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 3kcs_1_A DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK VHMEGSVNGH VFEIEGEGEG RPYEGTQTAK LKVTKGGPLP DATA SEQUENCE FTWDILSPQF XXXSNAYVKH PADIPDYFKL SFPEGFKWER VMKFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLR GTNFPSDGPV MQKKTMGWEA LSERMYPEDG DATA SEQUENCE ALKGEVKPRV KLKDGGHYDA EVKTTYKAKK PVQLPGAYNV NRKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.588 177.584 0.006 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 19.016 19.000 0.027 0.000 0.831 7 I N -2.358 118.203 120.570 -0.016 0.000 2.947 7 I HA 0.707 4.880 4.170 0.005 0.000 0.314 7 I C -0.402 175.688 176.117 -0.046 0.000 1.028 7 I CA -1.399 59.906 61.300 0.008 0.000 1.077 7 I CB 1.524 39.544 38.000 0.032 0.000 1.274 7 I HN 0.017 nan 8.210 nan 0.000 0.485 8 I N 3.459 124.040 120.570 0.018 0.000 2.291 8 I HA 0.258 4.431 4.170 0.005 0.000 0.292 8 I C 0.264 176.464 176.117 0.138 0.000 1.064 8 I CA -0.378 60.913 61.300 -0.014 0.000 1.269 8 I CB 0.335 38.344 38.000 0.016 0.000 1.418 8 I HN 0.578 nan 8.210 nan 0.000 0.485 9 K N 4.947 125.375 120.400 0.046 0.000 2.138 9 K HA 0.164 4.488 4.320 0.005 0.000 0.251 9 K C 0.844 177.600 176.600 0.261 0.000 1.015 9 K CA -0.545 55.822 56.287 0.133 0.000 0.917 9 K CB 1.014 33.556 32.500 0.070 0.000 1.021 9 K HN 0.491 nan 8.250 nan 0.000 0.485 10 E N 0.298 120.660 120.200 0.270 0.000 2.265 10 E HA -0.151 4.203 4.350 0.005 0.000 0.196 10 E C -0.207 176.600 176.600 0.346 0.000 0.996 10 E CA 1.003 57.607 56.400 0.341 0.000 0.832 10 E CB 0.046 29.875 29.700 0.216 0.000 0.756 10 E HN 0.287 nan 8.360 nan 0.000 0.491 11 F N 0.719 120.755 119.950 0.145 0.000 2.518 11 F HA 0.403 4.933 4.527 0.005 0.000 0.323 11 F C -0.940 174.926 175.800 0.109 0.000 1.129 11 F CA -0.904 57.181 58.000 0.142 0.000 0.920 11 F CB 1.074 40.138 39.000 0.105 0.000 1.160 11 F HN -0.319 nan 8.300 nan 0.000 0.440 12 M N 6.050 125.275 119.600 -0.625 0.000 2.446 12 M HA 0.452 4.935 4.480 0.005 0.000 0.294 12 M C -0.713 175.293 176.300 -0.490 0.000 1.158 12 M CA -0.501 54.507 55.300 -0.487 0.000 0.899 12 M CB 2.843 35.304 32.600 -0.233 0.000 1.687 12 M HN 0.647 nan 8.290 nan 0.000 0.455 13 R N 1.514 121.791 120.500 -0.372 0.000 2.573 13 R HA 0.833 5.176 4.340 0.005 0.000 0.272 13 R C -0.940 175.425 176.300 0.110 0.000 1.009 13 R CA -0.430 55.572 56.100 -0.164 0.000 1.059 13 R CB 1.435 31.652 30.300 -0.137 0.000 1.112 13 R HN 0.607 nan 8.270 nan 0.000 0.517 14 F N -1.584 118.359 119.950 -0.011 0.000 2.613 14 F HA 0.630 5.159 4.527 0.004 0.000 0.314 14 F C -1.160 174.584 175.800 -0.093 0.000 1.075 14 F CA -1.341 56.607 58.000 -0.087 0.000 0.945 14 F CB 1.397 40.241 39.000 -0.260 0.000 1.310 14 F HN -0.012 nan 8.300 nan 0.000 0.467 15 K N 2.157 122.681 120.400 0.207 0.000 2.316 15 K HA 0.738 5.061 4.320 0.005 0.000 0.251 15 K C -1.587 175.194 176.600 0.302 0.000 0.934 15 K CA -0.930 55.477 56.287 0.199 0.000 0.802 15 K CB 2.693 35.260 32.500 0.111 0.000 1.171 15 K HN 0.736 nan 8.250 nan 0.000 0.426 16 V N 2.523 122.664 119.914 0.377 0.000 2.789 16 V HA 0.421 4.544 4.120 0.005 0.000 0.311 16 V C -1.427 174.908 176.094 0.401 0.000 1.073 16 V CA -0.567 62.008 62.300 0.458 0.000 0.921 16 V CB 1.902 34.132 31.823 0.678 0.000 1.009 16 V HN 0.857 nan 8.190 nan 0.000 0.426 17 H N 7.082 126.314 119.070 0.269 0.000 2.689 17 H HA 0.510 5.069 4.556 0.006 0.000 0.346 17 H C -1.425 174.028 175.328 0.208 0.000 1.037 17 H CA -0.660 55.515 56.048 0.213 0.000 1.234 17 H CB 1.929 31.771 29.762 0.134 0.000 1.572 17 H HN 0.763 nan 8.280 nan 0.000 0.524 18 M N 4.732 124.164 119.600 -0.279 0.000 2.311 18 M HA 0.333 4.816 4.480 0.005 0.000 0.325 18 M C -1.347 174.649 176.300 -0.506 0.000 1.061 18 M CA -0.527 54.632 55.300 -0.236 0.000 0.957 18 M CB 1.649 34.304 32.600 0.091 0.000 1.646 18 M HN 0.634 nan 8.290 nan 0.000 0.434 19 E N 2.863 122.837 120.200 -0.376 0.000 2.151 19 E HA 0.646 4.999 4.350 0.005 0.000 0.275 19 E C -0.591 175.756 176.600 -0.422 0.000 0.936 19 E CA -0.589 55.612 56.400 -0.332 0.000 0.777 19 E CB 2.067 31.683 29.700 -0.141 0.000 1.108 19 E HN 0.873 nan 8.360 nan 0.000 0.401 20 G N 0.789 109.120 108.800 -0.782 0.000 2.619 20 G HA2 0.514 4.478 3.960 0.005 0.000 0.296 20 G HA3 0.514 4.478 3.960 0.005 0.000 0.296 20 G C -1.301 173.125 174.900 -0.791 0.000 1.334 20 G CA -0.517 44.031 45.100 -0.921 0.000 0.934 20 G HN 0.315 nan 8.290 nan 0.000 0.476 21 S N -0.693 114.862 115.700 -0.242 0.000 2.575 21 S HA 0.647 5.120 4.470 0.005 0.000 0.278 21 S C -1.321 173.380 174.600 0.167 0.000 1.139 21 S CA -0.482 57.747 58.200 0.047 0.000 0.954 21 S CB 1.681 64.879 63.200 -0.003 0.000 1.054 21 S HN 0.794 nan 8.310 nan 0.000 0.483 22 V N 5.302 125.364 119.914 0.246 0.000 2.482 22 V HA 0.479 4.602 4.120 0.005 0.000 0.295 22 V C -0.112 176.008 176.094 0.043 0.000 1.026 22 V CA -0.776 61.505 62.300 -0.032 0.000 0.856 22 V CB 1.273 32.656 31.823 -0.734 0.000 1.001 22 V HN 1.052 nan 8.190 nan 0.000 0.424 23 N N 3.865 122.621 118.700 0.093 0.000 2.708 23 N HA -0.222 4.521 4.740 0.005 0.000 0.249 23 N C 1.146 176.732 175.510 0.126 0.000 1.097 23 N CA 2.060 55.180 53.050 0.116 0.000 0.710 23 N CB -0.968 37.593 38.487 0.124 0.000 1.032 23 N HN 1.503 nan 8.380 nan 0.000 0.551 24 G N -1.845 107.030 108.800 0.124 0.000 2.213 24 G HA2 -0.354 3.609 3.960 0.005 0.000 0.236 24 G HA3 -0.354 3.609 3.960 0.005 0.000 0.236 24 G C -0.100 174.894 174.900 0.156 0.000 0.991 24 G CA 0.384 45.551 45.100 0.113 0.000 0.629 24 G HN 0.824 nan 8.290 nan 0.000 0.517 25 H N 0.718 119.895 119.070 0.178 0.000 2.800 25 H HA 0.548 5.107 4.556 0.005 0.000 0.291 25 H C 0.114 175.670 175.328 0.380 0.000 1.076 25 H CA 0.010 56.216 56.048 0.265 0.000 1.452 25 H CB 0.806 30.764 29.762 0.327 0.000 1.461 25 H HN 0.141 nan 8.280 nan 0.000 0.488 26 V N 8.103 127.961 119.914 -0.094 0.000 2.407 26 V HA 0.304 4.427 4.120 0.005 0.000 0.278 26 V C -0.475 175.701 176.094 0.137 0.000 1.037 26 V CA -0.235 62.081 62.300 0.026 0.000 0.900 26 V CB -0.108 31.681 31.823 -0.057 0.000 0.983 26 V HN 0.725 nan 8.190 nan 0.000 0.459 27 F N 2.010 122.005 119.950 0.075 0.000 2.711 27 F HA 0.866 5.397 4.527 0.006 0.000 0.313 27 F C -0.711 175.152 175.800 0.104 0.000 1.141 27 F CA -1.083 56.995 58.000 0.129 0.000 0.941 27 F CB 1.701 40.857 39.000 0.261 0.000 1.349 27 F HN 0.369 nan 8.300 nan 0.000 0.464 28 E N 1.160 121.512 120.200 0.254 0.000 2.367 28 E HA 0.692 5.045 4.350 0.005 0.000 0.273 28 E C -1.629 175.145 176.600 0.290 0.000 0.903 28 E CA -0.904 55.567 56.400 0.119 0.000 0.764 28 E CB 3.490 33.260 29.700 0.117 0.000 1.252 28 E HN 0.610 nan 8.360 nan 0.000 0.446 29 I N 1.542 122.235 120.570 0.206 0.000 2.533 29 I HA 0.290 4.463 4.170 0.005 0.000 0.290 29 I C -0.694 175.555 176.117 0.220 0.000 1.056 29 I CA -0.460 61.014 61.300 0.291 0.000 1.057 29 I CB 2.077 40.344 38.000 0.446 0.000 1.240 29 I HN 0.357 nan 8.210 nan 0.000 0.423 30 E N 3.466 123.798 120.200 0.220 0.000 2.238 30 E HA 0.748 5.101 4.350 0.005 0.000 0.267 30 E C -0.576 176.104 176.600 0.135 0.000 0.887 30 E CA -0.774 55.758 56.400 0.220 0.000 0.769 30 E CB 2.849 32.678 29.700 0.215 0.000 1.187 30 E HN 0.761 nan 8.360 nan 0.000 0.416 31 G N 1.459 110.338 108.800 0.131 0.000 2.695 31 G HA2 0.482 4.446 3.960 0.005 0.000 0.290 31 G HA3 0.482 4.446 3.960 0.005 0.000 0.290 31 G C -1.286 173.635 174.900 0.034 0.000 1.410 31 G CA -0.591 44.538 45.100 0.048 0.000 0.844 31 G HN 0.399 nan 8.290 nan 0.000 0.478 32 E N -0.515 119.637 120.200 -0.081 0.000 2.218 32 E HA 0.558 4.911 4.350 0.005 0.000 0.263 32 E C -0.163 176.172 176.600 -0.442 0.000 0.879 32 E CA -0.781 55.504 56.400 -0.192 0.000 0.762 32 E CB 2.351 31.985 29.700 -0.110 0.000 1.166 32 E HN 0.647 nan 8.360 nan 0.000 0.415 33 G N 2.161 110.349 108.800 -1.021 0.000 2.685 33 G HA2 0.698 4.661 3.960 0.005 0.000 0.298 33 G HA3 0.698 4.661 3.960 0.005 0.000 0.298 33 G C -0.969 173.401 174.900 -0.883 0.000 1.277 33 G CA -0.511 43.706 45.100 -1.471 0.000 0.986 33 G HN 0.572 nan 8.290 nan 0.000 0.487 34 E N -1.563 118.325 120.200 -0.521 0.000 2.401 34 E HA 0.675 5.028 4.350 0.005 0.000 0.280 34 E C -0.486 176.091 176.600 -0.039 0.000 1.039 34 E CA -0.922 55.360 56.400 -0.196 0.000 0.814 34 E CB 1.566 31.253 29.700 -0.020 0.000 1.275 34 E HN 1.366 nan 8.360 nan 0.000 0.448 35 G N 0.450 109.326 108.800 0.126 0.000 2.340 35 G HA2 0.412 4.375 3.960 0.005 0.000 0.299 35 G HA3 0.412 4.375 3.960 0.005 0.000 0.299 35 G C -1.580 173.612 174.900 0.486 0.000 1.291 35 G CA -1.076 44.203 45.100 0.299 0.000 0.841 35 G HN 0.352 nan 8.290 nan 0.000 0.500 36 R N 0.815 121.602 120.500 0.479 0.000 2.363 36 R HA 0.314 4.657 4.340 0.005 0.000 0.297 36 R C -2.137 174.339 176.300 0.293 0.000 1.208 36 R CA -1.523 54.801 56.100 0.373 0.000 1.121 36 R CB 2.489 32.985 30.300 0.326 0.000 1.124 36 R HN 0.174 nan 8.270 nan 0.000 0.561 37 P HA -0.107 nan 4.420 nan 0.000 0.221 37 P C 0.289 177.446 177.300 -0.239 0.000 1.150 37 P CA 1.140 64.101 63.100 -0.231 0.000 0.800 37 P CB 0.184 31.497 31.700 -0.645 0.000 0.787 38 Y N -0.644 119.713 120.300 0.095 0.000 2.523 38 Y HA 0.061 4.613 4.550 0.004 0.000 0.279 38 Y C 1.925 177.890 175.900 0.108 0.000 1.139 38 Y CA 0.620 58.779 58.100 0.098 0.000 1.296 38 Y CB -0.503 38.005 38.460 0.079 0.000 1.045 38 Y HN 0.051 nan 8.280 nan 0.000 0.538 39 E N -0.688 119.655 120.200 0.239 0.000 2.452 39 E HA 0.158 4.511 4.350 0.005 0.000 0.197 39 E C 1.359 178.047 176.600 0.146 0.000 1.022 39 E CA 0.418 56.931 56.400 0.189 0.000 0.890 39 E CB 0.295 30.112 29.700 0.195 0.000 0.918 39 E HN 0.427 nan 8.360 nan 0.000 0.496 40 G N 2.598 111.481 108.800 0.139 0.000 2.198 40 G HA2 -0.272 3.691 3.960 0.005 0.000 0.257 40 G HA3 -0.272 3.691 3.960 0.005 0.000 0.257 40 G C 0.233 175.171 174.900 0.062 0.000 1.042 40 G CA 0.674 45.829 45.100 0.093 0.000 0.791 40 G HN 0.311 nan 8.290 nan 0.000 0.502 41 T N -2.561 112.059 114.554 0.109 0.000 2.863 41 T HA 0.787 5.140 4.350 0.005 0.000 0.285 41 T C -0.617 174.094 174.700 0.018 0.000 1.009 41 T CA 0.114 62.223 62.100 0.016 0.000 0.989 41 T CB 2.474 71.442 68.868 0.166 0.000 1.004 41 T HN 1.335 nan 8.240 nan 0.000 0.455 42 Q N 0.402 120.086 119.800 -0.194 0.000 2.472 42 Q HA 0.681 5.024 4.340 0.005 0.000 0.281 42 Q C -1.436 174.510 176.000 -0.089 0.000 0.997 42 Q CA -1.189 54.521 55.803 -0.154 0.000 0.828 42 Q CB 1.783 30.284 28.738 -0.395 0.000 1.443 42 Q HN 0.833 nan 8.270 nan 0.000 0.390 43 T N -1.639 112.929 114.554 0.022 0.000 2.906 43 T HA 0.950 5.304 4.350 0.005 0.000 0.295 43 T C -0.786 173.908 174.700 -0.010 0.000 1.075 43 T CA -0.341 61.817 62.100 0.096 0.000 1.005 43 T CB 1.929 70.895 68.868 0.164 0.000 1.136 43 T HN 1.023 nan 8.240 nan 0.000 0.498 44 A N 1.243 124.087 122.820 0.041 0.000 2.539 44 A HA 0.808 5.131 4.320 0.005 0.000 0.296 44 A C -1.010 176.559 177.584 -0.024 0.000 1.073 44 A CA -1.048 50.956 52.037 -0.055 0.000 0.700 44 A CB 1.808 20.860 19.000 0.087 0.000 1.296 44 A HN 0.996 nan 8.150 nan 0.000 0.405 45 K N 2.136 122.489 120.400 -0.078 0.000 2.394 45 K HA 0.586 4.910 4.320 0.005 0.000 0.260 45 K C -1.485 175.074 176.600 -0.069 0.000 0.967 45 K CA -0.561 55.687 56.287 -0.065 0.000 0.855 45 K CB 0.674 33.137 32.500 -0.062 0.000 1.101 45 K HN 0.513 nan 8.250 nan 0.000 0.433 46 L N 3.863 125.041 121.223 -0.074 0.000 2.334 46 L HA 0.519 4.862 4.340 0.005 0.000 0.276 46 L C -0.307 176.559 176.870 -0.007 0.000 1.014 46 L CA -0.603 54.209 54.840 -0.047 0.000 0.815 46 L CB 1.414 43.470 42.059 -0.005 0.000 1.268 46 L HN 0.668 nan 8.230 nan 0.000 0.428 47 K N 1.930 122.369 120.400 0.065 0.000 2.345 47 K HA 0.517 4.840 4.320 0.005 0.000 0.255 47 K C -0.987 175.719 176.600 0.176 0.000 0.934 47 K CA -0.816 55.520 56.287 0.082 0.000 0.801 47 K CB 2.891 35.427 32.500 0.059 0.000 1.137 47 K HN 0.201 nan 8.250 nan 0.000 0.424 48 V N 3.334 123.364 119.914 0.194 0.000 2.387 48 V HA -0.012 4.112 4.120 0.005 0.000 0.260 48 V C 1.366 177.575 176.094 0.191 0.000 1.054 48 V CA 0.219 62.669 62.300 0.251 0.000 0.967 48 V CB 0.333 32.297 31.823 0.235 0.000 1.036 48 V HN 0.985 nan 8.190 nan 0.000 0.481 49 T N 1.582 116.259 114.554 0.204 0.000 3.037 49 T HA 0.239 4.592 4.350 0.005 0.000 0.252 49 T C 0.538 175.333 174.700 0.158 0.000 1.073 49 T CA 0.156 62.353 62.100 0.162 0.000 1.091 49 T CB 0.269 69.236 68.868 0.165 0.000 0.935 49 T HN 0.514 nan 8.240 nan 0.000 0.488 50 K N 0.132 120.649 120.400 0.196 0.000 2.468 50 K HA 0.543 4.866 4.320 0.005 0.000 0.252 50 K C 0.369 177.112 176.600 0.239 0.000 0.932 50 K CA -0.506 55.886 56.287 0.176 0.000 0.794 50 K CB 2.031 34.620 32.500 0.147 0.000 1.241 50 K HN 0.113 nan 8.250 nan 0.000 0.428 51 G N 1.219 110.138 108.800 0.199 0.000 2.179 51 G HA2 -0.239 3.724 3.960 0.005 0.000 0.260 51 G HA3 -0.239 3.724 3.960 0.005 0.000 0.260 51 G C 0.404 175.501 174.900 0.328 0.000 0.977 51 G CA -0.060 45.199 45.100 0.264 0.000 0.641 51 G HN 0.837 nan 8.290 nan 0.000 0.533 52 G N 0.512 109.434 108.800 0.204 0.000 2.539 52 G HA2 0.627 4.590 3.960 0.005 0.000 0.258 52 G HA3 0.627 4.590 3.960 0.005 0.000 0.258 52 G C -1.159 173.794 174.900 0.088 0.000 1.202 52 G CA -0.179 44.993 45.100 0.120 0.000 0.851 52 G HN 0.359 nan 8.290 nan 0.000 0.556 53 P HA 0.292 nan 4.420 nan 0.000 0.278 53 P C -0.275 176.916 177.300 -0.182 0.000 1.238 53 P CA -0.464 62.608 63.100 -0.047 0.000 0.794 53 P CB 1.305 32.978 31.700 -0.045 0.000 0.955 54 L N 4.087 125.102 121.223 -0.347 0.000 2.349 54 L HA 0.233 4.576 4.340 0.005 0.000 0.275 54 L C -1.335 175.069 176.870 -0.777 0.000 1.115 54 L CA -1.592 52.776 54.840 -0.786 0.000 0.820 54 L CB 0.622 41.958 42.059 -1.205 0.000 1.135 54 L HN 0.294 nan 8.230 nan 0.000 0.445 55 P HA 0.143 nan 4.420 nan 0.000 0.236 55 P C -1.009 176.163 177.300 -0.214 0.000 1.709 55 P CA 0.093 62.971 63.100 -0.371 0.000 0.942 55 P CB -0.390 31.167 31.700 -0.238 0.000 1.615 56 F N -4.424 115.340 119.950 -0.309 0.000 2.773 56 F HA 0.510 5.040 4.527 0.005 0.000 0.314 56 F C -0.638 174.958 175.800 -0.341 0.000 1.160 56 F CA -1.462 56.336 58.000 -0.336 0.000 0.920 56 F CB 0.397 39.168 39.000 -0.381 0.000 1.323 56 F HN -0.352 nan 8.300 nan 0.000 0.457 57 T N 2.267 116.751 114.554 -0.115 0.000 2.930 57 T HA -0.041 4.312 4.350 0.005 0.000 0.306 57 T C 0.585 175.236 174.700 -0.082 0.000 1.045 57 T CA 0.004 61.976 62.100 -0.213 0.000 1.134 57 T CB 0.377 69.108 68.868 -0.227 0.000 0.961 57 T HN 0.731 nan 8.240 nan 0.000 0.545 58 W N 3.955 125.036 121.300 -0.364 0.000 2.421 58 W HA -0.102 4.560 4.660 0.004 0.000 0.270 58 W C 0.843 177.402 176.519 0.066 0.000 1.233 58 W CA 0.937 58.204 57.345 -0.129 0.000 1.226 58 W CB 0.024 29.390 29.460 -0.158 0.000 1.121 58 W HN 0.795 nan 8.180 nan 0.000 0.579 59 D N 0.943 121.402 120.400 0.098 0.000 2.263 59 D HA -0.178 4.465 4.640 0.005 0.000 0.208 59 D C 1.969 178.471 176.300 0.336 0.000 0.971 59 D CA 1.674 55.785 54.000 0.185 0.000 0.867 59 D CB -0.465 40.261 40.800 -0.124 0.000 0.929 59 D HN 0.467 nan 8.370 nan 0.000 0.492 60 I N -2.624 118.026 120.570 0.133 0.000 3.111 60 I HA -0.017 4.156 4.170 0.005 0.000 0.272 60 I C 1.708 177.889 176.117 0.107 0.000 1.268 60 I CA 0.572 61.996 61.300 0.208 0.000 1.467 60 I CB -0.121 37.851 38.000 -0.047 0.000 1.087 60 I HN -0.121 nan 8.210 nan 0.000 0.467 61 L N 0.921 122.086 121.223 -0.096 0.000 2.357 61 L HA 0.056 4.399 4.340 0.005 0.000 0.211 61 L C 2.837 179.535 176.870 -0.286 0.000 1.075 61 L CA 0.889 55.545 54.840 -0.307 0.000 0.830 61 L CB -0.443 41.251 42.059 -0.609 0.000 0.996 61 L HN 0.346 nan 8.230 nan 0.000 0.467 62 S N 0.590 116.245 115.700 -0.076 0.000 2.400 62 S HA -0.086 4.387 4.470 0.005 0.000 0.232 62 S C -0.707 173.996 174.600 0.172 0.000 1.025 62 S CA 0.878 59.256 58.200 0.297 0.000 0.993 62 S CB -1.724 61.803 63.200 0.545 0.000 0.808 62 S HN 0.241 nan 8.310 nan 0.000 0.478 63 P HA 0.111 nan 4.420 nan 0.000 0.242 63 P C 0.822 178.041 177.300 -0.136 0.000 1.197 63 P CA 0.603 63.615 63.100 -0.147 0.000 0.765 63 P CB 0.003 31.521 31.700 -0.302 0.000 0.936 64 Q N -1.723 117.963 119.800 -0.190 0.000 2.319 64 Q HA 0.198 4.541 4.340 0.005 0.000 0.202 64 Q C 0.312 176.176 176.000 -0.228 0.000 0.896 64 Q CA 0.333 56.050 55.803 -0.142 0.000 0.942 64 Q CB -0.080 28.473 28.738 -0.308 0.000 1.083 64 Q HN 0.285 nan 8.270 nan 0.000 0.510 70 N N 1.556 120.086 118.700 -0.283 0.000 2.571 70 N HA 0.109 4.852 4.740 0.005 0.000 0.189 70 N C 1.798 177.077 175.510 -0.385 0.000 1.154 70 N CA 0.914 53.585 53.050 -0.632 0.000 0.907 70 N CB -0.037 37.416 38.487 -1.723 0.000 0.977 70 N HN 0.687 nan 8.380 nan 0.000 0.449 71 A N -0.321 122.457 122.820 -0.071 0.000 2.125 71 A HA -0.116 4.207 4.320 0.005 0.000 0.219 71 A C 0.547 177.987 177.584 -0.239 0.000 1.156 71 A CA 0.888 52.838 52.037 -0.145 0.000 0.671 71 A CB -0.453 18.172 19.000 -0.626 0.000 0.794 71 A HN 0.282 nan 8.150 nan 0.000 0.459 72 Y N -0.608 119.602 120.300 -0.149 0.000 2.801 72 Y HA 0.394 4.948 4.550 0.005 0.000 0.318 72 Y C 0.017 175.870 175.900 -0.079 0.000 1.073 72 Y CA -0.630 57.420 58.100 -0.084 0.000 1.360 72 Y CB 0.082 38.525 38.460 -0.028 0.000 1.220 72 Y HN -0.039 nan 8.280 nan 0.000 0.536 73 V N 1.263 121.209 119.914 0.053 0.000 2.427 73 V HA 0.177 4.300 4.120 0.005 0.000 0.286 73 V C 0.171 176.318 176.094 0.088 0.000 1.034 73 V CA -1.467 60.844 62.300 0.019 0.000 0.893 73 V CB 1.716 33.511 31.823 -0.045 0.000 0.982 73 V HN 0.195 nan 8.190 nan 0.000 0.452 74 K N 3.780 124.199 120.400 0.032 0.000 2.378 74 K HA 0.222 4.545 4.320 0.005 0.000 0.288 74 K C -0.703 175.892 176.600 -0.010 0.000 1.057 74 K CA -0.147 56.184 56.287 0.074 0.000 0.971 74 K CB 0.104 32.649 32.500 0.074 0.000 0.975 74 K HN 0.765 nan 8.250 nan 0.000 0.475 75 H N 3.623 122.721 119.070 0.046 0.000 2.499 75 H HA 0.322 4.881 4.556 0.006 0.000 0.340 75 H C -2.168 173.155 175.328 -0.009 0.000 1.148 75 H CA -1.685 54.361 56.048 -0.004 0.000 1.215 75 H CB 1.232 30.967 29.762 -0.045 0.000 1.529 75 H HN 0.571 nan 8.280 nan 0.000 0.510 76 P HA 0.021 nan 4.420 nan 0.000 0.267 76 P C 0.158 177.492 177.300 0.057 0.000 1.200 76 P CA 0.020 63.143 63.100 0.038 0.000 0.772 76 P CB 0.787 32.473 31.700 -0.022 0.000 0.855 77 A N 2.815 125.678 122.820 0.073 0.000 1.978 77 A HA -0.188 4.135 4.320 0.005 0.000 0.220 77 A C 1.446 179.059 177.584 0.047 0.000 1.170 77 A CA 1.994 54.068 52.037 0.062 0.000 0.636 77 A CB -0.953 18.080 19.000 0.056 0.000 0.810 77 A HN 0.678 nan 8.150 nan 0.000 0.448 78 D N -1.062 119.379 120.400 0.068 0.000 2.340 78 D HA 0.159 4.802 4.640 0.005 0.000 0.217 78 D C 0.173 176.493 176.300 0.032 0.000 1.081 78 D CA -0.113 53.928 54.000 0.068 0.000 0.842 78 D CB -0.313 40.550 40.800 0.106 0.000 0.934 78 D HN 0.425 nan 8.370 nan 0.000 0.511 79 I N 1.302 121.840 120.570 -0.053 0.000 2.362 79 I HA 0.258 4.431 4.170 0.005 0.000 0.289 79 I C -2.267 173.746 176.117 -0.174 0.000 0.994 79 I CA -2.415 58.780 61.300 -0.175 0.000 1.158 79 I CB 1.771 39.526 38.000 -0.408 0.000 1.315 79 I HN -0.363 nan 8.210 nan 0.000 0.451 80 P HA -0.056 nan 4.420 nan 0.000 0.262 80 P C -0.701 176.437 177.300 -0.270 0.000 1.182 80 P CA 0.056 63.063 63.100 -0.154 0.000 0.761 80 P CB 0.383 32.021 31.700 -0.103 0.000 0.795 81 D N 2.619 122.840 120.400 -0.298 0.000 2.479 81 D HA 0.010 4.653 4.640 0.005 0.000 0.218 81 D C 0.682 176.753 176.300 -0.382 0.000 1.131 81 D CA -0.477 53.205 54.000 -0.530 0.000 0.916 81 D CB -0.078 40.444 40.800 -0.462 0.000 1.022 81 D HN 0.298 nan 8.370 nan 0.000 0.515 82 Y N 3.922 123.843 120.300 -0.632 0.000 2.165 82 Y HA -0.247 4.307 4.550 0.007 0.000 0.286 82 Y C 1.192 176.639 175.900 -0.754 0.000 1.155 82 Y CA 1.733 59.414 58.100 -0.697 0.000 1.164 82 Y CB -0.201 37.708 38.460 -0.919 0.000 0.978 82 Y HN 0.324 nan 8.280 nan 0.000 0.513 83 F N 0.201 119.910 119.950 -0.401 0.000 2.084 83 F HA -0.143 4.386 4.527 0.004 0.000 0.296 83 F C 2.337 178.025 175.800 -0.188 0.000 1.111 83 F CA 1.729 59.383 58.000 -0.577 0.000 1.224 83 F CB -0.836 37.862 39.000 -0.503 0.000 0.991 83 F HN -0.148 nan 8.300 nan 0.000 0.471 84 K N 0.325 120.762 120.400 0.061 0.000 2.097 84 K HA -0.075 4.248 4.320 0.005 0.000 0.205 84 K C 2.033 178.716 176.600 0.139 0.000 1.050 84 K CA 1.031 57.431 56.287 0.188 0.000 0.938 84 K CB -0.490 32.039 32.500 0.049 0.000 0.718 84 K HN 0.279 nan 8.250 nan 0.000 0.442 85 L N 1.304 122.487 121.223 -0.067 0.000 2.265 85 L HA -0.157 4.186 4.340 0.005 0.000 0.215 85 L C 2.461 179.236 176.870 -0.158 0.000 1.117 85 L CA 1.077 55.855 54.840 -0.103 0.000 0.782 85 L CB -0.465 41.487 42.059 -0.179 0.000 0.914 85 L HN 0.257 nan 8.230 nan 0.000 0.441 86 S N -0.849 114.674 115.700 -0.296 0.000 2.489 86 S HA -0.021 4.452 4.470 0.005 0.000 0.228 86 S C 0.674 175.078 174.600 -0.326 0.000 0.995 86 S CA -0.122 57.840 58.200 -0.396 0.000 0.934 86 S CB -0.407 62.456 63.200 -0.562 0.000 0.771 86 S HN 0.130 nan 8.310 nan 0.000 0.522 87 F N 2.616 122.610 119.950 0.072 0.000 2.380 87 F HA 0.386 4.914 4.527 0.002 0.000 0.325 87 F C -0.956 174.886 175.800 0.070 0.000 1.136 87 F CA -2.118 55.959 58.000 0.128 0.000 1.171 87 F CB 0.721 39.851 39.000 0.218 0.000 1.230 87 F HN -0.037 nan 8.300 nan 0.000 0.554 88 P HA -0.012 nan 4.420 nan 0.000 0.240 88 P C 0.576 178.065 177.300 0.314 0.000 1.190 88 P CA 0.872 64.194 63.100 0.370 0.000 0.781 88 P CB 0.258 32.077 31.700 0.199 0.000 0.931 89 E N 0.535 120.807 120.200 0.120 0.000 2.058 89 E HA 0.101 4.454 4.350 0.005 0.000 0.194 89 E C 1.479 178.071 176.600 -0.013 0.000 0.997 89 E CA 1.585 58.014 56.400 0.049 0.000 0.801 89 E CB -0.797 28.899 29.700 -0.007 0.000 0.746 89 E HN 0.339 nan 8.360 nan 0.000 0.450 90 G N -0.526 108.111 108.800 -0.272 0.000 2.482 90 G HA2 -0.036 3.927 3.960 0.005 0.000 0.214 90 G HA3 -0.036 3.927 3.960 0.005 0.000 0.214 90 G C -0.699 174.074 174.900 -0.212 0.000 1.271 90 G CA -0.477 44.260 45.100 -0.605 0.000 0.944 90 G HN 0.473 nan 8.290 nan 0.000 0.568 91 F N -1.683 118.117 119.950 -0.251 0.000 2.693 91 F HA 0.876 5.406 4.527 0.004 0.000 0.309 91 F C -0.728 175.103 175.800 0.052 0.000 1.129 91 F CA -1.361 56.586 58.000 -0.088 0.000 0.948 91 F CB 1.314 40.284 39.000 -0.050 0.000 1.315 91 F HN 0.613 nan 8.300 nan 0.000 0.447 92 K N 1.925 122.435 120.400 0.183 0.000 2.281 92 K HA 0.539 4.862 4.320 0.005 0.000 0.242 92 K C -1.570 175.223 176.600 0.322 0.000 0.971 92 K CA -0.804 55.504 56.287 0.034 0.000 0.834 92 K CB 2.401 34.895 32.500 -0.011 0.000 1.181 92 K HN 0.804 nan 8.250 nan 0.000 0.435 93 W N 0.670 121.980 121.300 0.016 0.000 3.031 93 W HA 0.533 5.196 4.660 0.005 0.000 0.337 93 W C -1.198 175.248 176.519 -0.122 0.000 1.187 93 W CA -0.673 56.655 57.345 -0.029 0.000 1.166 93 W CB 0.939 30.397 29.460 -0.003 0.000 1.437 93 W HN 0.480 nan 8.180 nan 0.000 0.551 94 E N 2.037 122.324 120.200 0.145 0.000 2.256 94 E HA 0.453 4.806 4.350 0.005 0.000 0.268 94 E C -1.185 175.462 176.600 0.079 0.000 0.877 94 E CA -0.959 55.463 56.400 0.035 0.000 0.757 94 E CB 3.580 33.263 29.700 -0.028 0.000 1.183 94 E HN 0.399 nan 8.360 nan 0.000 0.418 95 R N 2.141 122.707 120.500 0.111 0.000 2.686 95 R HA 0.576 4.919 4.340 0.005 0.000 0.283 95 R C -1.692 174.620 176.300 0.020 0.000 0.978 95 R CA -0.581 55.564 56.100 0.076 0.000 0.897 95 R CB 1.669 32.096 30.300 0.212 0.000 1.192 95 R HN 0.298 nan 8.270 nan 0.000 0.457 96 V N 5.381 125.280 119.914 -0.024 0.000 2.487 96 V HA 0.458 4.581 4.120 0.005 0.000 0.298 96 V C -0.260 175.796 176.094 -0.064 0.000 1.028 96 V CA -0.687 61.596 62.300 -0.029 0.000 0.860 96 V CB 1.823 33.621 31.823 -0.042 0.000 0.991 96 V HN 0.774 nan 8.190 nan 0.000 0.427 97 M N 4.872 124.441 119.600 -0.051 0.000 2.167 97 M HA 0.533 5.016 4.480 0.005 0.000 0.333 97 M C -0.613 175.566 176.300 -0.201 0.000 1.030 97 M CA -0.445 54.746 55.300 -0.181 0.000 0.963 97 M CB 1.706 34.234 32.600 -0.121 0.000 1.589 97 M HN 0.442 nan 8.290 nan 0.000 0.431 98 K N 3.247 123.472 120.400 -0.292 0.000 2.293 98 K HA 0.555 4.878 4.320 0.005 0.000 0.267 98 K C -1.303 175.106 176.600 -0.318 0.000 1.010 98 K CA -0.279 55.892 56.287 -0.194 0.000 0.875 98 K CB 1.468 33.891 32.500 -0.127 0.000 1.106 98 K HN 0.392 nan 8.250 nan 0.000 0.450 99 F N 1.277 121.185 119.950 -0.070 0.000 2.403 99 F HA 0.087 4.617 4.527 0.005 0.000 0.326 99 F C 1.902 177.628 175.800 -0.124 0.000 1.081 99 F CA -0.474 57.453 58.000 -0.122 0.000 1.041 99 F CB 1.066 40.078 39.000 0.020 0.000 1.234 99 F HN 0.601 nan 8.300 nan 0.000 0.503 100 E N -0.356 119.829 120.200 -0.026 0.000 2.204 100 E HA -0.198 4.155 4.350 0.005 0.000 0.195 100 E C 0.453 177.115 176.600 0.102 0.000 0.990 100 E CA 1.495 57.904 56.400 0.016 0.000 0.821 100 E CB -0.408 29.293 29.700 0.001 0.000 0.750 100 E HN 0.643 nan 8.360 nan 0.000 0.477 101 D N -0.310 120.220 120.400 0.216 0.000 2.358 101 D HA 0.129 4.772 4.640 0.005 0.000 0.224 101 D C 1.201 177.564 176.300 0.105 0.000 1.123 101 D CA 0.275 54.390 54.000 0.192 0.000 0.833 101 D CB 0.453 41.424 40.800 0.286 0.000 0.946 101 D HN 0.344 nan 8.370 nan 0.000 0.505 102 G N -0.764 108.071 108.800 0.058 0.000 2.195 102 G HA2 -0.172 3.791 3.960 0.005 0.000 0.246 102 G HA3 -0.172 3.791 3.960 0.005 0.000 0.246 102 G C 0.680 175.489 174.900 -0.153 0.000 0.984 102 G CA -0.118 44.964 45.100 -0.029 0.000 0.633 102 G HN 0.782 nan 8.290 nan 0.000 0.525 103 G N -0.750 107.895 108.800 -0.259 0.000 2.544 103 G HA2 0.585 4.548 3.960 0.005 0.000 0.242 103 G HA3 0.585 4.548 3.960 0.005 0.000 0.242 103 G C -0.311 174.318 174.900 -0.452 0.000 1.247 103 G CA 0.483 45.010 45.100 -0.956 0.000 0.840 103 G HN 1.099 nan 8.290 nan 0.000 0.578 104 V N 1.453 121.080 119.914 -0.478 0.000 2.686 104 V HA 0.444 4.567 4.120 0.005 0.000 0.306 104 V C -0.428 175.694 176.094 0.046 0.000 1.065 104 V CA -0.677 61.574 62.300 -0.082 0.000 0.894 104 V CB 2.013 33.784 31.823 -0.087 0.000 1.004 104 V HN 0.566 nan 8.190 nan 0.000 0.424 105 V N 3.618 123.660 119.914 0.213 0.000 2.487 105 V HA 0.635 4.758 4.120 0.005 0.000 0.298 105 V C 0.152 176.311 176.094 0.108 0.000 1.028 105 V CA -0.393 62.041 62.300 0.224 0.000 0.860 105 V CB 2.348 34.400 31.823 0.382 0.000 0.991 105 V HN 1.039 nan 8.190 nan 0.000 0.427 106 T N 2.254 116.842 114.554 0.056 0.000 2.823 106 T HA 0.856 5.209 4.350 0.005 0.000 0.279 106 T C -0.769 173.929 174.700 -0.003 0.000 0.998 106 T CA -0.709 61.401 62.100 0.016 0.000 0.994 106 T CB 1.751 70.612 68.868 -0.011 0.000 0.960 106 T HN 0.352 nan 8.240 nan 0.000 0.448 107 V N 2.538 122.443 119.914 -0.014 0.000 2.760 107 V HA 0.780 4.903 4.120 0.005 0.000 0.309 107 V C 0.062 176.041 176.094 -0.192 0.000 1.077 107 V CA -0.948 61.301 62.300 -0.085 0.000 0.910 107 V CB 2.096 33.927 31.823 0.013 0.000 1.008 107 V HN 1.278 nan 8.190 nan 0.000 0.424 108 T N 0.872 115.236 114.554 -0.317 0.000 2.876 108 T HA 0.787 5.140 4.350 0.005 0.000 0.289 108 T C -1.012 173.302 174.700 -0.643 0.000 1.014 108 T CA -0.716 61.141 62.100 -0.406 0.000 0.986 108 T CB 2.468 71.189 68.868 -0.244 0.000 1.021 108 T HN 0.651 nan 8.240 nan 0.000 0.458 109 Q N 1.290 120.567 119.800 -0.872 0.000 2.340 109 Q HA 0.311 4.654 4.340 0.005 0.000 0.276 109 Q C -2.174 173.423 176.000 -0.671 0.000 1.048 109 Q CA -0.464 54.742 55.803 -0.995 0.000 0.832 109 Q CB 2.872 30.327 28.738 -2.138 0.000 1.373 109 Q HN 0.932 nan 8.270 nan 0.000 0.409 110 D N 1.271 121.423 120.400 -0.414 0.000 2.375 110 D HA 0.459 5.102 4.640 0.005 0.000 0.247 110 D C -1.286 174.897 176.300 -0.196 0.000 1.061 110 D CA -0.124 53.715 54.000 -0.267 0.000 0.834 110 D CB 1.650 42.370 40.800 -0.134 0.000 1.247 110 D HN 0.374 nan 8.370 nan 0.000 0.489 111 S N 1.357 116.898 115.700 -0.264 0.000 2.473 111 S HA 0.627 5.100 4.470 0.005 0.000 0.307 111 S C -0.460 174.236 174.600 0.160 0.000 1.094 111 S CA -0.677 57.510 58.200 -0.022 0.000 1.070 111 S CB 1.544 64.491 63.200 -0.421 0.000 1.019 111 S HN 0.572 nan 8.310 nan 0.000 0.480 112 S N 1.953 117.894 115.700 0.402 0.000 2.685 112 S HA 0.803 5.276 4.470 0.005 0.000 0.282 112 S C -1.539 173.413 174.600 0.587 0.000 1.159 112 S CA -0.900 57.580 58.200 0.467 0.000 0.833 112 S CB 1.221 64.559 63.200 0.231 0.000 1.151 112 S HN 0.467 nan 8.310 nan 0.000 0.485 113 L N 1.267 122.781 121.223 0.485 0.000 2.342 113 L HA 0.579 4.922 4.340 0.005 0.000 0.276 113 L C -1.135 175.800 176.870 0.109 0.000 0.997 113 L CA -0.098 54.871 54.840 0.216 0.000 0.838 113 L CB 0.965 43.115 42.059 0.152 0.000 1.224 113 L HN 0.852 nan 8.230 nan 0.000 0.416 114 Q N 4.125 123.949 119.800 0.040 0.000 2.304 114 Q HA 0.388 4.731 4.340 0.005 0.000 0.270 114 Q C -0.978 175.013 176.000 -0.014 0.000 1.035 114 Q CA -0.788 55.031 55.803 0.027 0.000 0.781 114 Q CB 1.961 30.728 28.738 0.047 0.000 1.261 114 Q HN 0.608 nan 8.270 nan 0.000 0.444 115 D N 1.752 122.143 120.400 -0.016 0.000 2.689 115 D HA -0.208 4.436 4.640 0.005 0.000 0.237 115 D C 0.791 177.057 176.300 -0.056 0.000 1.148 115 D CA 1.817 55.802 54.000 -0.026 0.000 0.656 115 D CB -1.057 39.736 40.800 -0.012 0.000 1.050 115 D HN 1.141 nan 8.370 nan 0.000 0.426 116 G N -0.509 108.233 108.800 -0.097 0.000 2.179 116 G HA2 -0.319 3.644 3.960 0.005 0.000 0.260 116 G HA3 -0.319 3.644 3.960 0.005 0.000 0.260 116 G C 0.077 174.835 174.900 -0.236 0.000 0.977 116 G CA 0.637 45.648 45.100 -0.149 0.000 0.641 116 G HN 0.519 nan 8.290 nan 0.000 0.533 117 E N -1.116 118.948 120.200 -0.228 0.000 2.343 117 E HA 0.599 4.952 4.350 0.005 0.000 0.270 117 E C -0.702 175.751 176.600 -0.245 0.000 0.895 117 E CA -1.036 55.215 56.400 -0.249 0.000 0.767 117 E CB 1.428 31.073 29.700 -0.091 0.000 1.248 117 E HN 0.109 nan 8.360 nan 0.000 0.440 118 F N 1.596 121.491 119.950 -0.092 0.000 2.399 118 F HA 0.266 4.797 4.527 0.007 0.000 0.342 118 F C 0.423 176.121 175.800 -0.170 0.000 1.106 118 F CA -0.483 57.433 58.000 -0.140 0.000 1.196 118 F CB 0.652 39.509 39.000 -0.238 0.000 1.163 118 F HN 0.113 nan 8.300 nan 0.000 0.547 119 I N 3.848 124.508 120.570 0.149 0.000 2.418 119 I HA 0.247 4.420 4.170 0.005 0.000 0.287 119 I C -1.009 175.264 176.117 0.260 0.000 1.008 119 I CA -1.078 60.295 61.300 0.121 0.000 1.104 119 I CB 1.211 39.293 38.000 0.136 0.000 1.264 119 I HN 0.381 nan 8.210 nan 0.000 0.438 120 Y N 4.797 125.193 120.300 0.160 0.000 2.364 120 Y HA 0.499 5.052 4.550 0.005 0.000 0.340 120 Y C 0.156 176.105 175.900 0.082 0.000 0.975 120 Y CA -1.584 56.558 58.100 0.069 0.000 1.089 120 Y CB 1.749 40.243 38.460 0.058 0.000 1.192 120 Y HN 0.335 nan 8.280 nan 0.000 0.454 121 K N 2.952 123.441 120.400 0.149 0.000 2.413 121 K HA 0.707 5.030 4.320 0.005 0.000 0.257 121 K C -1.393 175.169 176.600 -0.063 0.000 0.946 121 K CA -0.732 55.610 56.287 0.093 0.000 0.823 121 K CB 2.322 34.860 32.500 0.064 0.000 1.109 121 K HN 0.319 nan 8.250 nan 0.000 0.427 122 V N 2.680 122.562 119.914 -0.053 0.000 2.604 122 V HA 0.425 4.549 4.120 0.005 0.000 0.305 122 V C -0.515 175.471 176.094 -0.180 0.000 1.043 122 V CA -0.922 61.257 62.300 -0.201 0.000 0.888 122 V CB 1.739 33.457 31.823 -0.175 0.000 0.995 122 V HN 0.663 nan 8.190 nan 0.000 0.429 123 K N 4.094 124.362 120.400 -0.221 0.000 2.345 123 K HA 0.796 5.119 4.320 0.005 0.000 0.255 123 K C -1.756 174.738 176.600 -0.176 0.000 0.934 123 K CA -0.624 55.555 56.287 -0.179 0.000 0.801 123 K CB 2.110 34.523 32.500 -0.145 0.000 1.137 123 K HN 0.686 nan 8.250 nan 0.000 0.424 124 L N 3.731 124.859 121.223 -0.158 0.000 2.408 124 L HA 0.596 4.939 4.340 0.005 0.000 0.268 124 L C -1.450 175.374 176.870 -0.077 0.000 0.986 124 L CA -0.648 54.132 54.840 -0.101 0.000 0.820 124 L CB 1.758 43.777 42.059 -0.067 0.000 1.303 124 L HN 0.745 nan 8.230 nan 0.000 0.411 125 R N 3.270 123.753 120.500 -0.028 0.000 2.502 125 R HA 0.678 5.021 4.340 0.005 0.000 0.300 125 R C -1.045 175.283 176.300 0.047 0.000 0.984 125 R CA -0.494 55.604 56.100 -0.004 0.000 0.882 125 R CB 1.889 32.178 30.300 -0.019 0.000 1.180 125 R HN 0.817 nan 8.270 nan 0.000 0.444 126 G N 1.837 110.685 108.800 0.079 0.000 2.415 126 G HA2 0.533 4.496 3.960 0.005 0.000 0.327 126 G HA3 0.533 4.496 3.960 0.005 0.000 0.327 126 G C -0.722 174.251 174.900 0.121 0.000 1.182 126 G CA -0.381 44.822 45.100 0.171 0.000 0.924 126 G HN 0.607 nan 8.290 nan 0.000 0.470 127 T N -1.123 113.443 114.554 0.019 0.000 2.864 127 T HA 0.503 4.856 4.350 0.005 0.000 0.299 127 T C 0.252 174.822 174.700 -0.215 0.000 1.166 127 T CA -0.715 61.365 62.100 -0.034 0.000 1.007 127 T CB 1.523 70.368 68.868 -0.038 0.000 1.219 127 T HN 0.659 nan 8.240 nan 0.000 0.506 128 N N -1.153 117.479 118.700 -0.113 0.000 2.782 128 N HA -0.147 4.596 4.740 0.005 0.000 0.251 128 N C -1.047 174.339 175.510 -0.208 0.000 1.101 128 N CA 0.466 53.431 53.050 -0.142 0.000 0.764 128 N CB -1.849 36.544 38.487 -0.157 0.000 1.122 128 N HN 0.602 nan 8.380 nan 0.000 0.561 129 F N 0.908 120.846 119.950 -0.020 0.000 2.467 129 F HA 0.291 4.821 4.527 0.005 0.000 0.362 129 F C -1.509 174.276 175.800 -0.025 0.000 1.090 129 F CA -1.878 56.102 58.000 -0.034 0.000 1.202 129 F CB 0.543 39.483 39.000 -0.100 0.000 1.113 129 F HN -0.173 nan 8.300 nan 0.000 0.541 130 P HA 0.021 nan 4.420 nan 0.000 0.266 130 P C 0.198 177.541 177.300 0.072 0.000 1.195 130 P CA 0.270 63.422 63.100 0.087 0.000 0.768 130 P CB 0.777 32.517 31.700 0.067 0.000 0.838 131 S N 1.091 116.819 115.700 0.047 0.000 2.447 131 S HA -0.121 4.353 4.470 0.005 0.000 0.233 131 S C 1.047 175.648 174.600 0.002 0.000 1.006 131 S CA 1.377 59.594 58.200 0.030 0.000 0.957 131 S CB -0.526 62.691 63.200 0.028 0.000 0.773 131 S HN 0.670 nan 8.310 nan 0.000 0.507 132 D N 0.712 121.110 120.400 -0.002 0.000 2.368 132 D HA 0.206 4.849 4.640 0.005 0.000 0.218 132 D C 0.746 177.021 176.300 -0.042 0.000 1.112 132 D CA -0.164 53.822 54.000 -0.022 0.000 0.834 132 D CB -0.442 40.350 40.800 -0.013 0.000 0.953 132 D HN 0.241 nan 8.370 nan 0.000 0.505 133 G N 1.103 109.877 108.800 -0.042 0.000 2.557 133 G HA2 0.353 4.316 3.960 0.005 0.000 0.292 133 G HA3 0.353 4.316 3.960 0.005 0.000 0.292 133 G C -1.612 173.169 174.900 -0.198 0.000 1.237 133 G CA -1.154 43.893 45.100 -0.089 0.000 0.978 133 G HN -0.137 nan 8.290 nan 0.000 0.498 134 P HA -0.053 nan 4.420 nan 0.000 0.218 134 P C 1.987 179.027 177.300 -0.435 0.000 1.149 134 P CA 0.373 63.205 63.100 -0.446 0.000 0.817 134 P CB 0.106 31.359 31.700 -0.745 0.000 0.785 135 V N -0.404 119.218 119.914 -0.486 0.000 2.283 135 V HA -0.186 3.937 4.120 0.005 0.000 0.243 135 V C 2.388 178.281 176.094 -0.334 0.000 1.039 135 V CA 1.671 63.671 62.300 -0.500 0.000 1.016 135 V CB -1.061 30.226 31.823 -0.893 0.000 0.650 135 V HN 0.045 nan 8.190 nan 0.000 0.449 136 M N -0.642 118.807 119.600 -0.252 0.000 2.394 136 M HA -0.025 4.458 4.480 0.005 0.000 0.264 136 M C 1.768 177.998 176.300 -0.117 0.000 1.073 136 M CA 1.180 56.404 55.300 -0.128 0.000 1.111 136 M CB -0.895 31.669 32.600 -0.059 0.000 1.401 136 M HN 0.331 nan 8.290 nan 0.000 0.448 137 Q N 0.533 120.245 119.800 -0.147 0.000 2.319 137 Q HA 0.132 4.475 4.340 0.005 0.000 0.202 137 Q C -0.021 175.889 176.000 -0.150 0.000 0.896 137 Q CA 0.039 55.765 55.803 -0.128 0.000 0.942 137 Q CB 0.307 28.978 28.738 -0.112 0.000 1.083 137 Q HN 0.460 nan 8.270 nan 0.000 0.510 138 K N 0.277 120.562 120.400 -0.192 0.000 3.096 138 K HA -0.224 4.099 4.320 0.005 0.000 0.266 138 K C 0.651 177.139 176.600 -0.187 0.000 1.043 138 K CA 0.715 56.874 56.287 -0.213 0.000 0.758 138 K CB -1.025 31.349 32.500 -0.210 0.000 1.260 138 K HN 0.064 nan 8.250 nan 0.000 0.481 139 K N 0.970 121.248 120.400 -0.202 0.000 2.393 139 K HA -0.006 4.318 4.320 0.005 0.000 0.193 139 K C 0.408 176.897 176.600 -0.185 0.000 1.026 139 K CA 0.802 56.982 56.287 -0.177 0.000 1.064 139 K CB 0.465 32.852 32.500 -0.188 0.000 0.833 139 K HN 0.425 nan 8.250 nan 0.000 0.521 140 T N -0.684 113.740 114.554 -0.218 0.000 2.922 140 T HA 0.340 4.693 4.350 0.005 0.000 0.285 140 T C 0.397 175.000 174.700 -0.161 0.000 1.005 140 T CA -0.876 61.101 62.100 -0.205 0.000 1.061 140 T CB 1.248 69.966 68.868 -0.250 0.000 1.007 140 T HN 0.187 nan 8.240 nan 0.000 0.502 141 M N 0.322 119.842 119.600 -0.134 0.000 3.189 141 M HA 0.612 5.095 4.480 0.005 0.000 0.365 141 M C 0.312 176.586 176.300 -0.043 0.000 1.447 141 M CA -0.716 54.541 55.300 -0.072 0.000 0.739 141 M CB 0.220 32.796 32.600 -0.040 0.000 1.411 141 M HN 1.216 nan 8.290 nan 0.000 0.494 142 G N 0.169 108.911 108.800 -0.097 0.000 2.662 142 G HA2 -0.131 3.832 3.960 0.005 0.000 0.686 142 G HA3 -0.131 3.832 3.960 0.005 0.000 0.686 142 G C -1.537 173.307 174.900 -0.095 0.000 1.271 142 G CA -1.159 43.918 45.100 -0.039 0.000 0.816 142 G HN 0.578 nan 8.290 nan 0.000 0.608 143 W N 1.209 122.601 121.300 0.152 0.000 2.272 143 W HA 0.541 5.205 4.660 0.006 0.000 0.318 143 W C 1.029 177.628 176.519 0.134 0.000 1.255 143 W CA -0.451 56.981 57.345 0.146 0.000 1.200 143 W CB 0.711 30.247 29.460 0.126 0.000 1.170 143 W HN 0.509 nan 8.180 nan 0.000 0.549 144 E N 1.523 121.946 120.200 0.372 0.000 2.409 144 E HA 0.252 4.605 4.350 0.005 0.000 0.257 144 E C 0.219 176.960 176.600 0.235 0.000 1.150 144 E CA -0.140 56.418 56.400 0.264 0.000 0.942 144 E CB 0.506 30.332 29.700 0.210 0.000 0.979 144 E HN 0.504 nan 8.360 nan 0.000 0.447 145 A N 1.700 124.614 122.820 0.157 0.000 2.520 145 A HA 0.311 4.634 4.320 0.005 0.000 0.235 145 A C 0.138 177.768 177.584 0.077 0.000 1.065 145 A CA 0.139 52.240 52.037 0.107 0.000 0.764 145 A CB -0.285 18.763 19.000 0.081 0.000 1.002 145 A HN 0.475 nan 8.150 nan 0.000 0.502 146 L N -0.504 120.740 121.223 0.034 0.000 2.376 146 L HA 0.897 5.241 4.340 0.005 0.000 0.258 146 L C -0.236 176.613 176.870 -0.036 0.000 1.013 146 L CA -0.647 54.192 54.840 -0.003 0.000 0.822 146 L CB 2.208 44.248 42.059 -0.030 0.000 1.388 146 L HN 0.455 nan 8.230 nan 0.000 0.413 147 S N 0.251 115.924 115.700 -0.046 0.000 2.707 147 S HA 0.341 4.814 4.470 0.005 0.000 0.312 147 S C -0.942 173.609 174.600 -0.081 0.000 1.116 147 S CA -0.466 57.698 58.200 -0.060 0.000 1.078 147 S CB 0.851 64.027 63.200 -0.041 0.000 0.997 147 S HN 0.812 nan 8.310 nan 0.000 0.477 148 E N 3.526 123.659 120.200 -0.112 0.000 2.146 148 E HA 0.256 4.609 4.350 0.005 0.000 0.282 148 E C -0.080 176.439 176.600 -0.135 0.000 0.989 148 E CA -0.630 55.697 56.400 -0.121 0.000 0.799 148 E CB 0.688 30.300 29.700 -0.147 0.000 1.088 148 E HN 0.591 nan 8.360 nan 0.000 0.397 149 R N 5.618 126.066 120.500 -0.086 0.000 2.265 149 R HA 0.184 4.527 4.340 0.005 0.000 0.314 149 R C -0.574 175.696 176.300 -0.051 0.000 1.053 149 R CA -0.427 55.626 56.100 -0.077 0.000 0.931 149 R CB 0.544 30.832 30.300 -0.021 0.000 1.024 149 R HN 0.501 nan 8.270 nan 0.000 0.457 150 M N 5.976 125.448 119.600 -0.214 0.000 2.238 150 M HA 0.266 4.749 4.480 0.005 0.000 0.350 150 M C -1.067 175.224 176.300 -0.016 0.000 1.138 150 M CA -0.664 54.509 55.300 -0.212 0.000 1.040 150 M CB 1.146 33.374 32.600 -0.621 0.000 1.639 150 M HN 0.600 nan 8.290 nan 0.000 0.451 151 Y N 1.507 121.742 120.300 -0.109 0.000 2.513 151 Y HA 0.809 5.363 4.550 0.006 0.000 0.340 151 Y C -3.098 172.756 175.900 -0.077 0.000 1.055 151 Y CA -2.742 55.316 58.100 -0.069 0.000 1.020 151 Y CB 0.823 39.250 38.460 -0.056 0.000 1.301 151 Y HN 0.438 nan 8.280 nan 0.000 0.453 152 P HA 0.270 nan 4.420 nan 0.000 0.279 152 P C -1.179 176.084 177.300 -0.061 0.000 1.239 152 P CA 0.000 63.027 63.100 -0.122 0.000 0.789 152 P CB 2.109 33.767 31.700 -0.070 0.000 0.933 153 E N 1.705 121.829 120.200 -0.127 0.000 2.397 153 E HA 0.141 4.494 4.350 0.005 0.000 0.293 153 E C -1.018 175.546 176.600 -0.061 0.000 0.930 153 E CA -0.434 55.936 56.400 -0.051 0.000 0.793 153 E CB 0.697 30.383 29.700 -0.024 0.000 1.259 153 E HN 0.289 nan 8.360 nan 0.000 0.406 154 D N 3.285 123.669 120.400 -0.026 0.000 2.708 154 D HA -0.205 4.438 4.640 0.005 0.000 0.236 154 D C 0.705 176.988 176.300 -0.027 0.000 1.146 154 D CA 1.896 55.883 54.000 -0.021 0.000 0.662 154 D CB -1.391 39.398 40.800 -0.018 0.000 1.059 154 D HN 1.029 nan 8.370 nan 0.000 0.428 155 G N -1.745 107.034 108.800 -0.035 0.000 2.155 155 G HA2 -0.040 3.923 3.960 0.005 0.000 0.257 155 G HA3 -0.040 3.923 3.960 0.005 0.000 0.257 155 G C 0.391 175.271 174.900 -0.034 0.000 0.983 155 G CA 0.866 45.952 45.100 -0.025 0.000 0.676 155 G HN 1.243 nan 8.290 nan 0.000 0.528 156 A N -1.307 121.459 122.820 -0.089 0.000 2.437 156 A HA 0.928 5.251 4.320 0.005 0.000 0.292 156 A C -0.756 176.651 177.584 -0.296 0.000 1.173 156 A CA -0.574 51.386 52.037 -0.128 0.000 0.785 156 A CB 1.704 20.670 19.000 -0.056 0.000 1.351 156 A HN 1.355 nan 8.150 nan 0.000 0.431 157 L N 0.507 121.504 121.223 -0.376 0.000 2.305 157 L HA 0.531 4.874 4.340 0.005 0.000 0.284 157 L C -0.378 176.385 176.870 -0.177 0.000 1.013 157 L CA -0.031 54.565 54.840 -0.406 0.000 0.819 157 L CB 1.021 42.673 42.059 -0.678 0.000 1.227 157 L HN 0.652 nan 8.230 nan 0.000 0.417 158 K N 3.384 123.543 120.400 -0.401 0.000 2.138 158 K HA 0.775 5.098 4.320 0.005 0.000 0.263 158 K C -0.255 176.182 176.600 -0.272 0.000 0.965 158 K CA -0.686 55.341 56.287 -0.433 0.000 0.868 158 K CB 1.725 33.715 32.500 -0.850 0.000 1.083 158 K HN 0.807 nan 8.250 nan 0.000 0.443 159 G N 1.445 110.221 108.800 -0.040 0.000 2.482 159 G HA2 0.487 4.450 3.960 0.005 0.000 0.317 159 G HA3 0.487 4.450 3.960 0.005 0.000 0.317 159 G C -1.344 173.562 174.900 0.010 0.000 1.241 159 G CA -0.528 44.599 45.100 0.046 0.000 0.967 159 G HN 0.694 nan 8.290 nan 0.000 0.482 160 E N -0.620 119.603 120.200 0.038 0.000 2.331 160 E HA 0.684 5.037 4.350 0.005 0.000 0.275 160 E C -1.892 174.687 176.600 -0.035 0.000 0.895 160 E CA -1.028 55.379 56.400 0.011 0.000 0.753 160 E CB 2.787 32.535 29.700 0.079 0.000 1.216 160 E HN 0.679 nan 8.360 nan 0.000 0.434 161 V N 1.843 121.716 119.914 -0.069 0.000 3.147 161 V HA 0.440 4.563 4.120 0.005 0.000 0.299 161 V C -1.802 174.241 176.094 -0.086 0.000 1.302 161 V CA -0.738 61.514 62.300 -0.081 0.000 1.015 161 V CB 2.377 34.135 31.823 -0.108 0.000 1.086 161 V HN 0.786 nan 8.190 nan 0.000 0.437 162 K N 5.708 126.069 120.400 -0.065 0.000 2.499 162 K HA 0.454 4.777 4.320 0.005 0.000 0.215 162 K C -2.630 173.963 176.600 -0.012 0.000 1.041 162 K CA -1.413 54.840 56.287 -0.055 0.000 1.031 162 K CB 1.270 33.739 32.500 -0.051 0.000 1.479 162 K HN 0.547 nan 8.250 nan 0.000 0.518 163 P HA 0.331 nan 4.420 nan 0.000 0.280 163 P C -0.750 176.737 177.300 0.311 0.000 1.272 163 P CA -0.739 62.451 63.100 0.150 0.000 0.819 163 P CB 1.261 33.004 31.700 0.072 0.000 1.122 164 R N -0.260 120.479 120.500 0.398 0.000 2.628 164 R HA 0.584 4.927 4.340 0.005 0.000 0.288 164 R C -1.175 175.284 176.300 0.264 0.000 0.980 164 R CA -1.069 55.194 56.100 0.272 0.000 0.891 164 R CB 2.490 32.867 30.300 0.128 0.000 1.188 164 R HN 0.248 nan 8.270 nan 0.000 0.450 165 V N 3.039 122.976 119.914 0.038 0.000 2.532 165 V HA 0.284 4.407 4.120 0.005 0.000 0.295 165 V C -0.214 175.906 176.094 0.043 0.000 1.041 165 V CA -0.696 61.497 62.300 -0.177 0.000 0.926 165 V CB 1.719 33.228 31.823 -0.523 0.000 0.992 165 V HN 0.604 nan 8.190 nan 0.000 0.457 166 K N 5.422 125.800 120.400 -0.035 0.000 2.326 166 K HA 0.407 4.730 4.320 0.005 0.000 0.275 166 K C -0.762 175.728 176.600 -0.183 0.000 1.018 166 K CA -0.042 56.131 56.287 -0.191 0.000 0.962 166 K CB 0.669 33.097 32.500 -0.120 0.000 0.953 166 K HN 0.509 nan 8.250 nan 0.000 0.475 167 L N 2.914 124.003 121.223 -0.222 0.000 2.334 167 L HA 0.243 4.586 4.340 0.005 0.000 0.275 167 L C 1.213 178.005 176.870 -0.131 0.000 1.036 167 L CA -0.504 54.245 54.840 -0.152 0.000 0.807 167 L CB 1.294 43.281 42.059 -0.119 0.000 1.231 167 L HN 0.578 nan 8.230 nan 0.000 0.438 168 K N 0.615 120.951 120.400 -0.106 0.000 2.362 168 K HA -0.121 4.202 4.320 0.005 0.000 0.200 168 K C 0.549 177.111 176.600 -0.064 0.000 1.046 168 K CA 1.068 57.309 56.287 -0.077 0.000 0.952 168 K CB 0.028 32.486 32.500 -0.069 0.000 0.753 168 K HN 0.646 nan 8.250 nan 0.000 0.466 169 D N -1.754 118.606 120.400 -0.067 0.000 2.395 169 D HA 0.082 4.725 4.640 0.005 0.000 0.213 169 D C 0.999 177.271 176.300 -0.047 0.000 1.110 169 D CA 0.496 54.467 54.000 -0.048 0.000 0.835 169 D CB 0.753 41.527 40.800 -0.043 0.000 0.965 169 D HN 0.162 nan 8.370 nan 0.000 0.505 170 G N -0.754 108.004 108.800 -0.070 0.000 2.278 170 G HA2 -0.137 3.827 3.960 0.005 0.000 0.210 170 G HA3 -0.137 3.827 3.960 0.005 0.000 0.210 170 G C 0.796 175.638 174.900 -0.097 0.000 1.000 170 G CA -0.018 45.039 45.100 -0.072 0.000 0.635 170 G HN 0.732 nan 8.290 nan 0.000 0.495 171 G N -0.522 108.232 108.800 -0.077 0.000 2.529 171 G HA2 0.515 4.478 3.960 0.005 0.000 0.277 171 G HA3 0.515 4.478 3.960 0.005 0.000 0.277 171 G C -0.287 174.503 174.900 -0.184 0.000 1.383 171 G CA 0.244 45.319 45.100 -0.041 0.000 1.050 171 G HN 0.607 nan 8.290 nan 0.000 0.526 172 H N -2.938 116.170 119.070 0.064 0.000 2.865 172 H HA 0.503 5.062 4.556 0.005 0.000 0.372 172 H C -1.610 173.816 175.328 0.163 0.000 1.173 172 H CA -0.395 55.706 56.048 0.087 0.000 1.147 172 H CB 2.201 32.006 29.762 0.072 0.000 1.805 172 H HN 0.474 nan 8.280 nan 0.000 0.553 173 Y N 1.310 121.693 120.300 0.139 0.000 2.361 173 Y HA 0.336 4.889 4.550 0.005 0.000 0.337 173 Y C -1.373 174.626 175.900 0.165 0.000 0.965 173 Y CA -0.993 57.178 58.100 0.117 0.000 1.091 173 Y CB 1.022 39.514 38.460 0.052 0.000 1.182 173 Y HN 0.609 nan 8.280 nan 0.000 0.450 174 D N 4.129 124.443 120.400 -0.144 0.000 2.229 174 D HA 0.735 5.378 4.640 0.005 0.000 0.249 174 D C -0.923 175.236 176.300 -0.236 0.000 1.027 174 D CA -0.057 53.878 54.000 -0.109 0.000 0.923 174 D CB 1.961 42.729 40.800 -0.054 0.000 1.174 174 D HN 0.721 nan 8.370 nan 0.000 0.443 175 A N 1.119 123.841 122.820 -0.164 0.000 2.566 175 A HA 0.606 4.929 4.320 0.005 0.000 0.292 175 A C -1.077 176.367 177.584 -0.233 0.000 1.112 175 A CA -0.734 51.092 52.037 -0.351 0.000 0.707 175 A CB 1.521 20.070 19.000 -0.751 0.000 1.302 175 A HN 0.464 nan 8.150 nan 0.000 0.409 176 E N 0.424 120.457 120.200 -0.278 0.000 2.165 176 E HA 0.524 4.877 4.350 0.005 0.000 0.266 176 E C -1.450 175.024 176.600 -0.210 0.000 0.889 176 E CA -0.615 55.674 56.400 -0.185 0.000 0.756 176 E CB 2.179 31.796 29.700 -0.139 0.000 1.131 176 E HN 0.324 nan 8.360 nan 0.000 0.411 177 V N 3.673 123.481 119.914 -0.176 0.000 2.448 177 V HA 0.359 4.482 4.120 0.005 0.000 0.295 177 V C -0.359 175.657 176.094 -0.130 0.000 1.025 177 V CA -0.788 61.407 62.300 -0.176 0.000 0.859 177 V CB 1.611 33.306 31.823 -0.213 0.000 0.988 177 V HN 0.567 nan 8.190 nan 0.000 0.431 178 K N 2.731 123.061 120.400 -0.116 0.000 2.426 178 K HA 0.729 5.052 4.320 0.005 0.000 0.254 178 K C -0.932 175.588 176.600 -0.134 0.000 0.936 178 K CA -0.520 55.708 56.287 -0.098 0.000 0.801 178 K CB 2.309 34.769 32.500 -0.066 0.000 1.139 178 K HN 0.703 nan 8.250 nan 0.000 0.424 179 T N 1.218 115.654 114.554 -0.197 0.000 2.861 179 T HA 0.350 4.703 4.350 0.005 0.000 0.287 179 T C -0.607 173.832 174.700 -0.435 0.000 1.003 179 T CA -0.626 61.261 62.100 -0.354 0.000 0.977 179 T CB 1.773 70.264 68.868 -0.630 0.000 0.996 179 T HN 0.332 nan 8.240 nan 0.000 0.448 180 T N 3.066 117.397 114.554 -0.372 0.000 2.779 180 T HA 0.509 4.862 4.350 0.005 0.000 0.280 180 T C -1.086 173.467 174.700 -0.244 0.000 0.987 180 T CA -0.444 61.495 62.100 -0.268 0.000 0.966 180 T CB 0.249 69.043 68.868 -0.123 0.000 0.933 180 T HN 0.419 nan 8.240 nan 0.000 0.442 181 Y N 2.160 122.536 120.300 0.125 0.000 2.341 181 Y HA 0.529 5.081 4.550 0.004 0.000 0.337 181 Y C 0.667 176.730 175.900 0.271 0.000 1.014 181 Y CA -0.956 57.332 58.100 0.313 0.000 1.111 181 Y CB 1.388 40.041 38.460 0.322 0.000 1.194 181 Y HN 0.315 nan 8.280 nan 0.000 0.462 182 K N 2.525 123.219 120.400 0.489 0.000 2.613 182 K HA 0.650 4.973 4.320 0.005 0.000 0.248 182 K C -0.794 175.987 176.600 0.300 0.000 0.959 182 K CA -0.816 55.682 56.287 0.352 0.000 0.855 182 K CB 2.053 34.665 32.500 0.187 0.000 1.143 182 K HN 0.764 nan 8.250 nan 0.000 0.437 183 A N 2.519 125.435 122.820 0.160 0.000 2.520 183 A HA 0.021 4.344 4.320 0.005 0.000 0.235 183 A C 0.734 178.312 177.584 -0.011 0.000 1.065 183 A CA 0.239 52.221 52.037 -0.092 0.000 0.764 183 A CB 0.242 18.963 19.000 -0.465 0.000 1.002 183 A HN 0.834 nan 8.150 nan 0.000 0.502 184 K N 0.435 120.813 120.400 -0.037 0.000 2.288 184 K HA -0.055 4.269 4.320 0.005 0.000 0.201 184 K C 0.650 177.233 176.600 -0.028 0.000 1.048 184 K CA 1.421 57.695 56.287 -0.020 0.000 0.956 184 K CB -0.057 32.427 32.500 -0.026 0.000 0.746 184 K HN 0.797 nan 8.250 nan 0.000 0.461 185 K N 0.820 121.186 120.400 -0.057 0.000 2.350 185 K HA 0.390 4.713 4.320 0.005 0.000 0.241 185 K C -2.976 173.594 176.600 -0.050 0.000 0.994 185 K CA -2.206 54.054 56.287 -0.044 0.000 0.839 185 K CB 1.381 33.852 32.500 -0.047 0.000 1.244 185 K HN -0.318 nan 8.250 nan 0.000 0.443 186 P HA 0.048 nan 4.420 nan 0.000 0.276 186 P C -0.532 176.746 177.300 -0.037 0.000 1.243 186 P CA -0.419 62.673 63.100 -0.014 0.000 0.768 186 P CB 1.093 32.793 31.700 -0.000 0.000 0.856 187 V N 0.669 120.561 119.914 -0.037 0.000 3.040 187 V HA 0.515 4.638 4.120 0.005 0.000 0.312 187 V C -0.320 175.795 176.094 0.034 0.000 1.115 187 V CA -1.388 60.872 62.300 -0.066 0.000 0.998 187 V CB 1.885 33.567 31.823 -0.234 0.000 1.042 187 V HN 0.349 nan 8.190 nan 0.000 0.433 188 Q N 1.992 121.799 119.800 0.011 0.000 2.263 188 Q HA 0.311 4.654 4.340 0.005 0.000 0.289 188 Q C -0.850 175.199 176.000 0.081 0.000 1.061 188 Q CA 0.694 56.513 55.803 0.027 0.000 0.927 188 Q CB 0.186 28.920 28.738 -0.006 0.000 1.154 188 Q HN 0.793 nan 8.270 nan 0.000 0.378 189 L N 7.631 128.875 121.223 0.036 0.000 2.350 189 L HA 0.517 4.860 4.340 0.005 0.000 0.275 189 L C -1.750 175.085 176.870 -0.058 0.000 1.099 189 L CA -2.011 52.797 54.840 -0.053 0.000 0.808 189 L CB 1.040 43.026 42.059 -0.121 0.000 1.149 189 L HN 0.742 nan 8.230 nan 0.000 0.442 190 P HA 0.178 nan 4.420 nan 0.000 0.278 190 P C -0.273 177.028 177.300 0.002 0.000 1.266 190 P CA -0.409 62.657 63.100 -0.056 0.000 0.807 190 P CB 0.723 32.368 31.700 -0.091 0.000 1.094 191 G N -0.423 108.397 108.800 0.033 0.000 2.634 191 G HA2 0.426 4.389 3.960 0.005 0.000 0.255 191 G HA3 0.426 4.389 3.960 0.005 0.000 0.255 191 G C -0.156 174.848 174.900 0.173 0.000 1.205 191 G CA -0.270 44.879 45.100 0.081 0.000 0.884 191 G HN 0.662 nan 8.290 nan 0.000 0.549 192 A N -0.052 122.869 122.820 0.168 0.000 2.483 192 A HA 0.579 4.902 4.320 0.005 0.000 0.238 192 A C -0.268 177.476 177.584 0.266 0.000 1.070 192 A CA 0.476 52.631 52.037 0.196 0.000 0.770 192 A CB -0.277 18.801 19.000 0.130 0.000 1.008 192 A HN 1.526 nan 8.150 nan 0.000 0.497 193 Y N -0.357 119.955 120.300 0.019 0.000 2.764 193 Y HA 0.670 5.223 4.550 0.005 0.000 0.331 193 Y C -0.861 175.034 175.900 -0.009 0.000 1.280 193 Y CA -1.602 56.490 58.100 -0.013 0.000 1.065 193 Y CB 0.994 39.408 38.460 -0.077 0.000 1.319 193 Y HN 0.506 nan 8.280 nan 0.000 0.453 194 N N 0.192 118.832 118.700 -0.100 0.000 2.319 194 N HA 0.589 5.332 4.740 0.005 0.000 0.305 194 N C -1.733 173.677 175.510 -0.168 0.000 1.103 194 N CA -0.708 52.235 53.050 -0.179 0.000 0.815 194 N CB 2.695 41.145 38.487 -0.061 0.000 1.288 194 N HN 0.516 nan 8.380 nan 0.000 0.493 195 V N 2.202 121.992 119.914 -0.206 0.000 2.378 195 V HA 0.302 4.426 4.120 0.005 0.000 0.288 195 V C -0.361 175.663 176.094 -0.116 0.000 1.016 195 V CA -0.951 61.256 62.300 -0.155 0.000 0.840 195 V CB 1.104 32.806 31.823 -0.201 0.000 0.994 195 V HN 0.496 nan 8.190 nan 0.000 0.431 196 N N 5.345 123.999 118.700 -0.077 0.000 2.434 196 N HA 0.521 5.264 4.740 0.005 0.000 0.272 196 N C -0.329 175.149 175.510 -0.054 0.000 1.040 196 N CA -0.283 52.737 53.050 -0.050 0.000 0.956 196 N CB 1.565 40.040 38.487 -0.020 0.000 1.108 196 N HN 0.597 nan 8.380 nan 0.000 0.481 197 R N 1.098 121.568 120.500 -0.051 0.000 2.686 197 R HA 0.449 4.793 4.340 0.005 0.000 0.283 197 R C -0.725 175.572 176.300 -0.004 0.000 0.978 197 R CA -0.938 55.129 56.100 -0.054 0.000 0.897 197 R CB 1.951 32.189 30.300 -0.104 0.000 1.192 197 R HN 0.228 nan 8.270 nan 0.000 0.457 198 K N 2.426 122.840 120.400 0.022 0.000 2.545 198 K HA 0.342 4.665 4.320 0.005 0.000 0.252 198 K C -1.852 174.810 176.600 0.103 0.000 0.948 198 K CA -0.685 55.655 56.287 0.088 0.000 0.827 198 K CB 1.214 33.789 32.500 0.126 0.000 1.128 198 K HN 0.396 nan 8.250 nan 0.000 0.429 199 L N 3.792 125.099 121.223 0.139 0.000 2.305 199 L HA 0.617 4.960 4.340 0.005 0.000 0.284 199 L C -1.379 175.662 176.870 0.284 0.000 1.013 199 L CA 0.167 55.112 54.840 0.175 0.000 0.819 199 L CB 1.340 43.469 42.059 0.117 0.000 1.227 199 L HN 0.668 nan 8.230 nan 0.000 0.417 200 D N 5.285 125.868 120.400 0.305 0.000 2.738 200 D HA 0.399 5.042 4.640 0.005 0.000 0.237 200 D C -0.482 175.999 176.300 0.301 0.000 1.123 200 D CA -0.232 53.949 54.000 0.302 0.000 0.856 200 D CB 2.599 43.559 40.800 0.267 0.000 1.552 200 D HN 0.444 nan 8.370 nan 0.000 0.480 201 I N 1.592 122.331 120.570 0.283 0.000 2.396 201 I HA 0.006 4.179 4.170 0.005 0.000 0.289 201 I C 1.802 178.026 176.117 0.177 0.000 1.056 201 I CA 0.192 61.639 61.300 0.244 0.000 1.365 201 I CB 1.055 39.209 38.000 0.255 0.000 1.407 201 I HN 0.442 nan 8.210 nan 0.000 0.509 202 T N 0.339 114.971 114.554 0.131 0.000 3.015 202 T HA 0.149 4.503 4.350 0.005 0.000 0.250 202 T C 0.525 175.231 174.700 0.011 0.000 1.057 202 T CA 0.179 62.320 62.100 0.068 0.000 1.066 202 T CB 0.204 69.103 68.868 0.050 0.000 0.959 202 T HN 0.623 nan 8.240 nan 0.000 0.488 203 S N 0.722 116.418 115.700 -0.008 0.000 2.565 203 S HA 0.651 5.124 4.470 0.005 0.000 0.269 203 S C -1.486 173.035 174.600 -0.132 0.000 1.153 203 S CA -0.977 57.153 58.200 -0.118 0.000 0.835 203 S CB 1.767 64.884 63.200 -0.139 0.000 1.122 203 S HN 0.943 nan 8.310 nan 0.000 0.462 204 H N -0.911 117.988 119.070 -0.284 0.000 3.068 204 H HA 0.672 5.231 4.556 0.005 0.000 0.342 204 H C -0.819 174.263 175.328 -0.410 0.000 1.284 204 H CA -0.883 54.901 56.048 -0.441 0.000 1.181 204 H CB 0.098 29.395 29.762 -0.774 0.000 1.898 204 H HN 0.740 nan 8.280 nan 0.000 0.540 205 N N 0.368 118.897 118.700 -0.286 0.000 2.364 205 N HA 0.036 4.779 4.740 0.005 0.000 0.264 205 N C 0.838 176.240 175.510 -0.180 0.000 1.263 205 N CA -0.251 52.658 53.050 -0.234 0.000 0.959 205 N CB 0.598 38.991 38.487 -0.156 0.000 1.204 205 N HN 0.939 nan 8.380 nan 0.000 0.550 206 E N -1.217 118.908 120.200 -0.125 0.000 2.118 206 E HA -0.220 4.133 4.350 0.005 0.000 0.195 206 E C -0.140 176.445 176.600 -0.024 0.000 0.992 206 E CA 1.568 57.928 56.400 -0.068 0.000 0.804 206 E CB -0.055 29.617 29.700 -0.045 0.000 0.741 206 E HN 0.770 nan 8.360 nan 0.000 0.458 207 D N -1.875 118.513 120.400 -0.019 0.000 2.402 207 D HA -0.081 4.562 4.640 0.005 0.000 0.216 207 D C -0.448 175.934 176.300 0.137 0.000 1.128 207 D CA -0.440 53.595 54.000 0.059 0.000 0.833 207 D CB -0.511 40.298 40.800 0.015 0.000 0.971 207 D HN 0.204 nan 8.370 nan 0.000 0.503 208 Y N 0.098 120.345 120.300 -0.088 0.000 3.825 208 Y HA -0.292 4.261 4.550 0.005 0.000 0.221 208 Y C 1.563 177.359 175.900 -0.173 0.000 1.195 208 Y CA 0.947 58.937 58.100 -0.184 0.000 1.699 208 Y CB -2.713 35.615 38.460 -0.219 0.000 1.531 208 Y HN 0.313 nan 8.280 nan 0.000 0.640 209 T N -3.312 111.232 114.554 -0.016 0.000 3.065 209 T HA 0.359 4.712 4.350 0.005 0.000 0.252 209 T C 0.478 175.148 174.700 -0.049 0.000 1.099 209 T CA 0.419 62.522 62.100 0.005 0.000 1.063 209 T CB 0.589 69.471 68.868 0.023 0.000 0.948 209 T HN 0.319 nan 8.240 nan 0.000 0.506 210 I N 1.601 122.092 120.570 -0.133 0.000 2.447 210 I HA 0.563 4.736 4.170 0.005 0.000 0.287 210 I C -1.287 174.667 176.117 -0.271 0.000 1.023 210 I CA -1.206 59.998 61.300 -0.160 0.000 1.083 210 I CB 2.516 40.449 38.000 -0.112 0.000 1.245 210 I HN -0.106 nan 8.210 nan 0.000 0.434 211 V N 5.420 125.123 119.914 -0.352 0.000 2.808 211 V HA 0.412 4.535 4.120 0.005 0.000 0.308 211 V C -0.622 175.325 176.094 -0.245 0.000 1.099 211 V CA -0.723 61.305 62.300 -0.453 0.000 0.920 211 V CB 2.435 33.565 31.823 -1.155 0.000 1.014 211 V HN 0.660 nan 8.190 nan 0.000 0.425 212 E N 3.404 123.520 120.200 -0.139 0.000 2.183 212 E HA 0.671 5.024 4.350 0.005 0.000 0.271 212 E C -1.017 175.621 176.600 0.063 0.000 0.919 212 E CA -0.678 55.705 56.400 -0.028 0.000 0.781 212 E CB 2.331 32.019 29.700 -0.021 0.000 1.140 212 E HN 0.786 nan 8.360 nan 0.000 0.402 213 Q N 1.758 121.647 119.800 0.148 0.000 2.495 213 Q HA 0.562 4.906 4.340 0.005 0.000 0.287 213 Q C -1.572 174.596 176.000 0.281 0.000 1.078 213 Q CA -1.091 54.860 55.803 0.246 0.000 0.793 213 Q CB 2.119 31.067 28.738 0.350 0.000 1.459 213 Q HN 0.606 nan 8.270 nan 0.000 0.422 214 Y N -0.338 120.049 120.300 0.145 0.000 2.504 214 Y HA 0.508 5.061 4.550 0.005 0.000 0.344 214 Y C -1.697 174.274 175.900 0.119 0.000 1.023 214 Y CA -0.613 57.555 58.100 0.114 0.000 1.020 214 Y CB 2.501 41.016 38.460 0.092 0.000 1.282 214 Y HN 0.886 nan 8.280 nan 0.000 0.454 215 E N 5.461 125.305 120.200 -0.593 0.000 2.272 215 E HA 0.387 4.740 4.350 0.005 0.000 0.269 215 E C -1.677 174.518 176.600 -0.676 0.000 0.877 215 E CA -1.100 55.043 56.400 -0.428 0.000 0.755 215 E CB 1.755 31.344 29.700 -0.185 0.000 1.192 215 E HN 0.791 nan 8.360 nan 0.000 0.422 216 R N 2.545 122.838 120.500 -0.345 0.000 2.387 216 R HA 0.727 5.070 4.340 0.005 0.000 0.314 216 R C -1.734 174.520 176.300 -0.077 0.000 0.958 216 R CA -0.312 55.694 56.100 -0.156 0.000 0.846 216 R CB 1.549 31.877 30.300 0.047 0.000 1.147 216 R HN 0.420 nan 8.270 nan 0.000 0.447 217 A N 3.782 126.562 122.820 -0.066 0.000 2.427 217 A HA 0.422 4.745 4.320 0.005 0.000 0.298 217 A C -1.466 176.080 177.584 -0.062 0.000 1.036 217 A CA -0.650 51.342 52.037 -0.075 0.000 0.701 217 A CB 1.749 20.680 19.000 -0.116 0.000 1.250 217 A HN 0.810 nan 8.150 nan 0.000 0.412 218 E N 1.936 122.094 120.200 -0.070 0.000 2.278 218 E HA 0.530 4.883 4.350 0.005 0.000 0.272 218 E C 0.079 176.620 176.600 -0.098 0.000 0.890 218 E CA -0.564 55.794 56.400 -0.069 0.000 0.770 218 E CB 1.694 31.385 29.700 -0.014 0.000 1.212 218 E HN 0.969 nan 8.360 nan 0.000 0.415 219 G N 2.944 111.636 108.800 -0.180 0.000 2.467 219 G HA2 0.468 4.431 3.960 0.005 0.000 0.257 219 G HA3 0.468 4.431 3.960 0.005 0.000 0.257 219 G C -0.511 174.380 174.900 -0.015 0.000 1.227 219 G CA -0.210 44.835 45.100 -0.092 0.000 0.835 219 G HN 0.402 nan 8.290 nan 0.000 0.556 220 R N -0.705 119.837 120.500 0.069 0.000 2.668 220 R HA 0.286 4.629 4.340 0.005 0.000 0.272 220 R C -0.363 175.980 176.300 0.071 0.000 1.019 220 R CA -0.783 55.347 56.100 0.050 0.000 0.894 220 R CB 1.074 31.411 30.300 0.063 0.000 1.228 220 R HN 0.683 nan 8.270 nan 0.000 0.460 221 H N 0.602 119.730 119.070 0.096 0.000 2.972 221 H HA 0.070 4.629 4.556 0.005 0.000 0.343 221 H C 0.193 175.569 175.328 0.080 0.000 1.054 221 H CA 0.815 56.921 56.048 0.096 0.000 1.412 221 H CB 0.874 30.668 29.762 0.053 0.000 1.385 221 H HN 0.477 nan 8.280 nan 0.000 0.600 222 S N 0.000 115.817 115.700 0.196 0.000 2.498 222 S HA 0.000 4.473 4.470 0.005 0.000 0.327 222 S CA 0.000 58.266 58.200 0.110 0.000 1.107 222 S CB 0.000 63.250 63.200 0.083 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517