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 2cdy_1_D DATA FIRST_RESID -1 DATA SEQUENCE LXAYTLPQLP YAYDALEPHI DARTMEIHHT KHHQTYVDNA NKALEGTEFA DATA SEQUENCE DLPVEQLIQQ LDRVPADKKG ALRNNAGGHA NHSMFWQIMG QGQXXXXANQ DATA SEQUENCE PSGELLDAIN SAFGSFDAFK QKFEDAAKTR FGSGWAWLVV KDGKLDVVST DATA SEQUENCE ANQDNPLMGE AIAGVSGTPI LGVDVWEHAY YLNYQNRRPD YLAAFWNVVN DATA SEQUENCE WDEVSKRYAA AK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.879 176.870 0.015 0.000 1.165 -1 L CA 0.000 54.864 54.840 0.041 0.000 0.813 -1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 2 Y N -0.066 120.246 120.300 0.020 0.000 3.012 2 Y HA -0.118 4.431 4.550 -0.001 0.000 0.397 2 Y C 1.242 177.093 175.900 -0.081 0.000 1.071 2 Y CA 1.506 59.594 58.100 -0.019 0.000 1.462 2 Y CB -1.041 37.340 38.460 -0.131 0.000 1.039 2 Y HN 1.092 nan 8.280 nan 0.000 0.525 3 T N 0.096 114.713 114.554 0.105 0.000 2.930 3 T HA 0.629 4.978 4.350 -0.001 0.000 0.290 3 T C -0.528 174.143 174.700 -0.049 0.000 1.052 3 T CA -1.293 60.812 62.100 0.008 0.000 1.017 3 T CB 2.267 71.156 68.868 0.034 0.000 1.137 3 T HN 0.508 nan 8.240 nan 0.000 0.511 4 L N 3.627 124.782 121.223 -0.114 0.000 2.500 4 L HA 0.368 4.708 4.340 -0.001 0.000 0.272 4 L C -2.044 174.828 176.870 0.003 0.000 1.149 4 L CA -1.366 53.363 54.840 -0.185 0.000 0.897 4 L CB -0.177 41.711 42.059 -0.284 0.000 1.178 4 L HN 0.507 nan 8.230 nan 0.000 0.473 5 P HA 0.208 nan 4.420 nan 0.000 0.275 5 P C -0.752 176.664 177.300 0.192 0.000 1.227 5 P CA -0.222 62.995 63.100 0.195 0.000 0.781 5 P CB 0.517 32.395 31.700 0.298 0.000 0.906 6 Q N 2.931 122.777 119.800 0.076 0.000 2.395 6 Q HA 0.167 4.506 4.340 -0.001 0.000 0.271 6 Q C 0.341 176.225 176.000 -0.194 0.000 1.026 6 Q CA -0.059 55.724 55.803 -0.032 0.000 0.900 6 Q CB -0.428 28.271 28.738 -0.064 0.000 1.266 6 Q HN 0.545 nan 8.270 nan 0.000 0.430 7 L N 2.405 123.331 121.223 -0.495 0.000 2.452 7 L HA 0.178 4.517 4.340 -0.001 0.000 0.267 7 L C -1.128 175.385 176.870 -0.596 0.000 1.188 7 L CA -1.464 52.943 54.840 -0.721 0.000 0.821 7 L CB 0.903 42.347 42.059 -1.025 0.000 1.102 7 L HN 0.692 nan 8.230 nan 0.000 0.470 8 P HA 0.019 nan 4.420 nan 0.000 0.245 8 P C -1.224 175.886 177.300 -0.316 0.000 1.212 8 P CA 0.760 63.611 63.100 -0.414 0.000 0.774 8 P CB 0.011 31.597 31.700 -0.191 0.000 0.999 9 Y N -3.946 116.281 120.300 -0.122 0.000 2.725 9 Y HA 0.730 5.279 4.550 -0.001 0.000 0.333 9 Y C -0.409 175.375 175.900 -0.194 0.000 1.242 9 Y CA -2.343 55.689 58.100 -0.113 0.000 1.059 9 Y CB 0.199 38.623 38.460 -0.060 0.000 1.306 9 Y HN -0.216 nan 8.280 nan 0.000 0.454 10 A N 0.202 123.067 122.820 0.075 0.000 2.366 10 A HA 0.331 4.650 4.320 -0.001 0.000 0.249 10 A C -0.105 177.507 177.584 0.048 0.000 1.084 10 A CA -0.332 51.667 52.037 -0.063 0.000 0.794 10 A CB -0.192 18.799 19.000 -0.015 0.000 1.034 10 A HN 0.811 nan 8.150 nan 0.000 0.491 11 Y N 0.443 120.781 120.300 0.064 0.000 2.256 11 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 11 Y C 1.978 177.930 175.900 0.085 0.000 1.155 11 Y CA 2.058 60.200 58.100 0.070 0.000 1.203 11 Y CB -0.238 38.245 38.460 0.038 0.000 0.980 11 Y HN 0.777 nan 8.280 nan 0.000 0.530 12 D N -0.999 119.524 120.400 0.205 0.000 2.328 12 D HA 0.119 4.758 4.640 -0.001 0.000 0.221 12 D C 1.625 177.973 176.300 0.080 0.000 1.072 12 D CA 0.666 54.742 54.000 0.127 0.000 0.850 12 D CB -0.426 40.430 40.800 0.094 0.000 0.922 12 D HN 0.179 nan 8.370 nan 0.000 0.516 13 A N 0.242 123.108 122.820 0.076 0.000 2.119 13 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 13 A C 1.955 179.511 177.584 -0.046 0.000 1.153 13 A CA 0.362 52.406 52.037 0.011 0.000 0.692 13 A CB -0.398 18.612 19.000 0.017 0.000 0.799 13 A HN 0.349 nan 8.150 nan 0.000 0.458 14 L N -0.073 121.137 121.223 -0.022 0.000 2.667 14 L HA 0.146 4.485 4.340 -0.001 0.000 0.232 14 L C -0.011 176.915 176.870 0.094 0.000 1.138 14 L CA -0.319 54.531 54.840 0.016 0.000 0.921 14 L CB -0.086 41.977 42.059 0.006 0.000 1.180 14 L HN 0.247 nan 8.230 nan 0.000 0.487 15 E N 2.100 122.320 120.200 0.033 0.000 2.398 15 E HA 0.041 4.390 4.350 -0.001 0.000 0.263 15 E C -1.466 175.016 176.600 -0.197 0.000 1.046 15 E CA -1.056 55.323 56.400 -0.035 0.000 0.908 15 E CB 0.877 30.567 29.700 -0.017 0.000 0.963 15 E HN 0.025 nan 8.360 nan 0.000 0.431 16 P HA 0.032 nan 4.420 nan 0.000 0.257 16 P C 0.588 177.824 177.300 -0.107 0.000 1.281 16 P CA 0.496 63.471 63.100 -0.210 0.000 0.826 16 P CB 0.278 31.863 31.700 -0.192 0.000 1.237 17 H N 0.385 119.540 119.070 0.142 0.000 2.363 17 H HA 0.149 4.704 4.556 -0.002 0.000 0.301 17 H C 1.027 176.563 175.328 0.347 0.000 1.074 17 H CA 0.866 57.052 56.048 0.230 0.000 1.354 17 H CB 0.160 30.009 29.762 0.145 0.000 1.397 17 H HN 0.215 nan 8.280 nan 0.000 0.516 18 I N 3.124 123.919 120.570 0.374 0.000 2.466 18 I HA 0.048 4.217 4.170 -0.001 0.000 0.289 18 I C -0.348 175.904 176.117 0.224 0.000 1.026 18 I CA -1.014 60.508 61.300 0.370 0.000 1.078 18 I CB 2.266 40.522 38.000 0.427 0.000 1.249 18 I HN 0.083 nan 8.210 nan 0.000 0.429 19 D N 5.772 126.274 120.400 0.169 0.000 2.399 19 D HA 0.067 4.706 4.640 -0.001 0.000 0.241 19 D C 0.978 177.356 176.300 0.129 0.000 1.133 19 D CA -0.309 53.750 54.000 0.099 0.000 0.890 19 D CB 1.820 42.644 40.800 0.040 0.000 1.201 19 D HN 0.608 nan 8.370 nan 0.000 0.432 20 A N 3.046 125.928 122.820 0.103 0.000 1.908 20 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 20 A C 2.264 179.881 177.584 0.056 0.000 1.181 20 A CA 1.819 53.926 52.037 0.118 0.000 0.627 20 A CB -0.621 18.444 19.000 0.107 0.000 0.818 20 A HN 0.740 nan 8.150 nan 0.000 0.445 21 R N -1.028 119.492 120.500 0.034 0.000 2.081 21 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 21 R C 2.169 178.481 176.300 0.021 0.000 1.131 21 R CA 2.012 58.112 56.100 -0.001 0.000 0.960 21 R CB -0.530 29.774 30.300 0.008 0.000 0.856 21 R HN 0.513 nan 8.270 nan 0.000 0.436 22 T N 1.227 115.832 114.554 0.085 0.000 2.701 22 T HA -0.125 4.224 4.350 -0.001 0.000 0.263 22 T C 1.855 176.699 174.700 0.240 0.000 1.040 22 T CA 1.360 63.554 62.100 0.156 0.000 1.147 22 T CB -0.079 68.901 68.868 0.187 0.000 0.865 22 T HN 0.134 nan 8.240 nan 0.000 0.426 23 M N 1.194 120.943 119.600 0.247 0.000 2.089 23 M HA -0.148 4.331 4.480 -0.001 0.000 0.257 23 M C 2.308 178.633 176.300 0.042 0.000 1.071 23 M CA 1.650 57.119 55.300 0.283 0.000 1.096 23 M CB -1.150 31.649 32.600 0.332 0.000 1.330 23 M HN 0.402 nan 8.290 nan 0.000 0.403 24 E N 0.249 120.251 120.200 -0.330 0.000 2.072 24 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 24 E C 2.068 178.535 176.600 -0.222 0.000 0.985 24 E CA 0.968 56.906 56.400 -0.770 0.000 0.801 24 E CB 0.008 29.155 29.700 -0.922 0.000 0.750 24 E HN 0.487 nan 8.360 nan 0.000 0.452 25 I N 0.217 120.757 120.570 -0.051 0.000 2.202 25 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 25 I C 2.577 178.824 176.117 0.216 0.000 1.091 25 I CA 1.464 62.788 61.300 0.040 0.000 1.368 25 I CB -0.475 37.562 38.000 0.062 0.000 1.058 25 I HN 0.304 nan 8.210 nan 0.000 0.410 26 H N -0.678 118.536 119.070 0.240 0.000 2.353 26 H HA -0.291 4.264 4.556 -0.002 0.000 0.298 26 H C 2.369 177.981 175.328 0.472 0.000 1.103 26 H CA 1.967 58.257 56.048 0.403 0.000 1.293 26 H CB 0.182 30.276 29.762 0.555 0.000 1.372 26 H HN 0.354 nan 8.280 nan 0.000 0.501 27 H N -0.366 118.858 119.070 0.256 0.000 2.294 27 H HA -0.071 4.484 4.556 -0.001 0.000 0.306 27 H C 2.518 177.903 175.328 0.095 0.000 1.065 27 H CA 2.416 58.519 56.048 0.092 0.000 1.343 27 H CB -0.434 29.218 29.762 -0.185 0.000 1.396 27 H HN 0.371 nan 8.280 nan 0.000 0.506 28 T N -1.807 112.713 114.554 -0.055 0.000 3.055 28 T HA 0.050 4.399 4.350 -0.001 0.000 0.265 28 T C 1.496 176.108 174.700 -0.147 0.000 1.111 28 T CA 0.541 62.545 62.100 -0.160 0.000 1.118 28 T CB 0.193 69.016 68.868 -0.075 0.000 0.909 28 T HN 0.129 nan 8.240 nan 0.000 0.501 29 K N 0.153 120.476 120.400 -0.128 0.000 2.266 29 K HA 0.230 4.550 4.320 -0.001 0.000 0.209 29 K C 2.327 178.746 176.600 -0.302 0.000 1.065 29 K CA 0.582 56.728 56.287 -0.235 0.000 0.946 29 K CB -0.588 31.722 32.500 -0.316 0.000 1.069 29 K HN 0.370 nan 8.250 nan 0.000 0.472 30 H N 0.508 119.480 119.070 -0.163 0.000 2.299 30 H HA -0.069 4.486 4.556 -0.001 0.000 0.302 30 H C 2.179 177.311 175.328 -0.327 0.000 1.078 30 H CA 1.608 57.460 56.048 -0.328 0.000 1.323 30 H CB -0.163 29.391 29.762 -0.347 0.000 1.381 30 H HN 0.417 nan 8.280 nan 0.000 0.498 31 H N 0.367 119.401 119.070 -0.061 0.000 2.357 31 H HA -0.144 4.412 4.556 -0.001 0.000 0.301 31 H C 2.450 177.768 175.328 -0.017 0.000 1.082 31 H CA 1.011 57.078 56.048 0.031 0.000 1.342 31 H CB 0.486 30.414 29.762 0.276 0.000 1.389 31 H HN 0.161 nan 8.280 nan 0.000 0.511 32 Q N 0.356 120.103 119.800 -0.088 0.000 2.112 32 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 32 Q C 2.201 178.125 176.000 -0.126 0.000 0.987 32 Q CA 2.488 58.191 55.803 -0.167 0.000 0.858 32 Q CB -0.446 28.181 28.738 -0.185 0.000 0.905 32 Q HN 0.382 nan 8.270 nan 0.000 0.420 33 T N -0.201 114.238 114.554 -0.191 0.000 2.788 33 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 33 T C 1.144 175.775 174.700 -0.115 0.000 1.044 33 T CA 1.462 63.436 62.100 -0.211 0.000 1.139 33 T CB -0.405 68.260 68.868 -0.338 0.000 0.867 33 T HN 0.326 nan 8.240 nan 0.000 0.454 34 Y N 1.074 121.404 120.300 0.049 0.000 2.200 34 Y HA -0.050 4.499 4.550 -0.001 0.000 0.290 34 Y C 2.583 178.539 175.900 0.093 0.000 1.137 34 Y CA -0.317 57.844 58.100 0.101 0.000 1.163 34 Y CB -1.244 37.315 38.460 0.164 0.000 0.988 34 Y HN -0.000 nan 8.280 nan 0.000 0.518 35 V N 0.386 120.407 119.914 0.178 0.000 2.252 35 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 35 V C 1.976 178.097 176.094 0.045 0.000 1.056 35 V CA 2.266 64.558 62.300 -0.012 0.000 1.022 35 V CB -0.648 31.067 31.823 -0.180 0.000 0.641 35 V HN 0.311 nan 8.190 nan 0.000 0.445 36 D N 0.182 120.589 120.400 0.012 0.000 2.092 36 D HA -0.141 4.498 4.640 -0.001 0.000 0.193 36 D C 2.068 178.390 176.300 0.037 0.000 0.994 36 D CA 1.405 55.408 54.000 0.004 0.000 0.828 36 D CB -0.518 40.265 40.800 -0.028 0.000 0.963 36 D HN 0.369 nan 8.370 nan 0.000 0.450 37 N N 0.409 119.149 118.700 0.066 0.000 2.270 37 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 37 N C 1.667 177.247 175.510 0.116 0.000 1.016 37 N CA 1.040 54.142 53.050 0.087 0.000 0.870 37 N CB -0.337 38.216 38.487 0.110 0.000 0.979 37 N HN 0.124 nan 8.380 nan 0.000 0.431 38 A N 1.564 124.486 122.820 0.171 0.000 1.877 38 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 38 A C 2.055 179.703 177.584 0.106 0.000 1.186 38 A CA 1.416 53.577 52.037 0.206 0.000 0.620 38 A CB -0.530 18.699 19.000 0.382 0.000 0.822 38 A HN 0.213 nan 8.150 nan 0.000 0.443 39 N N -0.207 118.531 118.700 0.063 0.000 2.166 39 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 39 N C 1.664 177.162 175.510 -0.019 0.000 1.019 39 N CA 1.670 54.697 53.050 -0.038 0.000 0.856 39 N CB -0.326 38.140 38.487 -0.035 0.000 0.993 39 N HN 0.487 nan 8.380 nan 0.000 0.426 40 K N 1.277 121.684 120.400 0.011 0.000 2.032 40 K HA 0.018 4.337 4.320 -0.001 0.000 0.209 40 K C 1.770 178.382 176.600 0.020 0.000 1.048 40 K CA 1.501 57.796 56.287 0.013 0.000 0.927 40 K CB -0.658 31.855 32.500 0.022 0.000 0.712 40 K HN 0.125 nan 8.250 nan 0.000 0.441 41 A N 0.166 123.008 122.820 0.036 0.000 1.969 41 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 41 A C 2.121 179.725 177.584 0.034 0.000 1.169 41 A CA 1.313 53.375 52.037 0.041 0.000 0.635 41 A CB -0.520 18.515 19.000 0.059 0.000 0.810 41 A HN 0.325 nan 8.150 nan 0.000 0.445 42 L N -0.272 120.961 121.223 0.016 0.000 2.395 42 L HA -0.007 4.332 4.340 -0.001 0.000 0.218 42 L C 0.502 177.377 176.870 0.007 0.000 1.130 42 L CA 0.016 54.862 54.840 0.009 0.000 0.826 42 L CB -0.281 41.738 42.059 -0.068 0.000 0.941 42 L HN 0.384 nan 8.230 nan 0.000 0.451 43 E N 0.703 120.902 120.200 -0.003 0.000 2.480 43 E HA 0.081 4.431 4.350 -0.001 0.000 0.258 43 E C 0.929 177.536 176.600 0.012 0.000 0.984 43 E CA 0.641 57.038 56.400 -0.004 0.000 0.930 43 E CB 0.274 29.971 29.700 -0.004 0.000 0.936 43 E HN 0.339 nan 8.360 nan 0.000 0.466 44 G N 3.019 111.824 108.800 0.008 0.000 2.160 44 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 44 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 44 G C 0.252 175.171 174.900 0.032 0.000 1.022 44 G CA 0.517 45.625 45.100 0.014 0.000 0.741 44 G HN 0.641 nan 8.290 nan 0.000 0.508 45 T N -3.865 110.717 114.554 0.045 0.000 2.926 45 T HA 0.706 5.055 4.350 -0.001 0.000 0.289 45 T C 0.576 175.291 174.700 0.026 0.000 1.054 45 T CA -0.375 61.782 62.100 0.095 0.000 1.015 45 T CB 2.016 71.011 68.868 0.211 0.000 1.167 45 T HN -0.129 nan 8.240 nan 0.000 0.526 46 E N -0.005 120.160 120.200 -0.058 0.000 2.494 46 E HA 0.189 4.538 4.350 -0.001 0.000 0.193 46 E C -0.071 176.225 176.600 -0.506 0.000 1.074 46 E CA 0.195 56.395 56.400 -0.333 0.000 0.867 46 E CB -0.290 29.097 29.700 -0.522 0.000 0.924 46 E HN 0.708 nan 8.360 nan 0.000 0.502 47 F N -0.707 119.239 119.950 -0.007 0.000 2.661 47 F HA 0.316 4.842 4.527 -0.001 0.000 0.306 47 F C 1.780 177.568 175.800 -0.019 0.000 1.094 47 F CA -0.196 57.804 58.000 0.001 0.000 1.254 47 F CB 0.291 39.300 39.000 0.015 0.000 1.040 47 F HN -0.051 nan 8.300 nan 0.000 0.562 48 A N -0.612 122.244 122.820 0.060 0.000 2.209 48 A HA -0.062 4.257 4.320 -0.001 0.000 0.212 48 A C 1.731 179.291 177.584 -0.041 0.000 1.158 48 A CA 1.312 53.327 52.037 -0.037 0.000 0.742 48 A CB -0.337 18.627 19.000 -0.061 0.000 0.790 48 A HN 0.221 nan 8.150 nan 0.000 0.472 49 D N -0.656 119.748 120.400 0.006 0.000 2.379 49 D HA 0.171 4.810 4.640 -0.001 0.000 0.208 49 D C 0.276 176.622 176.300 0.076 0.000 1.065 49 D CA 0.001 54.016 54.000 0.024 0.000 0.848 49 D CB 0.231 41.032 40.800 0.002 0.000 0.949 49 D HN 0.349 nan 8.370 nan 0.000 0.509 50 L N 2.419 123.712 121.223 0.117 0.000 2.456 50 L HA 0.161 4.501 4.340 -0.001 0.000 0.272 50 L C -1.993 175.009 176.870 0.220 0.000 1.189 50 L CA -1.478 53.457 54.840 0.158 0.000 0.846 50 L CB -0.004 42.176 42.059 0.201 0.000 1.111 50 L HN -0.282 nan 8.230 nan 0.000 0.475 51 P HA -0.063 nan 4.420 nan 0.000 0.267 51 P C 0.689 178.092 177.300 0.172 0.000 1.200 51 P CA -0.097 63.107 63.100 0.173 0.000 0.772 51 P CB 0.805 32.558 31.700 0.089 0.000 0.855 52 V N 2.434 122.406 119.914 0.097 0.000 2.407 52 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 52 V C 1.555 177.629 176.094 -0.034 0.000 1.055 52 V CA 2.166 64.461 62.300 -0.009 0.000 1.049 52 V CB -0.922 30.656 31.823 -0.408 0.000 0.662 52 V HN 0.523 nan 8.190 nan 0.000 0.455 53 E N -0.513 119.650 120.200 -0.062 0.000 2.204 53 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 53 E C 2.195 178.776 176.600 -0.032 0.000 0.989 53 E CA 0.943 57.299 56.400 -0.074 0.000 0.824 53 E CB -0.280 29.375 29.700 -0.075 0.000 0.756 53 E HN 0.563 nan 8.360 nan 0.000 0.477 54 Q N -0.031 119.778 119.800 0.016 0.000 2.123 54 Q HA 0.031 4.370 4.340 -0.001 0.000 0.196 54 Q C 2.285 178.318 176.000 0.054 0.000 0.958 54 Q CA 0.524 56.349 55.803 0.037 0.000 0.841 54 Q CB -0.419 28.358 28.738 0.064 0.000 0.915 54 Q HN 0.298 nan 8.270 nan 0.000 0.455 55 L N 1.829 123.106 121.223 0.091 0.000 2.042 55 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 55 L C 2.136 179.011 176.870 0.008 0.000 1.076 55 L CA 1.541 56.438 54.840 0.095 0.000 0.749 55 L CB -0.680 41.486 42.059 0.178 0.000 0.893 55 L HN 0.333 nan 8.230 nan 0.000 0.432 56 I N -3.250 117.314 120.570 -0.009 0.000 3.001 56 I HA -0.165 4.004 4.170 -0.001 0.000 0.268 56 I C 1.708 177.786 176.117 -0.064 0.000 1.267 56 I CA 0.938 62.207 61.300 -0.051 0.000 1.472 56 I CB -0.612 37.339 38.000 -0.081 0.000 1.089 56 I HN 0.370 nan 8.210 nan 0.000 0.468 57 Q N 0.931 120.703 119.800 -0.047 0.000 2.403 57 Q HA 0.069 4.408 4.340 -0.001 0.000 0.203 57 Q C 0.873 176.855 176.000 -0.030 0.000 0.932 57 Q CA 0.426 56.203 55.803 -0.042 0.000 0.945 57 Q CB 0.230 28.950 28.738 -0.030 0.000 1.045 57 Q HN 0.691 nan 8.270 nan 0.000 0.511 58 Q N -0.142 119.634 119.800 -0.041 0.000 2.135 58 Q HA 0.197 4.536 4.340 -0.001 0.000 0.231 58 Q C 1.050 176.960 176.000 -0.151 0.000 0.817 58 Q CA -0.141 55.629 55.803 -0.054 0.000 1.073 58 Q CB 0.704 29.447 28.738 0.008 0.000 1.176 58 Q HN 0.326 nan 8.270 nan 0.000 0.478 59 L N 1.309 122.456 121.223 -0.126 0.000 2.265 59 L HA -0.190 4.149 4.340 -0.001 0.000 0.215 59 L C 2.031 178.830 176.870 -0.118 0.000 1.117 59 L CA 1.099 55.853 54.840 -0.143 0.000 0.782 59 L CB -0.336 41.669 42.059 -0.090 0.000 0.914 59 L HN 0.397 nan 8.230 nan 0.000 0.441 60 D N -0.167 120.186 120.400 -0.079 0.000 2.264 60 D HA -0.191 4.448 4.640 -0.001 0.000 0.208 60 D C 1.809 178.084 176.300 -0.042 0.000 0.966 60 D CA 0.819 54.791 54.000 -0.047 0.000 0.864 60 D CB -0.096 40.691 40.800 -0.022 0.000 0.933 60 D HN 0.257 nan 8.370 nan 0.000 0.499 61 R N 0.823 121.282 120.500 -0.070 0.000 2.334 61 R HA 0.161 4.500 4.340 -0.001 0.000 0.212 61 R C 0.916 177.172 176.300 -0.073 0.000 0.897 61 R CA 0.008 56.110 56.100 0.002 0.000 1.056 61 R CB 0.248 30.628 30.300 0.133 0.000 1.046 61 R HN 0.282 nan 8.270 nan 0.000 0.513 62 V N 0.418 120.134 119.914 -0.330 0.000 2.953 62 V HA 0.406 4.526 4.120 -0.001 0.000 0.304 62 V C -2.291 173.752 176.094 -0.084 0.000 1.073 62 V CA -2.321 59.743 62.300 -0.394 0.000 1.064 62 V CB 0.487 31.995 31.823 -0.526 0.000 1.047 62 V HN -0.081 nan 8.190 nan 0.000 0.478 63 P HA 0.207 nan 4.420 nan 0.000 0.265 63 P C 0.711 178.013 177.300 0.004 0.000 1.193 63 P CA 0.624 63.743 63.100 0.033 0.000 0.765 63 P CB 0.792 32.527 31.700 0.058 0.000 0.823 64 A N 4.191 127.016 122.820 0.009 0.000 1.917 64 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 64 A C 1.681 179.270 177.584 0.008 0.000 1.182 64 A CA 2.006 54.046 52.037 0.004 0.000 0.633 64 A CB -1.123 17.883 19.000 0.010 0.000 0.819 64 A HN 0.697 nan 8.150 nan 0.000 0.448 65 D N -0.661 119.748 120.400 0.015 0.000 2.350 65 D HA -0.133 4.507 4.640 -0.001 0.000 0.216 65 D C 1.158 177.470 176.300 0.019 0.000 0.968 65 D CA 1.070 55.081 54.000 0.018 0.000 0.894 65 D CB -0.185 40.628 40.800 0.021 0.000 0.909 65 D HN 0.521 nan 8.370 nan 0.000 0.520 66 K N 0.195 120.604 120.400 0.014 0.000 2.374 66 K HA 0.081 4.400 4.320 -0.001 0.000 0.202 66 K C 1.840 178.441 176.600 0.001 0.000 1.040 66 K CA -0.312 55.984 56.287 0.015 0.000 1.085 66 K CB 0.795 33.306 32.500 0.018 0.000 0.873 66 K HN -0.022 nan 8.250 nan 0.000 0.539 67 K N 1.502 121.896 120.400 -0.011 0.000 2.063 67 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 67 K C 1.930 178.530 176.600 0.001 0.000 1.048 67 K CA 1.765 58.038 56.287 -0.023 0.000 0.928 67 K CB -0.166 32.319 32.500 -0.024 0.000 0.713 67 K HN 0.211 nan 8.250 nan 0.000 0.442 68 G N 0.254 109.066 108.800 0.020 0.000 2.404 68 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 68 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 68 G C 1.582 176.517 174.900 0.058 0.000 1.174 68 G CA 0.836 45.959 45.100 0.039 0.000 0.780 68 G HN 0.436 nan 8.290 nan 0.000 0.537 69 A N 0.408 123.263 122.820 0.059 0.000 1.933 69 A HA 0.099 4.419 4.320 -0.001 0.000 0.218 69 A C 2.441 180.077 177.584 0.086 0.000 1.175 69 A CA 1.249 53.334 52.037 0.080 0.000 0.628 69 A CB -0.370 18.672 19.000 0.070 0.000 0.814 69 A HN 0.360 nan 8.150 nan 0.000 0.444 70 L N -1.333 119.924 121.223 0.058 0.000 2.072 70 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 70 L C 2.766 179.664 176.870 0.048 0.000 1.079 70 L CA 1.542 56.416 54.840 0.057 0.000 0.752 70 L CB -0.459 41.606 42.059 0.010 0.000 0.906 70 L HN 0.473 nan 8.230 nan 0.000 0.436 71 R N 0.435 120.952 120.500 0.028 0.000 2.094 71 R HA -0.214 4.126 4.340 -0.001 0.000 0.239 71 R C 2.122 178.444 176.300 0.036 0.000 1.137 71 R CA 2.213 58.325 56.100 0.020 0.000 0.943 71 R CB -0.156 30.158 30.300 0.023 0.000 0.850 71 R HN 0.366 nan 8.270 nan 0.000 0.433 72 N N 0.310 119.055 118.700 0.074 0.000 2.142 72 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 72 N C 1.270 176.812 175.510 0.052 0.000 1.023 72 N CA 1.400 54.512 53.050 0.103 0.000 0.852 72 N CB -0.349 38.242 38.487 0.173 0.000 0.998 72 N HN 0.365 nan 8.380 nan 0.000 0.424 73 N N 0.395 119.165 118.700 0.117 0.000 2.368 73 N HA 0.100 4.840 4.740 -0.001 0.000 0.178 73 N C 1.611 177.215 175.510 0.156 0.000 1.021 73 N CA 0.689 53.852 53.050 0.188 0.000 0.875 73 N CB -0.104 38.540 38.487 0.261 0.000 1.020 73 N HN 0.128 nan 8.380 nan 0.000 0.433 74 A N 1.212 124.123 122.820 0.152 0.000 1.933 74 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 74 A C 2.311 179.900 177.584 0.009 0.000 1.175 74 A CA 1.890 54.018 52.037 0.153 0.000 0.628 74 A CB -1.169 17.934 19.000 0.172 0.000 0.814 74 A HN 0.336 nan 8.150 nan 0.000 0.444 75 G N -0.335 108.438 108.800 -0.044 0.000 2.459 75 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.217 75 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.217 75 G C 1.579 176.343 174.900 -0.227 0.000 1.183 75 G CA 1.323 46.343 45.100 -0.133 0.000 0.776 75 G HN 0.714 nan 8.290 nan 0.000 0.552 76 G N -0.063 108.545 108.800 -0.320 0.000 2.440 76 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.218 76 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.218 76 G C 1.661 176.480 174.900 -0.134 0.000 1.154 76 G CA 1.536 46.269 45.100 -0.612 0.000 0.767 76 G HN 0.578 nan 8.290 nan 0.000 0.552 77 H N 1.272 120.298 119.070 -0.072 0.000 2.357 77 H HA 0.198 4.753 4.556 -0.001 0.000 0.301 77 H C 2.640 177.935 175.328 -0.054 0.000 1.082 77 H CA 1.696 57.799 56.048 0.092 0.000 1.342 77 H CB -0.522 29.280 29.762 0.067 0.000 1.389 77 H HN 0.258 nan 8.280 nan 0.000 0.511 78 A N 0.791 123.428 122.820 -0.306 0.000 1.883 78 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 78 A C 2.279 179.640 177.584 -0.371 0.000 1.186 78 A CA 1.819 53.627 52.037 -0.382 0.000 0.624 78 A CB -0.501 18.322 19.000 -0.295 0.000 0.822 78 A HN 0.555 nan 8.150 nan 0.000 0.444 79 N N -0.487 117.937 118.700 -0.459 0.000 2.106 79 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 79 N C 1.530 176.594 175.510 -0.744 0.000 1.029 79 N CA 1.850 54.435 53.050 -0.775 0.000 0.848 79 N CB -0.703 36.975 38.487 -1.349 0.000 1.007 79 N HN 0.740 nan 8.380 nan 0.000 0.423 80 H N -0.116 118.616 119.070 -0.563 0.000 2.395 80 H HA 0.168 4.723 4.556 -0.001 0.000 0.299 80 H C 2.112 176.961 175.328 -0.797 0.000 1.070 80 H CA 1.291 56.893 56.048 -0.744 0.000 1.356 80 H CB 0.011 29.203 29.762 -0.950 0.000 1.401 80 H HN 0.096 nan 8.280 nan 0.000 0.524 81 S N 0.227 115.766 115.700 -0.268 0.000 2.368 81 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 81 S C 2.142 176.736 174.600 -0.010 0.000 1.030 81 S CA 1.400 59.626 58.200 0.043 0.000 0.999 81 S CB -0.202 62.972 63.200 -0.043 0.000 0.844 81 S HN 0.407 nan 8.310 nan 0.000 0.459 82 M N 0.038 119.582 119.600 -0.093 0.000 2.099 82 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 82 M C 1.925 178.264 176.300 0.066 0.000 1.067 82 M CA 1.494 56.794 55.300 0.001 0.000 1.124 82 M CB -0.274 32.331 32.600 0.009 0.000 1.353 82 M HN 0.311 nan 8.290 nan 0.000 0.410 83 F N 0.575 120.401 119.950 -0.207 0.000 2.063 83 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 83 F C 1.532 177.348 175.800 0.026 0.000 1.109 83 F CA 2.041 59.960 58.000 -0.134 0.000 1.212 83 F CB -1.073 37.732 39.000 -0.324 0.000 0.973 83 F HN 0.291 nan 8.300 nan 0.000 0.480 84 W N 0.225 121.648 121.300 0.204 0.000 2.342 84 W HA -0.213 4.446 4.660 -0.002 0.000 0.297 84 W C 2.459 179.040 176.519 0.103 0.000 1.213 84 W CA 0.907 58.325 57.345 0.121 0.000 1.251 84 W CB -0.834 28.683 29.460 0.095 0.000 1.136 84 W HN 0.090 nan 8.180 nan 0.000 0.526 85 Q N 0.056 120.017 119.800 0.267 0.000 2.230 85 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 85 Q C 1.860 177.929 176.000 0.115 0.000 0.963 85 Q CA 1.206 57.116 55.803 0.177 0.000 0.866 85 Q CB -0.293 28.524 28.738 0.131 0.000 0.931 85 Q HN 0.499 nan 8.270 nan 0.000 0.452 86 I N -3.283 117.326 120.570 0.065 0.000 3.793 86 I HA 0.148 4.317 4.170 -0.001 0.000 0.315 86 I C 0.442 176.472 176.117 -0.145 0.000 1.275 86 I CA 0.404 61.687 61.300 -0.029 0.000 1.214 86 I CB -0.056 37.945 38.000 0.003 0.000 1.018 86 I HN -0.091 nan 8.210 nan 0.000 0.439 87 M N 0.810 120.359 119.600 -0.084 0.000 2.598 87 M HA 0.769 5.248 4.480 -0.001 0.000 0.317 87 M C 0.175 176.413 176.300 -0.104 0.000 1.201 87 M CA -0.454 54.736 55.300 -0.183 0.000 0.971 87 M CB 1.989 34.466 32.600 -0.204 0.000 1.657 87 M HN 0.230 nan 8.290 nan 0.000 0.470 88 G N 0.648 109.291 108.800 -0.262 0.000 2.667 88 G HA2 0.337 4.296 3.960 -0.001 0.000 0.294 88 G HA3 0.337 4.296 3.960 -0.001 0.000 0.294 88 G C -2.175 172.579 174.900 -0.244 0.000 1.467 88 G CA -0.666 44.294 45.100 -0.233 0.000 0.852 88 G HN 0.666 nan 8.290 nan 0.000 0.521 89 Q N -0.184 119.497 119.800 -0.198 0.000 2.354 89 Q HA 0.473 4.812 4.340 -0.001 0.000 0.244 89 Q C 1.198 177.177 176.000 -0.034 0.000 0.969 89 Q CA 0.857 56.601 55.803 -0.100 0.000 0.885 89 Q CB 0.779 29.480 28.738 -0.061 0.000 1.241 89 Q HN 2.099 nan 8.270 nan 0.000 0.461 90 G N 2.040 110.838 108.800 -0.004 0.000 2.198 90 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 90 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 90 G C -0.110 174.798 174.900 0.014 0.000 1.025 90 G CA 0.260 45.369 45.100 0.015 0.000 0.769 90 G HN 0.551 nan 8.290 nan 0.000 0.507 97 N N 2.551 121.290 118.700 0.066 0.000 2.438 97 N HA 0.389 5.128 4.740 -0.001 0.000 0.267 97 N C 0.099 175.645 175.510 0.060 0.000 1.222 97 N CA 0.972 54.089 53.050 0.112 0.000 0.930 97 N CB 0.146 38.746 38.487 0.188 0.000 1.083 97 N HN 0.756 nan 8.380 nan 0.000 0.476 98 Q N 2.388 122.038 119.800 -0.249 0.000 2.534 98 Q HA 0.599 4.938 4.340 -0.001 0.000 0.290 98 Q C -3.061 172.247 176.000 -1.153 0.000 0.991 98 Q CA -1.774 53.419 55.803 -1.016 0.000 0.783 98 Q CB 1.879 30.019 28.738 -0.995 0.000 1.470 98 Q HN 0.254 nan 8.270 nan 0.000 0.406 99 P HA 0.147 nan 4.420 nan 0.000 0.274 99 P C -0.724 176.220 177.300 -0.594 0.000 1.256 99 P CA -0.094 62.422 63.100 -0.973 0.000 0.795 99 P CB 1.265 32.322 31.700 -1.072 0.000 1.038 100 S N -2.172 113.330 115.700 -0.330 0.000 2.732 100 S HA 0.776 5.245 4.470 -0.001 0.000 0.293 100 S C 0.407 174.912 174.600 -0.158 0.000 1.159 100 S CA -0.038 58.025 58.200 -0.228 0.000 0.847 100 S CB 0.945 64.053 63.200 -0.153 0.000 1.169 100 S HN 0.910 nan 8.310 nan 0.000 0.501 101 G N 1.722 110.455 108.800 -0.112 0.000 2.547 101 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.271 101 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.271 101 G C 0.628 175.492 174.900 -0.061 0.000 1.209 101 G CA 0.858 45.920 45.100 -0.063 0.000 0.959 101 G HN 1.354 nan 8.290 nan 0.000 0.563 102 E N -0.201 119.994 120.200 -0.009 0.000 2.110 102 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 102 E C 2.571 179.139 176.600 -0.052 0.000 0.988 102 E CA 1.671 58.088 56.400 0.028 0.000 0.804 102 E CB -0.113 29.667 29.700 0.133 0.000 0.745 102 E HN 0.639 nan 8.360 nan 0.000 0.458 103 L N 0.828 121.976 121.223 -0.126 0.000 2.056 103 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 103 L C 2.270 178.940 176.870 -0.334 0.000 1.078 103 L CA 1.332 55.956 54.840 -0.360 0.000 0.749 103 L CB -0.616 41.296 42.059 -0.246 0.000 0.901 103 L HN 0.296 nan 8.230 nan 0.000 0.433 104 L N -0.111 120.939 121.223 -0.288 0.000 2.012 104 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 104 L C 2.056 178.810 176.870 -0.194 0.000 1.073 104 L CA 2.101 56.759 54.840 -0.303 0.000 0.748 104 L CB -1.165 40.715 42.059 -0.298 0.000 0.891 104 L HN 0.347 nan 8.230 nan 0.000 0.431 105 D N -0.235 120.080 120.400 -0.141 0.000 2.178 105 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 105 D C 2.185 178.439 176.300 -0.077 0.000 0.980 105 D CA 1.417 55.365 54.000 -0.085 0.000 0.842 105 D CB -0.225 40.543 40.800 -0.053 0.000 0.948 105 D HN 0.521 nan 8.370 nan 0.000 0.472 106 A N 0.699 123.448 122.820 -0.117 0.000 1.898 106 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 106 A C 2.355 179.880 177.584 -0.099 0.000 1.181 106 A CA 0.765 52.731 52.037 -0.118 0.000 0.620 106 A CB -0.651 18.197 19.000 -0.253 0.000 0.819 106 A HN 0.169 nan 8.150 nan 0.000 0.442 107 I N 0.102 120.605 120.570 -0.112 0.000 2.226 107 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 107 I C 2.076 178.274 176.117 0.136 0.000 1.100 107 I CA 1.160 62.488 61.300 0.047 0.000 1.374 107 I CB -0.426 37.504 38.000 -0.118 0.000 1.057 107 I HN 0.285 nan 8.210 nan 0.000 0.413 108 N N 0.233 118.952 118.700 0.031 0.000 2.120 108 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 108 N C 2.014 177.538 175.510 0.024 0.000 1.024 108 N CA 1.694 54.769 53.050 0.041 0.000 0.852 108 N CB -0.474 38.010 38.487 -0.005 0.000 1.003 108 N HN 0.267 nan 8.380 nan 0.000 0.424 109 S N 0.166 115.857 115.700 -0.016 0.000 2.368 109 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 109 S C 1.915 176.463 174.600 -0.088 0.000 1.029 109 S CA 1.277 59.454 58.200 -0.039 0.000 0.988 109 S CB -0.180 62.996 63.200 -0.040 0.000 0.838 109 S HN 0.358 nan 8.310 nan 0.000 0.462 110 A N -0.282 122.437 122.820 -0.170 0.000 1.930 110 A HA 0.294 4.613 4.320 -0.001 0.000 0.215 110 A C 1.473 178.719 177.584 -0.562 0.000 1.176 110 A CA 0.926 52.696 52.037 -0.446 0.000 0.632 110 A CB -0.488 18.084 19.000 -0.713 0.000 0.819 110 A HN 0.633 nan 8.150 nan 0.000 0.445 111 F N -2.092 117.896 119.950 0.063 0.000 2.706 111 F HA 0.417 4.942 4.527 -0.003 0.000 0.313 111 F C 1.833 177.667 175.800 0.057 0.000 1.096 111 F CA 0.363 58.417 58.000 0.089 0.000 1.219 111 F CB 0.617 39.719 39.000 0.169 0.000 1.051 111 F HN 0.374 nan 8.300 nan 0.000 0.568 112 G N 0.625 109.522 108.800 0.162 0.000 2.383 112 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.229 112 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.229 112 G C 0.338 175.294 174.900 0.093 0.000 1.089 112 G CA 0.255 45.414 45.100 0.099 0.000 0.640 112 G HN 0.812 nan 8.290 nan 0.000 0.510 113 S N -1.571 114.211 115.700 0.136 0.000 2.611 113 S HA 0.620 5.089 4.470 -0.001 0.000 0.268 113 S C 0.243 174.931 174.600 0.147 0.000 1.156 113 S CA 0.360 58.622 58.200 0.103 0.000 0.817 113 S CB 0.966 64.196 63.200 0.051 0.000 1.122 113 S HN 1.245 nan 8.310 nan 0.000 0.466 114 F N 1.672 121.584 119.950 -0.063 0.000 2.186 114 F HA 0.057 4.582 4.527 -0.002 0.000 0.299 114 F C 1.593 177.327 175.800 -0.111 0.000 1.090 114 F CA 1.888 59.822 58.000 -0.111 0.000 1.307 114 F CB -0.494 38.361 39.000 -0.242 0.000 1.019 114 F HN 0.684 nan 8.300 nan 0.000 0.489 115 D N 0.236 120.502 120.400 -0.224 0.000 2.144 115 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 115 D C 2.360 178.489 176.300 -0.286 0.000 0.978 115 D CA 1.355 55.150 54.000 -0.343 0.000 0.833 115 D CB -0.498 40.198 40.800 -0.173 0.000 0.961 115 D HN 0.368 nan 8.370 nan 0.000 0.470 116 A N 0.288 123.029 122.820 -0.132 0.000 1.929 116 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 116 A C 2.041 179.551 177.584 -0.124 0.000 1.176 116 A CA 0.736 52.732 52.037 -0.068 0.000 0.628 116 A CB -0.882 18.148 19.000 0.051 0.000 0.816 116 A HN 0.272 nan 8.150 nan 0.000 0.444 117 F N 1.102 120.873 119.950 -0.299 0.000 2.095 117 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 117 F C 2.031 177.554 175.800 -0.462 0.000 1.104 117 F CA 2.187 59.827 58.000 -0.600 0.000 1.232 117 F CB -0.313 38.297 39.000 -0.650 0.000 0.987 117 F HN 0.102 nan 8.300 nan 0.000 0.475 118 K N 0.011 119.783 120.400 -1.047 0.000 2.074 118 K HA -0.289 4.030 4.320 -0.001 0.000 0.209 118 K C 2.281 178.637 176.600 -0.407 0.000 1.048 118 K CA 1.940 57.585 56.287 -1.071 0.000 0.926 118 K CB -0.501 31.178 32.500 -1.368 0.000 0.713 118 K HN 0.519 nan 8.250 nan 0.000 0.444 119 Q N 1.359 120.962 119.800 -0.328 0.000 2.050 119 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 119 Q C 1.770 177.699 176.000 -0.118 0.000 0.980 119 Q CA 1.595 57.305 55.803 -0.154 0.000 0.840 119 Q CB 0.133 28.797 28.738 -0.123 0.000 0.898 119 Q HN 0.222 nan 8.270 nan 0.000 0.424 120 K N -0.340 119.963 120.400 -0.161 0.000 2.057 120 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 120 K C 1.968 178.515 176.600 -0.088 0.000 1.049 120 K CA 1.292 57.526 56.287 -0.087 0.000 0.931 120 K CB -0.292 32.190 32.500 -0.031 0.000 0.714 120 K HN 0.177 nan 8.250 nan 0.000 0.440 121 F N 2.652 122.385 119.950 -0.362 0.000 2.102 121 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 121 F C 2.120 177.846 175.800 -0.123 0.000 1.105 121 F CA 1.608 59.465 58.000 -0.239 0.000 1.239 121 F CB 0.009 38.787 39.000 -0.371 0.000 0.991 121 F HN 0.042 nan 8.300 nan 0.000 0.474 122 E N -0.347 119.893 120.200 0.065 0.000 2.077 122 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 122 E C 1.829 178.351 176.600 -0.130 0.000 0.989 122 E CA 1.484 57.865 56.400 -0.032 0.000 0.800 122 E CB -0.381 29.365 29.700 0.077 0.000 0.746 122 E HN 0.494 nan 8.360 nan 0.000 0.452 123 D N 0.538 120.881 120.400 -0.096 0.000 2.104 123 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 123 D C 1.917 178.148 176.300 -0.116 0.000 0.994 123 D CA 1.774 55.723 54.000 -0.085 0.000 0.830 123 D CB -0.064 40.706 40.800 -0.049 0.000 0.959 123 D HN 0.138 nan 8.370 nan 0.000 0.452 124 A N 0.388 123.116 122.820 -0.153 0.000 1.908 124 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 124 A C 2.394 179.836 177.584 -0.237 0.000 1.181 124 A CA 2.419 54.356 52.037 -0.168 0.000 0.627 124 A CB -1.155 17.737 19.000 -0.180 0.000 0.818 124 A HN 0.363 nan 8.150 nan 0.000 0.445 125 A N -0.346 122.254 122.820 -0.367 0.000 1.898 125 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 125 A C 2.118 179.554 177.584 -0.246 0.000 1.181 125 A CA 1.725 53.533 52.037 -0.381 0.000 0.620 125 A CB -0.382 18.320 19.000 -0.497 0.000 0.819 125 A HN 0.537 nan 8.150 nan 0.000 0.442 126 K N -0.589 119.696 120.400 -0.191 0.000 2.155 126 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 126 K C 1.874 178.427 176.600 -0.077 0.000 1.052 126 K CA 1.605 57.812 56.287 -0.133 0.000 0.948 126 K CB -0.223 32.214 32.500 -0.105 0.000 0.728 126 K HN 0.700 nan 8.250 nan 0.000 0.448 127 T N -1.468 113.046 114.554 -0.066 0.000 3.129 127 T HA 0.068 4.417 4.350 -0.001 0.000 0.251 127 T C 0.797 175.504 174.700 0.011 0.000 1.117 127 T CA -0.274 61.818 62.100 -0.013 0.000 1.034 127 T CB 0.025 68.883 68.868 -0.016 0.000 0.968 127 T HN -0.125 nan 8.240 nan 0.000 0.526 128 R N 1.590 122.068 120.500 -0.036 0.000 2.402 128 R HA 0.330 4.669 4.340 -0.001 0.000 0.331 128 R C -0.878 175.424 176.300 0.003 0.000 1.040 128 R CA -1.077 55.008 56.100 -0.024 0.000 0.980 128 R CB -1.164 29.080 30.300 -0.092 0.000 0.967 128 R HN 0.371 nan 8.270 nan 0.000 0.440 129 F N 4.954 124.851 119.950 -0.089 0.000 2.427 129 F HA 0.468 4.994 4.527 -0.002 0.000 0.352 129 F C 1.203 176.929 175.800 -0.124 0.000 1.100 129 F CA 1.401 59.346 58.000 -0.092 0.000 1.191 129 F CB 0.733 39.692 39.000 -0.069 0.000 1.128 129 F HN 0.833 nan 8.300 nan 0.000 0.533 130 G N 3.253 111.629 108.800 -0.706 0.000 2.542 130 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.235 130 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.235 130 G C -0.766 173.843 174.900 -0.486 0.000 1.286 130 G CA -0.426 44.350 45.100 -0.540 0.000 0.904 130 G HN 0.844 nan 8.290 nan 0.000 0.577 131 S N 0.546 115.881 115.700 -0.608 0.000 2.562 131 S HA 0.761 5.230 4.470 -0.001 0.000 0.275 131 S C 0.734 174.973 174.600 -0.603 0.000 1.281 131 S CA 0.781 58.399 58.200 -0.970 0.000 1.045 131 S CB 1.170 63.206 63.200 -1.941 0.000 0.962 131 S HN 2.168 nan 8.310 nan 0.000 0.503 132 G N 0.837 109.379 108.800 -0.430 0.000 2.341 132 G HA2 0.484 4.443 3.960 -0.001 0.000 0.299 132 G HA3 0.484 4.443 3.960 -0.001 0.000 0.299 132 G C -2.594 172.238 174.900 -0.114 0.000 1.274 132 G CA -0.882 44.213 45.100 -0.008 0.000 0.853 132 G HN 0.551 nan 8.290 nan 0.000 0.493 133 W N -0.149 121.059 121.300 -0.153 0.000 2.936 133 W HA 0.762 5.421 4.660 -0.002 0.000 0.338 133 W C 0.141 176.265 176.519 -0.658 0.000 1.121 133 W CA -0.260 56.768 57.345 -0.527 0.000 1.209 133 W CB 2.477 31.459 29.460 -0.797 0.000 1.420 133 W HN 0.868 nan 8.180 nan 0.000 0.516 134 A N 1.773 124.210 122.820 -0.638 0.000 2.325 134 A HA 0.919 5.238 4.320 -0.001 0.000 0.333 134 A C -1.928 175.270 177.584 -0.644 0.000 1.155 134 A CA -0.534 51.116 52.037 -0.644 0.000 0.814 134 A CB 0.654 19.139 19.000 -0.859 0.000 1.206 134 A HN 0.676 nan 8.150 nan 0.000 0.482 135 W N 0.855 122.190 121.300 0.057 0.000 3.022 135 W HA 0.544 5.203 4.660 -0.002 0.000 0.335 135 W C -0.861 175.964 176.519 0.510 0.000 1.133 135 W CA -0.576 56.967 57.345 0.329 0.000 1.219 135 W CB 1.911 31.490 29.460 0.198 0.000 1.409 135 W HN 0.551 nan 8.180 nan 0.000 0.507 136 L N 5.036 126.786 121.223 0.879 0.000 2.272 136 L HA 0.781 5.120 4.340 -0.001 0.000 0.289 136 L C -0.413 176.761 176.870 0.506 0.000 1.032 136 L CA -0.830 54.430 54.840 0.700 0.000 0.810 136 L CB 0.562 43.006 42.059 0.643 0.000 1.205 136 L HN 0.309 nan 8.230 nan 0.000 0.422 137 V N 3.198 123.358 119.914 0.409 0.000 2.864 137 V HA 0.755 4.874 4.120 -0.001 0.000 0.314 137 V C -0.665 175.574 176.094 0.241 0.000 1.073 137 V CA -0.824 61.636 62.300 0.267 0.000 0.956 137 V CB 1.857 33.783 31.823 0.171 0.000 1.023 137 V HN 0.423 nan 8.190 nan 0.000 0.435 138 V N 1.971 121.998 119.914 0.189 0.000 2.370 138 V HA 0.638 4.758 4.120 -0.001 0.000 0.283 138 V C 0.121 176.272 176.094 0.096 0.000 1.023 138 V CA -0.415 61.986 62.300 0.169 0.000 0.857 138 V CB 1.350 33.281 31.823 0.180 0.000 0.985 138 V HN 0.963 nan 8.190 nan 0.000 0.443 139 K N 2.929 123.379 120.400 0.082 0.000 2.463 139 K HA 0.381 4.700 4.320 -0.001 0.000 0.255 139 K C -0.431 176.191 176.600 0.037 0.000 0.942 139 K CA -0.421 55.895 56.287 0.047 0.000 0.814 139 K CB 1.054 33.581 32.500 0.045 0.000 1.122 139 K HN 1.080 nan 8.250 nan 0.000 0.425 140 D N 2.251 122.664 120.400 0.021 0.000 2.745 140 D HA -0.230 4.409 4.640 -0.001 0.000 0.225 140 D C 0.855 177.167 176.300 0.019 0.000 1.212 140 D CA 1.470 55.478 54.000 0.013 0.000 0.632 140 D CB -1.631 39.174 40.800 0.009 0.000 0.994 140 D HN 1.259 nan 8.370 nan 0.000 0.407 141 G N -1.263 107.552 108.800 0.026 0.000 2.189 141 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.267 141 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.267 141 G C 0.277 175.226 174.900 0.082 0.000 0.975 141 G CA 0.659 45.784 45.100 0.041 0.000 0.644 141 G HN 0.608 nan 8.290 nan 0.000 0.537 142 K N 0.263 120.702 120.400 0.066 0.000 2.138 142 K HA 0.614 4.933 4.320 -0.001 0.000 0.263 142 K C 0.520 177.169 176.600 0.082 0.000 0.965 142 K CA -0.671 55.647 56.287 0.051 0.000 0.868 142 K CB 1.891 34.399 32.500 0.014 0.000 1.083 142 K HN 0.224 nan 8.250 nan 0.000 0.443 143 L N 1.682 122.939 121.223 0.056 0.000 2.375 143 L HA 0.302 4.641 4.340 -0.001 0.000 0.271 143 L C 0.205 177.140 176.870 0.108 0.000 1.107 143 L CA -0.045 54.869 54.840 0.124 0.000 0.806 143 L CB 0.675 42.816 42.059 0.136 0.000 1.146 143 L HN 0.608 nan 8.230 nan 0.000 0.447 144 D N 0.535 121.129 120.400 0.322 0.000 2.622 144 D HA 0.437 5.076 4.640 -0.001 0.000 0.255 144 D C -1.590 175.036 176.300 0.544 0.000 1.246 144 D CA -0.229 54.006 54.000 0.391 0.000 0.795 144 D CB 2.750 43.681 40.800 0.218 0.000 1.369 144 D HN 0.055 nan 8.370 nan 0.000 0.425 145 V N 1.508 121.733 119.914 0.519 0.000 2.495 145 V HA 0.698 4.817 4.120 -0.001 0.000 0.298 145 V C 0.094 176.362 176.094 0.290 0.000 1.031 145 V CA -0.560 62.006 62.300 0.444 0.000 0.871 145 V CB 1.431 33.494 31.823 0.400 0.000 0.988 145 V HN 0.478 nan 8.190 nan 0.000 0.432 146 V N 2.008 122.095 119.914 0.288 0.000 3.181 146 V HA 1.029 5.148 4.120 -0.001 0.000 0.308 146 V C -0.474 175.779 176.094 0.264 0.000 1.214 146 V CA -0.531 61.912 62.300 0.239 0.000 1.053 146 V CB 2.179 34.138 31.823 0.227 0.000 1.069 146 V HN 0.967 nan 8.190 nan 0.000 0.441 147 S N 0.495 116.330 115.700 0.226 0.000 2.595 147 S HA 0.956 5.425 4.470 -0.001 0.000 0.281 147 S C -0.433 174.339 174.600 0.287 0.000 1.117 147 S CA 0.019 58.358 58.200 0.232 0.000 0.873 147 S CB 2.006 65.228 63.200 0.036 0.000 1.108 147 S HN 2.232 nan 8.310 nan 0.000 0.477 148 T N -1.186 113.580 114.554 0.353 0.000 2.906 148 T HA 0.840 5.189 4.350 -0.001 0.000 0.295 148 T C -0.130 174.718 174.700 0.248 0.000 1.075 148 T CA -0.659 61.632 62.100 0.317 0.000 1.005 148 T CB 1.210 70.338 68.868 0.433 0.000 1.136 148 T HN 1.381 nan 8.240 nan 0.000 0.498 149 A N 2.443 125.371 122.820 0.180 0.000 2.340 149 A HA 0.706 5.025 4.320 -0.001 0.000 0.268 149 A C 0.911 178.625 177.584 0.217 0.000 1.100 149 A CA -0.430 51.684 52.037 0.129 0.000 0.803 149 A CB -0.547 18.499 19.000 0.076 0.000 1.043 149 A HN 1.074 nan 8.150 nan 0.000 0.488 150 N N -0.034 118.772 118.700 0.176 0.000 1.241 150 N HA -0.194 4.545 4.740 -0.001 0.000 0.135 150 N C 0.143 176.110 175.510 0.761 0.000 0.723 150 N CA 1.722 55.011 53.050 0.399 0.000 0.950 150 N CB -0.660 37.994 38.487 0.279 0.000 1.215 150 N HN 0.762 nan 8.380 nan 0.000 0.520 151 Q N 1.936 122.040 119.800 0.507 0.000 2.189 151 Q HA 0.243 4.582 4.340 -0.001 0.000 0.221 151 Q C -0.831 175.230 176.000 0.101 0.000 0.848 151 Q CA 0.042 56.001 55.803 0.260 0.000 1.007 151 Q CB -0.173 28.566 28.738 0.001 0.000 1.116 151 Q HN 0.409 nan 8.270 nan 0.000 0.481 152 D N 1.704 122.202 120.400 0.163 0.000 2.382 152 D HA 0.080 4.719 4.640 -0.001 0.000 0.240 152 D C 0.077 176.391 176.300 0.023 0.000 1.146 152 D CA 0.471 54.514 54.000 0.072 0.000 0.897 152 D CB 0.689 41.546 40.800 0.095 0.000 1.197 152 D HN -0.049 nan 8.370 nan 0.000 0.432 153 N N 0.757 119.369 118.700 -0.147 0.000 2.235 153 N HA 0.227 4.966 4.740 -0.001 0.000 0.293 153 N C -2.418 172.827 175.510 -0.441 0.000 1.083 153 N CA -1.900 50.888 53.050 -0.438 0.000 0.801 153 N CB 2.417 40.632 38.487 -0.454 0.000 1.559 153 N HN -0.169 nan 8.380 nan 0.000 0.472 154 P HA -0.017 nan 4.420 nan 0.000 0.221 154 P C 1.483 178.621 177.300 -0.272 0.000 1.145 154 P CA 0.881 63.741 63.100 -0.400 0.000 0.795 154 P CB 0.399 31.825 31.700 -0.457 0.000 0.775 155 L N -1.955 119.085 121.223 -0.306 0.000 2.191 155 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 155 L C 2.325 179.111 176.870 -0.141 0.000 1.103 155 L CA 1.248 55.970 54.840 -0.198 0.000 0.769 155 L CB -0.774 41.165 42.059 -0.200 0.000 0.908 155 L HN 0.015 nan 8.230 nan 0.000 0.438 156 M N -0.595 118.916 119.600 -0.148 0.000 2.446 156 M HA 0.028 4.507 4.480 -0.001 0.000 0.263 156 M C 1.108 177.364 176.300 -0.073 0.000 1.066 156 M CA 0.893 56.133 55.300 -0.099 0.000 1.087 156 M CB -0.523 32.023 32.600 -0.090 0.000 1.406 156 M HN 0.381 nan 8.290 nan 0.000 0.459 157 G N -0.042 108.710 108.800 -0.079 0.000 2.746 157 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.685 157 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.685 157 G C -0.044 174.834 174.900 -0.037 0.000 1.350 157 G CA -0.146 44.923 45.100 -0.052 0.000 0.837 157 G HN 0.147 nan 8.290 nan 0.000 0.564 158 E N -0.369 119.818 120.200 -0.022 0.000 2.106 158 E HA 0.018 4.367 4.350 -0.001 0.000 0.192 158 E C 3.144 179.742 176.600 -0.004 0.000 0.984 158 E CA 2.434 58.828 56.400 -0.009 0.000 0.806 158 E CB -0.533 29.166 29.700 -0.002 0.000 0.750 158 E HN 1.808 nan 8.360 nan 0.000 0.458 159 A N 0.581 123.397 122.820 -0.007 0.000 1.883 159 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 159 A C 2.170 179.752 177.584 -0.003 0.000 1.186 159 A CA 1.810 53.845 52.037 -0.003 0.000 0.624 159 A CB -0.477 18.520 19.000 -0.005 0.000 0.822 159 A HN 0.477 nan 8.150 nan 0.000 0.444 160 I N -0.842 119.723 120.570 -0.010 0.000 2.296 160 I HA -0.021 4.148 4.170 -0.001 0.000 0.242 160 I C 2.695 178.813 176.117 0.002 0.000 1.087 160 I CA 1.365 62.661 61.300 -0.007 0.000 1.393 160 I CB -1.514 36.475 38.000 -0.019 0.000 1.093 160 I HN 0.323 nan 8.210 nan 0.000 0.421 161 A N -0.609 122.207 122.820 -0.007 0.000 2.147 161 A HA 0.422 4.741 4.320 -0.001 0.000 0.211 161 A C 1.925 179.522 177.584 0.023 0.000 1.160 161 A CA 0.924 52.964 52.037 0.004 0.000 0.781 161 A CB -0.356 18.624 19.000 -0.033 0.000 0.842 161 A HN 0.551 nan 8.150 nan 0.000 0.475 162 G N -1.547 107.262 108.800 0.016 0.000 2.176 162 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.253 162 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.253 162 G C 0.393 175.309 174.900 0.028 0.000 0.979 162 G CA 0.752 45.867 45.100 0.025 0.000 0.641 162 G HN 1.938 nan 8.290 nan 0.000 0.530 163 V N -4.086 115.839 119.914 0.017 0.000 3.232 163 V HA 0.960 5.079 4.120 -0.001 0.000 0.303 163 V C -0.286 175.798 176.094 -0.016 0.000 1.311 163 V CA 0.118 62.430 62.300 0.020 0.000 1.061 163 V CB 1.406 33.260 31.823 0.051 0.000 1.085 163 V HN 1.192 nan 8.190 nan 0.000 0.447 164 S N -0.758 114.934 115.700 -0.013 0.000 2.720 164 S HA 1.033 5.502 4.470 -0.001 0.000 0.287 164 S C -0.216 174.364 174.600 -0.032 0.000 1.168 164 S CA 0.513 58.690 58.200 -0.038 0.000 0.832 164 S CB 1.456 64.644 63.200 -0.020 0.000 1.166 164 S HN 2.960 nan 8.310 nan 0.000 0.493 165 G N 0.589 109.361 108.800 -0.046 0.000 2.440 165 G HA2 0.087 4.046 3.960 -0.001 0.000 0.684 165 G HA3 0.087 4.046 3.960 -0.001 0.000 0.684 165 G C -1.038 173.823 174.900 -0.064 0.000 1.309 165 G CA -0.461 44.625 45.100 -0.023 0.000 0.931 165 G HN 0.816 nan 8.290 nan 0.000 0.612 166 T N 3.808 118.348 114.554 -0.023 0.000 2.738 166 T HA 0.606 4.955 4.350 -0.001 0.000 0.298 166 T C -2.149 172.553 174.700 0.003 0.000 0.962 166 T CA -0.691 61.386 62.100 -0.038 0.000 0.972 166 T CB 1.681 70.544 68.868 -0.009 0.000 0.928 166 T HN 0.537 nan 8.240 nan 0.000 0.474 167 P HA 0.224 nan 4.420 nan 0.000 0.271 167 P C 0.504 177.896 177.300 0.154 0.000 1.216 167 P CA -0.303 62.831 63.100 0.058 0.000 0.771 167 P CB 0.724 32.335 31.700 -0.147 0.000 0.864 168 I N 0.065 120.790 120.570 0.259 0.000 4.323 168 I HA 0.405 4.574 4.170 -0.001 0.000 0.328 168 I C -0.118 176.151 176.117 0.254 0.000 1.310 168 I CA -0.038 61.406 61.300 0.239 0.000 1.186 168 I CB 0.514 38.671 38.000 0.262 0.000 1.130 168 I HN 0.087 nan 8.210 nan 0.000 0.411 169 L N 1.363 122.799 121.223 0.355 0.000 2.472 169 L HA 0.932 5.271 4.340 -0.001 0.000 0.260 169 L C -0.887 176.311 176.870 0.546 0.000 0.963 169 L CA -0.229 54.819 54.840 0.348 0.000 0.829 169 L CB 2.143 44.336 42.059 0.223 0.000 1.348 169 L HN 0.142 nan 8.230 nan 0.000 0.408 170 G N 2.234 111.315 108.800 0.468 0.000 2.706 170 G HA2 0.613 4.572 3.960 -0.001 0.000 0.297 170 G HA3 0.613 4.572 3.960 -0.001 0.000 0.297 170 G C -2.237 172.810 174.900 0.246 0.000 1.403 170 G CA -0.561 44.676 45.100 0.228 0.000 0.954 170 G HN 0.700 nan 8.290 nan 0.000 0.500 171 V N 1.079 120.925 119.914 -0.113 0.000 2.540 171 V HA 0.551 4.671 4.120 -0.001 0.000 0.302 171 V C -1.107 174.416 176.094 -0.952 0.000 1.035 171 V CA -0.844 61.123 62.300 -0.555 0.000 0.873 171 V CB 1.840 33.110 31.823 -0.921 0.000 0.992 171 V HN 0.743 nan 8.190 nan 0.000 0.428 172 D N 4.267 123.733 120.400 -1.556 0.000 2.325 172 D HA 0.201 4.840 4.640 -0.001 0.000 0.251 172 D C 0.597 176.385 176.300 -0.854 0.000 1.196 172 D CA 0.211 52.990 54.000 -2.036 0.000 0.866 172 D CB 1.635 41.135 40.800 -2.166 0.000 1.101 172 D HN 0.522 nan 8.370 nan 0.000 0.476 173 V N 1.636 121.137 119.914 -0.688 0.000 3.214 173 V HA 0.383 4.502 4.120 -0.001 0.000 0.330 173 V C 0.155 176.125 176.094 -0.207 0.000 1.403 173 V CA -0.979 61.168 62.300 -0.255 0.000 1.143 173 V CB -1.109 30.570 31.823 -0.240 0.000 1.098 173 V HN 0.259 nan 8.190 nan 0.000 0.463 174 W N 1.576 122.481 121.300 -0.658 0.000 2.231 174 W HA 0.290 4.949 4.660 -0.002 0.000 0.341 174 W C 1.564 177.575 176.519 -0.847 0.000 1.298 174 W CA 0.266 57.175 57.345 -0.728 0.000 1.266 174 W CB 0.262 29.077 29.460 -1.074 0.000 1.172 174 W HN 0.287 nan 8.180 nan 0.000 0.568 175 E N 0.662 120.494 120.200 -0.614 0.000 2.160 175 E HA -0.291 4.058 4.350 -0.001 0.000 0.195 175 E C 2.046 178.209 176.600 -0.727 0.000 0.991 175 E CA 1.661 57.502 56.400 -0.931 0.000 0.810 175 E CB -0.268 29.066 29.700 -0.611 0.000 0.742 175 E HN 0.644 nan 8.360 nan 0.000 0.466 176 H N -0.693 118.144 119.070 -0.388 0.000 2.489 176 H HA 0.042 4.597 4.556 -0.001 0.000 0.295 176 H C 1.807 176.839 175.328 -0.492 0.000 1.082 176 H CA 0.894 56.709 56.048 -0.389 0.000 1.295 176 H CB -0.049 29.401 29.762 -0.522 0.000 1.380 176 H HN 0.138 nan 8.280 nan 0.000 0.548 177 A N 0.975 123.462 122.820 -0.556 0.000 2.066 177 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 177 A C 1.476 178.893 177.584 -0.278 0.000 1.157 177 A CA 1.026 52.822 52.037 -0.401 0.000 0.670 177 A CB -0.561 18.212 19.000 -0.377 0.000 0.804 177 A HN 0.775 nan 8.150 nan 0.000 0.453 178 Y N -7.220 112.840 120.300 -0.400 0.000 2.648 178 Y HA 0.381 4.930 4.550 -0.001 0.000 0.270 178 Y C 1.386 177.245 175.900 -0.069 0.000 1.043 178 Y CA -0.708 57.184 58.100 -0.347 0.000 1.238 178 Y CB -0.383 37.527 38.460 -0.917 0.000 1.385 178 Y HN 0.031 nan 8.280 nan 0.000 0.569 179 Y N 1.443 121.551 120.300 -0.319 0.000 2.242 179 Y HA -0.090 4.459 4.550 -0.001 0.000 0.291 179 Y C 2.019 177.892 175.900 -0.046 0.000 1.137 179 Y CA 1.999 59.988 58.100 -0.185 0.000 1.181 179 Y CB 0.003 38.297 38.460 -0.277 0.000 0.989 179 Y HN 0.201 nan 8.280 nan 0.000 0.527 180 L N -0.238 121.002 121.223 0.029 0.000 2.083 180 L HA -0.267 4.072 4.340 -0.001 0.000 0.209 180 L C 2.244 179.055 176.870 -0.098 0.000 1.083 180 L CA 1.760 56.596 54.840 -0.007 0.000 0.752 180 L CB -0.475 41.597 42.059 0.021 0.000 0.899 180 L HN 0.348 nan 8.230 nan 0.000 0.433 181 N N -1.363 117.249 118.700 -0.146 0.000 2.402 181 N HA -0.068 4.672 4.740 -0.001 0.000 0.174 181 N C 1.292 176.455 175.510 -0.579 0.000 1.027 181 N CA 0.547 53.368 53.050 -0.382 0.000 0.891 181 N CB 0.476 38.654 38.487 -0.516 0.000 1.016 181 N HN 0.276 nan 8.380 nan 0.000 0.439 182 Y N 0.482 120.754 120.300 -0.047 0.000 2.453 182 Y HA 0.199 4.748 4.550 -0.001 0.000 0.247 182 Y C 0.786 176.569 175.900 -0.195 0.000 1.124 182 Y CA -0.549 57.517 58.100 -0.057 0.000 1.243 182 Y CB 0.551 39.025 38.460 0.024 0.000 1.213 182 Y HN -0.122 nan 8.280 nan 0.000 0.523 183 Q N 0.360 119.928 119.800 -0.385 0.000 1.922 183 Q HA -0.409 3.930 4.340 -0.001 0.000 0.422 183 Q C 1.179 176.826 176.000 -0.588 0.000 0.813 183 Q CA 2.168 57.282 55.803 -1.148 0.000 0.816 183 Q CB -1.166 27.168 28.738 -0.674 0.000 3.720 183 Q HN 0.691 nan 8.270 nan 0.000 0.796 184 N N -0.049 118.509 118.700 -0.236 0.000 2.519 184 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 184 N C 0.170 175.726 175.510 0.076 0.000 1.062 184 N CA 1.157 54.271 53.050 0.107 0.000 0.910 184 N CB -0.129 38.414 38.487 0.094 0.000 0.958 184 N HN 0.245 nan 8.380 nan 0.000 0.445 185 R N 0.953 121.468 120.500 0.025 0.000 4.556 185 R HA 0.151 4.490 4.340 -0.001 0.000 0.197 185 R C 1.039 177.232 176.300 -0.177 0.000 1.791 185 R CA -0.291 55.795 56.100 -0.023 0.000 1.526 185 R CB 0.024 30.353 30.300 0.048 0.000 1.410 185 R HN 0.329 nan 8.270 nan 0.000 0.826 186 R N 1.504 121.806 120.500 -0.330 0.000 2.117 186 R HA -0.123 4.216 4.340 -0.001 0.000 0.243 186 R C -0.863 175.211 176.300 -0.378 0.000 1.143 186 R CA 1.508 57.219 56.100 -0.648 0.000 0.968 186 R CB -0.530 29.405 30.300 -0.609 0.000 0.863 186 R HN 0.245 nan 8.270 nan 0.000 0.444 187 P HA -0.084 nan 4.420 nan 0.000 0.218 187 P C 0.220 177.413 177.300 -0.178 0.000 1.149 187 P CA 1.298 64.294 63.100 -0.173 0.000 0.817 187 P CB -0.025 31.615 31.700 -0.100 0.000 0.785 188 D N -1.754 118.535 120.400 -0.185 0.000 2.117 188 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 188 D C 1.881 177.895 176.300 -0.477 0.000 0.987 188 D CA 1.061 54.949 54.000 -0.187 0.000 0.829 188 D CB -1.133 39.661 40.800 -0.009 0.000 0.961 188 D HN 0.254 nan 8.370 nan 0.000 0.460 189 Y N 1.177 120.887 120.300 -0.983 0.000 2.128 189 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 189 Y C 2.041 177.638 175.900 -0.505 0.000 1.154 189 Y CA 1.326 58.780 58.100 -1.076 0.000 1.149 189 Y CB -0.196 37.715 38.460 -0.915 0.000 0.976 189 Y HN -0.079 nan 8.280 nan 0.000 0.505 190 L N 0.108 120.996 121.223 -0.557 0.000 2.046 190 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 190 L C 2.871 179.518 176.870 -0.372 0.000 1.077 190 L CA 1.127 55.634 54.840 -0.556 0.000 0.747 190 L CB -0.983 40.860 42.059 -0.360 0.000 0.896 190 L HN 0.406 nan 8.230 nan 0.000 0.432 191 A N 0.010 122.738 122.820 -0.154 0.000 1.902 191 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 191 A C 2.525 180.144 177.584 0.059 0.000 1.181 191 A CA 1.670 53.749 52.037 0.070 0.000 0.623 191 A CB -0.632 18.405 19.000 0.063 0.000 0.818 191 A HN 0.398 nan 8.150 nan 0.000 0.443 192 A N -1.286 121.512 122.820 -0.038 0.000 1.930 192 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 192 A C 1.979 179.516 177.584 -0.079 0.000 1.175 192 A CA 1.456 53.516 52.037 0.039 0.000 0.627 192 A CB -0.723 18.398 19.000 0.202 0.000 0.815 192 A HN 0.661 nan 8.150 nan 0.000 0.443 193 F N -0.362 119.348 119.950 -0.400 0.000 2.154 193 F HA -0.242 4.284 4.527 -0.002 0.000 0.301 193 F C 1.864 177.442 175.800 -0.371 0.000 1.087 193 F CA 1.579 59.288 58.000 -0.485 0.000 1.274 193 F CB -0.604 37.915 39.000 -0.803 0.000 1.009 193 F HN 0.444 nan 8.300 nan 0.000 0.485 194 W N 0.600 121.781 121.300 -0.198 0.000 2.364 194 W HA -0.212 4.448 4.660 0.001 0.000 0.281 194 W C 2.022 178.407 176.519 -0.223 0.000 1.219 194 W CA 1.191 58.423 57.345 -0.189 0.000 1.220 194 W CB -0.855 28.596 29.460 -0.014 0.000 1.127 194 W HN 0.068 nan 8.180 nan 0.000 0.556 195 N N -0.262 118.358 118.700 -0.133 0.000 2.459 195 N HA -0.097 4.642 4.740 -0.001 0.000 0.181 195 N C 1.389 176.710 175.510 -0.315 0.000 1.046 195 N CA 1.350 54.227 53.050 -0.289 0.000 0.904 195 N CB -0.095 37.930 38.487 -0.770 0.000 0.964 195 N HN 0.092 nan 8.380 nan 0.000 0.444 196 V N -2.924 116.757 119.914 -0.388 0.000 3.427 196 V HA 0.309 4.429 4.120 -0.001 0.000 0.305 196 V C 0.366 176.168 176.094 -0.486 0.000 1.412 196 V CA -0.431 61.657 62.300 -0.352 0.000 1.086 196 V CB -0.358 31.309 31.823 -0.260 0.000 0.964 196 V HN -0.184 nan 8.190 nan 0.000 0.439 197 V N 2.684 122.227 119.914 -0.618 0.000 2.585 197 V HA 0.091 4.210 4.120 -0.001 0.000 0.296 197 V C 0.590 176.333 176.094 -0.585 0.000 1.035 197 V CA 0.448 62.277 62.300 -0.784 0.000 1.084 197 V CB 0.489 31.695 31.823 -1.029 0.000 0.953 197 V HN 0.735 nan 8.190 nan 0.000 0.483 198 N N 3.499 121.912 118.700 -0.478 0.000 2.558 198 N HA 0.173 4.912 4.740 -0.001 0.000 0.233 198 N C 0.424 175.786 175.510 -0.247 0.000 1.038 198 N CA -0.524 52.378 53.050 -0.247 0.000 0.934 198 N CB 0.361 38.782 38.487 -0.109 0.000 1.175 198 N HN 0.721 nan 8.380 nan 0.000 0.512 199 W N 1.878 123.157 121.300 -0.035 0.000 2.467 199 W HA -0.034 4.626 4.660 -0.000 0.000 0.275 199 W C 1.556 178.061 176.519 -0.023 0.000 1.239 199 W CA -0.151 57.170 57.345 -0.039 0.000 1.266 199 W CB 0.238 29.640 29.460 -0.095 0.000 1.112 199 W HN 0.541 nan 8.180 nan 0.000 0.576 200 D N 0.311 120.809 120.400 0.163 0.000 2.123 200 D HA -0.225 4.415 4.640 -0.001 0.000 0.196 200 D C 1.844 178.199 176.300 0.092 0.000 0.992 200 D CA 1.776 55.841 54.000 0.107 0.000 0.833 200 D CB -0.431 40.413 40.800 0.073 0.000 0.954 200 D HN 0.198 nan 8.370 nan 0.000 0.455 201 E N 0.509 120.747 120.200 0.063 0.000 2.107 201 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 201 E C 2.004 178.649 176.600 0.076 0.000 0.982 201 E CA 0.562 56.996 56.400 0.057 0.000 0.809 201 E CB -0.135 29.585 29.700 0.035 0.000 0.756 201 E HN 0.020 nan 8.360 nan 0.000 0.459 202 V N 0.348 120.301 119.914 0.066 0.000 2.343 202 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 202 V C 2.348 178.563 176.094 0.202 0.000 1.051 202 V CA 1.944 64.315 62.300 0.119 0.000 1.036 202 V CB -0.660 31.216 31.823 0.088 0.000 0.654 202 V HN 0.252 nan 8.190 nan 0.000 0.451 203 S N -0.771 115.053 115.700 0.206 0.000 2.382 203 S HA -0.198 4.271 4.470 -0.001 0.000 0.228 203 S C 2.006 176.727 174.600 0.203 0.000 1.027 203 S CA 1.396 59.727 58.200 0.217 0.000 0.991 203 S CB -0.240 63.056 63.200 0.160 0.000 0.823 203 S HN 0.567 nan 8.310 nan 0.000 0.469 204 K N 0.901 121.385 120.400 0.139 0.000 2.032 204 K HA -0.037 4.282 4.320 -0.001 0.000 0.209 204 K C 2.395 179.054 176.600 0.098 0.000 1.048 204 K CA 1.151 57.498 56.287 0.100 0.000 0.927 204 K CB -0.119 32.426 32.500 0.075 0.000 0.712 204 K HN 0.218 nan 8.250 nan 0.000 0.441 205 R N -0.663 119.909 120.500 0.121 0.000 2.092 205 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 205 R C 2.245 178.629 176.300 0.141 0.000 1.119 205 R CA 1.444 57.612 56.100 0.113 0.000 0.970 205 R CB -0.345 30.028 30.300 0.123 0.000 0.864 205 R HN 0.336 nan 8.270 nan 0.000 0.440 206 Y N 1.193 121.535 120.300 0.070 0.000 2.181 206 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 206 Y C 2.341 178.268 175.900 0.044 0.000 1.146 206 Y CA 1.409 59.549 58.100 0.065 0.000 1.164 206 Y CB -0.134 38.371 38.460 0.075 0.000 0.982 206 Y HN 0.056 nan 8.280 nan 0.000 0.515 207 A N 0.725 123.508 122.820 -0.061 0.000 1.902 207 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 207 A C 2.357 179.859 177.584 -0.137 0.000 1.181 207 A CA 1.867 53.816 52.037 -0.146 0.000 0.623 207 A CB -1.513 17.479 19.000 -0.013 0.000 0.818 207 A HN 0.629 nan 8.150 nan 0.000 0.443 208 A N -0.804 121.979 122.820 -0.062 0.000 2.019 208 A HA 0.235 4.554 4.320 -0.001 0.000 0.219 208 A C 2.248 179.790 177.584 -0.068 0.000 1.164 208 A CA 1.995 54.004 52.037 -0.047 0.000 0.644 208 A CB -0.546 18.448 19.000 -0.010 0.000 0.805 208 A HN 1.064 nan 8.150 nan 0.000 0.449 209 A N -0.168 122.594 122.820 -0.096 0.000 2.140 209 A HA 0.231 4.550 4.320 -0.001 0.000 0.209 209 A C 1.287 178.792 177.584 -0.130 0.000 1.181 209 A CA 0.577 52.569 52.037 -0.076 0.000 0.824 209 A CB -0.171 18.825 19.000 -0.007 0.000 0.879 209 A HN 0.639 nan 8.150 nan 0.000 0.480 210 K N 0.000 120.225 120.400 -0.291 0.000 2.780 210 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 210 K CA 0.000 56.095 56.287 -0.321 0.000 0.838 210 K CB 0.000 32.100 32.500 -0.666 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543