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 1i08_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKA HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.534 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.078 58.200 -0.203 0.000 1.107 1 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 2 Y N 1.789 122.097 120.300 0.012 0.000 2.326 2 Y HA 0.710 5.258 4.550 -0.003 0.000 0.324 2 Y C 1.325 177.195 175.900 -0.050 0.000 1.291 2 Y CA -0.735 57.368 58.100 0.004 0.000 1.348 2 Y CB 0.809 39.212 38.460 -0.095 0.000 1.294 2 Y HN 0.707 nan 8.280 nan 0.000 0.525 3 T N -1.086 113.558 114.554 0.149 0.000 2.903 3 T HA 0.488 4.836 4.350 -0.003 0.000 0.299 3 T C -1.135 173.566 174.700 0.002 0.000 1.093 3 T CA -1.008 61.118 62.100 0.043 0.000 1.002 3 T CB 1.401 70.303 68.868 0.058 0.000 1.127 3 T HN 0.506 nan 8.240 nan 0.000 0.488 4 L N 4.212 125.387 121.223 -0.081 0.000 2.477 4 L HA 0.378 4.717 4.340 -0.003 0.000 0.272 4 L C -1.956 174.916 176.870 0.004 0.000 1.157 4 L CA -1.060 53.685 54.840 -0.158 0.000 0.889 4 L CB -0.062 41.843 42.059 -0.258 0.000 1.158 4 L HN 0.534 nan 8.230 nan 0.000 0.473 5 P HA 0.166 nan 4.420 nan 0.000 0.275 5 P C -1.043 176.362 177.300 0.175 0.000 1.228 5 P CA -0.494 62.707 63.100 0.169 0.000 0.786 5 P CB 0.949 32.801 31.700 0.253 0.000 0.927 6 S N 2.516 118.256 115.700 0.067 0.000 2.565 6 S HA 0.232 4.701 4.470 -0.003 0.000 0.276 6 S C 0.386 174.856 174.600 -0.218 0.000 1.326 6 S CA -0.778 57.409 58.200 -0.022 0.000 1.045 6 S CB 0.104 63.278 63.200 -0.043 0.000 0.918 6 S HN 0.274 nan 8.310 nan 0.000 0.505 7 L N 3.378 124.279 121.223 -0.536 0.000 2.461 7 L HA 0.304 4.643 4.340 -0.003 0.000 0.272 7 L C -1.239 175.219 176.870 -0.687 0.000 1.197 7 L CA -1.386 52.959 54.840 -0.824 0.000 0.836 7 L CB -0.175 41.155 42.059 -1.214 0.000 1.105 7 L HN 0.619 nan 8.230 nan 0.000 0.477 8 P HA 0.094 nan 4.420 nan 0.000 0.253 8 P C -1.530 175.537 177.300 -0.389 0.000 1.508 8 P CA 0.238 63.065 63.100 -0.455 0.000 0.883 8 P CB -0.194 31.373 31.700 -0.222 0.000 1.519 9 Y N -4.164 116.034 120.300 -0.170 0.000 2.810 9 Y HA 0.614 5.162 4.550 -0.003 0.000 0.355 9 Y C -0.944 174.805 175.900 -0.253 0.000 1.211 9 Y CA -2.365 55.642 58.100 -0.155 0.000 1.112 9 Y CB -0.200 38.198 38.460 -0.103 0.000 1.383 9 Y HN -0.042 nan 8.280 nan 0.000 0.458 10 A N 0.179 123.041 122.820 0.069 0.000 2.366 10 A HA 0.391 4.709 4.320 -0.003 0.000 0.249 10 A C -0.179 177.413 177.584 0.014 0.000 1.084 10 A CA -0.281 51.731 52.037 -0.042 0.000 0.794 10 A CB -0.246 18.775 19.000 0.035 0.000 1.034 10 A HN 0.824 nan 8.150 nan 0.000 0.491 11 Y N 0.162 120.519 120.300 0.095 0.000 2.483 11 Y HA -0.133 4.416 4.550 -0.002 0.000 0.291 11 Y C 1.698 177.666 175.900 0.113 0.000 1.143 11 Y CA 1.813 59.974 58.100 0.101 0.000 1.289 11 Y CB 0.005 38.501 38.460 0.060 0.000 0.983 11 Y HN 0.760 nan 8.280 nan 0.000 0.556 12 D N -1.552 118.972 120.400 0.207 0.000 2.395 12 D HA 0.159 4.797 4.640 -0.003 0.000 0.213 12 D C 1.658 178.004 176.300 0.077 0.000 1.110 12 D CA 0.578 54.662 54.000 0.139 0.000 0.835 12 D CB -0.300 40.565 40.800 0.108 0.000 0.965 12 D HN 0.172 nan 8.370 nan 0.000 0.505 13 A N 0.556 123.408 122.820 0.053 0.000 2.172 13 A HA 0.050 4.368 4.320 -0.003 0.000 0.216 13 A C 1.999 179.523 177.584 -0.099 0.000 1.154 13 A CA 0.531 52.549 52.037 -0.032 0.000 0.701 13 A CB -0.480 18.488 19.000 -0.053 0.000 0.789 13 A HN 0.336 nan 8.150 nan 0.000 0.465 14 L N -0.408 120.779 121.223 -0.059 0.000 2.640 14 L HA 0.143 4.481 4.340 -0.003 0.000 0.230 14 L C 0.108 177.010 176.870 0.053 0.000 1.123 14 L CA -0.375 54.440 54.840 -0.042 0.000 0.900 14 L CB -0.040 41.994 42.059 -0.042 0.000 1.146 14 L HN 0.210 nan 8.230 nan 0.000 0.484 15 E N 2.255 122.476 120.200 0.035 0.000 2.404 15 E HA 0.040 4.389 4.350 -0.003 0.000 0.261 15 E C -1.649 174.858 176.600 -0.154 0.000 1.074 15 E CA -1.169 55.224 56.400 -0.011 0.000 0.917 15 E CB 0.688 30.392 29.700 0.007 0.000 0.965 15 E HN -0.013 nan 8.360 nan 0.000 0.433 16 P HA 0.072 nan 4.420 nan 0.000 0.254 16 P C 0.360 177.529 177.300 -0.218 0.000 1.494 16 P CA 0.348 63.304 63.100 -0.239 0.000 0.961 16 P CB 0.280 31.849 31.700 -0.217 0.000 1.493 17 H N -0.427 118.731 119.070 0.146 0.000 2.320 17 H HA 0.153 4.708 4.556 -0.002 0.000 0.309 17 H C 0.332 176.014 175.328 0.591 0.000 1.057 17 H CA 0.682 56.882 56.048 0.253 0.000 1.374 17 H CB -0.378 29.408 29.762 0.040 0.000 1.421 17 H HN 0.100 nan 8.280 nan 0.000 0.532 18 F N 3.421 123.571 119.950 0.334 0.000 2.427 18 F HA 0.155 4.680 4.527 -0.003 0.000 0.346 18 F C 0.490 176.435 175.800 0.241 0.000 1.120 18 F CA -2.138 56.078 58.000 0.361 0.000 1.033 18 F CB 0.780 39.999 39.000 0.365 0.000 1.126 18 F HN 0.125 nan 8.300 nan 0.000 0.462 19 D N 2.917 123.537 120.400 0.368 0.000 2.414 19 D HA 0.002 4.641 4.640 -0.003 0.000 0.242 19 D C 0.888 177.321 176.300 0.222 0.000 1.129 19 D CA -0.254 53.873 54.000 0.212 0.000 0.885 19 D CB 1.515 42.382 40.800 0.112 0.000 1.198 19 D HN 0.624 nan 8.370 nan 0.000 0.437 20 K N 1.537 122.039 120.400 0.170 0.000 2.063 20 K HA -0.288 4.031 4.320 -0.003 0.000 0.208 20 K C 1.998 178.678 176.600 0.133 0.000 1.048 20 K CA 1.366 57.758 56.287 0.175 0.000 0.928 20 K CB -0.021 32.557 32.500 0.130 0.000 0.713 20 K HN 0.576 nan 8.250 nan 0.000 0.442 21 Q N -0.118 119.733 119.800 0.084 0.000 2.061 21 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 21 Q C 1.725 177.766 176.000 0.067 0.000 0.984 21 Q CA 2.366 58.194 55.803 0.042 0.000 0.846 21 Q CB -0.076 28.678 28.738 0.025 0.000 0.902 21 Q HN 0.349 nan 8.270 nan 0.000 0.421 22 T N 0.991 115.616 114.554 0.117 0.000 2.746 22 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 22 T C 1.823 176.686 174.700 0.272 0.000 1.039 22 T CA 1.369 63.563 62.100 0.156 0.000 1.142 22 T CB -0.098 68.861 68.868 0.152 0.000 0.866 22 T HN 0.263 nan 8.240 nan 0.000 0.444 23 M N 1.125 120.921 119.600 0.327 0.000 2.082 23 M HA -0.116 4.362 4.480 -0.003 0.000 0.258 23 M C 2.308 178.795 176.300 0.313 0.000 1.069 23 M CA 1.570 57.124 55.300 0.424 0.000 1.102 23 M CB -1.141 31.734 32.600 0.458 0.000 1.336 23 M HN 0.385 nan 8.290 nan 0.000 0.404 24 E N 0.425 120.660 120.200 0.059 0.000 2.051 24 E HA -0.155 4.194 4.350 -0.003 0.000 0.192 24 E C 2.048 178.584 176.600 -0.107 0.000 0.991 24 E CA 1.161 57.341 56.400 -0.366 0.000 0.799 24 E CB -0.009 29.380 29.700 -0.518 0.000 0.748 24 E HN 0.482 nan 8.360 nan 0.000 0.449 25 I N 0.026 120.597 120.570 0.001 0.000 2.202 25 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 25 I C 2.550 178.740 176.117 0.123 0.000 1.091 25 I CA 1.383 62.695 61.300 0.020 0.000 1.368 25 I CB -0.482 37.523 38.000 0.008 0.000 1.058 25 I HN 0.312 nan 8.210 nan 0.000 0.410 26 H N -0.332 118.817 119.070 0.131 0.000 2.352 26 H HA -0.261 4.293 4.556 -0.003 0.000 0.299 26 H C 2.420 177.992 175.328 0.406 0.000 1.097 26 H CA 1.866 58.072 56.048 0.262 0.000 1.311 26 H CB 0.122 30.209 29.762 0.541 0.000 1.377 26 H HN 0.398 nan 8.280 nan 0.000 0.504 27 H N -0.538 118.701 119.070 0.281 0.000 2.306 27 H HA -0.087 4.467 4.556 -0.003 0.000 0.307 27 H C 2.273 177.664 175.328 0.104 0.000 1.061 27 H CA 1.745 57.876 56.048 0.138 0.000 1.359 27 H CB 0.055 29.742 29.762 -0.125 0.000 1.407 27 H HN 0.480 nan 8.280 nan 0.000 0.517 28 T N -1.264 113.230 114.554 -0.101 0.000 3.035 28 T HA 0.018 4.366 4.350 -0.003 0.000 0.268 28 T C 1.525 176.138 174.700 -0.145 0.000 1.109 28 T CA 0.485 62.459 62.100 -0.210 0.000 1.119 28 T CB 0.230 69.011 68.868 -0.145 0.000 0.900 28 T HN 0.158 nan 8.240 nan 0.000 0.503 29 K N 0.901 121.246 120.400 -0.090 0.000 2.313 29 K HA 0.527 4.846 4.320 -0.003 0.000 0.215 29 K C 2.735 179.236 176.600 -0.164 0.000 1.109 29 K CA 0.914 57.132 56.287 -0.115 0.000 0.895 29 K CB -1.068 31.371 32.500 -0.100 0.000 1.234 29 K HN 0.311 nan 8.250 nan 0.000 0.463 30 A N 1.574 124.297 122.820 -0.163 0.000 1.851 30 A HA -0.230 4.089 4.320 -0.003 0.000 0.216 30 A C 2.149 179.493 177.584 -0.400 0.000 1.195 30 A CA 2.096 53.923 52.037 -0.349 0.000 0.622 30 A CB -1.219 17.578 19.000 -0.338 0.000 0.831 30 A HN 0.530 nan 8.150 nan 0.000 0.444 31 H N -1.471 117.480 119.070 -0.199 0.000 2.353 31 H HA -0.194 4.360 4.556 -0.003 0.000 0.300 31 H C 2.365 177.653 175.328 -0.067 0.000 1.090 31 H CA 1.584 57.604 56.048 -0.046 0.000 1.327 31 H CB 0.106 30.034 29.762 0.277 0.000 1.383 31 H HN 0.534 nan 8.280 nan 0.000 0.508 32 Q N 0.255 120.025 119.800 -0.051 0.000 2.096 32 Q HA -0.131 4.207 4.340 -0.003 0.000 0.204 32 Q C 2.209 178.141 176.000 -0.112 0.000 0.982 32 Q CA 2.457 58.178 55.803 -0.137 0.000 0.850 32 Q CB -0.427 28.212 28.738 -0.165 0.000 0.901 32 Q HN 0.403 nan 8.270 nan 0.000 0.422 33 T N -0.143 114.297 114.554 -0.190 0.000 2.746 33 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 33 T C 1.170 175.800 174.700 -0.118 0.000 1.039 33 T CA 1.501 63.478 62.100 -0.205 0.000 1.142 33 T CB -0.444 68.228 68.868 -0.327 0.000 0.866 33 T HN 0.329 nan 8.240 nan 0.000 0.444 34 Y N 1.029 121.335 120.300 0.010 0.000 2.181 34 Y HA -0.058 4.491 4.550 -0.002 0.000 0.288 34 Y C 2.580 178.511 175.900 0.053 0.000 1.146 34 Y CA -0.277 57.850 58.100 0.045 0.000 1.164 34 Y CB -1.238 37.261 38.460 0.064 0.000 0.982 34 Y HN 0.019 nan 8.280 nan 0.000 0.515 35 V N 0.536 120.542 119.914 0.153 0.000 2.295 35 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 35 V C 2.013 178.132 176.094 0.042 0.000 1.049 35 V CA 2.049 64.348 62.300 -0.003 0.000 1.024 35 V CB -0.600 31.127 31.823 -0.160 0.000 0.648 35 V HN 0.416 nan 8.190 nan 0.000 0.447 36 N N 0.843 119.549 118.700 0.011 0.000 2.120 36 N HA -0.137 4.602 4.740 -0.003 0.000 0.188 36 N C 1.633 177.162 175.510 0.032 0.000 1.024 36 N CA 1.453 54.506 53.050 0.004 0.000 0.852 36 N CB -0.610 37.863 38.487 -0.024 0.000 1.003 36 N HN 0.464 nan 8.380 nan 0.000 0.424 37 N N 0.798 119.533 118.700 0.059 0.000 2.270 37 N HA 0.000 4.739 4.740 -0.003 0.000 0.181 37 N C 1.539 177.107 175.510 0.096 0.000 1.016 37 N CA 0.865 53.960 53.050 0.075 0.000 0.870 37 N CB -0.242 38.304 38.487 0.099 0.000 0.979 37 N HN 0.235 nan 8.380 nan 0.000 0.431 38 A N 1.241 124.145 122.820 0.140 0.000 1.929 38 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 38 A C 2.031 179.673 177.584 0.097 0.000 1.176 38 A CA 1.069 53.212 52.037 0.177 0.000 0.628 38 A CB -0.289 18.908 19.000 0.329 0.000 0.816 38 A HN 0.172 nan 8.150 nan 0.000 0.444 39 N N 0.610 119.341 118.700 0.052 0.000 2.142 39 N HA -0.064 4.674 4.740 -0.003 0.000 0.186 39 N C 1.887 177.386 175.510 -0.018 0.000 1.023 39 N CA 1.473 54.501 53.050 -0.037 0.000 0.852 39 N CB -0.579 37.882 38.487 -0.042 0.000 0.998 39 N HN 0.438 nan 8.380 nan 0.000 0.424 40 A N 0.897 123.722 122.820 0.008 0.000 1.908 40 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 40 A C 2.297 179.890 177.584 0.015 0.000 1.181 40 A CA 2.063 54.105 52.037 0.009 0.000 0.627 40 A CB -0.815 18.194 19.000 0.016 0.000 0.818 40 A HN 0.321 nan 8.150 nan 0.000 0.445 41 A N -0.811 122.025 122.820 0.027 0.000 1.968 41 A HA 0.150 4.468 4.320 -0.003 0.000 0.217 41 A C 2.009 179.609 177.584 0.028 0.000 1.169 41 A CA 1.157 53.213 52.037 0.032 0.000 0.638 41 A CB -0.414 18.612 19.000 0.044 0.000 0.812 41 A HN 0.452 nan 8.150 nan 0.000 0.446 42 L N -0.694 120.537 121.223 0.013 0.000 2.492 42 L HA -0.050 4.288 4.340 -0.003 0.000 0.223 42 L C 2.281 179.153 176.870 0.003 0.000 1.132 42 L CA 0.835 55.680 54.840 0.009 0.000 0.850 42 L CB -0.194 41.832 42.059 -0.054 0.000 0.966 42 L HN 0.437 nan 8.230 nan 0.000 0.454 43 E N 0.973 121.170 120.200 -0.005 0.000 2.171 43 E HA -0.236 4.113 4.350 -0.003 0.000 0.197 43 E C 2.006 178.611 176.600 0.008 0.000 0.997 43 E CA 1.799 58.196 56.400 -0.006 0.000 0.810 43 E CB 0.006 29.703 29.700 -0.005 0.000 0.738 43 E HN 0.449 nan 8.360 nan 0.000 0.467 44 S N -1.124 114.590 115.700 0.023 0.000 2.575 44 S HA 0.140 4.608 4.470 -0.003 0.000 0.215 44 S C 0.243 174.876 174.600 0.054 0.000 0.966 44 S CA -0.292 57.927 58.200 0.032 0.000 0.911 44 S CB 0.204 63.424 63.200 0.033 0.000 0.780 44 S HN 0.106 nan 8.310 nan 0.000 0.514 45 L N 1.722 122.991 121.223 0.076 0.000 2.581 45 L HA 0.478 4.816 4.340 -0.003 0.000 0.241 45 L C -2.156 174.762 176.870 0.080 0.000 1.265 45 L CA -1.762 53.159 54.840 0.135 0.000 0.954 45 L CB 1.223 43.459 42.059 0.296 0.000 1.269 45 L HN -0.073 nan 8.230 nan 0.000 0.475 46 P HA -0.210 nan 4.420 nan 0.000 0.216 46 P C 1.227 178.486 177.300 -0.069 0.000 1.150 46 P CA 1.138 64.223 63.100 -0.025 0.000 0.843 46 P CB 0.254 31.935 31.700 -0.032 0.000 0.787 47 E N -1.319 118.784 120.200 -0.161 0.000 2.478 47 E HA -0.091 4.257 4.350 -0.003 0.000 0.198 47 E C 0.964 177.301 176.600 -0.439 0.000 1.046 47 E CA 1.071 57.271 56.400 -0.333 0.000 0.870 47 E CB -0.774 28.629 29.700 -0.495 0.000 0.818 47 E HN 0.287 nan 8.360 nan 0.000 0.527 48 F N 0.581 120.534 119.950 0.005 0.000 2.667 48 F HA 0.430 4.955 4.527 -0.003 0.000 0.288 48 F C 2.381 178.183 175.800 0.003 0.000 1.086 48 F CA 0.167 58.177 58.000 0.017 0.000 1.297 48 F CB -0.366 38.649 39.000 0.025 0.000 1.059 48 F HN 0.048 nan 8.300 nan 0.000 0.624 49 A N 0.212 123.110 122.820 0.130 0.000 2.186 49 A HA -0.148 4.171 4.320 -0.003 0.000 0.219 49 A C 1.723 179.290 177.584 -0.027 0.000 1.159 49 A CA 1.667 53.698 52.037 -0.009 0.000 0.680 49 A CB -0.667 18.307 19.000 -0.044 0.000 0.787 49 A HN 0.357 nan 8.150 nan 0.000 0.467 50 N N -0.601 118.118 118.700 0.030 0.000 2.325 50 N HA 0.155 4.893 4.740 -0.003 0.000 0.182 50 N C 0.159 175.724 175.510 0.093 0.000 1.088 50 N CA 0.077 53.150 53.050 0.039 0.000 0.879 50 N CB 0.112 38.609 38.487 0.016 0.000 0.983 50 N HN 0.420 nan 8.380 nan 0.000 0.471 51 L N 2.220 123.527 121.223 0.140 0.000 2.439 51 L HA 0.234 4.572 4.340 -0.003 0.000 0.269 51 L C -1.986 175.025 176.870 0.236 0.000 1.179 51 L CA -1.475 53.469 54.840 0.173 0.000 0.828 51 L CB 0.045 42.229 42.059 0.208 0.000 1.106 51 L HN -0.228 nan 8.230 nan 0.000 0.467 52 P HA -0.043 nan 4.420 nan 0.000 0.269 52 P C 0.688 178.095 177.300 0.178 0.000 1.209 52 P CA -0.173 63.038 63.100 0.185 0.000 0.776 52 P CB 0.900 32.664 31.700 0.108 0.000 0.876 53 V N 2.494 122.464 119.914 0.093 0.000 2.392 53 V HA -0.275 3.844 4.120 -0.003 0.000 0.249 53 V C 1.593 177.659 176.094 -0.047 0.000 1.059 53 V CA 2.155 64.417 62.300 -0.062 0.000 1.051 53 V CB -0.872 30.684 31.823 -0.446 0.000 0.658 53 V HN 0.519 nan 8.190 nan 0.000 0.455 54 E N -0.123 120.044 120.200 -0.054 0.000 2.204 54 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 54 E C 2.107 178.707 176.600 -0.000 0.000 0.990 54 E CA 1.445 57.819 56.400 -0.045 0.000 0.821 54 E CB -0.163 29.523 29.700 -0.023 0.000 0.750 54 E HN 0.788 nan 8.360 nan 0.000 0.477 55 E N -0.188 120.035 120.200 0.038 0.000 2.140 55 E HA -0.070 4.279 4.350 -0.003 0.000 0.191 55 E C 1.846 178.486 176.600 0.067 0.000 0.973 55 E CA 0.121 56.554 56.400 0.056 0.000 0.829 55 E CB 0.063 29.810 29.700 0.078 0.000 0.781 55 E HN 0.178 nan 8.360 nan 0.000 0.466 56 L N 1.924 123.203 121.223 0.094 0.000 2.042 56 L HA -0.151 4.188 4.340 -0.003 0.000 0.210 56 L C 2.216 179.098 176.870 0.019 0.000 1.076 56 L CA 1.652 56.548 54.840 0.094 0.000 0.749 56 L CB -0.458 41.699 42.059 0.164 0.000 0.893 56 L HN 0.357 nan 8.230 nan 0.000 0.432 57 I N -3.129 117.440 120.570 -0.001 0.000 3.334 57 I HA -0.064 4.104 4.170 -0.003 0.000 0.282 57 I C 1.587 177.680 176.117 -0.039 0.000 1.313 57 I CA 1.196 62.475 61.300 -0.036 0.000 1.396 57 I CB -1.105 36.854 38.000 -0.067 0.000 1.054 57 I HN 0.418 nan 8.210 nan 0.000 0.495 58 T N -2.455 112.089 114.554 -0.018 0.000 3.060 58 T HA 0.227 4.576 4.350 -0.003 0.000 0.249 58 T C 1.079 175.776 174.700 -0.004 0.000 1.079 58 T CA -0.130 61.962 62.100 -0.013 0.000 1.013 58 T CB -0.082 68.787 68.868 0.001 0.000 0.975 58 T HN 0.438 nan 8.240 nan 0.000 0.518 59 K N 0.745 121.141 120.400 -0.007 0.000 2.758 59 K HA 0.444 4.763 4.320 -0.003 0.000 0.208 59 K C 0.955 177.508 176.600 -0.079 0.000 1.091 59 K CA -0.190 56.092 56.287 -0.008 0.000 1.059 59 K CB 0.341 32.875 32.500 0.056 0.000 0.801 59 K HN 0.218 nan 8.250 nan 0.000 0.470 60 L N 0.794 121.971 121.223 -0.077 0.000 2.079 60 L HA -0.222 4.117 4.340 -0.003 0.000 0.210 60 L C 1.404 178.220 176.870 -0.091 0.000 1.081 60 L CA 1.267 56.047 54.840 -0.102 0.000 0.752 60 L CB -0.236 41.785 42.059 -0.063 0.000 0.896 60 L HN 0.304 nan 8.230 nan 0.000 0.433 61 D N -0.203 120.168 120.400 -0.049 0.000 2.310 61 D HA -0.160 4.478 4.640 -0.003 0.000 0.212 61 D C 1.893 178.183 176.300 -0.017 0.000 0.965 61 D CA 0.938 54.922 54.000 -0.026 0.000 0.879 61 D CB -0.008 40.788 40.800 -0.007 0.000 0.921 61 D HN 0.536 nan 8.370 nan 0.000 0.510 62 Q N -0.109 119.676 119.800 -0.025 0.000 2.403 62 Q HA 0.153 4.492 4.340 -0.003 0.000 0.203 62 Q C 0.485 176.485 176.000 -0.001 0.000 0.932 62 Q CA 0.027 55.855 55.803 0.042 0.000 0.945 62 Q CB 0.697 29.524 28.738 0.149 0.000 1.045 62 Q HN 0.253 nan 8.270 nan 0.000 0.511 63 L N 1.273 122.400 121.223 -0.159 0.000 2.421 63 L HA 0.346 4.684 4.340 -0.003 0.000 0.263 63 L C -2.090 174.751 176.870 -0.047 0.000 1.122 63 L CA -2.298 52.415 54.840 -0.211 0.000 0.804 63 L CB 0.189 42.062 42.059 -0.311 0.000 1.150 63 L HN -0.179 nan 8.230 nan 0.000 0.457 64 P HA 0.008 nan 4.420 nan 0.000 0.266 64 P C 0.146 177.448 177.300 0.003 0.000 1.195 64 P CA -0.000 63.114 63.100 0.025 0.000 0.768 64 P CB 0.886 32.613 31.700 0.044 0.000 0.838 65 A N 3.721 126.547 122.820 0.010 0.000 1.958 65 A HA -0.241 4.078 4.320 -0.003 0.000 0.221 65 A C 1.624 179.212 177.584 0.007 0.000 1.178 65 A CA 2.193 54.234 52.037 0.006 0.000 0.642 65 A CB -1.116 17.891 19.000 0.011 0.000 0.816 65 A HN 0.713 nan 8.150 nan 0.000 0.453 66 D N -1.936 118.470 120.400 0.011 0.000 2.349 66 D HA -0.044 4.595 4.640 -0.003 0.000 0.224 66 D C 1.056 177.364 176.300 0.013 0.000 1.029 66 D CA 0.573 54.581 54.000 0.014 0.000 0.879 66 D CB 0.006 40.816 40.800 0.018 0.000 0.906 66 D HN 0.309 nan 8.370 nan 0.000 0.528 67 K N 0.518 120.920 120.400 0.003 0.000 2.435 67 K HA 0.069 4.388 4.320 -0.003 0.000 0.199 67 K C 1.877 178.466 176.600 -0.019 0.000 1.153 67 K CA -0.115 56.169 56.287 -0.004 0.000 0.974 67 K CB 0.418 32.910 32.500 -0.013 0.000 0.997 67 K HN 0.082 nan 8.250 nan 0.000 0.547 68 K N 1.323 121.706 120.400 -0.028 0.000 2.034 68 K HA -0.166 4.152 4.320 -0.003 0.000 0.214 68 K C 1.704 178.298 176.600 -0.010 0.000 1.051 68 K CA 2.252 58.519 56.287 -0.035 0.000 0.931 68 K CB -0.018 32.465 32.500 -0.028 0.000 0.715 68 K HN -0.021 nan 8.250 nan 0.000 0.446 69 T N 0.485 115.043 114.554 0.007 0.000 2.708 69 T HA -0.135 4.214 4.350 -0.003 0.000 0.266 69 T C 1.753 176.476 174.700 0.039 0.000 1.037 69 T CA 1.323 63.438 62.100 0.025 0.000 1.146 69 T CB -0.298 68.589 68.868 0.031 0.000 0.865 69 T HN 0.155 nan 8.240 nan 0.000 0.435 70 V N 1.126 121.064 119.914 0.040 0.000 2.392 70 V HA -0.098 4.020 4.120 -0.003 0.000 0.249 70 V C 2.209 178.341 176.094 0.063 0.000 1.059 70 V CA 1.621 63.956 62.300 0.058 0.000 1.051 70 V CB -0.447 31.407 31.823 0.053 0.000 0.658 70 V HN 0.473 nan 8.190 nan 0.000 0.455 71 L N -0.357 120.891 121.223 0.041 0.000 2.179 71 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 71 L C 2.706 179.596 176.870 0.033 0.000 1.096 71 L CA 1.613 56.481 54.840 0.046 0.000 0.779 71 L CB -0.592 41.474 42.059 0.012 0.000 0.922 71 L HN 0.324 nan 8.230 nan 0.000 0.443 72 R N 0.528 121.037 120.500 0.016 0.000 2.083 72 R HA -0.185 4.154 4.340 -0.003 0.000 0.237 72 R C 2.000 178.311 176.300 0.018 0.000 1.137 72 R CA 1.949 58.053 56.100 0.007 0.000 0.951 72 R CB -0.110 30.196 30.300 0.011 0.000 0.851 72 R HN 0.362 nan 8.270 nan 0.000 0.434 73 N N 0.533 119.261 118.700 0.047 0.000 2.135 73 N HA -0.105 4.633 4.740 -0.003 0.000 0.186 73 N C 1.315 176.830 175.510 0.008 0.000 1.027 73 N CA 1.336 54.423 53.050 0.062 0.000 0.849 73 N CB -0.412 38.148 38.487 0.122 0.000 1.002 73 N HN 0.361 nan 8.380 nan 0.000 0.425 74 N N 0.628 119.370 118.700 0.070 0.000 2.336 74 N HA 0.066 4.805 4.740 -0.003 0.000 0.177 74 N C 1.569 177.135 175.510 0.094 0.000 1.018 74 N CA 0.687 53.806 53.050 0.115 0.000 0.878 74 N CB 0.014 38.622 38.487 0.201 0.000 0.997 74 N HN 0.152 nan 8.380 nan 0.000 0.433 75 A N 0.991 123.868 122.820 0.096 0.000 1.968 75 A HA 0.076 4.394 4.320 -0.003 0.000 0.217 75 A C 2.303 179.878 177.584 -0.015 0.000 1.169 75 A CA 1.658 53.752 52.037 0.095 0.000 0.638 75 A CB -0.961 18.108 19.000 0.114 0.000 0.812 75 A HN 0.329 nan 8.150 nan 0.000 0.446 76 G N -0.288 108.478 108.800 -0.058 0.000 2.421 76 G HA2 0.027 3.985 3.960 -0.003 0.000 0.216 76 G HA3 0.027 3.985 3.960 -0.003 0.000 0.216 76 G C 1.539 176.316 174.900 -0.206 0.000 1.171 76 G CA 1.200 46.223 45.100 -0.128 0.000 0.775 76 G HN 0.661 nan 8.290 nan 0.000 0.543 77 G N -0.047 108.574 108.800 -0.298 0.000 2.440 77 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.218 77 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.218 77 G C 1.647 176.456 174.900 -0.151 0.000 1.154 77 G CA 1.476 46.240 45.100 -0.561 0.000 0.767 77 G HN 0.543 nan 8.290 nan 0.000 0.552 78 H N 1.322 120.324 119.070 -0.113 0.000 2.326 78 H HA 0.164 4.718 4.556 -0.003 0.000 0.301 78 H C 2.659 177.960 175.328 -0.046 0.000 1.081 78 H CA 1.754 57.830 56.048 0.046 0.000 1.334 78 H CB -0.535 29.238 29.762 0.019 0.000 1.385 78 H HN 0.259 nan 8.280 nan 0.000 0.504 79 A N 0.791 123.457 122.820 -0.257 0.000 1.877 79 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 79 A C 2.307 179.706 177.584 -0.308 0.000 1.186 79 A CA 1.716 53.556 52.037 -0.328 0.000 0.620 79 A CB -0.486 18.358 19.000 -0.261 0.000 0.822 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 N N -0.350 118.120 118.700 -0.383 0.000 2.084 80 N HA -0.155 4.584 4.740 -0.003 0.000 0.190 80 N C 1.531 176.665 175.510 -0.627 0.000 1.030 80 N CA 1.905 54.556 53.050 -0.665 0.000 0.849 80 N CB -0.724 37.027 38.487 -1.227 0.000 1.012 80 N HN 0.723 nan 8.380 nan 0.000 0.423 81 H N 0.032 118.816 119.070 -0.476 0.000 2.423 81 H HA 0.154 4.708 4.556 -0.003 0.000 0.297 81 H C 2.131 177.127 175.328 -0.553 0.000 1.075 81 H CA 1.204 56.888 56.048 -0.608 0.000 1.342 81 H CB -0.048 29.189 29.762 -0.876 0.000 1.395 81 H HN 0.109 nan 8.280 nan 0.000 0.530 82 S N 0.238 115.878 115.700 -0.100 0.000 2.368 82 S HA -0.132 4.337 4.470 -0.003 0.000 0.225 82 S C 2.143 176.776 174.600 0.054 0.000 1.030 82 S CA 1.076 59.361 58.200 0.142 0.000 0.999 82 S CB -0.294 62.913 63.200 0.013 0.000 0.844 82 S HN 0.372 nan 8.310 nan 0.000 0.459 83 L N 0.135 121.330 121.223 -0.047 0.000 2.056 83 L HA -0.048 4.291 4.340 -0.003 0.000 0.207 83 L C 2.160 179.073 176.870 0.073 0.000 1.078 83 L CA 1.374 56.219 54.840 0.008 0.000 0.749 83 L CB -0.316 41.733 42.059 -0.017 0.000 0.901 83 L HN 0.248 nan 8.230 nan 0.000 0.433 84 F N 0.168 120.000 119.950 -0.197 0.000 2.095 84 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 84 F C 1.903 177.707 175.800 0.006 0.000 1.104 84 F CA 1.769 59.672 58.000 -0.162 0.000 1.232 84 F CB -0.762 38.016 39.000 -0.371 0.000 0.987 84 F HN 0.142 nan 8.300 nan 0.000 0.475 85 W N 0.642 122.050 121.300 0.181 0.000 2.338 85 W HA -0.195 4.464 4.660 -0.002 0.000 0.304 85 W C 2.366 178.930 176.519 0.075 0.000 1.212 85 W CA 0.996 58.395 57.345 0.089 0.000 1.264 85 W CB -0.526 28.979 29.460 0.075 0.000 1.142 85 W HN -0.115 nan 8.180 nan 0.000 0.512 86 K N -0.207 120.351 120.400 0.263 0.000 2.365 86 K HA -0.012 4.306 4.320 -0.003 0.000 0.199 86 K C 2.041 178.710 176.600 0.116 0.000 1.045 86 K CA 1.010 57.400 56.287 0.171 0.000 0.962 86 K CB -0.459 32.116 32.500 0.124 0.000 0.759 86 K HN 0.197 nan 8.250 nan 0.000 0.469 87 G N 0.814 109.654 108.800 0.067 0.000 3.181 87 G HA2 0.126 4.084 3.960 -0.003 0.000 0.219 87 G HA3 0.126 4.084 3.960 -0.003 0.000 0.219 87 G C 0.136 174.980 174.900 -0.093 0.000 1.182 87 G CA -0.135 44.961 45.100 -0.006 0.000 0.791 87 G HN 0.001 nan 8.290 nan 0.000 0.537 88 L N -0.011 121.182 121.223 -0.049 0.000 2.346 88 L HA 0.717 5.055 4.340 -0.003 0.000 0.276 88 L C -0.252 176.516 176.870 -0.170 0.000 1.006 88 L CA -0.891 53.852 54.840 -0.161 0.000 0.817 88 L CB 2.426 44.390 42.059 -0.160 0.000 1.272 88 L HN -0.050 nan 8.230 nan 0.000 0.421 89 K N 2.592 122.826 120.400 -0.276 0.000 2.688 89 K HA 0.260 4.578 4.320 -0.003 0.000 0.270 89 K C -1.704 174.766 176.600 -0.216 0.000 1.013 89 K CA -0.763 55.381 56.287 -0.238 0.000 0.924 89 K CB 1.816 34.257 32.500 -0.098 0.000 1.378 89 K HN 0.495 nan 8.250 nan 0.000 0.402 90 K N 0.548 120.843 120.400 -0.175 0.000 2.098 90 K HA 0.409 4.727 4.320 -0.003 0.000 0.257 90 K C 0.674 177.239 176.600 -0.059 0.000 0.999 90 K CA 0.668 56.888 56.287 -0.111 0.000 0.924 90 K CB 1.100 33.570 32.500 -0.051 0.000 1.028 90 K HN 0.854 nan 8.250 nan 0.000 0.466 91 G N 0.796 109.576 108.800 -0.033 0.000 2.159 91 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.256 91 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.256 91 G C 0.250 175.160 174.900 0.017 0.000 0.977 91 G CA 0.674 45.772 45.100 -0.003 0.000 0.652 91 G HN 0.714 nan 8.290 nan 0.000 0.531 92 T N -1.384 113.190 114.554 0.033 0.000 2.881 92 T HA 0.743 5.091 4.350 -0.003 0.000 0.278 92 T C 0.160 174.954 174.700 0.157 0.000 0.982 92 T CA 0.536 62.693 62.100 0.094 0.000 0.989 92 T CB 2.098 71.037 68.868 0.119 0.000 1.058 92 T HN 1.415 nan 8.240 nan 0.000 0.529 93 T N 0.015 114.650 114.554 0.135 0.000 2.921 93 T HA 0.510 4.858 4.350 -0.003 0.000 0.297 93 T C -0.665 173.952 174.700 -0.137 0.000 1.013 93 T CA -1.020 61.090 62.100 0.016 0.000 0.990 93 T CB 1.245 70.090 68.868 -0.038 0.000 1.023 93 T HN 0.725 nan 8.240 nan 0.000 0.447 94 L N 3.900 124.783 121.223 -0.566 0.000 2.462 94 L HA 0.477 4.815 4.340 -0.003 0.000 0.272 94 L C 0.197 176.808 176.870 -0.430 0.000 1.166 94 L CA 1.036 55.363 54.840 -0.855 0.000 0.880 94 L CB -0.419 40.731 42.059 -1.515 0.000 1.142 94 L HN 1.015 nan 8.230 nan 0.000 0.473 95 Q N 3.756 123.385 119.800 -0.285 0.000 2.869 95 Q HA 0.671 5.010 4.340 -0.003 0.000 0.322 95 Q C 0.089 176.017 176.000 -0.119 0.000 0.832 95 Q CA -0.689 55.006 55.803 -0.179 0.000 0.791 95 Q CB 0.382 29.052 28.738 -0.114 0.000 1.412 95 Q HN 1.034 nan 8.270 nan 0.000 0.483 96 G N 0.968 109.722 108.800 -0.076 0.000 2.575 96 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.267 96 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.267 96 G C -0.041 174.841 174.900 -0.029 0.000 1.264 96 G CA 0.703 45.784 45.100 -0.032 0.000 0.935 96 G HN 0.772 nan 8.290 nan 0.000 0.568 97 D N -0.432 119.990 120.400 0.037 0.000 2.123 97 D HA -0.049 4.589 4.640 -0.003 0.000 0.196 97 D C 2.502 178.793 176.300 -0.014 0.000 0.992 97 D CA 1.484 55.540 54.000 0.094 0.000 0.833 97 D CB -0.187 40.758 40.800 0.241 0.000 0.954 97 D HN 0.408 nan 8.370 nan 0.000 0.455 98 L N 1.117 122.267 121.223 -0.121 0.000 2.012 98 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 98 L C 1.970 178.599 176.870 -0.400 0.000 1.073 98 L CA 1.862 56.421 54.840 -0.469 0.000 0.748 98 L CB -0.513 41.370 42.059 -0.294 0.000 0.891 98 L HN -0.099 nan 8.230 nan 0.000 0.431 99 K N -0.773 119.448 120.400 -0.298 0.000 2.057 99 K HA -0.166 4.153 4.320 -0.003 0.000 0.207 99 K C 1.972 178.444 176.600 -0.213 0.000 1.049 99 K CA 1.358 57.461 56.287 -0.306 0.000 0.931 99 K CB -0.240 32.094 32.500 -0.277 0.000 0.714 99 K HN 0.449 nan 8.250 nan 0.000 0.440 100 A N 1.050 123.782 122.820 -0.147 0.000 1.902 100 A HA -0.092 4.227 4.320 -0.003 0.000 0.217 100 A C 2.329 179.865 177.584 -0.080 0.000 1.181 100 A CA 1.833 53.819 52.037 -0.086 0.000 0.623 100 A CB -0.792 18.186 19.000 -0.037 0.000 0.818 100 A HN 0.490 nan 8.150 nan 0.000 0.443 101 A N -0.192 122.556 122.820 -0.120 0.000 1.933 101 A HA -0.067 4.252 4.320 -0.003 0.000 0.218 101 A C 2.131 179.659 177.584 -0.094 0.000 1.175 101 A CA 1.490 53.466 52.037 -0.102 0.000 0.628 101 A CB -0.552 18.307 19.000 -0.235 0.000 0.814 101 A HN 0.502 nan 8.150 nan 0.000 0.444 102 I N -0.450 120.026 120.570 -0.156 0.000 2.202 102 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 102 I C 2.463 178.634 176.117 0.090 0.000 1.091 102 I CA 1.597 62.873 61.300 -0.041 0.000 1.368 102 I CB -0.447 37.355 38.000 -0.329 0.000 1.058 102 I HN 0.438 nan 8.210 nan 0.000 0.410 103 E N 0.298 120.488 120.200 -0.015 0.000 2.153 103 E HA -0.252 4.097 4.350 -0.003 0.000 0.194 103 E C 2.240 178.855 176.600 0.025 0.000 0.988 103 E CA 0.765 57.173 56.400 0.014 0.000 0.811 103 E CB -0.151 29.528 29.700 -0.034 0.000 0.746 103 E HN 0.370 nan 8.360 nan 0.000 0.466 104 R N 0.970 121.469 120.500 -0.002 0.000 2.066 104 R HA -0.141 4.197 4.340 -0.003 0.000 0.232 104 R C 1.204 177.478 176.300 -0.043 0.000 1.131 104 R CA 1.649 57.740 56.100 -0.014 0.000 0.955 104 R CB 0.112 30.404 30.300 -0.013 0.000 0.851 104 R HN 0.083 nan 8.270 nan 0.000 0.432 105 D N -1.006 119.342 120.400 -0.086 0.000 2.333 105 D HA -0.044 4.594 4.640 -0.003 0.000 0.208 105 D C 0.747 176.756 176.300 -0.485 0.000 0.984 105 D CA 0.835 54.662 54.000 -0.289 0.000 0.873 105 D CB 0.244 40.800 40.800 -0.407 0.000 0.935 105 D HN 0.244 nan 8.370 nan 0.000 0.521 106 F N -0.869 119.105 119.950 0.041 0.000 2.746 106 F HA 0.304 4.830 4.527 -0.002 0.000 0.320 106 F C 1.928 177.759 175.800 0.052 0.000 1.097 106 F CA 0.149 58.197 58.000 0.081 0.000 1.195 106 F CB 1.076 40.171 39.000 0.159 0.000 1.056 106 F HN 0.011 nan 8.300 nan 0.000 0.562 107 G N 0.637 109.522 108.800 0.143 0.000 2.417 107 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.233 107 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.233 107 G C 0.332 175.276 174.900 0.073 0.000 1.103 107 G CA 0.303 45.455 45.100 0.086 0.000 0.647 107 G HN 0.843 nan 8.290 nan 0.000 0.512 108 S N -2.230 113.536 115.700 0.109 0.000 2.615 108 S HA 0.584 5.052 4.470 -0.003 0.000 0.268 108 S C 0.601 175.232 174.600 0.051 0.000 1.146 108 S CA 0.324 58.551 58.200 0.045 0.000 0.818 108 S CB 1.371 64.579 63.200 0.014 0.000 1.111 108 S HN 1.061 nan 8.310 nan 0.000 0.465 109 V N 1.354 121.248 119.914 -0.033 0.000 2.407 109 V HA -0.133 3.985 4.120 -0.003 0.000 0.248 109 V C 2.069 178.125 176.094 -0.063 0.000 1.055 109 V CA 2.295 64.554 62.300 -0.068 0.000 1.049 109 V CB -0.860 30.852 31.823 -0.186 0.000 0.662 109 V HN 0.897 nan 8.190 nan 0.000 0.455 110 D N 0.148 120.499 120.400 -0.082 0.000 2.117 110 D HA -0.130 4.508 4.640 -0.003 0.000 0.198 110 D C 2.024 178.288 176.300 -0.061 0.000 0.982 110 D CA 1.074 55.011 54.000 -0.105 0.000 0.828 110 D CB -0.289 40.464 40.800 -0.078 0.000 0.967 110 D HN 0.420 nan 8.370 nan 0.000 0.464 111 N N 0.713 119.424 118.700 0.019 0.000 2.084 111 N HA -0.152 4.587 4.740 -0.003 0.000 0.190 111 N C 1.792 177.331 175.510 0.048 0.000 1.030 111 N CA 0.445 53.539 53.050 0.074 0.000 0.849 111 N CB -0.665 37.920 38.487 0.163 0.000 1.012 111 N HN 0.209 nan 8.380 nan 0.000 0.423 112 F N 2.454 122.316 119.950 -0.146 0.000 2.069 112 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 112 F C 2.079 177.743 175.800 -0.226 0.000 1.113 112 F CA 1.527 59.229 58.000 -0.497 0.000 1.214 112 F CB -0.328 38.283 39.000 -0.649 0.000 0.978 112 F HN -0.121 nan 8.300 nan 0.000 0.474 113 K N 0.292 120.310 120.400 -0.637 0.000 2.063 113 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 113 K C 2.352 178.872 176.600 -0.133 0.000 1.048 113 K CA 1.345 57.282 56.287 -0.584 0.000 0.928 113 K CB -0.641 31.447 32.500 -0.687 0.000 0.713 113 K HN 0.405 nan 8.250 nan 0.000 0.442 114 A N 1.606 124.362 122.820 -0.107 0.000 1.902 114 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 114 A C 1.959 179.546 177.584 0.005 0.000 1.181 114 A CA 1.446 53.478 52.037 -0.009 0.000 0.623 114 A CB -0.269 18.731 19.000 -0.000 0.000 0.818 114 A HN 0.169 nan 8.150 nan 0.000 0.443 115 E N -1.019 119.170 120.200 -0.019 0.000 2.072 115 E HA -0.149 4.200 4.350 -0.003 0.000 0.191 115 E C 1.750 178.358 176.600 0.013 0.000 0.985 115 E CA 0.977 57.399 56.400 0.036 0.000 0.801 115 E CB -0.481 29.300 29.700 0.136 0.000 0.750 115 E HN 0.682 nan 8.360 nan 0.000 0.452 116 F N 2.146 121.964 119.950 -0.220 0.000 2.113 116 F HA -0.138 4.388 4.527 -0.003 0.000 0.297 116 F C 2.153 177.913 175.800 -0.067 0.000 1.103 116 F CA 1.497 59.406 58.000 -0.151 0.000 1.248 116 F CB 0.064 38.901 39.000 -0.272 0.000 0.999 116 F HN -0.019 nan 8.300 nan 0.000 0.475 117 E N 0.058 120.324 120.200 0.111 0.000 2.110 117 E HA -0.278 4.071 4.350 -0.003 0.000 0.193 117 E C 2.170 178.712 176.600 -0.096 0.000 0.988 117 E CA 1.364 57.773 56.400 0.016 0.000 0.804 117 E CB -0.229 29.553 29.700 0.136 0.000 0.745 117 E HN 0.390 nan 8.360 nan 0.000 0.458 118 K N 0.778 121.142 120.400 -0.060 0.000 2.057 118 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 118 K C 2.131 178.670 176.600 -0.101 0.000 1.049 118 K CA 1.196 57.449 56.287 -0.056 0.000 0.931 118 K CB -0.090 32.403 32.500 -0.012 0.000 0.714 118 K HN 0.073 nan 8.250 nan 0.000 0.440 119 A N 0.977 123.707 122.820 -0.150 0.000 1.898 119 A HA -0.065 4.254 4.320 -0.003 0.000 0.216 119 A C 2.314 179.743 177.584 -0.257 0.000 1.181 119 A CA 1.772 53.705 52.037 -0.174 0.000 0.620 119 A CB -0.758 18.131 19.000 -0.185 0.000 0.819 119 A HN 0.486 nan 8.150 nan 0.000 0.442 120 A N -0.337 122.234 122.820 -0.415 0.000 1.930 120 A HA 0.228 4.546 4.320 -0.003 0.000 0.217 120 A C 2.420 179.844 177.584 -0.267 0.000 1.175 120 A CA 1.898 53.679 52.037 -0.428 0.000 0.627 120 A CB -0.786 17.867 19.000 -0.578 0.000 0.815 120 A HN 0.992 nan 8.150 nan 0.000 0.443 121 A N 0.033 122.732 122.820 -0.201 0.000 1.970 121 A HA 0.047 4.365 4.320 -0.003 0.000 0.216 121 A C 2.308 179.846 177.584 -0.077 0.000 1.170 121 A CA 1.740 53.696 52.037 -0.135 0.000 0.645 121 A CB -0.636 18.304 19.000 -0.100 0.000 0.816 121 A HN 0.918 nan 8.150 nan 0.000 0.447 122 S N -0.821 114.840 115.700 -0.066 0.000 2.562 122 S HA 0.085 4.553 4.470 -0.003 0.000 0.221 122 S C 0.976 175.583 174.600 0.012 0.000 0.975 122 S CA 0.086 58.278 58.200 -0.013 0.000 0.918 122 S CB -0.283 62.908 63.200 -0.014 0.000 0.772 122 S HN 0.367 nan 8.310 nan 0.000 0.531 123 R N 1.828 122.306 120.500 -0.036 0.000 2.345 123 R HA 0.308 4.646 4.340 -0.003 0.000 0.331 123 R C -0.995 175.303 176.300 -0.003 0.000 1.067 123 R CA -1.298 54.787 56.100 -0.025 0.000 0.962 123 R CB -1.416 28.830 30.300 -0.089 0.000 0.987 123 R HN 0.293 nan 8.270 nan 0.000 0.451 124 F N 5.124 125.018 119.950 -0.093 0.000 2.467 124 F HA 0.463 4.988 4.527 -0.002 0.000 0.362 124 F C 1.226 176.946 175.800 -0.133 0.000 1.090 124 F CA 1.508 59.450 58.000 -0.097 0.000 1.202 124 F CB 0.628 39.584 39.000 -0.074 0.000 1.113 124 F HN 0.885 nan 8.300 nan 0.000 0.541 125 G N 3.277 111.658 108.800 -0.697 0.000 2.527 125 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.227 125 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.227 125 G C -0.793 173.797 174.900 -0.515 0.000 1.291 125 G CA -0.456 44.304 45.100 -0.566 0.000 0.904 125 G HN 0.821 nan 8.290 nan 0.000 0.577 126 S N 0.462 115.780 115.700 -0.636 0.000 2.586 126 S HA 0.795 5.264 4.470 -0.003 0.000 0.274 126 S C 0.734 174.954 174.600 -0.633 0.000 1.281 126 S CA 0.853 58.444 58.200 -1.015 0.000 1.035 126 S CB 1.170 63.198 63.200 -1.953 0.000 0.962 126 S HN 2.234 nan 8.310 nan 0.000 0.512 127 G N 0.664 109.178 108.800 -0.478 0.000 2.323 127 G HA2 0.449 4.408 3.960 -0.003 0.000 0.291 127 G HA3 0.449 4.408 3.960 -0.003 0.000 0.291 127 G C -2.600 172.248 174.900 -0.086 0.000 1.278 127 G CA -0.885 44.213 45.100 -0.003 0.000 0.860 127 G HN 0.550 nan 8.290 nan 0.000 0.504 128 W N -0.364 120.869 121.300 -0.113 0.000 3.033 128 W HA 0.771 5.429 4.660 -0.003 0.000 0.336 128 W C 0.034 176.239 176.519 -0.523 0.000 1.173 128 W CA -0.237 56.848 57.345 -0.433 0.000 1.185 128 W CB 2.491 31.539 29.460 -0.688 0.000 1.425 128 W HN 0.952 nan 8.180 nan 0.000 0.536 129 A N 1.620 124.143 122.820 -0.495 0.000 2.342 129 A HA 0.902 5.221 4.320 -0.003 0.000 0.323 129 A C -1.925 175.446 177.584 -0.354 0.000 1.125 129 A CA -0.532 51.231 52.037 -0.457 0.000 0.785 129 A CB 0.519 19.042 19.000 -0.795 0.000 1.221 129 A HN 0.623 nan 8.150 nan 0.000 0.463 130 W N 0.893 122.310 121.300 0.194 0.000 2.962 130 W HA 0.608 5.267 4.660 -0.002 0.000 0.341 130 W C -0.800 176.004 176.519 0.475 0.000 1.155 130 W CA -0.701 56.855 57.345 0.353 0.000 1.165 130 W CB 1.843 31.414 29.460 0.186 0.000 1.435 130 W HN 0.522 nan 8.180 nan 0.000 0.546 131 L N 4.134 125.790 121.223 0.721 0.000 2.294 131 L HA 0.757 5.095 4.340 -0.003 0.000 0.283 131 L C -0.574 176.543 176.870 0.412 0.000 1.015 131 L CA -0.858 54.329 54.840 0.579 0.000 0.831 131 L CB 0.419 42.770 42.059 0.485 0.000 1.217 131 L HN 0.337 nan 8.230 nan 0.000 0.420 132 V N 2.841 122.969 119.914 0.357 0.000 3.019 132 V HA 0.681 4.800 4.120 -0.003 0.000 0.317 132 V C -0.902 175.346 176.094 0.258 0.000 1.094 132 V CA -0.998 61.445 62.300 0.239 0.000 1.000 132 V CB 1.914 33.828 31.823 0.152 0.000 1.060 132 V HN 0.731 nan 8.190 nan 0.000 0.443 133 L N 2.748 124.130 121.223 0.264 0.000 2.280 133 L HA 0.867 5.205 4.340 -0.003 0.000 0.287 133 L C -0.463 176.529 176.870 0.204 0.000 1.023 133 L CA -0.180 54.828 54.840 0.281 0.000 0.819 133 L CB 0.919 43.205 42.059 0.378 0.000 1.212 133 L HN 0.965 nan 8.230 nan 0.000 0.420 134 K N 3.701 124.193 120.400 0.152 0.000 2.535 134 K HA 0.674 4.993 4.320 -0.003 0.000 0.250 134 K C 0.126 176.769 176.600 0.073 0.000 0.948 134 K CA 0.093 56.440 56.287 0.101 0.000 0.796 134 K CB 1.662 34.216 32.500 0.089 0.000 1.216 134 K HN 0.764 nan 8.250 nan 0.000 0.432 135 G N 4.064 112.894 108.800 0.050 0.000 2.338 135 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.296 135 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.296 135 G C -0.167 174.754 174.900 0.036 0.000 1.040 135 G CA 0.611 45.730 45.100 0.033 0.000 1.004 135 G HN 0.907 nan 8.290 nan 0.000 0.509 136 D N -2.061 118.366 120.400 0.045 0.000 3.059 136 D HA -0.166 4.473 4.640 -0.003 0.000 0.213 136 D C 0.765 177.115 176.300 0.083 0.000 1.144 136 D CA 2.136 56.168 54.000 0.053 0.000 0.975 136 D CB -0.681 40.136 40.800 0.027 0.000 1.125 136 D HN 0.820 nan 8.370 nan 0.000 0.412 137 K N -0.192 120.257 120.400 0.083 0.000 2.318 137 K HA 0.639 4.958 4.320 -0.003 0.000 0.249 137 K C 0.108 176.772 176.600 0.107 0.000 0.942 137 K CA -0.784 55.544 56.287 0.067 0.000 0.808 137 K CB 2.192 34.700 32.500 0.013 0.000 1.189 137 K HN -0.107 nan 8.250 nan 0.000 0.428 138 L N 1.840 123.116 121.223 0.089 0.000 2.334 138 L HA 0.639 4.978 4.340 -0.003 0.000 0.277 138 L C -0.216 176.755 176.870 0.168 0.000 1.075 138 L CA -0.419 54.529 54.840 0.181 0.000 0.804 138 L CB 1.461 43.660 42.059 0.234 0.000 1.174 138 L HN 0.763 nan 8.230 nan 0.000 0.438 139 A N 2.795 125.814 122.820 0.333 0.000 2.587 139 A HA 0.749 5.068 4.320 -0.003 0.000 0.293 139 A C -1.326 176.570 177.584 0.521 0.000 1.087 139 A CA -0.480 51.789 52.037 0.385 0.000 0.692 139 A CB 1.891 21.020 19.000 0.215 0.000 1.291 139 A HN 0.318 nan 8.150 nan 0.000 0.407 140 V N 1.716 121.957 119.914 0.544 0.000 2.398 140 V HA 0.629 4.747 4.120 -0.003 0.000 0.286 140 V C 0.010 176.295 176.094 0.319 0.000 1.026 140 V CA -0.086 62.501 62.300 0.480 0.000 0.868 140 V CB 1.009 33.103 31.823 0.452 0.000 0.982 140 V HN 1.301 nan 8.190 nan 0.000 0.443 141 V N 2.246 122.350 119.914 0.316 0.000 3.181 141 V HA 1.019 5.137 4.120 -0.003 0.000 0.308 141 V C -0.440 175.832 176.094 0.297 0.000 1.214 141 V CA -0.631 61.821 62.300 0.252 0.000 1.053 141 V CB 2.211 34.168 31.823 0.225 0.000 1.069 141 V HN 0.894 nan 8.190 nan 0.000 0.441 142 S N 0.379 116.227 115.700 0.246 0.000 2.569 142 S HA 0.949 5.417 4.470 -0.003 0.000 0.280 142 S C -0.423 174.351 174.600 0.290 0.000 1.111 142 S CA 0.009 58.360 58.200 0.252 0.000 0.887 142 S CB 1.965 65.202 63.200 0.061 0.000 1.095 142 S HN 2.047 nan 8.310 nan 0.000 0.476 143 T N -1.056 113.721 114.554 0.370 0.000 2.901 143 T HA 0.872 5.220 4.350 -0.003 0.000 0.293 143 T C -0.121 174.732 174.700 0.256 0.000 1.084 143 T CA -0.745 61.541 62.100 0.310 0.000 1.008 143 T CB 1.213 70.312 68.868 0.385 0.000 1.170 143 T HN 1.353 nan 8.240 nan 0.000 0.509 144 A N 1.648 124.581 122.820 0.187 0.000 2.293 144 A HA 0.731 5.050 4.320 -0.003 0.000 0.302 144 A C 0.901 178.616 177.584 0.218 0.000 1.119 144 A CA -0.565 51.553 52.037 0.134 0.000 0.823 144 A CB -0.372 18.670 19.000 0.071 0.000 1.097 144 A HN 1.029 nan 8.150 nan 0.000 0.491 145 N N -0.060 118.740 118.700 0.166 0.000 1.276 145 N HA -0.212 4.527 4.740 -0.003 0.000 0.137 145 N C 0.188 176.174 175.510 0.795 0.000 0.642 145 N CA 1.911 55.202 53.050 0.401 0.000 0.986 145 N CB -0.616 38.039 38.487 0.279 0.000 1.277 145 N HN 0.749 nan 8.380 nan 0.000 0.495 146 Q N 1.927 122.028 119.800 0.501 0.000 2.175 146 Q HA 0.264 4.602 4.340 -0.003 0.000 0.225 146 Q C -0.882 175.177 176.000 0.098 0.000 0.837 146 Q CA 0.023 55.992 55.803 0.277 0.000 1.032 146 Q CB 0.014 28.765 28.738 0.021 0.000 1.137 146 Q HN 0.411 nan 8.270 nan 0.000 0.483 147 D N 0.944 121.439 120.400 0.158 0.000 2.362 147 D HA 0.151 4.790 4.640 -0.003 0.000 0.242 147 D C -0.096 176.207 176.300 0.006 0.000 1.132 147 D CA 0.338 54.375 54.000 0.062 0.000 0.907 147 D CB 1.203 42.054 40.800 0.085 0.000 1.195 147 D HN -0.079 nan 8.370 nan 0.000 0.429 148 S N 0.380 115.995 115.700 -0.142 0.000 2.548 148 S HA 0.467 4.935 4.470 -0.003 0.000 0.286 148 S C -2.194 172.160 174.600 -0.409 0.000 1.098 148 S CA -1.653 56.310 58.200 -0.395 0.000 0.930 148 S CB 1.821 64.759 63.200 -0.438 0.000 1.070 148 S HN -0.043 nan 8.310 nan 0.000 0.480 149 P HA -0.002 nan 4.420 nan 0.000 0.219 149 P C 1.188 178.330 177.300 -0.263 0.000 1.146 149 P CA 0.896 63.751 63.100 -0.408 0.000 0.808 149 P CB 0.038 31.427 31.700 -0.520 0.000 0.779 150 L N -2.114 118.929 121.223 -0.299 0.000 2.362 150 L HA -0.081 4.258 4.340 -0.003 0.000 0.219 150 L C 2.143 178.945 176.870 -0.114 0.000 1.134 150 L CA 1.103 55.843 54.840 -0.166 0.000 0.807 150 L CB -0.673 41.286 42.059 -0.167 0.000 0.927 150 L HN 0.064 nan 8.230 nan 0.000 0.447 151 M N -0.818 118.705 119.600 -0.129 0.000 2.492 151 M HA 0.145 4.623 4.480 -0.003 0.000 0.262 151 M C 0.935 177.201 176.300 -0.056 0.000 1.090 151 M CA 0.588 55.839 55.300 -0.082 0.000 1.110 151 M CB -0.022 32.531 32.600 -0.079 0.000 1.407 151 M HN 0.305 nan 8.290 nan 0.000 0.470 152 G N 0.613 109.377 108.800 -0.061 0.000 2.629 152 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.686 152 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.686 152 G C -0.113 174.771 174.900 -0.028 0.000 1.232 152 G CA -0.258 44.821 45.100 -0.036 0.000 0.803 152 G HN 0.374 nan 8.290 nan 0.000 0.638 153 E N 0.125 120.317 120.200 -0.014 0.000 2.072 153 E HA -0.010 4.338 4.350 -0.003 0.000 0.191 153 E C 2.844 179.445 176.600 0.001 0.000 0.985 153 E CA 1.841 58.238 56.400 -0.004 0.000 0.801 153 E CB -0.207 29.496 29.700 0.004 0.000 0.750 153 E HN 1.043 nan 8.360 nan 0.000 0.452 154 A N 0.703 123.522 122.820 -0.001 0.000 1.940 154 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 154 A C 2.052 179.638 177.584 0.002 0.000 1.176 154 A CA 1.351 53.389 52.037 0.002 0.000 0.631 154 A CB -0.409 18.592 19.000 0.001 0.000 0.814 154 A HN 0.313 nan 8.150 nan 0.000 0.446 155 I N -0.756 119.812 120.570 -0.003 0.000 2.512 155 I HA -0.096 4.072 4.170 -0.003 0.000 0.247 155 I C 2.624 178.744 176.117 0.005 0.000 1.094 155 I CA 1.343 62.642 61.300 -0.002 0.000 1.427 155 I CB -0.140 37.853 38.000 -0.011 0.000 1.149 155 I HN 0.454 nan 8.210 nan 0.000 0.438 156 S N 0.102 115.800 115.700 -0.003 0.000 2.524 156 S HA 0.187 4.655 4.470 -0.003 0.000 0.216 156 S C 1.663 176.278 174.600 0.024 0.000 0.987 156 S CA 0.499 58.705 58.200 0.009 0.000 0.909 156 S CB 0.579 63.767 63.200 -0.021 0.000 0.781 156 S HN 0.603 nan 8.310 nan 0.000 0.521 157 G N 0.506 109.316 108.800 0.017 0.000 2.159 157 G HA2 0.052 4.010 3.960 -0.003 0.000 0.256 157 G HA3 0.052 4.010 3.960 -0.003 0.000 0.256 157 G C 0.145 175.062 174.900 0.029 0.000 0.977 157 G CA -0.001 45.115 45.100 0.026 0.000 0.652 157 G HN 1.504 nan 8.290 nan 0.000 0.531 158 A N -1.245 121.582 122.820 0.012 0.000 2.594 158 A HA 1.071 5.389 4.320 -0.003 0.000 0.291 158 A C -0.073 177.494 177.584 -0.029 0.000 1.105 158 A CA 0.598 52.639 52.037 0.007 0.000 0.694 158 A CB 1.456 20.466 19.000 0.017 0.000 1.291 158 A HN 2.042 nan 8.150 nan 0.000 0.410 159 S N -0.989 114.698 115.700 -0.023 0.000 2.625 159 S HA 0.966 5.434 4.470 -0.003 0.000 0.271 159 S C -0.134 174.457 174.600 -0.014 0.000 1.161 159 S CA 0.034 58.214 58.200 -0.032 0.000 0.820 159 S CB 1.004 64.201 63.200 -0.006 0.000 1.137 159 S HN 2.882 nan 8.310 nan 0.000 0.470 160 G N -0.066 108.733 108.800 -0.001 0.000 2.440 160 G HA2 0.288 4.246 3.960 -0.003 0.000 0.684 160 G HA3 0.288 4.246 3.960 -0.003 0.000 0.684 160 G C -1.401 173.544 174.900 0.075 0.000 1.309 160 G CA -0.714 44.420 45.100 0.057 0.000 0.931 160 G HN 1.493 nan 8.290 nan 0.000 0.612 161 F N 2.510 122.450 119.950 -0.018 0.000 2.404 161 F HA 0.636 5.161 4.527 -0.002 0.000 0.358 161 F C -1.889 173.919 175.800 0.014 0.000 1.120 161 F CA -2.652 55.335 58.000 -0.022 0.000 1.144 161 F CB 1.498 40.505 39.000 0.011 0.000 1.133 161 F HN 0.237 nan 8.300 nan 0.000 0.495 162 P HA 0.050 nan 4.420 nan 0.000 0.271 162 P C 0.485 177.527 177.300 -0.430 0.000 1.233 162 P CA 0.117 62.991 63.100 -0.376 0.000 0.764 162 P CB 0.625 32.077 31.700 -0.412 0.000 0.825 163 I N 2.963 123.503 120.570 -0.049 0.000 2.628 163 I HA 0.140 4.309 4.170 -0.003 0.000 0.255 163 I C 1.027 177.201 176.117 0.095 0.000 1.119 163 I CA 1.321 62.647 61.300 0.044 0.000 1.448 163 I CB -0.657 37.453 38.000 0.183 0.000 1.133 163 I HN 0.383 nan 8.210 nan 0.000 0.438 164 M N -1.278 118.440 119.600 0.198 0.000 2.643 164 M HA 0.718 5.196 4.480 -0.003 0.000 0.276 164 M C -0.794 175.726 176.300 0.366 0.000 1.200 164 M CA -0.420 55.011 55.300 0.217 0.000 0.863 164 M CB 1.834 34.491 32.600 0.095 0.000 1.711 164 M HN -0.112 nan 8.290 nan 0.000 0.492 165 G N 0.742 109.727 108.800 0.308 0.000 2.690 165 G HA2 0.757 4.716 3.960 -0.003 0.000 0.291 165 G HA3 0.757 4.716 3.960 -0.003 0.000 0.291 165 G C -2.702 172.258 174.900 0.100 0.000 1.403 165 G CA -0.901 44.271 45.100 0.120 0.000 0.864 165 G HN 1.023 nan 8.290 nan 0.000 0.480 166 L N 0.742 121.871 121.223 -0.157 0.000 2.356 166 L HA 0.610 4.949 4.340 -0.003 0.000 0.277 166 L C -0.989 175.396 176.870 -0.809 0.000 0.996 166 L CA -0.858 53.687 54.840 -0.490 0.000 0.822 166 L CB 1.996 43.621 42.059 -0.723 0.000 1.256 166 L HN 0.466 nan 8.230 nan 0.000 0.413 167 D N 3.309 122.894 120.400 -1.358 0.000 2.339 167 D HA 0.186 4.824 4.640 -0.003 0.000 0.256 167 D C 0.572 176.345 176.300 -0.879 0.000 1.214 167 D CA 0.045 52.851 54.000 -1.990 0.000 0.877 167 D CB 1.258 40.737 40.800 -2.202 0.000 1.111 167 D HN 0.411 nan 8.370 nan 0.000 0.478 168 V N 1.607 121.093 119.914 -0.714 0.000 3.121 168 V HA 0.378 4.496 4.120 -0.003 0.000 0.344 168 V C 0.242 176.218 176.094 -0.196 0.000 1.390 168 V CA -1.002 61.131 62.300 -0.277 0.000 1.177 168 V CB -1.126 30.539 31.823 -0.263 0.000 1.163 168 V HN 0.261 nan 8.190 nan 0.000 0.484 169 W N 1.555 122.456 121.300 -0.665 0.000 2.158 169 W HA 0.350 5.008 4.660 -0.003 0.000 0.339 169 W C 1.584 177.619 176.519 -0.807 0.000 1.294 169 W CA -0.003 56.916 57.345 -0.709 0.000 1.231 169 W CB 0.490 29.331 29.460 -1.031 0.000 1.143 169 W HN 0.242 nan 8.180 nan 0.000 0.571 170 E N 0.416 120.268 120.200 -0.579 0.000 2.153 170 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 170 E C 1.939 178.091 176.600 -0.745 0.000 0.988 170 E CA 1.560 57.417 56.400 -0.905 0.000 0.811 170 E CB -0.282 29.029 29.700 -0.650 0.000 0.746 170 E HN 0.650 nan 8.360 nan 0.000 0.466 171 H N -0.624 118.234 119.070 -0.353 0.000 2.518 171 H HA 0.098 4.653 4.556 -0.003 0.000 0.289 171 H C 1.721 176.782 175.328 -0.446 0.000 1.051 171 H CA 0.771 56.632 56.048 -0.311 0.000 1.280 171 H CB 0.017 29.665 29.762 -0.190 0.000 1.380 171 H HN 0.116 nan 8.280 nan 0.000 0.566 172 A N 0.819 123.357 122.820 -0.471 0.000 2.169 172 A HA -0.012 4.306 4.320 -0.003 0.000 0.212 172 A C 1.257 178.561 177.584 -0.468 0.000 1.153 172 A CA 0.656 52.436 52.037 -0.428 0.000 0.756 172 A CB -0.449 18.305 19.000 -0.409 0.000 0.813 172 A HN 0.753 nan 8.150 nan 0.000 0.471 173 Y N -7.292 112.690 120.300 -0.529 0.000 2.795 173 Y HA 0.372 4.921 4.550 -0.003 0.000 0.274 173 Y C 1.224 177.084 175.900 -0.066 0.000 1.035 173 Y CA -0.847 56.969 58.100 -0.474 0.000 1.252 173 Y CB -0.414 37.298 38.460 -1.246 0.000 1.399 173 Y HN -0.006 nan 8.280 nan 0.000 0.579 174 Y N 1.680 121.731 120.300 -0.416 0.000 2.181 174 Y HA -0.123 4.425 4.550 -0.004 0.000 0.288 174 Y C 2.056 177.924 175.900 -0.052 0.000 1.146 174 Y CA 2.099 60.073 58.100 -0.210 0.000 1.164 174 Y CB -0.180 38.103 38.460 -0.295 0.000 0.982 174 Y HN 0.229 nan 8.280 nan 0.000 0.515 175 L N -0.142 121.098 121.223 0.028 0.000 2.042 175 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 175 L C 2.478 179.301 176.870 -0.078 0.000 1.076 175 L CA 2.160 56.994 54.840 -0.010 0.000 0.749 175 L CB -0.458 41.607 42.059 0.011 0.000 0.893 175 L HN 0.143 nan 8.230 nan 0.000 0.432 176 K N -0.461 119.893 120.400 -0.077 0.000 2.214 176 K HA -0.005 4.314 4.320 -0.003 0.000 0.201 176 K C 1.655 178.020 176.600 -0.392 0.000 1.049 176 K CA 0.654 56.779 56.287 -0.270 0.000 0.978 176 K CB 0.166 32.419 32.500 -0.413 0.000 0.842 176 K HN 0.101 nan 8.250 nan 0.000 0.474 177 F N 1.541 121.468 119.950 -0.039 0.000 2.695 177 F HA 0.215 4.741 4.527 -0.002 0.000 0.303 177 F C 0.649 176.365 175.800 -0.140 0.000 1.091 177 F CA -0.502 57.480 58.000 -0.030 0.000 1.300 177 F CB 0.225 39.256 39.000 0.052 0.000 1.071 177 F HN 0.008 nan 8.300 nan 0.000 0.578 178 Q N 0.819 120.475 119.800 -0.240 0.000 1.802 178 Q HA -0.355 3.983 4.340 -0.003 0.000 0.387 178 Q C 1.516 177.224 176.000 -0.487 0.000 0.822 178 Q CA 1.996 57.285 55.803 -0.858 0.000 0.840 178 Q CB -1.324 27.115 28.738 -0.498 0.000 3.553 178 Q HN 0.444 nan 8.270 nan 0.000 0.735 179 N N 0.883 119.480 118.700 -0.172 0.000 2.467 179 N HA -0.075 4.663 4.740 -0.003 0.000 0.184 179 N C -0.228 175.356 175.510 0.125 0.000 1.106 179 N CA 0.656 53.797 53.050 0.151 0.000 0.892 179 N CB 0.008 38.568 38.487 0.122 0.000 0.969 179 N HN 0.346 nan 8.380 nan 0.000 0.454 180 R N 1.618 122.167 120.500 0.080 0.000 3.710 180 R HA 0.154 4.492 4.340 -0.003 0.000 0.201 180 R C 1.256 177.496 176.300 -0.099 0.000 1.641 180 R CA -0.216 55.907 56.100 0.038 0.000 1.390 180 R CB 0.160 30.517 30.300 0.096 0.000 1.341 180 R HN 0.249 nan 8.270 nan 0.000 0.728 181 R N 1.887 122.232 120.500 -0.259 0.000 2.105 181 R HA -0.101 4.238 4.340 -0.003 0.000 0.239 181 R C -0.863 175.223 176.300 -0.357 0.000 1.135 181 R CA 1.293 57.023 56.100 -0.616 0.000 0.967 181 R CB -0.506 29.461 30.300 -0.555 0.000 0.861 181 R HN 0.254 nan 8.270 nan 0.000 0.442 182 P HA -0.123 nan 4.420 nan 0.000 0.215 182 P C 0.316 177.551 177.300 -0.109 0.000 1.153 182 P CA 1.406 64.430 63.100 -0.127 0.000 0.853 182 P CB -0.034 31.633 31.700 -0.056 0.000 0.788 183 D N -2.032 118.332 120.400 -0.059 0.000 2.144 183 D HA -0.188 4.450 4.640 -0.003 0.000 0.199 183 D C 1.826 178.030 176.300 -0.161 0.000 0.984 183 D CA 1.065 55.087 54.000 0.037 0.000 0.834 183 D CB -1.036 39.921 40.800 0.261 0.000 0.955 183 D HN 0.213 nan 8.370 nan 0.000 0.465 184 Y N 1.508 121.351 120.300 -0.762 0.000 2.145 184 Y HA -0.143 4.405 4.550 -0.002 0.000 0.286 184 Y C 2.068 177.663 175.900 -0.507 0.000 1.145 184 Y CA 1.186 58.545 58.100 -1.235 0.000 1.148 184 Y CB -0.533 37.112 38.460 -1.358 0.000 0.981 184 Y HN -0.087 nan 8.280 nan 0.000 0.507 185 I N 0.352 120.570 120.570 -0.586 0.000 2.264 185 I HA -0.332 3.836 4.170 -0.003 0.000 0.248 185 I C 2.330 178.217 176.117 -0.383 0.000 1.111 185 I CA 1.685 62.657 61.300 -0.547 0.000 1.382 185 I CB -0.431 37.357 38.000 -0.353 0.000 1.060 185 I HN 0.210 nan 8.210 nan 0.000 0.418 186 K N 0.414 120.712 120.400 -0.169 0.000 2.057 186 K HA -0.153 4.166 4.320 -0.003 0.000 0.206 186 K C 2.038 178.655 176.600 0.029 0.000 1.050 186 K CA 1.034 57.337 56.287 0.026 0.000 0.935 186 K CB -0.092 32.474 32.500 0.109 0.000 0.715 186 K HN 0.219 nan 8.250 nan 0.000 0.439 187 E N 0.427 120.649 120.200 0.037 0.000 2.204 187 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 187 E C 1.736 178.313 176.600 -0.038 0.000 0.990 187 E CA 0.711 57.190 56.400 0.132 0.000 0.821 187 E CB -0.195 29.761 29.700 0.427 0.000 0.750 187 E HN 0.239 nan 8.360 nan 0.000 0.477 188 F N 0.231 119.983 119.950 -0.330 0.000 2.161 188 F HA -0.207 4.318 4.527 -0.003 0.000 0.300 188 F C 1.740 177.258 175.800 -0.470 0.000 1.089 188 F CA 1.292 58.995 58.000 -0.495 0.000 1.282 188 F CB -0.672 37.928 39.000 -0.666 0.000 1.010 188 F HN 0.030 nan 8.300 nan 0.000 0.485 189 W N 0.596 121.685 121.300 -0.352 0.000 2.387 189 W HA -0.203 4.456 4.660 -0.002 0.000 0.272 189 W C 2.046 178.320 176.519 -0.410 0.000 1.224 189 W CA 0.596 57.696 57.345 -0.408 0.000 1.210 189 W CB -0.469 28.895 29.460 -0.160 0.000 1.125 189 W HN -0.024 nan 8.180 nan 0.000 0.572 190 N N 0.027 118.568 118.700 -0.264 0.000 2.457 190 N HA -0.077 4.661 4.740 -0.003 0.000 0.180 190 N C 1.430 176.633 175.510 -0.512 0.000 1.050 190 N CA 1.612 54.389 53.050 -0.456 0.000 0.906 190 N CB 0.003 37.901 38.487 -0.983 0.000 0.968 190 N HN 0.218 nan 8.380 nan 0.000 0.445 191 V N -2.632 116.927 119.914 -0.592 0.000 3.477 191 V HA 0.292 4.410 4.120 -0.003 0.000 0.297 191 V C 0.703 176.430 176.094 -0.612 0.000 1.433 191 V CA -0.457 61.505 62.300 -0.564 0.000 1.052 191 V CB 0.021 31.438 31.823 -0.676 0.000 0.895 191 V HN -0.146 nan 8.190 nan 0.000 0.438 192 V N 3.099 122.501 119.914 -0.854 0.000 2.529 192 V HA 0.310 4.429 4.120 -0.003 0.000 0.292 192 V C 0.456 176.066 176.094 -0.806 0.000 1.028 192 V CA 0.196 61.889 62.300 -1.011 0.000 1.074 192 V CB 0.853 31.762 31.823 -1.525 0.000 0.958 192 V HN 0.647 nan 8.190 nan 0.000 0.481 193 N N 6.542 124.919 118.700 -0.538 0.000 2.508 193 N HA 0.113 4.852 4.740 -0.003 0.000 0.253 193 N C 0.504 175.844 175.510 -0.283 0.000 1.145 193 N CA 0.093 52.956 53.050 -0.312 0.000 0.973 193 N CB 0.070 38.475 38.487 -0.137 0.000 1.305 193 N HN 0.846 nan 8.380 nan 0.000 0.506 194 W N 1.617 122.877 121.300 -0.066 0.000 2.425 194 W HA -0.075 4.584 4.660 -0.002 0.000 0.277 194 W C 1.534 178.041 176.519 -0.018 0.000 1.231 194 W CA -0.091 57.223 57.345 -0.052 0.000 1.248 194 W CB 0.334 29.750 29.460 -0.073 0.000 1.117 194 W HN 0.425 nan 8.180 nan 0.000 0.568 195 D N 0.221 120.728 120.400 0.178 0.000 2.097 195 D HA -0.200 4.438 4.640 -0.003 0.000 0.195 195 D C 1.802 178.172 176.300 0.116 0.000 0.989 195 D CA 1.607 55.685 54.000 0.130 0.000 0.827 195 D CB -0.550 40.303 40.800 0.089 0.000 0.966 195 D HN 0.168 nan 8.370 nan 0.000 0.456 196 E N 1.177 121.427 120.200 0.084 0.000 2.072 196 E HA -0.078 4.271 4.350 -0.003 0.000 0.191 196 E C 1.904 178.570 176.600 0.110 0.000 0.985 196 E CA 1.320 57.770 56.400 0.083 0.000 0.801 196 E CB -0.315 29.417 29.700 0.053 0.000 0.750 196 E HN 0.152 nan 8.360 nan 0.000 0.452 197 A N 0.789 123.673 122.820 0.107 0.000 1.902 197 A HA -0.066 4.253 4.320 -0.003 0.000 0.217 197 A C 2.447 180.167 177.584 0.227 0.000 1.181 197 A CA 2.159 54.288 52.037 0.153 0.000 0.623 197 A CB -1.042 18.057 19.000 0.165 0.000 0.818 197 A HN 0.382 nan 8.150 nan 0.000 0.443 198 A N -0.170 122.786 122.820 0.226 0.000 1.902 198 A HA 0.174 4.492 4.320 -0.003 0.000 0.217 198 A C 2.515 180.249 177.584 0.250 0.000 1.181 198 A CA 2.068 54.248 52.037 0.239 0.000 0.623 198 A CB -1.040 18.066 19.000 0.178 0.000 0.818 198 A HN 1.067 nan 8.150 nan 0.000 0.443 199 A N -0.073 122.859 122.820 0.187 0.000 1.908 199 A HA -0.195 4.124 4.320 -0.003 0.000 0.218 199 A C 2.252 179.951 177.584 0.192 0.000 1.181 199 A CA 1.649 53.781 52.037 0.158 0.000 0.627 199 A CB -0.478 18.595 19.000 0.123 0.000 0.818 199 A HN 0.560 nan 8.150 nan 0.000 0.445 200 R N -2.147 118.492 120.500 0.232 0.000 2.092 200 R HA -0.071 4.267 4.340 -0.003 0.000 0.231 200 R C 1.976 178.524 176.300 0.414 0.000 1.119 200 R CA 1.399 57.689 56.100 0.318 0.000 0.970 200 R CB -0.449 29.996 30.300 0.242 0.000 0.864 200 R HN 0.581 nan 8.270 nan 0.000 0.440 201 F N 1.520 121.594 119.950 0.207 0.000 2.171 201 F HA -0.110 4.416 4.527 -0.003 0.000 0.300 201 F C 2.192 178.068 175.800 0.127 0.000 1.090 201 F CA 1.187 59.296 58.000 0.182 0.000 1.293 201 F CB -0.344 38.734 39.000 0.130 0.000 1.013 201 F HN -0.038 nan 8.300 nan 0.000 0.486 202 A N 0.181 123.039 122.820 0.063 0.000 1.930 202 A HA 0.038 4.356 4.320 -0.003 0.000 0.217 202 A C 2.405 179.933 177.584 -0.093 0.000 1.175 202 A CA 1.569 53.562 52.037 -0.073 0.000 0.627 202 A CB -1.456 17.567 19.000 0.039 0.000 0.815 202 A HN 0.460 nan 8.150 nan 0.000 0.443 203 A N -1.178 121.637 122.820 -0.008 0.000 1.897 203 A HA 0.004 4.322 4.320 -0.003 0.000 0.215 203 A C 1.482 178.964 177.584 -0.170 0.000 1.181 203 A CA 1.733 53.743 52.037 -0.045 0.000 0.620 203 A CB -0.350 18.673 19.000 0.038 0.000 0.821 203 A HN 0.523 nan 8.150 nan 0.000 0.443 204 K N -2.792 117.495 120.400 -0.188 0.000 3.495 204 K HA -0.237 4.082 4.320 -0.003 0.000 0.315 204 K C -0.347 175.675 176.600 -0.963 0.000 1.301 204 K CA 1.847 57.882 56.287 -0.419 0.000 0.985 204 K CB -1.060 31.260 32.500 -0.299 0.000 1.244 204 K HN 0.524 nan 8.250 nan 0.000 0.433 205 K N 0.000 119.866 120.400 -0.889 0.000 2.780 205 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 205 K CA 0.000 55.813 56.287 -0.790 0.000 0.838 205 K CB 0.000 32.290 32.500 -0.349 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543