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 1s3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVLMGLPG AGKGTQADRI VEKYGTPHIS TGDMFRAAIQ EGTELGVKAK DATA SEQUENCE SFMDQGALVP DEVTIGIVRE RLSKSDCDNG FLLDGFPRTV PQAEALDQLL DATA SEQUENCE ADMGRKIEHV LNIQVEKEEL IARLTGRRIC KVCGTSYHLL FNPPQVEGKC DATA SEQUENCE DKDGGELYQR ADDNPDTVTN RLEVNMNQTA PLLAFYDSKE VLVNINGQKD DATA SEQUENCE IKDVFKDLDV ILQGNGQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.094 176.300 -0.344 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 N N 1.329 119.767 118.700 -0.436 0.000 2.558 2 N HA 0.650 5.391 4.740 0.002 0.000 0.233 2 N C -1.030 174.240 175.510 -0.399 0.000 1.038 2 N CA -0.043 52.533 53.050 -0.790 0.000 0.934 2 N CB 0.702 38.773 38.487 -0.693 0.000 1.175 2 N HN 0.532 nan 8.380 nan 0.000 0.512 3 I N 0.643 121.050 120.570 -0.271 0.000 2.750 3 I HA 0.478 4.649 4.170 0.002 0.000 0.308 3 I C -0.084 176.085 176.117 0.087 0.000 1.016 3 I CA -1.103 60.163 61.300 -0.057 0.000 1.098 3 I CB 2.057 40.023 38.000 -0.056 0.000 1.279 3 I HN -0.081 nan 8.210 nan 0.000 0.454 4 V N 5.726 125.670 119.914 0.051 0.000 2.524 4 V HA 0.334 4.455 4.120 0.002 0.000 0.297 4 V C -0.446 175.669 176.094 0.034 0.000 1.035 4 V CA -0.424 61.926 62.300 0.083 0.000 0.867 4 V CB 1.916 33.758 31.823 0.032 0.000 1.004 4 V HN 0.448 nan 8.190 nan 0.000 0.426 5 L N 6.733 128.002 121.223 0.077 0.000 2.259 5 L HA 0.621 4.962 4.340 0.002 0.000 0.288 5 L C 0.112 177.023 176.870 0.069 0.000 1.051 5 L CA -0.058 54.816 54.840 0.056 0.000 0.824 5 L CB 0.952 43.058 42.059 0.079 0.000 1.206 5 L HN 0.739 nan 8.230 nan 0.000 0.429 6 M N 2.184 121.810 119.600 0.042 0.000 2.777 6 M HA 1.017 5.499 4.480 0.002 0.000 0.307 6 M C -0.164 176.164 176.300 0.046 0.000 1.228 6 M CA -0.547 54.786 55.300 0.055 0.000 0.871 6 M CB 2.438 35.072 32.600 0.057 0.000 1.721 6 M HN 0.410 nan 8.290 nan 0.000 0.487 7 G N 0.728 109.558 108.800 0.050 0.000 2.358 7 G HA2 0.306 4.267 3.960 0.002 0.000 0.303 7 G HA3 0.306 4.267 3.960 0.002 0.000 0.303 7 G C -1.616 173.311 174.900 0.045 0.000 1.537 7 G CA -1.216 43.909 45.100 0.042 0.000 0.928 7 G HN 0.907 nan 8.290 nan 0.000 0.656 8 L N 0.824 122.070 121.223 0.038 0.000 2.482 8 L HA 0.239 4.580 4.340 0.002 0.000 0.273 8 L C -1.654 175.242 176.870 0.044 0.000 1.228 8 L CA -1.264 53.599 54.840 0.038 0.000 0.827 8 L CB 0.520 42.598 42.059 0.032 0.000 1.099 8 L HN 0.258 nan 8.230 nan 0.000 0.494 9 P HA 0.015 nan 4.420 nan 0.000 0.258 9 P C 0.498 177.829 177.300 0.052 0.000 1.187 9 P CA 0.912 64.042 63.100 0.051 0.000 0.767 9 P CB 0.425 32.154 31.700 0.048 0.000 0.770 10 G N 3.302 112.135 108.800 0.056 0.000 2.159 10 G HA2 -0.252 3.709 3.960 0.002 0.000 0.227 10 G HA3 -0.252 3.709 3.960 0.002 0.000 0.227 10 G C 1.009 175.938 174.900 0.049 0.000 0.986 10 G CA 0.131 45.266 45.100 0.059 0.000 0.651 10 G HN 0.641 nan 8.290 nan 0.000 0.523 11 A N 0.046 122.892 122.820 0.043 0.000 2.168 11 A HA 0.514 4.835 4.320 0.002 0.000 0.215 11 A C 2.494 180.097 177.584 0.031 0.000 1.152 11 A CA 2.108 54.164 52.037 0.033 0.000 0.716 11 A CB -0.440 18.579 19.000 0.032 0.000 0.794 11 A HN 2.505 nan 8.150 nan 0.000 0.465 12 G N -1.014 107.810 108.800 0.040 0.000 2.141 12 G HA2 -0.215 3.746 3.960 0.002 0.000 0.195 12 G HA3 -0.215 3.746 3.960 0.002 0.000 0.195 12 G C 0.648 175.572 174.900 0.041 0.000 1.012 12 G CA 0.600 45.722 45.100 0.036 0.000 0.696 12 G HN 0.471 nan 8.290 nan 0.000 0.508 13 K N 0.053 120.485 120.400 0.053 0.000 2.002 13 K HA 0.081 4.403 4.320 0.002 0.000 0.209 13 K C 2.816 179.458 176.600 0.069 0.000 1.048 13 K CA 1.743 58.070 56.287 0.067 0.000 0.930 13 K CB -0.407 32.148 32.500 0.090 0.000 0.714 13 K HN 0.411 nan 8.250 nan 0.000 0.438 14 G N 0.223 109.073 108.800 0.083 0.000 2.421 14 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 14 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 14 G C 1.491 176.391 174.900 -0.001 0.000 1.171 14 G CA 1.488 46.635 45.100 0.078 0.000 0.775 14 G HN 0.238 nan 8.290 nan 0.000 0.543 15 T N 0.984 115.536 114.554 -0.004 0.000 2.653 15 T HA -0.174 4.177 4.350 0.002 0.000 0.268 15 T C 2.418 177.110 174.700 -0.013 0.000 1.035 15 T CA 1.647 63.729 62.100 -0.031 0.000 1.154 15 T CB -0.194 68.664 68.868 -0.016 0.000 0.862 15 T HN 0.192 nan 8.240 nan 0.000 0.441 16 Q N 0.172 119.988 119.800 0.026 0.000 2.297 16 Q HA 0.185 4.526 4.340 0.002 0.000 0.204 16 Q C 2.636 178.675 176.000 0.065 0.000 0.962 16 Q CA 0.982 56.837 55.803 0.086 0.000 0.879 16 Q CB -0.483 28.312 28.738 0.096 0.000 0.947 16 Q HN 0.594 nan 8.270 nan 0.000 0.462 17 A N 1.570 124.368 122.820 -0.035 0.000 1.877 17 A HA -0.188 4.133 4.320 0.002 0.000 0.216 17 A C 1.703 179.178 177.584 -0.182 0.000 1.186 17 A CA 1.634 53.565 52.037 -0.176 0.000 0.620 17 A CB -0.372 18.355 19.000 -0.455 0.000 0.822 17 A HN 0.191 nan 8.150 nan 0.000 0.443 18 D N -0.470 119.840 120.400 -0.150 0.000 2.182 18 D HA -0.138 4.504 4.640 0.002 0.000 0.201 18 D C 2.133 178.397 176.300 -0.061 0.000 0.986 18 D CA 1.158 55.096 54.000 -0.104 0.000 0.847 18 D CB -0.273 40.475 40.800 -0.087 0.000 0.942 18 D HN 0.479 nan 8.370 nan 0.000 0.467 19 R N -0.139 120.336 120.500 -0.041 0.000 2.093 19 R HA 0.127 4.468 4.340 0.002 0.000 0.224 19 R C 2.483 178.871 176.300 0.145 0.000 1.101 19 R CA 0.376 56.419 56.100 -0.096 0.000 0.979 19 R CB 0.012 30.130 30.300 -0.303 0.000 0.877 19 R HN 0.210 nan 8.270 nan 0.000 0.441 20 I N 0.813 121.557 120.570 0.289 0.000 2.439 20 I HA -0.217 3.954 4.170 0.002 0.000 0.251 20 I C 2.368 178.653 176.117 0.280 0.000 1.139 20 I CA 0.964 62.488 61.300 0.373 0.000 1.438 20 I CB -0.240 37.866 38.000 0.178 0.000 1.085 20 I HN 0.062 nan 8.210 nan 0.000 0.427 21 V N -1.600 118.386 119.914 0.120 0.000 2.307 21 V HA -0.190 3.931 4.120 0.002 0.000 0.245 21 V C 2.192 178.339 176.094 0.089 0.000 1.045 21 V CA 1.357 63.715 62.300 0.096 0.000 1.024 21 V CB -0.876 30.965 31.823 0.031 0.000 0.651 21 V HN 0.331 nan 8.190 nan 0.000 0.449 22 E N 0.971 121.197 120.200 0.043 0.000 2.026 22 E HA -0.290 4.061 4.350 0.002 0.000 0.206 22 E C 2.297 178.888 176.600 -0.014 0.000 1.028 22 E CA 2.398 58.797 56.400 -0.001 0.000 0.845 22 E CB -0.327 29.343 29.700 -0.050 0.000 0.772 22 E HN 0.658 nan 8.360 nan 0.000 0.462 23 K N -0.227 120.160 120.400 -0.023 0.000 2.001 23 K HA -0.184 4.137 4.320 0.002 0.000 0.214 23 K C 2.138 178.543 176.600 -0.325 0.000 1.050 23 K CA 1.888 58.044 56.287 -0.219 0.000 0.934 23 K CB -0.294 32.002 32.500 -0.339 0.000 0.718 23 K HN 0.232 nan 8.250 nan 0.000 0.443 24 Y N -0.548 119.784 120.300 0.053 0.000 2.462 24 Y HA 0.234 4.786 4.550 0.002 0.000 0.261 24 Y C 1.117 177.035 175.900 0.030 0.000 1.146 24 Y CA 0.060 58.182 58.100 0.036 0.000 1.283 24 Y CB 0.186 38.664 38.460 0.031 0.000 1.090 24 Y HN 0.222 nan 8.280 nan 0.000 0.526 25 G N 2.239 111.132 108.800 0.154 0.000 2.393 25 G HA2 -0.285 3.676 3.960 0.002 0.000 0.299 25 G HA3 -0.285 3.676 3.960 0.002 0.000 0.299 25 G C 0.121 175.091 174.900 0.116 0.000 0.990 25 G CA 0.648 45.811 45.100 0.106 0.000 1.118 25 G HN 0.460 nan 8.290 nan 0.000 0.513 26 T N -1.578 113.058 114.554 0.135 0.000 2.867 26 T HA 0.641 4.992 4.350 0.002 0.000 0.282 26 T C -2.258 172.525 174.700 0.138 0.000 1.000 26 T CA -2.039 60.135 62.100 0.123 0.000 1.042 26 T CB 2.496 71.425 68.868 0.102 0.000 0.973 26 T HN 0.035 nan 8.240 nan 0.000 0.465 27 P HA 0.025 nan 4.420 nan 0.000 0.258 27 P C -0.340 177.082 177.300 0.203 0.000 1.187 27 P CA 0.143 63.334 63.100 0.151 0.000 0.767 27 P CB -0.182 31.596 31.700 0.131 0.000 0.770 28 H N 4.994 124.104 119.070 0.066 0.000 2.934 28 H HA 0.241 4.798 4.556 0.002 0.000 0.273 28 H C -0.348 174.997 175.328 0.028 0.000 1.121 28 H CA -0.516 55.568 56.048 0.059 0.000 1.451 28 H CB 0.100 29.893 29.762 0.051 0.000 1.469 28 H HN 0.335 nan 8.280 nan 0.000 0.476 29 I N 4.822 125.388 120.570 -0.007 0.000 2.330 29 I HA 0.045 4.216 4.170 0.002 0.000 0.286 29 I C -0.065 175.917 176.117 -0.224 0.000 1.025 29 I CA -0.247 60.957 61.300 -0.160 0.000 1.197 29 I CB 1.413 39.322 38.000 -0.150 0.000 1.358 29 I HN 0.404 nan 8.210 nan 0.000 0.467 30 S N 3.650 119.150 115.700 -0.333 0.000 2.596 30 S HA 0.250 4.721 4.470 0.002 0.000 0.318 30 S C 1.132 175.635 174.600 -0.160 0.000 1.097 30 S CA -0.546 57.514 58.200 -0.232 0.000 1.080 30 S CB 1.092 64.098 63.200 -0.324 0.000 0.991 30 S HN 0.758 nan 8.310 nan 0.000 0.471 31 T N 2.887 117.388 114.554 -0.088 0.000 2.788 31 T HA -0.021 4.330 4.350 0.002 0.000 0.268 31 T C 2.054 176.786 174.700 0.054 0.000 1.044 31 T CA 1.349 63.376 62.100 -0.121 0.000 1.139 31 T CB -0.984 67.919 68.868 0.058 0.000 0.867 31 T HN 0.726 nan 8.240 nan 0.000 0.454 32 G N 1.583 110.471 108.800 0.148 0.000 2.442 32 G HA2 -0.210 3.751 3.960 0.002 0.000 0.219 32 G HA3 -0.210 3.751 3.960 0.002 0.000 0.219 32 G C 1.355 176.336 174.900 0.136 0.000 1.141 32 G CA 0.982 46.203 45.100 0.202 0.000 0.763 32 G HN 0.437 nan 8.290 nan 0.000 0.554 33 D N 0.186 120.602 120.400 0.026 0.000 2.149 33 D HA 0.001 4.642 4.640 0.002 0.000 0.201 33 D C 2.692 178.978 176.300 -0.024 0.000 0.972 33 D CA 0.571 54.571 54.000 -0.001 0.000 0.835 33 D CB -0.213 40.546 40.800 -0.069 0.000 0.966 33 D HN 0.298 nan 8.370 nan 0.000 0.476 34 M N -0.562 118.969 119.600 -0.115 0.000 2.117 34 M HA -0.104 4.377 4.480 0.002 0.000 0.262 34 M C 2.074 178.296 176.300 -0.129 0.000 1.065 34 M CA 1.227 56.413 55.300 -0.189 0.000 1.114 34 M CB -0.394 31.991 32.600 -0.359 0.000 1.361 34 M HN -0.028 nan 8.290 nan 0.000 0.408 35 F N -0.100 119.841 119.950 -0.015 0.000 2.134 35 F HA -0.206 4.322 4.527 0.002 0.000 0.299 35 F C 2.659 178.468 175.800 0.016 0.000 1.097 35 F CA 1.133 59.135 58.000 0.004 0.000 1.264 35 F CB -0.317 38.693 39.000 0.018 0.000 1.001 35 F HN 0.020 nan 8.300 nan 0.000 0.479 36 R N 0.244 120.872 120.500 0.212 0.000 2.127 36 R HA -0.143 4.198 4.340 0.002 0.000 0.238 36 R C 2.199 178.553 176.300 0.090 0.000 1.134 36 R CA 1.172 57.354 56.100 0.137 0.000 0.975 36 R CB -0.441 29.932 30.300 0.121 0.000 0.865 36 R HN 0.286 nan 8.270 nan 0.000 0.447 37 A N -0.039 122.818 122.820 0.061 0.000 1.874 37 A HA 0.030 4.351 4.320 0.002 0.000 0.214 37 A C 2.280 179.884 177.584 0.034 0.000 1.189 37 A CA 1.235 53.290 52.037 0.031 0.000 0.615 37 A CB -0.797 18.201 19.000 -0.003 0.000 0.830 37 A HN 0.404 nan 8.150 nan 0.000 0.443 38 A N 0.249 123.095 122.820 0.043 0.000 1.908 38 A HA -0.147 4.174 4.320 0.002 0.000 0.218 38 A C 2.110 179.732 177.584 0.063 0.000 1.181 38 A CA 1.656 53.723 52.037 0.050 0.000 0.627 38 A CB -0.692 18.357 19.000 0.081 0.000 0.818 38 A HN 0.515 nan 8.150 nan 0.000 0.445 39 I N -1.052 119.569 120.570 0.084 0.000 2.179 39 I HA -0.308 3.863 4.170 0.002 0.000 0.242 39 I C 2.825 178.968 176.117 0.044 0.000 1.088 39 I CA 1.869 63.211 61.300 0.070 0.000 1.357 39 I CB -0.452 37.596 38.000 0.080 0.000 1.051 39 I HN 0.476 nan 8.210 nan 0.000 0.409 40 Q N 0.632 120.457 119.800 0.040 0.000 2.224 40 Q HA -0.210 4.131 4.340 0.002 0.000 0.203 40 Q C 1.957 177.968 176.000 0.017 0.000 0.970 40 Q CA 1.300 57.117 55.803 0.024 0.000 0.865 40 Q CB 0.138 28.889 28.738 0.022 0.000 0.922 40 Q HN 0.529 nan 8.270 nan 0.000 0.445 41 E N -1.369 118.843 120.200 0.020 0.000 2.208 41 E HA -0.050 4.301 4.350 0.002 0.000 0.193 41 E C 0.954 177.563 176.600 0.015 0.000 0.988 41 E CA 0.551 56.959 56.400 0.014 0.000 0.828 41 E CB 0.205 29.912 29.700 0.011 0.000 0.763 41 E HN 0.562 nan 8.360 nan 0.000 0.478 42 G N 2.069 110.882 108.800 0.022 0.000 2.157 42 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 42 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 42 G C 0.560 175.475 174.900 0.024 0.000 0.979 42 G CA 0.405 45.518 45.100 0.022 0.000 0.650 42 G HN 0.383 nan 8.290 nan 0.000 0.529 43 T N -2.013 112.558 114.554 0.028 0.000 2.791 43 T HA 0.350 4.701 4.350 0.002 0.000 0.323 43 T C 1.190 175.913 174.700 0.038 0.000 1.082 43 T CA 0.813 62.930 62.100 0.029 0.000 1.084 43 T CB 1.423 70.309 68.868 0.029 0.000 0.992 43 T HN 0.358 nan 8.240 nan 0.000 0.547 44 E N -0.018 120.203 120.200 0.035 0.000 2.150 44 E HA -0.090 4.261 4.350 0.002 0.000 0.193 44 E C 1.959 178.593 176.600 0.057 0.000 0.985 44 E CA 0.590 57.013 56.400 0.039 0.000 0.814 44 E CB -0.128 29.591 29.700 0.032 0.000 0.752 44 E HN 0.729 nan 8.360 nan 0.000 0.466 45 L N -0.187 121.075 121.223 0.065 0.000 2.093 45 L HA -0.022 4.320 4.340 0.002 0.000 0.208 45 L C 2.283 179.232 176.870 0.131 0.000 1.085 45 L CA 1.652 56.550 54.840 0.097 0.000 0.755 45 L CB -0.443 41.670 42.059 0.089 0.000 0.904 45 L HN 0.213 nan 8.230 nan 0.000 0.435 46 G N -0.808 108.061 108.800 0.114 0.000 2.408 46 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 46 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 46 G C 1.458 176.414 174.900 0.094 0.000 1.150 46 G CA 0.880 46.055 45.100 0.125 0.000 0.776 46 G HN 0.312 nan 8.290 nan 0.000 0.542 47 V N 1.997 121.954 119.914 0.072 0.000 2.295 47 V HA -0.170 3.951 4.120 0.002 0.000 0.246 47 V C 2.845 178.978 176.094 0.065 0.000 1.049 47 V CA 2.470 64.802 62.300 0.054 0.000 1.024 47 V CB -0.425 31.422 31.823 0.041 0.000 0.648 47 V HN 0.602 nan 8.190 nan 0.000 0.447 48 K N 2.394 122.847 120.400 0.089 0.000 2.148 48 K HA 0.037 4.358 4.320 0.002 0.000 0.204 48 K C 1.939 178.653 176.600 0.190 0.000 1.050 48 K CA 1.852 58.217 56.287 0.131 0.000 0.942 48 K CB -0.983 31.598 32.500 0.135 0.000 0.724 48 K HN 0.304 nan 8.250 nan 0.000 0.446 49 A N 1.615 124.507 122.820 0.121 0.000 1.873 49 A HA -0.118 4.203 4.320 0.002 0.000 0.215 49 A C 2.248 179.858 177.584 0.044 0.000 1.186 49 A CA 1.755 53.802 52.037 0.017 0.000 0.616 49 A CB -0.639 18.318 19.000 -0.071 0.000 0.823 49 A HN 0.421 nan 8.150 nan 0.000 0.442 50 K N 0.111 120.539 120.400 0.047 0.000 2.127 50 K HA -0.179 4.142 4.320 0.002 0.000 0.208 50 K C 2.182 178.791 176.600 0.015 0.000 1.047 50 K CA 1.735 58.041 56.287 0.030 0.000 0.927 50 K CB -0.210 32.309 32.500 0.032 0.000 0.716 50 K HN 0.452 nan 8.250 nan 0.000 0.450 51 S N 0.326 116.026 115.700 -0.001 0.000 2.365 51 S HA -0.158 4.314 4.470 0.002 0.000 0.225 51 S C 1.652 176.130 174.600 -0.204 0.000 1.039 51 S CA 1.721 59.839 58.200 -0.136 0.000 1.033 51 S CB -0.413 62.637 63.200 -0.250 0.000 0.887 51 S HN 0.287 nan 8.310 nan 0.000 0.447 52 F N 1.250 121.152 119.950 -0.079 0.000 2.163 52 F HA 0.084 4.612 4.527 0.002 0.000 0.297 52 F C 2.432 178.181 175.800 -0.086 0.000 1.094 52 F CA 0.707 58.656 58.000 -0.086 0.000 1.290 52 F CB -0.657 38.272 39.000 -0.118 0.000 1.017 52 F HN 0.096 nan 8.300 nan 0.000 0.483 53 M N 0.004 119.654 119.600 0.083 0.000 2.080 53 M HA -0.237 4.244 4.480 0.002 0.000 0.260 53 M C 1.795 178.108 176.300 0.021 0.000 1.068 53 M CA 1.672 56.984 55.300 0.020 0.000 1.109 53 M CB -0.597 31.996 32.600 -0.012 0.000 1.342 53 M HN 0.024 nan 8.290 nan 0.000 0.405 54 D N 0.077 120.481 120.400 0.008 0.000 2.133 54 D HA -0.169 4.472 4.640 0.002 0.000 0.195 54 D C 2.153 178.451 176.300 -0.003 0.000 0.997 54 D CA 1.189 55.190 54.000 0.002 0.000 0.840 54 D CB -0.388 40.404 40.800 -0.014 0.000 0.947 54 D HN 0.397 nan 8.370 nan 0.000 0.452 55 Q N -0.660 119.131 119.800 -0.015 0.000 2.297 55 Q HA 0.053 4.394 4.340 0.002 0.000 0.204 55 Q C 1.521 177.527 176.000 0.010 0.000 0.962 55 Q CA 1.056 56.850 55.803 -0.015 0.000 0.879 55 Q CB 0.325 29.037 28.738 -0.042 0.000 0.947 55 Q HN 0.438 nan 8.270 nan 0.000 0.462 56 G N -0.061 108.754 108.800 0.026 0.000 2.144 56 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 56 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 56 G C 0.201 175.127 174.900 0.043 0.000 0.988 56 G CA 0.157 45.276 45.100 0.032 0.000 0.659 56 G HN 0.593 nan 8.290 nan 0.000 0.522 57 A N -0.152 122.710 122.820 0.070 0.000 2.282 57 A HA 0.855 5.176 4.320 0.002 0.000 0.319 57 A C 0.683 178.317 177.584 0.083 0.000 1.121 57 A CA -0.576 51.520 52.037 0.098 0.000 0.836 57 A CB 0.675 19.778 19.000 0.173 0.000 1.146 57 A HN 0.798 nan 8.150 nan 0.000 0.494 58 L N 0.961 122.204 121.223 0.033 0.000 2.461 58 L HA 0.186 4.527 4.340 0.002 0.000 0.272 58 L C -0.056 176.701 176.870 -0.189 0.000 1.197 58 L CA -0.441 54.369 54.840 -0.051 0.000 0.836 58 L CB 0.578 42.605 42.059 -0.053 0.000 1.105 58 L HN 0.406 nan 8.230 nan 0.000 0.477 59 V N 3.304 123.033 119.914 -0.309 0.000 2.583 59 V HA 0.140 4.262 4.120 0.002 0.000 0.287 59 V C -1.864 173.947 176.094 -0.472 0.000 1.051 59 V CA -1.410 60.537 62.300 -0.587 0.000 1.010 59 V CB 0.875 32.263 31.823 -0.724 0.000 0.988 59 V HN 0.662 nan 8.190 nan 0.000 0.478 60 P HA -0.043 nan 4.420 nan 0.000 0.263 60 P C 0.435 177.645 177.300 -0.149 0.000 1.168 60 P CA 0.298 63.178 63.100 -0.368 0.000 0.759 60 P CB 0.427 31.899 31.700 -0.379 0.000 0.782 61 D N 2.726 123.072 120.400 -0.089 0.000 2.106 61 D HA -0.210 4.431 4.640 0.002 0.000 0.191 61 D C 1.715 178.026 176.300 0.018 0.000 0.997 61 D CA 1.879 55.867 54.000 -0.019 0.000 0.834 61 D CB -0.322 40.456 40.800 -0.037 0.000 0.956 61 D HN 0.636 nan 8.370 nan 0.000 0.448 62 E N 0.791 120.988 120.200 -0.005 0.000 2.070 62 E HA -0.166 4.185 4.350 0.002 0.000 0.197 62 E C 2.119 178.736 176.600 0.028 0.000 1.004 62 E CA 1.297 57.702 56.400 0.009 0.000 0.805 62 E CB -0.757 28.942 29.700 -0.002 0.000 0.744 62 E HN 0.105 nan 8.360 nan 0.000 0.451 63 V N 1.154 121.086 119.914 0.029 0.000 2.261 63 V HA -0.283 3.838 4.120 0.002 0.000 0.246 63 V C 2.429 178.596 176.094 0.122 0.000 1.047 63 V CA 2.334 64.677 62.300 0.071 0.000 1.015 63 V CB -0.917 30.957 31.823 0.086 0.000 0.642 63 V HN 0.481 nan 8.190 nan 0.000 0.446 64 T N 0.232 114.903 114.554 0.194 0.000 2.746 64 T HA -0.134 4.217 4.350 0.002 0.000 0.267 64 T C 1.802 176.583 174.700 0.135 0.000 1.039 64 T CA 1.821 64.081 62.100 0.267 0.000 1.142 64 T CB -0.288 68.810 68.868 0.384 0.000 0.866 64 T HN 0.345 nan 8.240 nan 0.000 0.444 65 I N 1.150 121.815 120.570 0.157 0.000 2.226 65 I HA -0.092 4.079 4.170 0.002 0.000 0.245 65 I C 2.908 179.022 176.117 -0.004 0.000 1.100 65 I CA 1.179 62.559 61.300 0.133 0.000 1.374 65 I CB -0.874 37.198 38.000 0.119 0.000 1.057 65 I HN 0.307 nan 8.210 nan 0.000 0.413 66 G N 2.353 111.149 108.800 -0.006 0.000 2.553 66 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 66 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 66 G C 1.648 176.490 174.900 -0.096 0.000 1.195 66 G CA 1.398 46.475 45.100 -0.038 0.000 0.779 66 G HN 0.605 nan 8.290 nan 0.000 0.577 67 I N -1.180 119.308 120.570 -0.137 0.000 2.493 67 I HA -0.040 4.131 4.170 0.002 0.000 0.254 67 I C 2.273 178.217 176.117 -0.289 0.000 1.160 67 I CA 0.832 62.001 61.300 -0.218 0.000 1.445 67 I CB -0.369 37.439 38.000 -0.320 0.000 1.086 67 I HN 0.041 nan 8.210 nan 0.000 0.433 68 V N 1.361 121.064 119.914 -0.350 0.000 2.591 68 V HA -0.123 3.998 4.120 0.002 0.000 0.249 68 V C 2.800 178.700 176.094 -0.324 0.000 1.053 68 V CA 1.795 63.802 62.300 -0.487 0.000 1.068 68 V CB -0.803 30.473 31.823 -0.911 0.000 0.689 68 V HN 0.418 nan 8.190 nan 0.000 0.462 69 R N 0.754 121.131 120.500 -0.205 0.000 2.081 69 R HA -0.186 4.155 4.340 0.002 0.000 0.235 69 R C 2.276 178.497 176.300 -0.132 0.000 1.131 69 R CA 2.111 58.132 56.100 -0.133 0.000 0.960 69 R CB -0.351 29.904 30.300 -0.075 0.000 0.856 69 R HN 0.636 nan 8.270 nan 0.000 0.436 70 E N -0.486 119.634 120.200 -0.135 0.000 2.046 70 E HA -0.186 4.166 4.350 0.002 0.000 0.190 70 E C 1.951 178.472 176.600 -0.133 0.000 0.982 70 E CA 0.613 56.944 56.400 -0.115 0.000 0.800 70 E CB -0.021 29.617 29.700 -0.104 0.000 0.756 70 E HN 0.077 nan 8.360 nan 0.000 0.449 71 R N 0.680 121.072 120.500 -0.179 0.000 2.092 71 R HA -0.053 4.288 4.340 0.002 0.000 0.231 71 R C 2.323 178.509 176.300 -0.191 0.000 1.119 71 R CA 0.866 56.856 56.100 -0.184 0.000 0.970 71 R CB -0.534 29.627 30.300 -0.233 0.000 0.864 71 R HN 0.321 nan 8.270 nan 0.000 0.440 72 L N 0.809 121.886 121.223 -0.244 0.000 2.313 72 L HA -0.065 4.276 4.340 0.002 0.000 0.214 72 L C 1.937 178.716 176.870 -0.152 0.000 1.119 72 L CA 1.162 55.836 54.840 -0.278 0.000 0.809 72 L CB -0.214 41.603 42.059 -0.404 0.000 0.933 72 L HN 0.202 nan 8.230 nan 0.000 0.449 73 S N -1.499 114.134 115.700 -0.112 0.000 2.607 73 S HA 0.006 4.477 4.470 0.002 0.000 0.224 73 S C 0.792 175.367 174.600 -0.042 0.000 0.969 73 S CA -0.075 58.089 58.200 -0.060 0.000 0.927 73 S CB -0.202 62.966 63.200 -0.053 0.000 0.772 73 S HN 0.234 nan 8.310 nan 0.000 0.533 74 K N 1.226 121.595 120.400 -0.052 0.000 2.154 74 K HA 0.361 4.682 4.320 0.002 0.000 0.264 74 K C 0.925 177.520 176.600 -0.007 0.000 1.008 74 K CA -0.070 56.198 56.287 -0.032 0.000 0.937 74 K CB 0.794 33.269 32.500 -0.041 0.000 1.002 74 K HN 0.082 nan 8.250 nan 0.000 0.469 75 S N 1.391 117.092 115.700 0.002 0.000 2.387 75 S HA -0.165 4.306 4.470 0.002 0.000 0.230 75 S C 0.851 175.469 174.600 0.030 0.000 1.035 75 S CA 1.670 59.880 58.200 0.016 0.000 1.014 75 S CB -0.282 62.925 63.200 0.012 0.000 0.836 75 S HN 0.782 nan 8.310 nan 0.000 0.466 76 D N 0.133 120.548 120.400 0.026 0.000 2.982 76 D HA 0.105 4.746 4.640 0.002 0.000 0.238 76 D C 0.159 176.500 176.300 0.069 0.000 1.168 76 D CA -0.061 53.964 54.000 0.042 0.000 0.947 76 D CB -0.648 40.171 40.800 0.032 0.000 1.147 76 D HN 0.294 nan 8.370 nan 0.000 0.450 77 C N -0.760 118.595 119.300 0.092 0.000 4.183 77 C HA 0.051 4.512 4.460 0.002 0.000 0.332 77 C C 1.649 176.765 174.990 0.210 0.000 2.007 77 C CA -0.540 58.587 59.018 0.181 0.000 1.657 77 C CB 0.337 28.152 27.740 0.124 0.000 3.022 77 C HN 0.372 nan 8.230 nan 0.000 0.579 78 D N 1.841 122.312 120.400 0.119 0.000 2.144 78 D HA -0.086 4.555 4.640 0.002 0.000 0.200 78 D C 1.359 177.702 176.300 0.072 0.000 0.978 78 D CA 1.146 55.202 54.000 0.094 0.000 0.833 78 D CB -0.076 40.759 40.800 0.058 0.000 0.961 78 D HN 0.560 nan 8.370 nan 0.000 0.470 79 N N 0.214 118.951 118.700 0.062 0.000 2.463 79 N HA 0.070 4.812 4.740 0.002 0.000 0.181 79 N C 1.063 176.577 175.510 0.007 0.000 1.078 79 N CA 0.415 53.486 53.050 0.034 0.000 0.902 79 N CB 1.540 40.050 38.487 0.038 0.000 0.970 79 N HN 0.154 nan 8.380 nan 0.000 0.451 80 G N 0.530 109.343 108.800 0.022 0.000 2.352 80 G HA2 0.332 4.293 3.960 0.002 0.000 0.302 80 G HA3 0.332 4.293 3.960 0.002 0.000 0.302 80 G C -2.033 172.898 174.900 0.052 0.000 1.370 80 G CA -0.914 44.128 45.100 -0.098 0.000 0.918 80 G HN 0.114 nan 8.290 nan 0.000 0.610 81 F N -1.991 117.974 119.950 0.025 0.000 2.746 81 F HA 0.742 5.270 4.527 0.002 0.000 0.311 81 F C -1.833 173.990 175.800 0.038 0.000 1.135 81 F CA -1.567 56.452 58.000 0.033 0.000 0.954 81 F CB 1.410 40.423 39.000 0.022 0.000 1.276 81 F HN 0.789 nan 8.300 nan 0.000 0.440 82 L N 3.856 125.300 121.223 0.369 0.000 2.356 82 L HA 0.574 4.915 4.340 0.002 0.000 0.264 82 L C -1.279 175.779 176.870 0.313 0.000 1.029 82 L CA -0.566 54.440 54.840 0.277 0.000 0.897 82 L CB 0.756 42.930 42.059 0.192 0.000 1.256 82 L HN 0.740 nan 8.230 nan 0.000 0.444 83 L N 3.641 125.063 121.223 0.332 0.000 2.416 83 L HA 0.303 4.644 4.340 0.002 0.000 0.272 83 L C -0.276 176.725 176.870 0.217 0.000 1.161 83 L CA 0.046 55.022 54.840 0.225 0.000 0.845 83 L CB 0.821 43.041 42.059 0.269 0.000 1.119 83 L HN 0.569 nan 8.230 nan 0.000 0.464 84 D N 2.200 122.709 120.400 0.182 0.000 2.620 84 D HA 0.402 5.043 4.640 0.002 0.000 0.252 84 D C 0.507 176.909 176.300 0.171 0.000 1.207 84 D CA 0.167 54.285 54.000 0.196 0.000 0.884 84 D CB 1.636 42.612 40.800 0.294 0.000 1.262 84 D HN 0.676 nan 8.370 nan 0.000 0.552 85 G N 3.081 111.985 108.800 0.173 0.000 2.160 85 G HA2 -0.209 3.753 3.960 0.002 0.000 0.244 85 G HA3 -0.209 3.753 3.960 0.002 0.000 0.244 85 G C -0.170 174.876 174.900 0.243 0.000 1.022 85 G CA 0.296 45.498 45.100 0.169 0.000 0.741 85 G HN 0.541 nan 8.290 nan 0.000 0.508 86 F N 0.848 120.838 119.950 0.066 0.000 2.622 86 F HA 0.604 5.132 4.527 0.002 0.000 0.318 86 F C -2.524 173.329 175.800 0.089 0.000 1.135 86 F CA -1.645 56.392 58.000 0.062 0.000 1.015 86 F CB 2.240 41.257 39.000 0.029 0.000 1.275 86 F HN -0.005 nan 8.300 nan 0.000 0.457 87 P HA 0.392 nan 4.420 nan 0.000 0.278 87 P C -0.817 176.276 177.300 -0.345 0.000 1.266 87 P CA -0.312 62.212 63.100 -0.959 0.000 0.807 87 P CB 1.756 32.966 31.700 -0.817 0.000 1.094 88 R N -1.033 119.276 120.500 -0.319 0.000 2.487 88 R HA 0.197 4.538 4.340 0.002 0.000 0.272 88 R C 0.449 176.662 176.300 -0.144 0.000 0.928 88 R CA 0.228 56.247 56.100 -0.136 0.000 1.077 88 R CB 0.541 30.805 30.300 -0.059 0.000 1.265 88 R HN 0.630 nan 8.270 nan 0.000 0.537 89 T N -3.903 110.519 114.554 -0.220 0.000 2.883 89 T HA 0.259 4.610 4.350 0.002 0.000 0.296 89 T C 1.072 175.600 174.700 -0.286 0.000 1.117 89 T CA -0.803 61.177 62.100 -0.199 0.000 1.006 89 T CB 2.071 70.847 68.868 -0.155 0.000 1.191 89 T HN -0.258 nan 8.240 nan 0.000 0.508 90 V N 1.565 121.310 119.914 -0.282 0.000 2.343 90 V HA -0.017 4.104 4.120 0.002 0.000 0.247 90 V C -0.738 175.137 176.094 -0.364 0.000 1.051 90 V CA 1.543 63.596 62.300 -0.410 0.000 1.036 90 V CB -1.527 30.105 31.823 -0.320 0.000 0.654 90 V HN 0.731 nan 8.190 nan 0.000 0.451 91 P HA -0.175 nan 4.420 nan 0.000 0.215 91 P C 1.793 178.990 177.300 -0.173 0.000 1.153 91 P CA 1.402 64.401 63.100 -0.168 0.000 0.853 91 P CB -0.059 31.575 31.700 -0.109 0.000 0.788 92 Q N -0.682 118.988 119.800 -0.215 0.000 2.096 92 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 92 Q C 2.241 178.069 176.000 -0.287 0.000 0.982 92 Q CA 1.687 57.335 55.803 -0.259 0.000 0.850 92 Q CB -0.796 27.618 28.738 -0.540 0.000 0.901 92 Q HN 0.179 nan 8.270 nan 0.000 0.422 93 A N 1.182 123.770 122.820 -0.387 0.000 1.908 93 A HA -0.218 4.103 4.320 0.002 0.000 0.218 93 A C 1.999 179.427 177.584 -0.259 0.000 1.181 93 A CA 1.354 53.147 52.037 -0.406 0.000 0.627 93 A CB -0.298 18.164 19.000 -0.897 0.000 0.818 93 A HN 0.202 nan 8.150 nan 0.000 0.445 94 E N -0.346 119.687 120.200 -0.278 0.000 2.072 94 E HA -0.051 4.300 4.350 0.002 0.000 0.190 94 E C 2.388 178.991 176.600 0.005 0.000 0.982 94 E CA 1.069 57.417 56.400 -0.087 0.000 0.803 94 E CB -0.466 29.177 29.700 -0.095 0.000 0.755 94 E HN 0.529 nan 8.360 nan 0.000 0.453 95 A N 1.181 123.998 122.820 -0.004 0.000 1.978 95 A HA -0.179 4.143 4.320 0.002 0.000 0.220 95 A C 2.181 179.822 177.584 0.096 0.000 1.170 95 A CA 1.167 53.232 52.037 0.047 0.000 0.636 95 A CB -0.446 18.590 19.000 0.061 0.000 0.810 95 A HN 0.237 nan 8.150 nan 0.000 0.448 96 L N -0.616 120.687 121.223 0.135 0.000 2.179 96 L HA -0.031 4.310 4.340 0.002 0.000 0.208 96 L C 1.551 178.526 176.870 0.175 0.000 1.096 96 L CA 2.142 57.101 54.840 0.198 0.000 0.779 96 L CB -0.466 41.773 42.059 0.301 0.000 0.922 96 L HN 0.250 nan 8.230 nan 0.000 0.443 97 D N -0.797 119.701 120.400 0.163 0.000 2.117 97 D HA -0.160 4.481 4.640 0.002 0.000 0.198 97 D C 2.175 178.545 176.300 0.116 0.000 0.982 97 D CA 1.170 55.269 54.000 0.166 0.000 0.828 97 D CB 0.085 41.000 40.800 0.192 0.000 0.967 97 D HN 0.476 nan 8.370 nan 0.000 0.464 98 Q N -0.247 119.607 119.800 0.090 0.000 2.079 98 Q HA -0.097 4.244 4.340 0.002 0.000 0.200 98 Q C 2.175 178.211 176.000 0.059 0.000 0.974 98 Q CA 0.516 56.358 55.803 0.064 0.000 0.840 98 Q CB -0.120 28.647 28.738 0.048 0.000 0.898 98 Q HN 0.190 nan 8.270 nan 0.000 0.430 99 L N 0.913 122.173 121.223 0.062 0.000 2.013 99 L HA -0.215 4.126 4.340 0.002 0.000 0.212 99 L C 1.885 178.790 176.870 0.058 0.000 1.073 99 L CA 1.836 56.704 54.840 0.047 0.000 0.753 99 L CB -0.454 41.627 42.059 0.038 0.000 0.890 99 L HN 0.198 nan 8.230 nan 0.000 0.432 100 L N -0.886 120.391 121.223 0.090 0.000 2.313 100 L HA -0.024 4.317 4.340 0.002 0.000 0.214 100 L C 2.600 179.520 176.870 0.083 0.000 1.119 100 L CA 0.694 55.600 54.840 0.110 0.000 0.809 100 L CB -0.844 41.315 42.059 0.167 0.000 0.933 100 L HN 0.380 nan 8.230 nan 0.000 0.449 101 A N 0.146 123.010 122.820 0.073 0.000 1.972 101 A HA -0.198 4.123 4.320 0.002 0.000 0.219 101 A C 1.882 179.492 177.584 0.042 0.000 1.169 101 A CA 1.734 53.804 52.037 0.055 0.000 0.635 101 A CB -0.322 18.709 19.000 0.052 0.000 0.810 101 A HN 0.366 nan 8.150 nan 0.000 0.446 102 D N -0.325 120.100 120.400 0.040 0.000 2.149 102 D HA -0.059 4.582 4.640 0.002 0.000 0.201 102 D C 1.624 177.943 176.300 0.031 0.000 0.972 102 D CA 1.087 55.105 54.000 0.030 0.000 0.835 102 D CB -0.302 40.514 40.800 0.025 0.000 0.966 102 D HN 0.475 nan 8.370 nan 0.000 0.476 103 M N 0.012 119.636 119.600 0.040 0.000 2.628 103 M HA 0.142 4.623 4.480 0.002 0.000 0.232 103 M C 0.743 177.069 176.300 0.042 0.000 1.128 103 M CA 0.209 55.534 55.300 0.042 0.000 1.040 103 M CB 0.354 32.988 32.600 0.057 0.000 1.608 103 M HN -0.006 nan 8.290 nan 0.000 0.507 104 G N 2.253 111.075 108.800 0.038 0.000 2.295 104 G HA2 -0.266 3.695 3.960 0.002 0.000 0.287 104 G HA3 -0.266 3.695 3.960 0.002 0.000 0.287 104 G C -0.224 174.696 174.900 0.033 0.000 1.055 104 G CA 0.216 45.334 45.100 0.031 0.000 0.922 104 G HN 0.512 nan 8.290 nan 0.000 0.503 105 R N -0.991 119.538 120.500 0.049 0.000 2.831 105 R HA 0.831 5.172 4.340 0.002 0.000 0.266 105 R C -0.125 176.212 176.300 0.061 0.000 1.051 105 R CA -0.772 55.358 56.100 0.050 0.000 0.943 105 R CB 1.605 31.954 30.300 0.081 0.000 1.228 105 R HN 0.455 nan 8.270 nan 0.000 0.467 106 K N -0.409 120.019 120.400 0.046 0.000 2.579 106 K HA 0.408 4.729 4.320 0.002 0.000 0.284 106 K C -1.040 175.579 176.600 0.032 0.000 0.990 106 K CA -0.931 55.391 56.287 0.058 0.000 0.880 106 K CB 1.068 33.583 32.500 0.024 0.000 1.488 106 K HN 0.175 nan 8.250 nan 0.000 0.425 107 I N 2.387 123.001 120.570 0.074 0.000 2.529 107 I HA 0.043 4.214 4.170 0.002 0.000 0.284 107 I C 0.676 176.741 176.117 -0.088 0.000 1.082 107 I CA 0.236 61.551 61.300 0.025 0.000 1.406 107 I CB 0.849 38.915 38.000 0.109 0.000 1.405 107 I HN 0.856 nan 8.210 nan 0.000 0.548 108 E N 4.344 124.427 120.200 -0.194 0.000 2.413 108 E HA 0.133 4.484 4.350 0.002 0.000 0.203 108 E C -0.453 175.777 176.600 -0.618 0.000 0.957 108 E CA 0.248 56.423 56.400 -0.375 0.000 0.950 108 E CB 0.616 30.078 29.700 -0.398 0.000 0.957 108 E HN 0.502 nan 8.360 nan 0.000 0.497 109 H N -0.105 118.886 119.070 -0.130 0.000 3.026 109 H HA 0.277 4.834 4.556 0.002 0.000 0.352 109 H C -1.352 173.869 175.328 -0.178 0.000 1.090 109 H CA -0.561 55.400 56.048 -0.144 0.000 1.268 109 H CB 1.859 31.534 29.762 -0.146 0.000 1.816 109 H HN -0.179 nan 8.280 nan 0.000 0.518 110 V N 5.318 125.185 119.914 -0.078 0.000 2.304 110 V HA 0.243 4.364 4.120 0.002 0.000 0.278 110 V C 0.194 176.227 176.094 -0.101 0.000 1.018 110 V CA -0.537 61.644 62.300 -0.199 0.000 0.814 110 V CB 1.141 32.673 31.823 -0.485 0.000 1.021 110 V HN 0.447 nan 8.190 nan 0.000 0.440 111 L N 4.936 126.114 121.223 -0.076 0.000 2.259 111 L HA 0.450 4.791 4.340 0.002 0.000 0.288 111 L C 0.623 177.470 176.870 -0.038 0.000 1.051 111 L CA 0.127 54.927 54.840 -0.066 0.000 0.824 111 L CB 0.420 42.428 42.059 -0.086 0.000 1.206 111 L HN 0.607 nan 8.230 nan 0.000 0.429 112 N N 5.136 123.820 118.700 -0.027 0.000 2.462 112 N HA 0.324 5.065 4.740 0.002 0.000 0.242 112 N C -0.629 174.878 175.510 -0.004 0.000 1.010 112 N CA -0.597 52.452 53.050 -0.002 0.000 0.939 112 N CB 0.764 39.260 38.487 0.014 0.000 1.127 112 N HN 0.523 nan 8.380 nan 0.000 0.509 113 I N 3.241 123.812 120.570 0.002 0.000 2.337 113 I HA 0.071 4.242 4.170 0.002 0.000 0.291 113 I C 0.207 176.327 176.117 0.006 0.000 1.046 113 I CA -0.221 61.079 61.300 0.000 0.000 1.324 113 I CB 0.922 38.926 38.000 0.007 0.000 1.409 113 I HN 0.348 nan 8.210 nan 0.000 0.494 114 Q N 5.698 125.498 119.800 0.000 0.000 2.271 114 Q HA 0.702 5.043 4.340 0.002 0.000 0.258 114 Q C -1.077 174.921 176.000 -0.003 0.000 0.936 114 Q CA -0.665 55.140 55.803 0.002 0.000 0.909 114 Q CB 3.025 31.764 28.738 0.001 0.000 1.253 114 Q HN 0.437 nan 8.270 nan 0.000 0.440 115 V N 1.760 121.675 119.914 0.001 0.000 2.932 115 V HA 0.164 4.285 4.120 0.002 0.000 0.307 115 V C -0.413 175.681 176.094 0.000 0.000 1.147 115 V CA -1.032 61.265 62.300 -0.005 0.000 0.951 115 V CB 2.255 34.076 31.823 -0.004 0.000 1.031 115 V HN 0.867 nan 8.190 nan 0.000 0.426 116 E N 3.493 123.690 120.200 -0.005 0.000 2.390 116 E HA 0.213 4.564 4.350 0.002 0.000 0.261 116 E C 0.371 176.976 176.600 0.008 0.000 1.076 116 E CA -0.477 55.924 56.400 0.001 0.000 0.905 116 E CB 1.150 30.848 29.700 -0.004 0.000 0.984 116 E HN 0.541 nan 8.360 nan 0.000 0.427 117 K N 1.332 121.740 120.400 0.013 0.000 2.059 117 K HA -0.270 4.051 4.320 0.002 0.000 0.212 117 K C 1.868 178.483 176.600 0.026 0.000 1.050 117 K CA 2.194 58.494 56.287 0.020 0.000 0.927 117 K CB -0.124 32.388 32.500 0.019 0.000 0.714 117 K HN 0.509 nan 8.250 nan 0.000 0.447 118 E N 0.905 121.118 120.200 0.022 0.000 2.110 118 E HA -0.216 4.135 4.350 0.002 0.000 0.193 118 E C 1.786 178.410 176.600 0.040 0.000 0.988 118 E CA 1.409 57.827 56.400 0.030 0.000 0.804 118 E CB 0.026 29.740 29.700 0.023 0.000 0.745 118 E HN 0.205 nan 8.360 nan 0.000 0.458 119 E N -0.622 119.591 120.200 0.023 0.000 2.107 119 E HA -0.089 4.262 4.350 0.002 0.000 0.191 119 E C 1.680 178.310 176.600 0.050 0.000 0.982 119 E CA 0.554 56.964 56.400 0.018 0.000 0.809 119 E CB -0.306 29.375 29.700 -0.031 0.000 0.756 119 E HN 0.207 nan 8.360 nan 0.000 0.459 120 L N 0.608 121.857 121.223 0.042 0.000 2.046 120 L HA -0.058 4.283 4.340 0.002 0.000 0.208 120 L C 2.278 179.192 176.870 0.073 0.000 1.077 120 L CA 1.454 56.325 54.840 0.052 0.000 0.747 120 L CB -0.711 41.372 42.059 0.039 0.000 0.896 120 L HN 0.295 nan 8.230 nan 0.000 0.432 121 I N -1.176 119.435 120.570 0.069 0.000 2.252 121 I HA -0.268 3.903 4.170 0.002 0.000 0.245 121 I C 2.477 178.657 176.117 0.105 0.000 1.102 121 I CA 1.058 62.403 61.300 0.074 0.000 1.385 121 I CB -0.422 37.613 38.000 0.058 0.000 1.064 121 I HN 0.210 nan 8.210 nan 0.000 0.414 122 A N 0.826 123.728 122.820 0.136 0.000 1.930 122 A HA -0.172 4.149 4.320 0.002 0.000 0.217 122 A C 2.372 180.116 177.584 0.267 0.000 1.175 122 A CA 1.224 53.384 52.037 0.205 0.000 0.627 122 A CB -0.496 18.672 19.000 0.280 0.000 0.815 122 A HN 0.297 nan 8.150 nan 0.000 0.443 123 R N -0.665 119.976 120.500 0.235 0.000 2.096 123 R HA -0.005 4.336 4.340 0.002 0.000 0.235 123 R C 1.718 178.162 176.300 0.239 0.000 1.127 123 R CA 1.342 57.561 56.100 0.198 0.000 0.968 123 R CB -0.369 30.011 30.300 0.133 0.000 0.861 123 R HN 0.496 nan 8.270 nan 0.000 0.440 124 L N -0.409 120.908 121.223 0.158 0.000 2.446 124 L HA -0.005 4.336 4.340 0.002 0.000 0.219 124 L C 1.927 178.843 176.870 0.077 0.000 1.116 124 L CA 0.603 55.508 54.840 0.108 0.000 0.844 124 L CB -0.149 41.955 42.059 0.075 0.000 0.970 124 L HN 0.173 nan 8.230 nan 0.000 0.457 125 T N -0.287 114.322 114.554 0.091 0.000 2.701 125 T HA -0.095 4.256 4.350 0.002 0.000 0.263 125 T C 1.525 176.199 174.700 -0.043 0.000 1.040 125 T CA 1.519 63.640 62.100 0.034 0.000 1.147 125 T CB -0.278 68.617 68.868 0.046 0.000 0.865 125 T HN 0.468 nan 8.240 nan 0.000 0.426 126 G N 1.423 110.148 108.800 -0.125 0.000 3.523 126 G HA2 0.203 4.164 3.960 0.002 0.000 0.270 126 G HA3 0.203 4.164 3.960 0.002 0.000 0.270 126 G C 0.342 174.932 174.900 -0.516 0.000 1.134 126 G CA -0.538 44.323 45.100 -0.398 0.000 0.825 126 G HN 0.261 nan 8.290 nan 0.000 0.534 127 R N 0.519 120.896 120.500 -0.204 0.000 2.615 127 R HA 0.447 4.788 4.340 0.002 0.000 0.270 127 R C -0.616 175.621 176.300 -0.106 0.000 1.081 127 R CA -0.160 55.886 56.100 -0.091 0.000 1.154 127 R CB 0.535 30.857 30.300 0.037 0.000 1.063 127 R HN -0.028 nan 8.270 nan 0.000 0.519 128 R N 3.012 123.474 120.500 -0.064 0.000 2.698 128 R HA 0.484 4.825 4.340 0.002 0.000 0.275 128 R C -0.721 175.534 176.300 -0.075 0.000 1.001 128 R CA -0.864 55.178 56.100 -0.097 0.000 0.896 128 R CB 1.553 31.818 30.300 -0.059 0.000 1.218 128 R HN 0.519 nan 8.270 nan 0.000 0.462 129 I N 0.661 121.059 120.570 -0.286 0.000 2.693 129 I HA 0.306 4.477 4.170 0.002 0.000 0.303 129 I C 0.487 176.563 176.117 -0.068 0.000 1.025 129 I CA -1.050 60.105 61.300 -0.243 0.000 1.086 129 I CB 1.883 39.561 38.000 -0.536 0.000 1.268 129 I HN 0.533 nan 8.210 nan 0.000 0.440 130 C N 5.165 124.548 119.300 0.138 0.000 2.499 130 C HA 0.191 4.653 4.460 0.002 0.000 0.386 130 C C 1.873 177.036 174.990 0.289 0.000 1.293 130 C CA -0.337 58.810 59.018 0.215 0.000 1.884 130 C CB -0.198 27.681 27.740 0.233 0.000 2.509 130 C HN 0.881 nan 8.230 nan 0.000 0.566 131 K N 3.404 123.997 120.400 0.321 0.000 2.209 131 K HA -0.036 4.285 4.320 0.002 0.000 0.204 131 K C 1.513 178.200 176.600 0.144 0.000 1.048 131 K CA 1.614 58.054 56.287 0.255 0.000 0.940 131 K CB 0.009 32.575 32.500 0.110 0.000 0.729 131 K HN 0.724 nan 8.250 nan 0.000 0.451 132 V N -0.708 119.282 119.914 0.125 0.000 2.685 132 V HA -0.122 3.999 4.120 0.002 0.000 0.244 132 V C 1.949 178.098 176.094 0.092 0.000 1.054 132 V CA 1.442 63.795 62.300 0.089 0.000 1.076 132 V CB 0.221 32.087 31.823 0.071 0.000 0.725 132 V HN 0.639 nan 8.190 nan 0.000 0.467 133 C N -1.160 118.207 119.300 0.111 0.000 3.491 133 C HA 0.686 5.147 4.460 0.002 0.000 0.298 133 C C 1.933 176.987 174.990 0.107 0.000 1.424 133 C CA 0.004 59.081 59.018 0.100 0.000 1.772 133 C CB 0.081 27.877 27.740 0.093 0.000 2.447 133 C HN 0.808 nan 8.230 nan 0.000 0.670 134 G N 1.260 110.137 108.800 0.128 0.000 2.234 134 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 134 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 134 G C 0.188 175.138 174.900 0.084 0.000 0.987 134 G CA 0.669 45.840 45.100 0.117 0.000 0.625 134 G HN 0.678 nan 8.290 nan 0.000 0.532 135 T N 1.786 116.384 114.554 0.074 0.000 2.932 135 T HA 0.485 4.836 4.350 0.002 0.000 0.312 135 T C 0.867 175.543 174.700 -0.040 0.000 1.071 135 T CA 0.797 62.894 62.100 -0.006 0.000 1.128 135 T CB 1.164 70.003 68.868 -0.047 0.000 0.984 135 T HN 1.227 nan 8.240 nan 0.000 0.549 136 S N 1.709 117.312 115.700 -0.162 0.000 2.638 136 S HA 0.782 5.253 4.470 0.002 0.000 0.298 136 S C -1.407 172.971 174.600 -0.371 0.000 1.111 136 S CA -0.783 57.342 58.200 -0.125 0.000 1.027 136 S CB 0.897 64.065 63.200 -0.053 0.000 1.064 136 S HN 0.607 nan 8.310 nan 0.000 0.525 137 Y N -1.006 119.296 120.300 0.004 0.000 2.638 137 Y HA 0.579 5.130 4.550 0.002 0.000 0.339 137 Y C -0.407 175.520 175.900 0.044 0.000 1.084 137 Y CA -0.978 57.139 58.100 0.029 0.000 1.068 137 Y CB 1.678 40.139 38.460 0.002 0.000 1.294 137 Y HN 0.975 nan 8.280 nan 0.000 0.480 138 H N 0.657 119.806 119.070 0.131 0.000 2.744 138 H HA 0.418 4.975 4.556 0.002 0.000 0.339 138 H C 0.144 175.448 175.328 -0.040 0.000 1.004 138 H CA -0.465 55.581 56.048 -0.004 0.000 1.257 138 H CB 1.092 30.831 29.762 -0.039 0.000 1.552 138 H HN 0.690 nan 8.280 nan 0.000 0.522 139 L N 3.408 124.410 121.223 -0.368 0.000 2.089 139 L HA -0.253 4.089 4.340 0.002 0.000 0.213 139 L C 0.915 177.716 176.870 -0.115 0.000 1.079 139 L CA 1.192 55.897 54.840 -0.225 0.000 0.758 139 L CB -0.333 41.557 42.059 -0.282 0.000 0.891 139 L HN 0.598 nan 8.230 nan 0.000 0.433 140 L N -2.317 118.843 121.223 -0.104 0.000 2.265 140 L HA 0.045 4.386 4.340 0.002 0.000 0.195 140 L C 2.003 179.004 176.870 0.218 0.000 1.083 140 L CA 1.305 56.151 54.840 0.011 0.000 0.798 140 L CB -0.756 41.194 42.059 -0.182 0.000 0.989 140 L HN -0.023 nan 8.230 nan 0.000 0.472 141 F N -1.002 119.148 119.950 0.332 0.000 2.270 141 F HA 0.109 4.637 4.527 0.001 0.000 0.295 141 F C 1.271 177.125 175.800 0.089 0.000 1.087 141 F CA 0.166 58.209 58.000 0.072 0.000 1.365 141 F CB -0.643 38.258 39.000 -0.165 0.000 1.056 141 F HN 0.154 nan 8.300 nan 0.000 0.506 142 N N 1.047 119.936 118.700 0.316 0.000 2.711 142 N HA 0.155 4.896 4.740 0.002 0.000 0.263 142 N C -2.999 172.665 175.510 0.256 0.000 1.667 142 N CA -1.384 51.805 53.050 0.231 0.000 0.785 142 N CB 1.244 39.839 38.487 0.180 0.000 1.231 142 N HN -0.167 nan 8.380 nan 0.000 0.503 143 P HA 0.250 nan 4.420 nan 0.000 0.274 143 P C -2.816 174.581 177.300 0.161 0.000 1.237 143 P CA -0.884 62.303 63.100 0.145 0.000 0.793 143 P CB 0.763 32.504 31.700 0.069 0.000 0.977 144 P HA 0.140 nan 4.420 nan 0.000 0.276 144 P C 0.978 178.241 177.300 -0.061 0.000 1.244 144 P CA -0.098 62.886 63.100 -0.194 0.000 0.801 144 P CB 1.003 32.342 31.700 -0.602 0.000 1.006 145 Q N -0.059 119.727 119.800 -0.023 0.000 2.077 145 Q HA -0.058 4.283 4.340 0.002 0.000 0.206 145 Q C 0.336 176.316 176.000 -0.033 0.000 0.989 145 Q CA 1.441 57.240 55.803 -0.007 0.000 0.853 145 Q CB -0.322 28.419 28.738 0.005 0.000 0.907 145 Q HN 0.293 nan 8.270 nan 0.000 0.418 146 V N 1.700 121.576 119.914 -0.064 0.000 2.384 146 V HA 0.099 4.220 4.120 0.002 0.000 0.287 146 V C -0.123 175.916 176.094 -0.092 0.000 1.020 146 V CA -0.684 61.579 62.300 -0.062 0.000 0.850 146 V CB 1.449 33.242 31.823 -0.050 0.000 0.987 146 V HN 0.227 nan 8.190 nan 0.000 0.436 147 E N 3.746 123.903 120.200 -0.072 0.000 2.900 147 E HA 0.042 4.393 4.350 0.002 0.000 0.259 147 E C 1.334 177.880 176.600 -0.089 0.000 0.918 147 E CA 1.137 57.489 56.400 -0.079 0.000 0.960 147 E CB 0.124 29.792 29.700 -0.053 0.000 0.908 147 E HN 1.158 nan 8.360 nan 0.000 0.511 148 G N 4.046 112.778 108.800 -0.114 0.000 2.166 148 G HA2 -0.332 3.629 3.960 0.002 0.000 0.260 148 G HA3 -0.332 3.629 3.960 0.002 0.000 0.260 148 G C -0.165 174.671 174.900 -0.107 0.000 0.986 148 G CA 0.833 45.874 45.100 -0.098 0.000 0.683 148 G HN 0.516 nan 8.290 nan 0.000 0.527 149 K N -0.494 119.814 120.400 -0.154 0.000 2.507 149 K HA 0.478 4.799 4.320 0.002 0.000 0.252 149 K C 0.193 176.665 176.600 -0.213 0.000 0.943 149 K CA -0.733 55.475 56.287 -0.131 0.000 0.808 149 K CB 2.089 34.542 32.500 -0.079 0.000 1.142 149 K HN 0.262 nan 8.250 nan 0.000 0.426 150 C N 3.083 122.288 119.300 -0.157 0.000 2.611 150 C HA 0.018 4.480 4.460 0.002 0.000 0.416 150 C C 1.198 176.177 174.990 -0.018 0.000 1.366 150 C CA 0.007 58.956 59.018 -0.115 0.000 1.761 150 C CB -0.463 27.333 27.740 0.092 0.000 2.619 150 C HN 0.830 nan 8.230 nan 0.000 0.606 151 D N 2.698 123.137 120.400 0.065 0.000 2.350 151 D HA -0.061 4.580 4.640 0.002 0.000 0.216 151 D C 1.718 178.070 176.300 0.086 0.000 0.968 151 D CA 1.227 55.277 54.000 0.082 0.000 0.894 151 D CB 0.098 40.982 40.800 0.140 0.000 0.909 151 D HN 0.720 nan 8.370 nan 0.000 0.520 152 K N -0.012 120.456 120.400 0.113 0.000 2.242 152 K HA -0.005 4.316 4.320 0.002 0.000 0.200 152 K C 0.530 177.164 176.600 0.056 0.000 1.050 152 K CA 1.017 57.351 56.287 0.078 0.000 0.981 152 K CB 0.475 33.027 32.500 0.086 0.000 0.795 152 K HN 0.119 nan 8.250 nan 0.000 0.477 153 D N -2.378 118.057 120.400 0.058 0.000 2.530 153 D HA 0.124 4.765 4.640 0.002 0.000 0.253 153 D C 0.747 177.065 176.300 0.030 0.000 1.338 153 D CA 0.129 54.154 54.000 0.042 0.000 0.806 153 D CB 0.637 41.467 40.800 0.050 0.000 1.160 153 D HN 0.092 nan 8.370 nan 0.000 0.514 154 G N 0.062 108.875 108.800 0.021 0.000 2.175 154 G HA2 -0.193 3.768 3.960 0.002 0.000 0.265 154 G HA3 -0.193 3.768 3.960 0.002 0.000 0.265 154 G C 0.780 175.684 174.900 0.006 0.000 0.979 154 G CA 0.083 45.184 45.100 0.002 0.000 0.663 154 G HN 0.817 nan 8.290 nan 0.000 0.533 155 G N -0.603 108.213 108.800 0.026 0.000 2.614 155 G HA2 0.435 4.396 3.960 0.002 0.000 0.239 155 G HA3 0.435 4.396 3.960 0.002 0.000 0.239 155 G C 0.130 175.050 174.900 0.033 0.000 1.240 155 G CA 0.067 45.190 45.100 0.039 0.000 0.842 155 G HN 0.477 nan 8.290 nan 0.000 0.584 156 E N -0.567 119.661 120.200 0.046 0.000 2.383 156 E HA 0.196 4.547 4.350 0.002 0.000 0.264 156 E C 0.037 176.703 176.600 0.111 0.000 1.050 156 E CA -0.048 56.383 56.400 0.051 0.000 0.896 156 E CB 0.615 30.344 29.700 0.048 0.000 0.982 156 E HN 0.213 nan 8.360 nan 0.000 0.424 157 L N 3.931 125.203 121.223 0.082 0.000 2.334 157 L HA 0.497 4.838 4.340 0.002 0.000 0.275 157 L C -0.513 176.466 176.870 0.182 0.000 1.036 157 L CA -0.888 54.011 54.840 0.098 0.000 0.807 157 L CB 0.689 42.732 42.059 -0.027 0.000 1.231 157 L HN 0.588 nan 8.230 nan 0.000 0.438 158 Y N -0.292 120.018 120.300 0.017 0.000 2.638 158 Y HA 0.452 5.003 4.550 0.002 0.000 0.335 158 Y C -0.998 174.913 175.900 0.017 0.000 1.155 158 Y CA -1.209 56.897 58.100 0.010 0.000 1.046 158 Y CB 1.459 39.927 38.460 0.013 0.000 1.303 158 Y HN 0.529 nan 8.280 nan 0.000 0.460 159 Q N 3.021 122.848 119.800 0.045 0.000 2.256 159 Q HA 0.367 4.708 4.340 0.002 0.000 0.254 159 Q C -0.570 175.452 176.000 0.037 0.000 0.916 159 Q CA -0.847 54.928 55.803 -0.047 0.000 0.932 159 Q CB 0.883 29.624 28.738 0.004 0.000 1.207 159 Q HN 0.720 nan 8.270 nan 0.000 0.426 160 R N 2.300 122.761 120.500 -0.066 0.000 2.522 160 R HA -0.008 4.333 4.340 0.002 0.000 0.284 160 R C 0.871 177.225 176.300 0.090 0.000 1.032 160 R CA 0.557 56.693 56.100 0.061 0.000 1.049 160 R CB 0.589 30.899 30.300 0.016 0.000 0.956 160 R HN 0.860 nan 8.270 nan 0.000 0.422 161 A N 3.530 126.425 122.820 0.125 0.000 1.958 161 A HA -0.226 4.095 4.320 0.002 0.000 0.221 161 A C 1.408 179.024 177.584 0.054 0.000 1.178 161 A CA 2.077 54.163 52.037 0.081 0.000 0.642 161 A CB -0.291 18.753 19.000 0.074 0.000 0.816 161 A HN 0.843 nan 8.150 nan 0.000 0.453 162 D N -0.968 119.464 120.400 0.054 0.000 2.349 162 D HA -0.026 4.615 4.640 0.002 0.000 0.224 162 D C -0.052 176.269 176.300 0.034 0.000 1.029 162 D CA 0.459 54.483 54.000 0.040 0.000 0.879 162 D CB -0.412 40.413 40.800 0.042 0.000 0.906 162 D HN 0.240 nan 8.370 nan 0.000 0.528 163 D N 0.766 121.185 120.400 0.031 0.000 2.352 163 D HA 0.019 4.660 4.640 0.002 0.000 0.236 163 D C 0.074 176.386 176.300 0.020 0.000 1.148 163 D CA -0.077 53.938 54.000 0.024 0.000 0.844 163 D CB -0.468 40.337 40.800 0.010 0.000 0.933 163 D HN 0.501 nan 8.370 nan 0.000 0.507 164 N N -0.505 118.208 118.700 0.022 0.000 2.493 164 N HA 0.168 4.909 4.740 0.002 0.000 0.275 164 N C -1.609 173.912 175.510 0.019 0.000 1.186 164 N CA -1.163 51.898 53.050 0.018 0.000 0.978 164 N CB 1.185 39.682 38.487 0.017 0.000 1.184 164 N HN -0.271 nan 8.380 nan 0.000 0.487 165 P HA -0.238 nan 4.420 nan 0.000 0.214 165 P C 0.198 177.509 177.300 0.019 0.000 1.169 165 P CA 1.605 64.717 63.100 0.020 0.000 0.908 165 P CB 0.086 31.796 31.700 0.017 0.000 0.791 166 D N -0.447 119.962 120.400 0.015 0.000 2.103 166 D HA -0.129 4.512 4.640 0.002 0.000 0.190 166 D C 2.100 178.409 176.300 0.015 0.000 0.997 166 D CA 1.964 55.972 54.000 0.013 0.000 0.833 166 D CB -1.241 39.564 40.800 0.009 0.000 0.961 166 D HN 0.203 nan 8.370 nan 0.000 0.447 167 T N 0.678 115.241 114.554 0.016 0.000 2.720 167 T HA -0.107 4.244 4.350 0.002 0.000 0.268 167 T C 2.273 176.987 174.700 0.023 0.000 1.037 167 T CA 0.810 62.920 62.100 0.018 0.000 1.144 167 T CB -0.498 68.382 68.868 0.020 0.000 0.864 167 T HN -0.034 nan 8.240 nan 0.000 0.444 168 V N 2.396 122.325 119.914 0.026 0.000 2.287 168 V HA -0.229 3.892 4.120 0.002 0.000 0.248 168 V C 3.099 179.210 176.094 0.029 0.000 1.053 168 V CA 2.332 64.650 62.300 0.030 0.000 1.027 168 V CB -1.366 30.477 31.823 0.034 0.000 0.646 168 V HN 0.775 nan 8.190 nan 0.000 0.447 169 T N -1.280 113.289 114.554 0.025 0.000 2.788 169 T HA -0.238 4.113 4.350 0.002 0.000 0.268 169 T C 1.717 176.430 174.700 0.021 0.000 1.044 169 T CA 1.918 64.032 62.100 0.023 0.000 1.139 169 T CB -0.602 68.277 68.868 0.019 0.000 0.867 169 T HN 0.442 nan 8.240 nan 0.000 0.454 170 N N 1.106 119.818 118.700 0.020 0.000 2.171 170 N HA 0.004 4.745 4.740 0.002 0.000 0.184 170 N C 2.165 177.689 175.510 0.023 0.000 1.021 170 N CA 0.911 53.973 53.050 0.019 0.000 0.854 170 N CB -0.267 38.230 38.487 0.017 0.000 0.994 170 N HN 0.381 nan 8.380 nan 0.000 0.426 171 R N -0.435 120.081 120.500 0.026 0.000 2.083 171 R HA -0.096 4.245 4.340 0.002 0.000 0.237 171 R C 1.736 178.053 176.300 0.029 0.000 1.137 171 R CA 1.048 57.165 56.100 0.030 0.000 0.951 171 R CB -0.523 29.797 30.300 0.034 0.000 0.851 171 R HN 0.226 nan 8.270 nan 0.000 0.434 172 L N 1.100 122.340 121.223 0.028 0.000 2.046 172 L HA -0.184 4.157 4.340 0.002 0.000 0.208 172 L C 2.325 179.208 176.870 0.022 0.000 1.077 172 L CA 1.780 56.636 54.840 0.027 0.000 0.747 172 L CB -0.731 41.345 42.059 0.028 0.000 0.896 172 L HN 0.228 nan 8.230 nan 0.000 0.432 173 E N -1.024 119.188 120.200 0.020 0.000 2.028 173 E HA -0.164 4.187 4.350 0.002 0.000 0.191 173 E C 2.176 178.785 176.600 0.015 0.000 0.988 173 E CA 1.470 57.880 56.400 0.017 0.000 0.799 173 E CB -0.063 29.646 29.700 0.015 0.000 0.755 173 E HN 0.193 nan 8.360 nan 0.000 0.447 174 V N 2.066 121.990 119.914 0.017 0.000 2.287 174 V HA -0.308 3.813 4.120 0.002 0.000 0.248 174 V C 2.230 178.330 176.094 0.011 0.000 1.053 174 V CA 2.102 64.411 62.300 0.015 0.000 1.027 174 V CB -0.695 31.141 31.823 0.022 0.000 0.646 174 V HN 0.395 nan 8.190 nan 0.000 0.447 175 N N -0.669 118.040 118.700 0.015 0.000 2.188 175 N HA -0.151 4.590 4.740 0.002 0.000 0.184 175 N C 1.778 177.294 175.510 0.011 0.000 1.018 175 N CA 1.507 54.564 53.050 0.013 0.000 0.858 175 N CB -0.195 38.306 38.487 0.023 0.000 0.989 175 N HN 0.352 nan 8.380 nan 0.000 0.426 176 M N 1.732 121.340 119.600 0.013 0.000 2.229 176 M HA -0.028 4.453 4.480 0.002 0.000 0.264 176 M C 1.242 177.546 176.300 0.007 0.000 1.063 176 M CA 1.303 56.611 55.300 0.013 0.000 1.114 176 M CB -0.733 31.875 32.600 0.014 0.000 1.387 176 M HN 0.083 nan 8.290 nan 0.000 0.420 177 N N -0.680 118.023 118.700 0.004 0.000 2.334 177 N HA -0.191 4.550 4.740 0.002 0.000 0.187 177 N C 1.023 176.528 175.510 -0.009 0.000 1.016 177 N CA 1.073 54.122 53.050 -0.001 0.000 0.879 177 N CB 0.044 38.531 38.487 -0.001 0.000 0.965 177 N HN 0.502 nan 8.380 nan 0.000 0.438 178 Q N -0.775 119.018 119.800 -0.012 0.000 2.378 178 Q HA 0.115 4.456 4.340 0.002 0.000 0.216 178 Q C 1.678 177.667 176.000 -0.019 0.000 0.892 178 Q CA 0.466 56.253 55.803 -0.027 0.000 0.931 178 Q CB -0.055 28.659 28.738 -0.040 0.000 1.086 178 Q HN 0.280 nan 8.270 nan 0.000 0.528 179 T N 2.138 116.692 114.554 -0.000 0.000 2.614 179 T HA -0.152 4.199 4.350 0.002 0.000 0.263 179 T C 1.983 176.698 174.700 0.025 0.000 1.055 179 T CA 1.937 64.046 62.100 0.016 0.000 1.162 179 T CB -0.432 68.450 68.868 0.023 0.000 0.863 179 T HN 0.406 nan 8.240 nan 0.000 0.414 180 A N 2.414 125.246 122.820 0.020 0.000 1.896 180 A HA -0.141 4.180 4.320 0.002 0.000 0.220 180 A C 0.286 177.887 177.584 0.029 0.000 1.206 180 A CA 2.004 54.056 52.037 0.025 0.000 0.647 180 A CB -1.823 17.187 19.000 0.017 0.000 0.828 180 A HN 0.424 nan 8.150 nan 0.000 0.455 181 P HA -0.091 nan 4.420 nan 0.000 0.216 181 P C 1.662 178.977 177.300 0.026 0.000 1.153 181 P CA 0.804 63.912 63.100 0.013 0.000 0.844 181 P CB -0.096 31.595 31.700 -0.016 0.000 0.787 182 L N -1.185 120.038 121.223 -0.000 0.000 2.083 182 L HA -0.133 4.208 4.340 0.002 0.000 0.209 182 L C 2.019 178.971 176.870 0.137 0.000 1.083 182 L CA 1.796 56.634 54.840 -0.004 0.000 0.752 182 L CB -1.390 40.660 42.059 -0.017 0.000 0.899 182 L HN -0.137 nan 8.230 nan 0.000 0.433 183 L N -0.485 120.816 121.223 0.130 0.000 2.056 183 L HA -0.048 4.294 4.340 0.002 0.000 0.207 183 L C 2.604 179.565 176.870 0.152 0.000 1.078 183 L CA 1.896 56.833 54.840 0.160 0.000 0.749 183 L CB -1.345 40.773 42.059 0.098 0.000 0.901 183 L HN 0.337 nan 8.230 nan 0.000 0.433 184 A N -1.287 121.598 122.820 0.109 0.000 1.898 184 A HA -0.259 4.062 4.320 0.002 0.000 0.216 184 A C 2.277 179.915 177.584 0.090 0.000 1.181 184 A CA 1.502 53.589 52.037 0.082 0.000 0.620 184 A CB -1.013 18.022 19.000 0.058 0.000 0.819 184 A HN 0.405 nan 8.150 nan 0.000 0.442 185 F N -0.390 119.520 119.950 -0.068 0.000 2.043 185 F HA -0.301 4.227 4.527 0.002 0.000 0.297 185 F C 2.171 177.900 175.800 -0.118 0.000 1.118 185 F CA 2.213 60.122 58.000 -0.152 0.000 1.202 185 F CB -0.585 38.233 39.000 -0.304 0.000 0.965 185 F HN 0.344 nan 8.300 nan 0.000 0.482 186 Y N -0.245 120.128 120.300 0.122 0.000 2.314 186 Y HA -0.212 4.339 4.550 0.002 0.000 0.293 186 Y C 2.588 178.453 175.900 -0.058 0.000 1.129 186 Y CA 1.053 59.151 58.100 -0.003 0.000 1.201 186 Y CB -0.411 38.126 38.460 0.128 0.000 0.999 186 Y HN 0.210 nan 8.280 nan 0.000 0.541 187 D N -0.368 120.109 120.400 0.128 0.000 2.178 187 D HA -0.129 4.512 4.640 0.002 0.000 0.202 187 D C 1.594 177.893 176.300 -0.001 0.000 0.974 187 D CA 1.179 55.214 54.000 0.058 0.000 0.841 187 D CB 0.117 40.949 40.800 0.052 0.000 0.953 187 D HN 0.210 nan 8.370 nan 0.000 0.478 188 S N -0.218 115.455 115.700 -0.046 0.000 2.607 188 S HA 0.017 4.488 4.470 0.002 0.000 0.224 188 S C 1.566 176.092 174.600 -0.124 0.000 0.969 188 S CA 0.112 58.264 58.200 -0.081 0.000 0.927 188 S CB 0.281 63.424 63.200 -0.095 0.000 0.772 188 S HN 0.204 nan 8.310 nan 0.000 0.533 189 K N 1.311 121.628 120.400 -0.139 0.000 2.358 189 K HA 0.139 4.460 4.320 0.002 0.000 0.200 189 K C -0.078 176.489 176.600 -0.056 0.000 1.030 189 K CA -0.005 56.195 56.287 -0.144 0.000 1.097 189 K CB 0.265 32.627 32.500 -0.230 0.000 0.862 189 K HN 0.242 nan 8.250 nan 0.000 0.534 190 E N 0.248 120.430 120.200 -0.029 0.000 2.252 190 E HA -0.174 4.177 4.350 0.002 0.000 0.199 190 E C -0.081 176.515 176.600 -0.008 0.000 1.352 190 E CA 0.520 56.911 56.400 -0.014 0.000 0.682 190 E CB -1.087 28.597 29.700 -0.026 0.000 1.142 190 E HN 0.241 nan 8.360 nan 0.000 0.367 191 V N -1.002 118.921 119.914 0.015 0.000 3.363 191 V HA 0.323 4.444 4.120 0.002 0.000 0.270 191 V C 0.360 176.459 176.094 0.008 0.000 1.667 191 V CA 0.206 62.505 62.300 -0.001 0.000 1.034 191 V CB 0.222 32.025 31.823 -0.033 0.000 0.857 191 V HN 0.213 nan 8.190 nan 0.000 0.410 192 L N 2.429 123.669 121.223 0.027 0.000 2.417 192 L HA 0.730 5.071 4.340 0.002 0.000 0.268 192 L C -0.469 176.409 176.870 0.012 0.000 1.158 192 L CA 0.217 55.069 54.840 0.019 0.000 0.819 192 L CB 1.457 43.562 42.059 0.077 0.000 1.112 192 L HN 0.108 nan 8.230 nan 0.000 0.458 193 V N 4.624 124.534 119.914 -0.008 0.000 2.610 193 V HA 0.397 4.518 4.120 0.002 0.000 0.298 193 V C -0.629 175.450 176.094 -0.025 0.000 1.067 193 V CA -0.988 61.299 62.300 -0.021 0.000 0.894 193 V CB 1.623 33.416 31.823 -0.050 0.000 1.015 193 V HN 0.776 nan 8.190 nan 0.000 0.432 194 N N 4.014 122.704 118.700 -0.016 0.000 2.530 194 N HA 0.689 5.430 4.740 0.002 0.000 0.277 194 N C -0.732 174.761 175.510 -0.027 0.000 1.168 194 N CA -0.110 52.931 53.050 -0.014 0.000 0.979 194 N CB 1.763 40.248 38.487 -0.004 0.000 1.141 194 N HN 0.595 nan 8.380 nan 0.000 0.459 195 I N 1.159 121.713 120.570 -0.027 0.000 2.571 195 I HA 0.118 4.289 4.170 0.002 0.000 0.289 195 I C -0.264 175.839 176.117 -0.025 0.000 1.115 195 I CA -0.906 60.374 61.300 -0.035 0.000 1.045 195 I CB 1.874 39.844 38.000 -0.050 0.000 1.238 195 I HN 0.307 nan 8.210 nan 0.000 0.424 196 N N 4.277 122.962 118.700 -0.025 0.000 2.416 196 N HA 0.081 4.822 4.740 0.002 0.000 0.271 196 N C 0.862 176.359 175.510 -0.021 0.000 1.245 196 N CA 0.284 53.322 53.050 -0.022 0.000 0.940 196 N CB 1.241 39.715 38.487 -0.022 0.000 1.175 196 N HN 0.833 nan 8.380 nan 0.000 0.483 197 G N 2.483 111.272 108.800 -0.019 0.000 3.042 197 G HA2 -0.083 3.878 3.960 0.002 0.000 0.212 197 G HA3 -0.083 3.878 3.960 0.002 0.000 0.212 197 G C 0.692 175.574 174.900 -0.030 0.000 1.166 197 G CA -0.134 44.956 45.100 -0.017 0.000 0.767 197 G HN 0.632 nan 8.290 nan 0.000 0.546 198 Q N 0.532 120.310 119.800 -0.037 0.000 2.404 198 Q HA 0.245 4.586 4.340 0.002 0.000 0.272 198 Q C 0.079 176.039 176.000 -0.065 0.000 0.939 198 Q CA 0.274 56.042 55.803 -0.058 0.000 0.945 198 Q CB -0.207 28.500 28.738 -0.052 0.000 1.195 198 Q HN 0.311 nan 8.270 nan 0.000 0.415 199 K N -0.703 119.664 120.400 -0.056 0.000 2.318 199 K HA 0.310 4.631 4.320 0.002 0.000 0.265 199 K C -1.117 175.456 176.600 -0.046 0.000 1.055 199 K CA -1.094 55.163 56.287 -0.050 0.000 0.896 199 K CB 1.026 33.509 32.500 -0.028 0.000 1.479 199 K HN 0.061 nan 8.250 nan 0.000 0.449 200 D N 1.282 121.663 120.400 -0.032 0.000 2.472 200 D HA -0.012 4.629 4.640 0.002 0.000 0.237 200 D C 1.378 177.681 176.300 0.005 0.000 1.141 200 D CA 0.421 54.410 54.000 -0.018 0.000 0.875 200 D CB 0.727 41.523 40.800 -0.007 0.000 1.192 200 D HN 0.416 nan 8.370 nan 0.000 0.450 201 I N 1.651 122.228 120.570 0.011 0.000 2.113 201 I HA -0.357 3.814 4.170 0.002 0.000 0.242 201 I C 2.570 178.723 176.117 0.060 0.000 1.064 201 I CA 1.499 62.816 61.300 0.029 0.000 1.320 201 I CB -0.250 37.759 38.000 0.016 0.000 1.028 201 I HN 0.448 nan 8.210 nan 0.000 0.406 202 K N 0.930 121.355 120.400 0.041 0.000 2.063 202 K HA -0.252 4.069 4.320 0.002 0.000 0.208 202 K C 1.556 178.225 176.600 0.116 0.000 1.048 202 K CA 2.366 58.689 56.287 0.061 0.000 0.928 202 K CB -0.113 32.400 32.500 0.023 0.000 0.713 202 K HN 0.283 nan 8.250 nan 0.000 0.442 203 D N -0.042 120.399 120.400 0.069 0.000 2.178 203 D HA -0.118 4.523 4.640 0.002 0.000 0.202 203 D C 1.790 178.124 176.300 0.056 0.000 0.974 203 D CA 0.829 54.862 54.000 0.056 0.000 0.841 203 D CB 0.106 40.919 40.800 0.022 0.000 0.953 203 D HN 0.003 nan 8.370 nan 0.000 0.478 204 V N 0.397 120.347 119.914 0.059 0.000 2.515 204 V HA -0.191 3.930 4.120 0.002 0.000 0.250 204 V C 1.873 177.999 176.094 0.053 0.000 1.058 204 V CA 1.073 63.396 62.300 0.038 0.000 1.064 204 V CB -0.483 31.360 31.823 0.034 0.000 0.675 204 V HN 0.187 nan 8.190 nan 0.000 0.461 205 F N 1.223 121.163 119.950 -0.016 0.000 2.186 205 F HA -0.126 4.402 4.527 0.002 0.000 0.299 205 F C 2.336 178.132 175.800 -0.006 0.000 1.090 205 F CA 1.640 59.635 58.000 -0.010 0.000 1.307 205 F CB -0.164 38.834 39.000 -0.003 0.000 1.019 205 F HN 0.001 nan 8.300 nan 0.000 0.489 206 K N -0.009 120.448 120.400 0.095 0.000 2.097 206 K HA -0.179 4.143 4.320 0.002 0.000 0.206 206 K C 1.530 178.060 176.600 -0.118 0.000 1.049 206 K CA 1.655 57.945 56.287 0.006 0.000 0.933 206 K CB -0.377 32.165 32.500 0.070 0.000 0.717 206 K HN 0.274 nan 8.250 nan 0.000 0.442 207 D N 0.946 121.285 120.400 -0.101 0.000 2.178 207 D HA -0.091 4.550 4.640 0.002 0.000 0.202 207 D C 1.851 178.041 176.300 -0.184 0.000 0.974 207 D CA 0.869 54.801 54.000 -0.113 0.000 0.841 207 D CB -0.073 40.682 40.800 -0.075 0.000 0.953 207 D HN 0.128 nan 8.370 nan 0.000 0.478 208 L N 0.218 121.277 121.223 -0.274 0.000 2.131 208 L HA -0.076 4.265 4.340 0.002 0.000 0.206 208 L C 2.077 178.689 176.870 -0.430 0.000 1.087 208 L CA 0.726 55.358 54.840 -0.347 0.000 0.767 208 L CB -0.186 41.639 42.059 -0.391 0.000 0.917 208 L HN -0.108 nan 8.230 nan 0.000 0.441 209 D N 0.215 120.283 120.400 -0.554 0.000 2.104 209 D HA -0.166 4.476 4.640 0.002 0.000 0.194 209 D C 2.230 178.410 176.300 -0.200 0.000 0.994 209 D CA 1.184 54.943 54.000 -0.402 0.000 0.830 209 D CB 0.023 40.625 40.800 -0.331 0.000 0.959 209 D HN -0.008 nan 8.370 nan 0.000 0.452 210 V N 0.886 120.696 119.914 -0.173 0.000 2.317 210 V HA -0.275 3.846 4.120 0.002 0.000 0.251 210 V C 2.558 178.560 176.094 -0.153 0.000 1.065 210 V CA 1.554 63.781 62.300 -0.122 0.000 1.049 210 V CB -0.400 31.362 31.823 -0.103 0.000 0.651 210 V HN 0.310 nan 8.190 nan 0.000 0.450 211 I N -1.062 119.368 120.570 -0.232 0.000 2.333 211 I HA -0.162 4.009 4.170 0.002 0.000 0.246 211 I C 2.264 178.144 176.117 -0.395 0.000 1.106 211 I CA 1.216 62.314 61.300 -0.337 0.000 1.411 211 I CB -0.282 37.451 38.000 -0.445 0.000 1.082 211 I HN 0.248 nan 8.210 nan 0.000 0.420 212 L N 0.837 121.842 121.223 -0.363 0.000 2.056 212 L HA -0.187 4.154 4.340 0.002 0.000 0.207 212 L C 2.340 179.117 176.870 -0.154 0.000 1.078 212 L CA 1.143 55.766 54.840 -0.362 0.000 0.749 212 L CB -0.599 41.112 42.059 -0.581 0.000 0.901 212 L HN 0.420 nan 8.230 nan 0.000 0.433 213 Q N 0.524 120.301 119.800 -0.039 0.000 2.408 213 Q HA 0.075 4.417 4.340 0.002 0.000 0.214 213 Q C 1.389 177.398 176.000 0.014 0.000 0.957 213 Q CA 0.550 56.393 55.803 0.066 0.000 0.965 213 Q CB -0.227 28.556 28.738 0.074 0.000 0.991 213 Q HN 0.401 nan 8.270 nan 0.000 0.505 214 G N 2.245 111.031 108.800 -0.023 0.000 4.637 214 G HA2 -0.469 3.492 3.960 0.002 0.000 0.359 214 G HA3 -0.469 3.492 3.960 0.002 0.000 0.359 214 G C 0.222 175.114 174.900 -0.012 0.000 1.577 214 G CA 0.497 45.594 45.100 -0.006 0.000 1.463 214 G HN 0.638 nan 8.290 nan 0.000 0.849 215 N N 3.128 121.827 118.700 -0.002 0.000 1.576 215 N HA 0.038 4.779 4.740 0.002 0.000 0.365 215 N C 1.247 176.749 175.510 -0.014 0.000 1.235 215 N CA 1.399 54.447 53.050 -0.004 0.000 0.770 215 N CB -0.264 38.222 38.487 -0.001 0.000 0.985 215 N HN 1.114 nan 8.380 nan 0.000 0.528 216 G N 0.788 109.582 108.800 -0.010 0.000 2.902 216 G HA2 0.123 4.084 3.960 0.002 0.000 0.240 216 G HA3 0.123 4.084 3.960 0.002 0.000 0.240 216 G C 0.279 175.168 174.900 -0.019 0.000 1.244 216 G CA 0.397 45.489 45.100 -0.013 0.000 0.862 216 G HN 0.665 nan 8.290 nan 0.000 0.603 217 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 217 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 217 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 217 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481