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 1d5n_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH 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 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 Y N 2.402 122.713 120.300 0.017 0.000 2.359 2 Y HA 0.431 4.981 4.550 0.000 0.000 0.330 2 Y C 1.379 177.252 175.900 -0.046 0.000 1.143 2 Y CA -0.359 57.744 58.100 0.006 0.000 1.318 2 Y CB 0.798 39.191 38.460 -0.112 0.000 1.234 2 Y HN 0.455 nan 8.280 nan 0.000 0.522 3 T N 4.753 119.415 114.554 0.180 0.000 2.797 3 T HA 0.312 4.662 4.350 0.000 0.000 0.279 3 T C -0.622 174.108 174.700 0.050 0.000 0.991 3 T CA -0.718 61.430 62.100 0.081 0.000 0.979 3 T CB 0.981 69.906 68.868 0.094 0.000 0.943 3 T HN 0.404 nan 8.240 nan 0.000 0.444 4 L N 7.239 128.435 121.223 -0.044 0.000 2.500 4 L HA 0.325 4.665 4.340 0.000 0.000 0.272 4 L C -1.955 174.934 176.870 0.033 0.000 1.149 4 L CA -1.234 53.532 54.840 -0.122 0.000 0.897 4 L CB -0.088 41.836 42.059 -0.224 0.000 1.178 4 L HN 0.358 nan 8.230 nan 0.000 0.473 5 P HA 0.197 nan 4.420 nan 0.000 0.274 5 P C -0.988 176.434 177.300 0.203 0.000 1.231 5 P CA -0.468 62.746 63.100 0.190 0.000 0.790 5 P CB 0.875 32.736 31.700 0.268 0.000 0.951 6 S N 1.951 117.695 115.700 0.073 0.000 2.617 6 S HA 0.359 4.829 4.470 0.000 0.000 0.269 6 S C 0.521 174.962 174.600 -0.264 0.000 1.292 6 S CA -0.891 57.284 58.200 -0.041 0.000 1.010 6 S CB 0.232 63.394 63.200 -0.063 0.000 0.944 6 S HN 0.331 nan 8.310 nan 0.000 0.536 7 L N 1.792 122.661 121.223 -0.589 0.000 2.439 7 L HA 0.272 4.612 4.340 0.000 0.000 0.269 7 L C -1.331 175.168 176.870 -0.618 0.000 1.179 7 L CA -1.720 52.649 54.840 -0.785 0.000 0.828 7 L CB 0.398 41.851 42.059 -1.010 0.000 1.106 7 L HN 0.603 nan 8.230 nan 0.000 0.467 8 P HA 0.051 nan 4.420 nan 0.000 0.253 8 P C -1.250 175.854 177.300 -0.326 0.000 1.260 8 P CA 0.556 63.406 63.100 -0.418 0.000 0.800 8 P CB 0.012 31.577 31.700 -0.225 0.000 1.162 9 Y N -3.698 116.526 120.300 -0.127 0.000 2.713 9 Y HA 0.704 5.255 4.550 0.001 0.000 0.335 9 Y C -0.353 175.434 175.900 -0.190 0.000 1.222 9 Y CA -2.834 55.197 58.100 -0.115 0.000 1.061 9 Y CB -0.072 38.351 38.460 -0.062 0.000 1.314 9 Y HN -0.127 nan 8.280 nan 0.000 0.453 10 A N 0.285 123.164 122.820 0.098 0.000 2.429 10 A HA 0.226 4.546 4.320 0.000 0.000 0.242 10 A C 0.010 177.642 177.584 0.079 0.000 1.088 10 A CA -0.052 51.970 52.037 -0.026 0.000 0.784 10 A CB -0.287 18.724 19.000 0.018 0.000 1.038 10 A HN 0.808 nan 8.150 nan 0.000 0.501 11 Y N 0.173 120.526 120.300 0.088 0.000 2.421 11 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 11 Y C 1.565 177.532 175.900 0.112 0.000 1.136 11 Y CA 1.776 59.934 58.100 0.097 0.000 1.255 11 Y CB -0.136 38.360 38.460 0.061 0.000 0.991 11 Y HN 0.767 nan 8.280 nan 0.000 0.552 12 D N -1.760 118.770 120.400 0.217 0.000 2.424 12 D HA 0.213 4.854 4.640 0.000 0.000 0.220 12 D C 1.489 177.832 176.300 0.071 0.000 1.150 12 D CA 0.442 54.525 54.000 0.137 0.000 0.831 12 D CB -0.445 40.415 40.800 0.101 0.000 0.981 12 D HN 0.095 nan 8.370 nan 0.000 0.500 13 A N 0.171 123.027 122.820 0.060 0.000 2.209 13 A HA 0.125 4.445 4.320 0.000 0.000 0.212 13 A C 1.766 179.276 177.584 -0.123 0.000 1.158 13 A CA 0.445 52.461 52.037 -0.035 0.000 0.742 13 A CB -0.397 18.582 19.000 -0.034 0.000 0.790 13 A HN 0.368 nan 8.150 nan 0.000 0.472 14 L N -0.500 120.678 121.223 -0.076 0.000 2.693 14 L HA 0.159 4.499 4.340 0.000 0.000 0.235 14 L C 0.074 176.942 176.870 -0.002 0.000 1.127 14 L CA -0.336 54.463 54.840 -0.068 0.000 0.914 14 L CB 0.016 42.043 42.059 -0.053 0.000 1.193 14 L HN 0.207 nan 8.230 nan 0.000 0.502 15 E N 2.132 122.322 120.200 -0.017 0.000 2.404 15 E HA 0.044 4.395 4.350 0.000 0.000 0.261 15 E C -1.655 174.780 176.600 -0.274 0.000 1.074 15 E CA -1.208 55.151 56.400 -0.070 0.000 0.917 15 E CB 0.738 30.424 29.700 -0.024 0.000 0.965 15 E HN -0.027 nan 8.360 nan 0.000 0.433 16 P HA 0.063 nan 4.420 nan 0.000 0.256 16 P C 0.399 177.607 177.300 -0.153 0.000 1.384 16 P CA 0.411 63.366 63.100 -0.240 0.000 0.879 16 P CB 0.233 31.824 31.700 -0.181 0.000 1.403 17 H N -0.357 118.796 119.070 0.138 0.000 2.287 17 H HA 0.137 4.694 4.556 0.001 0.000 0.309 17 H C 0.389 176.069 175.328 0.586 0.000 1.059 17 H CA 0.650 56.845 56.048 0.245 0.000 1.357 17 H CB -0.667 29.108 29.762 0.023 0.000 1.409 17 H HN 0.078 nan 8.280 nan 0.000 0.515 18 F N 3.405 123.562 119.950 0.344 0.000 2.415 18 F HA 0.152 4.679 4.527 -0.001 0.000 0.348 18 F C 0.533 176.476 175.800 0.239 0.000 1.119 18 F CA -2.086 56.140 58.000 0.378 0.000 1.069 18 F CB 0.698 39.919 39.000 0.369 0.000 1.124 18 F HN 0.144 nan 8.300 nan 0.000 0.472 19 D N 3.477 124.091 120.400 0.357 0.000 2.414 19 D HA 0.009 4.649 4.640 0.000 0.000 0.242 19 D C 0.853 177.272 176.300 0.199 0.000 1.129 19 D CA -0.273 53.841 54.000 0.191 0.000 0.885 19 D CB 1.230 42.079 40.800 0.082 0.000 1.198 19 D HN 0.691 nan 8.370 nan 0.000 0.437 20 K N 1.851 122.341 120.400 0.150 0.000 2.147 20 K HA -0.281 4.039 4.320 0.000 0.000 0.205 20 K C 1.761 178.413 176.600 0.087 0.000 1.049 20 K CA 0.961 57.340 56.287 0.154 0.000 0.936 20 K CB -0.237 32.345 32.500 0.136 0.000 0.722 20 K HN 0.564 nan 8.250 nan 0.000 0.446 21 Q N 1.035 120.868 119.800 0.055 0.000 2.050 21 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 21 Q C 1.722 177.734 176.000 0.021 0.000 0.980 21 Q CA 2.331 58.141 55.803 0.012 0.000 0.840 21 Q CB -0.153 28.593 28.738 0.013 0.000 0.898 21 Q HN 0.423 nan 8.270 nan 0.000 0.424 22 T N 1.126 115.729 114.554 0.081 0.000 2.746 22 T HA -0.138 4.212 4.350 0.000 0.000 0.267 22 T C 1.820 176.649 174.700 0.216 0.000 1.039 22 T CA 1.358 63.535 62.100 0.129 0.000 1.142 22 T CB -0.093 68.855 68.868 0.135 0.000 0.866 22 T HN 0.265 nan 8.240 nan 0.000 0.444 23 M N 1.093 120.834 119.600 0.235 0.000 2.106 23 M HA -0.101 4.380 4.480 0.000 0.000 0.259 23 M C 2.264 178.579 176.300 0.024 0.000 1.068 23 M CA 1.502 56.973 55.300 0.285 0.000 1.100 23 M CB -1.090 31.724 32.600 0.358 0.000 1.351 23 M HN 0.404 nan 8.290 nan 0.000 0.404 24 E N 0.546 120.537 120.200 -0.348 0.000 2.028 24 E HA -0.136 4.214 4.350 0.000 0.000 0.191 24 E C 2.062 178.515 176.600 -0.245 0.000 0.988 24 E CA 1.062 56.953 56.400 -0.848 0.000 0.799 24 E CB 0.002 29.166 29.700 -0.893 0.000 0.755 24 E HN 0.470 nan 8.360 nan 0.000 0.447 25 I N 0.322 120.852 120.570 -0.067 0.000 2.179 25 I HA -0.291 3.879 4.170 0.000 0.000 0.242 25 I C 2.602 178.860 176.117 0.236 0.000 1.088 25 I CA 1.585 62.913 61.300 0.048 0.000 1.357 25 I CB -0.650 37.392 38.000 0.069 0.000 1.051 25 I HN 0.338 nan 8.210 nan 0.000 0.409 26 H N -0.234 118.971 119.070 0.225 0.000 2.353 26 H HA -0.270 4.286 4.556 0.000 0.000 0.298 26 H C 2.475 178.088 175.328 0.475 0.000 1.103 26 H CA 1.961 58.237 56.048 0.379 0.000 1.293 26 H CB 0.077 30.161 29.762 0.536 0.000 1.372 26 H HN 0.396 nan 8.280 nan 0.000 0.501 27 H N -0.508 118.738 119.070 0.294 0.000 2.294 27 H HA -0.095 4.461 4.556 0.000 0.000 0.306 27 H C 2.336 177.744 175.328 0.132 0.000 1.065 27 H CA 1.827 57.968 56.048 0.155 0.000 1.343 27 H CB -0.021 29.631 29.762 -0.184 0.000 1.396 27 H HN 0.495 nan 8.280 nan 0.000 0.506 28 T N -1.223 113.286 114.554 -0.075 0.000 2.995 28 T HA -0.010 4.341 4.350 0.000 0.000 0.269 28 T C 1.613 176.231 174.700 -0.137 0.000 1.091 28 T CA 0.654 62.652 62.100 -0.171 0.000 1.128 28 T CB 0.189 69.011 68.868 -0.077 0.000 0.891 28 T HN 0.153 nan 8.240 nan 0.000 0.492 29 K N 0.006 120.350 120.400 -0.094 0.000 2.309 29 K HA 0.231 4.551 4.320 0.000 0.000 0.210 29 K C 2.384 178.814 176.600 -0.282 0.000 1.114 29 K CA 0.614 56.782 56.287 -0.198 0.000 0.912 29 K CB -0.598 31.750 32.500 -0.253 0.000 1.198 29 K HN 0.412 nan 8.250 nan 0.000 0.471 30 H N 0.390 119.360 119.070 -0.167 0.000 2.299 30 H HA -0.079 4.477 4.556 -0.000 0.000 0.302 30 H C 2.182 177.285 175.328 -0.375 0.000 1.078 30 H CA 1.688 57.523 56.048 -0.356 0.000 1.323 30 H CB -0.179 29.359 29.762 -0.373 0.000 1.381 30 H HN 0.414 nan 8.280 nan 0.000 0.498 31 H N 0.478 119.518 119.070 -0.051 0.000 2.353 31 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 31 H C 2.554 177.871 175.328 -0.018 0.000 1.090 31 H CA 1.200 57.277 56.048 0.048 0.000 1.327 31 H CB 0.420 30.377 29.762 0.326 0.000 1.383 31 H HN 0.179 nan 8.280 nan 0.000 0.508 32 Q N 0.293 120.077 119.800 -0.025 0.000 2.112 32 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 32 Q C 2.179 178.114 176.000 -0.108 0.000 0.987 32 Q CA 2.505 58.232 55.803 -0.127 0.000 0.858 32 Q CB -0.488 28.151 28.738 -0.165 0.000 0.905 32 Q HN 0.362 nan 8.270 nan 0.000 0.420 33 T N -0.122 114.318 114.554 -0.191 0.000 2.777 33 T HA -0.125 4.225 4.350 0.000 0.000 0.266 33 T C 1.142 175.769 174.700 -0.121 0.000 1.040 33 T CA 1.431 63.401 62.100 -0.218 0.000 1.141 33 T CB -0.420 68.232 68.868 -0.360 0.000 0.868 33 T HN 0.340 nan 8.240 nan 0.000 0.444 34 Y N 1.026 121.351 120.300 0.041 0.000 2.181 34 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 34 Y C 2.565 178.519 175.900 0.090 0.000 1.146 34 Y CA -0.184 57.967 58.100 0.084 0.000 1.164 34 Y CB -1.210 37.320 38.460 0.116 0.000 0.982 34 Y HN 0.013 nan 8.280 nan 0.000 0.515 35 V N 0.504 120.532 119.914 0.191 0.000 2.295 35 V HA -0.302 3.818 4.120 0.000 0.000 0.246 35 V C 2.043 178.169 176.094 0.053 0.000 1.049 35 V CA 2.018 64.336 62.300 0.030 0.000 1.024 35 V CB -0.610 31.134 31.823 -0.131 0.000 0.648 35 V HN 0.417 nan 8.190 nan 0.000 0.447 36 N N 0.854 119.565 118.700 0.019 0.000 2.043 36 N HA -0.146 4.594 4.740 0.000 0.000 0.193 36 N C 1.659 177.188 175.510 0.031 0.000 1.037 36 N CA 1.591 54.644 53.050 0.004 0.000 0.851 36 N CB -0.638 37.833 38.487 -0.027 0.000 1.027 36 N HN 0.441 nan 8.380 nan 0.000 0.422 37 N N 0.720 119.456 118.700 0.060 0.000 2.244 37 N HA -0.005 4.735 4.740 0.000 0.000 0.183 37 N C 1.527 177.096 175.510 0.099 0.000 1.016 37 N CA 0.898 53.994 53.050 0.076 0.000 0.866 37 N CB -0.286 38.261 38.487 0.099 0.000 0.980 37 N HN 0.249 nan 8.380 nan 0.000 0.430 38 A N 1.248 124.158 122.820 0.151 0.000 1.897 38 A HA -0.073 4.247 4.320 0.000 0.000 0.215 38 A C 2.067 179.691 177.584 0.068 0.000 1.181 38 A CA 1.115 53.262 52.037 0.183 0.000 0.620 38 A CB -0.400 18.825 19.000 0.376 0.000 0.821 38 A HN 0.177 nan 8.150 nan 0.000 0.443 39 N N 0.561 119.279 118.700 0.030 0.000 2.120 39 N HA -0.113 4.628 4.740 0.000 0.000 0.188 39 N C 1.877 177.362 175.510 -0.042 0.000 1.024 39 N CA 1.559 54.567 53.050 -0.070 0.000 0.852 39 N CB -0.544 37.912 38.487 -0.051 0.000 1.003 39 N HN 0.457 nan 8.380 nan 0.000 0.424 40 A N 0.786 123.601 122.820 -0.007 0.000 1.902 40 A HA 0.025 4.346 4.320 0.000 0.000 0.217 40 A C 2.302 179.885 177.584 -0.002 0.000 1.181 40 A CA 1.881 53.915 52.037 -0.004 0.000 0.623 40 A CB -0.729 18.274 19.000 0.006 0.000 0.818 40 A HN 0.317 nan 8.150 nan 0.000 0.443 41 A N -0.768 122.058 122.820 0.009 0.000 2.014 41 A HA 0.135 4.456 4.320 0.000 0.000 0.218 41 A C 1.930 179.511 177.584 -0.005 0.000 1.163 41 A CA 1.196 53.238 52.037 0.009 0.000 0.652 41 A CB -0.393 18.622 19.000 0.025 0.000 0.808 41 A HN 0.450 nan 8.150 nan 0.000 0.449 42 L N -0.706 120.503 121.223 -0.023 0.000 2.592 42 L HA 0.029 4.369 4.340 0.000 0.000 0.227 42 L C 2.242 179.100 176.870 -0.019 0.000 1.127 42 L CA 0.264 55.087 54.840 -0.028 0.000 0.884 42 L CB -0.124 41.877 42.059 -0.096 0.000 1.065 42 L HN 0.479 nan 8.230 nan 0.000 0.457 43 E N 0.977 121.164 120.200 -0.022 0.000 2.097 43 E HA -0.264 4.087 4.350 0.000 0.000 0.196 43 E C 1.816 178.417 176.600 0.002 0.000 1.000 43 E CA 1.865 58.255 56.400 -0.015 0.000 0.804 43 E CB 0.144 29.836 29.700 -0.013 0.000 0.740 43 E HN 0.489 nan 8.360 nan 0.000 0.454 44 S N -0.507 115.201 115.700 0.013 0.000 2.634 44 S HA 0.152 4.622 4.470 0.000 0.000 0.221 44 S C 0.768 175.399 174.600 0.052 0.000 0.952 44 S CA -0.318 57.897 58.200 0.025 0.000 0.930 44 S CB -0.010 63.203 63.200 0.022 0.000 0.780 44 S HN 0.180 nan 8.310 nan 0.000 0.498 45 L N 1.022 122.287 121.223 0.069 0.000 2.594 45 L HA 0.398 4.738 4.340 0.000 0.000 0.245 45 L C -2.304 174.643 176.870 0.129 0.000 1.460 45 L CA -1.805 53.125 54.840 0.149 0.000 0.865 45 L CB 1.508 43.701 42.059 0.222 0.000 1.131 45 L HN -0.001 nan 8.230 nan 0.000 0.506 46 P HA -0.217 nan 4.420 nan 0.000 0.218 46 P C 1.422 178.718 177.300 -0.007 0.000 1.148 46 P CA 1.091 64.202 63.100 0.019 0.000 0.822 46 P CB 0.369 32.070 31.700 0.003 0.000 0.784 47 E N -0.919 119.255 120.200 -0.043 0.000 2.110 47 E HA -0.185 4.165 4.350 0.000 0.000 0.193 47 E C 1.158 177.575 176.600 -0.306 0.000 0.988 47 E CA 1.142 57.415 56.400 -0.211 0.000 0.804 47 E CB -0.540 28.952 29.700 -0.346 0.000 0.745 47 E HN 0.189 nan 8.360 nan 0.000 0.458 48 F N 0.103 120.057 119.950 0.007 0.000 2.619 48 F HA 0.331 4.859 4.527 0.000 0.000 0.293 48 F C 2.275 178.081 175.800 0.010 0.000 1.119 48 F CA 0.499 58.510 58.000 0.019 0.000 1.445 48 F CB -0.045 38.969 39.000 0.024 0.000 1.119 48 F HN 0.097 nan 8.300 nan 0.000 0.573 49 A N -0.001 122.892 122.820 0.123 0.000 2.070 49 A HA -0.209 4.111 4.320 0.000 0.000 0.220 49 A C 1.871 179.463 177.584 0.013 0.000 1.159 49 A CA 1.849 53.885 52.037 -0.001 0.000 0.656 49 A CB -0.771 18.200 19.000 -0.048 0.000 0.800 49 A HN 0.362 nan 8.150 nan 0.000 0.453 50 N N -0.616 118.106 118.700 0.036 0.000 2.463 50 N HA 0.088 4.829 4.740 0.000 0.000 0.181 50 N C 0.226 175.788 175.510 0.087 0.000 1.078 50 N CA 0.130 53.208 53.050 0.046 0.000 0.902 50 N CB -0.309 38.187 38.487 0.014 0.000 0.970 50 N HN 0.462 nan 8.380 nan 0.000 0.451 51 L N 1.273 122.567 121.223 0.119 0.000 2.417 51 L HA 0.343 4.683 4.340 0.000 0.000 0.268 51 L C -1.944 175.055 176.870 0.216 0.000 1.158 51 L CA -1.887 53.040 54.840 0.144 0.000 0.819 51 L CB 0.434 42.587 42.059 0.157 0.000 1.112 51 L HN -0.015 nan 8.230 nan 0.000 0.458 52 P HA -0.033 nan 4.420 nan 0.000 0.268 52 P C 0.732 178.120 177.300 0.146 0.000 1.205 52 P CA -0.168 63.024 63.100 0.154 0.000 0.771 52 P CB 0.935 32.687 31.700 0.087 0.000 0.858 53 V N 2.774 122.722 119.914 0.057 0.000 2.380 53 V HA -0.297 3.823 4.120 0.000 0.000 0.251 53 V C 1.686 177.758 176.094 -0.036 0.000 1.063 53 V CA 2.198 64.458 62.300 -0.066 0.000 1.055 53 V CB -0.881 30.661 31.823 -0.468 0.000 0.657 53 V HN 0.524 nan 8.190 nan 0.000 0.455 54 E N -0.173 119.993 120.200 -0.055 0.000 2.204 54 E HA -0.164 4.186 4.350 0.000 0.000 0.195 54 E C 2.163 178.768 176.600 0.007 0.000 0.990 54 E CA 1.333 57.708 56.400 -0.043 0.000 0.821 54 E CB -0.142 29.541 29.700 -0.028 0.000 0.750 54 E HN 0.660 nan 8.360 nan 0.000 0.477 55 E N -0.061 120.166 120.200 0.045 0.000 2.140 55 E HA -0.048 4.302 4.350 0.000 0.000 0.191 55 E C 2.058 178.712 176.600 0.090 0.000 0.973 55 E CA 0.198 56.636 56.400 0.063 0.000 0.829 55 E CB -0.419 29.325 29.700 0.073 0.000 0.781 55 E HN 0.192 nan 8.360 nan 0.000 0.466 56 L N 2.180 123.479 121.223 0.127 0.000 2.042 56 L HA -0.114 4.227 4.340 0.000 0.000 0.210 56 L C 2.266 179.195 176.870 0.099 0.000 1.076 56 L CA 1.488 56.428 54.840 0.167 0.000 0.749 56 L CB -0.633 41.570 42.059 0.240 0.000 0.893 56 L HN 0.181 nan 8.230 nan 0.000 0.432 57 I N -2.911 117.691 120.570 0.053 0.000 2.916 57 I HA -0.115 4.055 4.170 0.000 0.000 0.267 57 I C 1.784 177.903 176.117 0.002 0.000 1.263 57 I CA 1.329 62.635 61.300 0.011 0.000 1.471 57 I CB -1.271 36.708 38.000 -0.036 0.000 1.089 57 I HN 0.461 nan 8.210 nan 0.000 0.468 58 T N -2.164 112.403 114.554 0.021 0.000 3.107 58 T HA 0.215 4.565 4.350 0.000 0.000 0.249 58 T C 1.058 175.782 174.700 0.040 0.000 1.096 58 T CA -0.141 61.969 62.100 0.018 0.000 1.012 58 T CB -0.112 68.768 68.868 0.020 0.000 0.977 58 T HN 0.481 nan 8.240 nan 0.000 0.527 59 K N 0.577 121.014 120.400 0.062 0.000 2.676 59 K HA 0.428 4.748 4.320 0.000 0.000 0.205 59 K C 1.094 177.722 176.600 0.045 0.000 1.084 59 K CA -0.199 56.142 56.287 0.090 0.000 1.057 59 K CB 0.386 32.995 32.500 0.183 0.000 0.791 59 K HN 0.222 nan 8.250 nan 0.000 0.484 60 L N 0.883 122.110 121.223 0.005 0.000 2.081 60 L HA -0.222 4.118 4.340 0.000 0.000 0.212 60 L C 1.368 178.212 176.870 -0.044 0.000 1.080 60 L CA 1.284 56.101 54.840 -0.038 0.000 0.754 60 L CB -0.238 41.809 42.059 -0.022 0.000 0.893 60 L HN 0.282 nan 8.230 nan 0.000 0.433 61 D N -0.510 119.884 120.400 -0.009 0.000 2.371 61 D HA -0.124 4.516 4.640 0.000 0.000 0.221 61 D C 2.033 178.339 176.300 0.010 0.000 0.986 61 D CA 0.694 54.693 54.000 -0.002 0.000 0.899 61 D CB 0.157 40.964 40.800 0.011 0.000 0.902 61 D HN 0.478 nan 8.370 nan 0.000 0.530 62 Q N -0.315 119.501 119.800 0.026 0.000 2.424 62 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 62 Q C 0.647 176.666 176.000 0.032 0.000 0.933 62 Q CA 0.059 55.923 55.803 0.101 0.000 0.929 62 Q CB 0.670 29.561 28.738 0.254 0.000 1.037 62 Q HN 0.257 nan 8.270 nan 0.000 0.511 63 L N 1.563 122.671 121.223 -0.192 0.000 2.466 63 L HA 0.221 4.561 4.340 0.000 0.000 0.257 63 L C -2.027 174.761 176.870 -0.137 0.000 1.189 63 L CA -2.077 52.547 54.840 -0.360 0.000 0.813 63 L CB -0.210 41.594 42.059 -0.426 0.000 1.118 63 L HN -0.097 nan 8.230 nan 0.000 0.471 64 P HA 0.031 nan 4.420 nan 0.000 0.268 64 P C 0.144 177.419 177.300 -0.041 0.000 1.204 64 P CA -0.080 62.999 63.100 -0.036 0.000 0.768 64 P CB 0.921 32.611 31.700 -0.017 0.000 0.842 65 A N 4.071 126.879 122.820 -0.019 0.000 1.940 65 A HA -0.265 4.055 4.320 0.000 0.000 0.221 65 A C 1.600 179.175 177.584 -0.015 0.000 1.190 65 A CA 2.275 54.304 52.037 -0.014 0.000 0.647 65 A CB -1.235 17.764 19.000 -0.003 0.000 0.821 65 A HN 0.715 nan 8.150 nan 0.000 0.457 66 D N -1.686 118.707 120.400 -0.012 0.000 2.363 66 D HA -0.060 4.581 4.640 0.000 0.000 0.226 66 D C 1.005 177.297 176.300 -0.013 0.000 1.020 66 D CA 0.650 54.646 54.000 -0.007 0.000 0.892 66 D CB -0.055 40.744 40.800 -0.002 0.000 0.900 66 D HN 0.391 nan 8.370 nan 0.000 0.531 67 K N 0.546 120.926 120.400 -0.034 0.000 2.380 67 K HA 0.071 4.391 4.320 0.000 0.000 0.198 67 K C 1.807 178.376 176.600 -0.052 0.000 1.070 67 K CA -0.196 56.063 56.287 -0.046 0.000 1.040 67 K CB 0.802 33.252 32.500 -0.084 0.000 0.903 67 K HN 0.066 nan 8.250 nan 0.000 0.549 68 K N 1.410 121.780 120.400 -0.049 0.000 1.991 68 K HA -0.130 4.190 4.320 0.000 0.000 0.212 68 K C 1.762 178.357 176.600 -0.009 0.000 1.049 68 K CA 2.122 58.385 56.287 -0.041 0.000 0.932 68 K CB -0.002 32.480 32.500 -0.030 0.000 0.717 68 K HN -0.077 nan 8.250 nan 0.000 0.441 69 T N 0.561 115.119 114.554 0.008 0.000 2.708 69 T HA -0.141 4.209 4.350 0.000 0.000 0.266 69 T C 1.762 176.490 174.700 0.048 0.000 1.037 69 T CA 1.351 63.469 62.100 0.030 0.000 1.146 69 T CB -0.308 68.581 68.868 0.035 0.000 0.865 69 T HN 0.140 nan 8.240 nan 0.000 0.435 70 V N 0.997 120.937 119.914 0.043 0.000 2.392 70 V HA -0.089 4.031 4.120 0.000 0.000 0.249 70 V C 2.198 178.336 176.094 0.074 0.000 1.059 70 V CA 1.607 63.945 62.300 0.063 0.000 1.051 70 V CB -0.417 31.436 31.823 0.050 0.000 0.658 70 V HN 0.470 nan 8.190 nan 0.000 0.455 71 L N -0.368 120.884 121.223 0.048 0.000 2.209 71 L HA -0.019 4.321 4.340 0.000 0.000 0.207 71 L C 2.697 179.604 176.870 0.061 0.000 1.094 71 L CA 1.512 56.388 54.840 0.061 0.000 0.790 71 L CB -0.551 41.519 42.059 0.019 0.000 0.932 71 L HN 0.322 nan 8.230 nan 0.000 0.447 72 R N 0.470 120.994 120.500 0.040 0.000 2.083 72 R HA -0.188 4.152 4.340 0.000 0.000 0.237 72 R C 1.950 178.281 176.300 0.051 0.000 1.137 72 R CA 1.932 58.053 56.100 0.035 0.000 0.951 72 R CB -0.120 30.200 30.300 0.032 0.000 0.851 72 R HN 0.352 nan 8.270 nan 0.000 0.434 73 N N 0.604 119.353 118.700 0.082 0.000 2.106 73 N HA -0.105 4.635 4.740 0.000 0.000 0.188 73 N C 1.302 176.858 175.510 0.078 0.000 1.029 73 N CA 1.426 54.543 53.050 0.112 0.000 0.848 73 N CB -0.402 38.184 38.487 0.167 0.000 1.007 73 N HN 0.365 nan 8.380 nan 0.000 0.423 74 N N 0.486 119.265 118.700 0.131 0.000 2.336 74 N HA 0.074 4.814 4.740 0.000 0.000 0.177 74 N C 1.528 177.135 175.510 0.161 0.000 1.018 74 N CA 0.633 53.795 53.050 0.187 0.000 0.878 74 N CB 0.049 38.688 38.487 0.253 0.000 0.997 74 N HN 0.155 nan 8.380 nan 0.000 0.433 75 A N 1.034 123.947 122.820 0.154 0.000 1.929 75 A HA 0.077 4.397 4.320 0.000 0.000 0.216 75 A C 2.315 179.916 177.584 0.028 0.000 1.176 75 A CA 1.654 53.789 52.037 0.163 0.000 0.628 75 A CB -0.964 18.144 19.000 0.180 0.000 0.816 75 A HN 0.322 nan 8.150 nan 0.000 0.444 76 G N -0.358 108.430 108.800 -0.019 0.000 2.402 76 G HA2 0.042 4.002 3.960 0.000 0.000 0.216 76 G HA3 0.042 4.002 3.960 0.000 0.000 0.216 76 G C 1.523 176.310 174.900 -0.190 0.000 1.162 76 G CA 1.194 46.233 45.100 -0.102 0.000 0.777 76 G HN 0.658 nan 8.290 nan 0.000 0.539 77 G N -0.055 108.579 108.800 -0.278 0.000 2.418 77 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 77 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 77 G C 1.639 176.438 174.900 -0.170 0.000 1.158 77 G CA 1.443 46.191 45.100 -0.586 0.000 0.771 77 G HN 0.539 nan 8.290 nan 0.000 0.545 78 H N 1.353 120.366 119.070 -0.096 0.000 2.326 78 H HA 0.158 4.714 4.556 0.000 0.000 0.301 78 H C 2.657 177.959 175.328 -0.042 0.000 1.081 78 H CA 1.786 57.876 56.048 0.070 0.000 1.334 78 H CB -0.553 29.248 29.762 0.065 0.000 1.385 78 H HN 0.255 nan 8.280 nan 0.000 0.504 79 A N 0.774 123.440 122.820 -0.258 0.000 1.877 79 A HA -0.216 4.104 4.320 0.000 0.000 0.216 79 A C 2.308 179.701 177.584 -0.320 0.000 1.186 79 A CA 1.770 53.605 52.037 -0.336 0.000 0.620 79 A CB -0.509 18.336 19.000 -0.258 0.000 0.822 79 A HN 0.551 nan 8.150 nan 0.000 0.443 80 N N -0.432 118.037 118.700 -0.386 0.000 2.084 80 N HA -0.143 4.597 4.740 0.000 0.000 0.190 80 N C 1.522 176.648 175.510 -0.641 0.000 1.030 80 N CA 1.866 54.522 53.050 -0.656 0.000 0.849 80 N CB -0.698 37.101 38.487 -1.146 0.000 1.012 80 N HN 0.728 nan 8.380 nan 0.000 0.423 81 H N -0.162 118.602 119.070 -0.510 0.000 2.428 81 H HA 0.172 4.728 4.556 -0.000 0.000 0.296 81 H C 2.097 177.016 175.328 -0.683 0.000 1.062 81 H CA 1.170 56.815 56.048 -0.672 0.000 1.350 81 H CB 0.012 29.226 29.762 -0.913 0.000 1.403 81 H HN 0.099 nan 8.280 nan 0.000 0.533 82 S N 0.211 115.809 115.700 -0.170 0.000 2.368 82 S HA -0.133 4.337 4.470 0.000 0.000 0.225 82 S C 2.136 176.748 174.600 0.019 0.000 1.030 82 S CA 1.053 59.310 58.200 0.095 0.000 0.999 82 S CB -0.286 62.914 63.200 0.000 0.000 0.844 82 S HN 0.354 nan 8.310 nan 0.000 0.459 83 L N 0.172 121.351 121.223 -0.072 0.000 2.056 83 L HA -0.057 4.283 4.340 0.000 0.000 0.207 83 L C 2.160 179.077 176.870 0.079 0.000 1.078 83 L CA 1.369 56.209 54.840 -0.000 0.000 0.749 83 L CB -0.334 41.709 42.059 -0.027 0.000 0.901 83 L HN 0.227 nan 8.230 nan 0.000 0.433 84 F N 0.258 120.084 119.950 -0.207 0.000 2.065 84 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 84 F C 1.955 177.792 175.800 0.061 0.000 1.112 84 F CA 1.756 59.671 58.000 -0.143 0.000 1.212 84 F CB -0.945 37.830 39.000 -0.376 0.000 0.975 84 F HN 0.163 nan 8.300 nan 0.000 0.476 85 W N 0.487 121.895 121.300 0.180 0.000 2.335 85 W HA -0.210 4.450 4.660 -0.000 0.000 0.311 85 W C 2.449 179.020 176.519 0.087 0.000 1.213 85 W CA 1.005 58.401 57.345 0.084 0.000 1.274 85 W CB -0.605 28.890 29.460 0.058 0.000 1.148 85 W HN -0.108 nan 8.180 nan 0.000 0.498 86 K N -0.222 120.350 120.400 0.286 0.000 2.288 86 K HA -0.023 4.297 4.320 0.000 0.000 0.201 86 K C 2.020 178.707 176.600 0.146 0.000 1.048 86 K CA 1.039 57.440 56.287 0.191 0.000 0.956 86 K CB -0.468 32.116 32.500 0.141 0.000 0.746 86 K HN 0.187 nan 8.250 nan 0.000 0.461 87 G N 0.758 109.626 108.800 0.115 0.000 3.262 87 G HA2 0.145 4.105 3.960 0.000 0.000 0.228 87 G HA3 0.145 4.105 3.960 0.000 0.000 0.228 87 G C 0.012 174.889 174.900 -0.039 0.000 1.197 87 G CA -0.155 44.975 45.100 0.049 0.000 0.819 87 G HN 0.004 nan 8.290 nan 0.000 0.531 88 L N 0.219 121.442 121.223 0.001 0.000 2.356 88 L HA 0.673 5.013 4.340 0.000 0.000 0.277 88 L C -0.341 176.450 176.870 -0.132 0.000 0.996 88 L CA -0.827 53.941 54.840 -0.120 0.000 0.822 88 L CB 2.433 44.426 42.059 -0.111 0.000 1.256 88 L HN -0.013 nan 8.230 nan 0.000 0.413 89 K N 2.903 123.155 120.400 -0.246 0.000 2.583 89 K HA 0.369 4.689 4.320 0.000 0.000 0.260 89 K C -1.609 174.868 176.600 -0.205 0.000 0.931 89 K CA -0.793 55.368 56.287 -0.210 0.000 0.849 89 K CB 2.137 34.593 32.500 -0.074 0.000 1.347 89 K HN 0.423 nan 8.250 nan 0.000 0.425 90 K N 0.761 121.062 120.400 -0.164 0.000 2.118 90 K HA 0.387 4.707 4.320 0.000 0.000 0.264 90 K C 0.526 177.099 176.600 -0.046 0.000 1.000 90 K CA 0.586 56.816 56.287 -0.095 0.000 0.929 90 K CB 1.200 33.673 32.500 -0.045 0.000 1.021 90 K HN 0.867 nan 8.250 nan 0.000 0.463 91 G N 0.973 109.762 108.800 -0.019 0.000 2.148 91 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 91 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 91 G C 0.260 175.173 174.900 0.022 0.000 0.981 91 G CA 0.761 45.864 45.100 0.005 0.000 0.670 91 G HN 0.714 nan 8.290 nan 0.000 0.528 92 T N -2.257 112.318 114.554 0.036 0.000 2.881 92 T HA 0.700 5.051 4.350 0.000 0.000 0.278 92 T C -0.055 174.737 174.700 0.153 0.000 0.982 92 T CA 0.362 62.519 62.100 0.094 0.000 0.989 92 T CB 2.354 71.291 68.868 0.116 0.000 1.058 92 T HN 0.430 nan 8.240 nan 0.000 0.529 93 T N 2.133 116.772 114.554 0.142 0.000 2.928 93 T HA 0.439 4.789 4.350 0.000 0.000 0.296 93 T C -0.708 173.944 174.700 -0.079 0.000 1.000 93 T CA -0.675 61.449 62.100 0.040 0.000 0.989 93 T CB 1.237 70.094 68.868 -0.017 0.000 1.005 93 T HN 0.757 nan 8.240 nan 0.000 0.442 94 L N 5.369 126.328 121.223 -0.440 0.000 2.455 94 L HA 0.484 4.824 4.340 0.000 0.000 0.272 94 L C 0.191 176.825 176.870 -0.393 0.000 1.174 94 L CA 0.888 55.273 54.840 -0.759 0.000 0.869 94 L CB -0.276 40.928 42.059 -1.426 0.000 1.130 94 L HN 0.882 nan 8.230 nan 0.000 0.474 95 Q N 3.787 123.421 119.800 -0.277 0.000 2.847 95 Q HA 0.547 4.887 4.340 0.000 0.000 0.333 95 Q C 0.159 176.084 176.000 -0.125 0.000 0.779 95 Q CA -0.594 55.102 55.803 -0.178 0.000 0.863 95 Q CB 0.087 28.759 28.738 -0.110 0.000 1.346 95 Q HN 1.124 nan 8.270 nan 0.000 0.498 96 G N 0.986 109.739 108.800 -0.077 0.000 2.574 96 G HA2 -0.351 3.609 3.960 0.000 0.000 0.282 96 G HA3 -0.351 3.609 3.960 0.000 0.000 0.282 96 G C 0.154 175.030 174.900 -0.041 0.000 1.257 96 G CA 0.825 45.903 45.100 -0.036 0.000 0.956 96 G HN 0.771 nan 8.290 nan 0.000 0.560 97 D N -0.493 119.921 120.400 0.024 0.000 2.116 97 D HA -0.088 4.552 4.640 0.000 0.000 0.193 97 D C 2.543 178.781 176.300 -0.103 0.000 0.998 97 D CA 1.608 55.652 54.000 0.073 0.000 0.836 97 D CB -0.280 40.678 40.800 0.263 0.000 0.951 97 D HN 0.361 nan 8.370 nan 0.000 0.449 98 L N 1.244 122.326 121.223 -0.236 0.000 2.012 98 L HA -0.167 4.174 4.340 0.000 0.000 0.210 98 L C 2.083 178.668 176.870 -0.474 0.000 1.073 98 L CA 1.881 56.345 54.840 -0.628 0.000 0.748 98 L CB -0.539 41.297 42.059 -0.373 0.000 0.891 98 L HN -0.099 nan 8.230 nan 0.000 0.431 99 K N -0.792 119.402 120.400 -0.344 0.000 2.057 99 K HA -0.163 4.157 4.320 0.000 0.000 0.207 99 K C 1.987 178.444 176.600 -0.239 0.000 1.049 99 K CA 1.375 57.460 56.287 -0.337 0.000 0.931 99 K CB -0.265 32.057 32.500 -0.295 0.000 0.714 99 K HN 0.447 nan 8.250 nan 0.000 0.440 100 A N 0.930 123.645 122.820 -0.174 0.000 1.902 100 A HA -0.096 4.225 4.320 0.000 0.000 0.217 100 A C 2.317 179.842 177.584 -0.098 0.000 1.181 100 A CA 1.837 53.812 52.037 -0.105 0.000 0.623 100 A CB -0.798 18.170 19.000 -0.053 0.000 0.818 100 A HN 0.491 nan 8.150 nan 0.000 0.443 101 A N -0.267 122.458 122.820 -0.158 0.000 1.930 101 A HA -0.037 4.283 4.320 0.000 0.000 0.217 101 A C 2.115 179.643 177.584 -0.093 0.000 1.175 101 A CA 1.454 53.415 52.037 -0.128 0.000 0.627 101 A CB -0.538 18.287 19.000 -0.293 0.000 0.815 101 A HN 0.484 nan 8.150 nan 0.000 0.443 102 I N -0.568 119.912 120.570 -0.149 0.000 2.202 102 I HA -0.241 3.929 4.170 0.000 0.000 0.242 102 I C 2.488 178.678 176.117 0.122 0.000 1.091 102 I CA 1.545 62.850 61.300 0.009 0.000 1.368 102 I CB -0.317 37.485 38.000 -0.329 0.000 1.058 102 I HN 0.401 nan 8.210 nan 0.000 0.410 103 E N 0.216 120.409 120.200 -0.011 0.000 2.110 103 E HA -0.255 4.095 4.350 0.000 0.000 0.193 103 E C 2.270 178.889 176.600 0.030 0.000 0.988 103 E CA 0.849 57.258 56.400 0.014 0.000 0.804 103 E CB -0.083 29.594 29.700 -0.039 0.000 0.745 103 E HN 0.330 nan 8.360 nan 0.000 0.458 104 R N 0.813 121.315 120.500 0.003 0.000 2.073 104 R HA -0.137 4.203 4.340 0.000 0.000 0.229 104 R C 1.087 177.369 176.300 -0.030 0.000 1.120 104 R CA 1.657 57.752 56.100 -0.008 0.000 0.967 104 R CB 0.122 30.416 30.300 -0.010 0.000 0.862 104 R HN 0.062 nan 8.270 nan 0.000 0.436 105 D N -0.818 119.541 120.400 -0.069 0.000 2.289 105 D HA -0.041 4.599 4.640 0.000 0.000 0.207 105 D C 0.910 176.972 176.300 -0.397 0.000 0.966 105 D CA 0.919 54.765 54.000 -0.257 0.000 0.868 105 D CB 0.181 40.748 40.800 -0.388 0.000 0.943 105 D HN 0.255 nan 8.370 nan 0.000 0.514 106 F N -1.027 118.951 119.950 0.047 0.000 2.728 106 F HA 0.318 4.846 4.527 0.001 0.000 0.314 106 F C 1.968 177.801 175.800 0.056 0.000 1.094 106 F CA 0.240 58.291 58.000 0.086 0.000 1.217 106 F CB 0.987 40.086 39.000 0.165 0.000 1.056 106 F HN 0.024 nan 8.300 nan 0.000 0.577 107 G N 0.542 109.441 108.800 0.165 0.000 2.383 107 G HA2 -0.238 3.722 3.960 0.000 0.000 0.229 107 G HA3 -0.238 3.722 3.960 0.000 0.000 0.229 107 G C 0.335 175.281 174.900 0.077 0.000 1.089 107 G CA 0.259 45.416 45.100 0.096 0.000 0.640 107 G HN 0.817 nan 8.290 nan 0.000 0.510 108 S N -2.097 113.668 115.700 0.108 0.000 2.615 108 S HA 0.616 5.086 4.470 0.000 0.000 0.268 108 S C 0.619 175.248 174.600 0.048 0.000 1.146 108 S CA 0.350 58.576 58.200 0.044 0.000 0.818 108 S CB 1.405 64.615 63.200 0.016 0.000 1.111 108 S HN 1.022 nan 8.310 nan 0.000 0.465 109 V N 1.271 121.166 119.914 -0.031 0.000 2.358 109 V HA -0.093 4.027 4.120 0.000 0.000 0.246 109 V C 2.082 178.138 176.094 -0.064 0.000 1.047 109 V CA 2.282 64.547 62.300 -0.057 0.000 1.035 109 V CB -0.940 30.779 31.823 -0.172 0.000 0.658 109 V HN 0.911 nan 8.190 nan 0.000 0.452 110 D N 0.291 120.633 120.400 -0.096 0.000 2.123 110 D HA -0.146 4.494 4.640 0.000 0.000 0.196 110 D C 2.058 178.310 176.300 -0.081 0.000 0.992 110 D CA 1.184 55.110 54.000 -0.123 0.000 0.833 110 D CB -0.418 40.329 40.800 -0.089 0.000 0.954 110 D HN 0.350 nan 8.370 nan 0.000 0.455 111 N N 0.119 118.818 118.700 -0.003 0.000 2.069 111 N HA -0.152 4.588 4.740 0.000 0.000 0.191 111 N C 1.606 177.134 175.510 0.030 0.000 1.031 111 N CA 0.532 53.614 53.050 0.054 0.000 0.852 111 N CB -0.593 37.977 38.487 0.138 0.000 1.018 111 N HN 0.225 nan 8.380 nan 0.000 0.423 112 F N 1.857 121.707 119.950 -0.167 0.000 2.102 112 F HA -0.076 4.451 4.527 0.000 0.000 0.298 112 F C 1.875 177.542 175.800 -0.222 0.000 1.105 112 F CA 1.415 59.116 58.000 -0.498 0.000 1.239 112 F CB -0.264 38.297 39.000 -0.733 0.000 0.991 112 F HN -0.103 nan 8.300 nan 0.000 0.474 113 K N 0.458 120.449 120.400 -0.682 0.000 2.057 113 K HA -0.116 4.204 4.320 0.000 0.000 0.207 113 K C 2.360 178.859 176.600 -0.168 0.000 1.049 113 K CA 1.285 57.184 56.287 -0.648 0.000 0.931 113 K CB -0.589 31.465 32.500 -0.743 0.000 0.714 113 K HN 0.393 nan 8.250 nan 0.000 0.440 114 A N 1.336 124.078 122.820 -0.130 0.000 1.930 114 A HA -0.219 4.101 4.320 0.000 0.000 0.217 114 A C 2.051 179.637 177.584 0.003 0.000 1.175 114 A CA 1.577 53.602 52.037 -0.021 0.000 0.627 114 A CB -0.368 18.625 19.000 -0.013 0.000 0.815 114 A HN 0.385 nan 8.150 nan 0.000 0.443 115 E N -1.501 118.686 120.200 -0.022 0.000 2.106 115 E HA -0.161 4.189 4.350 0.000 0.000 0.192 115 E C 1.725 178.345 176.600 0.034 0.000 0.984 115 E CA 1.026 57.450 56.400 0.039 0.000 0.806 115 E CB -0.218 29.559 29.700 0.128 0.000 0.750 115 E HN 0.602 nan 8.360 nan 0.000 0.458 116 F N 1.828 121.664 119.950 -0.190 0.000 2.146 116 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 116 F C 1.981 177.749 175.800 -0.053 0.000 1.096 116 F CA 1.664 59.594 58.000 -0.118 0.000 1.275 116 F CB 0.053 38.922 39.000 -0.218 0.000 1.008 116 F HN 0.008 nan 8.300 nan 0.000 0.480 117 E N 0.073 120.372 120.200 0.166 0.000 2.077 117 E HA -0.264 4.086 4.350 0.000 0.000 0.193 117 E C 2.209 178.770 176.600 -0.064 0.000 0.989 117 E CA 1.273 57.713 56.400 0.067 0.000 0.800 117 E CB -0.236 29.563 29.700 0.166 0.000 0.746 117 E HN 0.359 nan 8.360 nan 0.000 0.452 118 K N 0.673 121.050 120.400 -0.039 0.000 2.026 118 K HA -0.160 4.160 4.320 0.000 0.000 0.208 118 K C 2.184 178.729 176.600 -0.092 0.000 1.048 118 K CA 1.211 57.471 56.287 -0.045 0.000 0.929 118 K CB -0.125 32.371 32.500 -0.007 0.000 0.713 118 K HN 0.079 nan 8.250 nan 0.000 0.439 119 A N 1.025 123.763 122.820 -0.136 0.000 1.902 119 A HA -0.122 4.198 4.320 0.000 0.000 0.217 119 A C 2.299 179.728 177.584 -0.259 0.000 1.181 119 A CA 1.984 53.918 52.037 -0.172 0.000 0.623 119 A CB -0.706 18.177 19.000 -0.194 0.000 0.818 119 A HN 0.485 nan 8.150 nan 0.000 0.443 120 A N -0.437 122.141 122.820 -0.404 0.000 1.930 120 A HA 0.223 4.543 4.320 0.000 0.000 0.217 120 A C 2.430 179.855 177.584 -0.265 0.000 1.175 120 A CA 1.967 53.750 52.037 -0.423 0.000 0.627 120 A CB -0.793 17.879 19.000 -0.547 0.000 0.815 120 A HN 1.013 nan 8.150 nan 0.000 0.443 121 A N -0.817 121.888 122.820 -0.192 0.000 1.975 121 A HA 0.060 4.381 4.320 0.000 0.000 0.215 121 A C 2.365 179.903 177.584 -0.077 0.000 1.170 121 A CA 1.726 53.683 52.037 -0.133 0.000 0.656 121 A CB -0.619 18.323 19.000 -0.097 0.000 0.821 121 A HN 0.719 nan 8.150 nan 0.000 0.449 122 S N -0.555 115.107 115.700 -0.063 0.000 2.527 122 S HA -0.025 4.445 4.470 0.000 0.000 0.222 122 S C 1.161 175.772 174.600 0.018 0.000 0.985 122 S CA 0.107 58.302 58.200 -0.008 0.000 0.921 122 S CB -0.393 62.799 63.200 -0.013 0.000 0.772 122 S HN 0.365 nan 8.310 nan 0.000 0.529 123 R N 1.962 122.439 120.500 -0.039 0.000 2.474 123 R HA 0.156 4.497 4.340 0.000 0.000 0.339 123 R C -1.045 175.252 176.300 -0.004 0.000 1.033 123 R CA -0.835 55.246 56.100 -0.032 0.000 0.997 123 R CB -1.833 28.402 30.300 -0.108 0.000 0.963 123 R HN 0.316 nan 8.270 nan 0.000 0.438 124 F N 5.232 125.125 119.950 -0.095 0.000 2.445 124 F HA 0.451 4.978 4.527 0.000 0.000 0.359 124 F C 1.233 176.956 175.800 -0.129 0.000 1.101 124 F CA 1.509 59.451 58.000 -0.096 0.000 1.177 124 F CB 0.508 39.465 39.000 -0.072 0.000 1.110 124 F HN 0.878 nan 8.300 nan 0.000 0.522 125 G N 3.294 111.732 108.800 -0.603 0.000 2.508 125 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 125 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 125 G C -0.826 173.787 174.900 -0.479 0.000 1.287 125 G CA -0.480 44.316 45.100 -0.507 0.000 0.916 125 G HN 0.785 nan 8.290 nan 0.000 0.574 126 S N 0.450 115.788 115.700 -0.604 0.000 2.586 126 S HA 0.804 5.274 4.470 0.000 0.000 0.274 126 S C 0.720 174.943 174.600 -0.627 0.000 1.281 126 S CA 0.840 58.449 58.200 -0.984 0.000 1.035 126 S CB 1.167 63.229 63.200 -1.896 0.000 0.962 126 S HN 2.230 nan 8.310 nan 0.000 0.512 127 G N 0.687 109.204 108.800 -0.471 0.000 2.325 127 G HA2 0.450 4.410 3.960 0.000 0.000 0.295 127 G HA3 0.450 4.410 3.960 0.000 0.000 0.295 127 G C -2.614 172.200 174.900 -0.144 0.000 1.274 127 G CA -0.894 44.193 45.100 -0.021 0.000 0.857 127 G HN 0.551 nan 8.290 nan 0.000 0.499 128 W N -0.235 120.974 121.300 -0.153 0.000 3.032 128 W HA 0.754 5.415 4.660 0.001 0.000 0.335 128 W C 0.050 176.205 176.519 -0.608 0.000 1.154 128 W CA -0.291 56.744 57.345 -0.517 0.000 1.204 128 W CB 2.534 31.505 29.460 -0.816 0.000 1.416 128 W HN 0.920 nan 8.180 nan 0.000 0.521 129 A N 1.998 124.477 122.820 -0.569 0.000 2.318 129 A HA 0.889 5.209 4.320 0.000 0.000 0.324 129 A C -1.841 175.487 177.584 -0.426 0.000 1.170 129 A CA -0.497 51.212 52.037 -0.547 0.000 0.810 129 A CB 0.442 18.896 19.000 -0.910 0.000 1.198 129 A HN 0.641 nan 8.150 nan 0.000 0.484 130 W N 1.054 122.419 121.300 0.109 0.000 2.962 130 W HA 0.600 5.261 4.660 0.001 0.000 0.341 130 W C -0.783 176.026 176.519 0.484 0.000 1.155 130 W CA -0.741 56.800 57.345 0.327 0.000 1.165 130 W CB 1.829 31.390 29.460 0.169 0.000 1.435 130 W HN 0.522 nan 8.180 nan 0.000 0.546 131 L N 4.163 125.846 121.223 0.767 0.000 2.294 131 L HA 0.783 5.123 4.340 0.000 0.000 0.283 131 L C -0.605 176.528 176.870 0.439 0.000 1.015 131 L CA -0.920 54.296 54.840 0.627 0.000 0.831 131 L CB 0.495 42.883 42.059 0.548 0.000 1.217 131 L HN 0.346 nan 8.230 nan 0.000 0.420 132 V N 2.943 123.080 119.914 0.373 0.000 3.046 132 V HA 0.690 4.810 4.120 0.000 0.000 0.316 132 V C -1.043 175.211 176.094 0.267 0.000 1.104 132 V CA -0.994 61.451 62.300 0.241 0.000 1.006 132 V CB 1.937 33.842 31.823 0.137 0.000 1.058 132 V HN 0.751 nan 8.190 nan 0.000 0.440 133 L N 2.319 123.702 121.223 0.267 0.000 2.298 133 L HA 0.609 4.949 4.340 0.000 0.000 0.284 133 L C -0.048 176.937 176.870 0.192 0.000 1.013 133 L CA -0.209 54.796 54.840 0.275 0.000 0.824 133 L CB 1.009 43.278 42.059 0.350 0.000 1.221 133 L HN 0.806 nan 8.230 nan 0.000 0.418 134 K N 4.740 125.223 120.400 0.139 0.000 2.360 134 K HA 0.590 4.910 4.320 0.000 0.000 0.235 134 K C 0.764 177.401 176.600 0.062 0.000 1.077 134 K CA 0.342 56.682 56.287 0.090 0.000 1.035 134 K CB 0.576 33.120 32.500 0.074 0.000 1.623 134 K HN 0.929 nan 8.250 nan 0.000 0.462 135 G N 2.502 111.330 108.800 0.048 0.000 2.889 135 G HA2 -0.399 3.562 3.960 0.000 0.000 0.308 135 G HA3 -0.399 3.562 3.960 0.000 0.000 0.308 135 G C 0.536 175.448 174.900 0.019 0.000 1.248 135 G CA 0.506 45.617 45.100 0.017 0.000 0.982 135 G HN 0.651 nan 8.290 nan 0.000 0.571 136 D N 1.017 121.432 120.400 0.025 0.000 2.389 136 D HA 0.197 4.837 4.640 0.000 0.000 0.206 136 D C 0.975 177.313 176.300 0.063 0.000 1.055 136 D CA 0.740 54.760 54.000 0.032 0.000 0.856 136 D CB 0.615 41.424 40.800 0.016 0.000 0.957 136 D HN 0.589 nan 8.370 nan 0.000 0.509 137 K N 0.810 121.246 120.400 0.059 0.000 2.270 137 K HA 0.423 4.743 4.320 0.000 0.000 0.255 137 K C -0.605 176.044 176.600 0.082 0.000 0.936 137 K CA -0.680 55.635 56.287 0.046 0.000 0.809 137 K CB 2.030 34.527 32.500 -0.005 0.000 1.131 137 K HN -0.090 nan 8.250 nan 0.000 0.427 138 L N 2.568 123.831 121.223 0.068 0.000 2.395 138 L HA 0.536 4.877 4.340 0.000 0.000 0.269 138 L C -0.078 176.846 176.870 0.090 0.000 1.133 138 L CA -0.269 54.663 54.840 0.154 0.000 0.812 138 L CB 1.459 43.646 42.059 0.213 0.000 1.125 138 L HN 0.833 nan 8.230 nan 0.000 0.452 139 A N 2.456 125.465 122.820 0.315 0.000 2.606 139 A HA 0.716 5.036 4.320 0.000 0.000 0.293 139 A C -1.472 176.449 177.584 0.562 0.000 1.082 139 A CA -0.466 51.796 52.037 0.374 0.000 0.685 139 A CB 1.752 20.874 19.000 0.202 0.000 1.284 139 A HN 0.300 nan 8.150 nan 0.000 0.408 140 V N 1.517 121.776 119.914 0.575 0.000 2.398 140 V HA 0.654 4.774 4.120 0.000 0.000 0.286 140 V C -0.019 176.271 176.094 0.327 0.000 1.026 140 V CA -0.064 62.539 62.300 0.505 0.000 0.868 140 V CB 1.068 33.179 31.823 0.480 0.000 0.982 140 V HN 1.412 nan 8.190 nan 0.000 0.443 141 V N 2.282 122.385 119.914 0.314 0.000 3.181 141 V HA 1.027 5.147 4.120 0.000 0.000 0.308 141 V C -0.451 175.817 176.094 0.289 0.000 1.214 141 V CA -0.551 61.896 62.300 0.245 0.000 1.053 141 V CB 2.197 34.145 31.823 0.208 0.000 1.069 141 V HN 0.915 nan 8.190 nan 0.000 0.441 142 S N 0.389 116.234 115.700 0.242 0.000 2.627 142 S HA 0.962 5.432 4.470 0.000 0.000 0.283 142 S C -0.464 174.310 174.600 0.290 0.000 1.127 142 S CA 0.028 58.383 58.200 0.257 0.000 0.863 142 S CB 2.016 65.255 63.200 0.065 0.000 1.121 142 S HN 2.221 nan 8.310 nan 0.000 0.479 143 T N -1.216 113.552 114.554 0.357 0.000 2.896 143 T HA 0.850 5.200 4.350 0.000 0.000 0.297 143 T C -0.221 174.633 174.700 0.256 0.000 1.108 143 T CA -0.675 61.609 62.100 0.307 0.000 1.004 143 T CB 1.187 70.291 68.868 0.393 0.000 1.159 143 T HN 1.401 nan 8.240 nan 0.000 0.499 144 A N 2.111 125.042 122.820 0.185 0.000 2.293 144 A HA 0.746 5.066 4.320 0.000 0.000 0.302 144 A C 0.889 178.602 177.584 0.216 0.000 1.119 144 A CA -0.512 51.602 52.037 0.129 0.000 0.823 144 A CB -0.399 18.642 19.000 0.067 0.000 1.097 144 A HN 1.059 nan 8.150 nan 0.000 0.491 145 N N 0.023 118.818 118.700 0.159 0.000 1.194 145 N HA -0.205 4.535 4.740 0.000 0.000 0.131 145 N C 0.154 176.155 175.510 0.819 0.000 0.688 145 N CA 1.753 55.046 53.050 0.405 0.000 0.927 145 N CB -0.644 38.010 38.487 0.277 0.000 1.224 145 N HN 0.744 nan 8.380 nan 0.000 0.529 146 Q N 1.967 122.092 119.800 0.542 0.000 2.189 146 Q HA 0.259 4.599 4.340 0.000 0.000 0.221 146 Q C -0.853 175.224 176.000 0.127 0.000 0.848 146 Q CA 0.063 56.052 55.803 0.310 0.000 1.007 146 Q CB -0.140 28.626 28.738 0.046 0.000 1.116 146 Q HN 0.398 nan 8.270 nan 0.000 0.481 147 D N 0.915 121.424 120.400 0.182 0.000 2.382 147 D HA 0.124 4.764 4.640 0.000 0.000 0.240 147 D C -0.069 176.248 176.300 0.027 0.000 1.146 147 D CA 0.370 54.420 54.000 0.084 0.000 0.897 147 D CB 1.066 41.930 40.800 0.106 0.000 1.197 147 D HN -0.069 nan 8.370 nan 0.000 0.432 148 S N 0.566 116.195 115.700 -0.119 0.000 2.548 148 S HA 0.484 4.954 4.470 0.000 0.000 0.286 148 S C -2.227 172.147 174.600 -0.377 0.000 1.098 148 S CA -1.641 56.341 58.200 -0.364 0.000 0.930 148 S CB 1.824 64.766 63.200 -0.429 0.000 1.070 148 S HN -0.026 nan 8.310 nan 0.000 0.480 149 P HA 0.004 nan 4.420 nan 0.000 0.221 149 P C 1.209 178.359 177.300 -0.250 0.000 1.145 149 P CA 0.847 63.721 63.100 -0.377 0.000 0.795 149 P CB -0.012 31.405 31.700 -0.472 0.000 0.775 150 L N -2.069 118.981 121.223 -0.289 0.000 2.362 150 L HA -0.055 4.285 4.340 0.000 0.000 0.219 150 L C 2.199 179.007 176.870 -0.102 0.000 1.134 150 L CA 1.067 55.811 54.840 -0.160 0.000 0.807 150 L CB -0.692 41.268 42.059 -0.166 0.000 0.927 150 L HN 0.036 nan 8.230 nan 0.000 0.447 151 M N -0.862 118.670 119.600 -0.113 0.000 2.506 151 M HA 0.157 4.637 4.480 0.000 0.000 0.260 151 M C 0.944 177.220 176.300 -0.041 0.000 1.104 151 M CA 0.560 55.822 55.300 -0.063 0.000 1.112 151 M CB 0.022 32.588 32.600 -0.057 0.000 1.401 151 M HN 0.301 nan 8.290 nan 0.000 0.473 152 G N 0.539 109.310 108.800 -0.049 0.000 2.619 152 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 152 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 152 G C -0.176 174.712 174.900 -0.019 0.000 1.256 152 G CA -0.440 44.644 45.100 -0.027 0.000 0.826 152 G HN 0.271 nan 8.290 nan 0.000 0.619 153 E N 0.152 120.348 120.200 -0.007 0.000 2.072 153 E HA 0.121 4.471 4.350 0.000 0.000 0.191 153 E C 2.917 179.521 176.600 0.007 0.000 0.985 153 E CA 2.616 59.017 56.400 0.002 0.000 0.801 153 E CB -0.337 29.368 29.700 0.008 0.000 0.750 153 E HN 1.170 nan 8.360 nan 0.000 0.452 154 A N 0.162 122.985 122.820 0.005 0.000 1.940 154 A HA -0.173 4.147 4.320 0.000 0.000 0.219 154 A C 2.206 179.796 177.584 0.009 0.000 1.176 154 A CA 1.483 53.524 52.037 0.008 0.000 0.631 154 A CB -0.497 18.507 19.000 0.007 0.000 0.814 154 A HN 0.310 nan 8.150 nan 0.000 0.446 155 I N -0.678 119.896 120.570 0.006 0.000 2.429 155 I HA -0.106 4.064 4.170 0.000 0.000 0.247 155 I C 2.655 178.780 176.117 0.015 0.000 1.099 155 I CA 1.374 62.679 61.300 0.009 0.000 1.422 155 I CB -0.052 37.949 38.000 0.003 0.000 1.112 155 I HN 0.471 nan 8.210 nan 0.000 0.430 156 S N -0.016 115.689 115.700 0.007 0.000 2.524 156 S HA 0.172 4.642 4.470 0.000 0.000 0.216 156 S C 1.688 176.307 174.600 0.032 0.000 0.987 156 S CA 0.534 58.745 58.200 0.018 0.000 0.909 156 S CB 0.575 63.768 63.200 -0.011 0.000 0.781 156 S HN 0.590 nan 8.310 nan 0.000 0.521 157 G N 0.519 109.333 108.800 0.024 0.000 2.179 157 G HA2 0.003 3.964 3.960 0.000 0.000 0.260 157 G HA3 0.003 3.964 3.960 0.000 0.000 0.260 157 G C 0.188 175.108 174.900 0.034 0.000 0.977 157 G CA 0.051 45.170 45.100 0.032 0.000 0.641 157 G HN 1.492 nan 8.290 nan 0.000 0.533 158 A N -1.240 121.591 122.820 0.019 0.000 2.569 158 A HA 1.085 5.405 4.320 0.000 0.000 0.290 158 A C -0.023 177.546 177.584 -0.025 0.000 1.136 158 A CA 0.599 52.643 52.037 0.011 0.000 0.710 158 A CB 1.504 20.516 19.000 0.019 0.000 1.303 158 A HN 2.072 nan 8.150 nan 0.000 0.413 159 S N -1.313 114.371 115.700 -0.026 0.000 2.615 159 S HA 0.928 5.398 4.470 0.000 0.000 0.269 159 S C -0.171 174.415 174.600 -0.023 0.000 1.161 159 S CA 0.152 58.331 58.200 -0.036 0.000 0.817 159 S CB 0.865 64.062 63.200 -0.006 0.000 1.131 159 S HN 2.898 nan 8.310 nan 0.000 0.467 160 G N -0.023 108.771 108.800 -0.009 0.000 2.440 160 G HA2 0.288 4.248 3.960 0.000 0.000 0.684 160 G HA3 0.288 4.248 3.960 0.000 0.000 0.684 160 G C -1.270 173.661 174.900 0.051 0.000 1.309 160 G CA -0.641 44.486 45.100 0.045 0.000 0.931 160 G HN 1.615 nan 8.290 nan 0.000 0.612 161 F N 2.864 122.795 119.950 -0.033 0.000 2.421 161 F HA 0.619 5.147 4.527 0.001 0.000 0.358 161 F C -1.773 174.021 175.800 -0.010 0.000 1.115 161 F CA -2.567 55.409 58.000 -0.040 0.000 1.160 161 F CB 1.300 40.294 39.000 -0.009 0.000 1.123 161 F HN 0.277 nan 8.300 nan 0.000 0.508 162 P HA 0.023 nan 4.420 nan 0.000 0.267 162 P C 0.417 177.435 177.300 -0.469 0.000 1.209 162 P CA 0.148 62.981 63.100 -0.445 0.000 0.763 162 P CB 0.679 32.077 31.700 -0.504 0.000 0.816 163 I N 2.166 122.712 120.570 -0.039 0.000 2.810 163 I HA 0.215 4.385 4.170 0.000 0.000 0.262 163 I C 1.070 177.267 176.117 0.134 0.000 1.131 163 I CA 1.385 62.735 61.300 0.083 0.000 1.453 163 I CB -0.432 37.716 38.000 0.247 0.000 1.161 163 I HN 0.388 nan 8.210 nan 0.000 0.444 164 M N 0.135 119.877 119.600 0.237 0.000 2.833 164 M HA 0.565 5.045 4.480 0.000 0.000 0.270 164 M C -1.812 174.746 176.300 0.431 0.000 1.209 164 M CA -0.296 55.159 55.300 0.258 0.000 0.826 164 M CB 1.910 34.584 32.600 0.123 0.000 1.657 164 M HN 0.061 nan 8.290 nan 0.000 0.492 165 G N 1.460 110.485 108.800 0.375 0.000 2.646 165 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 165 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 165 G C -2.839 172.110 174.900 0.082 0.000 1.445 165 G CA -0.639 44.574 45.100 0.189 0.000 0.814 165 G HN 0.853 nan 8.290 nan 0.000 0.495 166 L N 0.775 121.839 121.223 -0.266 0.000 2.381 166 L HA 0.669 5.009 4.340 0.000 0.000 0.274 166 L C -0.978 175.352 176.870 -0.899 0.000 0.988 166 L CA -0.815 53.637 54.840 -0.645 0.000 0.824 166 L CB 2.004 43.440 42.059 -1.039 0.000 1.263 166 L HN 0.491 nan 8.230 nan 0.000 0.410 167 D N 3.299 122.826 120.400 -1.456 0.000 2.339 167 D HA 0.199 4.839 4.640 0.000 0.000 0.256 167 D C 0.554 176.315 176.300 -0.899 0.000 1.214 167 D CA 0.073 52.856 54.000 -2.028 0.000 0.877 167 D CB 1.199 40.633 40.800 -2.277 0.000 1.111 167 D HN 0.404 nan 8.370 nan 0.000 0.478 168 V N 1.598 121.081 119.914 -0.718 0.000 3.121 168 V HA 0.388 4.509 4.120 0.000 0.000 0.344 168 V C 0.175 176.139 176.094 -0.218 0.000 1.390 168 V CA -1.029 61.105 62.300 -0.278 0.000 1.177 168 V CB -1.146 30.527 31.823 -0.250 0.000 1.163 168 V HN 0.269 nan 8.190 nan 0.000 0.484 169 W N 1.413 122.283 121.300 -0.716 0.000 2.158 169 W HA 0.353 5.012 4.660 -0.001 0.000 0.339 169 W C 1.567 177.541 176.519 -0.909 0.000 1.294 169 W CA 0.041 56.930 57.345 -0.759 0.000 1.231 169 W CB 0.518 29.350 29.460 -1.046 0.000 1.143 169 W HN 0.252 nan 8.180 nan 0.000 0.571 170 E N 0.421 120.238 120.200 -0.637 0.000 2.209 170 E HA -0.276 4.074 4.350 0.000 0.000 0.196 170 E C 1.975 178.084 176.600 -0.819 0.000 0.993 170 E CA 1.524 57.349 56.400 -0.959 0.000 0.819 170 E CB -0.210 29.124 29.700 -0.611 0.000 0.745 170 E HN 0.612 nan 8.360 nan 0.000 0.477 171 H N -0.947 117.849 119.070 -0.455 0.000 2.518 171 H HA 0.108 4.664 4.556 -0.000 0.000 0.289 171 H C 1.744 176.709 175.328 -0.605 0.000 1.051 171 H CA 0.820 56.587 56.048 -0.469 0.000 1.280 171 H CB 0.009 29.409 29.762 -0.603 0.000 1.380 171 H HN 0.114 nan 8.280 nan 0.000 0.566 172 A N 0.939 123.331 122.820 -0.714 0.000 2.119 172 A HA -0.051 4.270 4.320 0.000 0.000 0.216 172 A C 1.254 178.515 177.584 -0.537 0.000 1.152 172 A CA 0.827 52.521 52.037 -0.572 0.000 0.708 172 A CB -0.533 18.164 19.000 -0.504 0.000 0.805 172 A HN 0.757 nan 8.150 nan 0.000 0.460 173 Y N -7.386 112.564 120.300 -0.584 0.000 2.795 173 Y HA 0.389 4.939 4.550 -0.001 0.000 0.274 173 Y C 1.160 177.011 175.900 -0.082 0.000 1.035 173 Y CA -0.916 56.885 58.100 -0.498 0.000 1.252 173 Y CB -0.494 37.197 38.460 -1.282 0.000 1.399 173 Y HN 0.003 nan 8.280 nan 0.000 0.579 174 Y N 1.453 121.540 120.300 -0.354 0.000 2.242 174 Y HA -0.076 4.475 4.550 0.002 0.000 0.291 174 Y C 2.069 177.946 175.900 -0.039 0.000 1.137 174 Y CA 1.924 59.923 58.100 -0.168 0.000 1.181 174 Y CB -0.056 38.242 38.460 -0.269 0.000 0.989 174 Y HN 0.228 nan 8.280 nan 0.000 0.527 175 L N -0.035 121.217 121.223 0.048 0.000 2.012 175 L HA -0.288 4.053 4.340 0.000 0.000 0.210 175 L C 2.469 179.294 176.870 -0.075 0.000 1.073 175 L CA 2.177 57.022 54.840 0.009 0.000 0.748 175 L CB -0.453 41.617 42.059 0.019 0.000 0.891 175 L HN 0.163 nan 8.230 nan 0.000 0.431 176 K N -0.375 119.959 120.400 -0.110 0.000 2.168 176 K HA -0.029 4.292 4.320 0.000 0.000 0.201 176 K C 1.785 178.122 176.600 -0.437 0.000 1.049 176 K CA 0.807 56.897 56.287 -0.328 0.000 0.974 176 K CB 0.103 32.278 32.500 -0.541 0.000 0.792 176 K HN 0.121 nan 8.250 nan 0.000 0.463 177 F N 1.169 121.075 119.950 -0.073 0.000 2.731 177 F HA 0.217 4.746 4.527 0.003 0.000 0.298 177 F C 0.757 176.426 175.800 -0.218 0.000 1.106 177 F CA -0.531 57.420 58.000 -0.081 0.000 1.329 177 F CB 0.204 39.198 39.000 -0.010 0.000 1.100 177 F HN 0.005 nan 8.300 nan 0.000 0.592 178 Q N 0.590 120.181 119.800 -0.347 0.000 1.669 178 Q HA -0.402 3.938 4.340 0.000 0.000 0.383 178 Q C 1.321 176.976 176.000 -0.574 0.000 0.879 178 Q CA 2.125 57.217 55.803 -1.184 0.000 0.787 178 Q CB -1.214 27.108 28.738 -0.692 0.000 3.896 178 Q HN 0.561 nan 8.270 nan 0.000 0.687 179 N N -0.042 118.514 118.700 -0.240 0.000 2.520 179 N HA -0.080 4.660 4.740 0.000 0.000 0.185 179 N C 0.124 175.670 175.510 0.059 0.000 1.068 179 N CA 0.953 54.056 53.050 0.089 0.000 0.911 179 N CB -0.059 38.482 38.487 0.090 0.000 0.961 179 N HN 0.244 nan 8.380 nan 0.000 0.446 180 R N 0.972 121.485 120.500 0.022 0.000 4.886 180 R HA 0.061 4.401 4.340 0.000 0.000 0.181 180 R C 1.197 177.406 176.300 -0.151 0.000 1.989 180 R CA -0.188 55.911 56.100 -0.002 0.000 1.623 180 R CB -0.139 30.209 30.300 0.080 0.000 1.383 180 R HN 0.428 nan 8.270 nan 0.000 0.847 181 R N 1.445 121.754 120.500 -0.317 0.000 2.117 181 R HA -0.102 4.239 4.340 0.000 0.000 0.243 181 R C -0.969 175.089 176.300 -0.404 0.000 1.143 181 R CA 1.362 57.048 56.100 -0.689 0.000 0.968 181 R CB -0.777 29.149 30.300 -0.623 0.000 0.863 181 R HN 0.197 nan 8.270 nan 0.000 0.444 182 P HA -0.090 nan 4.420 nan 0.000 0.217 182 P C 0.286 177.517 177.300 -0.115 0.000 1.150 182 P CA 1.366 64.382 63.100 -0.139 0.000 0.832 182 P CB -0.025 31.636 31.700 -0.065 0.000 0.787 183 D N -1.917 118.435 120.400 -0.081 0.000 2.144 183 D HA -0.175 4.465 4.640 0.000 0.000 0.200 183 D C 1.824 178.036 176.300 -0.147 0.000 0.978 183 D CA 1.039 55.053 54.000 0.024 0.000 0.833 183 D CB -0.899 40.043 40.800 0.237 0.000 0.961 183 D HN 0.195 nan 8.370 nan 0.000 0.470 184 Y N 1.344 121.170 120.300 -0.790 0.000 2.200 184 Y HA -0.117 4.433 4.550 -0.001 0.000 0.290 184 Y C 2.072 177.705 175.900 -0.445 0.000 1.137 184 Y CA 1.107 58.491 58.100 -1.193 0.000 1.163 184 Y CB -0.480 37.089 38.460 -1.486 0.000 0.988 184 Y HN -0.106 nan 8.280 nan 0.000 0.518 185 I N 0.247 120.520 120.570 -0.495 0.000 2.226 185 I HA -0.313 3.857 4.170 0.000 0.000 0.245 185 I C 2.314 178.258 176.117 -0.287 0.000 1.100 185 I CA 1.644 62.674 61.300 -0.450 0.000 1.374 185 I CB -0.337 37.484 38.000 -0.297 0.000 1.057 185 I HN 0.129 nan 8.210 nan 0.000 0.413 186 K N 0.359 120.697 120.400 -0.103 0.000 2.057 186 K HA -0.152 4.168 4.320 0.000 0.000 0.206 186 K C 2.076 178.715 176.600 0.064 0.000 1.050 186 K CA 1.065 57.400 56.287 0.080 0.000 0.935 186 K CB -0.030 32.546 32.500 0.127 0.000 0.715 186 K HN 0.178 nan 8.250 nan 0.000 0.439 187 E N 0.141 120.377 120.200 0.060 0.000 2.153 187 E HA -0.188 4.162 4.350 0.000 0.000 0.194 187 E C 1.761 178.328 176.600 -0.055 0.000 0.988 187 E CA 0.739 57.212 56.400 0.122 0.000 0.811 187 E CB -0.181 29.771 29.700 0.420 0.000 0.746 187 E HN 0.250 nan 8.360 nan 0.000 0.466 188 F N 0.300 120.074 119.950 -0.294 0.000 2.154 188 F HA -0.216 4.311 4.527 -0.001 0.000 0.301 188 F C 1.781 177.293 175.800 -0.479 0.000 1.087 188 F CA 1.385 59.102 58.000 -0.471 0.000 1.274 188 F CB -0.671 37.970 39.000 -0.597 0.000 1.009 188 F HN 0.028 nan 8.300 nan 0.000 0.485 189 W N 0.603 121.715 121.300 -0.313 0.000 2.364 189 W HA -0.224 4.435 4.660 -0.001 0.000 0.281 189 W C 2.065 178.348 176.519 -0.393 0.000 1.219 189 W CA 0.679 57.809 57.345 -0.360 0.000 1.220 189 W CB -0.506 28.875 29.460 -0.131 0.000 1.127 189 W HN -0.016 nan 8.180 nan 0.000 0.556 190 N N -0.075 118.459 118.700 -0.277 0.000 2.409 190 N HA -0.084 4.656 4.740 0.000 0.000 0.179 190 N C 1.487 176.687 175.510 -0.517 0.000 1.032 190 N CA 1.696 54.459 53.050 -0.479 0.000 0.898 190 N CB -0.169 37.688 38.487 -1.049 0.000 0.971 190 N HN 0.237 nan 8.380 nan 0.000 0.441 191 V N -2.820 116.725 119.914 -0.614 0.000 3.477 191 V HA 0.300 4.420 4.120 0.000 0.000 0.297 191 V C 0.713 176.419 176.094 -0.646 0.000 1.433 191 V CA -0.445 61.504 62.300 -0.585 0.000 1.052 191 V CB 0.011 31.404 31.823 -0.716 0.000 0.895 191 V HN -0.129 nan 8.190 nan 0.000 0.438 192 V N 3.281 122.642 119.914 -0.921 0.000 2.529 192 V HA 0.314 4.434 4.120 0.000 0.000 0.292 192 V C 0.461 176.043 176.094 -0.854 0.000 1.028 192 V CA 0.180 61.835 62.300 -1.075 0.000 1.074 192 V CB 0.729 31.557 31.823 -1.658 0.000 0.958 192 V HN 0.653 nan 8.190 nan 0.000 0.481 193 N N 6.615 124.987 118.700 -0.546 0.000 2.421 193 N HA 0.105 4.845 4.740 0.000 0.000 0.260 193 N C 0.474 175.814 175.510 -0.284 0.000 1.173 193 N CA 0.134 52.994 53.050 -0.316 0.000 0.960 193 N CB 0.023 38.435 38.487 -0.125 0.000 1.273 193 N HN 0.841 nan 8.380 nan 0.000 0.497 194 W N 1.602 122.871 121.300 -0.051 0.000 2.465 194 W HA -0.049 4.611 4.660 -0.000 0.000 0.268 194 W C 1.406 177.923 176.519 -0.004 0.000 1.242 194 W CA -0.234 57.090 57.345 -0.036 0.000 1.248 194 W CB 0.384 29.809 29.460 -0.058 0.000 1.118 194 W HN 0.425 nan 8.180 nan 0.000 0.587 195 D N 0.169 120.677 120.400 0.180 0.000 2.117 195 D HA -0.192 4.448 4.640 0.000 0.000 0.198 195 D C 1.825 178.199 176.300 0.125 0.000 0.982 195 D CA 1.533 55.614 54.000 0.135 0.000 0.828 195 D CB -0.495 40.361 40.800 0.093 0.000 0.967 195 D HN 0.160 nan 8.370 nan 0.000 0.464 196 E N 0.914 121.171 120.200 0.095 0.000 2.107 196 E HA -0.029 4.321 4.350 0.000 0.000 0.191 196 E C 1.874 178.552 176.600 0.130 0.000 0.982 196 E CA 1.160 57.620 56.400 0.099 0.000 0.809 196 E CB -0.235 29.509 29.700 0.074 0.000 0.756 196 E HN 0.137 nan 8.360 nan 0.000 0.459 197 A N 0.880 123.779 122.820 0.132 0.000 1.902 197 A HA -0.074 4.246 4.320 0.000 0.000 0.217 197 A C 2.452 180.193 177.584 0.262 0.000 1.181 197 A CA 2.082 54.232 52.037 0.190 0.000 0.623 197 A CB -1.068 18.064 19.000 0.219 0.000 0.818 197 A HN 0.387 nan 8.150 nan 0.000 0.443 198 A N -0.179 122.791 122.820 0.250 0.000 1.902 198 A HA 0.161 4.481 4.320 0.000 0.000 0.217 198 A C 2.508 180.245 177.584 0.255 0.000 1.181 198 A CA 2.095 54.283 52.037 0.251 0.000 0.623 198 A CB -1.020 18.091 19.000 0.184 0.000 0.818 198 A HN 1.068 nan 8.150 nan 0.000 0.443 199 A N -0.066 122.871 122.820 0.195 0.000 1.902 199 A HA -0.188 4.133 4.320 0.000 0.000 0.217 199 A C 2.256 179.957 177.584 0.195 0.000 1.181 199 A CA 1.616 53.752 52.037 0.164 0.000 0.623 199 A CB -0.469 18.610 19.000 0.131 0.000 0.818 199 A HN 0.563 nan 8.150 nan 0.000 0.443 200 R N -2.156 118.490 120.500 0.243 0.000 2.092 200 R HA -0.056 4.284 4.340 0.000 0.000 0.231 200 R C 1.968 178.515 176.300 0.410 0.000 1.119 200 R CA 1.387 57.689 56.100 0.338 0.000 0.970 200 R CB -0.445 30.023 30.300 0.281 0.000 0.864 200 R HN 0.580 nan 8.270 nan 0.000 0.440 201 F N 1.515 121.599 119.950 0.224 0.000 2.234 201 F HA -0.082 4.445 4.527 0.001 0.000 0.299 201 F C 2.150 178.025 175.800 0.124 0.000 1.087 201 F CA 1.060 59.174 58.000 0.190 0.000 1.340 201 F CB -0.176 38.910 39.000 0.143 0.000 1.031 201 F HN -0.042 nan 8.300 nan 0.000 0.500 202 A N 0.160 123.020 122.820 0.066 0.000 1.897 202 A HA 0.076 4.396 4.320 0.000 0.000 0.215 202 A C 2.400 179.926 177.584 -0.096 0.000 1.181 202 A CA 1.407 53.416 52.037 -0.047 0.000 0.620 202 A CB -1.427 17.608 19.000 0.058 0.000 0.821 202 A HN 0.429 nan 8.150 nan 0.000 0.443 203 A N -0.881 121.922 122.820 -0.027 0.000 1.898 203 A HA -0.006 4.315 4.320 0.000 0.000 0.216 203 A C 1.433 178.883 177.584 -0.223 0.000 1.181 203 A CA 1.683 53.674 52.037 -0.076 0.000 0.620 203 A CB -0.362 18.640 19.000 0.003 0.000 0.819 203 A HN 0.523 nan 8.150 nan 0.000 0.442 204 K N -2.197 118.037 120.400 -0.277 0.000 3.426 204 K HA -0.233 4.087 4.320 0.000 0.000 0.315 204 K C 0.164 176.113 176.600 -1.084 0.000 1.293 204 K CA 1.756 57.720 56.287 -0.539 0.000 0.955 204 K CB -1.453 30.832 32.500 -0.359 0.000 1.238 204 K HN 0.618 nan 8.250 nan 0.000 0.441 205 K N 0.000 119.789 120.400 -1.019 0.000 2.780 205 K HA 0.000 4.320 4.320 0.000 0.000 0.191 205 K CA 0.000 55.801 56.287 -0.810 0.000 0.838 205 K CB 0.000 32.284 32.500 -0.360 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543