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 3db7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX ADDDKPIQVT QXPQLAQQFI KQHFSDSKVA DATA SEQUENCE LAKXESDFLY KSYEVIFTNG NKVEFDKKGN WEEVDCKHTS VPVAIIPAAI DATA SEQUENCE QKYVTTNYPD AKVLKIERDK KDYEVKLSNR TELKFDLKFN LIDIDN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.854 174.900 -0.077 0.000 0.946 0 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 21 D N 1.554 121.918 120.400 -0.060 0.000 2.350 21 D HA -0.018 4.623 4.640 0.002 0.000 0.216 21 D C 0.444 176.697 176.300 -0.079 0.000 0.968 21 D CA 1.072 55.035 54.000 -0.060 0.000 0.894 21 D CB -0.040 40.727 40.800 -0.056 0.000 0.909 21 D HN 0.570 nan 8.370 nan 0.000 0.520 22 D N 0.517 120.851 120.400 -0.109 0.000 2.349 22 D HA -0.022 4.619 4.640 0.002 0.000 0.214 22 D C -0.127 176.102 176.300 -0.119 0.000 1.063 22 D CA -0.013 53.906 54.000 -0.134 0.000 0.847 22 D CB 0.311 40.988 40.800 -0.205 0.000 0.933 22 D HN 0.089 nan 8.370 nan 0.000 0.513 23 D N 1.547 121.893 120.400 -0.091 0.000 2.493 23 D HA 0.007 4.648 4.640 0.002 0.000 0.240 23 D C 0.083 176.346 176.300 -0.062 0.000 1.142 23 D CA 0.575 54.530 54.000 -0.075 0.000 0.872 23 D CB 0.741 41.512 40.800 -0.048 0.000 1.173 23 D HN -0.262 nan 8.370 nan 0.000 0.467 24 K N 3.506 123.870 120.400 -0.059 0.000 2.483 24 K HA 0.427 4.749 4.320 0.002 0.000 0.256 24 K C -2.454 174.137 176.600 -0.015 0.000 0.961 24 K CA -1.730 54.535 56.287 -0.037 0.000 0.873 24 K CB 1.768 34.245 32.500 -0.039 0.000 1.107 24 K HN 0.368 nan 8.250 nan 0.000 0.432 25 P HA 0.348 nan 4.420 nan 0.000 0.271 25 P C -0.187 177.120 177.300 0.012 0.000 1.216 25 P CA -0.308 62.792 63.100 0.001 0.000 0.776 25 P CB 0.361 32.058 31.700 -0.004 0.000 0.881 26 I N -1.662 118.922 120.570 0.023 0.000 3.191 26 I HA 0.471 4.642 4.170 0.002 0.000 0.313 26 I C -0.627 175.500 176.117 0.017 0.000 1.193 26 I CA -1.492 59.825 61.300 0.029 0.000 0.968 26 I CB 1.825 39.862 38.000 0.062 0.000 1.262 26 I HN 0.039 nan 8.210 nan 0.000 0.456 27 Q N 1.488 121.293 119.800 0.009 0.000 2.306 27 Q HA 0.282 4.624 4.340 0.002 0.000 0.241 27 Q C 1.082 177.076 176.000 -0.009 0.000 0.948 27 Q CA -0.445 55.358 55.803 0.000 0.000 0.886 27 Q CB 2.307 31.044 28.738 -0.002 0.000 1.227 27 Q HN 0.693 nan 8.270 nan 0.000 0.457 28 V N 1.485 121.392 119.914 -0.013 0.000 2.469 28 V HA -0.273 3.848 4.120 0.002 0.000 0.251 28 V C 2.143 178.206 176.094 -0.052 0.000 1.064 28 V CA 2.500 64.783 62.300 -0.029 0.000 1.066 28 V CB -1.086 30.733 31.823 -0.006 0.000 0.667 28 V HN 0.933 nan 8.190 nan 0.000 0.461 29 T N -2.472 112.061 114.554 -0.035 0.000 3.051 29 T HA -0.076 4.275 4.350 0.002 0.000 0.269 29 T C 0.851 175.515 174.700 -0.059 0.000 1.127 29 T CA 0.604 62.678 62.100 -0.043 0.000 1.107 29 T CB -0.158 68.696 68.868 -0.023 0.000 0.898 29 T HN 0.593 nan 8.240 nan 0.000 0.517 33 Q N 0.202 119.914 119.800 -0.146 0.000 2.135 33 Q HA -0.069 4.272 4.340 0.002 0.000 0.204 33 Q C 1.668 177.622 176.000 -0.077 0.000 0.981 33 Q CA 1.412 57.158 55.803 -0.094 0.000 0.856 33 Q CB -0.139 28.570 28.738 -0.048 0.000 0.902 33 Q HN 0.540 nan 8.270 nan 0.000 0.425 34 L N -0.013 121.168 121.223 -0.070 0.000 2.079 34 L HA -0.208 4.133 4.340 0.002 0.000 0.210 34 L C 2.362 179.213 176.870 -0.032 0.000 1.081 34 L CA 1.188 56.025 54.840 -0.004 0.000 0.752 34 L CB -0.520 41.554 42.059 0.025 0.000 0.896 34 L HN 0.144 nan 8.230 nan 0.000 0.433 35 A N -0.820 121.826 122.820 -0.290 0.000 1.897 35 A HA -0.195 4.127 4.320 0.002 0.000 0.215 35 A C 2.194 179.598 177.584 -0.300 0.000 1.181 35 A CA 1.083 52.687 52.037 -0.721 0.000 0.620 35 A CB -0.356 17.763 19.000 -1.469 0.000 0.821 35 A HN 0.434 nan 8.150 nan 0.000 0.443 36 Q N -0.533 119.152 119.800 -0.191 0.000 2.096 36 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 36 Q C 2.264 178.300 176.000 0.060 0.000 0.982 36 Q CA 1.888 57.663 55.803 -0.046 0.000 0.850 36 Q CB -0.227 28.474 28.738 -0.062 0.000 0.901 36 Q HN 0.778 nan 8.270 nan 0.000 0.422 37 Q N -0.385 119.456 119.800 0.070 0.000 2.119 37 Q HA -0.143 4.198 4.340 0.002 0.000 0.201 37 Q C 1.749 177.866 176.000 0.196 0.000 0.972 37 Q CA 1.124 56.990 55.803 0.106 0.000 0.847 37 Q CB -0.136 28.659 28.738 0.096 0.000 0.903 37 Q HN 0.303 nan 8.270 nan 0.000 0.433 38 F N 0.947 120.998 119.950 0.167 0.000 2.134 38 F HA -0.192 4.336 4.527 0.002 0.000 0.299 38 F C 1.788 177.834 175.800 0.410 0.000 1.097 38 F CA 1.226 59.436 58.000 0.350 0.000 1.264 38 F CB 0.005 39.338 39.000 0.555 0.000 1.001 38 F HN -0.029 nan 8.300 nan 0.000 0.479 39 I N 0.214 121.118 120.570 0.557 0.000 2.226 39 I HA -0.324 3.847 4.170 0.002 0.000 0.245 39 I C 2.259 178.555 176.117 0.298 0.000 1.100 39 I CA 1.597 63.212 61.300 0.526 0.000 1.374 39 I CB -0.473 37.791 38.000 0.439 0.000 1.057 39 I HN 0.062 nan 8.210 nan 0.000 0.413 40 K N -0.103 120.392 120.400 0.159 0.000 2.288 40 K HA -0.187 4.134 4.320 0.002 0.000 0.201 40 K C 2.094 178.657 176.600 -0.060 0.000 1.048 40 K CA 0.747 57.067 56.287 0.055 0.000 0.956 40 K CB 0.025 32.548 32.500 0.039 0.000 0.746 40 K HN 0.134 nan 8.250 nan 0.000 0.461 41 Q N 0.009 119.715 119.800 -0.156 0.000 2.062 41 Q HA -0.105 4.236 4.340 0.002 0.000 0.196 41 Q C 1.246 176.892 176.000 -0.591 0.000 0.967 41 Q CA 1.657 57.201 55.803 -0.431 0.000 0.832 41 Q CB 0.216 28.556 28.738 -0.664 0.000 0.899 41 Q HN 0.393 nan 8.270 nan 0.000 0.442 42 H N -2.313 116.577 119.070 -0.300 0.000 2.874 42 H HA 0.218 4.775 4.556 0.002 0.000 0.264 42 H C -0.110 174.731 175.328 -0.811 0.000 1.007 42 H CA 0.166 55.864 56.048 -0.582 0.000 1.207 42 H CB 0.633 29.877 29.762 -0.864 0.000 1.487 42 H HN 0.182 nan 8.280 nan 0.000 0.505 43 F N 1.214 121.092 119.950 -0.121 0.000 2.841 43 F HA 0.111 4.639 4.527 0.002 0.000 0.358 43 F C 1.750 177.453 175.800 -0.161 0.000 1.261 43 F CA -0.230 57.638 58.000 -0.220 0.000 1.233 43 F CB 0.575 39.371 39.000 -0.340 0.000 1.008 43 F HN -0.033 nan 8.300 nan 0.000 0.507 44 S N -1.374 114.303 115.700 -0.040 0.000 2.419 44 S HA -0.175 4.296 4.470 0.002 0.000 0.233 44 S C 1.447 176.036 174.600 -0.018 0.000 1.016 44 S CA 1.612 59.802 58.200 -0.017 0.000 0.974 44 S CB -0.796 62.372 63.200 -0.054 0.000 0.786 44 S HN 0.506 nan 8.310 nan 0.000 0.492 45 D N 0.387 120.754 120.400 -0.055 0.000 2.349 45 D HA 0.506 5.148 4.640 0.002 0.000 0.214 45 D C 0.724 177.000 176.300 -0.040 0.000 1.063 45 D CA 0.184 54.155 54.000 -0.048 0.000 0.847 45 D CB 0.089 40.847 40.800 -0.069 0.000 0.933 45 D HN 0.471 nan 8.370 nan 0.000 0.513 46 S N -0.443 115.224 115.700 -0.055 0.000 2.681 46 S HA 0.626 5.097 4.470 0.002 0.000 0.299 46 S C -0.228 174.422 174.600 0.084 0.000 1.113 46 S CA -0.590 57.567 58.200 -0.072 0.000 1.013 46 S CB 1.933 64.876 63.200 -0.428 0.000 1.076 46 S HN 0.257 nan 8.310 nan 0.000 0.534 47 K N 1.149 121.658 120.400 0.180 0.000 2.270 47 K HA 0.493 4.814 4.320 0.002 0.000 0.255 47 K C -0.736 176.072 176.600 0.347 0.000 0.936 47 K CA -0.813 55.606 56.287 0.221 0.000 0.809 47 K CB 1.745 34.318 32.500 0.122 0.000 1.131 47 K HN 0.499 nan 8.250 nan 0.000 0.427 48 V N 2.683 122.755 119.914 0.263 0.000 2.479 48 V HA 0.201 4.322 4.120 0.002 0.000 0.281 48 V C 1.396 177.513 176.094 0.039 0.000 1.031 48 V CA 0.537 62.897 62.300 0.100 0.000 1.038 48 V CB 0.593 32.431 31.823 0.025 0.000 0.981 48 V HN 1.070 nan 8.190 nan 0.000 0.478 49 A N 5.320 128.135 122.820 -0.008 0.000 1.911 49 A HA 0.440 4.761 4.320 0.002 0.000 0.212 49 A C 0.400 177.964 177.584 -0.032 0.000 1.189 49 A CA 0.725 52.756 52.037 -0.010 0.000 0.639 49 A CB 0.181 19.177 19.000 -0.006 0.000 0.839 49 A HN 0.690 nan 8.150 nan 0.000 0.449 50 L N -2.185 118.997 121.223 -0.069 0.000 2.549 50 L HA 0.694 5.035 4.340 0.002 0.000 0.259 50 L C -1.083 175.741 176.870 -0.077 0.000 0.934 50 L CA -0.100 54.707 54.840 -0.054 0.000 0.865 50 L CB 1.532 43.567 42.059 -0.041 0.000 1.352 50 L HN 0.289 nan 8.230 nan 0.000 0.410 51 A N 4.375 127.171 122.820 -0.040 0.000 2.350 51 A HA 0.929 5.251 4.320 0.002 0.000 0.324 51 A C -1.017 176.581 177.584 0.023 0.000 1.118 51 A CA -0.297 51.734 52.037 -0.011 0.000 0.783 51 A CB 1.367 20.366 19.000 -0.001 0.000 1.236 51 A HN 0.829 nan 8.150 nan 0.000 0.457 55 S N 2.743 118.133 115.700 -0.517 0.000 2.588 55 S HA 0.712 5.184 4.470 0.002 0.000 0.269 55 S C -1.082 173.049 174.600 -0.783 0.000 1.157 55 S CA -0.750 56.944 58.200 -0.843 0.000 0.824 55 S CB 2.191 65.087 63.200 -0.507 0.000 1.126 55 S HN 0.580 nan 8.310 nan 0.000 0.464 56 D N -1.269 118.626 120.400 -0.842 0.000 3.009 56 D HA 0.566 5.207 4.640 0.002 0.000 0.318 56 D C 0.214 176.316 176.300 -0.329 0.000 1.273 56 D CA -0.761 52.949 54.000 -0.483 0.000 1.001 56 D CB 0.373 41.074 40.800 -0.166 0.000 1.411 56 D HN 0.302 nan 8.370 nan 0.000 0.577 57 F N -0.089 119.834 119.950 -0.045 0.000 2.202 57 F HA 0.105 4.634 4.527 0.002 0.000 0.301 57 F C 1.670 177.466 175.800 -0.007 0.000 1.082 57 F CA 1.022 59.007 58.000 -0.026 0.000 1.313 57 F CB -0.125 38.872 39.000 -0.004 0.000 1.024 57 F HN 0.144 nan 8.300 nan 0.000 0.495 58 L N -1.680 119.671 121.223 0.213 0.000 3.069 58 L HA 0.195 4.537 4.340 0.002 0.000 0.271 58 L C -0.943 176.059 176.870 0.222 0.000 1.201 58 L CA -0.381 54.568 54.840 0.181 0.000 1.015 58 L CB 0.112 42.272 42.059 0.167 0.000 1.371 58 L HN 0.115 nan 8.230 nan 0.000 0.574 59 Y N -3.081 117.217 120.300 -0.003 0.000 2.638 59 Y HA 0.678 5.229 4.550 0.002 0.000 0.335 59 Y C -1.307 174.555 175.900 -0.064 0.000 1.155 59 Y CA -1.407 56.675 58.100 -0.030 0.000 1.046 59 Y CB 1.467 39.907 38.460 -0.034 0.000 1.303 59 Y HN -0.295 nan 8.280 nan 0.000 0.460 60 K N 1.617 121.987 120.400 -0.049 0.000 2.482 60 K HA 0.882 5.203 4.320 0.002 0.000 0.251 60 K C -1.456 175.117 176.600 -0.046 0.000 0.936 60 K CA 0.090 56.249 56.287 -0.215 0.000 0.791 60 K CB 1.453 33.838 32.500 -0.192 0.000 1.213 60 K HN 1.503 nan 8.250 nan 0.000 0.428 61 S N 1.856 117.465 115.700 -0.151 0.000 2.685 61 S HA 0.727 5.198 4.470 0.002 0.000 0.282 61 S C -1.423 172.973 174.600 -0.339 0.000 1.159 61 S CA -0.767 57.386 58.200 -0.079 0.000 0.833 61 S CB 0.997 64.288 63.200 0.153 0.000 1.151 61 S HN 0.608 nan 8.310 nan 0.000 0.485 62 Y N 0.087 120.481 120.300 0.157 0.000 2.391 62 Y HA 0.594 5.145 4.550 0.002 0.000 0.341 62 Y C 0.101 176.116 175.900 0.193 0.000 0.965 62 Y CA -0.571 57.621 58.100 0.154 0.000 1.067 62 Y CB 2.004 40.559 38.460 0.158 0.000 1.199 62 Y HN 0.695 nan 8.280 nan 0.000 0.450 63 E N 2.188 122.527 120.200 0.231 0.000 2.238 63 E HA 0.691 5.042 4.350 0.002 0.000 0.267 63 E C -1.452 175.194 176.600 0.076 0.000 0.887 63 E CA -0.996 55.479 56.400 0.124 0.000 0.769 63 E CB 2.925 32.649 29.700 0.041 0.000 1.187 63 E HN 0.285 nan 8.360 nan 0.000 0.416 64 V N 3.664 123.567 119.914 -0.019 0.000 2.540 64 V HA 0.404 4.526 4.120 0.002 0.000 0.302 64 V C -0.721 175.134 176.094 -0.400 0.000 1.035 64 V CA -0.761 61.412 62.300 -0.213 0.000 0.873 64 V CB 1.356 33.022 31.823 -0.262 0.000 0.992 64 V HN 0.498 nan 8.190 nan 0.000 0.428 65 I N 4.737 125.081 120.570 -0.378 0.000 2.433 65 I HA 0.556 4.727 4.170 0.002 0.000 0.292 65 I C -0.362 175.521 176.117 -0.389 0.000 1.001 65 I CA -0.107 61.007 61.300 -0.311 0.000 1.119 65 I CB 1.345 39.275 38.000 -0.117 0.000 1.289 65 I HN 0.323 nan 8.210 nan 0.000 0.438 66 F N 1.733 121.662 119.950 -0.035 0.000 2.408 66 F HA 0.326 4.854 4.527 0.002 0.000 0.325 66 F C 1.906 177.691 175.800 -0.025 0.000 1.082 66 F CA -0.523 57.464 58.000 -0.021 0.000 1.032 66 F CB 0.895 39.886 39.000 -0.015 0.000 1.259 66 F HN 0.623 nan 8.300 nan 0.000 0.503 67 T N -2.747 111.927 114.554 0.199 0.000 3.007 67 T HA -0.158 4.193 4.350 0.002 0.000 0.270 67 T C 1.030 175.749 174.700 0.032 0.000 1.107 67 T CA 1.198 63.347 62.100 0.081 0.000 1.118 67 T CB -0.667 68.244 68.868 0.071 0.000 0.889 67 T HN 0.568 nan 8.240 nan 0.000 0.506 68 N N 1.148 119.880 118.700 0.053 0.000 2.398 68 N HA 0.261 5.002 4.740 0.002 0.000 0.188 68 N C 1.507 176.892 175.510 -0.208 0.000 1.122 68 N CA 0.501 53.529 53.050 -0.037 0.000 0.866 68 N CB -0.368 38.131 38.487 0.020 0.000 0.970 68 N HN 0.579 nan 8.380 nan 0.000 0.462 69 G N -0.651 108.070 108.800 -0.132 0.000 2.195 69 G HA2 -0.295 3.666 3.960 0.002 0.000 0.246 69 G HA3 -0.295 3.666 3.960 0.002 0.000 0.246 69 G C -0.185 174.775 174.900 0.099 0.000 0.984 69 G CA -0.048 44.922 45.100 -0.218 0.000 0.633 69 G HN 0.468 nan 8.290 nan 0.000 0.525 70 N N 0.692 119.529 118.700 0.228 0.000 2.444 70 N HA 0.529 5.271 4.740 0.002 0.000 0.255 70 N C 0.062 175.726 175.510 0.256 0.000 1.255 70 N CA 0.377 53.616 53.050 0.314 0.000 0.933 70 N CB 1.034 39.721 38.487 0.332 0.000 1.143 70 N HN 0.586 nan 8.380 nan 0.000 0.453 71 K N 0.158 120.649 120.400 0.151 0.000 2.502 71 K HA 0.515 4.837 4.320 0.002 0.000 0.257 71 K C -1.826 174.744 176.600 -0.050 0.000 0.938 71 K CA -0.592 55.691 56.287 -0.006 0.000 0.819 71 K CB 1.518 34.014 32.500 -0.006 0.000 1.333 71 K HN 0.188 nan 8.250 nan 0.000 0.434 72 V N 2.273 122.092 119.914 -0.159 0.000 2.656 72 V HA 0.398 4.519 4.120 0.002 0.000 0.307 72 V C -0.774 175.127 176.094 -0.321 0.000 1.051 72 V CA -0.817 61.329 62.300 -0.257 0.000 0.893 72 V CB 1.713 33.328 31.823 -0.346 0.000 0.999 72 V HN 0.845 nan 8.190 nan 0.000 0.426 73 E N 2.650 122.647 120.200 -0.338 0.000 2.212 73 E HA 0.706 5.057 4.350 0.002 0.000 0.268 73 E C -1.853 174.549 176.600 -0.330 0.000 0.902 73 E CA -0.483 55.795 56.400 -0.202 0.000 0.779 73 E CB 1.599 31.272 29.700 -0.045 0.000 1.172 73 E HN 0.497 nan 8.360 nan 0.000 0.409 74 F N 2.007 122.029 119.950 0.121 0.000 2.561 74 F HA 0.260 4.789 4.527 0.002 0.000 0.321 74 F C 0.366 176.249 175.800 0.139 0.000 1.065 74 F CA -1.023 57.048 58.000 0.118 0.000 0.934 74 F CB 1.163 40.240 39.000 0.129 0.000 1.215 74 F HN 0.459 nan 8.300 nan 0.000 0.471 75 D N 0.613 121.181 120.400 0.280 0.000 2.393 75 D HA 0.077 4.718 4.640 0.002 0.000 0.246 75 D C 0.914 177.381 176.300 0.277 0.000 1.275 75 D CA -0.530 53.588 54.000 0.197 0.000 0.979 75 D CB 0.446 41.298 40.800 0.086 0.000 1.101 75 D HN 0.692 nan 8.370 nan 0.000 0.505 76 K N -0.426 120.095 120.400 0.203 0.000 2.360 76 K HA -0.146 4.175 4.320 0.002 0.000 0.201 76 K C 1.137 177.873 176.600 0.226 0.000 1.046 76 K CA 0.971 57.409 56.287 0.252 0.000 0.945 76 K CB -0.187 32.393 32.500 0.133 0.000 0.750 76 K HN 0.264 nan 8.250 nan 0.000 0.464 77 K N -0.028 120.456 120.400 0.139 0.000 2.404 77 K HA 0.092 4.414 4.320 0.002 0.000 0.194 77 K C 0.619 177.241 176.600 0.038 0.000 1.023 77 K CA 0.434 56.764 56.287 0.072 0.000 1.094 77 K CB 0.627 33.155 32.500 0.048 0.000 0.841 77 K HN 0.475 nan 8.250 nan 0.000 0.523 78 G N 1.823 110.664 108.800 0.068 0.000 2.141 78 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 78 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 78 G C -0.597 174.381 174.900 0.130 0.000 0.982 78 G CA -0.280 44.802 45.100 -0.031 0.000 0.662 78 G HN 0.375 nan 8.290 nan 0.000 0.527 79 N N 1.367 120.164 118.700 0.163 0.000 2.444 79 N HA 0.445 5.186 4.740 0.002 0.000 0.271 79 N C 0.846 176.447 175.510 0.152 0.000 1.069 79 N CA -0.346 52.771 53.050 0.113 0.000 0.965 79 N CB 0.441 38.909 38.487 -0.031 0.000 1.092 79 N HN 0.483 nan 8.380 nan 0.000 0.476 80 W N 2.382 123.671 121.300 -0.018 0.000 2.193 80 W HA 0.100 4.761 4.660 0.002 0.000 0.338 80 W C -0.324 176.089 176.519 -0.177 0.000 1.310 80 W CA -0.170 56.981 57.345 -0.323 0.000 1.243 80 W CB 0.380 29.389 29.460 -0.752 0.000 1.165 80 W HN 0.680 nan 8.180 nan 0.000 0.566 81 E N 0.382 120.592 120.200 0.017 0.000 2.474 81 E HA 0.006 4.357 4.350 0.002 0.000 0.215 81 E C -0.342 176.361 176.600 0.173 0.000 0.867 81 E CA 0.111 56.488 56.400 -0.039 0.000 1.135 81 E CB 0.999 30.660 29.700 -0.066 0.000 1.147 81 E HN 0.535 nan 8.360 nan 0.000 0.534 82 E N 1.015 121.342 120.200 0.213 0.000 2.291 82 E HA 0.288 4.639 4.350 0.002 0.000 0.276 82 E C -1.714 174.931 176.600 0.076 0.000 0.896 82 E CA -0.409 56.090 56.400 0.165 0.000 0.774 82 E CB 2.192 31.922 29.700 0.051 0.000 1.227 82 E HN -0.168 nan 8.360 nan 0.000 0.413 83 V N 4.249 124.201 119.914 0.063 0.000 2.349 83 V HA 0.243 4.364 4.120 0.002 0.000 0.284 83 V C -0.685 175.439 176.094 0.049 0.000 1.014 83 V CA -0.738 61.564 62.300 0.003 0.000 0.826 83 V CB 1.401 33.168 31.823 -0.093 0.000 1.009 83 V HN 0.615 nan 8.190 nan 0.000 0.431 84 D N 3.910 124.347 120.400 0.062 0.000 2.473 84 D HA 0.295 4.936 4.640 0.002 0.000 0.226 84 D C -0.169 176.198 176.300 0.112 0.000 1.089 84 D CA -0.232 53.811 54.000 0.070 0.000 0.883 84 D CB 1.222 42.055 40.800 0.056 0.000 1.029 84 D HN 0.505 nan 8.370 nan 0.000 0.517 85 C N 5.548 124.911 119.300 0.106 0.000 2.429 85 C HA 0.145 4.607 4.460 0.002 0.000 0.310 85 C C 1.854 176.884 174.990 0.067 0.000 1.446 85 C CA -0.691 58.409 59.018 0.136 0.000 1.747 85 C CB -1.039 26.789 27.740 0.146 0.000 2.865 85 C HN 0.615 nan 8.230 nan 0.000 0.554 86 K N -0.312 120.090 120.400 0.004 0.000 2.442 86 K HA -0.135 4.186 4.320 0.002 0.000 0.198 86 K C 0.746 177.219 176.600 -0.210 0.000 1.044 86 K CA 1.533 57.743 56.287 -0.128 0.000 0.948 86 K CB -0.246 32.128 32.500 -0.210 0.000 0.762 86 K HN 0.637 nan 8.250 nan 0.000 0.472 87 H N 0.389 119.487 119.070 0.046 0.000 2.563 87 H HA 0.054 4.611 4.556 0.002 0.000 0.264 87 H C 1.329 176.676 175.328 0.032 0.000 0.957 87 H CA 1.208 57.280 56.048 0.040 0.000 1.173 87 H CB 0.719 30.511 29.762 0.050 0.000 1.420 87 H HN 0.542 nan 8.280 nan 0.000 0.551 88 T N -3.253 111.370 114.554 0.116 0.000 2.310 88 T HA 0.440 4.791 4.350 0.002 0.000 0.157 88 T C 0.129 174.846 174.700 0.028 0.000 0.772 88 T CA 0.152 62.290 62.100 0.062 0.000 0.860 88 T CB 0.788 69.690 68.868 0.057 0.000 2.770 88 T HN 0.192 nan 8.240 nan 0.000 0.373 89 S N -0.579 115.131 115.700 0.017 0.000 2.611 89 S HA 0.611 5.082 4.470 0.002 0.000 0.268 89 S C -1.215 173.377 174.600 -0.014 0.000 1.156 89 S CA -0.888 57.312 58.200 -0.000 0.000 0.817 89 S CB 1.225 64.415 63.200 -0.017 0.000 1.122 89 S HN 0.675 nan 8.310 nan 0.000 0.466 90 V N 2.633 122.532 119.914 -0.025 0.000 2.521 90 V HA 0.297 4.418 4.120 0.002 0.000 0.286 90 V C -2.145 173.866 176.094 -0.138 0.000 1.034 90 V CA -1.057 61.208 62.300 -0.057 0.000 1.045 90 V CB 0.164 31.950 31.823 -0.062 0.000 0.974 90 V HN 0.755 nan 8.190 nan 0.000 0.480 91 P HA 0.022 nan 4.420 nan 0.000 0.261 91 P C 0.942 178.103 177.300 -0.230 0.000 1.183 91 P CA 0.167 63.100 63.100 -0.279 0.000 0.761 91 P CB 0.561 31.993 31.700 -0.447 0.000 0.785 92 V N 3.609 123.427 119.914 -0.161 0.000 2.490 92 V HA -0.275 3.846 4.120 0.002 0.000 0.250 92 V C 2.305 178.321 176.094 -0.131 0.000 1.061 92 V CA 2.431 64.654 62.300 -0.127 0.000 1.064 92 V CB -1.411 30.356 31.823 -0.092 0.000 0.670 92 V HN 0.662 nan 8.190 nan 0.000 0.461 93 A N -0.006 122.738 122.820 -0.126 0.000 2.024 93 A HA -0.190 4.131 4.320 0.002 0.000 0.220 93 A C 2.130 179.644 177.584 -0.117 0.000 1.164 93 A CA 1.833 53.826 52.037 -0.073 0.000 0.643 93 A CB -0.566 18.456 19.000 0.037 0.000 0.806 93 A HN 0.562 nan 8.150 nan 0.000 0.451 94 I N -0.334 120.063 120.570 -0.288 0.000 2.546 94 I HA -0.057 4.114 4.170 0.002 0.000 0.255 94 I C 0.235 176.301 176.117 -0.085 0.000 1.163 94 I CA 0.430 61.558 61.300 -0.286 0.000 1.457 94 I CB -0.135 37.545 38.000 -0.534 0.000 1.092 94 I HN 0.189 nan 8.210 nan 0.000 0.434 95 I N 2.662 123.164 120.570 -0.113 0.000 2.396 95 I HA 0.152 4.324 4.170 0.002 0.000 0.289 95 I C -2.064 173.963 176.117 -0.150 0.000 1.056 95 I CA -1.898 59.340 61.300 -0.103 0.000 1.365 95 I CB 0.117 38.043 38.000 -0.123 0.000 1.407 95 I HN -0.227 nan 8.210 nan 0.000 0.509 96 P HA -0.028 nan 4.420 nan 0.000 0.265 96 P C 0.487 177.514 177.300 -0.455 0.000 1.187 96 P CA 0.042 62.899 63.100 -0.405 0.000 0.766 96 P CB 0.851 32.113 31.700 -0.730 0.000 0.820 97 A N 3.927 126.512 122.820 -0.391 0.000 1.940 97 A HA -0.204 4.117 4.320 0.002 0.000 0.219 97 A C 2.108 179.497 177.584 -0.326 0.000 1.176 97 A CA 2.209 54.074 52.037 -0.287 0.000 0.631 97 A CB -1.495 17.384 19.000 -0.202 0.000 0.814 97 A HN 0.564 nan 8.150 nan 0.000 0.446 98 A N -0.468 122.045 122.820 -0.512 0.000 1.969 98 A HA 0.014 4.335 4.320 0.002 0.000 0.218 98 A C 2.082 179.469 177.584 -0.328 0.000 1.169 98 A CA 1.370 53.186 52.037 -0.368 0.000 0.635 98 A CB -0.485 18.282 19.000 -0.389 0.000 0.810 98 A HN 0.512 nan 8.150 nan 0.000 0.445 99 I N -0.999 119.245 120.570 -0.542 0.000 2.286 99 I HA -0.210 3.961 4.170 0.002 0.000 0.245 99 I C 2.683 178.673 176.117 -0.212 0.000 1.104 99 I CA 1.520 62.471 61.300 -0.581 0.000 1.397 99 I CB -0.207 37.316 38.000 -0.795 0.000 1.072 99 I HN 0.396 nan 8.210 nan 0.000 0.417 100 Q N 1.768 121.451 119.800 -0.195 0.000 2.124 100 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 100 Q C 2.066 178.044 176.000 -0.037 0.000 0.977 100 Q CA 1.854 57.601 55.803 -0.094 0.000 0.850 100 Q CB -0.195 28.475 28.738 -0.114 0.000 0.901 100 Q HN 0.324 nan 8.270 nan 0.000 0.429 101 K N -1.340 119.031 120.400 -0.048 0.000 2.057 101 K HA -0.192 4.129 4.320 0.002 0.000 0.206 101 K C 2.048 178.670 176.600 0.038 0.000 1.050 101 K CA 1.210 57.489 56.287 -0.013 0.000 0.935 101 K CB -0.403 32.084 32.500 -0.022 0.000 0.715 101 K HN 0.333 nan 8.250 nan 0.000 0.439 102 Y N 0.953 121.258 120.300 0.008 0.000 2.128 102 Y HA -0.260 4.291 4.550 0.002 0.000 0.284 102 Y C 1.870 177.868 175.900 0.164 0.000 1.154 102 Y CA 1.640 59.809 58.100 0.115 0.000 1.149 102 Y CB -0.138 38.469 38.460 0.245 0.000 0.976 102 Y HN -0.144 nan 8.280 nan 0.000 0.505 103 V N -0.252 119.831 119.914 0.281 0.000 2.307 103 V HA -0.317 3.804 4.120 0.002 0.000 0.245 103 V C 2.489 178.671 176.094 0.146 0.000 1.045 103 V CA 2.482 64.954 62.300 0.286 0.000 1.024 103 V CB -1.329 30.620 31.823 0.210 0.000 0.651 103 V HN 0.682 nan 8.190 nan 0.000 0.449 104 T N -3.292 111.296 114.554 0.057 0.000 2.995 104 T HA -0.145 4.206 4.350 0.002 0.000 0.269 104 T C 1.696 176.376 174.700 -0.033 0.000 1.091 104 T CA 1.706 63.814 62.100 0.014 0.000 1.128 104 T CB -0.418 68.447 68.868 -0.005 0.000 0.891 104 T HN 0.451 nan 8.240 nan 0.000 0.492 105 T N 2.291 116.798 114.554 -0.079 0.000 2.770 105 T HA 0.028 4.379 4.350 0.002 0.000 0.258 105 T C 1.914 176.486 174.700 -0.214 0.000 1.039 105 T CA 0.994 63.009 62.100 -0.141 0.000 1.143 105 T CB -0.209 68.552 68.868 -0.178 0.000 0.866 105 T HN 0.421 nan 8.240 nan 0.000 0.428 106 N N 0.038 118.543 118.700 -0.325 0.000 2.356 106 N HA 0.063 4.804 4.740 0.002 0.000 0.178 106 N C -0.534 174.524 175.510 -0.753 0.000 1.075 106 N CA 0.498 53.208 53.050 -0.567 0.000 0.889 106 N CB 0.476 38.477 38.487 -0.810 0.000 0.999 106 N HN 0.440 nan 8.380 nan 0.000 0.464 107 Y N 0.399 120.663 120.300 -0.060 0.000 2.470 107 Y HA 0.329 4.880 4.550 0.002 0.000 0.352 107 Y C -1.779 174.111 175.900 -0.016 0.000 0.967 107 Y CA -1.620 56.471 58.100 -0.016 0.000 1.121 107 Y CB 1.162 39.636 38.460 0.022 0.000 1.149 107 Y HN -0.034 nan 8.280 nan 0.000 0.641 108 P HA -0.115 nan 4.420 nan 0.000 0.225 108 P C 0.287 177.608 177.300 0.035 0.000 1.148 108 P CA 1.431 64.544 63.100 0.023 0.000 0.779 108 P CB 0.573 32.264 31.700 -0.016 0.000 0.780 109 D N -0.615 119.817 120.400 0.054 0.000 2.349 109 D HA 0.193 4.834 4.640 0.002 0.000 0.214 109 D C 0.741 177.072 176.300 0.051 0.000 1.063 109 D CA 0.095 54.121 54.000 0.043 0.000 0.847 109 D CB 0.676 41.498 40.800 0.037 0.000 0.933 109 D HN 0.143 nan 8.370 nan 0.000 0.513 110 A N 0.903 123.769 122.820 0.076 0.000 2.312 110 A HA 0.450 4.772 4.320 0.002 0.000 0.328 110 A C 0.206 177.811 177.584 0.035 0.000 1.158 110 A CA -0.533 51.538 52.037 0.057 0.000 0.821 110 A CB 1.351 20.393 19.000 0.069 0.000 1.170 110 A HN -0.149 nan 8.150 nan 0.000 0.490 111 K N 0.772 121.180 120.400 0.014 0.000 2.098 111 K HA 0.475 4.796 4.320 0.002 0.000 0.261 111 K C -0.890 175.709 176.600 -0.001 0.000 0.987 111 K CA -0.622 55.667 56.287 0.003 0.000 0.916 111 K CB 1.644 34.141 32.500 -0.004 0.000 1.039 111 K HN 0.366 nan 8.250 nan 0.000 0.455 112 V N 4.675 124.587 119.914 -0.003 0.000 2.389 112 V HA 0.028 4.150 4.120 0.002 0.000 0.264 112 V C 1.198 177.290 176.094 -0.004 0.000 1.049 112 V CA 0.031 62.331 62.300 -0.001 0.000 0.932 112 V CB 0.359 32.181 31.823 -0.002 0.000 1.011 112 V HN 0.709 nan 8.190 nan 0.000 0.475 113 L N 3.553 124.775 121.223 -0.002 0.000 2.354 113 L HA 0.290 4.631 4.340 0.002 0.000 0.212 113 L C 0.963 177.841 176.870 0.014 0.000 1.091 113 L CA 0.695 55.534 54.840 -0.002 0.000 0.828 113 L CB 0.100 42.147 42.059 -0.019 0.000 0.973 113 L HN 0.562 nan 8.230 nan 0.000 0.461 114 K N 0.425 120.839 120.400 0.025 0.000 2.543 114 K HA 0.477 4.798 4.320 0.002 0.000 0.255 114 K C -1.824 174.820 176.600 0.072 0.000 0.934 114 K CA -0.503 55.811 56.287 0.044 0.000 0.810 114 K CB 2.883 35.407 32.500 0.039 0.000 1.315 114 K HN -0.086 nan 8.250 nan 0.000 0.433 115 I N 2.407 123.034 120.570 0.096 0.000 2.647 115 I HA 0.426 4.597 4.170 0.002 0.000 0.295 115 I C -1.449 174.850 176.117 0.303 0.000 1.078 115 I CA -0.331 61.083 61.300 0.190 0.000 1.048 115 I CB 1.918 40.021 38.000 0.171 0.000 1.239 115 I HN 0.750 nan 8.210 nan 0.000 0.421 116 E N 6.196 126.605 120.200 0.348 0.000 2.369 116 E HA 0.613 4.964 4.350 0.002 0.000 0.270 116 E C -1.469 175.271 176.600 0.234 0.000 0.909 116 E CA -0.995 55.585 56.400 0.301 0.000 0.775 116 E CB 2.641 32.428 29.700 0.144 0.000 1.270 116 E HN 0.566 nan 8.360 nan 0.000 0.445 117 R N 0.591 121.090 120.500 -0.001 0.000 2.680 117 R HA 0.552 4.893 4.340 0.002 0.000 0.269 117 R C -1.594 174.533 176.300 -0.287 0.000 1.026 117 R CA -0.785 55.147 56.100 -0.281 0.000 0.889 117 R CB 1.572 31.512 30.300 -0.600 0.000 1.241 117 R HN 0.578 nan 8.270 nan 0.000 0.463 118 D N 0.835 121.051 120.400 -0.307 0.000 2.958 118 D HA 0.226 4.867 4.640 0.002 0.000 0.306 118 D C -0.165 175.984 176.300 -0.252 0.000 1.226 118 D CA -0.819 53.039 54.000 -0.237 0.000 1.032 118 D CB 0.420 41.125 40.800 -0.158 0.000 1.400 118 D HN 0.369 nan 8.370 nan 0.000 0.587 119 K N -1.159 119.134 120.400 -0.178 0.000 2.525 119 K HA 0.110 4.431 4.320 0.002 0.000 0.192 119 K C 1.182 177.693 176.600 -0.149 0.000 1.029 119 K CA 1.128 57.321 56.287 -0.156 0.000 1.029 119 K CB -0.174 32.261 32.500 -0.108 0.000 0.814 119 K HN 0.514 nan 8.250 nan 0.000 0.503 120 K N -1.383 118.923 120.400 -0.157 0.000 2.511 120 K HA 0.096 4.418 4.320 0.002 0.000 0.206 120 K C -0.530 175.993 176.600 -0.129 0.000 1.333 120 K CA 0.157 56.369 56.287 -0.125 0.000 0.957 120 K CB 0.591 33.040 32.500 -0.086 0.000 1.172 120 K HN 0.007 nan 8.250 nan 0.000 0.547 121 D N -0.740 119.560 120.400 -0.166 0.000 2.615 121 D HA 0.250 4.891 4.640 0.002 0.000 0.267 121 D C -1.247 174.931 176.300 -0.204 0.000 1.236 121 D CA -0.704 53.237 54.000 -0.098 0.000 0.839 121 D CB 0.371 41.170 40.800 -0.002 0.000 1.380 121 D HN 0.003 nan 8.370 nan 0.000 0.433 122 Y N -0.636 119.735 120.300 0.119 0.000 2.420 122 Y HA 0.559 5.110 4.550 0.002 0.000 0.334 122 Y C 0.321 176.346 175.900 0.208 0.000 1.094 122 Y CA -0.724 57.483 58.100 0.178 0.000 1.126 122 Y CB 1.967 40.580 38.460 0.256 0.000 1.217 122 Y HN 0.460 nan 8.280 nan 0.000 0.462 123 E N 1.616 122.026 120.200 0.350 0.000 2.275 123 E HA 0.654 5.006 4.350 0.002 0.000 0.270 123 E C -2.118 174.627 176.600 0.243 0.000 0.882 123 E CA -0.655 55.894 56.400 0.249 0.000 0.758 123 E CB 1.780 31.559 29.700 0.132 0.000 1.195 123 E HN 0.470 nan 8.360 nan 0.000 0.419 124 V N 3.938 123.986 119.914 0.222 0.000 2.487 124 V HA 0.390 4.511 4.120 0.002 0.000 0.298 124 V C -0.518 175.629 176.094 0.089 0.000 1.028 124 V CA -0.839 61.566 62.300 0.175 0.000 0.860 124 V CB 1.736 33.703 31.823 0.240 0.000 0.991 124 V HN 0.586 nan 8.190 nan 0.000 0.427 125 K N 4.764 125.196 120.400 0.053 0.000 2.274 125 K HA 0.719 5.040 4.320 0.002 0.000 0.262 125 K C -1.135 175.457 176.600 -0.012 0.000 0.961 125 K CA -0.272 56.020 56.287 0.008 0.000 0.833 125 K CB 1.086 33.591 32.500 0.009 0.000 1.102 125 K HN 0.619 nan 8.250 nan 0.000 0.436 126 L N 2.525 123.717 121.223 -0.051 0.000 2.358 126 L HA 0.356 4.697 4.340 0.002 0.000 0.268 126 L C 1.285 178.127 176.870 -0.047 0.000 1.032 126 L CA -0.700 54.103 54.840 -0.062 0.000 0.805 126 L CB 1.801 43.774 42.059 -0.143 0.000 1.253 126 L HN 0.909 nan 8.230 nan 0.000 0.452 127 S N -0.582 115.100 115.700 -0.031 0.000 2.474 127 S HA -0.136 4.336 4.470 0.002 0.000 0.235 127 S C 1.107 175.696 174.600 -0.017 0.000 0.997 127 S CA 0.959 59.147 58.200 -0.021 0.000 0.949 127 S CB -0.545 62.650 63.200 -0.010 0.000 0.766 127 S HN 0.844 nan 8.310 nan 0.000 0.517 128 N N 1.382 120.069 118.700 -0.021 0.000 2.322 128 N HA 0.081 4.822 4.740 0.002 0.000 0.194 128 N C 0.585 176.083 175.510 -0.020 0.000 1.126 128 N CA 0.103 53.149 53.050 -0.007 0.000 0.845 128 N CB -0.543 37.958 38.487 0.023 0.000 0.976 128 N HN 0.527 nan 8.380 nan 0.000 0.475 129 R N -2.391 118.088 120.500 -0.036 0.000 3.653 129 R HA -0.119 4.222 4.340 0.002 0.000 0.485 129 R C -0.598 175.672 176.300 -0.049 0.000 0.840 129 R CA 1.206 57.286 56.100 -0.034 0.000 1.409 129 R CB -2.635 27.654 30.300 -0.018 0.000 2.089 129 R HN 0.247 nan 8.270 nan 0.000 0.482 130 T N 1.998 116.499 114.554 -0.087 0.000 2.940 130 T HA 0.153 4.504 4.350 0.002 0.000 0.309 130 T C 0.196 174.828 174.700 -0.114 0.000 1.056 130 T CA 0.390 62.416 62.100 -0.123 0.000 1.137 130 T CB 0.879 69.586 68.868 -0.269 0.000 0.976 130 T HN 0.098 nan 8.240 nan 0.000 0.547 131 E N 2.249 122.404 120.200 -0.076 0.000 2.210 131 E HA 0.498 4.849 4.350 0.002 0.000 0.266 131 E C -0.811 175.756 176.600 -0.054 0.000 0.883 131 E CA -0.610 55.763 56.400 -0.045 0.000 0.761 131 E CB 1.747 31.433 29.700 -0.022 0.000 1.156 131 E HN 0.414 nan 8.360 nan 0.000 0.412 132 L N 2.352 123.556 121.223 -0.031 0.000 2.342 132 L HA 0.563 4.904 4.340 0.002 0.000 0.271 132 L C -0.258 176.550 176.870 -0.104 0.000 1.008 132 L CA -0.896 53.876 54.840 -0.112 0.000 0.818 132 L CB 1.614 43.647 42.059 -0.043 0.000 1.296 132 L HN 0.290 nan 8.230 nan 0.000 0.427 133 K N 2.083 122.308 120.400 -0.291 0.000 2.316 133 K HA 0.711 5.032 4.320 0.002 0.000 0.251 133 K C -1.613 174.734 176.600 -0.422 0.000 0.934 133 K CA -0.532 55.665 56.287 -0.150 0.000 0.802 133 K CB 2.379 34.834 32.500 -0.075 0.000 1.171 133 K HN 0.200 nan 8.250 nan 0.000 0.426 134 F N 0.996 121.000 119.950 0.089 0.000 2.576 134 F HA 0.181 4.709 4.527 0.002 0.000 0.313 134 F C 0.403 176.278 175.800 0.125 0.000 1.078 134 F CA -1.071 56.988 58.000 0.099 0.000 0.921 134 F CB 1.353 40.447 39.000 0.158 0.000 1.232 134 F HN 0.585 nan 8.300 nan 0.000 0.459 135 D N 1.012 121.546 120.400 0.224 0.000 2.393 135 D HA 0.082 4.724 4.640 0.002 0.000 0.246 135 D C 0.829 177.183 176.300 0.089 0.000 1.275 135 D CA -0.259 53.803 54.000 0.103 0.000 0.979 135 D CB 0.597 41.410 40.800 0.021 0.000 1.101 135 D HN 0.554 nan 8.370 nan 0.000 0.505 136 L N -1.048 120.139 121.223 -0.059 0.000 2.551 136 L HA -0.011 4.331 4.340 0.002 0.000 0.228 136 L C 1.762 178.315 176.870 -0.528 0.000 1.153 136 L CA 0.714 55.454 54.840 -0.166 0.000 0.851 136 L CB -0.369 41.588 42.059 -0.170 0.000 0.959 136 L HN 0.336 nan 8.230 nan 0.000 0.451 137 K N -0.311 119.844 120.400 -0.408 0.000 2.404 137 K HA 0.099 4.420 4.320 0.002 0.000 0.194 137 K C -0.223 176.147 176.600 -0.383 0.000 1.023 137 K CA -0.050 55.977 56.287 -0.434 0.000 1.094 137 K CB 0.389 32.811 32.500 -0.130 0.000 0.841 137 K HN 0.038 nan 8.250 nan 0.000 0.523 138 F N -0.220 119.815 119.950 0.143 0.000 2.926 138 F HA -0.245 4.283 4.527 0.002 0.000 0.288 138 F C -0.407 175.525 175.800 0.220 0.000 0.756 138 F CA -0.122 57.940 58.000 0.104 0.000 1.292 138 F CB -2.712 36.241 39.000 -0.079 0.000 1.482 138 F HN 0.106 nan 8.300 nan 0.000 0.400 139 N N 1.697 120.554 118.700 0.263 0.000 2.488 139 N HA 0.394 5.135 4.740 0.002 0.000 0.274 139 N C 0.028 175.630 175.510 0.153 0.000 1.111 139 N CA -0.600 52.567 53.050 0.195 0.000 0.974 139 N CB 1.395 39.936 38.487 0.091 0.000 1.089 139 N HN 0.198 nan 8.380 nan 0.000 0.465 140 L N 3.240 124.463 121.223 0.001 0.000 2.499 140 L HA 0.076 4.417 4.340 0.002 0.000 0.273 140 L C 1.101 177.839 176.870 -0.220 0.000 1.195 140 L CA 0.598 55.223 54.840 -0.358 0.000 0.882 140 L CB 0.137 41.937 42.059 -0.431 0.000 1.133 140 L HN 0.631 nan 8.230 nan 0.000 0.483 141 I N -0.566 119.847 120.570 -0.263 0.000 4.338 141 I HA 0.546 4.717 4.170 0.002 0.000 0.329 141 I C -0.530 175.502 176.117 -0.141 0.000 1.378 141 I CA -0.151 61.064 61.300 -0.142 0.000 1.170 141 I CB 0.681 38.633 38.000 -0.079 0.000 1.206 141 I HN 0.470 nan 8.210 nan 0.000 0.432 142 D N 1.276 121.553 120.400 -0.206 0.000 2.787 142 D HA 0.513 5.154 4.640 0.002 0.000 0.215 142 D C -1.486 174.716 176.300 -0.163 0.000 1.246 142 D CA -0.192 53.723 54.000 -0.141 0.000 0.798 142 D CB 2.706 43.446 40.800 -0.101 0.000 1.649 142 D HN 0.160 nan 8.370 nan 0.000 0.507 143 I N 2.146 122.666 120.570 -0.083 0.000 2.436 143 I HA 0.368 4.539 4.170 0.002 0.000 0.289 143 I C -0.830 175.277 176.117 -0.016 0.000 1.010 143 I CA -0.787 60.490 61.300 -0.038 0.000 1.098 143 I CB 1.978 40.002 38.000 0.040 0.000 1.266 143 I HN 0.108 nan 8.210 nan 0.000 0.434 144 D N 5.648 126.036 120.400 -0.020 0.000 2.502 144 D HA 0.406 5.047 4.640 0.002 0.000 0.249 144 D C -0.684 175.612 176.300 -0.006 0.000 1.092 144 D CA -0.410 53.583 54.000 -0.011 0.000 0.839 144 D CB 1.836 42.625 40.800 -0.018 0.000 1.264 144 D HN 0.385 nan 8.370 nan 0.000 0.511 145 N N 0.000 118.705 118.700 0.009 0.000 1.763 145 N HA 0.000 4.741 4.740 0.002 0.000 0.220 145 N CA 0.000 53.058 53.050 0.014 0.000 0.885 145 N CB 0.000 38.510 38.487 0.039 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667