 2.045 73 E HA -0.178 4.176 4.350 0.005 0.000 0.190 73 E C 2.200 178.853 176.600 0.088 0.000 0.968 73 E CA 0.992 57.417 56.400 0.042 0.000 0.813 73 E CB -0.461 29.313 29.700 0.122 0.000 0.780 73 E HN 0.695 nan 8.360 nan 0.000 0.455 74 Q N -0.170 119.687 119.800 0.094 0.000 2.290 74 Q HA -0.248 4.095 4.340 0.005 0.000 0.211 74 Q C 1.922 177.989 176.000 0.112 0.000 0.991 74 Q CA 1.590 57.465 55.803 0.120 0.000 0.893 74 Q CB -0.250 28.549 28.738 0.103 0.000 0.913 74 Q HN 0.445 nan 8.270 nan 0.000 0.428 75 A N -0.018 122.845 122.820 0.072 0.000 2.030 75 A HA 0.211 4.534 4.320 0.005 0.000 0.215 75 A C 2.146 179.715 177.584 -0.026 0.000 1.164 75 A CA 0.839 52.911 52.037 0.058 0.000 0.697 75 A CB -0.166 18.886 19.000 0.087 0.000 0.827 75 A HN 0.350 nan 8.150 nan 0.000 0.457 76 A N 0.378 123.148 122.820 -0.083 0.000 1.930 76 A HA -0.118 4.205 4.320 0.005 0.000 0.217 76 A C 1.875 179.345 177.584 -0.191 0.000 1.175 76 A CA 1.499 53.371 52.037 -0.274 0.000 0.627 76 A CB -0.400 18.347 19.000 -0.422 0.000 0.815 76 A HN 0.599 nan 8.150 nan 0.000 0.443 77 E N -0.785 119.415 120.200 -0.000 0.000 2.017 77 E HA -0.201 4.153 4.350 0.005 0.000 0.193 77 E C 2.114 178.601 176.600 -0.187 0.000 0.997 77 E CA 1.266 57.611 56.400 -0.092 0.000 0.804 77 E CB -0.323 29.460 29.700 0.139 0.000 0.757 77 E HN 0.625 nan 8.360 nan 0.000 0.448 78 M N 0.779 120.369 119.600 -0.018 0.000 2.088 78 M HA -0.234 4.250 4.480 0.005 0.000 0.256 78 M C 2.447 178.732 176.300 -0.025 0.000 1.071 78 M CA 1.386 56.726 55.300 0.066 0.000 1.097 78 M CB -0.178 32.539 32.600 0.194 0.000 1.315 78 M HN 0.149 nan 8.290 nan 0.000 0.406 79 L N -0.204 120.996 121.223 -0.037 0.000 1.989 79 L HA -0.246 4.097 4.340 0.005 0.000 0.211 79 L C 2.226 179.032 176.870 -0.107 0.000 1.071 79 L CA 2.061 56.872 54.840 -0.049 0.000 0.749 79 L CB -1.435 40.554 42.059 -0.117 0.000 0.890 79 L HN 0.410 nan 8.230 nan 0.000 0.431 80 Y N 0.385 120.512 120.300 -0.288 0.000 2.081 80 Y HA -0.189 4.364 4.550 0.005 0.000 0.280 80 Y C 2.349 178.111 175.900 -0.230 0.000 1.163 80 Y CA 2.108 60.043 58.100 -0.275 0.000 1.135 80 Y CB -1.024 37.207 38.460 -0.380 0.000 0.970 80 Y HN 0.241 nan 8.280 nan 0.000 0.498 81 G N 0.388 108.909 108.800 -0.466 0.000 2.529 81 G HA2 -0.309 3.654 3.960 0.005 0.000 0.219 81 G HA3 -0.309 3.654 3.960 0.005 0.000 0.219 81 G C 1.729 176.558 174.900 -0.118 0.000 1.177 81 G CA 1.560 46.267 45.100 -0.655 0.000 0.773 81 G HN 0.477 nan 8.290 nan 0.000 0.573 82 L N 0.180 121.420 121.223 0.028 0.000 2.083 82 L HA -0.026 4.317 4.340 0.005 0.000 0.209 82 L C 2.881 179.799 176.870 0.080 0.000 1.083 82 L CA 0.630 55.571 54.840 0.169 0.000 0.752 82 L CB -0.328 41.835 42.059 0.173 0.000 0.899 82 L HN 0.235 nan 8.230 nan 0.000 0.433 83 I N -1.284 119.278 120.570 -0.014 0.000 2.252 83 I HA -0.324 3.850 4.170 0.005 0.000 0.245 83 I C 2.666 178.789 176.117 0.010 0.000 1.102 83 I CA 1.171 62.480 61.300 0.014 0.000 1.385 83 I CB -0.728 37.231 38.000 -0.067 0.000 1.064 83 I HN 0.395 nan 8.210 nan 0.000 0.414 84 H N 1.880 120.795 119.070 -0.258 0.000 2.289 84 H HA -0.240 4.320 4.556 0.006 0.000 0.296 84 H C 2.227 177.491 175.328 -0.107 0.000 1.091 84 H CA 2.159 58.081 56.048 -0.210 0.000 1.274 84 H CB 0.137 29.762 29.762 -0.227 0.000 1.364 84 H HN 0.333 nan 8.280 nan 0.000 0.490 85 A N 1.479 124.297 122.820 -0.004 0.000 1.986 85 A HA -0.219 4.105 4.320 0.005 0.000 0.220 85 A C 2.617 180.190 177.584 -0.019 0.000 1.171 85 A CA 1.787 53.807 52.037 -0.028 0.000 0.640 85 A CB -0.445 18.602 19.000 0.078 0.000 0.811 85 A HN 0.515 nan 8.150 nan 0.000 0.451 86 R N -2.717 117.810 120.500 0.045 0.000 2.066 86 R HA -0.016 4.327 4.340 0.005 0.000 0.224 86 R C 2.180 178.492 176.300 0.019 0.000 1.122 86 R CA 1.127 57.294 56.100 0.110 0.000 0.974 86 R CB -0.702 29.753 30.300 0.259 0.000 0.871 86 R HN 0.563 nan 8.270 nan 0.000 0.435 87 Y N 3.163 123.300 120.300 -0.271 0.000 2.069 87 Y HA -0.231 4.322 4.550 0.005 0.000 0.278 87 Y C 2.037 177.677 175.900 -0.435 0.000 1.175 87 Y CA 1.771 59.494 58.100 -0.629 0.000 1.134 87 Y CB -0.505 37.603 38.460 -0.587 0.000 0.965 87 Y HN 0.084 nan 8.280 nan 0.000 0.498 88 I N -1.502 118.801 120.570 -0.446 0.000 3.387 88 I HA -0.114 4.059 4.170 0.005 0.000 0.298 88 I C 1.012 177.052 176.117 -0.130 0.000 1.311 88 I CA 0.996 62.024 61.300 -0.454 0.000 1.318 88 I CB -0.681 36.862 38.000 -0.761 0.000 1.023 88 I HN 0.263 nan 8.210 nan 0.000 0.540 89 L N 0.755 121.895 121.223 -0.138 0.000 2.638 89 L HA 0.181 4.524 4.340 0.005 0.000 0.232 89 L C 1.206 178.020 176.870 -0.092 0.000 1.099 89 L CA 0.117 54.940 54.840 -0.029 0.000 0.883 89 L CB 0.120 42.188 42.059 0.014 0.000 1.136 89 L HN 0.430 nan 8.230 nan 0.000 0.492 90 T N -4.203 110.223 114.554 -0.214 0.000 2.899 90 T HA 0.156 4.509 4.350 0.005 0.000 0.284 90 T C 1.035 175.596 174.700 -0.231 0.000 1.004 90 T CA -0.572 61.403 62.100 -0.208 0.000 1.043 90 T CB 1.134 69.824 68.868 -0.297 0.000 1.013 90 T HN 0.062 nan 8.240 nan 0.000 0.518 91 N N 0.858 119.470 118.700 -0.146 0.000 2.094 91 N HA -0.164 4.579 4.740 0.005 0.000 0.191 91 N C 2.104 177.531 175.510 -0.138 0.000 1.023 91 N CA 1.173 54.157 53.050 -0.111 0.000 0.857 91 N CB -0.075 38.374 38.487 -0.064 0.000 1.013 91 N HN 0.571 nan 8.380 nan 0.000 0.426 92 R N 0.548 120.931 120.500 -0.195 0.000 2.070 92 R HA -0.085 4.259 4.340 0.005 0.000 0.233 92 R C 2.544 178.637 176.300 -0.345 0.000 1.137 92 R CA 1.369 57.353 56.100 -0.193 0.000 0.945 92 R CB -0.848 29.375 30.300 -0.127 0.000 0.845 92 R HN 0.254 nan 8.270 nan 0.000 0.430 93 G N 1.794 110.118 108.800 -0.793 0.000 2.491 93 G HA2 -0.261 3.702 3.960 0.005 0.000 0.218 93 G HA3 -0.261 3.702 3.960 0.005 0.000 0.218 93 G C 1.522 176.243 174.900 -0.298 0.000 1.180 93 G CA 0.905 45.500 45.100 -0.841 0.000 0.774 93 G HN 0.192 nan 8.290 nan 0.000 0.562 94 I N 1.404 121.863 120.570 -0.185 0.000 2.264 94 I HA -0.223 3.950 4.170 0.005 0.000 0.248 94 I C 3.292 179.396 176.117 -0.022 0.000 1.111 94 I CA 1.004 62.302 61.300 -0.003 0.000 1.382 94 I CB -0.291 37.701 38.000 -0.014 0.000 1.060 94 I HN 0.274 nan 8.210 nan 0.000 0.418 95 A N 0.342 123.135 122.820 -0.045 0.000 1.873 95 A HA -0.240 4.083 4.320 0.005 0.000 0.215 95 A C 2.270 179.839 177.584 -0.025 0.000 1.186 95 A CA 1.466 53.478 52.037 -0.041 0.000 0.616 95 A CB -0.624 18.368 19.000 -0.015 0.000 0.823 95 A HN 0.456 nan 8.150 nan 0.000 0.442 96 Q N -1.262 118.538 119.800 -0.000 0.000 2.124 96 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 96 Q C 2.163 178.225 176.000 0.103 0.000 0.977 96 Q CA 1.453 57.293 55.803 0.062 0.000 0.850 96 Q CB -0.270 28.534 28.738 0.108 0.000 0.901 96 Q HN 0.548 nan 8.270 nan 0.000 0.429 97 M N 0.094 119.761 119.600 0.111 0.000 2.200 97 M HA -0.093 4.390 4.480 0.005 0.000 0.265 97 M C 2.182 178.624 176.300 0.236 0.000 1.066 97 M CA 0.876 56.324 55.300 0.246 0.000 1.127 97 M CB -0.873 31.893 32.600 0.277 0.000 1.379 97 M HN 0.236 nan 8.290 nan 0.000 0.420 98 L N 0.819 122.069 121.223 0.045 0.000 2.131 98 L HA -0.149 4.194 4.340 0.005 0.000 0.210 98 L C 2.223 179.105 176.870 0.020 0.000 1.092 98 L CA 1.856 56.637 54.840 -0.099 0.000 0.759 98 L CB -0.712 41.109 42.059 -0.397 0.000 0.903 98 L HN 0.364 nan 8.230 nan 0.000 0.435 99 E N -0.515 119.703 120.200 0.030 0.000 2.072 99 E HA -0.221 4.132 4.350 0.005 0.000 0.190 99 E C 2.000 178.633 176.600 0.055 0.000 0.982 99 E CA 1.028 57.450 56.400 0.037 0.000 0.803 99 E CB 0.037 29.756 29.700 0.032 0.000 0.755 99 E HN 0.545 nan 8.360 nan 0.000 0.453 100 K N -0.388 120.058 120.400 0.077 0.000 2.211 100 K HA -0.167 4.156 4.320 0.005 0.000 0.203 100 K C 2.003 178.567 176.600 -0.060 0.000 1.050 100 K CA 1.000 57.251 56.287 -0.059 0.000 0.945 100 K CB -0.212 32.208 32.500 -0.132 0.000 0.732 100 K HN 0.213 nan 8.250 nan 0.000 0.451 101 Y N 2.277 122.616 120.300 0.066 0.000 2.184 101 Y HA -0.162 4.391 4.550 0.005 0.000 0.290 101 Y C 1.959 177.892 175.900 0.054 0.000 1.129 101 Y CA 1.456 59.635 58.100 0.132 0.000 1.144 101 Y CB -0.055 38.479 38.460 0.124 0.000 0.995 101 Y HN 0.018 nan 8.280 nan 0.000 0.513 102 Q N -0.613 119.220 119.800 0.055 0.000 2.364 102 Q HA -0.208 4.135 4.340 0.005 0.000 0.207 102 Q C 1.627 177.603 176.000 -0.040 0.000 0.970 102 Q CA 1.261 57.059 55.803 -0.008 0.000 0.888 102 Q CB -0.030 28.762 28.738 0.091 0.000 0.951 102 Q HN 0.440 nan 8.270 nan 0.000 0.469 103 Q N -0.966 118.799 119.800 -0.057 0.000 2.319 103 Q HA 0.122 4.465 4.340 0.005 0.000 0.202 103 Q C 0.707 176.651 176.000 -0.093 0.000 0.896 103 Q CA 0.601 56.367 55.803 -0.060 0.000 0.942 103 Q CB 0.683 29.380 28.738 -0.068 0.000 1.083 103 Q HN 0.465 nan 8.270 nan 0.000 0.510 104 G N 0.647 109.340 108.800 -0.178 0.000 2.179 104 G HA2 -0.333 3.630 3.960 0.005 0.000 0.257 104 G HA3 -0.333 3.630 3.960 0.005 0.000 0.257 104 G C 0.375 175.050 174.900 -0.376 0.000 1.010 104 G CA 0.558 45.467 45.100 -0.318 0.000 0.736 104 G HN 0.400 nan 8.290 nan 0.000 0.513 105 D N -0.477 119.659 120.400 -0.440 0.000 2.271 105 D HA -0.048 4.595 4.640 0.005 0.000 0.207 105 D C 1.754 177.722 176.300 -0.554 0.000 0.983 105 D CA 1.161 54.839 54.000 -0.537 0.000 0.878 105 D CB -0.222 40.108 40.800 -0.784 0.000 0.920 105 D HN 0.554 nan 8.370 nan 0.000 0.479 106 F N -0.542 119.286 119.950 -0.202 0.000 2.695 106 F HA 0.401 4.930 4.527 0.004 0.000 0.303 106 F C 1.607 177.210 175.800 -0.329 0.000 1.091 106 F CA 0.240 58.000 58.000 -0.400 0.000 1.300 106 F CB 0.052 38.742 39.000 -0.516 0.000 1.071 106 F HN -0.047 nan 8.300 nan 0.000 0.578 107 G N -0.152 108.470 108.800 -0.296 0.000 2.685 107 G HA2 -0.165 3.798 3.960 0.005 0.000 0.387 107 G HA3 -0.165 3.798 3.960 0.005 0.000 0.387 107 G C -1.380 173.120 174.900 -0.666 0.000 1.324 107 G CA -1.126 43.749 45.100 -0.375 0.000 0.878 107 G HN 0.078 nan 8.290 nan 0.000 0.527 108 Y N -1.409 118.887 120.300 -0.007 0.000 2.536 108 Y HA 0.592 5.145 4.550 0.004 0.000 0.347 108 Y C 1.149 176.993 175.900 -0.094 0.000 1.000 108 Y CA -0.582 57.493 58.100 -0.040 0.000 1.051 108 Y CB 1.469 39.896 38.460 -0.056 0.000 1.259 108 Y HN 0.954 nan 8.280 nan 0.000 0.468 109 C N 5.918 125.225 119.300 0.011 0.000 2.590 109 C HA 0.051 4.514 4.460 0.005 0.000 0.411 109 C C -0.550 174.309 174.990 -0.218 0.000 1.420 109 C CA -1.056 57.848 59.018 -0.189 0.000 1.643 109 C CB -0.138 27.504 27.740 -0.163 0.000 2.528 109 C HN 0.716 nan 8.230 nan 0.000 0.606 110 P HA -0.100 nan 4.420 nan 0.000 0.221 110 P C 0.411 177.576 177.300 -0.225 0.000 1.150 110 P CA 0.715 63.662 63.100 -0.255 0.000 0.800 110 P CB -0.059 31.481 31.700 -0.268 0.000 0.787 111 R N 0.540 120.864 120.500 -0.294 0.000 2.486 111 R HA 0.043 4.386 4.340 0.005 0.000 0.303 111 R C 1.386 177.626 176.300 -0.099 0.000 0.958 111 R CA -0.259 55.766 56.100 -0.126 0.000 1.077 111 R CB 0.379 30.652 30.300 -0.045 0.000 0.921 111 R HN -0.117 nan 8.270 nan 0.000 0.406 112 V N 5.230 125.081 119.914 -0.105 0.000 2.332 112 V HA -0.288 3.835 4.120 0.005 0.000 0.248 112 V C 1.116 177.019 176.094 -0.319 0.000 1.055 112 V CA 1.765 63.927 62.300 -0.230 0.000 1.038 112 V CB -0.502 31.128 31.823 -0.322 0.000 0.651 112 V HN 0.782 nan 8.190 nan 0.000 0.450 113 Y N -2.124 118.169 120.300 -0.012 0.000 2.529 113 Y HA 0.002 4.555 4.550 0.005 0.000 0.290 113 Y C 2.149 178.047 175.900 -0.003 0.000 1.177 113 Y CA 0.472 58.576 58.100 0.007 0.000 1.305 113 Y CB -0.386 38.099 38.460 0.041 0.000 1.047 113 Y HN 0.238 nan 8.280 nan 0.000 0.522 114 C N -0.136 119.190 119.300 0.044 0.000 2.697 114 C HA 0.067 4.530 4.460 0.005 0.000 0.267 114 C C 0.622 175.606 174.990 -0.009 0.000 1.278 114 C CA -0.114 58.919 59.018 0.024 0.000 1.708 114 C CB -1.524 26.215 27.740 -0.002 0.000 1.860 114 C HN 0.519 nan 8.230 nan 0.000 0.589 115 E N 1.814 121.985 120.200 -0.049 0.000 2.246 115 E HA -0.215 4.138 4.350 0.005 0.000 0.173 115 E C 0.018 176.581 176.600 -0.063 0.000 1.532 115 E CA 0.201 56.557 56.400 -0.073 0.000 0.672 115 E CB -1.366 28.303 29.700 -0.051 0.000 1.078 115 E HN 0.621 nan 8.360 nan 0.000 0.338 116 N N -0.228 118.432 118.700 -0.066 0.000 2.696 116 N HA -0.240 4.504 4.740 0.005 0.000 0.249 116 N C 0.108 175.678 175.510 0.100 0.000 1.090 116 N CA 1.556 54.587 53.050 -0.033 0.000 0.716 116 N CB -0.534 37.823 38.487 -0.218 0.000 1.020 116 N HN 0.597 nan 8.380 nan 0.000 0.548 117 Q N 1.632 121.479 119.800 0.078 0.000 2.269 117 Q HA 0.106 4.449 4.340 0.005 0.000 0.300 117 Q C -2.226 173.883 176.000 0.182 0.000 1.070 117 Q CA -0.538 55.332 55.803 0.112 0.000 0.957 117 Q CB 0.613 29.388 28.738 0.061 0.000 1.131 117 Q HN 0.246 nan 8.270 nan 0.000 0.377 118 P HA -0.022 nan 4.420 nan 0.000 0.271 118 P C -0.721 176.674 177.300 0.159 0.000 1.216 118 P CA 0.361 63.466 63.100 0.009 0.000 0.771 118 P CB 0.702 32.235 31.700 -0.277 0.000 0.864 119 M N 2.057 121.702 119.600 0.075 0.000 2.513 119 M HA 0.457 4.940 4.480 0.005 0.000 0.291 119 M C -0.143 176.285 176.300 0.214 0.000 1.190 119 M CA -0.929 54.461 55.300 0.150 0.000 0.960 119 M CB 0.755 33.367 32.600 0.020 0.000 1.517 119 M HN 0.165 nan 8.290 nan 0.000 0.499 120 L N 1.895 123.136 121.223 0.031 0.000 2.388 120 L HA 0.621 4.964 4.340 0.005 0.000 0.264 120 L C -2.368 174.217 176.870 -0.476 0.000 0.998 120 L CA -1.829 52.833 54.840 -0.296 0.000 0.817 120 L CB 2.235 44.199 42.059 -0.157 0.000 1.338 120 L HN 0.327 nan 8.230 nan 0.000 0.414 121 P HA 0.312 nan 4.420 nan 0.000 0.275 121 P C -0.955 176.137 177.300 -0.348 0.000 1.228 121 P CA -0.082 62.514 63.100 -0.841 0.000 0.786 121 P CB 1.833 32.660 31.700 -1.454 0.000 0.927 122 I N 0.459 120.889 120.570 -0.233 0.000 3.102 122 I HA 0.668 4.841 4.170 0.005 0.000 0.310 122 I C -0.872 175.260 176.117 0.025 0.000 1.246 122 I CA -1.010 60.268 61.300 -0.036 0.000 0.979 122 I CB 2.491 40.457 38.000 -0.058 0.000 1.267 122 I HN 0.452 nan 8.210 nan 0.000 0.451 123 G N 3.729 112.580 108.800 0.086 0.000 2.452 123 G HA2 0.515 4.478 3.960 0.005 0.000 0.324 123 G HA3 0.515 4.478 3.960 0.005 0.000 0.324 123 G C -0.056 174.878 174.900 0.057 0.000 1.214 123 G CA -0.502 44.655 45.100 0.095 0.000 0.947 123 G HN 0.630 nan 8.290 nan 0.000 0.478 124 L N 0.561 121.811 121.223 0.044 0.000 2.558 124 L HA 0.238 4.582 4.340 0.005 0.000 0.225 124 L C 1.226 178.115 176.870 0.032 0.000 1.128 124 L CA 0.478 55.338 54.840 0.032 0.000 0.868 124 L CB 0.307 42.379 42.059 0.021 0.000 1.006 124 L HN 0.472 nan 8.230 nan 0.000 0.454 125 S N -1.654 114.069 115.700 0.038 0.000 2.550 125 S HA 0.254 4.727 4.470 0.005 0.000 0.270 125 S C -0.425 174.202 174.600 0.045 0.000 1.145 125 S CA -0.707 57.514 58.200 0.035 0.000 0.852 125 S CB 1.549 64.764 63.200 0.025 0.000 1.119 125 S HN 0.057 nan 8.310 nan 0.000 0.465 126 D N 1.686 122.113 120.400 0.045 0.000 2.360 126 D HA 0.251 4.894 4.640 0.005 0.000 0.210 126 D C 0.165 176.494 176.300 0.048 0.000 1.047 126 D CA 0.386 54.419 54.000 0.055 0.000 0.854 126 D CB 0.322 41.156 40.800 0.056 0.000 0.936 126 D HN 0.478 nan 8.370 nan 0.000 0.514 127 I N 2.416 123.006 120.570 0.034 0.000 2.395 127 I HA 0.151 4.324 4.170 0.005 0.000 0.289 127 I C -2.170 173.957 176.117 0.016 0.000 1.023 127 I CA -1.921 59.397 61.300 0.030 0.000 1.350 127 I CB 1.224 39.239 38.000 0.025 0.000 1.409 127 I HN -0.375 nan 8.210 nan 0.000 0.507 128 P HA 0.053 nan 4.420 nan 0.000 0.269 128 P C 0.415 177.713 177.300 -0.003 0.000 1.215 128 P CA 0.190 63.284 63.100 -0.009 0.000 0.780 128 P CB 0.508 32.240 31.700 0.052 0.000 0.898 129 G N 1.267 110.051 108.800 -0.026 0.000 2.366 129 G HA2 -0.294 3.669 3.960 0.005 0.000 0.299 129 G HA3 -0.294 3.669 3.960 0.005 0.000 0.299 129 G C 0.531 175.439 174.900 0.014 0.000 1.020 129 G CA 0.626 45.731 45.100 0.009 0.000 1.026 129 G HN 0.660 nan 8.290 nan 0.000 0.512 130 E N -1.196 119.007 120.200 0.004 0.000 2.536 130 E HA 0.578 4.931 4.350 0.005 0.000 0.220 130 E C 0.770 177.378 176.600 0.013 0.000 0.876 130 E CA 0.760 57.168 56.400 0.012 0.000 1.190 130 E CB 0.566 30.274 29.700 0.012 0.000 1.191 130 E HN 1.349 nan 8.360 nan 0.000 0.557 131 A N 0.689 123.516 122.820 0.010 0.000 2.586 131 A HA 0.442 4.765 4.320 0.005 0.000 0.296 131 A C -1.159 176.440 177.584 0.024 0.000 1.040 131 A CA -0.818 51.228 52.037 0.015 0.000 0.701 131 A CB 0.901 19.910 19.000 0.015 0.000 1.277 131 A HN 0.045 nan 8.150 nan 0.000 0.413 132 M N 1.692 121.311 119.600 0.031 0.000 2.250 132 M HA 0.277 4.760 4.480 0.005 0.000 0.344 132 M C 0.778 177.124 176.300 0.078 0.000 1.150 132 M CA -0.514 54.825 55.300 0.064 0.000 1.147 132 M CB 1.103 33.733 32.600 0.051 0.000 1.498 132 M HN 0.822 nan 8.290 nan 0.000 0.461 133 V N 5.168 125.160 119.914 0.131 0.000 2.681 133 V HA -0.062 4.062 4.120 0.005 0.000 0.306 133 V C 0.292 176.419 176.094 0.054 0.000 1.077 133 V CA 0.750 63.103 62.300 0.089 0.000 1.224 133 V CB -0.085 31.761 31.823 0.039 0.000 0.879 133 V HN 0.714 nan 8.190 nan 0.000 0.494 134 K N 5.608 126.011 120.400 0.007 0.000 2.303 134 K HA 0.640 4.963 4.320 0.005 0.000 0.233 134 K C -0.978 175.605 176.600 -0.027 0.000 1.046 134 K CA -0.774 55.527 56.287 0.022 0.000 0.895 134 K CB 1.652 34.169 32.500 0.028 0.000 1.220 134 K HN 0.638 nan 8.250 nan 0.000 0.470 135 L N 1.245 122.490 121.223 0.037 0.000 2.333 135 L HA 0.357 4.700 4.340 0.005 0.000 0.280 135 L C -0.915 176.043 176.870 0.148 0.000 1.004 135 L CA -0.993 53.859 54.840 0.020 0.000 0.820 135 L CB 1.104 43.179 42.059 0.026 0.000 1.247 135 L HN 0.438 nan 8.230 nan 0.000 0.416 136 Y N 3.370 123.652 120.300 -0.029 0.000 2.323 136 Y HA 0.429 4.982 4.550 0.005 0.000 0.331 136 Y C -0.392 175.555 175.900 0.078 0.000 1.092 136 Y CA -0.726 57.385 58.100 0.017 0.000 1.150 136 Y CB 1.491 39.908 38.460 -0.071 0.000 1.200 136 Y HN 0.602 nan 8.280 nan 0.000 0.472 137 C N 9.822 128.750 119.300 -0.620 0.000 2.298 137 C HA 0.476 4.939 4.460 0.005 0.000 0.323 137 C C -1.593 172.933 174.990 -0.773 0.000 1.284 137 C CA -2.369 56.395 59.018 -0.423 0.000 1.577 137 C CB 0.620 28.288 27.740 -0.120 0.000 2.249 137 C HN 0.847 nan 8.230 nan 0.000 0.497 138 P HA -0.106 nan 4.420 nan 0.000 0.216 138 P C 1.412 178.557 177.300 -0.257 0.000 1.153 138 P CA 1.323 64.207 63.100 -0.360 0.000 0.848 138 P CB 0.164 31.617 31.700 -0.411 0.000 0.787 139 K N -0.620 119.687 120.400 -0.155 0.000 1.985 139 K HA -0.144 4.179 4.320 0.005 0.000 0.210 139 K C 2.101 178.657 176.600 -0.074 0.000 1.047 139 K CA 1.865 58.104 56.287 -0.081 0.000 0.932 139 K CB -1.163 31.321 32.500 -0.026 0.000 0.716 139 K HN 0.023 nan 8.250 nan 0.000 0.439 140 C N -0.136 119.118 119.300 -0.077 0.000 2.436 140 C HA 0.032 4.495 4.460 0.005 0.000 0.277 140 C C 1.246 176.195 174.990 -0.068 0.000 1.241 140 C CA 1.369 60.370 59.018 -0.027 0.000 1.721 140 C CB -0.654 27.125 27.740 0.064 0.000 2.043 140 C HN 0.797 nan 8.230 nan 0.000 0.472 141 M N -0.358 119.110 119.600 -0.220 0.000 2.808 141 M HA -0.142 4.341 4.480 0.005 0.000 0.212 141 M C -0.877 175.428 176.300 0.009 0.000 0.518 141 M CA 0.493 55.720 55.300 -0.123 0.000 0.702 141 M CB -1.430 31.202 32.600 0.054 0.000 2.583 141 M HN 0.480 nan 8.290 nan 0.000 0.608 142 D N 0.151 120.482 120.400 -0.115 0.000 2.531 142 D HA 0.785 5.429 4.640 0.005 0.000 0.244 142 D C -0.873 175.339 176.300 -0.147 0.000 1.090 142 D CA -0.275 53.663 54.000 -0.104 0.000 0.989 142 D CB 2.380 43.057 40.800 -0.205 0.000 1.433 142 D HN 0.062 nan 8.370 nan 0.000 0.492 143 V N -0.210 119.563 119.914 -0.235 0.000 2.581 143 V HA 0.723 4.846 4.120 0.005 0.000 0.303 143 V C -1.102 174.738 176.094 -0.424 0.000 1.041 143 V CA -0.540 61.673 62.300 -0.144 0.000 0.907 143 V CB 1.021 32.849 31.823 0.009 0.000 0.994 143 V HN 0.443 nan 8.190 nan 0.000 0.442 144 Y N 0.361 120.674 120.300 0.020 0.000 2.602 144 Y HA 0.700 5.252 4.550 0.004 0.000 0.342 144 Y C 0.702 176.617 175.900 0.025 0.000 1.029 144 Y CA -0.910 57.200 58.100 0.017 0.000 1.080 144 Y CB 2.158 40.626 38.460 0.013 0.000 1.284 144 Y HN 0.654 nan 8.280 nan 0.000 0.485 145 T N 3.702 118.376 114.554 0.200 0.000 2.806 145 T HA 0.332 4.685 4.350 0.005 0.000 0.290 145 T C -2.539 172.277 174.700 0.193 0.000 0.966 145 T CA -1.322 60.857 62.100 0.131 0.000 1.060 145 T CB 0.658 69.555 68.868 0.049 0.000 0.927 145 T HN 0.211 nan 8.240 nan 0.000 0.485 146 P HA 0.051 nan 4.420 nan 0.000 0.264 146 P C 0.694 178.202 177.300 0.346 0.000 1.183 146 P CA -0.153 63.142 63.100 0.324 0.000 0.763 146 P CB 0.542 32.503 31.700 0.434 0.000 0.807 147 K N 0.557 121.103 120.400 0.242 0.000 2.228 147 K HA 0.048 4.371 4.320 0.005 0.000 0.202 147 K C 0.312 176.976 176.600 0.106 0.000 1.051 147 K CA 0.525 56.916 56.287 0.172 0.000 0.960 147 K CB -0.098 32.470 32.500 0.113 0.000 0.743 147 K HN 0.252 nan 8.250 nan 0.000 0.458 148 S N 1.251 117.006 115.700 0.091 0.000 2.601 148 S HA 0.077 4.550 4.470 0.005 0.000 0.271 148 S C 0.761 175.073 174.600 -0.479 0.000 1.305 148 S CA -0.471 57.661 58.200 -0.115 0.000 1.022 148 S CB 1.641 64.775 63.200 -0.110 0.000 0.940 148 S HN 0.408 nan 8.310 nan 0.000 0.525 149 S N 1.088 116.440 115.700 -0.580 0.000 2.503 149 S HA -0.040 4.433 4.470 0.005 0.000 0.217 149 S C 1.542 175.799 174.600 -0.571 0.000 0.999 149 S CA -0.282 57.378 58.200 -0.900 0.000 0.914 149 S CB -0.345 62.615 63.200 -0.400 0.000 0.782 149 S HN 0.798 nan 8.310 nan 0.000 0.520 150 R N 1.121 121.317 120.500 -0.506 0.000 2.357 150 R HA 0.048 4.392 4.340 0.005 0.000 0.202 150 R C 0.334 176.336 176.300 -0.496 0.000 1.047 150 R CA 1.228 57.056 56.100 -0.454 0.000 1.034 150 R CB -0.739 29.231 30.300 -0.550 0.000 0.875 150 R HN 0.580 nan 8.270 nan 0.000 0.473 151 H N -1.276 117.671 119.070 -0.204 0.000 2.767 151 H HA 0.219 4.779 4.556 0.007 0.000 0.260 151 H C -0.047 175.341 175.328 0.100 0.000 1.172 151 H CA -0.363 55.620 56.048 -0.109 0.000 1.048 151 H CB 0.542 30.193 29.762 -0.184 0.000 1.697 151 H HN 0.418 nan 8.280 nan 0.000 0.606 152 H N 0.002 118.998 119.070 -0.123 0.000 2.519 152 H HA 0.123 4.681 4.556 0.004 0.000 0.289 152 H C 0.317 175.348 175.328 -0.494 0.000 1.040 152 H CA 0.045 55.927 56.048 -0.278 0.000 1.165 152 H CB 0.594 30.142 29.762 -0.357 0.000 1.462 152 H HN 0.492 nan 8.280 nan 0.000 0.555 153 H N -0.319 118.883 119.070 0.220 0.000 2.885 153 H HA 0.171 4.728 4.556 0.003 0.000 0.254 153 H C -0.057 175.413 175.328 0.237 0.000 1.185 153 H CA -0.070 56.088 56.048 0.183 0.000 1.029 153 H CB 0.875 30.718 29.762 0.136 0.000 1.743 153 H HN 0.067 nan 8.280 nan 0.000 0.632 154 T N 1.589 116.345 114.554 0.336 0.000 2.771 154 T HA 0.082 4.435 4.350 0.005 0.000 0.281 154 T C 0.169 175.057 174.700 0.314 0.000 0.982 154 T CA -0.562 61.805 62.100 0.446 0.000 0.978 154 T CB 2.059 71.238 68.868 0.518 0.000 0.930 154 T HN 0.104 nan 8.240 nan 0.000 0.447 155 D N 2.171 122.672 120.400 0.168 0.000 2.383 155 D HA 0.129 4.772 4.640 0.005 0.000 0.252 155 D C 1.399 177.700 176.300 0.002 0.000 1.166 155 D CA 0.122 54.019 54.000 -0.172 0.000 0.879 155 D CB 1.455 41.738 40.800 -0.862 0.000 1.164 155 D HN 0.724 nan 8.370 nan 0.000 0.462 156 G N 2.966 111.809 108.800 0.072 0.000 2.448 156 G HA2 -0.239 3.724 3.960 0.005 0.000 0.219 156 G HA3 -0.239 3.724 3.960 0.005 0.000 0.219 156 G C 1.390 176.394 174.900 0.174 0.000 1.127 156 G CA 0.876 46.085 45.100 0.181 0.000 0.766 156 G HN 0.589 nan 8.290 nan 0.000 0.552 157 A N -0.045 122.777 122.820 0.003 0.000 2.125 157 A HA 0.061 4.384 4.320 0.005 0.000 0.219 157 A C 1.898 179.556 177.584 0.123 0.000 1.156 157 A CA 0.902 52.951 52.037 0.020 0.000 0.671 157 A CB -0.447 18.523 19.000 -0.049 0.000 0.794 157 A HN 0.396 nan 8.150 nan 0.000 0.459 158 Y N -2.139 118.223 120.300 0.104 0.000 2.529 158 Y HA 0.163 4.716 4.550 0.005 0.000 0.290 158 Y C 1.107 176.706 175.900 -0.501 0.000 1.177 158 Y CA -0.184 57.855 58.100 -0.101 0.000 1.305 158 Y CB -0.543 37.911 38.460 -0.010 0.000 1.047 158 Y HN 0.418 nan 8.280 nan 0.000 0.522 159 F N -1.546 118.518 119.950 0.190 0.000 2.747 159 F HA 0.485 5.015 4.527 0.005 0.000 0.305 159 F C 1.528 177.354 175.800 0.043 0.000 1.065 159 F CA 0.311 58.340 58.000 0.047 0.000 1.230 159 F CB 0.128 39.101 39.000 -0.045 0.000 1.027 159 F HN -0.078 nan 8.300 nan 0.000 0.607 160 G N 0.761 109.687 108.800 0.209 0.000 2.795 160 G HA2 -0.200 3.763 3.960 0.005 0.000 0.664 160 G HA3 -0.200 3.763 3.960 0.005 0.000 0.664 160 G C 0.620 175.601 174.900 0.136 0.000 1.381 160 G CA -0.044 45.145 45.100 0.148 0.000 0.853 160 G HN 0.400 nan 8.290 nan 0.000 0.545 161 T N -2.954 111.661 114.554 0.101 0.000 3.044 161 T HA 0.409 4.762 4.350 0.005 0.000 0.250 161 T C 2.033 176.793 174.700 0.101 0.000 1.081 161 T CA 1.317 63.465 62.100 0.080 0.000 1.040 161 T CB 0.640 69.549 68.868 0.067 0.000 0.962 161 T HN 1.816 nan 8.240 nan 0.000 0.506 162 G N -0.029 108.842 108.800 0.118 0.000 3.044 162 G HA2 0.189 4.152 3.960 0.005 0.000 0.223 162 G HA3 0.189 4.152 3.960 0.005 0.000 0.223 162 G C 0.849 175.778 174.900 0.048 0.000 1.123 162 G CA -0.182 45.013 45.100 0.157 0.000 0.765 162 G HN 0.373 nan 8.290 nan 0.000 0.546 163 F N 3.208 123.102 119.950 -0.093 0.000 2.043 163 F HA -0.047 4.483 4.527 0.005 0.000 0.297 163 F C -0.160 175.487 175.800 -0.255 0.000 1.121 163 F CA 1.306 59.215 58.000 -0.152 0.000 1.199 163 F CB -1.006 37.919 39.000 -0.126 0.000 0.968 163 F HN 0.075 nan 8.300 nan 0.000 0.478 164 P HA -0.198 nan 4.420 nan 0.000 0.216 164 P C 1.543 178.431 177.300 -0.687 0.000 1.153 164 P CA 2.320 64.815 63.100 -1.008 0.000 0.858 164 P CB -0.328 30.845 31.700 -0.877 0.000 0.789 165 H N -1.546 117.326 119.070 -0.331 0.000 2.270 165 H HA -0.068 4.491 4.556 0.005 0.000 0.299 165 H C 2.013 177.248 175.328 -0.155 0.000 1.077 165 H CA 1.291 57.244 56.048 -0.160 0.000 1.294 165 H CB -1.156 28.515 29.762 -0.152 0.000 1.371 165 H HN 0.040 nan 8.280 nan 0.000 0.491 166 M N 0.591 120.135 119.600 -0.094 0.000 2.089 166 M HA -0.180 4.303 4.480 0.005 0.000 0.257 166 M C 2.684 178.857 176.300 -0.212 0.000 1.071 166 M CA 1.086 56.315 55.300 -0.120 0.000 1.096 166 M CB -1.183 31.359 32.600 -0.095 0.000 1.330 166 M HN 0.247 nan 8.290 nan 0.000 0.403 167 L N -0.759 120.198 121.223 -0.443 0.000 1.989 167 L HA -0.246 4.098 4.340 0.005 0.000 0.211 167 L C 2.163 178.788 176.870 -0.409 0.000 1.071 167 L CA 1.663 56.187 54.840 -0.526 0.000 0.749 167 L CB -0.393 41.076 42.059 -0.984 0.000 0.890 167 L HN 0.082 nan 8.230 nan 0.000 0.431 168 F N -1.013 118.819 119.950 -0.197 0.000 2.407 168 F HA -0.091 4.439 4.527 0.005 0.000 0.299 168 F C 1.732 177.509 175.800 -0.038 0.000 1.097 168 F CA 0.555 58.512 58.000 -0.073 0.000 1.422 168 F CB -0.290 38.678 39.000 -0.052 0.000 1.067 168 F HN 0.168 nan 8.300 nan 0.000 0.539 169 M N -0.235 119.408 119.600 0.072 0.000 3.057 169 M HA 0.248 4.731 4.480 0.005 0.000 0.246 169 M C -0.003 176.265 176.300 -0.053 0.000 1.289 169 M CA 0.212 55.529 55.300 0.028 0.000 1.161 169 M CB -0.588 32.023 32.600 0.018 0.000 1.302 169 M HN -0.057 nan 8.290 nan 0.000 0.483 170 V N -1.450 118.402 119.914 -0.104 0.000 3.236 170 V HA 0.101 4.224 4.120 0.005 0.000 0.254 170 V C -0.103 175.717 176.094 -0.456 0.000 1.761 170 V CA -0.206 61.927 62.300 -0.279 0.000 1.017 170 V CB 0.222 31.835 31.823 -0.350 0.000 0.911 170 V HN 0.415 nan 8.190 nan 0.000 0.374 171 H N -0.062 119.004 119.070 -0.007 0.000 2.535 171 H HA 0.300 4.860 4.556 0.005 0.000 0.232 171 H C -2.157 173.314 175.328 0.238 0.000 1.405 171 H CA -1.347 54.746 56.048 0.075 0.000 1.224 171 H CB 1.162 30.864 29.762 -0.100 0.000 1.763 171 H HN 0.261 nan 8.280 nan 0.000 0.529 172 P HA -0.202 nan 4.420 nan 0.000 0.216 172 P C 1.795 179.251 177.300 0.260 0.000 1.150 172 P CA 1.255 64.504 63.100 0.249 0.000 0.843 172 P CB 0.373 32.155 31.700 0.136 0.000 0.787 173 E N -1.044 119.308 120.200 0.253 0.000 2.331 173 E HA -0.224 4.129 4.350 0.005 0.000 0.199 173 E C 1.050 177.699 176.600 0.082 0.000 1.008 173 E CA 1.455 57.938 56.400 0.140 0.000 0.843 173 E CB -1.194 28.568 29.700 0.103 0.000 0.761 173 E HN 0.379 nan 8.360 nan 0.000 0.507 174 Y N 0.773 121.219 120.300 0.244 0.000 2.500 174 Y HA 0.208 4.761 4.550 0.005 0.000 0.270 174 Y C 1.378 177.521 175.900 0.406 0.000 1.134 174 Y CA -0.305 57.995 58.100 0.334 0.000 1.293 174 Y CB 0.122 38.778 38.460 0.327 0.000 1.063 174 Y HN -0.128 nan 8.280 nan 0.000 0.534 175 R N 1.767 122.489 120.500 0.370 0.000 2.570 175 R HA 0.072 4.415 4.340 0.005 0.000 0.277 175 R C -2.605 173.713 176.300 0.029 0.000 1.039 175 R CA -1.210 54.896 56.100 0.010 0.000 1.065 175 R CB -0.001 30.283 30.300 -0.028 0.000 0.964 175 R HN -0.045 nan 8.270 nan 0.000 0.428 176 P HA 0.208 nan 4.420 nan 0.000 0.279 176 P C -1.220 176.074 177.300 -0.010 0.000 1.252 176 P CA -0.578 62.528 63.100 0.009 0.000 0.811 176 P CB 0.804 32.511 31.700 0.012 0.000 1.035 177 K N 1.734 122.136 120.400 0.003 0.000 2.270 177 K HA 0.298 4.622 4.320 0.005 0.000 0.276 177 K C 0.383 176.983 176.600 0.000 0.000 1.023 177 K CA -0.211 56.076 56.287 0.000 0.000 0.955 177 K CB 0.227 32.729 32.500 0.005 0.000 0.975 177 K HN 0.217 nan 8.250 nan 0.000 0.471 178 R N 2.368 122.867 120.500 -0.002 0.000 2.784 178 R HA 0.118 4.461 4.340 0.005 0.000 0.266 178 R C -2.217 174.093 176.300 0.016 0.000 1.044 178 R CA -1.893 54.208 56.100 0.002 0.000 1.151 178 R CB -0.464 29.836 30.300 -0.000 0.000 1.037 178 R HN 0.439 nan 8.270 nan 0.000 0.478 179 P HA -0.037 nan 4.420 nan 0.000 0.258 179 P C -0.379 176.948 177.300 0.046 0.000 1.172 179 P CA 0.501 63.633 63.100 0.053 0.000 0.762 179 P CB 0.621 32.365 31.700 0.075 0.000 0.764 180 A N 3.600 126.453 122.820 0.054 0.000 2.066 180 A HA -0.056 4.268 4.320 0.005 0.000 0.218 180 A C 0.704 178.319 177.584 0.050 0.000 1.157 180 A CA 1.232 53.295 52.037 0.042 0.000 0.670 180 A CB -0.432 18.593 19.000 0.041 0.000 0.804 180 A HN 0.548 nan 8.150 nan 0.000 0.453 181 N N -1.848 116.910 118.700 0.098 0.000 2.469 181 N HA 0.559 5.302 4.740 0.005 0.000 0.286 181 N C -0.723 174.738 175.510 -0.082 0.000 1.275 181 N CA -0.549 52.548 53.050 0.078 0.000 0.790 181 N CB 1.173 39.813 38.487 0.254 0.000 1.446 181 N HN 0.360 nan 8.380 nan 0.000 0.501 182 Q N 0.140 119.662 119.800 -0.463 0.000 2.511 182 Q HA 0.380 4.724 4.340 0.005 0.000 0.289 182 Q C -1.551 173.791 176.000 -1.096 0.000 1.021 182 Q CA -0.716 54.668 55.803 -0.697 0.000 0.785 182 Q CB 1.796 30.368 28.738 -0.278 0.000 1.472 182 Q HN 0.601 nan 8.270 nan 0.000 0.411 183 F N 2.498 121.905 119.950 -0.905 0.000 2.504 183 F HA 0.414 4.945 4.527 0.007 0.000 0.369 183 F C -1.022 174.640 175.800 -0.231 0.000 1.082 183 F CA -0.328 57.392 58.000 -0.468 0.000 1.216 183 F CB 0.696 39.644 39.000 -0.087 0.000 1.108 183 F HN 0.215 nan 8.300 nan 0.000 0.554 184 V N 8.224 127.703 119.914 -0.725 0.000 2.325 184 V HA 0.263 4.386 4.120 0.005 0.000 0.280 184 V C -2.032 173.581 176.094 -0.802 0.000 1.016 184 V CA -1.648 60.253 62.300 -0.664 0.000 0.818 184 V CB 0.863 32.506 31.823 -0.300 0.000 1.019 184 V HN 0.644 nan 8.190 nan 0.000 0.434 185 P HA 0.314 nan 4.420 nan 0.000 0.268 185 P C -0.751 176.427 177.300 -0.203 0.000 1.204 185 P CA -0.140 62.641 63.100 -0.531 0.000 0.768 185 P CB 0.726 32.220 31.700 -0.344 0.000 0.842 186 R N 2.045 122.498 120.500 -0.079 0.000 2.604 186 R HA 0.432 4.775 4.340 0.005 0.000 0.270 186 R C 0.278 176.577 176.300 -0.002 0.000 1.052 186 R CA -0.952 55.140 56.100 -0.013 0.000 0.902 186 R CB 1.148 31.436 30.300 -0.019 0.000 1.233 186 R HN 0.216 nan 8.270 nan 0.000 0.455 187 L N 0.567 121.824 121.223 0.056 0.000 2.145 187 L HA 0.223 4.566 4.340 0.005 0.000 0.201 187 L C -0.059 176.673 176.870 -0.231 0.000 1.075 187 L CA 1.001 55.836 54.840 -0.009 0.000 0.773 187 L CB 0.422 42.599 42.059 0.197 0.000 0.936 187 L HN 0.668 nan 8.230 nan 0.000 0.451 188 Y N -1.269 119.085 120.300 0.091 0.000 2.721 188 Y HA 0.339 4.893 4.550 0.006 0.000 0.284 188 Y C 0.700 176.512 175.900 -0.146 0.000 0.976 188 Y CA 0.068 58.175 58.100 0.011 0.000 1.142 188 Y CB 0.959 39.456 38.460 0.061 0.000 1.168 188 Y HN 0.107 nan 8.280 nan 0.000 0.615 189 G N -0.212 108.562 108.800 -0.043 0.000 2.225 189 G HA2 -0.317 3.646 3.960 0.005 0.000 0.254 189 G HA3 -0.317 3.646 3.960 0.005 0.000 0.254 189 G C -0.184 174.595 174.900 -0.202 0.000 0.988 189 G CA -0.269 44.733 45.100 -0.164 0.000 0.625 189 G HN 0.223 nan 8.290 nan 0.000 0.527 190 F N 2.622 122.605 119.950 0.054 0.000 2.404 190 F HA 0.502 5.032 4.527 0.005 0.000 0.358 190 F C 1.085 176.884 175.800 -0.002 0.000 1.120 190 F CA -0.895 57.124 58.000 0.032 0.000 1.144 190 F CB 1.044 40.077 39.000 0.056 0.000 1.133 190 F HN -0.041 nan 8.300 nan 0.000 0.495 191 K N 4.506 125.014 120.400 0.179 0.000 2.484 191 K HA 0.179 4.502 4.320 0.005 0.000 0.280 191 K C 0.004 176.644 176.600 0.066 0.000 1.013 191 K CA 0.289 56.608 56.287 0.054 0.000 1.029 191 K CB 0.840 33.350 32.500 0.017 0.000 0.902 191 K HN 0.641 nan 8.250 nan 0.000 0.481 192 I N 0.000 120.579 120.570 0.015 0.000 2.984 192 I HA 0.000 4.173 4.170 0.005 0.000 0.288 192 I CA 0.000 61.310 61.300 0.016 0.000 1.566 192 I CB 0.000 38.022 38.000 0.037 0.000 1.214 192 I HN 0.000 nan 8.210 nan 0.000 0.494