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 1n5a_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.699 174.900 -0.334 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 P HA 0.350 nan 4.420 nan 0.000 0.267 2 P C -0.786 176.128 177.300 -0.644 0.000 1.200 2 P CA 0.499 63.414 63.100 -0.308 0.000 0.772 2 P CB 0.501 32.107 31.700 -0.156 0.000 0.855 3 H N -0.732 118.307 119.070 -0.051 0.000 2.960 3 H HA 0.690 5.246 4.556 -0.000 0.000 0.338 3 H C -0.237 175.059 175.328 -0.054 0.000 1.261 3 H CA -0.524 55.468 56.048 -0.095 0.000 1.136 3 H CB 2.105 31.721 29.762 -0.244 0.000 1.875 3 H HN 0.542 nan 8.280 nan 0.000 0.550 4 S N 0.307 116.071 115.700 0.106 0.000 2.636 4 S HA 0.585 5.055 4.470 -0.000 0.000 0.266 4 S C -1.211 173.456 174.600 0.111 0.000 1.147 4 S CA -0.967 57.289 58.200 0.093 0.000 0.815 4 S CB 2.556 65.803 63.200 0.078 0.000 1.119 4 S HN 0.608 nan 8.310 nan 0.000 0.470 5 M N 1.032 120.731 119.600 0.165 0.000 2.421 5 M HA 0.670 5.150 4.480 -0.000 0.000 0.287 5 M C -1.914 174.575 176.300 0.316 0.000 1.183 5 M CA -0.325 55.120 55.300 0.243 0.000 0.916 5 M CB 1.861 34.651 32.600 0.316 0.000 1.701 5 M HN 0.836 nan 8.290 nan 0.000 0.470 6 R N 2.643 123.351 120.500 0.346 0.000 2.740 6 R HA 0.503 4.843 4.340 -0.000 0.000 0.273 6 R C -2.172 174.383 176.300 0.424 0.000 0.998 6 R CA -0.636 55.725 56.100 0.436 0.000 0.900 6 R CB 2.167 32.686 30.300 0.365 0.000 1.223 6 R HN 0.745 nan 8.270 nan 0.000 0.466 7 Y N 1.111 121.721 120.300 0.517 0.000 2.326 7 Y HA 0.424 4.974 4.550 -0.000 0.000 0.329 7 Y C -0.582 175.676 175.900 0.597 0.000 0.973 7 Y CA -0.596 57.779 58.100 0.458 0.000 1.162 7 Y CB 1.404 40.046 38.460 0.302 0.000 1.147 7 Y HN 0.335 nan 8.280 nan 0.000 0.456 8 F N 2.820 122.955 119.950 0.308 0.000 2.332 8 F HA 0.392 4.919 4.527 -0.000 0.000 0.368 8 F C 0.231 176.117 175.800 0.144 0.000 1.110 8 F CA -1.446 56.692 58.000 0.230 0.000 1.087 8 F CB 0.923 40.086 39.000 0.271 0.000 1.235 8 F HN 0.408 nan 8.300 nan 0.000 0.470 9 E N 1.489 121.832 120.200 0.239 0.000 2.204 9 E HA 0.598 4.948 4.350 -0.000 0.000 0.276 9 E C -0.639 175.961 176.600 0.000 0.000 0.974 9 E CA -0.604 55.814 56.400 0.030 0.000 0.815 9 E CB 1.903 31.657 29.700 0.091 0.000 1.119 9 E HN 0.382 nan 8.360 nan 0.000 0.393 10 T N 1.074 115.503 114.554 -0.210 0.000 2.893 10 T HA 0.621 4.971 4.350 -0.000 0.000 0.293 10 T C -1.284 173.352 174.700 -0.106 0.000 1.027 10 T CA -0.673 61.403 62.100 -0.040 0.000 0.988 10 T CB 1.567 70.436 68.868 0.001 0.000 1.043 10 T HN 0.479 nan 8.240 nan 0.000 0.461 11 A N 2.439 125.361 122.820 0.170 0.000 2.335 11 A HA 0.778 5.098 4.320 -0.000 0.000 0.304 11 A C -0.936 176.786 177.584 0.230 0.000 1.118 11 A CA -0.587 51.592 52.037 0.236 0.000 0.757 11 A CB 1.021 20.314 19.000 0.488 0.000 1.188 11 A HN 0.654 nan 8.150 nan 0.000 0.460 12 V N 2.537 122.546 119.914 0.158 0.000 2.495 12 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 12 V C 0.334 176.504 176.094 0.127 0.000 1.031 12 V CA -0.315 62.063 62.300 0.130 0.000 0.871 12 V CB 1.827 33.696 31.823 0.076 0.000 0.988 12 V HN 1.071 nan 8.190 nan 0.000 0.432 13 S N 6.089 121.875 115.700 0.143 0.000 2.472 13 S HA 0.783 5.253 4.470 -0.000 0.000 0.303 13 S C -0.596 174.067 174.600 0.106 0.000 1.099 13 S CA -0.909 57.373 58.200 0.135 0.000 1.077 13 S CB 1.681 64.985 63.200 0.174 0.000 1.031 13 S HN 0.681 nan 8.310 nan 0.000 0.487 14 R N 1.684 122.230 120.500 0.076 0.000 2.744 14 R HA 0.540 4.880 4.340 -0.000 0.000 0.279 14 R C -2.952 173.375 176.300 0.046 0.000 0.977 14 R CA -2.235 53.892 56.100 0.044 0.000 0.906 14 R CB 1.679 31.993 30.300 0.024 0.000 1.197 14 R HN 0.453 nan 8.270 nan 0.000 0.463 15 P HA 0.092 nan 4.420 nan 0.000 0.269 15 P C -0.305 177.010 177.300 0.024 0.000 1.217 15 P CA 0.472 63.591 63.100 0.032 0.000 0.783 15 P CB 0.509 32.219 31.700 0.017 0.000 0.898 16 G N 0.745 109.558 108.800 0.023 0.000 2.911 16 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 16 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 16 G C -0.463 174.449 174.900 0.020 0.000 1.136 16 G CA -0.943 44.167 45.100 0.017 0.000 0.764 16 G HN 0.531 nan 8.290 nan 0.000 0.626 17 L N 1.595 122.827 121.223 0.016 0.000 2.949 17 L HA 0.213 4.552 4.340 -0.000 0.000 0.263 17 L C 1.300 178.181 176.870 0.019 0.000 1.190 17 L CA 0.603 55.452 54.840 0.016 0.000 1.022 17 L CB -1.038 41.028 42.059 0.011 0.000 1.313 17 L HN 0.617 nan 8.230 nan 0.000 0.413 18 E N -0.435 119.780 120.200 0.024 0.000 2.961 18 E HA 0.331 4.681 4.350 -0.000 0.000 0.254 18 E C -0.132 176.488 176.600 0.033 0.000 1.192 18 E CA -0.627 55.788 56.400 0.026 0.000 1.069 18 E CB 0.669 30.385 29.700 0.027 0.000 1.338 18 E HN 0.129 nan 8.360 nan 0.000 0.596 19 E N 1.246 121.469 120.200 0.038 0.000 2.222 19 E HA 0.370 4.720 4.350 -0.000 0.000 0.267 19 E C -2.124 174.515 176.600 0.066 0.000 0.963 19 E CA -1.879 54.550 56.400 0.048 0.000 0.837 19 E CB 1.128 30.856 29.700 0.046 0.000 1.183 19 E HN 0.219 nan 8.360 nan 0.000 0.403 20 P HA 0.073 nan 4.420 nan 0.000 0.269 20 P C -0.341 177.032 177.300 0.122 0.000 1.215 20 P CA -0.031 63.137 63.100 0.114 0.000 0.780 20 P CB 0.762 32.552 31.700 0.150 0.000 0.898 21 R N 1.780 122.349 120.500 0.115 0.000 2.297 21 R HA 0.312 4.652 4.340 -0.000 0.000 0.308 21 R C -1.252 175.139 176.300 0.153 0.000 1.029 21 R CA -0.596 55.569 56.100 0.108 0.000 0.929 21 R CB 0.288 30.623 30.300 0.057 0.000 1.046 21 R HN 0.526 nan 8.270 nan 0.000 0.461 22 Y N 5.537 125.859 120.300 0.037 0.000 2.328 22 Y HA 0.465 5.014 4.550 -0.000 0.000 0.336 22 Y C -1.505 174.415 175.900 0.035 0.000 0.960 22 Y CA -1.009 57.093 58.100 0.003 0.000 1.134 22 Y CB 0.903 39.360 38.460 -0.004 0.000 1.166 22 Y HN 0.487 nan 8.280 nan 0.000 0.464 23 I N 4.833 125.075 120.570 -0.546 0.000 2.465 23 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 23 I C -0.454 175.307 176.117 -0.593 0.000 1.014 23 I CA -0.496 60.558 61.300 -0.410 0.000 1.093 23 I CB 2.080 39.965 38.000 -0.192 0.000 1.267 23 I HN 0.552 nan 8.210 nan 0.000 0.431 24 S N 4.985 120.467 115.700 -0.363 0.000 2.519 24 S HA 0.826 5.296 4.470 -0.000 0.000 0.309 24 S C -1.006 173.599 174.600 0.009 0.000 1.100 24 S CA -0.461 57.643 58.200 -0.159 0.000 1.059 24 S CB 0.943 64.127 63.200 -0.026 0.000 1.008 24 S HN 0.344 nan 8.310 nan 0.000 0.478 25 V N 4.168 124.110 119.914 0.048 0.000 2.487 25 V HA 0.742 4.861 4.120 -0.000 0.000 0.298 25 V C 0.785 176.661 176.094 -0.363 0.000 1.028 25 V CA -0.592 61.616 62.300 -0.153 0.000 0.860 25 V CB 1.561 33.249 31.823 -0.226 0.000 0.991 25 V HN 0.948 nan 8.190 nan 0.000 0.427 26 G N 2.974 111.369 108.800 -0.675 0.000 2.410 26 G HA2 0.682 4.642 3.960 -0.000 0.000 0.330 26 G HA3 0.682 4.642 3.960 -0.000 0.000 0.330 26 G C -1.724 172.789 174.900 -0.646 0.000 1.142 26 G CA -0.368 44.108 45.100 -1.039 0.000 0.902 26 G HN 0.526 nan 8.290 nan 0.000 0.491 27 Y N 0.331 120.643 120.300 0.020 0.000 2.354 27 Y HA 0.349 4.899 4.550 -0.000 0.000 0.330 27 Y C -0.204 175.777 175.900 0.136 0.000 1.011 27 Y CA -0.926 57.283 58.100 0.182 0.000 1.099 27 Y CB 2.447 40.877 38.460 -0.051 0.000 1.179 27 Y HN 0.293 nan 8.280 nan 0.000 0.442 28 V N 5.052 125.047 119.914 0.134 0.000 2.284 28 V HA 0.139 4.259 4.120 -0.000 0.000 0.260 28 V C -0.206 175.940 176.094 0.086 0.000 1.084 28 V CA -0.531 61.736 62.300 -0.055 0.000 0.894 28 V CB -0.178 31.454 31.823 -0.319 0.000 1.119 28 V HN 0.982 nan 8.190 nan 0.000 0.484 29 D N 4.682 125.150 120.400 0.113 0.000 2.990 29 D HA -0.242 4.398 4.640 -0.000 0.000 0.245 29 D C 0.167 176.557 176.300 0.150 0.000 1.120 29 D CA 0.719 54.788 54.000 0.115 0.000 0.838 29 D CB -1.474 39.407 40.800 0.136 0.000 1.000 29 D HN 0.715 nan 8.370 nan 0.000 0.420 30 N N -0.020 118.747 118.700 0.111 0.000 2.735 30 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 30 N C -0.736 174.931 175.510 0.262 0.000 1.083 30 N CA 1.435 54.531 53.050 0.077 0.000 0.703 30 N CB -0.721 37.781 38.487 0.025 0.000 1.005 30 N HN 0.751 nan 8.380 nan 0.000 0.550 31 K N 0.526 121.150 120.400 0.374 0.000 2.581 31 K HA 0.178 4.498 4.320 -0.000 0.000 0.249 31 K C -0.346 176.485 176.600 0.386 0.000 0.966 31 K CA -0.550 55.969 56.287 0.387 0.000 0.811 31 K CB 2.277 34.962 32.500 0.308 0.000 1.223 31 K HN 0.162 nan 8.250 nan 0.000 0.438 32 E N 2.484 122.850 120.200 0.276 0.000 2.608 32 E HA -0.121 4.229 4.350 -0.000 0.000 0.259 32 E C -0.118 176.521 176.600 0.065 0.000 0.951 32 E CA 0.573 56.928 56.400 -0.076 0.000 0.945 32 E CB 0.305 29.930 29.700 -0.125 0.000 0.916 32 E HN 0.526 nan 8.360 nan 0.000 0.477 33 F N 3.709 123.505 119.950 -0.255 0.000 2.883 33 F HA 0.254 4.781 4.527 -0.000 0.000 0.351 33 F C -0.627 175.028 175.800 -0.242 0.000 0.970 33 F CA 0.125 57.955 58.000 -0.283 0.000 1.130 33 F CB 0.223 39.041 39.000 -0.303 0.000 1.015 33 F HN 0.207 nan 8.300 nan 0.000 0.585 34 V N -0.376 119.055 119.914 -0.805 0.000 3.181 34 V HA 0.790 4.910 4.120 -0.000 0.000 0.308 34 V C -1.090 174.911 176.094 -0.156 0.000 1.214 34 V CA -1.162 60.888 62.300 -0.417 0.000 1.053 34 V CB 1.933 33.440 31.823 -0.526 0.000 1.069 34 V HN 0.480 nan 8.190 nan 0.000 0.441 35 R N 0.831 121.417 120.500 0.143 0.000 2.644 35 R HA 0.627 4.967 4.340 -0.000 0.000 0.257 35 R C -2.627 173.663 176.300 -0.016 0.000 1.082 35 R CA -0.468 55.658 56.100 0.043 0.000 0.927 35 R CB 2.161 32.406 30.300 -0.092 0.000 1.258 35 R HN 0.945 nan 8.270 nan 0.000 0.459 36 F N 2.974 122.682 119.950 -0.403 0.000 2.565 36 F HA 0.551 5.078 4.527 0.000 0.000 0.313 36 F C -1.470 174.162 175.800 -0.279 0.000 1.091 36 F CA -0.539 57.170 58.000 -0.484 0.000 0.915 36 F CB 2.091 40.527 39.000 -0.940 0.000 1.208 36 F HN 0.458 nan 8.300 nan 0.000 0.453 37 D N 2.722 122.626 120.400 -0.827 0.000 2.478 37 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 37 D C 0.454 176.435 176.300 -0.532 0.000 1.364 37 D CA 0.216 53.950 54.000 -0.444 0.000 0.987 37 D CB 1.910 42.540 40.800 -0.284 0.000 1.328 37 D HN 0.601 nan 8.370 nan 0.000 0.584 38 S N 2.675 118.253 115.700 -0.204 0.000 2.440 38 S HA -0.207 4.263 4.470 -0.000 0.000 0.240 38 S C 1.094 175.632 174.600 -0.103 0.000 1.014 38 S CA 1.228 59.383 58.200 -0.073 0.000 0.980 38 S CB 0.052 63.362 63.200 0.183 0.000 0.775 38 S HN 0.359 nan 8.310 nan 0.000 0.499 39 D N 2.022 122.358 120.400 -0.106 0.000 2.317 39 D HA 0.355 4.995 4.640 -0.000 0.000 0.211 39 D C 1.101 177.338 176.300 -0.106 0.000 0.966 39 D CA 0.816 54.768 54.000 -0.080 0.000 0.876 39 D CB -0.368 40.396 40.800 -0.061 0.000 0.927 39 D HN 0.673 nan 8.370 nan 0.000 0.519 40 A N 0.527 123.248 122.820 -0.165 0.000 2.521 40 A HA -0.071 4.249 4.320 -0.000 0.000 0.237 40 A C 1.497 179.009 177.584 -0.120 0.000 1.087 40 A CA 0.069 52.012 52.037 -0.157 0.000 0.777 40 A CB 0.208 19.077 19.000 -0.217 0.000 1.035 40 A HN 0.138 nan 8.150 nan 0.000 0.510 41 E N -0.277 119.865 120.200 -0.096 0.000 2.107 41 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 41 E C 0.105 176.666 176.600 -0.066 0.000 0.982 41 E CA 1.187 57.546 56.400 -0.068 0.000 0.809 41 E CB 0.060 29.727 29.700 -0.056 0.000 0.756 41 E HN 0.669 nan 8.360 nan 0.000 0.459 42 N N 0.739 119.388 118.700 -0.084 0.000 2.904 42 N HA 0.184 4.924 4.740 -0.000 0.000 0.257 42 N C -2.813 172.632 175.510 -0.109 0.000 1.363 42 N CA -1.823 51.185 53.050 -0.069 0.000 0.856 42 N CB 1.150 39.606 38.487 -0.052 0.000 1.166 42 N HN -0.165 nan 8.380 nan 0.000 0.499 43 P HA 0.052 nan 4.420 nan 0.000 0.260 43 P C -0.691 176.519 177.300 -0.149 0.000 1.185 43 P CA 0.565 63.475 63.100 -0.316 0.000 0.763 43 P CB 0.421 32.003 31.700 -0.196 0.000 0.776 44 R N 2.063 122.408 120.500 -0.258 0.000 2.690 44 R HA 0.292 4.632 4.340 -0.000 0.000 0.269 44 R C -1.121 175.282 176.300 0.171 0.000 1.037 44 R CA -0.871 55.306 56.100 0.128 0.000 0.877 44 R CB 1.078 31.419 30.300 0.068 0.000 1.255 44 R HN 0.271 nan 8.270 nan 0.000 0.467 45 Y N 1.739 122.282 120.300 0.405 0.000 2.402 45 Y HA 0.083 4.633 4.550 -0.000 0.000 0.333 45 Y C 0.475 176.465 175.900 0.149 0.000 1.076 45 Y CA 0.700 59.007 58.100 0.345 0.000 1.299 45 Y CB 0.736 39.449 38.460 0.422 0.000 1.197 45 Y HN 0.192 nan 8.280 nan 0.000 0.517 46 E N 5.944 126.227 120.200 0.138 0.000 2.221 46 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 46 E C -2.674 173.775 176.600 -0.252 0.000 0.933 46 E CA -2.334 53.939 56.400 -0.211 0.000 0.809 46 E CB 1.386 30.970 29.700 -0.194 0.000 1.190 46 E HN 0.324 nan 8.360 nan 0.000 0.406 47 P HA 0.207 nan 4.420 nan 0.000 0.271 47 P C 0.287 177.464 177.300 -0.204 0.000 1.216 47 P CA -0.106 62.824 63.100 -0.282 0.000 0.776 47 P CB 0.820 32.304 31.700 -0.359 0.000 0.881 48 R N 1.143 121.535 120.500 -0.181 0.000 2.531 48 R HA 0.467 4.807 4.340 -0.000 0.000 0.316 48 R C -0.069 176.139 176.300 -0.153 0.000 0.955 48 R CA -0.026 55.978 56.100 -0.160 0.000 1.120 48 R CB 1.058 31.262 30.300 -0.160 0.000 1.361 48 R HN 0.507 nan 8.270 nan 0.000 0.534 49 A N 1.118 123.793 122.820 -0.241 0.000 2.498 49 A HA 0.551 4.871 4.320 -0.000 0.000 0.298 49 A C -2.151 175.254 177.584 -0.299 0.000 1.075 49 A CA -1.272 50.608 52.037 -0.262 0.000 0.714 49 A CB 1.765 20.541 19.000 -0.374 0.000 1.299 49 A HN -0.191 nan 8.150 nan 0.000 0.407 50 P HA -0.146 nan 4.420 nan 0.000 0.216 50 P C 1.479 178.790 177.300 0.018 0.000 1.153 50 P CA 1.643 64.727 63.100 -0.027 0.000 0.848 50 P CB -0.233 31.502 31.700 0.058 0.000 0.787 51 W N -0.641 120.699 121.300 0.066 0.000 2.364 51 W HA -0.052 4.608 4.660 -0.000 0.000 0.281 51 W C 1.433 178.015 176.519 0.104 0.000 1.219 51 W CA 0.472 57.860 57.345 0.073 0.000 1.220 51 W CB -1.740 27.753 29.460 0.057 0.000 1.127 51 W HN -0.130 nan 8.180 nan 0.000 0.556 52 M N 1.371 120.758 119.600 -0.356 0.000 2.319 52 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 52 M C 1.589 177.979 176.300 0.149 0.000 1.068 52 M CA 1.248 56.435 55.300 -0.187 0.000 1.118 52 M CB -1.080 31.309 32.600 -0.350 0.000 1.395 52 M HN 0.089 nan 8.290 nan 0.000 0.435 53 E N 0.226 120.489 120.200 0.106 0.000 2.448 53 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 53 E C 1.892 178.611 176.600 0.200 0.000 1.046 53 E CA 0.737 57.227 56.400 0.149 0.000 0.871 53 E CB -0.027 29.698 29.700 0.042 0.000 0.790 53 E HN 0.581 nan 8.360 nan 0.000 0.545 54 Q N 0.513 120.426 119.800 0.187 0.000 2.046 54 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 54 Q C 0.339 176.432 176.000 0.154 0.000 0.975 54 Q CA 0.640 56.541 55.803 0.163 0.000 0.836 54 Q CB -0.014 28.827 28.738 0.171 0.000 0.896 54 Q HN 0.243 nan 8.270 nan 0.000 0.428 55 E N 1.213 121.466 120.200 0.088 0.000 2.529 55 E HA 0.020 4.370 4.350 -0.000 0.000 0.259 55 E C 0.188 176.904 176.600 0.194 0.000 0.966 55 E CA 0.397 56.765 56.400 -0.054 0.000 0.937 55 E CB 0.276 29.496 29.700 -0.799 0.000 0.923 55 E HN 0.244 nan 8.360 nan 0.000 0.468 56 G N 3.201 112.111 108.800 0.183 0.000 2.563 56 G HA2 0.193 4.153 3.960 -0.000 0.000 0.283 56 G HA3 0.193 4.153 3.960 -0.000 0.000 0.283 56 G C -1.561 173.553 174.900 0.357 0.000 1.309 56 G CA -1.022 44.231 45.100 0.255 0.000 1.022 56 G HN 0.269 nan 8.290 nan 0.000 0.501 57 P HA -0.176 nan 4.420 nan 0.000 0.216 57 P C 1.655 179.113 177.300 0.264 0.000 1.154 57 P CA 1.987 65.275 63.100 0.314 0.000 0.865 57 P CB 0.050 31.866 31.700 0.193 0.000 0.789 58 E N -1.378 118.936 120.200 0.190 0.000 2.049 58 E HA -0.301 4.049 4.350 -0.000 0.000 0.198 58 E C 2.130 178.795 176.600 0.109 0.000 1.007 58 E CA 1.268 57.749 56.400 0.135 0.000 0.809 58 E CB -1.608 28.170 29.700 0.129 0.000 0.749 58 E HN 0.274 nan 8.360 nan 0.000 0.450 59 Y N 0.709 120.977 120.300 -0.053 0.000 2.097 59 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 59 Y C 1.887 177.627 175.900 -0.266 0.000 1.152 59 Y CA 1.993 59.947 58.100 -0.242 0.000 1.136 59 Y CB -0.497 37.703 38.460 -0.433 0.000 0.975 59 Y HN 0.074 nan 8.280 nan 0.000 0.498 60 W N 0.709 122.163 121.300 0.257 0.000 2.363 60 W HA -0.099 4.561 4.660 0.000 0.000 0.296 60 W C 2.425 178.979 176.519 0.059 0.000 1.212 60 W CA 1.413 58.854 57.345 0.159 0.000 1.260 60 W CB -0.553 29.032 29.460 0.208 0.000 1.131 60 W HN 0.087 nan 8.180 nan 0.000 0.530 61 E N 0.296 120.638 120.200 0.236 0.000 2.058 61 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 61 E C 2.149 178.779 176.600 0.049 0.000 0.997 61 E CA 1.622 58.106 56.400 0.140 0.000 0.801 61 E CB -0.230 29.536 29.700 0.109 0.000 0.746 61 E HN 0.169 nan 8.360 nan 0.000 0.450 62 R N 0.611 121.083 120.500 -0.046 0.000 2.070 62 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 62 R C 2.149 178.346 176.300 -0.172 0.000 1.137 62 R CA 1.475 57.498 56.100 -0.128 0.000 0.945 62 R CB 0.084 30.257 30.300 -0.212 0.000 0.845 62 R HN 0.046 nan 8.270 nan 0.000 0.430 63 E N -0.334 119.693 120.200 -0.288 0.000 2.153 63 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 63 E C 1.972 178.637 176.600 0.108 0.000 0.988 63 E CA 1.541 57.782 56.400 -0.265 0.000 0.811 63 E CB -0.329 29.019 29.700 -0.586 0.000 0.746 63 E HN 0.368 nan 8.360 nan 0.000 0.466 64 T N 1.619 116.287 114.554 0.189 0.000 2.708 64 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 64 T C 1.782 176.506 174.700 0.040 0.000 1.037 64 T CA 1.100 63.338 62.100 0.230 0.000 1.146 64 T CB -0.040 68.988 68.868 0.266 0.000 0.865 64 T HN 0.078 nan 8.240 nan 0.000 0.435 65 Q N 0.881 120.689 119.800 0.014 0.000 2.124 65 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 65 Q C 2.337 178.286 176.000 -0.086 0.000 0.977 65 Q CA 1.303 57.088 55.803 -0.030 0.000 0.850 65 Q CB -0.237 28.488 28.738 -0.021 0.000 0.901 65 Q HN 0.500 nan 8.270 nan 0.000 0.429 66 K N 0.020 120.363 120.400 -0.096 0.000 2.057 66 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 66 K C 2.062 178.557 176.600 -0.176 0.000 1.049 66 K CA 1.029 57.241 56.287 -0.124 0.000 0.931 66 K CB -0.087 32.330 32.500 -0.139 0.000 0.714 66 K HN 0.131 nan 8.250 nan 0.000 0.440 67 A N 1.918 124.598 122.820 -0.235 0.000 1.865 67 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 67 A C 1.896 179.094 177.584 -0.643 0.000 1.191 67 A CA 1.660 53.354 52.037 -0.572 0.000 0.623 67 A CB -0.379 17.824 19.000 -1.328 0.000 0.826 67 A HN 0.206 nan 8.150 nan 0.000 0.444 68 K N -0.758 119.375 120.400 -0.446 0.000 2.211 68 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 68 K C 2.047 178.531 176.600 -0.194 0.000 1.047 68 K CA 0.934 57.069 56.287 -0.252 0.000 0.935 68 K CB -0.394 32.057 32.500 -0.082 0.000 0.728 68 K HN 0.511 nan 8.250 nan 0.000 0.452 69 G N 1.201 109.901 108.800 -0.166 0.000 2.434 69 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 69 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 69 G C 1.361 176.216 174.900 -0.075 0.000 1.202 69 G CA 0.319 45.367 45.100 -0.086 0.000 0.788 69 G HN 0.164 nan 8.290 nan 0.000 0.539 70 Q N 0.311 120.012 119.800 -0.165 0.000 2.096 70 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 70 Q C 2.345 178.263 176.000 -0.136 0.000 0.993 70 Q CA 1.789 57.542 55.803 -0.084 0.000 0.862 70 Q CB -0.597 28.052 28.738 -0.148 0.000 0.915 70 Q HN 0.777 nan 8.270 nan 0.000 0.416 71 E N 0.102 119.899 120.200 -0.671 0.000 2.070 71 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 71 E C 1.947 178.525 176.600 -0.038 0.000 1.004 71 E CA 1.105 57.171 56.400 -0.556 0.000 0.805 71 E CB 0.214 29.640 29.700 -0.456 0.000 0.744 71 E HN 0.245 nan 8.360 nan 0.000 0.451 72 Q N -0.300 119.495 119.800 -0.009 0.000 2.084 72 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 72 Q C 1.754 177.844 176.000 0.149 0.000 0.978 72 Q CA 1.532 57.371 55.803 0.061 0.000 0.844 72 Q CB -0.770 27.989 28.738 0.036 0.000 0.898 72 Q HN 0.520 nan 8.270 nan 0.000 0.426 73 W N 0.238 121.561 121.300 0.039 0.000 2.342 73 W HA -0.212 4.448 4.660 -0.000 0.000 0.297 73 W C 1.641 178.213 176.519 0.089 0.000 1.213 73 W CA 1.276 58.656 57.345 0.059 0.000 1.251 73 W CB -0.273 29.239 29.460 0.086 0.000 1.136 73 W HN 0.060 nan 8.180 nan 0.000 0.526 74 F N 0.100 120.234 119.950 0.306 0.000 2.206 74 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 74 F C 2.544 178.375 175.800 0.050 0.000 1.090 74 F CA 1.541 59.695 58.000 0.257 0.000 1.323 74 F CB -0.850 38.383 39.000 0.389 0.000 1.028 74 F HN -0.276 nan 8.300 nan 0.000 0.492 75 R N -0.150 120.472 120.500 0.205 0.000 2.070 75 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 75 R C 2.201 178.470 176.300 -0.051 0.000 1.137 75 R CA 1.702 57.848 56.100 0.077 0.000 0.945 75 R CB -1.070 29.263 30.300 0.054 0.000 0.845 75 R HN 0.158 nan 8.270 nan 0.000 0.430 76 V N 0.689 120.535 119.914 -0.112 0.000 2.343 76 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 76 V C 2.309 178.207 176.094 -0.326 0.000 1.051 76 V CA 1.899 64.073 62.300 -0.211 0.000 1.036 76 V CB -0.364 31.314 31.823 -0.240 0.000 0.654 76 V HN 0.314 nan 8.190 nan 0.000 0.451 77 S N -0.249 115.177 115.700 -0.456 0.000 2.368 77 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 77 S C 1.897 176.242 174.600 -0.426 0.000 1.029 77 S CA 1.156 59.019 58.200 -0.561 0.000 0.988 77 S CB -0.373 62.345 63.200 -0.803 0.000 0.838 77 S HN 0.331 nan 8.310 nan 0.000 0.462 78 L N 1.853 122.922 121.223 -0.255 0.000 2.013 78 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 78 L C 2.384 179.108 176.870 -0.243 0.000 1.073 78 L CA 1.703 56.441 54.840 -0.170 0.000 0.753 78 L CB -0.913 41.143 42.059 -0.005 0.000 0.890 78 L HN 0.211 nan 8.230 nan 0.000 0.432 79 R N -0.805 119.560 120.500 -0.225 0.000 2.096 79 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 79 R C 2.028 178.126 176.300 -0.337 0.000 1.127 79 R CA 1.417 57.380 56.100 -0.228 0.000 0.968 79 R CB -0.025 30.167 30.300 -0.181 0.000 0.861 79 R HN 0.454 nan 8.270 nan 0.000 0.440 80 N N 0.371 118.798 118.700 -0.455 0.000 2.142 80 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 80 N C 1.760 176.681 175.510 -0.981 0.000 1.023 80 N CA 1.106 53.731 53.050 -0.708 0.000 0.852 80 N CB -0.201 37.837 38.487 -0.748 0.000 0.998 80 N HN 0.213 nan 8.380 nan 0.000 0.424 81 L N 0.421 121.172 121.223 -0.787 0.000 2.191 81 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 81 L C 2.108 178.782 176.870 -0.327 0.000 1.103 81 L CA 0.356 54.803 54.840 -0.654 0.000 0.769 81 L CB -0.295 41.136 42.059 -1.047 0.000 0.908 81 L HN 0.102 nan 8.230 nan 0.000 0.438 82 L N -0.014 121.009 121.223 -0.335 0.000 2.046 82 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 82 L C 2.334 179.134 176.870 -0.118 0.000 1.077 82 L CA 2.125 56.846 54.840 -0.199 0.000 0.747 82 L CB -1.211 40.705 42.059 -0.239 0.000 0.896 82 L HN 0.183 nan 8.230 nan 0.000 0.432 83 G N -2.271 106.403 108.800 -0.210 0.000 2.396 83 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 83 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 83 G C 1.343 176.230 174.900 -0.022 0.000 1.166 83 G CA 0.528 45.552 45.100 -0.128 0.000 0.793 83 G HN 0.359 nan 8.290 nan 0.000 0.533 84 Y N -0.035 120.177 120.300 -0.147 0.000 2.241 84 Y HA -0.074 4.476 4.550 -0.000 0.000 0.286 84 Y C 2.094 177.808 175.900 -0.311 0.000 1.166 84 Y CA 0.166 58.115 58.100 -0.253 0.000 1.203 84 Y CB -0.803 37.448 38.460 -0.348 0.000 0.977 84 Y HN 0.328 nan 8.280 nan 0.000 0.529 85 Y N -0.557 119.809 120.300 0.109 0.000 2.457 85 Y HA 0.121 4.671 4.550 -0.000 0.000 0.263 85 Y C 0.939 176.881 175.900 0.071 0.000 1.164 85 Y CA -0.049 58.116 58.100 0.110 0.000 1.274 85 Y CB -0.181 38.382 38.460 0.171 0.000 1.097 85 Y HN 0.094 nan 8.280 nan 0.000 0.523 86 N N 1.528 120.310 118.700 0.136 0.000 2.756 86 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 86 N C -1.107 174.465 175.510 0.102 0.000 1.062 86 N CA 0.475 53.576 53.050 0.084 0.000 0.696 86 N CB -1.118 37.410 38.487 0.068 0.000 0.946 86 N HN 0.467 nan 8.380 nan 0.000 0.548 87 Q N 0.345 120.207 119.800 0.105 0.000 2.257 87 Q HA 0.460 4.800 4.340 -0.000 0.000 0.255 87 Q C 0.091 176.129 176.000 0.064 0.000 0.920 87 Q CA -0.585 55.285 55.803 0.111 0.000 0.927 87 Q CB 1.338 30.158 28.738 0.136 0.000 1.229 87 Q HN 0.313 nan 8.270 nan 0.000 0.433 88 S N 0.727 116.471 115.700 0.073 0.000 2.640 88 S HA 0.493 4.963 4.470 -0.000 0.000 0.262 88 S C -0.045 174.593 174.600 0.063 0.000 1.232 88 S CA -0.654 57.576 58.200 0.050 0.000 0.988 88 S CB 0.657 63.883 63.200 0.044 0.000 1.034 88 S HN 0.731 nan 8.310 nan 0.000 0.569 89 A N -0.621 122.226 122.820 0.046 0.000 2.271 89 A HA 0.618 4.938 4.320 -0.000 0.000 0.288 89 A C 1.065 178.690 177.584 0.069 0.000 1.094 89 A CA 0.063 52.133 52.037 0.055 0.000 0.828 89 A CB -0.509 18.508 19.000 0.028 0.000 1.091 89 A HN 1.750 nan 8.150 nan 0.000 0.493 90 G N -0.871 107.975 108.800 0.077 0.000 2.131 90 G HA2 0.267 4.227 3.960 -0.000 0.000 0.201 90 G HA3 0.267 4.227 3.960 -0.000 0.000 0.201 90 G C 0.485 175.416 174.900 0.051 0.000 1.000 90 G CA 0.313 45.447 45.100 0.055 0.000 0.680 90 G HN 1.917 nan 8.290 nan 0.000 0.514 91 G N -1.009 107.848 108.800 0.095 0.000 2.816 91 G HA2 0.765 4.725 3.960 -0.000 0.000 0.288 91 G HA3 0.765 4.725 3.960 -0.000 0.000 0.288 91 G C -0.399 174.409 174.900 -0.154 0.000 1.334 91 G CA 0.213 45.284 45.100 -0.049 0.000 0.978 91 G HN 0.808 nan 8.290 nan 0.000 0.493 92 S N -0.226 115.253 115.700 -0.368 0.000 2.565 92 S HA 0.701 5.171 4.470 -0.000 0.000 0.290 92 S C -0.891 173.317 174.600 -0.653 0.000 1.150 92 S CA -0.595 57.434 58.200 -0.286 0.000 1.058 92 S CB 1.011 64.112 63.200 -0.164 0.000 1.032 92 S HN 0.542 nan 8.310 nan 0.000 0.510 93 H N 0.496 119.561 119.070 -0.009 0.000 2.961 93 H HA 0.523 5.079 4.556 -0.000 0.000 0.371 93 H C -1.026 174.311 175.328 0.014 0.000 1.190 93 H CA -0.657 55.370 56.048 -0.035 0.000 1.138 93 H CB 2.084 31.876 29.762 0.051 0.000 1.816 93 H HN 0.543 nan 8.280 nan 0.000 0.551 94 T N 2.083 116.692 114.554 0.091 0.000 2.921 94 T HA 0.372 4.722 4.350 -0.000 0.000 0.297 94 T C -0.775 174.065 174.700 0.233 0.000 1.013 94 T CA -0.707 61.470 62.100 0.128 0.000 0.990 94 T CB 1.862 70.753 68.868 0.037 0.000 1.023 94 T HN 0.229 nan 8.240 nan 0.000 0.447 95 L N 2.829 124.260 121.223 0.348 0.000 2.381 95 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 95 L C -0.896 176.287 176.870 0.522 0.000 0.988 95 L CA -0.177 54.933 54.840 0.450 0.000 0.824 95 L CB 1.797 44.135 42.059 0.465 0.000 1.263 95 L HN 0.699 nan 8.230 nan 0.000 0.410 96 Q N 3.109 123.180 119.800 0.452 0.000 2.413 96 Q HA 0.626 4.966 4.340 -0.000 0.000 0.276 96 Q C -1.573 174.670 176.000 0.406 0.000 1.099 96 Q CA -0.669 55.370 55.803 0.394 0.000 0.814 96 Q CB 2.792 31.648 28.738 0.196 0.000 1.379 96 Q HN 0.660 nan 8.270 nan 0.000 0.436 97 Q N 1.733 121.716 119.800 0.305 0.000 2.359 97 Q HA 0.615 4.955 4.340 -0.000 0.000 0.274 97 Q C -1.744 174.193 176.000 -0.104 0.000 1.074 97 Q CA -0.515 55.320 55.803 0.054 0.000 0.810 97 Q CB 1.950 30.812 28.738 0.207 0.000 1.342 97 Q HN 0.634 nan 8.270 nan 0.000 0.427 98 M N 2.401 121.851 119.600 -0.250 0.000 2.259 98 M HA 0.486 4.966 4.480 -0.000 0.000 0.304 98 M C -1.319 174.946 176.300 -0.058 0.000 1.019 98 M CA -0.453 54.705 55.300 -0.237 0.000 0.922 98 M CB 2.347 34.679 32.600 -0.446 0.000 1.600 98 M HN 0.803 nan 8.290 nan 0.000 0.433 99 S N 1.550 117.340 115.700 0.149 0.000 2.570 99 S HA 1.043 5.513 4.470 -0.000 0.000 0.270 99 S C -0.574 174.265 174.600 0.399 0.000 1.149 99 S CA -0.351 57.981 58.200 0.222 0.000 0.837 99 S CB 2.384 65.667 63.200 0.138 0.000 1.124 99 S HN 1.144 nan 8.310 nan 0.000 0.465 100 G N -0.539 108.522 108.800 0.435 0.000 2.352 100 G HA2 0.461 4.421 3.960 -0.000 0.000 0.283 100 G HA3 0.461 4.421 3.960 -0.000 0.000 0.283 100 G C -0.929 174.194 174.900 0.372 0.000 1.308 100 G CA -0.087 45.282 45.100 0.448 0.000 0.892 100 G HN 2.084 nan 8.290 nan 0.000 0.504 101 c N -1.096 117.677 118.600 0.288 0.000 2.994 101 c HA 0.901 5.471 4.570 -0.000 0.000 0.304 101 c C -1.277 172.939 174.090 0.211 0.000 1.273 101 c CA -1.206 55.257 56.329 0.223 0.000 1.537 101 c CB 1.663 44.218 42.510 0.075 0.000 2.001 101 c HN 0.747 nan 8.230 nan 0.000 0.471 102 D N 1.079 121.600 120.400 0.202 0.000 2.248 102 D HA 0.754 5.394 4.640 -0.000 0.000 0.246 102 D C -0.633 175.720 176.300 0.088 0.000 1.027 102 D CA -0.103 53.990 54.000 0.155 0.000 0.853 102 D CB 1.731 42.652 40.800 0.202 0.000 1.243 102 D HN 0.614 nan 8.370 nan 0.000 0.462 103 L N 0.883 122.147 121.223 0.069 0.000 2.362 103 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 103 L C 1.139 178.055 176.870 0.077 0.000 1.002 103 L CA -1.084 53.800 54.840 0.073 0.000 0.818 103 L CB 1.970 44.063 42.059 0.057 0.000 1.298 103 L HN 0.337 nan 8.230 nan 0.000 0.420 104 G N 0.050 108.911 108.800 0.101 0.000 2.621 104 G HA2 0.194 4.154 3.960 -0.000 0.000 0.271 104 G HA3 0.194 4.154 3.960 -0.000 0.000 0.271 104 G C 0.940 175.934 174.900 0.157 0.000 1.236 104 G CA 0.157 45.312 45.100 0.093 0.000 0.958 104 G HN 0.753 nan 8.290 nan 0.000 0.512 105 S N -0.577 115.201 115.700 0.130 0.000 2.474 105 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 105 S C 1.327 176.126 174.600 0.331 0.000 0.997 105 S CA 1.372 59.692 58.200 0.199 0.000 0.949 105 S CB -0.086 63.172 63.200 0.096 0.000 0.766 105 S HN 0.689 nan 8.310 nan 0.000 0.517 106 D N -0.938 119.611 120.400 0.248 0.000 2.319 106 D HA -0.048 4.592 4.640 -0.000 0.000 0.230 106 D C -0.186 176.347 176.300 0.388 0.000 1.094 106 D CA -0.378 53.745 54.000 0.205 0.000 0.856 106 D CB -0.817 40.045 40.800 0.103 0.000 0.915 106 D HN 0.433 nan 8.370 nan 0.000 0.517 107 W N -0.328 121.034 121.300 0.103 0.000 2.589 107 W HA -0.241 4.419 4.660 -0.000 0.000 0.272 107 W C 0.319 176.980 176.519 0.237 0.000 1.060 107 W CA -0.312 57.140 57.345 0.178 0.000 0.533 107 W CB -2.213 27.258 29.460 0.019 0.000 2.084 107 W HN 0.068 nan 8.180 nan 0.000 1.371 108 R N 1.245 121.936 120.500 0.318 0.000 2.459 108 R HA 0.554 4.894 4.340 -0.000 0.000 0.281 108 R C -0.028 176.347 176.300 0.125 0.000 1.050 108 R CA -0.834 55.384 56.100 0.197 0.000 1.055 108 R CB 0.365 30.746 30.300 0.134 0.000 1.045 108 R HN -0.008 nan 8.270 nan 0.000 0.495 109 L N 4.747 126.012 121.223 0.071 0.000 2.562 109 L HA 0.077 4.417 4.340 -0.000 0.000 0.271 109 L C 0.094 176.981 176.870 0.028 0.000 1.167 109 L CA 0.503 55.361 54.840 0.029 0.000 0.917 109 L CB 0.352 42.407 42.059 -0.007 0.000 1.187 109 L HN 0.757 nan 8.230 nan 0.000 0.482 110 L N 4.749 125.993 121.223 0.034 0.000 2.253 110 L HA 0.380 4.720 4.340 -0.000 0.000 0.205 110 L C 0.757 177.621 176.870 -0.010 0.000 1.078 110 L CA 0.845 55.699 54.840 0.024 0.000 0.805 110 L CB -0.365 41.719 42.059 0.043 0.000 0.963 110 L HN 0.830 nan 8.230 nan 0.000 0.459 111 R N -1.609 118.880 120.500 -0.018 0.000 2.728 111 R HA 0.456 4.796 4.340 -0.000 0.000 0.259 111 R C -1.118 175.102 176.300 -0.134 0.000 1.057 111 R CA -0.005 56.025 56.100 -0.117 0.000 0.908 111 R CB 0.922 31.102 30.300 -0.199 0.000 1.259 111 R HN 0.109 nan 8.270 nan 0.000 0.472 112 G N 1.812 110.487 108.800 -0.209 0.000 2.417 112 G HA2 0.623 4.583 3.960 -0.000 0.000 0.334 112 G HA3 0.623 4.583 3.960 -0.000 0.000 0.334 112 G C -1.671 173.067 174.900 -0.269 0.000 1.150 112 G CA -0.237 44.803 45.100 -0.099 0.000 0.923 112 G HN 0.347 nan 8.290 nan 0.000 0.485 113 Y N 0.010 120.349 120.300 0.065 0.000 2.425 113 Y HA 0.637 5.187 4.550 0.000 0.000 0.344 113 Y C -0.146 175.774 175.900 0.033 0.000 0.969 113 Y CA -0.933 57.195 58.100 0.046 0.000 1.052 113 Y CB 2.707 41.204 38.460 0.061 0.000 1.215 113 Y HN 0.381 nan 8.280 nan 0.000 0.451 114 L N 4.830 126.124 121.223 0.118 0.000 2.562 114 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 114 L C -1.849 175.015 176.870 -0.010 0.000 0.949 114 L CA -0.385 54.437 54.840 -0.030 0.000 0.879 114 L CB 1.860 43.854 42.059 -0.109 0.000 1.278 114 L HN 0.881 nan 8.230 nan 0.000 0.404 115 Q N 3.500 123.213 119.800 -0.146 0.000 2.340 115 Q HA 0.570 4.910 4.340 -0.000 0.000 0.276 115 Q C -1.903 173.963 176.000 -0.224 0.000 1.048 115 Q CA -0.809 54.976 55.803 -0.029 0.000 0.832 115 Q CB 2.715 31.492 28.738 0.065 0.000 1.373 115 Q HN 0.379 nan 8.270 nan 0.000 0.409 116 F N 0.533 120.629 119.950 0.243 0.000 2.522 116 F HA 0.860 5.387 4.527 -0.000 0.000 0.324 116 F C -0.184 175.777 175.800 0.269 0.000 1.077 116 F CA -0.723 57.441 58.000 0.272 0.000 0.944 116 F CB 2.400 41.617 39.000 0.362 0.000 1.175 116 F HN 0.779 nan 8.300 nan 0.000 0.468 117 A N 1.968 125.048 122.820 0.432 0.000 2.435 117 A HA 0.729 5.049 4.320 -0.000 0.000 0.304 117 A C -2.393 175.403 177.584 0.352 0.000 1.064 117 A CA -0.622 51.618 52.037 0.339 0.000 0.727 117 A CB 1.297 20.419 19.000 0.203 0.000 1.284 117 A HN 0.670 nan 8.150 nan 0.000 0.415 118 Y N 1.327 121.703 120.300 0.126 0.000 2.361 118 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 118 Y C 0.200 176.091 175.900 -0.014 0.000 0.965 118 Y CA -0.891 57.208 58.100 -0.002 0.000 1.091 118 Y CB 1.210 39.557 38.460 -0.188 0.000 1.182 118 Y HN 0.916 nan 8.280 nan 0.000 0.450 119 E N 3.813 123.716 120.200 -0.495 0.000 2.513 119 E HA -0.239 4.111 4.350 -0.000 0.000 0.257 119 E C 1.071 177.571 176.600 -0.166 0.000 1.098 119 E CA 1.181 57.332 56.400 -0.415 0.000 0.752 119 E CB -1.706 27.650 29.700 -0.573 0.000 1.324 119 E HN 1.384 nan 8.360 nan 0.000 0.403 120 G N -0.323 108.442 108.800 -0.058 0.000 2.189 120 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.267 120 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.267 120 G C 0.391 175.304 174.900 0.022 0.000 0.975 120 G CA 0.989 46.086 45.100 -0.004 0.000 0.644 120 G HN 0.329 nan 8.290 nan 0.000 0.537 121 R N 0.347 120.868 120.500 0.034 0.000 2.732 121 R HA 0.533 4.873 4.340 -0.000 0.000 0.278 121 R C -0.650 175.747 176.300 0.161 0.000 0.976 121 R CA -0.801 55.345 56.100 0.076 0.000 0.963 121 R CB 0.682 31.015 30.300 0.056 0.000 1.150 121 R HN 0.094 nan 8.270 nan 0.000 0.478 122 D N 1.527 122.019 120.400 0.154 0.000 2.450 122 D HA -0.050 4.590 4.640 -0.000 0.000 0.247 122 D C -0.133 176.331 176.300 0.274 0.000 1.162 122 D CA 0.622 54.737 54.000 0.192 0.000 0.879 122 D CB 0.546 41.426 40.800 0.135 0.000 1.163 122 D HN 0.445 nan 8.370 nan 0.000 0.472 123 Y N 3.205 123.620 120.300 0.191 0.000 2.576 123 Y HA 0.394 4.944 4.550 -0.000 0.000 0.282 123 Y C 0.136 176.112 175.900 0.127 0.000 1.139 123 Y CA 0.102 58.311 58.100 0.181 0.000 1.265 123 Y CB 0.667 39.255 38.460 0.213 0.000 1.376 123 Y HN 0.427 nan 8.280 nan 0.000 0.511 124 I N 0.365 121.036 120.570 0.169 0.000 2.842 124 I HA 0.637 4.807 4.170 -0.000 0.000 0.297 124 I C -1.922 174.437 176.117 0.403 0.000 1.380 124 I CA -0.899 60.461 61.300 0.100 0.000 1.018 124 I CB 1.997 39.890 38.000 -0.178 0.000 1.311 124 I HN 0.111 nan 8.210 nan 0.000 0.439 125 A N 5.467 128.539 122.820 0.420 0.000 2.572 125 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 125 A C -2.120 175.727 177.584 0.439 0.000 1.072 125 A CA -0.529 51.762 52.037 0.424 0.000 0.691 125 A CB 1.769 20.911 19.000 0.238 0.000 1.291 125 A HN 0.644 nan 8.150 nan 0.000 0.404 126 L N 1.904 123.254 121.223 0.211 0.000 2.265 126 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 126 L C -0.069 176.715 176.870 -0.143 0.000 1.058 126 L CA -0.411 54.299 54.840 -0.217 0.000 0.809 126 L CB 0.212 42.026 42.059 -0.409 0.000 1.179 126 L HN 0.689 nan 8.230 nan 0.000 0.429 127 N N 2.873 121.479 118.700 -0.156 0.000 2.267 127 N HA -0.064 4.676 4.740 -0.000 0.000 0.226 127 N C 0.831 176.257 175.510 -0.140 0.000 1.314 127 N CA 0.497 53.486 53.050 -0.101 0.000 0.887 127 N CB 0.376 38.816 38.487 -0.078 0.000 1.120 127 N HN 0.761 nan 8.380 nan 0.000 0.440 128 E N -0.155 119.970 120.200 -0.124 0.000 2.478 128 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 128 E C 0.015 176.536 176.600 -0.130 0.000 1.046 128 E CA 0.797 57.102 56.400 -0.158 0.000 0.870 128 E CB -0.128 29.467 29.700 -0.176 0.000 0.818 128 E HN 0.535 nan 8.360 nan 0.000 0.527 129 D N 1.658 121.991 120.400 -0.112 0.000 2.363 129 D HA -0.140 4.500 4.640 -0.000 0.000 0.226 129 D C 1.267 177.502 176.300 -0.108 0.000 1.020 129 D CA 0.196 54.141 54.000 -0.092 0.000 0.892 129 D CB -0.402 40.355 40.800 -0.071 0.000 0.900 129 D HN 0.405 nan 8.370 nan 0.000 0.531 130 L N -1.442 119.691 121.223 -0.150 0.000 4.312 130 L HA -0.327 4.013 4.340 -0.000 0.000 0.427 130 L C 1.079 177.844 176.870 -0.174 0.000 1.149 130 L CA 1.206 55.947 54.840 -0.165 0.000 0.978 130 L CB -1.658 40.343 42.059 -0.097 0.000 1.963 130 L HN 0.217 nan 8.230 nan 0.000 0.970 131 K N -1.014 119.280 120.400 -0.177 0.000 2.474 131 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 131 K C 0.878 177.371 176.600 -0.178 0.000 1.248 131 K CA 0.912 57.118 56.287 -0.135 0.000 0.946 131 K CB 0.911 33.379 32.500 -0.054 0.000 1.102 131 K HN 0.459 nan 8.250 nan 0.000 0.541 132 T N -1.446 112.984 114.554 -0.206 0.000 2.932 132 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 132 T C -0.964 173.618 174.700 -0.197 0.000 1.039 132 T CA -0.821 61.208 62.100 -0.120 0.000 1.024 132 T CB 1.205 70.068 68.868 -0.007 0.000 1.090 132 T HN 0.074 nan 8.240 nan 0.000 0.496 133 W N 0.202 121.555 121.300 0.089 0.000 2.639 133 W HA 0.603 5.263 4.660 -0.000 0.000 0.347 133 W C -0.054 176.491 176.519 0.043 0.000 1.067 133 W CA -0.685 56.718 57.345 0.096 0.000 1.218 133 W CB 1.980 31.519 29.460 0.132 0.000 1.393 133 W HN 0.593 nan 8.180 nan 0.000 0.557 134 T N 2.180 116.905 114.554 0.285 0.000 2.797 134 T HA 0.733 5.083 4.350 -0.000 0.000 0.279 134 T C -0.889 173.875 174.700 0.108 0.000 0.991 134 T CA -0.482 61.708 62.100 0.149 0.000 0.979 134 T CB 1.046 69.978 68.868 0.106 0.000 0.943 134 T HN 0.505 nan 8.240 nan 0.000 0.444 135 A N 1.688 124.518 122.820 0.017 0.000 2.547 135 A HA 0.730 5.049 4.320 -0.000 0.000 0.279 135 A C 0.674 178.206 177.584 -0.086 0.000 1.088 135 A CA -0.312 51.670 52.037 -0.093 0.000 0.796 135 A CB 0.665 19.535 19.000 -0.217 0.000 1.308 135 A HN 0.876 nan 8.150 nan 0.000 0.415 136 A N 1.738 124.527 122.820 -0.052 0.000 1.855 136 A HA 0.231 4.551 4.320 -0.000 0.000 0.213 136 A C 0.681 178.249 177.584 -0.028 0.000 1.195 136 A CA 1.004 53.029 52.037 -0.020 0.000 0.610 136 A CB -0.430 18.582 19.000 0.020 0.000 0.837 136 A HN 0.680 nan 8.150 nan 0.000 0.444 137 D N 0.293 120.688 120.400 -0.008 0.000 2.472 137 D HA 0.109 4.749 4.640 -0.000 0.000 0.237 137 D C 1.395 177.656 176.300 -0.066 0.000 1.141 137 D CA 0.032 54.051 54.000 0.031 0.000 0.875 137 D CB 0.375 41.288 40.800 0.188 0.000 1.192 137 D HN 0.101 nan 8.370 nan 0.000 0.450 138 M N 1.593 121.160 119.600 -0.055 0.000 2.082 138 M HA -0.200 4.280 4.480 -0.000 0.000 0.258 138 M C 2.066 178.241 176.300 -0.208 0.000 1.069 138 M CA 1.436 56.668 55.300 -0.113 0.000 1.102 138 M CB -1.410 31.140 32.600 -0.082 0.000 1.336 138 M HN 0.519 nan 8.290 nan 0.000 0.404 139 A N 0.382 123.049 122.820 -0.255 0.000 1.948 139 A HA -0.075 4.244 4.320 -0.000 0.000 0.220 139 A C 2.471 179.807 177.584 -0.413 0.000 1.177 139 A CA 2.375 54.142 52.037 -0.450 0.000 0.636 139 A CB -0.950 17.469 19.000 -0.968 0.000 0.815 139 A HN 0.529 nan 8.150 nan 0.000 0.449 140 A N -0.909 121.714 122.820 -0.329 0.000 1.933 140 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 140 A C 2.004 179.264 177.584 -0.540 0.000 1.175 140 A CA 1.671 53.344 52.037 -0.606 0.000 0.628 140 A CB -0.493 18.046 19.000 -0.769 0.000 0.814 140 A HN 0.534 nan 8.150 nan 0.000 0.444 141 Q N -0.001 119.564 119.800 -0.392 0.000 2.217 141 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 141 Q C 2.011 177.789 176.000 -0.370 0.000 0.988 141 Q CA 1.651 57.260 55.803 -0.324 0.000 0.878 141 Q CB -0.742 27.858 28.738 -0.230 0.000 0.909 141 Q HN 0.810 nan 8.270 nan 0.000 0.424 142 I N 0.436 120.720 120.570 -0.477 0.000 2.099 142 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 142 I C 2.304 178.128 176.117 -0.488 0.000 1.066 142 I CA 1.613 62.608 61.300 -0.507 0.000 1.324 142 I CB -0.756 36.745 38.000 -0.831 0.000 1.037 142 I HN 0.128 nan 8.210 nan 0.000 0.401 143 T N 0.415 114.611 114.554 -0.596 0.000 2.665 143 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 143 T C 2.025 176.276 174.700 -0.749 0.000 1.035 143 T CA 1.616 63.291 62.100 -0.708 0.000 1.151 143 T CB -0.355 68.010 68.868 -0.838 0.000 0.862 143 T HN 0.283 nan 8.240 nan 0.000 0.438 144 R N 0.808 120.943 120.500 -0.608 0.000 2.112 144 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 144 R C 2.596 178.735 176.300 -0.268 0.000 1.137 144 R CA 1.730 57.563 56.100 -0.444 0.000 0.944 144 R CB -0.147 29.991 30.300 -0.270 0.000 0.857 144 R HN 0.368 nan 8.270 nan 0.000 0.435 145 R N 0.303 120.675 120.500 -0.214 0.000 2.070 145 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 145 R C 2.505 178.769 176.300 -0.060 0.000 1.137 145 R CA 1.847 57.882 56.100 -0.107 0.000 0.945 145 R CB -0.368 29.867 30.300 -0.109 0.000 0.845 145 R HN 0.232 nan 8.270 nan 0.000 0.430 146 K N 0.091 120.434 120.400 -0.095 0.000 2.034 146 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 146 K C 1.834 178.540 176.600 0.177 0.000 1.051 146 K CA 1.900 58.201 56.287 0.024 0.000 0.931 146 K CB -0.140 32.365 32.500 0.008 0.000 0.715 146 K HN 0.167 nan 8.250 nan 0.000 0.446 147 W N 1.447 122.625 121.300 -0.203 0.000 2.363 147 W HA -0.074 4.586 4.660 -0.000 0.000 0.296 147 W C 1.939 178.425 176.519 -0.055 0.000 1.212 147 W CA 0.837 58.053 57.345 -0.215 0.000 1.260 147 W CB -0.622 28.479 29.460 -0.599 0.000 1.131 147 W HN 0.312 nan 8.180 nan 0.000 0.530 148 E N -0.367 119.942 120.200 0.182 0.000 2.072 148 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 148 E C 1.923 178.625 176.600 0.170 0.000 0.985 148 E CA 1.215 57.758 56.400 0.239 0.000 0.801 148 E CB -0.321 29.488 29.700 0.182 0.000 0.750 148 E HN 0.217 nan 8.360 nan 0.000 0.452 149 Q N 0.078 119.946 119.800 0.113 0.000 2.364 149 Q HA -0.064 4.276 4.340 -0.000 0.000 0.207 149 Q C 1.654 177.703 176.000 0.081 0.000 0.970 149 Q CA 1.276 57.127 55.803 0.080 0.000 0.888 149 Q CB 0.296 29.063 28.738 0.048 0.000 0.951 149 Q HN 0.174 nan 8.270 nan 0.000 0.469 150 S N -2.888 112.872 115.700 0.101 0.000 2.539 150 S HA 0.308 4.778 4.470 -0.000 0.000 0.221 150 S C 1.290 175.931 174.600 0.069 0.000 0.987 150 S CA 0.143 58.383 58.200 0.067 0.000 0.929 150 S CB 0.835 64.063 63.200 0.047 0.000 0.832 150 S HN 0.410 nan 8.310 nan 0.000 0.492 151 G N 1.175 110.050 108.800 0.125 0.000 2.155 151 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 151 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 151 G C 1.107 176.100 174.900 0.156 0.000 0.983 151 G CA 0.261 45.443 45.100 0.136 0.000 0.676 151 G HN 1.199 nan 8.290 nan 0.000 0.528 152 A N 0.305 123.218 122.820 0.154 0.000 1.915 152 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 152 A C 2.915 180.743 177.584 0.406 0.000 1.198 152 A CA 3.275 55.394 52.037 0.137 0.000 0.647 152 A CB -1.070 17.935 19.000 0.008 0.000 0.825 152 A HN 1.973 nan 8.150 nan 0.000 0.456 153 A N -0.785 122.395 122.820 0.600 0.000 1.940 153 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 153 A C 1.857 179.561 177.584 0.201 0.000 1.176 153 A CA 2.123 54.386 52.037 0.376 0.000 0.631 153 A CB -0.502 18.574 19.000 0.126 0.000 0.814 153 A HN 0.505 nan 8.150 nan 0.000 0.446 154 E N -0.882 119.417 120.200 0.165 0.000 2.110 154 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 154 E C 1.918 178.560 176.600 0.070 0.000 0.988 154 E CA 1.247 57.702 56.400 0.092 0.000 0.804 154 E CB -0.517 29.230 29.700 0.078 0.000 0.745 154 E HN 0.802 nan 8.360 nan 0.000 0.458 155 H N -0.720 118.333 119.070 -0.029 0.000 2.293 155 H HA -0.136 4.419 4.556 -0.000 0.000 0.300 155 H C 1.553 176.809 175.328 -0.121 0.000 1.082 155 H CA 1.623 57.588 56.048 -0.138 0.000 1.308 155 H CB -0.139 29.446 29.762 -0.295 0.000 1.375 155 H HN 0.253 nan 8.280 nan 0.000 0.495 156 Y N 1.256 121.661 120.300 0.175 0.000 2.293 156 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 156 Y C 2.880 178.831 175.900 0.084 0.000 1.137 156 Y CA 1.233 59.416 58.100 0.139 0.000 1.202 156 Y CB -0.248 38.315 38.460 0.172 0.000 0.990 156 Y HN 0.145 nan 8.280 nan 0.000 0.537 157 K N 0.666 121.162 120.400 0.159 0.000 2.103 157 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 157 K C 2.230 178.848 176.600 0.030 0.000 1.048 157 K CA 1.205 57.532 56.287 0.066 0.000 0.930 157 K CB -0.284 32.229 32.500 0.021 0.000 0.716 157 K HN 0.294 nan 8.250 nan 0.000 0.444 158 A N 0.515 123.332 122.820 -0.005 0.000 1.898 158 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 158 A C 2.055 179.627 177.584 -0.020 0.000 1.181 158 A CA 1.408 53.419 52.037 -0.043 0.000 0.620 158 A CB -0.845 18.096 19.000 -0.099 0.000 0.819 158 A HN 0.603 nan 8.150 nan 0.000 0.442 159 Y N 0.686 120.922 120.300 -0.106 0.000 2.145 159 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 159 Y C 1.896 177.801 175.900 0.008 0.000 1.145 159 Y CA 1.863 59.929 58.100 -0.056 0.000 1.148 159 Y CB -0.418 38.021 38.460 -0.035 0.000 0.981 159 Y HN 0.196 nan 8.280 nan 0.000 0.507 160 L N 0.191 121.398 121.223 -0.027 0.000 2.042 160 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 160 L C 2.151 178.923 176.870 -0.164 0.000 1.076 160 L CA 2.032 56.804 54.840 -0.114 0.000 0.749 160 L CB -0.529 41.572 42.059 0.069 0.000 0.893 160 L HN 0.318 nan 8.230 nan 0.000 0.432 161 E N -0.668 119.467 120.200 -0.108 0.000 2.400 161 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 161 E C 1.698 178.231 176.600 -0.112 0.000 1.012 161 E CA 0.447 56.792 56.400 -0.092 0.000 0.875 161 E CB 0.209 29.877 29.700 -0.054 0.000 0.859 161 E HN 0.525 nan 8.360 nan 0.000 0.498 162 G N 1.213 109.932 108.800 -0.135 0.000 2.766 162 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.206 162 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.206 162 G C 1.023 175.846 174.900 -0.129 0.000 2.072 162 G CA -0.138 44.897 45.100 -0.108 0.000 0.798 162 G HN -0.001 nan 8.290 nan 0.000 0.703 163 E N -0.612 119.536 120.200 -0.086 0.000 2.095 163 E HA -0.300 4.050 4.350 -0.000 0.000 0.212 163 E C 2.487 179.061 176.600 -0.043 0.000 1.044 163 E CA 1.684 58.115 56.400 0.052 0.000 0.857 163 E CB -0.433 29.312 29.700 0.076 0.000 0.764 163 E HN 0.344 nan 8.360 nan 0.000 0.462 164 c N 0.338 118.657 118.600 -0.467 0.000 2.376 164 c HA -0.188 4.382 4.570 -0.000 0.000 0.275 164 c C 2.729 176.728 174.090 -0.152 0.000 1.200 164 c CA 1.280 57.401 56.329 -0.347 0.000 1.756 164 c CB -0.925 41.251 42.510 -0.557 0.000 2.050 164 c HN 0.263 nan 8.230 nan 0.000 0.460 165 V N 0.431 120.209 119.914 -0.226 0.000 2.237 165 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 165 V C 2.460 178.301 176.094 -0.422 0.000 1.046 165 V CA 2.477 64.586 62.300 -0.318 0.000 1.007 165 V CB -0.950 30.692 31.823 -0.301 0.000 0.638 165 V HN 0.578 nan 8.190 nan 0.000 0.445 166 E N -1.392 118.641 120.200 -0.279 0.000 2.219 166 E HA -0.267 4.083 4.350 -0.000 0.000 0.198 166 E C 1.977 178.370 176.600 -0.344 0.000 0.998 166 E CA 1.731 57.963 56.400 -0.281 0.000 0.818 166 E CB -0.150 29.439 29.700 -0.186 0.000 0.741 166 E HN 0.733 nan 8.360 nan 0.000 0.477 167 W N -0.257 120.873 121.300 -0.284 0.000 2.576 167 W HA 0.035 4.695 4.660 -0.000 0.000 0.275 167 W C 1.923 178.077 176.519 -0.609 0.000 1.241 167 W CA -0.166 56.905 57.345 -0.456 0.000 1.328 167 W CB -0.281 28.949 29.460 -0.384 0.000 1.092 167 W HN 0.101 nan 8.180 nan 0.000 0.586 168 L N 0.001 121.152 121.223 -0.119 0.000 2.079 168 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 168 L C 2.133 178.909 176.870 -0.158 0.000 1.081 168 L CA 2.166 56.977 54.840 -0.049 0.000 0.752 168 L CB -1.200 40.818 42.059 -0.068 0.000 0.896 168 L HN 0.145 nan 8.230 nan 0.000 0.433 169 H N -0.884 118.029 119.070 -0.263 0.000 2.290 169 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 169 H C 2.372 177.573 175.328 -0.212 0.000 1.087 169 H CA 1.411 57.306 56.048 -0.256 0.000 1.291 169 H CB -0.020 29.698 29.762 -0.074 0.000 1.369 169 H HN 0.315 nan 8.280 nan 0.000 0.492 170 R N 0.551 120.953 120.500 -0.163 0.000 2.083 170 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 170 R C 1.794 178.062 176.300 -0.053 0.000 1.137 170 R CA 1.797 57.777 56.100 -0.199 0.000 0.951 170 R CB -0.387 29.641 30.300 -0.454 0.000 0.851 170 R HN 0.295 nan 8.270 nan 0.000 0.434 171 Y N 1.176 121.487 120.300 0.019 0.000 2.053 171 Y HA -0.224 4.326 4.550 0.000 0.000 0.277 171 Y C 2.366 178.063 175.900 -0.339 0.000 1.159 171 Y CA 1.276 59.353 58.100 -0.040 0.000 1.125 171 Y CB -0.960 37.496 38.460 -0.006 0.000 0.969 171 Y HN 0.047 nan 8.280 nan 0.000 0.492 172 L N -0.205 120.891 121.223 -0.212 0.000 2.187 172 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 172 L C 2.300 179.045 176.870 -0.210 0.000 1.100 172 L CA 1.457 56.074 54.840 -0.372 0.000 0.765 172 L CB -0.473 41.201 42.059 -0.642 0.000 0.904 172 L HN 0.259 nan 8.230 nan 0.000 0.437 173 K N -0.328 120.026 120.400 -0.076 0.000 2.031 173 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 173 K C 1.747 178.310 176.600 -0.062 0.000 1.049 173 K CA 1.097 57.379 56.287 -0.008 0.000 0.939 173 K CB -0.218 32.298 32.500 0.027 0.000 0.717 173 K HN 0.275 nan 8.250 nan 0.000 0.438 174 N N 0.531 119.201 118.700 -0.050 0.000 2.443 174 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 174 N C 1.210 176.638 175.510 -0.137 0.000 1.037 174 N CA 0.934 53.989 53.050 0.008 0.000 0.896 174 N CB -0.024 38.583 38.487 0.200 0.000 0.959 174 N HN 0.261 nan 8.380 nan 0.000 0.442 175 G N 0.313 108.829 108.800 -0.473 0.000 3.936 175 G HA2 0.028 3.988 3.960 -0.000 0.000 0.296 175 G HA3 0.028 3.988 3.960 -0.000 0.000 0.296 175 G C 0.993 175.651 174.900 -0.403 0.000 1.121 175 G CA -0.239 44.390 45.100 -0.786 0.000 0.899 175 G HN 0.373 nan 8.290 nan 0.000 0.542 176 N N 1.175 119.758 118.700 -0.196 0.000 2.055 176 N HA -0.245 4.495 4.740 -0.000 0.000 0.200 176 N C 1.888 177.365 175.510 -0.054 0.000 1.037 176 N CA 2.386 55.384 53.050 -0.086 0.000 0.881 176 N CB -0.217 38.247 38.487 -0.037 0.000 1.075 176 N HN 0.175 nan 8.380 nan 0.000 0.470 177 A N -2.049 120.748 122.820 -0.037 0.000 2.390 177 A HA 0.246 4.566 4.320 -0.000 0.000 0.232 177 A C 1.643 179.231 177.584 0.007 0.000 1.233 177 A CA 0.394 52.430 52.037 -0.001 0.000 0.907 177 A CB -0.147 18.861 19.000 0.014 0.000 0.967 177 A HN 0.480 nan 8.150 nan 0.000 0.512 178 T N -0.476 114.067 114.554 -0.019 0.000 3.051 178 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 178 T C 0.980 175.682 174.700 0.002 0.000 1.085 178 T CA 0.451 62.562 62.100 0.018 0.000 1.109 178 T CB -0.014 68.892 68.868 0.063 0.000 0.921 178 T HN 0.262 nan 8.240 nan 0.000 0.488 179 L N 1.082 122.264 121.223 -0.069 0.000 3.110 179 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 179 L C 1.036 177.938 176.870 0.053 0.000 1.257 179 L CA -0.050 54.781 54.840 -0.016 0.000 1.038 179 L CB 0.380 42.364 42.059 -0.125 0.000 1.395 179 L HN 0.151 nan 8.230 nan 0.000 0.566 180 L N 0.678 121.937 121.223 0.060 0.000 2.127 180 L HA 0.096 4.436 4.340 -0.000 0.000 0.203 180 L C 1.172 178.120 176.870 0.129 0.000 1.080 180 L CA 1.473 56.365 54.840 0.088 0.000 0.768 180 L CB -0.193 41.903 42.059 0.062 0.000 0.924 180 L HN 0.424 nan 8.230 nan 0.000 0.444 181 R N -3.360 117.228 120.500 0.147 0.000 2.756 181 R HA 0.267 4.607 4.340 -0.000 0.000 0.273 181 R C -0.767 175.671 176.300 0.231 0.000 1.030 181 R CA -0.569 55.631 56.100 0.167 0.000 0.887 181 R CB 0.236 30.611 30.300 0.125 0.000 1.274 181 R HN -0.206 nan 8.270 nan 0.000 0.461 182 T N 0.997 115.685 114.554 0.223 0.000 2.937 182 T HA 0.052 4.402 4.350 -0.000 0.000 0.316 182 T C -0.789 174.059 174.700 0.246 0.000 1.079 182 T CA 0.690 62.955 62.100 0.275 0.000 1.131 182 T CB 0.205 69.212 68.868 0.231 0.000 1.000 182 T HN 0.407 nan 8.240 nan 0.000 0.549 183 D N 1.825 122.398 120.400 0.288 0.000 2.427 183 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 183 D C -0.351 176.013 176.300 0.107 0.000 1.076 183 D CA -0.146 53.973 54.000 0.198 0.000 0.849 183 D CB 0.756 41.691 40.800 0.225 0.000 1.052 183 D HN 0.305 nan 8.370 nan 0.000 0.515 184 S N 3.290 119.022 115.700 0.055 0.000 2.562 184 S HA 0.208 4.678 4.470 -0.000 0.000 0.281 184 S C -2.195 172.403 174.600 -0.004 0.000 1.333 184 S CA -1.107 57.069 58.200 -0.040 0.000 1.052 184 S CB 0.451 63.661 63.200 0.017 0.000 0.884 184 S HN 0.335 nan 8.310 nan 0.000 0.506 185 P HA 0.096 nan 4.420 nan 0.000 0.264 185 P C -0.649 176.722 177.300 0.119 0.000 1.193 185 P CA 0.121 63.284 63.100 0.105 0.000 0.763 185 P CB 0.265 31.935 31.700 -0.049 0.000 0.810 186 K N 2.174 122.683 120.400 0.182 0.000 2.240 186 K HA 0.686 5.005 4.320 -0.000 0.000 0.271 186 K C -0.401 176.332 176.600 0.221 0.000 1.018 186 K CA -0.636 55.745 56.287 0.157 0.000 0.874 186 K CB 1.774 34.358 32.500 0.140 0.000 1.098 186 K HN 0.418 nan 8.250 nan 0.000 0.458 187 A N 3.459 126.391 122.820 0.188 0.000 2.350 187 A HA 0.597 4.917 4.320 -0.000 0.000 0.324 187 A C -0.960 176.787 177.584 0.271 0.000 1.118 187 A CA -0.679 51.487 52.037 0.216 0.000 0.783 187 A CB 0.850 19.916 19.000 0.110 0.000 1.236 187 A HN 0.931 nan 8.150 nan 0.000 0.457 188 H N -0.848 118.340 119.070 0.198 0.000 2.990 188 H HA 0.776 5.332 4.556 -0.000 0.000 0.343 188 H C -2.017 173.478 175.328 0.277 0.000 1.270 188 H CA -1.018 55.148 56.048 0.197 0.000 1.118 188 H CB 0.992 30.841 29.762 0.145 0.000 1.861 188 H HN 0.477 nan 8.280 nan 0.000 0.544 189 V N 1.381 121.480 119.914 0.308 0.000 2.680 189 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 189 V C 0.213 176.451 176.094 0.239 0.000 1.052 189 V CA -0.480 61.959 62.300 0.232 0.000 0.908 189 V CB 1.684 33.643 31.823 0.228 0.000 1.001 189 V HN 1.064 nan 8.190 nan 0.000 0.431 190 T N -0.331 114.237 114.554 0.023 0.000 2.932 190 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 190 T C -0.798 173.625 174.700 -0.461 0.000 1.039 190 T CA -0.626 61.445 62.100 -0.048 0.000 1.024 190 T CB 1.631 70.504 68.868 0.008 0.000 1.090 190 T HN 0.807 nan 8.240 nan 0.000 0.496 191 H N 0.370 119.209 119.070 -0.386 0.000 2.481 191 H HA 0.461 5.017 4.556 -0.000 0.000 0.333 191 H C -0.817 174.437 175.328 -0.123 0.000 1.066 191 H CA -0.793 55.009 56.048 -0.411 0.000 1.209 191 H CB 0.732 30.435 29.762 -0.100 0.000 1.445 191 H HN 0.766 nan 8.280 nan 0.000 0.488 192 H N 5.112 124.277 119.070 0.158 0.000 2.600 192 H HA 0.225 4.781 4.556 -0.000 0.000 0.357 192 H C -2.446 172.902 175.328 0.034 0.000 1.106 192 H CA -2.652 53.422 56.048 0.044 0.000 1.193 192 H CB 1.794 31.543 29.762 -0.021 0.000 1.594 192 H HN 0.572 nan 8.280 nan 0.000 0.526 193 P HA 0.033 nan 4.420 nan 0.000 0.264 193 P C -0.155 177.167 177.300 0.036 0.000 1.193 193 P CA 0.289 63.414 63.100 0.042 0.000 0.763 193 P CB 1.291 32.995 31.700 0.007 0.000 0.810 194 R N 0.994 121.506 120.500 0.020 0.000 3.378 194 R HA 0.448 4.788 4.340 -0.000 0.000 0.224 194 R C 0.472 176.771 176.300 -0.002 0.000 1.689 194 R CA -0.697 55.403 56.100 0.001 0.000 0.985 194 R CB 0.421 30.710 30.300 -0.019 0.000 1.957 194 R HN 0.427 nan 8.270 nan 0.000 0.541 195 S N 1.722 117.417 115.700 -0.008 0.000 2.555 195 S HA -0.080 4.390 4.470 -0.000 0.000 0.264 195 S C 0.253 174.852 174.600 -0.002 0.000 1.378 195 S CA -0.093 58.103 58.200 -0.006 0.000 0.996 195 S CB 0.153 63.347 63.200 -0.011 0.000 0.869 195 S HN 0.365 nan 8.310 nan 0.000 0.546 196 K N 0.983 121.383 120.400 -0.000 0.000 2.504 196 K HA 0.011 4.331 4.320 -0.000 0.000 0.278 196 K C 1.255 177.859 176.600 0.006 0.000 1.025 196 K CA 1.110 57.400 56.287 0.004 0.000 1.093 196 K CB -0.728 31.774 32.500 0.004 0.000 0.873 196 K HN 1.125 nan 8.250 nan 0.000 0.483 197 G N 3.325 112.133 108.800 0.013 0.000 2.225 197 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 197 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 197 G C -0.166 174.740 174.900 0.011 0.000 1.024 197 G CA 0.922 46.033 45.100 0.018 0.000 0.784 197 G HN 0.700 nan 8.290 nan 0.000 0.507 198 E N -0.912 119.290 120.200 0.004 0.000 2.274 198 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 198 E C -0.030 176.560 176.600 -0.017 0.000 0.891 198 E CA -0.538 55.849 56.400 -0.021 0.000 0.784 198 E CB 2.271 31.953 29.700 -0.030 0.000 1.225 198 E HN 0.800 nan 8.360 nan 0.000 0.412 199 V N 0.496 120.389 119.914 -0.035 0.000 3.046 199 V HA 0.746 4.866 4.120 -0.000 0.000 0.316 199 V C -0.311 175.699 176.094 -0.140 0.000 1.104 199 V CA -0.632 61.668 62.300 -0.001 0.000 1.006 199 V CB 1.999 33.944 31.823 0.204 0.000 1.058 199 V HN 0.577 nan 8.190 nan 0.000 0.440 200 T N 3.638 118.121 114.554 -0.117 0.000 2.794 200 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 200 T C -0.407 174.035 174.700 -0.430 0.000 0.987 200 T CA -0.216 61.731 62.100 -0.256 0.000 0.993 200 T CB 0.940 69.728 68.868 -0.134 0.000 0.939 200 T HN 0.622 nan 8.240 nan 0.000 0.449 201 L N 3.421 124.267 121.223 -0.629 0.000 2.287 201 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 201 L C 0.192 176.750 176.870 -0.519 0.000 1.022 201 L CA -0.835 53.562 54.840 -0.738 0.000 0.814 201 L CB 1.362 42.798 42.059 -1.039 0.000 1.217 201 L HN 0.393 nan 8.230 nan 0.000 0.420 202 R N 2.678 122.981 120.500 -0.328 0.000 2.310 202 R HA 0.375 4.715 4.340 -0.000 0.000 0.324 202 R C -1.087 175.308 176.300 0.160 0.000 0.955 202 R CA -0.237 55.777 56.100 -0.145 0.000 0.830 202 R CB 1.224 31.338 30.300 -0.311 0.000 1.154 202 R HN 0.666 nan 8.270 nan 0.000 0.458 203 c N 6.756 125.557 118.600 0.334 0.000 2.285 203 c HA 0.552 5.122 4.570 -0.000 0.000 0.335 203 c C -1.035 173.108 174.090 0.089 0.000 1.267 203 c CA -0.583 55.872 56.329 0.210 0.000 1.762 203 c CB -0.758 41.730 42.510 -0.037 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.152 125.415 121.300 -0.061 0.000 2.573 204 W HA 0.621 5.281 4.660 -0.000 0.000 0.326 204 W C -0.113 176.453 176.519 0.079 0.000 1.049 204 W CA -0.407 56.938 57.345 -0.000 0.000 1.220 204 W CB 1.530 30.819 29.460 -0.287 0.000 1.373 204 W HN 0.877 nan 8.180 nan 0.000 0.507 205 A N 4.634 127.718 122.820 0.440 0.000 2.311 205 A HA 0.841 5.161 4.320 -0.000 0.000 0.306 205 A C -1.349 176.546 177.584 0.518 0.000 1.189 205 A CA -0.550 51.757 52.037 0.450 0.000 0.791 205 A CB 0.455 19.728 19.000 0.454 0.000 1.172 205 A HN 0.679 nan 8.150 nan 0.000 0.481 206 L N 1.300 122.777 121.223 0.423 0.000 2.323 206 L HA 0.723 5.063 4.340 -0.000 0.000 0.265 206 L C 1.182 178.163 176.870 0.184 0.000 1.012 206 L CA -0.562 54.445 54.840 0.279 0.000 0.820 206 L CB 1.873 44.094 42.059 0.269 0.000 1.334 206 L HN 1.126 nan 8.230 nan 0.000 0.427 207 G N 1.935 110.757 108.800 0.036 0.000 2.393 207 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.299 207 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.299 207 G C -0.507 174.447 174.900 0.090 0.000 0.990 207 G CA 0.615 45.724 45.100 0.016 0.000 1.118 207 G HN 0.502 nan 8.290 nan 0.000 0.513 208 F N -1.449 118.587 119.950 0.143 0.000 2.556 208 F HA 0.896 5.423 4.527 -0.000 0.000 0.327 208 F C -0.454 175.546 175.800 0.333 0.000 1.059 208 F CA -3.287 54.753 58.000 0.066 0.000 0.953 208 F CB 1.448 40.306 39.000 -0.236 0.000 1.227 208 F HN 0.219 nan 8.300 nan 0.000 0.478 209 Y N 1.635 122.216 120.300 0.467 0.000 2.482 209 Y HA 0.604 5.154 4.550 -0.000 0.000 0.334 209 Y C -3.181 173.006 175.900 0.478 0.000 1.091 209 Y CA -2.646 55.757 58.100 0.504 0.000 1.027 209 Y CB 2.428 41.088 38.460 0.334 0.000 1.306 209 Y HN 0.455 nan 8.280 nan 0.000 0.446 210 P HA 0.322 nan 4.420 nan 0.000 0.274 210 P C -0.110 177.116 177.300 -0.123 0.000 1.256 210 P CA 0.603 63.174 63.100 -0.881 0.000 0.795 210 P CB 0.917 32.192 31.700 -0.708 0.000 1.038 211 A N 0.719 123.295 122.820 -0.407 0.000 1.842 211 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 211 A C 0.389 177.953 177.584 -0.033 0.000 1.206 211 A CA 1.464 53.241 52.037 -0.432 0.000 0.630 211 A CB -1.864 16.615 19.000 -0.869 0.000 0.839 211 A HN 0.624 nan 8.150 nan 0.000 0.447 212 D N -0.374 119.921 120.400 -0.175 0.000 2.973 212 D HA 0.091 4.731 4.640 -0.000 0.000 0.214 212 D C -0.232 175.957 176.300 -0.185 0.000 1.079 212 D CA 1.399 55.298 54.000 -0.167 0.000 0.797 212 D CB 0.332 41.004 40.800 -0.213 0.000 1.168 212 D HN 0.444 nan 8.370 nan 0.000 0.515 213 I N 0.241 120.722 120.570 -0.148 0.000 2.836 213 I HA 0.119 4.289 4.170 -0.000 0.000 0.298 213 I C -1.434 174.626 176.117 -0.095 0.000 1.600 213 I CA -0.321 60.866 61.300 -0.189 0.000 0.972 213 I CB 2.383 40.119 38.000 -0.441 0.000 1.385 213 I HN 0.238 nan 8.210 nan 0.000 0.520 214 T N 5.731 120.259 114.554 -0.042 0.000 2.952 214 T HA 0.645 4.995 4.350 -0.000 0.000 0.305 214 T C -1.372 173.386 174.700 0.096 0.000 1.064 214 T CA -0.438 61.662 62.100 -0.000 0.000 1.008 214 T CB 1.828 70.650 68.868 -0.077 0.000 1.078 214 T HN 0.230 nan 8.240 nan 0.000 0.459 215 L N 3.117 124.370 121.223 0.051 0.000 2.386 215 L HA 0.828 5.168 4.340 -0.000 0.000 0.271 215 L C 0.188 177.085 176.870 0.045 0.000 0.993 215 L CA -0.309 54.555 54.840 0.039 0.000 0.819 215 L CB 2.204 44.266 42.059 0.005 0.000 1.294 215 L HN 0.931 nan 8.230 nan 0.000 0.414 216 T N -1.998 112.564 114.554 0.012 0.000 2.933 216 T HA 0.597 4.947 4.350 -0.000 0.000 0.305 216 T C -1.380 173.298 174.700 -0.037 0.000 1.092 216 T CA -0.677 61.457 62.100 0.057 0.000 1.008 216 T CB 0.932 69.879 68.868 0.131 0.000 1.102 216 T HN 0.334 nan 8.240 nan 0.000 0.469 217 W N 1.336 122.682 121.300 0.076 0.000 2.478 217 W HA 0.597 5.257 4.660 -0.000 0.000 0.318 217 W C 0.122 176.703 176.519 0.103 0.000 1.062 217 W CA -0.510 56.888 57.345 0.088 0.000 1.210 217 W CB 1.922 31.427 29.460 0.076 0.000 1.325 217 W HN 0.652 nan 8.180 nan 0.000 0.496 218 Q N 2.605 122.610 119.800 0.342 0.000 2.333 218 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 218 Q C -1.183 174.912 176.000 0.158 0.000 1.012 218 Q CA -1.272 54.653 55.803 0.202 0.000 0.824 218 Q CB 2.320 31.120 28.738 0.104 0.000 1.290 218 Q HN 0.284 nan 8.270 nan 0.000 0.449 219 L N 4.853 126.103 121.223 0.046 0.000 2.288 219 L HA 0.234 4.574 4.340 -0.000 0.000 0.283 219 L C -0.517 176.266 176.870 -0.146 0.000 1.072 219 L CA 0.060 54.777 54.840 -0.204 0.000 0.862 219 L CB -0.416 41.508 42.059 -0.224 0.000 1.245 219 L HN 0.797 nan 8.230 nan 0.000 0.432 220 N N 2.905 121.518 118.700 -0.145 0.000 2.716 220 N HA -0.154 4.586 4.740 -0.000 0.000 0.250 220 N C 0.544 176.032 175.510 -0.036 0.000 1.033 220 N CA 1.411 54.412 53.050 -0.081 0.000 0.727 220 N CB -1.380 37.050 38.487 -0.094 0.000 0.950 220 N HN 1.064 nan 8.380 nan 0.000 0.541 221 G N -1.601 107.191 108.800 -0.013 0.000 3.465 221 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.196 221 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.196 221 G C -0.580 174.330 174.900 0.016 0.000 1.170 221 G CA -0.044 45.057 45.100 0.001 0.000 0.887 221 G HN 0.757 nan 8.290 nan 0.000 0.444 222 E N 1.235 121.447 120.200 0.019 0.000 2.221 222 E HA 0.654 5.004 4.350 -0.000 0.000 0.268 222 E C -0.722 175.913 176.600 0.058 0.000 0.933 222 E CA -0.925 55.495 56.400 0.033 0.000 0.809 222 E CB 1.851 31.566 29.700 0.025 0.000 1.190 222 E HN 0.389 nan 8.360 nan 0.000 0.406 223 E N 0.707 120.945 120.200 0.064 0.000 2.390 223 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 223 E C -0.758 175.897 176.600 0.092 0.000 1.076 223 E CA -0.466 55.987 56.400 0.089 0.000 0.905 223 E CB 0.806 30.547 29.700 0.068 0.000 0.984 223 E HN 0.152 nan 8.360 nan 0.000 0.427 224 L N 2.745 124.046 121.223 0.130 0.000 2.445 224 L HA 0.176 4.516 4.340 -0.000 0.000 0.252 224 L C 0.337 177.271 176.870 0.107 0.000 1.105 224 L CA 0.155 55.073 54.840 0.129 0.000 0.943 224 L CB 0.796 42.973 42.059 0.197 0.000 1.277 224 L HN 0.421 nan 8.230 nan 0.000 0.465 225 T N 0.837 115.433 114.554 0.069 0.000 3.215 225 T HA -0.014 4.335 4.350 -0.000 0.000 0.254 225 T C 0.935 175.659 174.700 0.040 0.000 1.149 225 T CA 0.225 62.357 62.100 0.052 0.000 1.042 225 T CB -0.357 68.529 68.868 0.031 0.000 0.966 225 T HN 0.430 nan 8.240 nan 0.000 0.534 226 Q N 2.610 122.437 119.800 0.045 0.000 2.514 226 Q HA -0.095 4.245 4.340 -0.000 0.000 0.243 226 Q C -0.213 175.795 176.000 0.013 0.000 1.339 226 Q CA 0.461 56.281 55.803 0.028 0.000 0.879 226 Q CB -1.407 27.353 28.738 0.036 0.000 1.625 226 Q HN 0.484 nan 8.270 nan 0.000 0.542 227 D N 1.965 122.371 120.400 0.010 0.000 2.713 227 D HA -0.242 4.398 4.640 -0.000 0.000 0.231 227 D C -0.094 176.205 176.300 -0.000 0.000 1.173 227 D CA 0.581 54.583 54.000 0.003 0.000 0.628 227 D CB -0.482 40.315 40.800 -0.005 0.000 1.033 227 D HN 0.621 nan 8.370 nan 0.000 0.419 228 M N 1.086 120.697 119.600 0.019 0.000 2.246 228 M HA 0.029 4.509 4.480 -0.000 0.000 0.350 228 M C 0.136 176.463 176.300 0.046 0.000 1.406 228 M CA 0.291 55.611 55.300 0.034 0.000 1.089 228 M CB 0.637 33.297 32.600 0.099 0.000 1.782 228 M HN 0.204 nan 8.290 nan 0.000 0.457 229 E N 5.848 126.088 120.200 0.067 0.000 2.174 229 E HA 0.477 4.827 4.350 -0.000 0.000 0.282 229 E C -1.584 175.099 176.600 0.139 0.000 0.992 229 E CA -0.786 55.674 56.400 0.100 0.000 0.803 229 E CB 0.827 30.617 29.700 0.149 0.000 1.090 229 E HN 0.618 nan 8.360 nan 0.000 0.396 230 L N 2.484 123.651 121.223 -0.093 0.000 2.161 230 L HA 0.757 5.097 4.340 -0.000 0.000 0.248 230 L C -0.579 175.856 176.870 -0.724 0.000 1.088 230 L CA -1.167 53.430 54.840 -0.405 0.000 0.987 230 L CB 0.231 42.166 42.059 -0.207 0.000 1.563 230 L HN 0.339 nan 8.230 nan 0.000 0.472 231 V N -2.853 116.583 119.914 -0.796 0.000 3.049 231 V HA 0.622 4.741 4.120 -0.000 0.000 0.309 231 V C -0.526 175.355 176.094 -0.355 0.000 1.148 231 V CA -0.588 61.335 62.300 -0.628 0.000 0.990 231 V CB 1.739 33.037 31.823 -0.874 0.000 1.039 231 V HN 1.158 nan 8.190 nan 0.000 0.430 232 E N 1.872 121.943 120.200 -0.215 0.000 2.413 232 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 232 E C -0.210 176.339 176.600 -0.085 0.000 1.015 232 E CA -0.023 56.306 56.400 -0.118 0.000 0.916 232 E CB 0.892 30.550 29.700 -0.070 0.000 0.947 232 E HN 0.791 nan 8.360 nan 0.000 0.440 233 T N 4.189 118.726 114.554 -0.028 0.000 2.928 233 T HA 0.165 4.515 4.350 -0.000 0.000 0.305 233 T C -0.005 174.759 174.700 0.107 0.000 1.035 233 T CA 0.007 62.138 62.100 0.051 0.000 1.145 233 T CB 0.136 69.048 68.868 0.073 0.000 0.963 233 T HN 0.445 nan 8.240 nan 0.000 0.545 234 R N 2.995 123.596 120.500 0.167 0.000 2.854 234 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 234 R C -3.173 173.267 176.300 0.234 0.000 0.994 234 R CA -2.467 53.747 56.100 0.190 0.000 0.945 234 R CB 0.449 30.809 30.300 0.101 0.000 1.194 234 R HN 0.255 nan 8.270 nan 0.000 0.476 235 P HA 0.132 nan 4.420 nan 0.000 0.281 235 P C -0.242 176.958 177.300 -0.167 0.000 1.252 235 P CA -0.389 62.579 63.100 -0.221 0.000 0.778 235 P CB 1.502 33.114 31.700 -0.147 0.000 0.895 236 A N 3.216 125.891 122.820 -0.242 0.000 2.066 236 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 236 A C 1.693 179.215 177.584 -0.104 0.000 1.157 236 A CA 1.449 53.415 52.037 -0.118 0.000 0.670 236 A CB -1.336 17.595 19.000 -0.114 0.000 0.804 236 A HN 0.691 nan 8.150 nan 0.000 0.453 237 G N -0.107 108.600 108.800 -0.156 0.000 2.195 237 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.224 237 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.224 237 G C 0.313 175.146 174.900 -0.112 0.000 0.990 237 G CA 0.790 45.823 45.100 -0.111 0.000 0.639 237 G HN 0.858 nan 8.290 nan 0.000 0.514 238 D N -0.277 120.044 120.400 -0.133 0.000 2.424 238 D HA 0.457 5.096 4.640 -0.000 0.000 0.220 238 D C 1.678 177.894 176.300 -0.141 0.000 1.150 238 D CA 0.574 54.509 54.000 -0.109 0.000 0.831 238 D CB -0.238 40.514 40.800 -0.080 0.000 0.981 238 D HN 1.547 nan 8.370 nan 0.000 0.500 239 G N 0.062 108.736 108.800 -0.212 0.000 2.258 239 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.233 239 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.233 239 G C 0.616 175.332 174.900 -0.307 0.000 1.006 239 G CA 0.385 45.337 45.100 -0.246 0.000 0.620 239 G HN 0.798 nan 8.290 nan 0.000 0.511 240 T N -1.230 113.151 114.554 -0.289 0.000 2.884 240 T HA 0.786 5.136 4.350 -0.000 0.000 0.277 240 T C -0.038 174.307 174.700 -0.592 0.000 0.976 240 T CA -0.552 61.408 62.100 -0.232 0.000 0.956 240 T CB 1.907 70.717 68.868 -0.098 0.000 1.113 240 T HN 0.415 nan 8.240 nan 0.000 0.554 241 F N -0.315 119.426 119.950 -0.348 0.000 2.631 241 F HA 0.617 5.144 4.527 -0.000 0.000 0.328 241 F C 0.345 175.781 175.800 -0.606 0.000 1.067 241 F CA -0.978 56.752 58.000 -0.451 0.000 0.969 241 F CB 2.326 41.051 39.000 -0.458 0.000 1.332 241 F HN 0.600 nan 8.300 nan 0.000 0.490 242 Q N 0.716 120.467 119.800 -0.080 0.000 2.484 242 Q HA 0.723 5.063 4.340 -0.000 0.000 0.285 242 Q C -1.498 174.607 176.000 0.174 0.000 1.097 242 Q CA -1.371 54.473 55.803 0.069 0.000 0.802 242 Q CB 3.700 32.563 28.738 0.208 0.000 1.444 242 Q HN 0.534 nan 8.270 nan 0.000 0.429 243 K N 0.901 121.458 120.400 0.261 0.000 2.653 243 K HA 0.377 4.697 4.320 -0.000 0.000 0.274 243 K C -2.146 174.519 176.600 0.109 0.000 0.974 243 K CA -0.577 55.783 56.287 0.122 0.000 0.868 243 K CB 1.614 34.251 32.500 0.228 0.000 1.408 243 K HN 0.804 nan 8.250 nan 0.000 0.397 244 W N 1.020 122.218 121.300 -0.169 0.000 3.075 244 W HA 0.831 5.491 4.660 0.000 0.000 0.334 244 W C -2.087 174.318 176.519 -0.190 0.000 1.243 244 W CA -0.976 56.168 57.345 -0.336 0.000 1.170 244 W CB 1.403 30.279 29.460 -0.973 0.000 1.452 244 W HN 0.743 nan 8.180 nan 0.000 0.572 245 A N 2.012 125.113 122.820 0.468 0.000 2.488 245 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 245 A C -0.855 177.109 177.584 0.634 0.000 1.044 245 A CA -0.236 52.087 52.037 0.477 0.000 0.693 245 A CB 1.535 20.714 19.000 0.298 0.000 1.272 245 A HN 1.101 nan 8.150 nan 0.000 0.402 246 S N 0.068 116.018 115.700 0.417 0.000 2.697 246 S HA 0.936 5.406 4.470 -0.000 0.000 0.289 246 S C -0.514 173.910 174.600 -0.294 0.000 1.149 246 S CA -0.146 58.049 58.200 -0.009 0.000 0.850 246 S CB 1.427 64.568 63.200 -0.099 0.000 1.151 246 S HN 2.168 nan 8.310 nan 0.000 0.491 247 V N -1.642 117.890 119.914 -0.636 0.000 3.120 247 V HA 0.825 4.945 4.120 -0.000 0.000 0.303 247 V C -0.452 175.312 176.094 -0.550 0.000 1.238 247 V CA -0.926 61.023 62.300 -0.586 0.000 1.008 247 V CB 1.034 32.370 31.823 -0.812 0.000 1.064 247 V HN 1.389 nan 8.190 nan 0.000 0.434 248 V N 0.362 120.044 119.914 -0.388 0.000 2.432 248 V HA 0.905 5.025 4.120 -0.000 0.000 0.275 248 V C -0.171 175.685 176.094 -0.395 0.000 1.043 248 V CA -0.393 61.714 62.300 -0.321 0.000 0.925 248 V CB 0.891 32.603 31.823 -0.186 0.000 0.985 248 V HN 0.846 nan 8.190 nan 0.000 0.466 249 V N 5.657 125.321 119.914 -0.417 0.000 2.841 249 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 249 V C -2.564 173.410 176.094 -0.200 0.000 1.090 249 V CA -1.995 60.037 62.300 -0.446 0.000 0.930 249 V CB 2.779 34.116 31.823 -0.809 0.000 1.014 249 V HN 0.806 nan 8.190 nan 0.000 0.425 250 P HA 0.187 nan 4.420 nan 0.000 0.271 250 P C -0.122 177.187 177.300 0.015 0.000 1.226 250 P CA -0.153 62.942 63.100 -0.008 0.000 0.765 250 P CB 0.419 32.141 31.700 0.036 0.000 0.835 251 L N 3.397 124.641 121.223 0.034 0.000 2.653 251 L HA -0.016 4.324 4.340 -0.000 0.000 0.288 251 L C 1.537 178.465 176.870 0.096 0.000 1.243 251 L CA 1.727 56.619 54.840 0.087 0.000 0.906 251 L CB -0.520 41.592 42.059 0.088 0.000 1.154 251 L HN 0.826 nan 8.230 nan 0.000 0.498 252 G N 3.208 112.088 108.800 0.134 0.000 2.579 252 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.222 252 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.222 252 G C 0.823 175.799 174.900 0.127 0.000 1.201 252 G CA 0.353 45.531 45.100 0.128 0.000 0.710 252 G HN 0.627 nan 8.290 nan 0.000 0.516 253 K N 1.970 122.441 120.400 0.117 0.000 2.790 253 K HA 0.155 4.475 4.320 -0.000 0.000 0.229 253 K C 1.768 178.503 176.600 0.224 0.000 1.040 253 K CA 0.623 56.995 56.287 0.141 0.000 1.211 253 K CB 0.003 32.581 32.500 0.131 0.000 1.002 253 K HN 0.757 nan 8.250 nan 0.000 0.479 254 E N -0.157 120.167 120.200 0.206 0.000 2.190 254 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 254 E C 1.247 178.039 176.600 0.321 0.000 0.978 254 E CA 0.319 56.864 56.400 0.243 0.000 0.839 254 E CB 0.052 29.789 29.700 0.062 0.000 0.787 254 E HN 0.164 nan 8.360 nan 0.000 0.473 255 Q N 1.474 121.436 119.800 0.269 0.000 2.368 255 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 255 Q C 1.469 177.577 176.000 0.179 0.000 0.982 255 Q CA 1.073 57.025 55.803 0.248 0.000 0.884 255 Q CB -0.352 28.492 28.738 0.177 0.000 0.933 255 Q HN 0.529 nan 8.270 nan 0.000 0.460 256 N N -1.369 117.399 118.700 0.112 0.000 2.336 256 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 256 N C -0.327 175.125 175.510 -0.098 0.000 1.113 256 N CA 0.058 53.094 53.050 -0.023 0.000 0.858 256 N CB -0.041 38.378 38.487 -0.114 0.000 0.970 256 N HN 0.138 nan 8.380 nan 0.000 0.471 257 Y N 2.166 122.546 120.300 0.133 0.000 2.365 257 Y HA 0.238 4.788 4.550 -0.000 0.000 0.340 257 Y C 0.953 177.045 175.900 0.320 0.000 1.016 257 Y CA -0.434 57.797 58.100 0.218 0.000 1.196 257 Y CB 1.095 39.638 38.460 0.138 0.000 1.167 257 Y HN -0.053 nan 8.280 nan 0.000 0.509 258 T N 0.240 115.023 114.554 0.381 0.000 2.863 258 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 258 T C -0.726 173.904 174.700 -0.117 0.000 1.009 258 T CA -0.919 61.267 62.100 0.143 0.000 0.989 258 T CB 1.199 70.098 68.868 0.052 0.000 1.004 258 T HN 0.730 nan 8.240 nan 0.000 0.455 259 c N 2.991 121.271 118.600 -0.534 0.000 2.391 259 c HA 0.835 5.405 4.570 -0.000 0.000 0.339 259 c C -0.127 173.699 174.090 -0.439 0.000 1.205 259 c CA -0.568 55.220 56.329 -0.902 0.000 1.937 259 c CB 0.271 41.955 42.510 -1.378 0.000 2.341 259 c HN 1.082 nan 8.230 nan 0.000 0.516 260 R N 2.991 123.284 120.500 -0.346 0.000 2.621 260 R HA 0.737 5.077 4.340 -0.000 0.000 0.292 260 R C -1.565 174.565 176.300 -0.283 0.000 0.969 260 R CA -0.487 55.432 56.100 -0.301 0.000 0.887 260 R CB 2.217 32.368 30.300 -0.249 0.000 1.180 260 R HN 0.639 nan 8.270 nan 0.000 0.450 261 V N 4.242 123.938 119.914 -0.364 0.000 2.407 261 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 261 V C -1.256 174.654 176.094 -0.308 0.000 1.018 261 V CA -0.884 61.283 62.300 -0.222 0.000 0.842 261 V CB 1.085 32.823 31.823 -0.142 0.000 0.996 261 V HN 0.615 nan 8.190 nan 0.000 0.426 262 Y N 4.133 124.377 120.300 -0.093 0.000 2.353 262 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 262 Y C 0.247 176.090 175.900 -0.094 0.000 0.972 262 Y CA -0.464 57.586 58.100 -0.083 0.000 1.157 262 Y CB 0.767 39.174 38.460 -0.089 0.000 1.157 262 Y HN 0.669 nan 8.280 nan 0.000 0.495 263 H N 2.772 121.803 119.070 -0.064 0.000 3.012 263 H HA 0.145 4.701 4.556 -0.000 0.000 0.367 263 H C 0.194 175.476 175.328 -0.078 0.000 1.211 263 H CA -0.545 55.417 56.048 -0.144 0.000 1.139 263 H CB 2.307 31.901 29.762 -0.281 0.000 1.838 263 H HN 0.865 nan 8.280 nan 0.000 0.550 264 E N 2.065 122.029 120.200 -0.393 0.000 2.482 264 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 264 E C 0.395 177.027 176.600 0.053 0.000 1.047 264 E CA 0.686 56.998 56.400 -0.147 0.000 0.869 264 E CB -0.016 29.519 29.700 -0.276 0.000 0.836 264 E HN 0.682 nan 8.360 nan 0.000 0.520 265 G N 1.397 110.348 108.800 0.252 0.000 3.502 265 G HA2 0.218 4.178 3.960 -0.000 0.000 0.267 265 G HA3 0.218 4.178 3.960 -0.000 0.000 0.267 265 G C -0.206 174.771 174.900 0.128 0.000 1.090 265 G CA -0.421 44.781 45.100 0.171 0.000 0.795 265 G HN 0.086 nan 8.290 nan 0.000 0.535 266 L N 1.129 122.426 121.223 0.123 0.000 2.289 266 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 266 L C -0.965 175.926 176.870 0.035 0.000 1.049 266 L CA -2.348 52.533 54.840 0.067 0.000 0.804 266 L CB 1.732 43.827 42.059 0.061 0.000 1.195 266 L HN -0.114 nan 8.230 nan 0.000 0.428 267 P HA -0.125 nan 4.420 nan 0.000 0.214 267 P C -0.806 176.494 177.300 0.001 0.000 1.169 267 P CA 1.350 64.457 63.100 0.011 0.000 0.908 267 P CB 0.363 32.067 31.700 0.007 0.000 0.791 268 E N -2.716 117.476 120.200 -0.014 0.000 2.449 268 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 268 E C -2.875 173.680 176.600 -0.075 0.000 0.992 268 E CA -2.551 53.830 56.400 -0.032 0.000 0.807 268 E CB 0.347 30.026 29.700 -0.034 0.000 1.350 268 E HN -0.183 nan 8.360 nan 0.000 0.462 269 P HA -0.012 nan 4.420 nan 0.000 0.266 269 P C -0.740 176.410 177.300 -0.250 0.000 1.193 269 P CA 0.246 63.160 63.100 -0.309 0.000 0.770 269 P CB 0.424 31.784 31.700 -0.566 0.000 0.836 270 L N 2.059 123.126 121.223 -0.260 0.000 2.399 270 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 270 L C 0.396 177.149 176.870 -0.195 0.000 1.114 270 L CA 0.090 54.828 54.840 -0.170 0.000 0.804 270 L CB 0.805 42.791 42.059 -0.121 0.000 1.146 270 L HN 0.321 nan 8.230 nan 0.000 0.451 271 T N 3.890 118.370 114.554 -0.124 0.000 2.906 271 T HA 0.595 4.945 4.350 -0.000 0.000 0.302 271 T C -0.563 174.099 174.700 -0.063 0.000 1.002 271 T CA -0.436 61.597 62.100 -0.111 0.000 0.988 271 T CB 0.744 69.565 68.868 -0.079 0.000 0.972 271 T HN 0.218 nan 8.240 nan 0.000 0.447 272 L N 3.930 125.101 121.223 -0.087 0.000 2.381 272 L HA 0.689 5.029 4.340 -0.000 0.000 0.274 272 L C 0.611 177.469 176.870 -0.020 0.000 0.988 272 L CA -1.167 53.665 54.840 -0.014 0.000 0.824 272 L CB 1.602 43.659 42.059 -0.003 0.000 1.263 272 L HN 0.510 nan 8.230 nan 0.000 0.410 273 R N 0.832 121.397 120.500 0.109 0.000 2.740 273 R HA 0.458 4.798 4.340 -0.000 0.000 0.223 273 R C -0.253 176.246 176.300 0.331 0.000 1.362 273 R CA -0.835 55.382 56.100 0.194 0.000 1.069 273 R CB 0.189 30.614 30.300 0.208 0.000 1.739 273 R HN 0.503 nan 8.270 nan 0.000 0.533 274 W N 0.000 121.441 121.300 0.236 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.444 57.345 0.165 0.000 1.226 274 W CB 0.000 29.529 29.460 0.115 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535