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 3d04_1_E DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.921 176.870 0.085 0.000 1.165 8 L CA 0.000 54.934 54.840 0.157 0.000 0.813 8 L CB 0.000 42.178 42.059 0.199 0.000 0.961 9 Q N 0.271 120.081 119.800 0.016 0.000 2.500 9 Q HA 0.235 4.575 4.340 -0.000 0.000 0.215 9 Q C 0.508 176.396 176.000 -0.186 0.000 1.062 9 Q CA 0.191 55.836 55.803 -0.263 0.000 0.996 9 Q CB 1.507 29.811 28.738 -0.724 0.000 1.239 9 Q HN 0.679 nan 8.270 nan 0.000 0.578 10 S N -0.727 114.814 115.700 -0.265 0.000 2.539 10 S HA 0.079 4.549 4.470 -0.000 0.000 0.226 10 S C -0.081 174.401 174.600 -0.197 0.000 1.054 10 S CA 0.102 58.240 58.200 -0.103 0.000 0.910 10 S CB 0.542 63.709 63.200 -0.054 0.000 0.818 10 S HN 0.361 nan 8.310 nan 0.000 0.490 11 Q N 0.558 120.091 119.800 -0.445 0.000 2.293 11 Q HA 0.490 4.830 4.340 -0.000 0.000 0.261 11 Q C -1.904 173.633 176.000 -0.771 0.000 0.960 11 Q CA -0.177 55.357 55.803 -0.448 0.000 0.882 11 Q CB 1.343 29.886 28.738 -0.326 0.000 1.275 11 Q HN 0.356 nan 8.270 nan 0.000 0.445 12 F N 2.191 121.925 119.950 -0.360 0.000 2.556 12 F HA 0.486 5.013 4.527 0.000 0.000 0.314 12 F C -0.433 175.204 175.800 -0.272 0.000 1.106 12 F CA -0.637 57.255 58.000 -0.181 0.000 0.911 12 F CB 1.303 40.221 39.000 -0.137 0.000 1.190 12 F HN 0.394 nan 8.300 nan 0.000 0.448 13 F N 1.841 122.103 119.950 0.520 0.000 2.461 13 F HA 0.381 4.908 4.527 -0.001 0.000 0.332 13 F C 1.372 177.186 175.800 0.022 0.000 1.073 13 F CA -0.688 57.389 58.000 0.127 0.000 1.017 13 F CB 0.532 39.546 39.000 0.024 0.000 1.301 13 F HN 0.396 nan 8.300 nan 0.000 0.492 14 I N 1.264 121.924 120.570 0.151 0.000 2.236 14 I HA -0.272 3.897 4.170 -0.000 0.000 0.249 14 I C 1.910 178.052 176.117 0.043 0.000 1.102 14 I CA 1.752 63.085 61.300 0.055 0.000 1.365 14 I CB -0.542 37.478 38.000 0.033 0.000 1.051 14 I HN 0.607 nan 8.210 nan 0.000 0.420 15 E N -0.425 119.759 120.200 -0.027 0.000 2.077 15 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 15 E C 2.089 178.719 176.600 0.050 0.000 0.989 15 E CA 1.929 58.289 56.400 -0.067 0.000 0.800 15 E CB -0.399 29.179 29.700 -0.203 0.000 0.746 15 E HN 0.716 nan 8.360 nan 0.000 0.452 16 H N -0.585 118.682 119.070 0.329 0.000 2.363 16 H HA 0.044 4.599 4.556 -0.000 0.000 0.301 16 H C 1.984 177.607 175.328 0.491 0.000 1.074 16 H CA 1.066 57.445 56.048 0.552 0.000 1.354 16 H CB -0.042 30.090 29.762 0.617 0.000 1.397 16 H HN 0.078 nan 8.280 nan 0.000 0.516 17 I N 0.685 121.479 120.570 0.374 0.000 2.163 17 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 17 I C 1.957 178.172 176.117 0.163 0.000 1.085 17 I CA 1.221 62.664 61.300 0.239 0.000 1.347 17 I CB -0.294 37.721 38.000 0.026 0.000 1.044 17 I HN 0.213 nan 8.210 nan 0.000 0.408 18 L N 0.010 121.297 121.223 0.108 0.000 2.187 18 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 18 L C 2.395 179.268 176.870 0.006 0.000 1.100 18 L CA 1.383 56.253 54.840 0.049 0.000 0.765 18 L CB -0.460 41.623 42.059 0.039 0.000 0.904 18 L HN 0.372 nan 8.230 nan 0.000 0.437 19 Q N -1.069 118.751 119.800 0.033 0.000 2.424 19 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 19 Q C 1.590 177.406 176.000 -0.307 0.000 0.933 19 Q CA 0.463 56.215 55.803 -0.085 0.000 0.929 19 Q CB 0.589 29.337 28.738 0.016 0.000 1.037 19 Q HN 0.463 nan 8.270 nan 0.000 0.511 20 I N -0.580 119.820 120.570 -0.282 0.000 3.366 20 I HA 0.079 4.249 4.170 -0.000 0.000 0.267 20 I C 0.751 176.579 176.117 -0.481 0.000 1.149 20 I CA 0.449 61.396 61.300 -0.589 0.000 1.436 20 I CB -0.212 37.404 38.000 -0.640 0.000 1.379 20 I HN 0.062 nan 8.210 nan 0.000 0.460 21 L N 3.482 124.604 121.223 -0.169 0.000 2.371 21 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 21 L C -1.189 175.640 176.870 -0.068 0.000 1.124 21 L CA -1.107 53.702 54.840 -0.051 0.000 0.816 21 L CB 0.742 42.874 42.059 0.121 0.000 1.129 21 L HN -0.014 nan 8.230 nan 0.000 0.448 22 P HA -0.037 nan 4.420 nan 0.000 0.231 22 P C 0.045 177.234 177.300 -0.186 0.000 1.168 22 P CA 0.441 63.421 63.100 -0.199 0.000 0.779 22 P CB 0.073 31.599 31.700 -0.289 0.000 0.844 23 H N 0.610 119.625 119.070 -0.092 0.000 2.972 23 H HA 0.228 4.783 4.556 -0.001 0.000 0.343 23 H C 1.077 176.382 175.328 -0.039 0.000 1.054 23 H CA 0.744 56.753 56.048 -0.066 0.000 1.412 23 H CB 0.284 30.010 29.762 -0.060 0.000 1.385 23 H HN -0.078 nan 8.280 nan 0.000 0.600 24 R N 1.015 121.562 120.500 0.078 0.000 2.869 24 R HA 0.193 4.533 4.340 -0.000 0.000 0.263 24 R C -0.952 175.406 176.300 0.097 0.000 1.066 24 R CA -1.315 54.832 56.100 0.079 0.000 0.960 24 R CB 0.788 31.118 30.300 0.049 0.000 1.221 24 R HN 0.643 nan 8.270 nan 0.000 0.474 25 Y N 3.616 123.922 120.300 0.010 0.000 2.712 25 Y HA 0.055 4.604 4.550 -0.001 0.000 0.333 25 Y C -1.097 174.802 175.900 -0.002 0.000 1.225 25 Y CA -0.471 57.633 58.100 0.006 0.000 1.499 25 Y CB 0.574 39.035 38.460 0.001 0.000 1.288 25 Y HN 0.302 nan 8.280 nan 0.000 0.575 26 P HA 0.157 nan 4.420 nan 0.000 0.241 26 P C -0.421 176.653 177.300 -0.376 0.000 1.783 26 P CA 0.225 62.736 63.100 -0.981 0.000 1.052 26 P CB 0.335 31.411 31.700 -1.040 0.000 1.594 27 M N -0.396 119.107 119.600 -0.161 0.000 2.414 27 M HA 0.209 4.689 4.480 -0.000 0.000 0.357 27 M C -0.156 176.156 176.300 0.020 0.000 1.059 27 M CA -0.545 54.726 55.300 -0.048 0.000 0.959 27 M CB 0.573 33.177 32.600 0.006 0.000 1.522 27 M HN -0.006 nan 8.290 nan 0.000 0.551 28 L N 1.946 123.184 121.223 0.025 0.000 2.259 28 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 28 L C -0.034 176.842 176.870 0.009 0.000 1.051 28 L CA 0.410 55.264 54.840 0.023 0.000 0.824 28 L CB 0.187 42.286 42.059 0.066 0.000 1.206 28 L HN 0.239 nan 8.230 nan 0.000 0.429 29 L N 5.947 127.155 121.223 -0.025 0.000 3.110 29 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 29 L C -0.703 176.224 176.870 0.094 0.000 1.257 29 L CA -0.227 54.647 54.840 0.056 0.000 1.038 29 L CB 0.462 42.580 42.059 0.099 0.000 1.395 29 L HN 0.303 nan 8.230 nan 0.000 0.566 30 V N -1.059 118.866 119.914 0.019 0.000 2.531 30 V HA 0.300 4.420 4.120 -0.000 0.000 0.301 30 V C -0.115 175.932 176.094 -0.078 0.000 1.034 30 V CA -0.492 61.819 62.300 0.019 0.000 0.865 30 V CB 2.311 34.097 31.823 -0.062 0.000 0.995 30 V HN 0.060 nan 8.190 nan 0.000 0.424 31 D N 2.503 122.799 120.400 -0.174 0.000 2.324 31 D HA 0.179 4.819 4.640 -0.000 0.000 0.212 31 D C 0.801 176.900 176.300 -0.335 0.000 0.984 31 D CA 0.616 54.478 54.000 -0.231 0.000 0.885 31 D CB 0.902 41.552 40.800 -0.250 0.000 0.996 31 D HN 0.451 nan 8.370 nan 0.000 0.505 32 R N -0.126 120.044 120.500 -0.550 0.000 2.629 32 R HA 0.470 4.810 4.340 -0.000 0.000 0.266 32 R C -1.706 174.333 176.300 -0.435 0.000 1.051 32 R CA -0.544 55.237 56.100 -0.532 0.000 0.895 32 R CB 1.624 31.515 30.300 -0.682 0.000 1.246 32 R HN -0.191 nan 8.270 nan 0.000 0.459 33 I N 2.504 122.874 120.570 -0.333 0.000 2.339 33 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 33 I C 1.261 177.282 176.117 -0.159 0.000 0.994 33 I CA -0.310 60.860 61.300 -0.218 0.000 1.191 33 I CB 2.173 40.026 38.000 -0.246 0.000 1.343 33 I HN 0.819 nan 8.210 nan 0.000 0.458 34 T N 0.908 115.415 114.554 -0.078 0.000 3.039 34 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 34 T C 0.358 175.027 174.700 -0.052 0.000 1.052 34 T CA 0.074 62.136 62.100 -0.064 0.000 1.125 34 T CB 0.046 68.914 68.868 -0.000 0.000 0.908 34 T HN 0.684 nan 8.240 nan 0.000 0.473 35 E N 0.048 120.232 120.200 -0.025 0.000 2.366 35 E HA 0.649 4.999 4.350 -0.000 0.000 0.278 35 E C -1.922 174.709 176.600 0.052 0.000 0.923 35 E CA -1.279 55.125 56.400 0.005 0.000 0.761 35 E CB 2.143 31.842 29.700 -0.001 0.000 1.231 35 E HN 0.238 nan 8.360 nan 0.000 0.443 36 L N 1.481 122.761 121.223 0.094 0.000 2.562 36 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 36 L C -1.735 175.207 176.870 0.121 0.000 0.949 36 L CA -0.124 54.801 54.840 0.142 0.000 0.879 36 L CB 1.939 44.165 42.059 0.280 0.000 1.278 36 L HN 0.646 nan 8.230 nan 0.000 0.404 37 Q N 4.082 123.941 119.800 0.097 0.000 2.348 37 Q HA 0.624 4.963 4.340 -0.000 0.000 0.265 37 Q C -0.068 175.983 176.000 0.086 0.000 0.998 37 Q CA -0.696 55.157 55.803 0.085 0.000 0.831 37 Q CB 2.142 30.922 28.738 0.070 0.000 1.251 37 Q HN 0.783 nan 8.270 nan 0.000 0.456 38 A N 3.458 126.327 122.820 0.081 0.000 2.567 38 A HA -0.047 4.273 4.320 -0.000 0.000 0.240 38 A C 0.600 178.227 177.584 0.072 0.000 1.053 38 A CA 0.203 52.280 52.037 0.066 0.000 0.755 38 A CB -0.079 18.954 19.000 0.056 0.000 0.978 38 A HN 1.037 nan 8.150 nan 0.000 0.507 39 N N 0.251 119.008 118.700 0.094 0.000 2.900 39 N HA -0.193 4.547 4.740 -0.000 0.000 0.240 39 N C 0.726 176.302 175.510 0.111 0.000 0.953 39 N CA 1.783 54.892 53.050 0.098 0.000 0.950 39 N CB -0.421 38.076 38.487 0.016 0.000 1.102 39 N HN 0.838 nan 8.380 nan 0.000 0.593 40 Q N 0.095 119.964 119.800 0.115 0.000 2.474 40 Q HA 0.214 4.554 4.340 -0.000 0.000 0.191 40 Q C 0.691 176.757 176.000 0.110 0.000 0.700 40 Q CA 0.843 56.709 55.803 0.105 0.000 0.849 40 Q CB 0.796 29.583 28.738 0.081 0.000 1.232 40 Q HN 0.601 nan 8.270 nan 0.000 0.563 41 K N -0.451 120.007 120.400 0.098 0.000 2.536 41 K HA 0.690 5.010 4.320 -0.000 0.000 0.269 41 K C -1.357 175.292 176.600 0.081 0.000 0.965 41 K CA -0.684 55.658 56.287 0.093 0.000 0.860 41 K CB 2.256 34.809 32.500 0.088 0.000 1.423 41 K HN 0.103 nan 8.250 nan 0.000 0.438 42 I N 1.575 122.187 120.570 0.069 0.000 2.722 42 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 42 I C -1.785 174.331 176.117 -0.003 0.000 1.161 42 I CA -1.058 60.270 61.300 0.047 0.000 1.032 42 I CB 2.344 40.377 38.000 0.055 0.000 1.244 42 I HN 0.511 nan 8.210 nan 0.000 0.421 43 V N 6.891 126.772 119.914 -0.055 0.000 2.487 43 V HA 0.922 5.041 4.120 -0.000 0.000 0.298 43 V C -0.066 175.977 176.094 -0.085 0.000 1.028 43 V CA -0.210 61.982 62.300 -0.179 0.000 0.860 43 V CB 1.086 32.723 31.823 -0.309 0.000 0.991 43 V HN 0.869 nan 8.190 nan 0.000 0.427 44 A N 4.504 127.311 122.820 -0.023 0.000 2.552 44 A HA 1.068 5.388 4.320 -0.000 0.000 0.288 44 A C -1.555 176.098 177.584 0.116 0.000 1.193 44 A CA -0.630 51.428 52.037 0.034 0.000 0.713 44 A CB 2.228 21.242 19.000 0.023 0.000 1.305 44 A HN 1.479 nan 8.150 nan 0.000 0.424 45 Y N -1.241 119.014 120.300 -0.075 0.000 2.609 45 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 45 Y C -1.042 174.774 175.900 -0.139 0.000 1.129 45 Y CA -0.951 57.012 58.100 -0.229 0.000 1.040 45 Y CB 1.458 39.793 38.460 -0.208 0.000 1.310 45 Y HN 0.714 nan 8.280 nan 0.000 0.460 46 K N 2.726 123.059 120.400 -0.111 0.000 2.426 46 K HA 0.413 4.732 4.320 -0.000 0.000 0.254 46 K C -1.424 175.178 176.600 0.003 0.000 0.936 46 K CA -0.803 55.448 56.287 -0.060 0.000 0.801 46 K CB 1.089 33.587 32.500 -0.004 0.000 1.139 46 K HN 0.871 nan 8.250 nan 0.000 0.424 47 N N 3.502 122.242 118.700 0.066 0.000 2.513 47 N HA 0.152 4.892 4.740 -0.000 0.000 0.268 47 N C -0.459 175.032 175.510 -0.032 0.000 1.180 47 N CA -0.017 53.068 53.050 0.058 0.000 0.948 47 N CB 0.497 39.049 38.487 0.108 0.000 1.083 47 N HN 0.430 nan 8.380 nan 0.000 0.455 48 I N 1.092 121.631 120.570 -0.052 0.000 2.339 48 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 48 I C 0.814 176.980 176.117 0.081 0.000 0.994 48 I CA -0.320 60.960 61.300 -0.033 0.000 1.191 48 I CB 0.707 38.641 38.000 -0.109 0.000 1.343 48 I HN 0.284 nan 8.210 nan 0.000 0.458 49 T N 4.403 119.068 114.554 0.184 0.000 2.906 49 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 49 T C 0.621 175.443 174.700 0.204 0.000 1.061 49 T CA -0.415 61.782 62.100 0.162 0.000 1.000 49 T CB 1.064 70.018 68.868 0.144 0.000 1.103 49 T HN 0.367 nan 8.240 nan 0.000 0.486 50 F N 3.331 123.248 119.950 -0.055 0.000 2.269 50 F HA 0.082 4.611 4.527 0.002 0.000 0.301 50 F C 1.678 177.566 175.800 0.147 0.000 1.082 50 F CA 1.181 59.108 58.000 -0.123 0.000 1.360 50 F CB -0.041 38.877 39.000 -0.136 0.000 1.041 50 F HN 0.569 nan 8.300 nan 0.000 0.512 51 N N 1.745 120.542 118.700 0.161 0.000 2.581 51 N HA -0.044 4.695 4.740 -0.000 0.000 0.230 51 N C -1.036 174.544 175.510 0.117 0.000 1.310 51 N CA 0.262 53.378 53.050 0.109 0.000 0.886 51 N CB -0.556 38.013 38.487 0.137 0.000 1.205 51 N HN 0.431 nan 8.380 nan 0.000 0.488 52 E N -1.029 119.268 120.200 0.163 0.000 2.199 52 E HA 0.054 4.403 4.350 -0.000 0.000 0.269 52 E C -0.057 176.555 176.600 0.019 0.000 0.899 52 E CA -0.611 55.872 56.400 0.138 0.000 0.772 52 E CB 1.532 31.330 29.700 0.163 0.000 1.155 52 E HN 0.089 nan 8.360 nan 0.000 0.408 53 D N 1.940 122.335 120.400 -0.008 0.000 2.178 53 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 53 D C 1.588 177.808 176.300 -0.133 0.000 0.980 53 D CA 1.078 55.051 54.000 -0.044 0.000 0.842 53 D CB 0.268 41.069 40.800 0.002 0.000 0.948 53 D HN 0.309 nan 8.370 nan 0.000 0.472 54 V N -0.254 119.504 119.914 -0.260 0.000 2.380 54 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 54 V C 2.244 178.140 176.094 -0.330 0.000 1.063 54 V CA 1.530 63.597 62.300 -0.387 0.000 1.055 54 V CB -1.200 30.228 31.823 -0.658 0.000 0.657 54 V HN 0.178 nan 8.190 nan 0.000 0.455 55 F N 0.660 120.527 119.950 -0.139 0.000 2.407 55 F HA -0.032 4.496 4.527 0.002 0.000 0.299 55 F C 2.440 178.169 175.800 -0.118 0.000 1.097 55 F CA 0.852 58.767 58.000 -0.142 0.000 1.422 55 F CB -0.490 38.352 39.000 -0.264 0.000 1.067 55 F HN 0.169 nan 8.300 nan 0.000 0.539 56 N N 0.347 119.060 118.700 0.021 0.000 2.205 56 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 56 N C 2.033 177.573 175.510 0.049 0.000 1.015 56 N CA 1.528 54.598 53.050 0.032 0.000 0.862 56 N CB -0.538 37.952 38.487 0.005 0.000 0.986 56 N HN 0.368 nan 8.380 nan 0.000 0.429 57 G N -2.236 106.570 108.800 0.010 0.000 3.062 57 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.228 57 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.228 57 G C 0.173 175.041 174.900 -0.053 0.000 1.094 57 G CA -0.042 45.060 45.100 0.005 0.000 0.782 57 G HN 0.297 nan 8.290 nan 0.000 0.541 58 H N -0.330 118.591 119.070 -0.248 0.000 2.538 58 H HA 0.440 4.995 4.556 -0.002 0.000 0.239 58 H C -1.472 173.643 175.328 -0.355 0.000 1.401 58 H CA -0.479 55.142 56.048 -0.712 0.000 1.499 58 H CB -0.085 29.254 29.762 -0.705 0.000 1.624 58 H HN 0.035 nan 8.280 nan 0.000 0.524 59 F N 1.719 121.734 119.950 0.109 0.000 2.598 59 F HA 0.419 4.945 4.527 -0.001 0.000 0.327 59 F C -1.965 173.888 175.800 0.089 0.000 1.057 59 F CA -2.551 55.457 58.000 0.013 0.000 0.957 59 F CB 1.160 40.106 39.000 -0.090 0.000 1.278 59 F HN 0.273 nan 8.300 nan 0.000 0.484 60 P HA 0.056 nan 4.420 nan 0.000 0.261 60 P C -0.182 177.222 177.300 0.174 0.000 1.183 60 P CA 0.770 63.985 63.100 0.192 0.000 0.761 60 P CB 0.232 32.016 31.700 0.140 0.000 0.785 61 N N 0.404 119.206 118.700 0.169 0.000 2.955 61 N HA -0.224 4.516 4.740 -0.000 0.000 0.230 61 N C 0.119 175.700 175.510 0.119 0.000 0.891 61 N CA 1.407 54.528 53.050 0.118 0.000 1.002 61 N CB -0.968 37.563 38.487 0.072 0.000 1.063 61 N HN 0.521 nan 8.380 nan 0.000 0.601 62 K N 0.851 121.360 120.400 0.181 0.000 2.814 62 K HA 0.233 4.553 4.320 -0.000 0.000 0.205 62 K C -2.894 173.868 176.600 0.270 0.000 1.093 62 K CA -1.237 55.162 56.287 0.187 0.000 1.035 62 K CB 1.388 33.981 32.500 0.156 0.000 1.220 62 K HN -0.184 nan 8.250 nan 0.000 0.576 63 P HA 0.108 nan 4.420 nan 0.000 0.269 63 P C -0.711 176.777 177.300 0.314 0.000 1.252 63 P CA 0.154 63.404 63.100 0.249 0.000 0.780 63 P CB 0.446 32.094 31.700 -0.088 0.000 0.829 64 I N 4.584 125.466 120.570 0.520 0.000 2.439 64 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 64 I C 0.233 176.687 176.117 0.563 0.000 1.021 64 I CA -1.137 60.461 61.300 0.496 0.000 1.091 64 I CB 1.364 39.605 38.000 0.401 0.000 1.242 64 I HN 0.151 nan 8.210 nan 0.000 0.439 65 F N 9.186 129.368 119.950 0.388 0.000 2.571 65 F HA 0.227 4.756 4.527 0.003 0.000 0.384 65 F C -1.884 173.831 175.800 -0.141 0.000 1.058 65 F CA -1.676 56.367 58.000 0.071 0.000 1.200 65 F CB 0.308 39.395 39.000 0.144 0.000 1.077 65 F HN 0.248 nan 8.300 nan 0.000 0.558 66 P HA 0.061 nan 4.420 nan 0.000 0.264 66 P C 0.700 177.669 177.300 -0.552 0.000 1.193 66 P CA 0.426 62.975 63.100 -0.917 0.000 0.763 66 P CB 0.816 31.839 31.700 -1.129 0.000 0.810 67 G N 2.823 111.329 108.800 -0.491 0.000 2.469 67 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.219 67 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.219 67 G C 1.331 176.165 174.900 -0.110 0.000 1.150 67 G CA 1.172 45.908 45.100 -0.607 0.000 0.763 67 G HN 0.501 nan 8.290 nan 0.000 0.561 68 V N -1.044 118.769 119.914 -0.167 0.000 2.720 68 V HA 0.036 4.155 4.120 -0.000 0.000 0.256 68 V C 2.522 178.578 176.094 -0.064 0.000 1.082 68 V CA 1.459 63.728 62.300 -0.052 0.000 1.101 68 V CB -0.412 31.341 31.823 -0.116 0.000 0.693 68 V HN 0.349 nan 8.190 nan 0.000 0.479 69 L N -0.751 120.359 121.223 -0.187 0.000 2.375 69 L HA 0.145 4.485 4.340 -0.000 0.000 0.215 69 L C 2.538 179.510 176.870 0.171 0.000 1.108 69 L CA 0.890 55.642 54.840 -0.148 0.000 0.830 69 L CB -0.307 41.422 42.059 -0.550 0.000 0.959 69 L HN 0.261 nan 8.230 nan 0.000 0.457 70 I N -0.532 120.210 120.570 0.287 0.000 2.179 70 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 70 I C 2.484 178.797 176.117 0.328 0.000 1.088 70 I CA 1.092 62.677 61.300 0.474 0.000 1.357 70 I CB -0.321 37.982 38.000 0.504 0.000 1.051 70 I HN 0.006 nan 8.210 nan 0.000 0.409 71 V N 0.842 120.918 119.914 0.270 0.000 2.287 71 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 71 V C 2.549 178.761 176.094 0.198 0.000 1.053 71 V CA 2.229 64.654 62.300 0.209 0.000 1.027 71 V CB -0.708 31.223 31.823 0.178 0.000 0.646 71 V HN 0.430 nan 8.190 nan 0.000 0.447 72 E N 1.156 121.459 120.200 0.171 0.000 2.070 72 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 72 E C 2.210 178.776 176.600 -0.057 0.000 1.004 72 E CA 1.951 58.442 56.400 0.152 0.000 0.805 72 E CB -0.966 28.788 29.700 0.090 0.000 0.744 72 E HN 0.476 nan 8.360 nan 0.000 0.451 73 G N -0.036 108.688 108.800 -0.126 0.000 2.422 73 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 73 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 73 G C 1.623 175.894 174.900 -1.049 0.000 1.146 73 G CA 1.073 45.864 45.100 -0.515 0.000 0.769 73 G HN 0.269 nan 8.290 nan 0.000 0.547 74 M N 0.770 119.939 119.600 -0.718 0.000 2.117 74 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 74 M C 3.043 179.201 176.300 -0.237 0.000 1.065 74 M CA 1.370 56.421 55.300 -0.415 0.000 1.114 74 M CB -0.214 32.361 32.600 -0.042 0.000 1.361 74 M HN 0.308 nan 8.290 nan 0.000 0.408 75 A N 0.045 122.765 122.820 -0.165 0.000 1.902 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 75 A C 1.997 179.420 177.584 -0.269 0.000 1.181 75 A CA 1.521 53.423 52.037 -0.225 0.000 0.623 75 A CB -0.669 18.102 19.000 -0.382 0.000 0.818 75 A HN 0.556 nan 8.150 nan 0.000 0.443 76 Q N -0.328 119.282 119.800 -0.317 0.000 2.119 76 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 76 Q C 2.422 178.300 176.000 -0.203 0.000 0.972 76 Q CA 1.568 57.175 55.803 -0.327 0.000 0.847 76 Q CB -0.165 28.297 28.738 -0.460 0.000 0.903 76 Q HN 0.654 nan 8.270 nan 0.000 0.433 77 S N 0.363 115.920 115.700 -0.238 0.000 2.356 77 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 77 S C 1.963 176.531 174.600 -0.054 0.000 1.032 77 S CA 1.177 59.299 58.200 -0.130 0.000 1.005 77 S CB -0.584 62.533 63.200 -0.137 0.000 0.867 77 S HN 0.639 nan 8.310 nan 0.000 0.449 78 G N 1.094 109.845 108.800 -0.082 0.000 2.422 78 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 78 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 78 G C 1.403 176.221 174.900 -0.137 0.000 1.146 78 G CA 0.945 46.007 45.100 -0.064 0.000 0.769 78 G HN 0.565 nan 8.290 nan 0.000 0.547 79 G N 0.093 108.812 108.800 -0.135 0.000 2.422 79 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 79 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 79 G C 1.565 176.394 174.900 -0.117 0.000 1.140 79 G CA 0.723 45.734 45.100 -0.147 0.000 0.775 79 G HN 0.356 nan 8.290 nan 0.000 0.545 80 F N 0.772 120.609 119.950 -0.189 0.000 2.146 80 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 80 F C 2.286 177.971 175.800 -0.193 0.000 1.096 80 F CA 1.105 59.000 58.000 -0.176 0.000 1.275 80 F CB -0.179 38.711 39.000 -0.182 0.000 1.008 80 F HN 0.111 nan 8.300 nan 0.000 0.480 81 L N 0.862 122.097 121.223 0.020 0.000 2.012 81 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 81 L C 2.449 179.024 176.870 -0.492 0.000 1.073 81 L CA 2.188 56.956 54.840 -0.120 0.000 0.748 81 L CB -1.444 40.578 42.059 -0.062 0.000 0.891 81 L HN 0.145 nan 8.230 nan 0.000 0.431 82 A N -0.935 121.407 122.820 -0.797 0.000 1.883 82 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 82 A C 2.321 179.346 177.584 -0.932 0.000 1.186 82 A CA 2.117 53.168 52.037 -1.643 0.000 0.624 82 A CB -1.263 16.775 19.000 -1.605 0.000 0.822 82 A HN 0.586 nan 8.150 nan 0.000 0.444 83 F N 1.585 121.185 119.950 -0.583 0.000 2.113 83 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 83 F C 2.770 178.427 175.800 -0.239 0.000 1.103 83 F CA 2.408 60.241 58.000 -0.279 0.000 1.248 83 F CB -0.410 38.447 39.000 -0.239 0.000 0.999 83 F HN 0.332 nan 8.300 nan 0.000 0.475 84 T N -2.856 111.614 114.554 -0.139 0.000 2.962 84 T HA -0.103 4.246 4.350 -0.000 0.000 0.270 84 T C 2.027 176.639 174.700 -0.145 0.000 1.088 84 T CA 1.309 63.334 62.100 -0.124 0.000 1.127 84 T CB -0.655 68.075 68.868 -0.230 0.000 0.883 84 T HN 0.219 nan 8.240 nan 0.000 0.493 85 S N 1.048 116.609 115.700 -0.231 0.000 2.406 85 S HA 0.129 4.599 4.470 -0.000 0.000 0.228 85 S C 1.724 176.213 174.600 -0.185 0.000 1.020 85 S CA 0.422 58.532 58.200 -0.151 0.000 0.965 85 S CB -0.314 62.820 63.200 -0.110 0.000 0.798 85 S HN 0.218 nan 8.310 nan 0.000 0.488 86 L N -0.283 120.709 121.223 -0.385 0.000 2.034 86 L HA 0.158 4.498 4.340 -0.000 0.000 0.203 86 L C 1.479 177.915 176.870 -0.724 0.000 1.074 86 L CA 1.444 55.875 54.840 -0.683 0.000 0.748 86 L CB -0.791 40.513 42.059 -1.258 0.000 0.905 86 L HN 0.475 nan 8.230 nan 0.000 0.439 87 W N -0.724 120.305 121.300 -0.452 0.000 2.870 87 W HA 0.495 5.155 4.660 -0.001 0.000 0.358 87 W C 1.042 177.443 176.519 -0.196 0.000 1.043 87 W CA 0.509 57.632 57.345 -0.370 0.000 1.692 87 W CB -0.560 28.542 29.460 -0.596 0.000 1.100 87 W HN 0.253 nan 8.180 nan 0.000 0.557 88 G N 1.957 110.771 108.800 0.024 0.000 2.645 88 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 88 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 88 G C -0.813 174.213 174.900 0.211 0.000 1.322 88 G CA -0.425 44.747 45.100 0.119 0.000 0.898 88 G HN 0.106 nan 8.290 nan 0.000 0.573 89 F N 2.535 122.559 119.950 0.124 0.000 2.566 89 F HA 0.489 5.016 4.527 -0.000 0.000 0.349 89 F C 0.310 176.203 175.800 0.154 0.000 1.245 89 F CA -0.070 58.009 58.000 0.132 0.000 1.169 89 F CB 0.369 39.474 39.000 0.175 0.000 1.470 89 F HN 0.340 nan 8.300 nan 0.000 0.634 90 D N 7.554 127.927 120.400 -0.046 0.000 2.408 90 D HA 0.263 4.902 4.640 -0.000 0.000 0.261 90 D C -2.092 174.099 176.300 -0.181 0.000 1.190 90 D CA -1.963 52.019 54.000 -0.030 0.000 0.910 90 D CB 1.781 42.632 40.800 0.086 0.000 1.097 90 D HN 0.186 nan 8.370 nan 0.000 0.522 91 P HA -0.094 nan 4.420 nan 0.000 0.218 91 P C 1.146 178.319 177.300 -0.212 0.000 1.148 91 P CA 0.757 63.656 63.100 -0.334 0.000 0.822 91 P CB 0.635 32.197 31.700 -0.231 0.000 0.784 92 E N -0.611 119.509 120.200 -0.133 0.000 2.106 92 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 92 E C 2.080 178.594 176.600 -0.143 0.000 0.984 92 E CA 0.883 57.216 56.400 -0.111 0.000 0.806 92 E CB -0.620 29.039 29.700 -0.069 0.000 0.750 92 E HN 0.350 nan 8.360 nan 0.000 0.458 93 I N 0.880 121.358 120.570 -0.153 0.000 2.353 93 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 93 I C 2.414 178.406 176.117 -0.207 0.000 1.119 93 I CA 0.854 62.009 61.300 -0.242 0.000 1.417 93 I CB -0.270 37.481 38.000 -0.415 0.000 1.078 93 I HN -0.025 nan 8.210 nan 0.000 0.421 94 A N 1.912 124.606 122.820 -0.209 0.000 1.933 94 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 94 A C 2.229 179.593 177.584 -0.367 0.000 1.175 94 A CA 1.782 53.490 52.037 -0.548 0.000 0.628 94 A CB -0.576 17.794 19.000 -1.050 0.000 0.814 94 A HN 0.552 nan 8.150 nan 0.000 0.444 95 K N -0.089 120.151 120.400 -0.267 0.000 2.515 95 K HA -0.063 4.257 4.320 -0.000 0.000 0.196 95 K C 0.915 177.418 176.600 -0.162 0.000 1.038 95 K CA 1.576 57.742 56.287 -0.201 0.000 0.967 95 K CB -0.507 31.901 32.500 -0.153 0.000 0.780 95 K HN 0.463 nan 8.250 nan 0.000 0.483 96 T N -2.062 112.395 114.554 -0.162 0.000 3.085 96 T HA 0.233 4.582 4.350 -0.000 0.000 0.264 96 T C 0.066 174.697 174.700 -0.115 0.000 1.019 96 T CA -0.776 61.249 62.100 -0.125 0.000 0.910 96 T CB 0.227 69.031 68.868 -0.107 0.000 1.059 96 T HN -0.070 nan 8.240 nan 0.000 0.542 97 K N 2.199 122.517 120.400 -0.137 0.000 2.098 97 K HA 0.684 5.004 4.320 -0.000 0.000 0.258 97 K C 0.169 176.692 176.600 -0.129 0.000 0.973 97 K CA -0.751 55.482 56.287 -0.091 0.000 0.898 97 K CB 1.984 34.466 32.500 -0.030 0.000 1.057 97 K HN 0.513 nan 8.250 nan 0.000 0.447 98 I N -2.667 117.833 120.570 -0.117 0.000 3.239 98 I HA 0.603 4.773 4.170 -0.000 0.000 0.314 98 I C -0.738 175.255 176.117 -0.207 0.000 1.126 98 I CA -1.421 59.739 61.300 -0.234 0.000 0.973 98 I CB 2.132 39.931 38.000 -0.336 0.000 1.252 98 I HN 0.041 nan 8.210 nan 0.000 0.463 99 V N 2.231 121.959 119.914 -0.310 0.000 2.483 99 V HA 0.423 4.543 4.120 -0.000 0.000 0.297 99 V C -1.306 174.629 176.094 -0.264 0.000 1.027 99 V CA -0.418 61.775 62.300 -0.179 0.000 0.855 99 V CB 1.309 33.092 31.823 -0.067 0.000 0.995 99 V HN 0.550 nan 8.190 nan 0.000 0.424 100 Y N 3.287 123.591 120.300 0.007 0.000 2.341 100 Y HA 0.569 5.117 4.550 -0.003 0.000 0.337 100 Y C 0.098 176.025 175.900 0.045 0.000 1.014 100 Y CA -0.728 57.401 58.100 0.049 0.000 1.111 100 Y CB 1.381 39.880 38.460 0.065 0.000 1.194 100 Y HN 0.535 nan 8.280 nan 0.000 0.462 101 F N 3.489 123.558 119.950 0.198 0.000 2.578 101 F HA 0.020 4.547 4.527 -0.001 0.000 0.376 101 F C 1.044 176.926 175.800 0.137 0.000 1.085 101 F CA 0.635 58.720 58.000 0.140 0.000 1.260 101 F CB 0.612 39.672 39.000 0.100 0.000 1.095 101 F HN 0.631 nan 8.300 nan 0.000 0.573 102 M N 0.935 120.745 119.600 0.350 0.000 2.906 102 M HA 0.105 4.585 4.480 -0.000 0.000 0.252 102 M C 0.262 176.680 176.300 0.196 0.000 1.359 102 M CA 0.594 56.025 55.300 0.218 0.000 1.239 102 M CB 0.392 33.083 32.600 0.152 0.000 1.229 102 M HN 0.618 nan 8.290 nan 0.000 0.547 103 T N -0.839 113.856 114.554 0.234 0.000 2.883 103 T HA 0.754 5.104 4.350 -0.000 0.000 0.301 103 T C -0.809 174.007 174.700 0.194 0.000 1.158 103 T CA -0.809 61.387 62.100 0.160 0.000 1.007 103 T CB 2.317 71.248 68.868 0.105 0.000 1.186 103 T HN 0.102 nan 8.240 nan 0.000 0.499 104 I N 1.199 121.820 120.570 0.086 0.000 2.569 104 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 104 I C -1.217 174.920 176.117 0.033 0.000 1.088 104 I CA -0.754 60.582 61.300 0.061 0.000 1.047 104 I CB 2.163 40.129 38.000 -0.057 0.000 1.237 104 I HN 0.683 nan 8.210 nan 0.000 0.421 105 D N 5.197 125.619 120.400 0.037 0.000 2.596 105 D HA 0.287 4.927 4.640 -0.000 0.000 0.234 105 D C -0.658 175.642 176.300 -0.000 0.000 1.181 105 D CA -0.659 53.351 54.000 0.017 0.000 0.856 105 D CB 2.503 43.318 40.800 0.026 0.000 1.498 105 D HN 0.417 nan 8.370 nan 0.000 0.446 106 K N -0.145 120.247 120.400 -0.013 0.000 3.077 106 K HA -0.175 4.145 4.320 -0.000 0.000 0.264 106 K C -0.073 176.488 176.600 -0.065 0.000 1.008 106 K CA 0.200 56.471 56.287 -0.027 0.000 0.740 106 K CB -1.339 31.155 32.500 -0.010 0.000 1.273 106 K HN 0.318 nan 8.250 nan 0.000 0.477 107 V N -0.733 119.116 119.914 -0.107 0.000 2.465 107 V HA 0.529 4.648 4.120 -0.000 0.000 0.279 107 V C -0.040 175.867 176.094 -0.312 0.000 1.045 107 V CA -0.283 61.873 62.300 -0.239 0.000 0.938 107 V CB 1.634 33.275 31.823 -0.303 0.000 0.986 107 V HN 0.293 nan 8.190 nan 0.000 0.467 108 K N 5.152 125.326 120.400 -0.378 0.000 2.443 108 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 108 K C -1.739 174.634 176.600 -0.379 0.000 0.933 108 K CA -0.635 55.485 56.287 -0.278 0.000 0.792 108 K CB 1.724 34.164 32.500 -0.101 0.000 1.185 108 K HN 0.716 nan 8.250 nan 0.000 0.425 109 F N 3.434 123.420 119.950 0.060 0.000 2.415 109 F HA 0.443 4.970 4.527 -0.000 0.000 0.348 109 F C 1.328 177.167 175.800 0.064 0.000 1.119 109 F CA -0.607 57.435 58.000 0.071 0.000 1.069 109 F CB 1.591 40.640 39.000 0.082 0.000 1.124 109 F HN 0.485 nan 8.300 nan 0.000 0.472 110 R N 2.213 122.845 120.500 0.221 0.000 2.164 110 R HA 0.412 4.752 4.340 -0.000 0.000 0.198 110 R C -0.267 176.114 176.300 0.134 0.000 1.028 110 R CA 0.417 56.601 56.100 0.140 0.000 1.083 110 R CB 0.601 30.954 30.300 0.089 0.000 1.026 110 R HN 0.474 nan 8.270 nan 0.000 0.514 111 I N 2.595 123.255 120.570 0.150 0.000 2.533 111 I HA 0.294 4.463 4.170 -0.000 0.000 0.290 111 I C -2.395 173.811 176.117 0.148 0.000 1.056 111 I CA -2.682 58.692 61.300 0.124 0.000 1.057 111 I CB 2.400 40.456 38.000 0.094 0.000 1.240 111 I HN -0.132 nan 8.210 nan 0.000 0.423 112 P HA 0.077 nan 4.420 nan 0.000 0.266 112 P C -0.674 176.720 177.300 0.157 0.000 1.195 112 P CA -0.071 63.119 63.100 0.149 0.000 0.768 112 P CB 0.889 32.672 31.700 0.139 0.000 0.838 113 V N 3.358 123.394 119.914 0.202 0.000 2.427 113 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 113 V C 0.798 177.045 176.094 0.254 0.000 1.034 113 V CA -0.105 62.319 62.300 0.206 0.000 0.893 113 V CB 1.349 33.317 31.823 0.241 0.000 0.982 113 V HN 0.847 nan 8.190 nan 0.000 0.452 114 T N 3.282 117.935 114.554 0.166 0.000 2.901 114 T HA 0.641 4.991 4.350 -0.000 0.000 0.293 114 T C -3.097 171.635 174.700 0.054 0.000 1.084 114 T CA -2.656 59.522 62.100 0.129 0.000 1.008 114 T CB 2.109 71.020 68.868 0.072 0.000 1.170 114 T HN 0.328 nan 8.240 nan 0.000 0.509 115 P HA 0.253 nan 4.420 nan 0.000 0.261 115 P C 1.150 178.439 177.300 -0.018 0.000 1.173 115 P CA 1.687 64.741 63.100 -0.077 0.000 0.760 115 P CB 0.039 31.645 31.700 -0.157 0.000 0.783 116 G N 1.789 110.591 108.800 0.003 0.000 2.213 116 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 116 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 116 G C -0.120 174.774 174.900 -0.010 0.000 0.991 116 G CA -0.324 44.775 45.100 -0.002 0.000 0.629 116 G HN 0.503 nan 8.290 nan 0.000 0.517 117 D N 0.262 120.655 120.400 -0.012 0.000 2.302 117 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 117 D C 0.662 176.930 176.300 -0.054 0.000 1.094 117 D CA -0.190 53.792 54.000 -0.029 0.000 0.897 117 D CB 0.913 41.702 40.800 -0.018 0.000 1.200 117 D HN 0.378 nan 8.370 nan 0.000 0.429 118 R N 2.715 123.169 120.500 -0.075 0.000 2.204 118 R HA 0.268 4.608 4.340 -0.000 0.000 0.341 118 R C -0.973 175.252 176.300 -0.126 0.000 1.035 118 R CA -0.771 55.266 56.100 -0.105 0.000 0.887 118 R CB 0.128 30.310 30.300 -0.197 0.000 1.114 118 R HN 0.225 nan 8.270 nan 0.000 0.473 119 L N 4.277 125.411 121.223 -0.149 0.000 2.295 119 L HA 0.243 4.583 4.340 -0.000 0.000 0.288 119 L C -0.357 176.283 176.870 -0.383 0.000 1.079 119 L CA 0.313 55.005 54.840 -0.248 0.000 0.830 119 L CB 1.012 42.878 42.059 -0.322 0.000 1.200 119 L HN 0.603 nan 8.230 nan 0.000 0.438 120 E N 4.319 124.381 120.200 -0.231 0.000 2.146 120 E HA 0.209 4.558 4.350 -0.000 0.000 0.282 120 E C -1.420 175.142 176.600 -0.063 0.000 0.989 120 E CA -0.547 55.770 56.400 -0.138 0.000 0.799 120 E CB 0.558 30.280 29.700 0.037 0.000 1.088 120 E HN 0.566 nan 8.360 nan 0.000 0.397 121 Y N 3.151 123.523 120.300 0.120 0.000 2.326 121 Y HA 0.240 4.790 4.550 -0.000 0.000 0.337 121 Y C 0.194 176.116 175.900 0.036 0.000 1.023 121 Y CA -0.739 57.429 58.100 0.113 0.000 1.143 121 Y CB 1.002 39.494 38.460 0.053 0.000 1.183 121 Y HN 0.420 nan 8.280 nan 0.000 0.485 122 H N 5.071 124.258 119.070 0.196 0.000 2.762 122 H HA 0.312 4.868 4.556 -0.001 0.000 0.310 122 H C -1.049 174.348 175.328 0.116 0.000 1.004 122 H CA -0.642 55.482 56.048 0.126 0.000 1.267 122 H CB 1.227 31.041 29.762 0.088 0.000 1.437 122 H HN 0.386 nan 8.280 nan 0.000 0.498 123 L N 2.761 124.087 121.223 0.172 0.000 2.346 123 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 123 L C 0.307 177.251 176.870 0.123 0.000 1.007 123 L CA -0.454 54.467 54.840 0.135 0.000 0.818 123 L CB 2.083 44.200 42.059 0.097 0.000 1.284 123 L HN 0.607 nan 8.230 nan 0.000 0.424 124 E N 1.027 121.299 120.200 0.120 0.000 2.238 124 E HA 0.420 4.770 4.350 -0.000 0.000 0.267 124 E C -1.022 175.654 176.600 0.126 0.000 0.887 124 E CA -0.803 55.666 56.400 0.115 0.000 0.769 124 E CB 2.997 32.758 29.700 0.100 0.000 1.187 124 E HN 0.217 nan 8.360 nan 0.000 0.416 125 V N 4.849 124.851 119.914 0.147 0.000 2.446 125 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 125 V C 1.109 177.275 176.094 0.119 0.000 1.030 125 V CA 0.501 62.907 62.300 0.176 0.000 1.033 125 V CB 0.193 32.148 31.823 0.221 0.000 0.993 125 V HN 0.712 nan 8.190 nan 0.000 0.477 126 L N 3.489 124.773 121.223 0.101 0.000 2.298 126 L HA 0.305 4.645 4.340 -0.000 0.000 0.209 126 L C 0.956 177.844 176.870 0.029 0.000 1.084 126 L CA 0.703 55.579 54.840 0.061 0.000 0.816 126 L CB 0.022 42.114 42.059 0.055 0.000 0.967 126 L HN 0.609 nan 8.230 nan 0.000 0.460 127 K N -0.158 120.254 120.400 0.021 0.000 2.592 127 K HA 0.276 4.595 4.320 -0.000 0.000 0.259 127 K C -1.698 174.829 176.600 -0.122 0.000 0.937 127 K CA -0.572 55.677 56.287 -0.064 0.000 0.874 127 K CB 1.364 33.821 32.500 -0.072 0.000 1.339 127 K HN 0.173 nan 8.250 nan 0.000 0.425 128 H N 0.909 119.725 119.070 -0.423 0.000 2.771 128 H HA 0.581 5.136 4.556 -0.001 0.000 0.361 128 H C -1.629 173.355 175.328 -0.573 0.000 1.108 128 H CA -0.941 54.644 56.048 -0.772 0.000 1.201 128 H CB 2.098 30.805 29.762 -1.757 0.000 1.681 128 H HN 0.398 nan 8.280 nan 0.000 0.534 129 K N 3.602 123.707 120.400 -0.492 0.000 2.668 129 K HA 0.418 4.737 4.320 -0.000 0.000 0.246 129 K C 0.477 176.959 176.600 -0.196 0.000 0.976 129 K CA 0.252 56.335 56.287 -0.340 0.000 0.902 129 K CB 1.056 33.417 32.500 -0.232 0.000 1.172 129 K HN 1.110 nan 8.250 nan 0.000 0.452 130 G N 3.668 112.383 108.800 -0.143 0.000 2.602 130 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.310 130 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.310 130 G C 0.661 175.611 174.900 0.084 0.000 1.183 130 G CA 0.518 45.597 45.100 -0.036 0.000 0.979 130 G HN 0.519 nan 8.290 nan 0.000 0.545 131 M N 0.664 120.341 119.600 0.129 0.000 2.541 131 M HA 0.344 4.824 4.480 -0.000 0.000 0.252 131 M C 1.373 177.889 176.300 0.359 0.000 1.125 131 M CA 0.616 56.072 55.300 0.261 0.000 1.091 131 M CB -0.400 32.320 32.600 0.201 0.000 1.420 131 M HN 0.341 nan 8.290 nan 0.000 0.486 132 I N 0.230 120.914 120.570 0.191 0.000 2.301 132 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 132 I C -1.111 175.061 176.117 0.091 0.000 1.046 132 I CA -0.283 61.111 61.300 0.157 0.000 1.282 132 I CB 0.317 38.350 38.000 0.054 0.000 1.409 132 I HN 0.103 nan 8.210 nan 0.000 0.484 133 W N 5.464 126.790 121.300 0.045 0.000 2.471 133 W HA 0.441 5.101 4.660 -0.001 0.000 0.318 133 W C -0.006 176.538 176.519 0.042 0.000 1.034 133 W CA -0.550 56.826 57.345 0.053 0.000 1.224 133 W CB 1.222 30.693 29.460 0.019 0.000 1.335 133 W HN 0.366 nan 8.180 nan 0.000 0.452 134 Q N 3.646 123.561 119.800 0.192 0.000 2.372 134 Q HA 0.549 4.889 4.340 -0.000 0.000 0.259 134 Q C -0.872 175.223 176.000 0.157 0.000 0.993 134 Q CA -0.508 55.380 55.803 0.142 0.000 0.854 134 Q CB 1.126 29.910 28.738 0.076 0.000 1.231 134 Q HN 0.477 nan 8.270 nan 0.000 0.462 135 V N 0.648 120.654 119.914 0.154 0.000 2.815 135 V HA 1.057 5.177 4.120 -0.000 0.000 0.314 135 V C -0.138 176.022 176.094 0.109 0.000 1.064 135 V CA -0.368 62.016 62.300 0.140 0.000 0.952 135 V CB 1.714 33.619 31.823 0.138 0.000 1.020 135 V HN 0.720 nan 8.190 nan 0.000 0.439 136 G N 0.006 108.866 108.800 0.100 0.000 2.659 136 G HA2 0.924 4.883 3.960 -0.000 0.000 0.296 136 G HA3 0.924 4.883 3.960 -0.000 0.000 0.296 136 G C -0.396 174.559 174.900 0.092 0.000 1.369 136 G CA -0.102 45.049 45.100 0.086 0.000 0.937 136 G HN 1.700 nan 8.290 nan 0.000 0.485 137 G N -0.873 107.980 108.800 0.088 0.000 2.441 137 G HA2 0.724 4.683 3.960 -0.000 0.000 0.225 137 G HA3 0.724 4.683 3.960 -0.000 0.000 0.225 137 G C -0.536 174.422 174.900 0.097 0.000 1.200 137 G CA 0.788 45.950 45.100 0.104 0.000 0.947 137 G HN 1.693 nan 8.290 nan 0.000 0.484 138 T N -2.189 112.443 114.554 0.131 0.000 2.896 138 T HA 0.856 5.206 4.350 -0.000 0.000 0.297 138 T C -0.266 174.554 174.700 0.200 0.000 1.108 138 T CA 0.260 62.427 62.100 0.111 0.000 1.004 138 T CB 1.788 70.671 68.868 0.025 0.000 1.159 138 T HN 2.031 nan 8.240 nan 0.000 0.499 139 A N 1.405 124.338 122.820 0.188 0.000 2.312 139 A HA 0.774 5.093 4.320 -0.000 0.000 0.326 139 A C -0.374 177.278 177.584 0.112 0.000 1.172 139 A CA -0.766 51.398 52.037 0.211 0.000 0.821 139 A CB 0.992 20.151 19.000 0.265 0.000 1.166 139 A HN 0.845 nan 8.150 nan 0.000 0.493 140 Q N 0.197 120.044 119.800 0.078 0.000 2.389 140 Q HA 0.625 4.965 4.340 -0.000 0.000 0.277 140 Q C -1.659 174.343 176.000 0.003 0.000 1.082 140 Q CA -0.768 55.052 55.803 0.028 0.000 0.810 140 Q CB 2.934 31.665 28.738 -0.012 0.000 1.374 140 Q HN 0.490 nan 8.270 nan 0.000 0.422 141 V N 2.086 121.999 119.914 -0.002 0.000 2.482 141 V HA 0.180 4.300 4.120 -0.000 0.000 0.295 141 V C -0.453 175.630 176.094 -0.019 0.000 1.026 141 V CA -0.503 61.786 62.300 -0.018 0.000 0.856 141 V CB 1.635 33.455 31.823 -0.004 0.000 1.001 141 V HN 0.941 nan 8.190 nan 0.000 0.424 142 D N 4.247 124.626 120.400 -0.034 0.000 2.689 142 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 142 D C 1.286 177.573 176.300 -0.023 0.000 1.148 142 D CA 2.110 56.091 54.000 -0.031 0.000 0.656 142 D CB -1.047 39.738 40.800 -0.024 0.000 1.050 142 D HN 1.590 nan 8.370 nan 0.000 0.426 143 G N -0.483 108.303 108.800 -0.023 0.000 2.184 143 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 143 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 143 G C 0.367 175.248 174.900 -0.033 0.000 0.975 143 G CA 0.793 45.877 45.100 -0.028 0.000 0.642 143 G HN 0.604 nan 8.290 nan 0.000 0.536 144 K N 0.134 120.521 120.400 -0.021 0.000 2.182 144 K HA 0.578 4.898 4.320 -0.000 0.000 0.262 144 K C 0.190 176.786 176.600 -0.007 0.000 0.957 144 K CA -0.891 55.388 56.287 -0.012 0.000 0.842 144 K CB 2.627 35.128 32.500 0.003 0.000 1.099 144 K HN -0.007 nan 8.250 nan 0.000 0.438 145 V N 4.088 123.997 119.914 -0.007 0.000 2.446 145 V HA -0.043 4.077 4.120 -0.000 0.000 0.276 145 V C 1.234 177.354 176.094 0.044 0.000 1.030 145 V CA 0.071 62.375 62.300 0.006 0.000 1.033 145 V CB 0.697 32.517 31.823 -0.006 0.000 0.993 145 V HN 0.745 nan 8.190 nan 0.000 0.477 146 V N 2.373 122.331 119.914 0.074 0.000 3.471 146 V HA 0.705 4.825 4.120 -0.000 0.000 0.258 146 V C 0.664 176.861 176.094 0.171 0.000 1.192 146 V CA 0.813 63.186 62.300 0.123 0.000 1.116 146 V CB 0.041 31.945 31.823 0.136 0.000 0.792 146 V HN 0.924 nan 8.190 nan 0.000 0.459 147 A N -0.219 122.677 122.820 0.128 0.000 2.594 147 A HA 0.764 5.084 4.320 -0.000 0.000 0.296 147 A C -1.116 176.478 177.584 0.017 0.000 1.061 147 A CA -0.679 51.405 52.037 0.078 0.000 0.689 147 A CB 1.356 20.472 19.000 0.194 0.000 1.280 147 A HN 0.430 nan 8.150 nan 0.000 0.406 148 E N -0.008 120.147 120.200 -0.075 0.000 2.256 148 E HA 0.772 5.122 4.350 -0.000 0.000 0.267 148 E C -0.483 176.066 176.600 -0.086 0.000 0.892 148 E CA -0.741 55.630 56.400 -0.048 0.000 0.775 148 E CB 2.447 32.118 29.700 -0.048 0.000 1.207 148 E HN 1.299 nan 8.360 nan 0.000 0.420 149 A N 2.120 124.929 122.820 -0.018 0.000 2.577 149 A HA 0.473 4.793 4.320 -0.000 0.000 0.297 149 A C -1.530 176.078 177.584 0.039 0.000 1.060 149 A CA -0.679 51.354 52.037 -0.007 0.000 0.697 149 A CB 1.725 20.736 19.000 0.019 0.000 1.281 149 A HN 0.629 nan 8.150 nan 0.000 0.402 150 E N 0.987 121.213 120.200 0.044 0.000 2.210 150 E HA 0.703 5.053 4.350 -0.000 0.000 0.266 150 E C -1.470 175.193 176.600 0.106 0.000 0.883 150 E CA -0.672 55.770 56.400 0.069 0.000 0.761 150 E CB 1.432 31.161 29.700 0.049 0.000 1.156 150 E HN 0.965 nan 8.360 nan 0.000 0.412 151 L N 1.136 122.441 121.223 0.136 0.000 2.518 151 L HA 0.659 4.999 4.340 -0.000 0.000 0.257 151 L C -1.481 175.488 176.870 0.165 0.000 0.980 151 L CA -0.913 54.048 54.840 0.203 0.000 0.837 151 L CB 1.895 44.157 42.059 0.338 0.000 1.410 151 L HN 0.359 nan 8.230 nan 0.000 0.410 152 K N 1.521 122.033 120.400 0.188 0.000 2.376 152 K HA 0.918 5.238 4.320 -0.000 0.000 0.257 152 K C -1.332 175.350 176.600 0.137 0.000 0.939 152 K CA -0.389 55.988 56.287 0.150 0.000 0.809 152 K CB 1.894 34.472 32.500 0.129 0.000 1.121 152 K HN 1.042 nan 8.250 nan 0.000 0.425 153 A N 4.160 127.037 122.820 0.094 0.000 2.413 153 A HA 0.695 5.014 4.320 -0.000 0.000 0.307 153 A C -1.252 176.417 177.584 0.141 0.000 1.087 153 A CA -0.929 51.130 52.037 0.037 0.000 0.750 153 A CB 1.446 20.360 19.000 -0.144 0.000 1.296 153 A HN 0.836 nan 8.150 nan 0.000 0.423 154 M N 2.660 122.355 119.600 0.158 0.000 2.243 154 M HA 0.633 5.112 4.480 -0.000 0.000 0.324 154 M C -1.724 174.703 176.300 0.211 0.000 1.031 154 M CA -0.473 54.951 55.300 0.205 0.000 0.949 154 M CB 0.795 33.512 32.600 0.195 0.000 1.615 154 M HN 0.593 nan 8.290 nan 0.000 0.430 155 I N 4.418 125.115 120.570 0.212 0.000 2.428 155 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 155 I C -0.068 176.191 176.117 0.238 0.000 1.019 155 I CA -0.329 61.095 61.300 0.206 0.000 1.351 155 I CB 1.376 39.526 38.000 0.250 0.000 1.412 155 I HN 0.861 nan 8.210 nan 0.000 0.513 156 A N 4.925 127.870 122.820 0.209 0.000 2.486 156 A HA 0.519 4.838 4.320 -0.000 0.000 0.300 156 A C -0.753 176.909 177.584 0.129 0.000 1.048 156 A CA -0.649 51.514 52.037 0.209 0.000 0.696 156 A CB 1.483 20.681 19.000 0.330 0.000 1.278 156 A HN 0.644 nan 8.150 nan 0.000 0.405 157 E N 1.407 121.670 120.200 0.105 0.000 2.366 157 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 157 E C 0.097 176.722 176.600 0.041 0.000 1.015 157 E CA 0.268 56.693 56.400 0.041 0.000 0.906 157 E CB 0.154 29.873 29.700 0.032 0.000 0.979 157 E HN 0.452 nan 8.360 nan 0.000 0.443 158 R N 3.708 124.207 120.500 -0.000 0.000 2.486 158 R HA 0.008 4.348 4.340 -0.000 0.000 0.303 158 R C 0.257 176.563 176.300 0.009 0.000 0.958 158 R CA 0.706 56.804 56.100 -0.002 0.000 1.077 158 R CB 0.142 30.419 30.300 -0.039 0.000 0.921 158 R HN 0.696 nan 8.270 nan 0.000 0.406 159 E N 0.000 120.217 120.200 0.028 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.413 56.400 0.021 0.000 0.976 159 E CB 0.000 29.717 29.700 0.028 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440