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 3ed0_1_A 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 0.000 176.923 176.870 0.089 0.000 1.165 8 L CA 0.000 54.933 54.840 0.155 0.000 0.813 8 L CB 0.000 42.170 42.059 0.185 0.000 0.961 9 Q N 0.771 120.562 119.800 -0.014 0.000 2.526 9 Q HA 0.311 4.652 4.340 0.001 0.000 0.207 9 Q C 0.387 176.328 176.000 -0.098 0.000 1.078 9 Q CA -0.145 55.518 55.803 -0.233 0.000 1.041 9 Q CB 0.996 29.339 28.738 -0.657 0.000 1.228 9 Q HN 0.664 nan 8.270 nan 0.000 0.603 10 S N -0.881 114.729 115.700 -0.150 0.000 2.559 10 S HA 0.095 4.565 4.470 0.001 0.000 0.226 10 S C 0.040 174.615 174.600 -0.042 0.000 1.030 10 S CA -0.001 58.204 58.200 0.009 0.000 0.956 10 S CB 0.730 63.932 63.200 0.004 0.000 0.900 10 S HN 0.327 nan 8.310 nan 0.000 0.510 11 Q N 0.339 119.970 119.800 -0.281 0.000 2.331 11 Q HA 0.550 4.890 4.340 0.001 0.000 0.267 11 Q C -1.886 173.785 176.000 -0.549 0.000 1.006 11 Q CA -0.231 55.395 55.803 -0.296 0.000 0.818 11 Q CB 1.487 30.081 28.738 -0.239 0.000 1.276 11 Q HN 0.225 nan 8.270 nan 0.000 0.450 12 F N 1.898 121.670 119.950 -0.297 0.000 2.569 12 F HA 0.497 5.024 4.527 0.001 0.000 0.312 12 F C -0.563 175.123 175.800 -0.191 0.000 1.109 12 F CA -0.613 57.312 58.000 -0.125 0.000 0.919 12 F CB 1.191 40.155 39.000 -0.060 0.000 1.211 12 F HN 0.413 nan 8.300 nan 0.000 0.446 13 F N 1.928 122.156 119.950 0.463 0.000 2.461 13 F HA 0.392 4.919 4.527 0.001 0.000 0.332 13 F C 1.442 177.298 175.800 0.093 0.000 1.073 13 F CA -0.737 57.364 58.000 0.169 0.000 1.017 13 F CB 0.356 39.407 39.000 0.085 0.000 1.301 13 F HN 0.392 nan 8.300 nan 0.000 0.492 14 I N 1.306 121.995 120.570 0.198 0.000 2.236 14 I HA -0.293 3.877 4.170 0.001 0.000 0.249 14 I C 2.317 178.485 176.117 0.086 0.000 1.102 14 I CA 1.802 63.159 61.300 0.094 0.000 1.365 14 I CB -0.733 37.302 38.000 0.057 0.000 1.051 14 I HN 0.717 nan 8.210 nan 0.000 0.420 15 E N -1.100 119.113 120.200 0.022 0.000 2.110 15 E HA -0.281 4.070 4.350 0.001 0.000 0.193 15 E C 1.911 178.531 176.600 0.033 0.000 0.988 15 E CA 1.638 58.006 56.400 -0.053 0.000 0.804 15 E CB -0.805 28.775 29.700 -0.201 0.000 0.745 15 E HN 0.605 nan 8.360 nan 0.000 0.458 16 H N 0.853 120.114 119.070 0.319 0.000 2.363 16 H HA 0.060 4.616 4.556 0.001 0.000 0.301 16 H C 2.360 177.991 175.328 0.506 0.000 1.074 16 H CA 1.146 57.508 56.048 0.523 0.000 1.354 16 H CB -0.135 29.982 29.762 0.591 0.000 1.397 16 H HN 0.218 nan 8.280 nan 0.000 0.516 17 I N 0.833 121.654 120.570 0.419 0.000 2.286 17 I HA -0.253 3.917 4.170 0.001 0.000 0.248 17 I C 2.372 178.607 176.117 0.196 0.000 1.115 17 I CA 0.907 62.373 61.300 0.276 0.000 1.392 17 I CB -0.253 37.778 38.000 0.052 0.000 1.065 17 I HN 0.101 nan 8.210 nan 0.000 0.418 18 L N -0.083 121.227 121.223 0.145 0.000 2.131 18 L HA -0.225 4.115 4.340 0.001 0.000 0.210 18 L C 2.442 179.341 176.870 0.048 0.000 1.092 18 L CA 1.305 56.193 54.840 0.081 0.000 0.759 18 L CB -0.413 41.683 42.059 0.062 0.000 0.903 18 L HN 0.326 nan 8.230 nan 0.000 0.435 19 Q N -0.841 119.013 119.800 0.090 0.000 2.378 19 Q HA -0.064 4.276 4.340 0.001 0.000 0.205 19 Q C 1.835 177.718 176.000 -0.194 0.000 0.954 19 Q CA 0.694 56.487 55.803 -0.017 0.000 0.901 19 Q CB 0.439 29.223 28.738 0.076 0.000 0.981 19 Q HN 0.450 nan 8.270 nan 0.000 0.483 20 I N -0.326 120.154 120.570 -0.150 0.000 2.947 20 I HA 0.053 4.223 4.170 0.001 0.000 0.263 20 I C 0.864 176.783 176.117 -0.331 0.000 1.130 20 I CA 0.583 61.650 61.300 -0.388 0.000 1.448 20 I CB -0.323 37.429 38.000 -0.413 0.000 1.222 20 I HN 0.082 nan 8.210 nan 0.000 0.453 21 L N 3.220 124.390 121.223 -0.087 0.000 2.350 21 L HA 0.197 4.537 4.340 0.001 0.000 0.275 21 L C -1.222 175.646 176.870 -0.004 0.000 1.099 21 L CA -1.119 53.713 54.840 -0.013 0.000 0.808 21 L CB 0.712 42.824 42.059 0.087 0.000 1.149 21 L HN -0.026 nan 8.230 nan 0.000 0.442 22 P HA -0.019 nan 4.420 nan 0.000 0.235 22 P C 0.037 177.285 177.300 -0.086 0.000 1.177 22 P CA 0.317 63.350 63.100 -0.112 0.000 0.785 22 P CB 0.165 31.733 31.700 -0.219 0.000 0.885 23 H N 0.804 119.831 119.070 -0.072 0.000 2.897 23 H HA 0.261 4.817 4.556 0.001 0.000 0.347 23 H C 1.093 176.409 175.328 -0.021 0.000 1.068 23 H CA 0.713 56.734 56.048 -0.045 0.000 1.426 23 H CB 0.274 30.009 29.762 -0.046 0.000 1.410 23 H HN -0.052 nan 8.280 nan 0.000 0.597 24 R N 0.953 121.510 120.500 0.094 0.000 2.885 24 R HA 0.196 4.537 4.340 0.001 0.000 0.260 24 R C -0.883 175.478 176.300 0.101 0.000 1.107 24 R CA -1.312 54.843 56.100 0.092 0.000 0.978 24 R CB 0.825 31.165 30.300 0.066 0.000 1.227 24 R HN 0.656 nan 8.270 nan 0.000 0.473 25 Y N 3.824 124.136 120.300 0.021 0.000 2.811 25 Y HA 0.037 4.587 4.550 0.000 0.000 0.334 25 Y C -1.160 174.744 175.900 0.006 0.000 1.247 25 Y CA -0.334 57.775 58.100 0.015 0.000 1.526 25 Y CB 0.567 39.032 38.460 0.009 0.000 1.284 25 Y HN 0.284 nan 8.280 nan 0.000 0.586 26 P HA 0.171 nan 4.420 nan 0.000 0.240 26 P C -0.525 176.562 177.300 -0.356 0.000 1.854 26 P CA 0.120 62.644 63.100 -0.960 0.000 1.081 26 P CB 0.365 31.328 31.700 -1.229 0.000 1.646 27 M N -0.055 119.456 119.600 -0.149 0.000 2.504 27 M HA 0.207 4.688 4.480 0.001 0.000 0.370 27 M C -0.129 176.203 176.300 0.054 0.000 1.110 27 M CA -0.527 54.755 55.300 -0.029 0.000 0.938 27 M CB 0.614 33.225 32.600 0.018 0.000 1.460 27 M HN 0.009 nan 8.290 nan 0.000 0.535 28 L N 2.036 123.285 121.223 0.044 0.000 2.259 28 L HA 0.391 4.731 4.340 0.001 0.000 0.288 28 L C -0.146 176.736 176.870 0.020 0.000 1.051 28 L CA 0.344 55.207 54.840 0.038 0.000 0.824 28 L CB 0.202 42.304 42.059 0.072 0.000 1.206 28 L HN 0.242 nan 8.230 nan 0.000 0.429 29 L N 6.040 127.257 121.223 -0.010 0.000 3.062 29 L HA 0.389 4.729 4.340 0.001 0.000 0.255 29 L C -0.650 176.280 176.870 0.100 0.000 1.274 29 L CA -0.258 54.625 54.840 0.072 0.000 1.047 29 L CB 0.263 42.404 42.059 0.138 0.000 1.402 29 L HN 0.326 nan 8.230 nan 0.000 0.550 30 V N -0.935 118.988 119.914 0.016 0.000 2.525 30 V HA 0.260 4.380 4.120 0.001 0.000 0.299 30 V C -0.125 175.911 176.094 -0.096 0.000 1.034 30 V CA -0.479 61.821 62.300 0.001 0.000 0.863 30 V CB 2.195 33.970 31.823 -0.080 0.000 0.999 30 V HN 0.111 nan 8.190 nan 0.000 0.423 31 D N 2.792 123.078 120.400 -0.190 0.000 2.338 31 D HA 0.165 4.806 4.640 0.001 0.000 0.208 31 D C 0.813 176.912 176.300 -0.334 0.000 0.997 31 D CA 0.551 54.414 54.000 -0.229 0.000 0.880 31 D CB 1.042 41.707 40.800 -0.225 0.000 0.980 31 D HN 0.469 nan 8.370 nan 0.000 0.509 32 R N -0.205 119.961 120.500 -0.556 0.000 2.664 32 R HA 0.472 4.812 4.340 0.001 0.000 0.266 32 R C -1.839 174.181 176.300 -0.466 0.000 1.046 32 R CA -0.518 55.256 56.100 -0.544 0.000 0.885 32 R CB 1.556 31.444 30.300 -0.687 0.000 1.254 32 R HN -0.193 nan 8.270 nan 0.000 0.465 33 I N 2.723 123.089 120.570 -0.340 0.000 2.410 33 I HA 0.208 4.378 4.170 0.001 0.000 0.286 33 I C 1.174 177.203 176.117 -0.146 0.000 1.009 33 I CA -0.501 60.668 61.300 -0.219 0.000 1.111 33 I CB 2.205 40.065 38.000 -0.234 0.000 1.262 33 I HN 0.863 nan 8.210 nan 0.000 0.443 34 T N 1.222 115.734 114.554 -0.070 0.000 3.031 34 T HA 0.148 4.498 4.350 0.001 0.000 0.254 34 T C 0.396 175.077 174.700 -0.032 0.000 1.060 34 T CA 0.255 62.326 62.100 -0.049 0.000 1.135 34 T CB 0.054 68.925 68.868 0.006 0.000 0.896 34 T HN 0.694 nan 8.240 nan 0.000 0.472 35 E N 0.495 120.689 120.200 -0.011 0.000 2.366 35 E HA 0.659 5.010 4.350 0.001 0.000 0.278 35 E C -1.898 174.737 176.600 0.060 0.000 0.923 35 E CA -1.313 55.099 56.400 0.020 0.000 0.761 35 E CB 2.047 31.754 29.700 0.010 0.000 1.231 35 E HN 0.070 nan 8.360 nan 0.000 0.443 36 L N 1.595 122.878 121.223 0.101 0.000 2.588 36 L HA 0.378 4.719 4.340 0.001 0.000 0.263 36 L C -1.855 175.090 176.870 0.124 0.000 0.935 36 L CA -0.333 54.592 54.840 0.142 0.000 0.891 36 L CB 1.871 44.092 42.059 0.270 0.000 1.318 36 L HN 0.723 nan 8.230 nan 0.000 0.409 37 Q N 3.244 123.105 119.800 0.103 0.000 2.309 37 Q HA 0.588 4.928 4.340 0.001 0.000 0.270 37 Q C -0.246 175.805 176.000 0.085 0.000 1.023 37 Q CA -0.408 55.447 55.803 0.087 0.000 0.758 37 Q CB 2.114 30.895 28.738 0.072 0.000 1.247 37 Q HN 0.786 nan 8.270 nan 0.000 0.455 38 A N 3.145 126.011 122.820 0.076 0.000 2.567 38 A HA 0.093 4.414 4.320 0.001 0.000 0.240 38 A C 0.544 178.165 177.584 0.062 0.000 1.053 38 A CA 0.857 52.928 52.037 0.058 0.000 0.755 38 A CB -0.400 18.624 19.000 0.039 0.000 0.978 38 A HN 1.019 nan 8.150 nan 0.000 0.507 39 N N 0.272 119.024 118.700 0.087 0.000 2.863 39 N HA -0.243 4.497 4.740 0.001 0.000 0.245 39 N C 0.827 176.397 175.510 0.100 0.000 1.001 39 N CA 1.770 54.855 53.050 0.059 0.000 0.901 39 N CB -0.754 37.703 38.487 -0.051 0.000 1.124 39 N HN 0.843 nan 8.380 nan 0.000 0.582 40 Q N -0.735 119.135 119.800 0.116 0.000 2.462 40 Q HA 0.213 4.554 4.340 0.001 0.000 0.194 40 Q C -0.113 175.956 176.000 0.115 0.000 0.694 40 Q CA 0.587 56.454 55.803 0.107 0.000 0.873 40 Q CB 0.811 29.599 28.738 0.082 0.000 1.261 40 Q HN 0.380 nan 8.270 nan 0.000 0.531 41 K N -0.556 119.907 120.400 0.105 0.000 2.672 41 K HA 0.609 4.929 4.320 0.001 0.000 0.295 41 K C -1.740 174.912 176.600 0.086 0.000 1.042 41 K CA -0.761 55.587 56.287 0.101 0.000 0.869 41 K CB 1.503 34.061 32.500 0.097 0.000 1.541 41 K HN 0.099 nan 8.250 nan 0.000 0.396 42 I N 0.904 121.517 120.570 0.072 0.000 2.827 42 I HA 0.548 4.718 4.170 0.001 0.000 0.298 42 I C -1.848 174.268 176.117 -0.002 0.000 1.235 42 I CA -1.052 60.275 61.300 0.045 0.000 1.021 42 I CB 2.408 40.437 38.000 0.047 0.000 1.259 42 I HN 0.490 nan 8.210 nan 0.000 0.427 43 V N 6.638 126.521 119.914 -0.051 0.000 2.525 43 V HA 0.912 5.032 4.120 0.001 0.000 0.299 43 V C -0.211 175.829 176.094 -0.090 0.000 1.034 43 V CA -0.142 62.060 62.300 -0.163 0.000 0.863 43 V CB 1.116 32.783 31.823 -0.260 0.000 0.999 43 V HN 0.897 nan 8.190 nan 0.000 0.423 44 A N 4.607 127.407 122.820 -0.034 0.000 2.552 44 A HA 1.088 5.408 4.320 0.001 0.000 0.288 44 A C -1.552 176.077 177.584 0.075 0.000 1.193 44 A CA -0.608 51.431 52.037 0.003 0.000 0.713 44 A CB 2.249 21.226 19.000 -0.039 0.000 1.305 44 A HN 1.492 nan 8.150 nan 0.000 0.424 45 Y N -1.483 118.744 120.300 -0.122 0.000 2.670 45 Y HA 0.806 5.356 4.550 0.001 0.000 0.334 45 Y C -0.987 174.796 175.900 -0.194 0.000 1.185 45 Y CA -1.024 56.905 58.100 -0.285 0.000 1.053 45 Y CB 1.432 39.754 38.460 -0.231 0.000 1.298 45 Y HN 0.728 nan 8.280 nan 0.000 0.459 46 K N 2.377 122.707 120.400 -0.117 0.000 2.507 46 K HA 0.393 4.714 4.320 0.001 0.000 0.251 46 K C -1.581 175.020 176.600 0.001 0.000 0.943 46 K CA -0.725 55.514 56.287 -0.079 0.000 0.794 46 K CB 1.267 33.744 32.500 -0.039 0.000 1.188 46 K HN 0.871 nan 8.250 nan 0.000 0.428 47 N N 3.587 122.328 118.700 0.069 0.000 2.518 47 N HA 0.186 4.927 4.740 0.001 0.000 0.266 47 N C -0.428 175.064 175.510 -0.030 0.000 1.196 47 N CA 0.002 53.088 53.050 0.060 0.000 0.947 47 N CB 0.574 39.124 38.487 0.106 0.000 1.098 47 N HN 0.452 nan 8.380 nan 0.000 0.450 48 I N 1.055 121.595 120.570 -0.050 0.000 2.362 48 I HA 0.265 4.436 4.170 0.001 0.000 0.289 48 I C 0.750 176.906 176.117 0.065 0.000 0.994 48 I CA -0.324 60.952 61.300 -0.039 0.000 1.158 48 I CB 0.875 38.801 38.000 -0.122 0.000 1.315 48 I HN 0.279 nan 8.210 nan 0.000 0.451 49 T N 4.459 119.111 114.554 0.164 0.000 2.906 49 T HA 0.363 4.713 4.350 0.001 0.000 0.295 49 T C 0.552 175.381 174.700 0.215 0.000 1.061 49 T CA -0.387 61.806 62.100 0.155 0.000 1.000 49 T CB 1.042 69.996 68.868 0.142 0.000 1.103 49 T HN 0.360 nan 8.240 nan 0.000 0.486 50 F N 3.335 123.278 119.950 -0.012 0.000 2.365 50 F HA 0.158 4.686 4.527 0.001 0.000 0.300 50 F C 1.731 177.634 175.800 0.172 0.000 1.090 50 F CA 1.165 59.138 58.000 -0.045 0.000 1.408 50 F CB -0.017 38.931 39.000 -0.086 0.000 1.060 50 F HN 0.660 nan 8.300 nan 0.000 0.534 51 N N 1.309 120.121 118.700 0.187 0.000 2.683 51 N HA -0.044 4.696 4.740 0.001 0.000 0.256 51 N C -0.877 174.705 175.510 0.120 0.000 1.270 51 N CA 0.104 53.229 53.050 0.126 0.000 0.954 51 N CB -0.308 38.265 38.487 0.143 0.000 1.289 51 N HN 0.452 nan 8.380 nan 0.000 0.508 52 E N -0.194 120.090 120.200 0.140 0.000 2.210 52 E HA 0.025 4.375 4.350 0.001 0.000 0.266 52 E C -0.215 176.388 176.600 0.006 0.000 0.883 52 E CA -0.667 55.809 56.400 0.127 0.000 0.761 52 E CB 1.752 31.550 29.700 0.164 0.000 1.156 52 E HN 0.103 nan 8.360 nan 0.000 0.412 53 D N 1.880 122.284 120.400 0.006 0.000 2.158 53 D HA -0.175 4.466 4.640 0.001 0.000 0.197 53 D C 1.666 177.880 176.300 -0.143 0.000 0.995 53 D CA 0.920 54.897 54.000 -0.039 0.000 0.846 53 D CB 0.141 40.949 40.800 0.014 0.000 0.941 53 D HN 0.296 nan 8.370 nan 0.000 0.456 54 V N -0.396 119.355 119.914 -0.272 0.000 2.453 54 V HA -0.263 3.857 4.120 0.001 0.000 0.252 54 V C 1.926 177.770 176.094 -0.418 0.000 1.068 54 V CA 1.683 63.728 62.300 -0.425 0.000 1.070 54 V CB -0.636 30.798 31.823 -0.647 0.000 0.664 54 V HN 0.239 nan 8.190 nan 0.000 0.461 55 F N 0.139 120.005 119.950 -0.139 0.000 2.604 55 F HA -0.026 4.501 4.527 0.001 0.000 0.298 55 F C 2.267 177.986 175.800 -0.134 0.000 1.131 55 F CA 0.926 58.837 58.000 -0.149 0.000 1.457 55 F CB -0.405 38.434 39.000 -0.269 0.000 1.095 55 F HN 0.242 nan 8.300 nan 0.000 0.574 56 N N 0.328 119.025 118.700 -0.005 0.000 2.223 56 N HA -0.103 4.637 4.740 0.001 0.000 0.185 56 N C 1.998 177.533 175.510 0.040 0.000 1.016 56 N CA 1.474 54.535 53.050 0.019 0.000 0.863 56 N CB -0.431 38.056 38.487 -0.001 0.000 0.983 56 N HN 0.338 nan 8.380 nan 0.000 0.429 57 G N -2.096 106.701 108.800 -0.004 0.000 3.324 57 G HA2 0.011 3.971 3.960 0.001 0.000 0.251 57 G HA3 0.011 3.971 3.960 0.001 0.000 0.251 57 G C -0.210 174.637 174.900 -0.088 0.000 1.072 57 G CA -0.111 44.986 45.100 -0.005 0.000 0.787 57 G HN 0.325 nan 8.290 nan 0.000 0.537 58 H N -0.507 118.396 119.070 -0.279 0.000 2.490 58 H HA 0.544 5.100 4.556 0.000 0.000 0.230 58 H C -1.425 173.712 175.328 -0.318 0.000 1.417 58 H CA -0.589 55.008 56.048 -0.752 0.000 1.449 58 H CB -0.088 29.229 29.762 -0.742 0.000 1.649 58 H HN 0.022 nan 8.280 nan 0.000 0.519 59 F N 1.490 121.500 119.950 0.100 0.000 2.611 59 F HA 0.469 4.996 4.527 0.000 0.000 0.324 59 F C -2.144 173.707 175.800 0.086 0.000 1.061 59 F CA -2.824 55.182 58.000 0.010 0.000 0.954 59 F CB 1.387 40.328 39.000 -0.098 0.000 1.301 59 F HN 0.259 nan 8.300 nan 0.000 0.482 60 P HA 0.060 nan 4.420 nan 0.000 0.261 60 P C -0.274 177.133 177.300 0.179 0.000 1.183 60 P CA 1.006 64.223 63.100 0.194 0.000 0.761 60 P CB 0.104 31.891 31.700 0.145 0.000 0.785 61 N N 0.382 119.190 118.700 0.180 0.000 2.900 61 N HA -0.203 4.538 4.740 0.001 0.000 0.240 61 N C 0.089 175.676 175.510 0.128 0.000 0.953 61 N CA 0.761 53.889 53.050 0.130 0.000 0.950 61 N CB -0.409 38.127 38.487 0.081 0.000 1.102 61 N HN 0.374 nan 8.380 nan 0.000 0.593 62 K N 0.342 120.854 120.400 0.187 0.000 2.950 62 K HA 0.222 4.543 4.320 0.001 0.000 0.199 62 K C -2.919 173.836 176.600 0.259 0.000 1.144 62 K CA -1.356 55.041 56.287 0.183 0.000 0.983 62 K CB 1.079 33.674 32.500 0.157 0.000 1.187 62 K HN 0.002 nan 8.250 nan 0.000 0.595 63 P HA 0.150 nan 4.420 nan 0.000 0.269 63 P C -0.265 177.190 177.300 0.258 0.000 1.252 63 P CA -0.170 63.062 63.100 0.219 0.000 0.780 63 P CB 0.500 32.145 31.700 -0.092 0.000 0.829 64 I N 4.708 125.584 120.570 0.509 0.000 2.466 64 I HA 0.265 4.435 4.170 0.001 0.000 0.289 64 I C 0.112 176.647 176.117 0.697 0.000 1.026 64 I CA -1.122 60.484 61.300 0.509 0.000 1.078 64 I CB 1.350 39.592 38.000 0.403 0.000 1.249 64 I HN 0.206 nan 8.210 nan 0.000 0.429 65 F N 8.273 128.489 119.950 0.443 0.000 2.472 65 F HA 0.356 4.884 4.527 0.001 0.000 0.364 65 F C -1.810 173.944 175.800 -0.076 0.000 1.090 65 F CA -1.868 56.232 58.000 0.167 0.000 1.188 65 F CB 0.574 39.695 39.000 0.202 0.000 1.105 65 F HN 0.256 nan 8.300 nan 0.000 0.536 66 P HA -0.004 nan 4.420 nan 0.000 0.260 66 P C 0.712 177.711 177.300 -0.501 0.000 1.172 66 P CA 0.660 63.270 63.100 -0.817 0.000 0.760 66 P CB 0.657 31.741 31.700 -1.028 0.000 0.773 67 G N 3.142 111.651 108.800 -0.486 0.000 2.469 67 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 67 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 67 G C 1.353 176.190 174.900 -0.106 0.000 1.150 67 G CA 1.085 45.790 45.100 -0.658 0.000 0.763 67 G HN 0.493 nan 8.290 nan 0.000 0.561 68 V N -0.929 118.917 119.914 -0.114 0.000 2.594 68 V HA -0.004 4.116 4.120 0.001 0.000 0.253 68 V C 2.594 178.683 176.094 -0.008 0.000 1.069 68 V CA 1.403 63.715 62.300 0.021 0.000 1.082 68 V CB -0.484 31.311 31.823 -0.047 0.000 0.680 68 V HN 0.344 nan 8.190 nan 0.000 0.469 69 L N -0.632 120.498 121.223 -0.155 0.000 2.179 69 L HA 0.053 4.393 4.340 0.001 0.000 0.208 69 L C 2.619 179.596 176.870 0.178 0.000 1.096 69 L CA 1.327 56.091 54.840 -0.127 0.000 0.779 69 L CB -0.380 41.327 42.059 -0.587 0.000 0.922 69 L HN 0.268 nan 8.230 nan 0.000 0.443 70 I N -0.621 120.118 120.570 0.282 0.000 2.226 70 I HA -0.262 3.909 4.170 0.001 0.000 0.245 70 I C 2.481 178.801 176.117 0.337 0.000 1.100 70 I CA 1.071 62.652 61.300 0.468 0.000 1.374 70 I CB -0.278 38.001 38.000 0.465 0.000 1.057 70 I HN 0.013 nan 8.210 nan 0.000 0.413 71 V N 0.793 120.878 119.914 0.285 0.000 2.295 71 V HA -0.288 3.832 4.120 0.001 0.000 0.246 71 V C 2.547 178.767 176.094 0.210 0.000 1.049 71 V CA 2.203 64.639 62.300 0.227 0.000 1.024 71 V CB -0.653 31.287 31.823 0.196 0.000 0.648 71 V HN 0.434 nan 8.190 nan 0.000 0.447 72 E N 1.115 121.437 120.200 0.203 0.000 2.085 72 E HA -0.160 4.191 4.350 0.001 0.000 0.194 72 E C 2.177 178.758 176.600 -0.033 0.000 0.994 72 E CA 1.784 58.293 56.400 0.181 0.000 0.801 72 E CB -0.859 28.922 29.700 0.135 0.000 0.743 72 E HN 0.478 nan 8.360 nan 0.000 0.453 73 G N 0.037 108.790 108.800 -0.078 0.000 2.422 73 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 73 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 73 G C 1.619 175.905 174.900 -1.024 0.000 1.146 73 G CA 1.031 45.864 45.100 -0.445 0.000 0.769 73 G HN 0.276 nan 8.290 nan 0.000 0.547 74 M N 0.750 119.942 119.600 -0.680 0.000 2.175 74 M HA 0.066 4.547 4.480 0.001 0.000 0.264 74 M C 3.023 179.176 176.300 -0.245 0.000 1.063 74 M CA 1.290 56.319 55.300 -0.451 0.000 1.119 74 M CB -0.146 32.422 32.600 -0.053 0.000 1.377 74 M HN 0.296 nan 8.290 nan 0.000 0.415 75 A N 0.103 122.836 122.820 -0.146 0.000 1.902 75 A HA -0.203 4.118 4.320 0.001 0.000 0.217 75 A C 2.008 179.421 177.584 -0.286 0.000 1.181 75 A CA 1.515 53.438 52.037 -0.192 0.000 0.623 75 A CB -0.674 18.100 19.000 -0.376 0.000 0.818 75 A HN 0.558 nan 8.150 nan 0.000 0.443 76 Q N -0.321 119.279 119.800 -0.333 0.000 2.124 76 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 76 Q C 2.427 178.289 176.000 -0.229 0.000 0.977 76 Q CA 1.605 57.199 55.803 -0.348 0.000 0.850 76 Q CB -0.198 28.263 28.738 -0.461 0.000 0.901 76 Q HN 0.647 nan 8.270 nan 0.000 0.429 77 S N 0.423 115.971 115.700 -0.255 0.000 2.356 77 S HA -0.128 4.342 4.470 0.001 0.000 0.223 77 S C 1.975 176.538 174.600 -0.061 0.000 1.032 77 S CA 1.183 59.289 58.200 -0.156 0.000 1.005 77 S CB -0.599 62.501 63.200 -0.167 0.000 0.867 77 S HN 0.640 nan 8.310 nan 0.000 0.449 78 G N 1.120 109.872 108.800 -0.080 0.000 2.422 78 G HA2 -0.072 3.889 3.960 0.001 0.000 0.218 78 G HA3 -0.072 3.889 3.960 0.001 0.000 0.218 78 G C 1.430 176.275 174.900 -0.093 0.000 1.146 78 G CA 0.963 46.038 45.100 -0.041 0.000 0.769 78 G HN 0.564 nan 8.290 nan 0.000 0.547 79 G N 0.225 108.953 108.800 -0.120 0.000 2.422 79 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 79 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 79 G C 1.597 176.431 174.900 -0.110 0.000 1.146 79 G CA 0.797 45.810 45.100 -0.145 0.000 0.769 79 G HN 0.379 nan 8.290 nan 0.000 0.547 80 F N 0.613 120.445 119.950 -0.196 0.000 2.134 80 F HA 0.004 4.532 4.527 0.000 0.000 0.299 80 F C 2.314 178.011 175.800 -0.172 0.000 1.097 80 F CA 1.227 59.123 58.000 -0.175 0.000 1.264 80 F CB -0.099 38.783 39.000 -0.198 0.000 1.001 80 F HN 0.124 nan 8.300 nan 0.000 0.479 81 L N 0.779 122.039 121.223 0.062 0.000 2.017 81 L HA -0.081 4.259 4.340 0.001 0.000 0.208 81 L C 2.446 179.088 176.870 -0.380 0.000 1.073 81 L CA 2.138 56.943 54.840 -0.059 0.000 0.745 81 L CB -1.433 40.617 42.059 -0.014 0.000 0.894 81 L HN 0.153 nan 8.230 nan 0.000 0.432 82 A N -0.848 121.591 122.820 -0.635 0.000 1.865 82 A HA -0.276 4.044 4.320 0.001 0.000 0.217 82 A C 2.305 179.353 177.584 -0.893 0.000 1.191 82 A CA 2.011 53.180 52.037 -1.447 0.000 0.623 82 A CB -1.317 16.839 19.000 -1.406 0.000 0.826 82 A HN 0.549 nan 8.150 nan 0.000 0.444 83 F N 1.870 121.499 119.950 -0.535 0.000 2.069 83 F HA -0.223 4.304 4.527 0.001 0.000 0.298 83 F C 2.817 178.512 175.800 -0.176 0.000 1.113 83 F CA 2.755 60.622 58.000 -0.221 0.000 1.214 83 F CB -0.678 38.162 39.000 -0.267 0.000 0.978 83 F HN 0.347 nan 8.300 nan 0.000 0.474 84 T N -2.821 111.604 114.554 -0.215 0.000 2.881 84 T HA -0.150 4.200 4.350 0.001 0.000 0.270 84 T C 2.098 176.675 174.700 -0.205 0.000 1.068 84 T CA 1.413 63.387 62.100 -0.210 0.000 1.131 84 T CB -0.842 67.876 68.868 -0.251 0.000 0.871 84 T HN 0.248 nan 8.240 nan 0.000 0.479 85 S N 1.131 116.672 115.700 -0.264 0.000 2.423 85 S HA 0.188 4.658 4.470 0.001 0.000 0.231 85 S C 1.791 176.261 174.600 -0.217 0.000 1.014 85 S CA 0.775 58.871 58.200 -0.174 0.000 0.965 85 S CB -0.334 62.797 63.200 -0.116 0.000 0.785 85 S HN 0.466 nan 8.310 nan 0.000 0.495 86 L N -1.483 119.493 121.223 -0.413 0.000 2.357 86 L HA 0.190 4.530 4.340 0.001 0.000 0.211 86 L C 1.509 177.853 176.870 -0.876 0.000 1.075 86 L CA 0.473 54.893 54.840 -0.701 0.000 0.830 86 L CB 0.018 41.402 42.059 -1.125 0.000 0.996 86 L HN 0.410 nan 8.230 nan 0.000 0.467 87 W N 0.194 121.188 121.300 -0.510 0.000 2.534 87 W HA 0.413 5.074 4.660 0.001 0.000 0.339 87 W C 0.986 177.349 176.519 -0.260 0.000 0.961 87 W CA 0.482 57.569 57.345 -0.431 0.000 1.545 87 W CB 0.028 29.077 29.460 -0.685 0.000 1.104 87 W HN 0.166 nan 8.180 nan 0.000 0.538 88 G N 2.007 110.780 108.800 -0.046 0.000 2.697 88 G HA2 -0.347 3.613 3.960 0.001 0.000 0.240 88 G HA3 -0.347 3.613 3.960 0.001 0.000 0.240 88 G C -0.796 174.205 174.900 0.168 0.000 1.346 88 G CA -0.391 44.757 45.100 0.080 0.000 0.887 88 G HN 0.098 nan 8.290 nan 0.000 0.569 89 F N 2.475 122.501 119.950 0.127 0.000 2.651 89 F HA 0.455 4.983 4.527 0.001 0.000 0.347 89 F C 0.462 176.362 175.800 0.167 0.000 1.284 89 F CA -0.056 58.040 58.000 0.160 0.000 1.175 89 F CB 0.238 39.391 39.000 0.254 0.000 1.542 89 F HN 0.357 nan 8.300 nan 0.000 0.661 90 D N 7.344 127.706 120.400 -0.062 0.000 2.432 90 D HA 0.268 4.908 4.640 0.001 0.000 0.265 90 D C -2.063 174.124 176.300 -0.189 0.000 1.160 90 D CA -2.184 51.790 54.000 -0.044 0.000 0.911 90 D CB 1.603 42.460 40.800 0.095 0.000 1.052 90 D HN 0.192 nan 8.370 nan 0.000 0.508 91 P HA -0.128 nan 4.420 nan 0.000 0.215 91 P C 1.174 178.335 177.300 -0.232 0.000 1.153 91 P CA 0.896 63.786 63.100 -0.349 0.000 0.853 91 P CB 0.563 32.111 31.700 -0.253 0.000 0.788 92 E N -0.576 119.535 120.200 -0.147 0.000 2.077 92 E HA -0.131 4.220 4.350 0.001 0.000 0.193 92 E C 2.107 178.613 176.600 -0.158 0.000 0.989 92 E CA 1.089 57.415 56.400 -0.123 0.000 0.800 92 E CB -0.847 28.809 29.700 -0.073 0.000 0.746 92 E HN 0.351 nan 8.360 nan 0.000 0.452 93 I N 0.648 121.122 120.570 -0.160 0.000 2.617 93 I HA -0.126 4.044 4.170 0.001 0.000 0.256 93 I C 2.277 178.230 176.117 -0.274 0.000 1.167 93 I CA 0.613 61.773 61.300 -0.234 0.000 1.469 93 I CB -0.237 37.538 38.000 -0.374 0.000 1.098 93 I HN -0.029 nan 8.210 nan 0.000 0.436 94 A N 0.847 123.449 122.820 -0.363 0.000 1.972 94 A HA -0.256 4.064 4.320 0.001 0.000 0.219 94 A C 2.295 179.565 177.584 -0.522 0.000 1.169 94 A CA 1.617 53.138 52.037 -0.860 0.000 0.635 94 A CB -0.465 17.902 19.000 -1.055 0.000 0.810 94 A HN 0.329 nan 8.150 nan 0.000 0.446 95 K N -0.187 120.004 120.400 -0.348 0.000 2.442 95 K HA -0.091 4.230 4.320 0.001 0.000 0.198 95 K C 1.391 177.861 176.600 -0.215 0.000 1.042 95 K CA 1.551 57.689 56.287 -0.249 0.000 0.958 95 K CB -0.119 32.270 32.500 -0.184 0.000 0.766 95 K HN 0.636 nan 8.250 nan 0.000 0.474 96 T N -2.509 111.904 114.554 -0.235 0.000 3.044 96 T HA 0.240 4.591 4.350 0.001 0.000 0.260 96 T C 0.276 174.855 174.700 -0.203 0.000 1.019 96 T CA -0.583 61.403 62.100 -0.190 0.000 0.921 96 T CB 0.351 69.117 68.868 -0.171 0.000 1.053 96 T HN -0.164 nan 8.240 nan 0.000 0.533 97 K N 1.051 121.295 120.400 -0.260 0.000 2.295 97 K HA 0.677 4.997 4.320 0.001 0.000 0.239 97 K C -1.187 175.244 176.600 -0.280 0.000 0.991 97 K CA -1.078 55.066 56.287 -0.239 0.000 0.845 97 K CB 2.203 34.577 32.500 -0.210 0.000 1.197 97 K HN 0.154 nan 8.250 nan 0.000 0.441 98 I N 1.389 121.779 120.570 -0.300 0.000 2.680 98 I HA 0.199 4.369 4.170 0.001 0.000 0.291 98 I C -1.384 174.431 176.117 -0.505 0.000 1.244 98 I CA -0.747 60.297 61.300 -0.428 0.000 1.042 98 I CB 2.108 39.790 38.000 -0.529 0.000 1.277 98 I HN 0.176 nan 8.210 nan 0.000 0.423 99 V N 8.379 128.052 119.914 -0.401 0.000 2.481 99 V HA 0.444 4.564 4.120 0.001 0.000 0.286 99 V C -0.706 175.212 176.094 -0.294 0.000 1.042 99 V CA -0.248 61.882 62.300 -0.283 0.000 0.928 99 V CB 1.460 33.184 31.823 -0.165 0.000 0.986 99 V HN 0.563 nan 8.190 nan 0.000 0.462 100 Y N 2.660 122.947 120.300 -0.022 0.000 2.485 100 Y HA 0.495 5.045 4.550 0.001 0.000 0.345 100 Y C -0.035 175.896 175.900 0.052 0.000 0.998 100 Y CA -0.984 57.119 58.100 0.005 0.000 1.059 100 Y CB 2.118 40.607 38.460 0.047 0.000 1.234 100 Y HN 0.477 nan 8.280 nan 0.000 0.461 101 F N 3.123 123.211 119.950 0.230 0.000 2.495 101 F HA 0.073 4.600 4.527 0.000 0.000 0.365 101 F C 1.005 176.870 175.800 0.109 0.000 1.090 101 F CA 0.259 58.338 58.000 0.132 0.000 1.235 101 F CB 0.768 39.822 39.000 0.090 0.000 1.119 101 F HN 0.588 nan 8.300 nan 0.000 0.562 102 M N 1.250 121.051 119.600 0.335 0.000 2.906 102 M HA 0.094 4.574 4.480 0.001 0.000 0.252 102 M C 0.269 176.647 176.300 0.131 0.000 1.359 102 M CA 0.557 55.973 55.300 0.193 0.000 1.239 102 M CB 0.590 33.288 32.600 0.165 0.000 1.229 102 M HN 0.629 nan 8.290 nan 0.000 0.547 103 T N -1.069 113.569 114.554 0.140 0.000 2.864 103 T HA 0.745 5.095 4.350 0.001 0.000 0.299 103 T C -0.838 173.886 174.700 0.040 0.000 1.166 103 T CA -0.807 61.328 62.100 0.057 0.000 1.007 103 T CB 2.386 71.285 68.868 0.051 0.000 1.219 103 T HN 0.099 nan 8.240 nan 0.000 0.506 104 I N 0.987 121.535 120.570 -0.037 0.000 2.607 104 I HA 0.547 4.718 4.170 0.001 0.000 0.290 104 I C -1.527 174.564 176.117 -0.044 0.000 1.129 104 I CA -0.668 60.597 61.300 -0.059 0.000 1.042 104 I CB 2.358 40.238 38.000 -0.201 0.000 1.242 104 I HN 0.763 nan 8.210 nan 0.000 0.421 105 D N 4.277 124.664 120.400 -0.022 0.000 2.583 105 D HA 0.393 5.034 4.640 0.001 0.000 0.248 105 D C -1.042 175.238 176.300 -0.034 0.000 1.209 105 D CA -0.669 53.315 54.000 -0.027 0.000 0.848 105 D CB 1.581 42.377 40.800 -0.007 0.000 1.431 105 D HN 0.359 nan 8.370 nan 0.000 0.436 106 K N -0.473 119.901 120.400 -0.043 0.000 3.077 106 K HA -0.140 4.180 4.320 0.001 0.000 0.264 106 K C -0.834 175.714 176.600 -0.088 0.000 1.008 106 K CA 0.087 56.343 56.287 -0.051 0.000 0.740 106 K CB -1.580 30.905 32.500 -0.025 0.000 1.273 106 K HN 0.140 nan 8.250 nan 0.000 0.477 107 V N 1.193 121.022 119.914 -0.141 0.000 2.498 107 V HA 0.236 4.356 4.120 0.001 0.000 0.279 107 V C 0.470 176.349 176.094 -0.359 0.000 1.048 107 V CA -0.029 62.113 62.300 -0.263 0.000 0.967 107 V CB 1.424 33.053 31.823 -0.324 0.000 0.988 107 V HN 0.205 nan 8.190 nan 0.000 0.473 108 K N 4.622 124.785 120.400 -0.394 0.000 2.482 108 K HA 0.518 4.839 4.320 0.001 0.000 0.251 108 K C -1.722 174.690 176.600 -0.314 0.000 0.936 108 K CA -0.555 55.544 56.287 -0.313 0.000 0.791 108 K CB 1.620 34.053 32.500 -0.112 0.000 1.213 108 K HN 0.505 nan 8.250 nan 0.000 0.428 109 F N 3.702 123.688 119.950 0.060 0.000 2.404 109 F HA 0.424 4.952 4.527 0.001 0.000 0.354 109 F C 1.421 177.260 175.800 0.066 0.000 1.122 109 F CA -0.636 57.408 58.000 0.074 0.000 1.080 109 F CB 1.507 40.557 39.000 0.084 0.000 1.131 109 F HN 0.467 nan 8.300 nan 0.000 0.471 110 R N 2.487 123.130 120.500 0.239 0.000 2.221 110 R HA 0.410 4.750 4.340 0.001 0.000 0.195 110 R C -0.243 176.138 176.300 0.135 0.000 0.956 110 R CA 0.445 56.635 56.100 0.150 0.000 1.064 110 R CB 0.739 31.100 30.300 0.101 0.000 1.049 110 R HN 0.486 nan 8.270 nan 0.000 0.534 111 I N 2.326 122.986 120.570 0.150 0.000 2.656 111 I HA 0.284 4.454 4.170 0.001 0.000 0.292 111 I C -2.473 173.723 176.117 0.131 0.000 1.144 111 I CA -2.568 58.803 61.300 0.118 0.000 1.038 111 I CB 2.737 40.791 38.000 0.090 0.000 1.244 111 I HN -0.140 nan 8.210 nan 0.000 0.420 112 P HA 0.139 nan 4.420 nan 0.000 0.271 112 P C -0.707 176.675 177.300 0.137 0.000 1.216 112 P CA -0.125 63.052 63.100 0.129 0.000 0.776 112 P CB 1.257 33.031 31.700 0.123 0.000 0.881 113 V N 3.593 123.615 119.914 0.181 0.000 2.439 113 V HA 0.463 4.583 4.120 0.001 0.000 0.282 113 V C 0.925 177.151 176.094 0.219 0.000 1.039 113 V CA 0.019 62.428 62.300 0.180 0.000 0.913 113 V CB 1.185 33.140 31.823 0.221 0.000 0.983 113 V HN 0.879 nan 8.190 nan 0.000 0.460 114 T N 3.192 117.822 114.554 0.126 0.000 2.865 114 T HA 0.629 4.980 4.350 0.001 0.000 0.294 114 T C -3.124 171.571 174.700 -0.009 0.000 1.119 114 T CA -2.568 59.575 62.100 0.072 0.000 1.007 114 T CB 2.128 71.017 68.868 0.035 0.000 1.225 114 T HN 0.327 nan 8.240 nan 0.000 0.515 115 P HA 0.303 nan 4.420 nan 0.000 0.264 115 P C 1.121 178.400 177.300 -0.036 0.000 1.183 115 P CA 1.681 64.721 63.100 -0.100 0.000 0.763 115 P CB 0.153 31.771 31.700 -0.137 0.000 0.807 116 G N 1.728 110.521 108.800 -0.013 0.000 2.254 116 G HA2 -0.172 3.789 3.960 0.001 0.000 0.225 116 G HA3 -0.172 3.789 3.960 0.001 0.000 0.225 116 G C -0.027 174.860 174.900 -0.022 0.000 1.003 116 G CA -0.338 44.754 45.100 -0.014 0.000 0.622 116 G HN 0.501 nan 8.290 nan 0.000 0.507 117 D N 0.285 120.670 120.400 -0.026 0.000 2.341 117 D HA 0.488 5.128 4.640 0.001 0.000 0.245 117 D C 0.668 176.930 176.300 -0.063 0.000 1.106 117 D CA -0.127 53.849 54.000 -0.040 0.000 0.905 117 D CB 0.914 41.696 40.800 -0.031 0.000 1.202 117 D HN 0.378 nan 8.370 nan 0.000 0.426 118 R N 2.416 122.866 120.500 -0.084 0.000 2.278 118 R HA 0.239 4.580 4.340 0.001 0.000 0.322 118 R C -0.903 175.321 176.300 -0.126 0.000 1.058 118 R CA -0.802 55.230 56.100 -0.114 0.000 0.991 118 R CB 0.044 30.223 30.300 -0.203 0.000 1.140 118 R HN 0.186 nan 8.270 nan 0.000 0.518 119 L N 4.201 125.332 121.223 -0.153 0.000 2.433 119 L HA 0.168 4.508 4.340 0.001 0.000 0.284 119 L C -0.217 176.425 176.870 -0.380 0.000 1.120 119 L CA 0.588 55.282 54.840 -0.243 0.000 0.879 119 L CB 0.587 42.453 42.059 -0.322 0.000 1.232 119 L HN 0.585 nan 8.230 nan 0.000 0.454 120 E N 4.417 124.485 120.200 -0.220 0.000 2.200 120 E HA 0.201 4.551 4.350 0.001 0.000 0.283 120 E C -1.382 175.187 176.600 -0.052 0.000 1.015 120 E CA -0.537 55.778 56.400 -0.142 0.000 0.819 120 E CB 0.545 30.265 29.700 0.034 0.000 1.081 120 E HN 0.577 nan 8.360 nan 0.000 0.397 121 Y N 3.061 123.431 120.300 0.117 0.000 2.320 121 Y HA 0.268 4.819 4.550 0.001 0.000 0.334 121 Y C 0.150 176.062 175.900 0.020 0.000 1.055 121 Y CA -0.812 57.355 58.100 0.113 0.000 1.143 121 Y CB 1.177 39.666 38.460 0.047 0.000 1.193 121 Y HN 0.442 nan 8.280 nan 0.000 0.477 122 H N 4.994 124.194 119.070 0.215 0.000 2.887 122 H HA 0.302 4.859 4.556 0.001 0.000 0.300 122 H C -1.164 174.238 175.328 0.124 0.000 1.038 122 H CA -0.589 55.541 56.048 0.137 0.000 1.352 122 H CB 1.190 31.012 29.762 0.100 0.000 1.473 122 H HN 0.379 nan 8.280 nan 0.000 0.503 123 L N 3.059 124.389 121.223 0.178 0.000 2.346 123 L HA 0.368 4.708 4.340 0.001 0.000 0.276 123 L C 0.374 177.323 176.870 0.132 0.000 1.006 123 L CA -0.601 54.324 54.840 0.143 0.000 0.817 123 L CB 2.051 44.172 42.059 0.103 0.000 1.272 123 L HN 0.557 nan 8.230 nan 0.000 0.421 124 E N 2.012 122.291 120.200 0.131 0.000 2.256 124 E HA 0.402 4.752 4.350 0.001 0.000 0.267 124 E C -0.937 175.746 176.600 0.139 0.000 0.892 124 E CA -0.841 55.634 56.400 0.125 0.000 0.775 124 E CB 3.164 32.929 29.700 0.109 0.000 1.207 124 E HN 0.151 nan 8.360 nan 0.000 0.420 125 V N 3.890 123.897 119.914 0.154 0.000 2.389 125 V HA 0.053 4.173 4.120 0.001 0.000 0.264 125 V C 1.396 177.567 176.094 0.128 0.000 1.049 125 V CA 0.173 62.585 62.300 0.187 0.000 0.932 125 V CB 0.132 32.094 31.823 0.232 0.000 1.011 125 V HN 0.603 nan 8.190 nan 0.000 0.475 126 L N 3.512 124.801 121.223 0.110 0.000 2.249 126 L HA 0.292 4.632 4.340 0.001 0.000 0.207 126 L C 0.999 177.887 176.870 0.030 0.000 1.090 126 L CA 0.810 55.689 54.840 0.066 0.000 0.802 126 L CB 0.029 42.125 42.059 0.061 0.000 0.947 126 L HN 0.564 nan 8.230 nan 0.000 0.453 127 K N -0.137 120.275 120.400 0.020 0.000 2.583 127 K HA 0.316 4.637 4.320 0.001 0.000 0.260 127 K C -1.764 174.747 176.600 -0.148 0.000 0.931 127 K CA -0.592 55.652 56.287 -0.072 0.000 0.849 127 K CB 1.629 34.087 32.500 -0.070 0.000 1.347 127 K HN 0.156 nan 8.250 nan 0.000 0.425 128 H N 0.920 119.734 119.070 -0.427 0.000 2.954 128 H HA 0.545 5.102 4.556 0.001 0.000 0.361 128 H C -1.675 173.295 175.328 -0.597 0.000 1.122 128 H CA -0.897 54.656 56.048 -0.825 0.000 1.217 128 H CB 1.934 30.663 29.762 -1.721 0.000 1.776 128 H HN 0.293 nan 8.280 nan 0.000 0.533 129 K N 3.644 123.752 120.400 -0.487 0.000 2.716 129 K HA 0.401 4.722 4.320 0.001 0.000 0.249 129 K C 0.425 176.936 176.600 -0.148 0.000 1.004 129 K CA 0.453 56.556 56.287 -0.308 0.000 0.968 129 K CB 1.203 33.570 32.500 -0.222 0.000 1.214 129 K HN 1.192 nan 8.250 nan 0.000 0.476 130 G N 3.850 112.605 108.800 -0.076 0.000 2.561 130 G HA2 -0.339 3.621 3.960 0.001 0.000 0.289 130 G HA3 -0.339 3.621 3.960 0.001 0.000 0.289 130 G C 0.704 175.714 174.900 0.184 0.000 1.169 130 G CA 0.389 45.509 45.100 0.033 0.000 0.980 130 G HN 0.497 nan 8.290 nan 0.000 0.550 131 M N 0.558 120.281 119.600 0.205 0.000 2.556 131 M HA 0.302 4.782 4.480 0.001 0.000 0.245 131 M C 0.981 177.527 176.300 0.409 0.000 1.128 131 M CA 0.652 56.148 55.300 0.326 0.000 1.069 131 M CB -0.395 32.344 32.600 0.232 0.000 1.469 131 M HN 0.305 nan 8.290 nan 0.000 0.494 132 I N 0.263 120.986 120.570 0.256 0.000 2.312 132 I HA 0.146 4.316 4.170 0.001 0.000 0.291 132 I C -1.099 175.097 176.117 0.133 0.000 1.031 132 I CA -0.327 61.100 61.300 0.211 0.000 1.293 132 I CB -0.100 37.948 38.000 0.081 0.000 1.403 132 I HN 0.171 nan 8.210 nan 0.000 0.484 133 W N 5.200 126.548 121.300 0.079 0.000 2.656 133 W HA 0.514 5.174 4.660 0.001 0.000 0.327 133 W C -0.204 176.363 176.519 0.081 0.000 1.041 133 W CA -0.508 56.889 57.345 0.087 0.000 1.229 133 W CB 1.195 30.694 29.460 0.066 0.000 1.397 133 W HN 0.355 nan 8.180 nan 0.000 0.479 134 Q N 2.682 122.618 119.800 0.227 0.000 2.341 134 Q HA 0.567 4.908 4.340 0.001 0.000 0.268 134 Q C -0.390 175.721 176.000 0.184 0.000 1.013 134 Q CA -0.803 55.103 55.803 0.171 0.000 0.798 134 Q CB 2.196 30.990 28.738 0.093 0.000 1.253 134 Q HN 0.442 nan 8.270 nan 0.000 0.457 135 V N -0.936 119.087 119.914 0.182 0.000 3.046 135 V HA 1.059 5.179 4.120 0.001 0.000 0.316 135 V C -0.180 175.991 176.094 0.128 0.000 1.104 135 V CA -0.698 61.700 62.300 0.164 0.000 1.006 135 V CB 1.961 33.885 31.823 0.167 0.000 1.058 135 V HN 0.722 nan 8.190 nan 0.000 0.440 136 G N -0.731 108.139 108.800 0.116 0.000 2.720 136 G HA2 0.905 4.866 3.960 0.001 0.000 0.295 136 G HA3 0.905 4.866 3.960 0.001 0.000 0.295 136 G C -0.460 174.504 174.900 0.106 0.000 1.437 136 G CA 0.077 45.236 45.100 0.099 0.000 0.886 136 G HN 1.804 nan 8.290 nan 0.000 0.509 137 G N -0.983 107.879 108.800 0.103 0.000 2.452 137 G HA2 0.800 4.760 3.960 0.001 0.000 0.224 137 G HA3 0.800 4.760 3.960 0.001 0.000 0.224 137 G C -0.462 174.509 174.900 0.118 0.000 1.208 137 G CA 1.095 46.268 45.100 0.121 0.000 0.946 137 G HN 1.899 nan 8.290 nan 0.000 0.481 138 T N -2.539 112.109 114.554 0.157 0.000 2.816 138 T HA 0.857 5.208 4.350 0.001 0.000 0.299 138 T C -0.593 174.247 174.700 0.233 0.000 1.230 138 T CA 0.188 62.374 62.100 0.144 0.000 1.007 138 T CB 1.636 70.539 68.868 0.057 0.000 1.289 138 T HN 2.153 nan 8.240 nan 0.000 0.508 139 A N 1.003 123.954 122.820 0.219 0.000 2.318 139 A HA 0.765 5.085 4.320 0.001 0.000 0.324 139 A C -0.492 177.176 177.584 0.141 0.000 1.170 139 A CA -0.742 51.448 52.037 0.254 0.000 0.810 139 A CB 1.045 20.229 19.000 0.307 0.000 1.198 139 A HN 0.792 nan 8.150 nan 0.000 0.484 140 Q N 0.589 120.454 119.800 0.109 0.000 2.394 140 Q HA 0.652 4.993 4.340 0.001 0.000 0.273 140 Q C -1.468 174.543 176.000 0.018 0.000 1.089 140 Q CA -0.851 54.978 55.803 0.043 0.000 0.812 140 Q CB 2.980 31.707 28.738 -0.018 0.000 1.353 140 Q HN 0.484 nan 8.270 nan 0.000 0.438 141 V N 1.884 121.802 119.914 0.007 0.000 2.483 141 V HA 0.137 4.257 4.120 0.001 0.000 0.297 141 V C -0.458 175.626 176.094 -0.016 0.000 1.027 141 V CA -0.471 61.821 62.300 -0.013 0.000 0.855 141 V CB 1.567 33.389 31.823 -0.002 0.000 0.995 141 V HN 0.972 nan 8.190 nan 0.000 0.424 142 D N 4.442 124.824 120.400 -0.031 0.000 2.704 142 D HA -0.173 4.468 4.640 0.001 0.000 0.232 142 D C 1.296 177.584 176.300 -0.019 0.000 1.183 142 D CA 2.027 56.009 54.000 -0.029 0.000 0.647 142 D CB -0.946 39.838 40.800 -0.026 0.000 1.013 142 D HN 1.501 nan 8.370 nan 0.000 0.415 143 G N -0.229 108.560 108.800 -0.018 0.000 2.245 143 G HA2 -0.376 3.584 3.960 0.001 0.000 0.264 143 G HA3 -0.376 3.584 3.960 0.001 0.000 0.264 143 G C 0.448 175.330 174.900 -0.030 0.000 0.985 143 G CA 0.683 45.768 45.100 -0.024 0.000 0.625 143 G HN 0.615 nan 8.290 nan 0.000 0.536 144 K N 0.395 120.786 120.400 -0.016 0.000 2.156 144 K HA 0.555 4.875 4.320 0.001 0.000 0.271 144 K C 0.244 176.844 176.600 0.000 0.000 0.995 144 K CA -0.763 55.521 56.287 -0.006 0.000 0.890 144 K CB 2.418 34.923 32.500 0.008 0.000 1.073 144 K HN 0.003 nan 8.250 nan 0.000 0.454 145 V N 4.336 124.252 119.914 0.002 0.000 2.421 145 V HA -0.043 4.078 4.120 0.001 0.000 0.271 145 V C 1.242 177.371 176.094 0.059 0.000 1.031 145 V CA 0.073 62.385 62.300 0.020 0.000 1.032 145 V CB 0.675 32.505 31.823 0.011 0.000 1.009 145 V HN 0.725 nan 8.190 nan 0.000 0.477 146 V N 2.259 122.227 119.914 0.090 0.000 3.471 146 V HA 0.728 4.848 4.120 0.001 0.000 0.258 146 V C 0.651 176.864 176.094 0.197 0.000 1.192 146 V CA 0.803 63.182 62.300 0.133 0.000 1.116 146 V CB -0.066 31.838 31.823 0.135 0.000 0.792 146 V HN 0.934 nan 8.190 nan 0.000 0.459 147 A N 0.014 122.941 122.820 0.178 0.000 2.608 147 A HA 0.782 5.102 4.320 0.001 0.000 0.292 147 A C -1.223 176.424 177.584 0.105 0.000 1.066 147 A CA -0.735 51.413 52.037 0.186 0.000 0.676 147 A CB 1.293 20.494 19.000 0.336 0.000 1.277 147 A HN 0.479 nan 8.150 nan 0.000 0.413 148 E N -0.211 120.005 120.200 0.027 0.000 2.367 148 E HA 0.792 5.143 4.350 0.001 0.000 0.273 148 E C -0.566 176.022 176.600 -0.021 0.000 0.903 148 E CA -0.853 55.558 56.400 0.018 0.000 0.764 148 E CB 2.449 32.149 29.700 -0.001 0.000 1.252 148 E HN 1.640 nan 8.360 nan 0.000 0.446 149 A N 1.567 124.398 122.820 0.017 0.000 2.567 149 A HA 0.568 4.889 4.320 0.001 0.000 0.291 149 A C -1.650 175.961 177.584 0.045 0.000 1.048 149 A CA -0.764 51.279 52.037 0.009 0.000 0.661 149 A CB 1.716 20.731 19.000 0.024 0.000 1.288 149 A HN 0.585 nan 8.150 nan 0.000 0.424 150 E N -0.523 119.703 120.200 0.042 0.000 2.314 150 E HA 0.682 5.033 4.350 0.001 0.000 0.272 150 E C -1.537 175.116 176.600 0.088 0.000 0.884 150 E CA -0.664 55.776 56.400 0.067 0.000 0.753 150 E CB 2.598 32.326 29.700 0.047 0.000 1.213 150 E HN 0.906 nan 8.360 nan 0.000 0.432 151 L N -0.637 120.664 121.223 0.131 0.000 2.582 151 L HA 0.647 4.987 4.340 0.001 0.000 0.257 151 L C -1.373 175.611 176.870 0.191 0.000 0.974 151 L CA -0.993 53.956 54.840 0.181 0.000 0.851 151 L CB 1.766 44.014 42.059 0.315 0.000 1.424 151 L HN 0.281 nan 8.230 nan 0.000 0.412 152 K N 1.382 121.905 120.400 0.204 0.000 2.270 152 K HA 0.939 5.259 4.320 0.001 0.000 0.255 152 K C -1.248 175.493 176.600 0.235 0.000 0.936 152 K CA -0.353 56.051 56.287 0.194 0.000 0.809 152 K CB 2.038 34.625 32.500 0.145 0.000 1.131 152 K HN 1.022 nan 8.250 nan 0.000 0.427 153 A N 3.704 126.659 122.820 0.224 0.000 2.479 153 A HA 0.742 5.062 4.320 0.001 0.000 0.296 153 A C -1.135 176.576 177.584 0.212 0.000 1.121 153 A CA -1.080 51.074 52.037 0.195 0.000 0.743 153 A CB 1.350 20.408 19.000 0.095 0.000 1.323 153 A HN 0.846 nan 8.150 nan 0.000 0.415 154 M N 0.447 120.158 119.600 0.185 0.000 2.395 154 M HA 0.729 5.209 4.480 0.001 0.000 0.307 154 M C -1.691 174.678 176.300 0.114 0.000 1.091 154 M CA -0.275 55.137 55.300 0.188 0.000 0.919 154 M CB 1.375 34.089 32.600 0.190 0.000 1.662 154 M HN 0.404 nan 8.290 nan 0.000 0.440 155 I N 3.674 124.325 120.570 0.136 0.000 2.291 155 I HA 0.574 4.744 4.170 0.001 0.000 0.292 155 I C 0.169 176.328 176.117 0.070 0.000 1.064 155 I CA -0.201 61.149 61.300 0.083 0.000 1.269 155 I CB 0.824 38.944 38.000 0.200 0.000 1.418 155 I HN 0.920 nan 8.210 nan 0.000 0.485 156 A N 6.208 128.998 122.820 -0.050 0.000 2.313 156 A HA 0.625 4.945 4.320 0.001 0.000 0.323 156 A C -0.257 177.286 177.584 -0.068 0.000 1.133 156 A CA -0.716 51.310 52.037 -0.019 0.000 0.847 156 A CB 0.931 19.953 19.000 0.036 0.000 1.308 156 A HN 0.536 nan 8.150 nan 0.000 0.475 157 E N 0.259 120.449 120.200 -0.016 0.000 2.360 157 E HA 0.083 4.434 4.350 0.001 0.000 0.269 157 E C 0.715 177.284 176.600 -0.052 0.000 1.022 157 E CA -0.079 56.299 56.400 -0.036 0.000 0.887 157 E CB 1.137 30.836 29.700 -0.002 0.000 0.990 157 E HN 0.665 nan 8.360 nan 0.000 0.426 158 R N 1.942 122.389 120.500 -0.088 0.000 2.148 158 R HA -0.065 4.275 4.340 0.001 0.000 0.223 158 R C 0.302 176.585 176.300 -0.030 0.000 1.088 158 R CA 1.155 57.206 56.100 -0.081 0.000 0.985 158 R CB 0.481 30.712 30.300 -0.117 0.000 0.880 158 R HN 0.522 nan 8.270 nan 0.000 0.451 159 E N 0.000 120.184 120.200 -0.026 0.000 2.725 159 E HA 0.000 4.350 4.350 0.001 0.000 0.291 159 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 159 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440