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 2r73_1_B DATA FIRST_RESID 22 DATA SEQUENCE EQLSRHWHTV VLASSDRSLI EEEGPFRNFI QNITVESGNL NGFFLTRKNG DATA SEQUENCE QcIPLYLTAF KTEEARQFKL NYYGTNDVYY ESSKPNEYAK FIFYNYHDGK DATA SEQUENCE VNVVANLFGR TPNLSNEIKK RFEEDFMNRG FRRENILDIS EVDHc 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.641 176.600 0.069 0.000 1.382 22 E CA 0.000 56.436 56.400 0.060 0.000 0.976 22 E CB 0.000 29.734 29.700 0.057 0.000 0.812 23 Q N 1.000 120.851 119.800 0.085 0.000 2.392 23 Q HA 0.197 4.538 4.340 0.002 0.000 0.203 23 Q C 1.471 177.590 176.000 0.199 0.000 0.917 23 Q CA 0.254 56.123 55.803 0.111 0.000 0.939 23 Q CB 0.412 29.221 28.738 0.119 0.000 1.063 23 Q HN 0.240 nan 8.270 nan 0.000 0.516 24 L N -0.293 121.047 121.223 0.194 0.000 2.529 24 L HA 0.157 4.499 4.340 0.002 0.000 0.223 24 L C 1.183 178.274 176.870 0.367 0.000 1.113 24 L CA -0.061 54.989 54.840 0.349 0.000 0.861 24 L CB 0.358 42.466 42.059 0.082 0.000 1.012 24 L HN -0.022 nan 8.230 nan 0.000 0.461 25 S N 1.439 117.241 115.700 0.170 0.000 3.900 25 S HA 0.318 4.789 4.470 0.002 0.000 0.248 25 S C 0.137 174.759 174.600 0.036 0.000 1.310 25 S CA -0.189 58.071 58.200 0.101 0.000 0.915 25 S CB -0.563 62.670 63.200 0.054 0.000 1.588 25 S HN 0.285 nan 8.310 nan 0.000 0.472 26 R N 0.875 121.377 120.500 0.003 0.000 2.829 26 R HA 0.300 4.641 4.340 0.002 0.000 0.267 26 R C -1.167 174.930 176.300 -0.338 0.000 1.051 26 R CA -1.095 54.857 56.100 -0.246 0.000 0.927 26 R CB 0.624 30.587 30.300 -0.562 0.000 1.292 26 R HN 0.717 nan 8.270 nan 0.000 0.445 27 H N -1.443 117.370 119.070 -0.428 0.000 2.551 27 H HA 0.573 5.130 4.556 0.002 0.000 0.358 27 H C -1.040 173.862 175.328 -0.711 0.000 1.151 27 H CA -0.489 55.309 56.048 -0.416 0.000 1.374 27 H CB 0.836 30.403 29.762 -0.325 0.000 1.473 27 H HN 0.341 nan 8.280 nan 0.000 0.574 28 W N -0.189 120.905 121.300 -0.343 0.000 3.032 28 W HA 0.424 5.084 4.660 0.001 0.000 0.341 28 W C -0.781 175.384 176.519 -0.591 0.000 1.202 28 W CA -0.739 56.362 57.345 -0.407 0.000 1.132 28 W CB 1.707 30.878 29.460 -0.482 0.000 1.465 28 W HN 0.580 nan 8.180 nan 0.000 0.576 29 H N 0.550 119.650 119.070 0.051 0.000 2.689 29 H HA 0.269 4.826 4.556 0.002 0.000 0.346 29 H C -0.869 174.454 175.328 -0.007 0.000 1.037 29 H CA -0.677 55.367 56.048 -0.007 0.000 1.234 29 H CB 1.947 31.755 29.762 0.077 0.000 1.572 29 H HN 0.100 nan 8.280 nan 0.000 0.524 30 T N 3.290 117.880 114.554 0.059 0.000 2.769 30 T HA 0.082 4.433 4.350 0.002 0.000 0.293 30 T C 1.558 176.371 174.700 0.189 0.000 0.931 30 T CA -0.117 62.099 62.100 0.193 0.000 1.139 30 T CB 0.523 69.501 68.868 0.184 0.000 0.881 30 T HN 0.328 nan 8.240 nan 0.000 0.532 31 V N 4.154 124.172 119.914 0.174 0.000 2.672 31 V HA 0.142 4.263 4.120 0.002 0.000 0.242 31 V C 0.590 176.699 176.094 0.026 0.000 1.059 31 V CA 0.539 62.892 62.300 0.088 0.000 1.081 31 V CB 0.376 32.231 31.823 0.052 0.000 0.752 31 V HN 0.619 nan 8.190 nan 0.000 0.472 32 V N 0.928 120.812 119.914 -0.050 0.000 2.808 32 V HA 0.492 4.613 4.120 0.002 0.000 0.308 32 V C -0.961 175.094 176.094 -0.064 0.000 1.099 32 V CA -0.444 61.819 62.300 -0.061 0.000 0.920 32 V CB 2.579 34.340 31.823 -0.102 0.000 1.014 32 V HN 0.123 nan 8.190 nan 0.000 0.425 33 L N 3.442 124.649 121.223 -0.026 0.000 2.365 33 L HA 0.958 5.300 4.340 0.002 0.000 0.273 33 L C -0.173 176.595 176.870 -0.169 0.000 1.000 33 L CA -0.503 54.282 54.840 -0.091 0.000 0.819 33 L CB 2.033 44.032 42.059 -0.099 0.000 1.284 33 L HN 0.853 nan 8.230 nan 0.000 0.418 34 A N 2.301 124.921 122.820 -0.334 0.000 2.488 34 A HA 0.761 5.082 4.320 0.002 0.000 0.298 34 A C -1.168 176.003 177.584 -0.688 0.000 1.044 34 A CA -0.421 51.185 52.037 -0.717 0.000 0.693 34 A CB 2.177 20.304 19.000 -1.456 0.000 1.272 34 A HN 0.493 nan 8.150 nan 0.000 0.402 35 S N 0.106 115.527 115.700 -0.464 0.000 2.546 35 S HA 0.539 5.010 4.470 0.002 0.000 0.274 35 S C 1.192 175.690 174.600 -0.169 0.000 1.121 35 S CA 0.229 58.288 58.200 -0.234 0.000 0.887 35 S CB 1.540 64.608 63.200 -0.220 0.000 1.094 35 S HN 1.686 nan 8.310 nan 0.000 0.474 36 S N 2.140 117.634 115.700 -0.343 0.000 2.382 36 S HA -0.074 4.397 4.470 0.002 0.000 0.228 36 S C 0.441 174.872 174.600 -0.282 0.000 1.027 36 S CA 1.214 58.992 58.200 -0.703 0.000 0.991 36 S CB -0.426 62.522 63.200 -0.419 0.000 0.823 36 S HN 0.744 nan 8.310 nan 0.000 0.469 37 D N 0.749 121.054 120.400 -0.157 0.000 2.460 37 D HA 0.319 4.960 4.640 0.002 0.000 0.232 37 D C 0.851 177.115 176.300 -0.060 0.000 1.079 37 D CA -0.697 53.263 54.000 -0.068 0.000 0.864 37 D CB 0.837 41.620 40.800 -0.028 0.000 1.048 37 D HN 0.107 nan 8.370 nan 0.000 0.523 38 R N 2.187 122.662 120.500 -0.041 0.000 2.154 38 R HA -0.219 4.122 4.340 0.002 0.000 0.248 38 R C 1.712 178.001 176.300 -0.018 0.000 1.155 38 R CA 2.021 58.102 56.100 -0.030 0.000 0.979 38 R CB -0.019 30.279 30.300 -0.004 0.000 0.869 38 R HN 0.532 nan 8.270 nan 0.000 0.452 39 S N 0.602 116.300 115.700 -0.003 0.000 2.383 39 S HA -0.166 4.305 4.470 0.002 0.000 0.229 39 S C 2.061 176.663 174.600 0.003 0.000 1.030 39 S CA 1.372 59.576 58.200 0.006 0.000 1.002 39 S CB -0.621 62.589 63.200 0.017 0.000 0.829 39 S HN 0.411 nan 8.310 nan 0.000 0.467 40 L N 1.213 122.441 121.223 0.009 0.000 2.189 40 L HA -0.033 4.308 4.340 0.002 0.000 0.214 40 L C 2.152 179.047 176.870 0.041 0.000 1.097 40 L CA 1.597 56.468 54.840 0.050 0.000 0.764 40 L CB -0.842 41.258 42.059 0.067 0.000 0.900 40 L HN 0.596 nan 8.230 nan 0.000 0.436 41 I N -4.374 116.189 120.570 -0.013 0.000 3.936 41 I HA 0.301 4.472 4.170 0.002 0.000 0.330 41 I C 0.189 176.289 176.117 -0.029 0.000 1.509 41 I CA -0.374 60.902 61.300 -0.039 0.000 1.126 41 I CB 0.155 38.107 38.000 -0.080 0.000 1.115 41 I HN 0.028 nan 8.210 nan 0.000 0.424 42 E N 1.717 121.911 120.200 -0.010 0.000 2.232 42 E HA 0.310 4.661 4.350 0.002 0.000 0.265 42 E C -0.405 176.203 176.600 0.015 0.000 1.001 42 E CA -1.008 55.398 56.400 0.011 0.000 0.870 42 E CB 1.062 30.771 29.700 0.014 0.000 1.175 42 E HN 0.132 nan 8.360 nan 0.000 0.407 43 E N 2.291 122.512 120.200 0.036 0.000 3.056 43 E HA -0.207 4.144 4.350 0.002 0.000 0.264 43 E C 0.054 176.667 176.600 0.021 0.000 0.899 43 E CA 0.965 57.390 56.400 0.041 0.000 0.966 43 E CB 0.029 29.757 29.700 0.047 0.000 0.913 43 E HN 0.544 nan 8.360 nan 0.000 0.522 44 E N -0.672 119.536 120.200 0.014 0.000 4.153 44 E HA -0.160 4.191 4.350 0.002 0.000 0.376 44 E C 0.650 177.227 176.600 -0.038 0.000 0.598 44 E CA 1.315 57.714 56.400 -0.001 0.000 1.343 44 E CB -1.659 28.048 29.700 0.013 0.000 1.793 44 E HN 0.666 nan 8.360 nan 0.000 0.392 45 G N 2.460 111.233 108.800 -0.047 0.000 2.414 45 G HA2 0.233 4.194 3.960 0.002 0.000 0.236 45 G HA3 0.233 4.194 3.960 0.002 0.000 0.236 45 G C -0.787 174.000 174.900 -0.188 0.000 1.293 45 G CA -0.085 44.966 45.100 -0.082 0.000 0.869 45 G HN -0.028 nan 8.290 nan 0.000 0.556 46 P HA -0.092 nan 4.420 nan 0.000 0.221 46 P C 0.630 177.523 177.300 -0.678 0.000 1.145 46 P CA 1.148 63.773 63.100 -0.791 0.000 0.795 46 P CB 0.116 30.883 31.700 -1.556 0.000 0.775 47 F N -1.057 118.762 119.950 -0.219 0.000 2.661 47 F HA 0.299 4.827 4.527 0.002 0.000 0.306 47 F C 1.587 177.222 175.800 -0.275 0.000 1.094 47 F CA -0.522 57.369 58.000 -0.182 0.000 1.254 47 F CB 0.112 39.038 39.000 -0.123 0.000 1.040 47 F HN -0.307 nan 8.300 nan 0.000 0.562 48 R N 2.210 122.607 120.500 -0.172 0.000 3.710 48 R HA 0.126 4.467 4.340 0.002 0.000 0.201 48 R C -0.787 175.156 176.300 -0.595 0.000 1.641 48 R CA 0.045 55.950 56.100 -0.326 0.000 1.390 48 R CB -0.725 29.466 30.300 -0.181 0.000 1.341 48 R HN 0.103 nan 8.270 nan 0.000 0.728 49 N N 2.170 120.484 118.700 -0.643 0.000 2.319 49 N HA 0.274 5.015 4.740 0.002 0.000 0.305 49 N C -1.266 173.859 175.510 -0.642 0.000 1.103 49 N CA -0.331 52.357 53.050 -0.603 0.000 0.815 49 N CB 1.426 39.594 38.487 -0.531 0.000 1.288 49 N HN 0.111 nan 8.380 nan 0.000 0.493 50 F N 1.074 121.077 119.950 0.089 0.000 2.403 50 F HA 0.384 4.912 4.527 0.001 0.000 0.355 50 F C 0.648 176.393 175.800 -0.092 0.000 1.119 50 F CA -1.017 56.966 58.000 -0.027 0.000 1.007 50 F CB 0.848 39.739 39.000 -0.182 0.000 1.194 50 F HN 0.283 nan 8.300 nan 0.000 0.443 51 I N 3.534 123.998 120.570 -0.177 0.000 2.752 51 I HA -0.009 4.162 4.170 0.002 0.000 0.287 51 I C 0.862 176.598 176.117 -0.635 0.000 1.188 51 I CA 0.790 61.574 61.300 -0.861 0.000 1.427 51 I CB 0.630 37.776 38.000 -1.424 0.000 1.365 51 I HN 0.650 nan 8.210 nan 0.000 0.585 52 Q N 4.809 124.176 119.800 -0.721 0.000 2.622 52 Q HA 0.242 4.583 4.340 0.002 0.000 0.208 52 Q C -0.181 175.615 176.000 -0.339 0.000 0.911 52 Q CA 0.522 55.994 55.803 -0.551 0.000 0.893 52 Q CB 0.025 28.262 28.738 -0.836 0.000 1.124 52 Q HN 0.896 nan 8.270 nan 0.000 0.634 53 N N -1.042 117.505 118.700 -0.256 0.000 2.823 53 N HA 0.541 5.282 4.740 0.002 0.000 0.251 53 N C -1.492 174.001 175.510 -0.027 0.000 1.392 53 N CA -0.564 52.455 53.050 -0.052 0.000 0.864 53 N CB 1.492 40.005 38.487 0.042 0.000 1.481 53 N HN -0.065 nan 8.380 nan 0.000 0.508 54 I N 0.325 120.950 120.570 0.091 0.000 2.569 54 I HA 0.437 4.608 4.170 0.002 0.000 0.296 54 I C -0.683 175.469 176.117 0.059 0.000 1.028 54 I CA -0.729 60.597 61.300 0.045 0.000 1.082 54 I CB 2.418 40.452 38.000 0.055 0.000 1.264 54 I HN 0.571 nan 8.210 nan 0.000 0.429 55 T N 4.762 119.329 114.554 0.022 0.000 2.812 55 T HA 0.310 4.661 4.350 0.002 0.000 0.282 55 T C -0.752 173.946 174.700 -0.004 0.000 0.990 55 T CA -0.356 61.756 62.100 0.020 0.000 0.960 55 T CB 2.017 70.897 68.868 0.021 0.000 0.948 55 T HN 0.294 nan 8.240 nan 0.000 0.438 56 V N 3.589 123.509 119.914 0.010 0.000 2.509 56 V HA 0.646 4.767 4.120 0.002 0.000 0.284 56 V C -0.463 175.638 176.094 0.011 0.000 1.047 56 V CA -0.198 62.107 62.300 0.008 0.000 0.952 56 V CB 1.260 33.102 31.823 0.031 0.000 0.988 56 V HN 0.875 nan 8.190 nan 0.000 0.469 57 E N 4.527 124.731 120.200 0.008 0.000 2.378 57 E HA 0.283 4.634 4.350 0.002 0.000 0.282 57 E C -0.377 176.242 176.600 0.031 0.000 0.910 57 E CA 0.020 56.428 56.400 0.013 0.000 0.816 57 E CB 1.519 31.216 29.700 -0.004 0.000 1.359 57 E HN 0.908 nan 8.360 nan 0.000 0.397 58 S N 2.713 118.441 115.700 0.046 0.000 3.748 58 S HA -0.192 4.279 4.470 0.002 0.000 0.329 58 S C 0.965 175.616 174.600 0.086 0.000 1.104 58 S CA 1.491 59.730 58.200 0.064 0.000 0.954 58 S CB -1.701 61.544 63.200 0.076 0.000 0.910 58 S HN 1.236 nan 8.310 nan 0.000 0.494 59 G N 0.219 109.072 108.800 0.088 0.000 2.212 59 G HA2 -0.347 3.614 3.960 0.002 0.000 0.266 59 G HA3 -0.347 3.614 3.960 0.002 0.000 0.266 59 G C -0.148 174.867 174.900 0.193 0.000 0.978 59 G CA 0.340 45.518 45.100 0.130 0.000 0.632 59 G HN 0.659 nan 8.290 nan 0.000 0.537 60 N N 0.344 119.112 118.700 0.114 0.000 2.524 60 N HA 0.515 5.256 4.740 0.002 0.000 0.283 60 N C 0.284 175.758 175.510 -0.061 0.000 1.142 60 N CA -0.200 52.876 53.050 0.043 0.000 0.984 60 N CB 1.042 39.452 38.487 -0.129 0.000 1.155 60 N HN 0.259 nan 8.380 nan 0.000 0.467 61 L N 2.082 123.203 121.223 -0.170 0.000 2.259 61 L HA 0.305 4.646 4.340 0.002 0.000 0.288 61 L C 0.032 176.775 176.870 -0.213 0.000 1.051 61 L CA -0.572 54.124 54.840 -0.239 0.000 0.824 61 L CB 0.279 42.066 42.059 -0.454 0.000 1.206 61 L HN 0.202 nan 8.230 nan 0.000 0.429 62 N N 3.443 122.067 118.700 -0.128 0.000 2.558 62 N HA 0.241 4.983 4.740 0.002 0.000 0.233 62 N C 0.152 175.653 175.510 -0.014 0.000 1.038 62 N CA -0.042 52.971 53.050 -0.061 0.000 0.934 62 N CB 1.988 40.462 38.487 -0.022 0.000 1.175 62 N HN 0.726 nan 8.380 nan 0.000 0.512 63 G N 1.064 109.866 108.800 0.003 0.000 2.348 63 G HA2 0.402 4.363 3.960 0.002 0.000 0.312 63 G HA3 0.402 4.363 3.960 0.002 0.000 0.312 63 G C -1.001 173.929 174.900 0.049 0.000 1.126 63 G CA -0.305 44.760 45.100 -0.058 0.000 0.865 63 G HN 0.358 nan 8.290 nan 0.000 0.474 64 F N 3.625 123.369 119.950 -0.345 0.000 2.375 64 F HA 0.761 5.289 4.527 0.001 0.000 0.361 64 F C -1.530 173.999 175.800 -0.451 0.000 1.117 64 F CA -2.679 55.089 58.000 -0.387 0.000 1.037 64 F CB 0.548 39.375 39.000 -0.288 0.000 1.192 64 F HN 0.265 nan 8.300 nan 0.000 0.452 65 F N 4.924 124.609 119.950 -0.442 0.000 2.613 65 F HA 0.720 5.248 4.527 0.001 0.000 0.342 65 F C -0.729 174.798 175.800 -0.456 0.000 1.066 65 F CA -1.137 56.573 58.000 -0.483 0.000 1.002 65 F CB 1.478 40.309 39.000 -0.281 0.000 1.319 65 F HN 0.219 nan 8.300 nan 0.000 0.495 66 L N 0.441 121.641 121.223 -0.039 0.000 2.381 66 L HA 0.696 5.038 4.340 0.002 0.000 0.268 66 L C -0.627 176.343 176.870 0.166 0.000 0.997 66 L CA -0.473 54.386 54.840 0.030 0.000 0.818 66 L CB 2.503 44.565 42.059 0.005 0.000 1.310 66 L HN 0.629 nan 8.230 nan 0.000 0.416 67 T N 1.470 116.104 114.554 0.134 0.000 2.923 67 T HA 0.335 4.686 4.350 0.002 0.000 0.311 67 T C -1.104 173.679 174.700 0.139 0.000 1.183 67 T CA -0.628 61.551 62.100 0.131 0.000 1.020 67 T CB 1.848 70.711 68.868 -0.007 0.000 1.165 67 T HN 0.608 nan 8.240 nan 0.000 0.482 68 R N 3.407 124.005 120.500 0.164 0.000 2.235 68 R HA 0.354 4.695 4.340 0.002 0.000 0.338 68 R C -0.659 175.688 176.300 0.078 0.000 1.087 68 R CA -0.550 55.621 56.100 0.119 0.000 0.948 68 R CB 0.104 30.484 30.300 0.133 0.000 1.099 68 R HN 0.259 nan 8.270 nan 0.000 0.483 69 K N 4.020 124.459 120.400 0.064 0.000 2.414 69 K HA 0.169 4.490 4.320 0.002 0.000 0.251 69 K C -0.639 175.990 176.600 0.048 0.000 1.037 69 K CA -0.549 55.769 56.287 0.052 0.000 0.980 69 K CB 1.084 33.616 32.500 0.053 0.000 1.280 69 K HN 0.674 nan 8.250 nan 0.000 0.451 70 N N 1.698 120.423 118.700 0.043 0.000 2.862 70 N HA -0.160 4.581 4.740 0.002 0.000 0.246 70 N C 0.681 176.213 175.510 0.036 0.000 1.111 70 N CA 1.083 54.156 53.050 0.037 0.000 0.688 70 N CB -1.220 37.288 38.487 0.035 0.000 1.018 70 N HN 0.977 nan 8.380 nan 0.000 0.556 71 G N -1.257 107.566 108.800 0.039 0.000 2.245 71 G HA2 -0.351 3.610 3.960 0.002 0.000 0.264 71 G HA3 -0.351 3.610 3.960 0.002 0.000 0.264 71 G C -0.076 174.845 174.900 0.036 0.000 0.985 71 G CA 0.826 45.947 45.100 0.035 0.000 0.625 71 G HN 0.446 nan 8.290 nan 0.000 0.536 72 Q N -0.327 119.498 119.800 0.041 0.000 2.245 72 Q HA 0.515 4.856 4.340 0.002 0.000 0.256 72 Q C -0.133 175.900 176.000 0.056 0.000 0.942 72 Q CA -0.413 55.416 55.803 0.043 0.000 0.896 72 Q CB 1.763 30.526 28.738 0.042 0.000 1.272 72 Q HN 0.307 nan 8.270 nan 0.000 0.442 73 c N 4.505 123.138 118.600 0.055 0.000 2.349 73 c HA 0.464 5.036 4.570 0.002 0.000 0.348 73 c C 0.808 174.945 174.090 0.079 0.000 1.223 73 c CA -0.608 55.762 56.329 0.069 0.000 1.746 73 c CB -1.758 40.783 42.510 0.052 0.000 2.360 73 c HN 0.625 nan 8.230 nan 0.000 0.533 74 I N 2.290 122.914 120.570 0.090 0.000 2.693 74 I HA 0.657 4.828 4.170 0.002 0.000 0.303 74 I C -2.835 173.357 176.117 0.124 0.000 1.025 74 I CA -2.689 58.673 61.300 0.104 0.000 1.086 74 I CB 1.546 39.602 38.000 0.094 0.000 1.268 74 I HN 0.233 nan 8.210 nan 0.000 0.440 75 P HA 0.305 nan 4.420 nan 0.000 0.272 75 P C -1.198 176.186 177.300 0.140 0.000 1.223 75 P CA -0.220 63.019 63.100 0.232 0.000 0.784 75 P CB 0.661 32.557 31.700 0.327 0.000 0.923 76 L N 3.081 124.323 121.223 0.032 0.000 2.516 76 L HA 0.434 4.775 4.340 0.002 0.000 0.267 76 L C -1.977 174.835 176.870 -0.097 0.000 0.957 76 L CA -0.541 54.300 54.840 0.001 0.000 0.860 76 L CB 0.994 43.011 42.059 -0.070 0.000 1.265 76 L HN 0.232 nan 8.230 nan 0.000 0.403 77 Y N 5.835 126.212 120.300 0.128 0.000 2.356 77 Y HA 0.655 5.206 4.550 0.001 0.000 0.334 77 Y C -0.501 175.412 175.900 0.022 0.000 0.958 77 Y CA -0.547 57.626 58.100 0.121 0.000 1.196 77 Y CB 1.358 39.855 38.460 0.062 0.000 1.137 77 Y HN 0.390 nan 8.280 nan 0.000 0.485 78 L N 3.493 124.783 121.223 0.112 0.000 2.346 78 L HA 0.655 4.996 4.340 0.002 0.000 0.276 78 L C -0.339 176.533 176.870 0.003 0.000 1.006 78 L CA -0.670 54.153 54.840 -0.030 0.000 0.817 78 L CB 2.117 44.031 42.059 -0.242 0.000 1.272 78 L HN 0.479 nan 8.230 nan 0.000 0.421 79 T N 1.969 116.490 114.554 -0.056 0.000 2.786 79 T HA 0.565 4.916 4.350 0.002 0.000 0.283 79 T C -0.122 174.420 174.700 -0.264 0.000 0.992 79 T CA -0.461 61.502 62.100 -0.228 0.000 0.954 79 T CB 1.655 70.284 68.868 -0.398 0.000 0.934 79 T HN 0.634 nan 8.240 nan 0.000 0.440 80 A N 3.977 126.635 122.820 -0.270 0.000 2.341 80 A HA 0.698 5.020 4.320 0.002 0.000 0.326 80 A C -0.370 177.219 177.584 0.009 0.000 1.402 80 A CA -0.607 51.369 52.037 -0.102 0.000 0.957 80 A CB -0.374 18.496 19.000 -0.217 0.000 1.151 80 A HN 0.714 nan 8.150 nan 0.000 0.533 81 F N 1.813 121.877 119.950 0.189 0.000 2.418 81 F HA 0.322 4.850 4.527 0.002 0.000 0.341 81 F C 1.310 177.296 175.800 0.309 0.000 1.120 81 F CA -0.143 57.987 58.000 0.216 0.000 1.232 81 F CB 1.003 40.070 39.000 0.111 0.000 1.175 81 F HN 0.633 nan 8.300 nan 0.000 0.569 82 K N -0.011 120.624 120.400 0.391 0.000 2.180 82 K HA 0.574 4.895 4.320 0.002 0.000 0.251 82 K C -0.144 176.448 176.600 -0.014 0.000 1.014 82 K CA -0.561 55.750 56.287 0.040 0.000 0.913 82 K CB 0.746 33.267 32.500 0.035 0.000 1.008 82 K HN 0.767 nan 8.250 nan 0.000 0.490 83 T N -2.390 112.066 114.554 -0.163 0.000 2.742 83 T HA 0.239 4.591 4.350 0.002 0.000 0.282 83 T C 0.496 175.142 174.700 -0.090 0.000 1.025 83 T CA -0.916 61.128 62.100 -0.094 0.000 1.020 83 T CB 1.358 70.161 68.868 -0.107 0.000 1.317 83 T HN 0.556 nan 8.240 nan 0.000 0.538 84 E N 0.425 120.592 120.200 -0.054 0.000 2.216 84 E HA 0.063 4.414 4.350 0.002 0.000 0.192 84 E C 0.402 176.979 176.600 -0.039 0.000 0.988 84 E CA 0.595 56.974 56.400 -0.036 0.000 0.834 84 E CB -0.008 29.682 29.700 -0.017 0.000 0.772 84 E HN 0.568 nan 8.360 nan 0.000 0.479 85 E N 0.847 121.017 120.200 -0.050 0.000 2.392 85 E HA 0.291 4.642 4.350 0.002 0.000 0.256 85 E C -0.072 176.501 176.600 -0.046 0.000 1.145 85 E CA -0.230 56.155 56.400 -0.026 0.000 0.929 85 E CB 0.507 30.208 29.700 0.002 0.000 0.998 85 E HN 0.008 nan 8.360 nan 0.000 0.442 86 A N 2.065 124.896 122.820 0.017 0.000 2.454 86 A HA 0.102 4.423 4.320 0.002 0.000 0.260 86 A C 0.492 178.113 177.584 0.062 0.000 1.106 86 A CA -0.031 52.029 52.037 0.037 0.000 0.780 86 A CB -0.219 18.824 19.000 0.070 0.000 1.044 86 A HN 0.692 nan 8.150 nan 0.000 0.498 87 R N -0.222 120.308 120.500 0.050 0.000 3.591 87 R HA -0.211 4.130 4.340 0.002 0.000 0.268 87 R C 0.166 176.529 176.300 0.104 0.000 1.102 87 R CA 1.536 57.743 56.100 0.179 0.000 0.732 87 R CB -1.458 29.035 30.300 0.323 0.000 1.117 87 R HN 0.888 nan 8.270 nan 0.000 0.472 88 Q N 0.276 119.914 119.800 -0.270 0.000 2.342 88 Q HA 0.619 4.960 4.340 0.002 0.000 0.267 88 Q C -1.085 174.543 176.000 -0.620 0.000 1.038 88 Q CA -0.628 54.967 55.803 -0.347 0.000 0.832 88 Q CB 1.034 29.570 28.738 -0.338 0.000 1.323 88 Q HN 0.060 nan 8.270 nan 0.000 0.448 89 F N 0.816 120.734 119.950 -0.053 0.000 2.640 89 F HA 0.552 5.081 4.527 0.002 0.000 0.324 89 F C -0.502 175.309 175.800 0.018 0.000 1.077 89 F CA -0.959 57.057 58.000 0.028 0.000 0.965 89 F CB 1.821 40.865 39.000 0.075 0.000 1.351 89 F HN 0.344 nan 8.300 nan 0.000 0.487 90 K N 1.350 121.920 120.400 0.284 0.000 2.345 90 K HA 0.734 5.055 4.320 0.002 0.000 0.255 90 K C -2.101 174.641 176.600 0.236 0.000 0.934 90 K CA -0.729 55.677 56.287 0.199 0.000 0.801 90 K CB 1.876 34.463 32.500 0.144 0.000 1.137 90 K HN 0.576 nan 8.250 nan 0.000 0.424 91 L N 4.141 125.449 121.223 0.142 0.000 2.404 91 L HA 0.388 4.729 4.340 0.002 0.000 0.272 91 L C -1.212 175.751 176.870 0.155 0.000 0.980 91 L CA -0.297 54.612 54.840 0.115 0.000 0.836 91 L CB 1.646 43.647 42.059 -0.097 0.000 1.238 91 L HN 0.699 nan 8.230 nan 0.000 0.408 92 N N 4.370 123.186 118.700 0.194 0.000 2.411 92 N HA 0.274 5.015 4.740 0.002 0.000 0.259 92 N C -1.929 173.750 175.510 0.282 0.000 1.103 92 N CA -0.115 53.052 53.050 0.196 0.000 0.954 92 N CB 0.480 39.058 38.487 0.152 0.000 1.085 92 N HN 0.659 nan 8.380 nan 0.000 0.485 93 Y N 4.907 125.275 120.300 0.114 0.000 2.226 93 Y HA 0.103 4.654 4.550 0.001 0.000 0.314 93 Y C -1.468 174.580 175.900 0.246 0.000 1.268 93 Y CA -0.582 57.596 58.100 0.130 0.000 1.271 93 Y CB -0.517 37.957 38.460 0.024 0.000 1.294 93 Y HN 0.582 nan 8.280 nan 0.000 0.392 94 Y N 3.348 123.401 120.300 -0.412 0.000 3.078 94 Y HA 0.042 4.592 4.550 0.001 0.000 0.202 94 Y C 1.031 176.924 175.900 -0.013 0.000 1.322 94 Y CA 1.974 59.849 58.100 -0.375 0.000 1.118 94 Y CB -1.140 36.888 38.460 -0.720 0.000 1.343 94 Y HN 1.514 nan 8.280 nan 0.000 0.499 95 G N -1.196 107.736 108.800 0.219 0.000 2.447 95 G HA2 0.074 4.035 3.960 0.002 0.000 0.220 95 G HA3 0.074 4.035 3.960 0.002 0.000 0.220 95 G C -0.411 174.640 174.900 0.251 0.000 1.261 95 G CA -0.607 44.670 45.100 0.296 0.000 1.000 95 G HN 0.486 nan 8.290 nan 0.000 0.515 96 T N 1.757 116.480 114.554 0.281 0.000 2.929 96 T HA 0.691 5.042 4.350 0.002 0.000 0.284 96 T C -0.141 174.775 174.700 0.359 0.000 1.014 96 T CA -0.652 61.600 62.100 0.254 0.000 1.051 96 T CB 1.184 70.148 68.868 0.160 0.000 1.028 96 T HN 0.651 nan 8.240 nan 0.000 0.485 97 N N 2.086 120.951 118.700 0.276 0.000 2.397 97 N HA 0.238 4.979 4.740 0.002 0.000 0.291 97 N C -1.843 173.804 175.510 0.230 0.000 1.065 97 N CA -0.610 52.594 53.050 0.257 0.000 0.884 97 N CB 2.209 40.735 38.487 0.065 0.000 1.551 97 N HN 0.539 nan 8.380 nan 0.000 0.487 98 D N 1.549 122.159 120.400 0.350 0.000 2.317 98 D HA 0.238 4.879 4.640 0.002 0.000 0.234 98 D C -0.140 176.311 176.300 0.251 0.000 1.112 98 D CA -0.091 54.066 54.000 0.263 0.000 0.840 98 D CB 2.170 43.205 40.800 0.392 0.000 1.078 98 D HN 0.071 nan 8.370 nan 0.000 0.486 99 V N 3.683 123.673 119.914 0.126 0.000 2.394 99 V HA 0.252 4.373 4.120 0.002 0.000 0.282 99 V C -0.661 175.558 176.094 0.208 0.000 1.031 99 V CA -0.653 61.819 62.300 0.288 0.000 0.881 99 V CB 0.586 32.590 31.823 0.303 0.000 0.982 99 V HN 0.361 nan 8.190 nan 0.000 0.451 100 Y N 4.205 124.786 120.300 0.468 0.000 2.335 100 Y HA 0.526 5.078 4.550 0.002 0.000 0.338 100 Y C -0.384 175.686 175.900 0.284 0.000 0.977 100 Y CA -0.663 57.660 58.100 0.373 0.000 1.114 100 Y CB 1.629 40.270 38.460 0.302 0.000 1.182 100 Y HN 0.671 nan 8.280 nan 0.000 0.463 101 Y N 3.694 124.131 120.300 0.229 0.000 2.360 101 Y HA 0.637 5.188 4.550 0.002 0.000 0.337 101 Y C -0.897 174.942 175.900 -0.101 0.000 1.039 101 Y CA -1.084 56.908 58.100 -0.180 0.000 1.109 101 Y CB 1.077 39.421 38.460 -0.195 0.000 1.201 101 Y HN 0.720 nan 8.280 nan 0.000 0.458 102 E N 2.965 122.592 120.200 -0.955 0.000 2.413 102 E HA 0.650 5.001 4.350 0.002 0.000 0.277 102 E C -1.574 174.553 176.600 -0.789 0.000 0.958 102 E CA -1.388 54.554 56.400 -0.763 0.000 0.779 102 E CB 2.197 31.743 29.700 -0.258 0.000 1.278 102 E HN 0.445 nan 8.360 nan 0.000 0.456 103 S N 0.240 115.611 115.700 -0.549 0.000 2.581 103 S HA 0.113 4.584 4.470 0.002 0.000 0.306 103 S C -0.300 174.121 174.600 -0.299 0.000 1.080 103 S CA -0.048 57.839 58.200 -0.522 0.000 0.925 103 S CB 0.913 63.664 63.200 -0.749 0.000 1.128 103 S HN 0.696 nan 8.310 nan 0.000 0.451 104 S N 3.070 118.735 115.700 -0.059 0.000 2.603 104 S HA 0.267 4.738 4.470 0.002 0.000 0.220 104 S C 0.469 175.072 174.600 0.004 0.000 0.967 104 S CA 0.253 58.478 58.200 0.041 0.000 0.920 104 S CB -0.198 63.106 63.200 0.173 0.000 0.773 104 S HN 0.551 nan 8.310 nan 0.000 0.529 105 K N 0.984 121.271 120.400 -0.189 0.000 3.088 105 K HA 0.447 4.768 4.320 0.002 0.000 0.193 105 K C -2.700 173.769 176.600 -0.218 0.000 1.176 105 K CA -1.724 54.503 56.287 -0.101 0.000 0.907 105 K CB 0.854 33.428 32.500 0.123 0.000 1.139 105 K HN -0.136 nan 8.250 nan 0.000 0.597 106 P HA -0.233 nan 4.420 nan 0.000 0.219 106 P C 0.322 177.685 177.300 0.105 0.000 1.153 106 P CA 1.270 64.369 63.100 -0.002 0.000 0.865 106 P CB 0.206 31.941 31.700 0.059 0.000 0.788 107 N N -1.517 117.227 118.700 0.073 0.000 2.412 107 N HA -0.052 4.689 4.740 0.002 0.000 0.184 107 N C 1.514 177.083 175.510 0.098 0.000 1.101 107 N CA 0.567 53.667 53.050 0.083 0.000 0.881 107 N CB 0.163 38.675 38.487 0.042 0.000 0.969 107 N HN 0.365 nan 8.380 nan 0.000 0.459 108 E N -0.680 119.604 120.200 0.140 0.000 2.228 108 E HA 0.016 4.367 4.350 0.002 0.000 0.197 108 E C -0.351 176.493 176.600 0.407 0.000 0.909 108 E CA 0.173 56.704 56.400 0.218 0.000 0.911 108 E CB 0.510 30.353 29.700 0.238 0.000 0.887 108 E HN 0.264 nan 8.360 nan 0.000 0.481 109 Y N -1.512 118.969 120.300 0.302 0.000 2.677 109 Y HA 0.779 5.330 4.550 0.002 0.000 0.334 109 Y C -1.346 174.648 175.900 0.157 0.000 1.154 109 Y CA -1.262 57.023 58.100 0.309 0.000 1.070 109 Y CB 1.232 39.768 38.460 0.126 0.000 1.294 109 Y HN -0.130 nan 8.280 nan 0.000 0.475 110 A N 1.886 124.759 122.820 0.088 0.000 2.437 110 A HA 0.637 4.959 4.320 0.002 0.000 0.293 110 A C -1.710 175.752 177.584 -0.204 0.000 1.038 110 A CA -1.114 50.807 52.037 -0.194 0.000 0.708 110 A CB 1.276 19.987 19.000 -0.482 0.000 1.251 110 A HN 0.682 nan 8.150 nan 0.000 0.409 111 K N 1.258 121.480 120.400 -0.297 0.000 2.185 111 K HA 0.645 4.966 4.320 0.002 0.000 0.269 111 K C -1.696 174.592 176.600 -0.520 0.000 0.987 111 K CA -0.069 56.044 56.287 -0.290 0.000 0.865 111 K CB 1.505 33.975 32.500 -0.050 0.000 1.090 111 K HN 0.529 nan 8.250 nan 0.000 0.450 112 F N 3.202 122.984 119.950 -0.281 0.000 2.499 112 F HA 0.412 4.940 4.527 0.002 0.000 0.333 112 F C -0.076 175.591 175.800 -0.221 0.000 1.138 112 F CA -0.743 57.157 58.000 -0.166 0.000 0.945 112 F CB 1.096 39.932 39.000 -0.273 0.000 1.181 112 F HN 0.220 nan 8.300 nan 0.000 0.435 113 I N 4.736 125.396 120.570 0.150 0.000 2.312 113 I HA 0.280 4.452 4.170 0.002 0.000 0.290 113 I C -1.000 175.263 176.117 0.243 0.000 1.008 113 I CA -0.591 60.724 61.300 0.026 0.000 1.226 113 I CB 0.799 38.805 38.000 0.011 0.000 1.371 113 I HN 0.296 nan 8.210 nan 0.000 0.468 114 F N 6.044 125.888 119.950 -0.177 0.000 2.385 114 F HA 0.351 4.879 4.527 0.002 0.000 0.360 114 F C -0.217 175.403 175.800 -0.300 0.000 1.122 114 F CA -1.342 56.576 58.000 -0.135 0.000 1.090 114 F CB 0.397 39.300 39.000 -0.162 0.000 1.150 114 F HN 0.277 nan 8.300 nan 0.000 0.472 115 Y N 2.571 123.027 120.300 0.260 0.000 2.518 115 Y HA 0.164 4.715 4.550 0.002 0.000 0.344 115 Y C 0.840 176.706 175.900 -0.057 0.000 0.982 115 Y CA -0.295 57.840 58.100 0.059 0.000 1.234 115 Y CB 0.599 39.123 38.460 0.106 0.000 1.114 115 Y HN 0.506 nan 8.280 nan 0.000 0.515 116 N N 3.643 122.319 118.700 -0.040 0.000 2.444 116 N HA 0.124 4.866 4.740 0.002 0.000 0.271 116 N C -1.687 173.772 175.510 -0.085 0.000 1.069 116 N CA -0.281 52.777 53.050 0.013 0.000 0.965 116 N CB 0.584 39.066 38.487 -0.009 0.000 1.092 116 N HN 0.495 nan 8.380 nan 0.000 0.476 117 Y N 2.144 122.571 120.300 0.211 0.000 2.342 117 Y HA 0.246 4.797 4.550 0.002 0.000 0.338 117 Y C -0.276 175.770 175.900 0.244 0.000 0.965 117 Y CA -0.765 57.449 58.100 0.190 0.000 1.159 117 Y CB 0.863 39.411 38.460 0.147 0.000 1.157 117 Y HN 0.572 nan 8.280 nan 0.000 0.486 118 H N 3.232 122.426 119.070 0.208 0.000 3.108 118 H HA 0.279 4.836 4.556 0.002 0.000 0.329 118 H C -0.957 174.442 175.328 0.117 0.000 0.978 118 H CA -1.146 54.997 56.048 0.158 0.000 1.413 118 H CB 0.594 30.454 29.762 0.163 0.000 1.670 118 H HN 0.665 nan 8.280 nan 0.000 0.512 119 D N 4.482 124.741 120.400 -0.236 0.000 2.705 119 D HA -0.169 4.472 4.640 0.002 0.000 0.240 119 D C 1.219 177.498 176.300 -0.034 0.000 1.137 119 D CA 1.716 55.602 54.000 -0.189 0.000 0.677 119 D CB -1.242 39.380 40.800 -0.298 0.000 1.049 119 D HN 1.157 nan 8.370 nan 0.000 0.427 120 G N -0.094 108.725 108.800 0.032 0.000 2.257 120 G HA2 -0.398 3.563 3.960 0.002 0.000 0.267 120 G HA3 -0.398 3.563 3.960 0.002 0.000 0.267 120 G C 0.439 175.395 174.900 0.093 0.000 0.984 120 G CA 1.140 46.279 45.100 0.065 0.000 0.626 120 G HN 0.626 nan 8.290 nan 0.000 0.540 121 K N 0.175 120.631 120.400 0.094 0.000 2.110 121 K HA 0.629 4.950 4.320 0.002 0.000 0.263 121 K C -0.403 176.258 176.600 0.100 0.000 0.975 121 K CA -0.608 55.736 56.287 0.095 0.000 0.895 121 K CB 1.461 34.016 32.500 0.091 0.000 1.060 121 K HN 0.073 nan 8.250 nan 0.000 0.448 122 V N 3.298 123.241 119.914 0.049 0.000 2.444 122 V HA 0.346 4.467 4.120 0.002 0.000 0.294 122 V C -0.873 175.204 176.094 -0.027 0.000 1.022 122 V CA -0.915 61.356 62.300 -0.048 0.000 0.850 122 V CB 1.355 33.132 31.823 -0.076 0.000 0.992 122 V HN 0.877 nan 8.190 nan 0.000 0.426 123 N N 1.772 120.438 118.700 -0.057 0.000 2.469 123 N HA 0.779 5.520 4.740 0.002 0.000 0.286 123 N C -1.487 173.976 175.510 -0.079 0.000 1.275 123 N CA -0.588 52.431 53.050 -0.051 0.000 0.790 123 N CB 2.661 41.111 38.487 -0.062 0.000 1.446 123 N HN 0.514 nan 8.380 nan 0.000 0.501 124 V N 1.003 120.852 119.914 -0.107 0.000 2.656 124 V HA 0.680 4.801 4.120 0.002 0.000 0.307 124 V C -1.520 174.436 176.094 -0.231 0.000 1.051 124 V CA -0.416 61.787 62.300 -0.161 0.000 0.893 124 V CB 1.535 33.319 31.823 -0.066 0.000 0.999 124 V HN 0.382 nan 8.190 nan 0.000 0.426 125 V N 6.778 126.496 119.914 -0.327 0.000 2.409 125 V HA 0.765 4.886 4.120 0.002 0.000 0.290 125 V C 0.343 176.176 176.094 -0.435 0.000 1.017 125 V CA -0.166 61.882 62.300 -0.421 0.000 0.841 125 V CB 1.378 32.813 31.823 -0.647 0.000 1.003 125 V HN 1.133 nan 8.190 nan 0.000 0.426 126 A N 5.057 127.666 122.820 -0.351 0.000 2.290 126 A HA 0.703 5.024 4.320 0.002 0.000 0.310 126 A C -0.096 177.394 177.584 -0.156 0.000 1.202 126 A CA -0.608 51.299 52.037 -0.217 0.000 0.837 126 A CB 0.422 19.357 19.000 -0.109 0.000 1.139 126 A HN 0.766 nan 8.150 nan 0.000 0.509 127 N N 1.718 120.256 118.700 -0.269 0.000 2.372 127 N HA 0.422 5.163 4.740 0.002 0.000 0.291 127 N C -1.659 173.562 175.510 -0.482 0.000 1.024 127 N CA -0.476 52.346 53.050 -0.380 0.000 0.873 127 N CB 2.285 40.389 38.487 -0.639 0.000 1.206 127 N HN 0.500 nan 8.380 nan 0.000 0.486 128 L N 3.796 124.701 121.223 -0.530 0.000 2.294 128 L HA 0.543 4.884 4.340 0.002 0.000 0.283 128 L C -1.322 175.543 176.870 -0.008 0.000 1.015 128 L CA -0.394 54.092 54.840 -0.591 0.000 0.831 128 L CB 0.133 41.513 42.059 -1.132 0.000 1.217 128 L HN 0.428 nan 8.230 nan 0.000 0.420 129 F N 2.977 122.889 119.950 -0.062 0.000 2.450 129 F HA 0.717 5.245 4.527 0.002 0.000 0.332 129 F C 0.992 176.966 175.800 0.290 0.000 1.093 129 F CA -0.944 57.108 58.000 0.085 0.000 1.003 129 F CB 2.238 41.188 39.000 -0.083 0.000 1.151 129 F HN 0.603 nan 8.300 nan 0.000 0.474 130 G N 1.753 110.926 108.800 0.621 0.000 2.481 130 G HA2 0.320 4.281 3.960 0.002 0.000 0.315 130 G HA3 0.320 4.281 3.960 0.002 0.000 0.315 130 G C 0.220 175.452 174.900 0.553 0.000 1.231 130 G CA -0.585 44.841 45.100 0.543 0.000 0.968 130 G HN 0.494 nan 8.290 nan 0.000 0.482 131 R N -0.544 120.128 120.500 0.285 0.000 2.148 131 R HA 0.014 4.355 4.340 0.002 0.000 0.227 131 R C 1.356 177.682 176.300 0.043 0.000 1.103 131 R CA 1.186 57.192 56.100 -0.157 0.000 0.983 131 R CB -0.467 29.715 30.300 -0.196 0.000 0.874 131 R HN 0.714 nan 8.270 nan 0.000 0.451 132 T N -2.906 111.734 114.554 0.144 0.000 2.930 132 T HA 0.339 4.690 4.350 0.002 0.000 0.290 132 T C -2.115 172.490 174.700 -0.159 0.000 1.052 132 T CA -1.941 60.187 62.100 0.047 0.000 1.017 132 T CB 2.797 71.658 68.868 -0.013 0.000 1.137 132 T HN -0.173 nan 8.240 nan 0.000 0.511 133 P HA -0.077 nan 4.420 nan 0.000 0.222 133 P C 0.011 177.219 177.300 -0.153 0.000 1.142 133 P CA 0.913 63.653 63.100 -0.601 0.000 0.788 133 P CB 0.153 31.499 31.700 -0.590 0.000 0.767 134 N N -0.742 117.902 118.700 -0.092 0.000 2.262 134 N HA 0.470 5.211 4.740 0.002 0.000 0.295 134 N C -0.997 174.518 175.510 0.009 0.000 1.161 134 N CA -0.610 52.424 53.050 -0.026 0.000 0.767 134 N CB 2.067 40.534 38.487 -0.034 0.000 1.499 134 N HN -0.120 nan 8.380 nan 0.000 0.476 135 L N 0.449 121.680 121.223 0.012 0.000 2.333 135 L HA 0.453 4.794 4.340 0.002 0.000 0.263 135 L C 0.643 177.513 176.870 -0.001 0.000 1.014 135 L CA -0.884 53.966 54.840 0.017 0.000 0.820 135 L CB 1.880 43.939 42.059 0.001 0.000 1.352 135 L HN 0.610 nan 8.230 nan 0.000 0.421 136 S N -0.275 115.427 115.700 0.003 0.000 2.566 136 S HA 0.022 4.493 4.470 0.002 0.000 0.280 136 S C 0.709 175.301 174.600 -0.014 0.000 1.343 136 S CA -0.451 57.748 58.200 -0.001 0.000 1.036 136 S CB 0.442 63.647 63.200 0.007 0.000 0.866 136 S HN 0.637 nan 8.310 nan 0.000 0.526 137 N N 2.082 120.779 118.700 -0.006 0.000 2.289 137 N HA -0.096 4.645 4.740 0.002 0.000 0.184 137 N C 1.416 176.922 175.510 -0.008 0.000 1.016 137 N CA 1.474 54.522 53.050 -0.004 0.000 0.872 137 N CB -0.574 37.915 38.487 0.002 0.000 0.973 137 N HN 0.752 nan 8.380 nan 0.000 0.433 138 E N 0.860 121.054 120.200 -0.010 0.000 2.051 138 E HA -0.053 4.298 4.350 0.002 0.000 0.192 138 E C 2.051 178.630 176.600 -0.034 0.000 0.991 138 E CA 0.674 57.067 56.400 -0.012 0.000 0.799 138 E CB -0.293 29.404 29.700 -0.004 0.000 0.748 138 E HN 0.373 nan 8.360 nan 0.000 0.449 139 I N 0.786 121.312 120.570 -0.074 0.000 2.142 139 I HA -0.296 3.876 4.170 0.002 0.000 0.240 139 I C 2.070 178.120 176.117 -0.112 0.000 1.078 139 I CA 1.306 62.503 61.300 -0.172 0.000 1.343 139 I CB -0.249 37.564 38.000 -0.312 0.000 1.046 139 I HN 0.031 nan 8.210 nan 0.000 0.405 140 K N 0.717 121.076 120.400 -0.068 0.000 2.097 140 K HA -0.236 4.085 4.320 0.002 0.000 0.206 140 K C 2.162 178.804 176.600 0.070 0.000 1.049 140 K CA 1.317 57.606 56.287 0.003 0.000 0.933 140 K CB -0.180 32.319 32.500 -0.002 0.000 0.717 140 K HN 0.234 nan 8.250 nan 0.000 0.442 141 K N 1.074 121.494 120.400 0.034 0.000 2.025 141 K HA -0.143 4.178 4.320 0.002 0.000 0.207 141 K C 2.325 178.951 176.600 0.044 0.000 1.049 141 K CA 0.968 57.278 56.287 0.038 0.000 0.933 141 K CB 0.059 32.570 32.500 0.018 0.000 0.714 141 K HN -0.073 nan 8.250 nan 0.000 0.438 142 R N 0.223 120.743 120.500 0.034 0.000 2.081 142 R HA -0.144 4.197 4.340 0.002 0.000 0.235 142 R C 2.199 178.536 176.300 0.062 0.000 1.131 142 R CA 1.448 57.567 56.100 0.031 0.000 0.960 142 R CB -0.631 29.675 30.300 0.010 0.000 0.856 142 R HN 0.283 nan 8.270 nan 0.000 0.436 143 F N 1.890 121.803 119.950 -0.062 0.000 2.113 143 F HA -0.142 4.386 4.527 0.002 0.000 0.297 143 F C 2.051 177.859 175.800 0.012 0.000 1.103 143 F CA 1.711 59.683 58.000 -0.047 0.000 1.248 143 F CB -0.131 38.810 39.000 -0.098 0.000 0.999 143 F HN 0.071 nan 8.300 nan 0.000 0.475 144 E N -0.061 120.193 120.200 0.090 0.000 2.077 144 E HA -0.218 4.133 4.350 0.002 0.000 0.193 144 E C 2.122 178.735 176.600 0.021 0.000 0.989 144 E CA 1.523 57.944 56.400 0.035 0.000 0.800 144 E CB -0.309 29.448 29.700 0.096 0.000 0.746 144 E HN 0.577 nan 8.360 nan 0.000 0.452 145 E N 0.830 121.039 120.200 0.015 0.000 2.077 145 E HA -0.193 4.158 4.350 0.002 0.000 0.193 145 E C 1.752 178.340 176.600 -0.020 0.000 0.989 145 E CA 1.038 57.441 56.400 0.003 0.000 0.800 145 E CB -0.024 29.676 29.700 -0.000 0.000 0.746 145 E HN 0.212 nan 8.360 nan 0.000 0.452 146 D N 0.190 120.564 120.400 -0.043 0.000 2.123 146 D HA -0.169 4.472 4.640 0.002 0.000 0.196 146 D C 1.630 177.902 176.300 -0.046 0.000 0.992 146 D CA 0.873 54.836 54.000 -0.062 0.000 0.833 146 D CB -0.293 40.457 40.800 -0.083 0.000 0.954 146 D HN 0.085 nan 8.370 nan 0.000 0.455 147 F N 0.787 120.612 119.950 -0.210 0.000 2.163 147 F HA -0.101 4.427 4.527 0.002 0.000 0.297 147 F C 2.329 178.128 175.800 -0.002 0.000 1.094 147 F CA 0.875 58.821 58.000 -0.091 0.000 1.290 147 F CB -0.073 38.819 39.000 -0.180 0.000 1.017 147 F HN -0.169 nan 8.300 nan 0.000 0.483 148 M N 0.058 119.706 119.600 0.080 0.000 2.080 148 M HA -0.245 4.236 4.480 0.002 0.000 0.260 148 M C 1.730 177.949 176.300 -0.135 0.000 1.068 148 M CA 1.399 56.700 55.300 0.002 0.000 1.109 148 M CB -1.415 31.199 32.600 0.023 0.000 1.342 148 M HN 0.136 nan 8.290 nan 0.000 0.405 149 N N 0.644 119.267 118.700 -0.128 0.000 2.430 149 N HA -0.122 4.619 4.740 0.002 0.000 0.186 149 N C 0.978 176.333 175.510 -0.258 0.000 1.032 149 N CA 0.852 53.808 53.050 -0.157 0.000 0.893 149 N CB -0.349 38.072 38.487 -0.110 0.000 0.957 149 N HN 0.405 nan 8.380 nan 0.000 0.442 150 R N -0.068 120.193 120.500 -0.399 0.000 2.568 150 R HA 0.192 4.533 4.340 0.002 0.000 0.288 150 R C 0.672 176.353 176.300 -1.031 0.000 1.077 150 R CA 0.156 55.889 56.100 -0.612 0.000 1.102 150 R CB -0.032 29.921 30.300 -0.579 0.000 1.278 150 R HN 0.104 nan 8.270 nan 0.000 0.560 151 G N 0.674 109.063 108.800 -0.685 0.000 2.160 151 G HA2 -0.303 3.658 3.960 0.002 0.000 0.251 151 G HA3 -0.303 3.658 3.960 0.002 0.000 0.251 151 G C -0.038 174.525 174.900 -0.561 0.000 1.008 151 G CA -0.171 44.578 45.100 -0.585 0.000 0.724 151 G HN 0.333 nan 8.290 nan 0.000 0.514 152 F N 0.620 120.428 119.950 -0.238 0.000 2.421 152 F HA 0.556 5.084 4.527 0.002 0.000 0.337 152 F C 1.324 177.113 175.800 -0.019 0.000 1.105 152 F CA -1.313 56.584 58.000 -0.170 0.000 1.049 152 F CB 1.054 39.806 39.000 -0.414 0.000 1.139 152 F HN -0.087 nan 8.300 nan 0.000 0.479 153 R N 0.982 121.620 120.500 0.231 0.000 2.594 153 R HA 0.278 4.619 4.340 0.002 0.000 0.272 153 R C 1.496 177.891 176.300 0.159 0.000 1.074 153 R CA -0.028 56.159 56.100 0.145 0.000 1.105 153 R CB 0.293 30.656 30.300 0.106 0.000 1.008 153 R HN 0.919 nan 8.270 nan 0.000 0.472 154 R N 2.867 123.434 120.500 0.111 0.000 2.185 154 R HA -0.181 4.160 4.340 0.002 0.000 0.247 154 R C 1.595 177.945 176.300 0.083 0.000 1.159 154 R CA 2.150 58.308 56.100 0.096 0.000 0.988 154 R CB -1.118 29.221 30.300 0.065 0.000 0.871 154 R HN 0.821 nan 8.270 nan 0.000 0.458 155 E N 0.427 120.673 120.200 0.076 0.000 2.347 155 E HA -0.111 4.240 4.350 0.002 0.000 0.196 155 E C 0.543 177.174 176.600 0.052 0.000 1.008 155 E CA 1.146 57.580 56.400 0.057 0.000 0.852 155 E CB -0.228 29.501 29.700 0.049 0.000 0.783 155 E HN 0.637 nan 8.360 nan 0.000 0.505 156 N N 0.473 119.224 118.700 0.085 0.000 2.336 156 N HA 0.155 4.896 4.740 0.002 0.000 0.189 156 N C -0.021 175.473 175.510 -0.026 0.000 1.113 156 N CA 0.244 53.331 53.050 0.062 0.000 0.858 156 N CB 0.409 38.992 38.487 0.160 0.000 0.970 156 N HN 0.180 nan 8.380 nan 0.000 0.471 157 I N 1.576 122.147 120.570 0.002 0.000 2.412 157 I HA 0.206 4.377 4.170 0.002 0.000 0.279 157 I C -0.703 175.404 176.117 -0.017 0.000 1.063 157 I CA -0.440 60.820 61.300 -0.067 0.000 1.193 157 I CB 0.763 38.767 38.000 0.008 0.000 1.370 157 I HN -0.204 nan 8.210 nan 0.000 0.479 158 L N 5.348 126.551 121.223 -0.034 0.000 2.261 158 L HA 0.253 4.594 4.340 0.002 0.000 0.289 158 L C 0.346 177.235 176.870 0.031 0.000 1.059 158 L CA -0.251 54.594 54.840 0.009 0.000 0.816 158 L CB 0.611 42.677 42.059 0.010 0.000 1.191 158 L HN 0.522 nan 8.230 nan 0.000 0.431 159 D N 4.960 125.387 120.400 0.046 0.000 2.393 159 D HA 0.066 4.707 4.640 0.002 0.000 0.232 159 D C 0.970 177.315 176.300 0.075 0.000 1.192 159 D CA -0.304 53.728 54.000 0.054 0.000 0.882 159 D CB 1.130 41.958 40.800 0.048 0.000 1.038 159 D HN 0.591 nan 8.370 nan 0.000 0.499 160 I N 1.598 122.227 120.570 0.098 0.000 3.251 160 I HA -0.064 4.107 4.170 0.002 0.000 0.277 160 I C 1.559 177.781 176.117 0.176 0.000 1.268 160 I CA 0.307 61.701 61.300 0.156 0.000 1.449 160 I CB -0.030 38.079 38.000 0.182 0.000 1.083 160 I HN 0.195 nan 8.210 nan 0.000 0.464 161 S N 0.598 116.367 115.700 0.115 0.000 2.507 161 S HA -0.049 4.422 4.470 0.002 0.000 0.235 161 S C 1.411 176.040 174.600 0.048 0.000 0.988 161 S CA 0.818 59.070 58.200 0.086 0.000 0.944 161 S CB -0.532 62.695 63.200 0.046 0.000 0.762 161 S HN 0.710 nan 8.310 nan 0.000 0.526 162 E N 0.746 120.977 120.200 0.053 0.000 2.476 162 E HA 0.227 4.579 4.350 0.002 0.000 0.196 162 E C -0.071 176.544 176.600 0.026 0.000 1.029 162 E CA -0.052 56.365 56.400 0.029 0.000 0.896 162 E CB 1.183 30.901 29.700 0.029 0.000 1.012 162 E HN 0.612 nan 8.360 nan 0.000 0.475 163 V N -2.254 117.687 119.914 0.044 0.000 2.971 163 V HA 0.402 4.523 4.120 0.002 0.000 0.309 163 V C -1.028 175.053 176.094 -0.023 0.000 1.130 163 V CA -1.299 61.016 62.300 0.025 0.000 0.964 163 V CB 2.382 34.240 31.823 0.059 0.000 1.029 163 V HN -0.195 nan 8.190 nan 0.000 0.427 164 D N 3.062 123.405 120.400 -0.096 0.000 2.351 164 D HA 0.519 5.160 4.640 0.002 0.000 0.251 164 D C -0.258 175.895 176.300 -0.246 0.000 1.137 164 D CA 0.711 54.568 54.000 -0.239 0.000 0.879 164 D CB 1.040 41.734 40.800 -0.178 0.000 1.181 164 D HN 1.063 nan 8.370 nan 0.000 0.448 165 H N -1.439 117.445 119.070 -0.310 0.000 2.943 165 H HA 0.490 5.047 4.556 0.002 0.000 0.323 165 H C -0.305 174.730 175.328 -0.488 0.000 1.296 165 H CA -0.905 54.821 56.048 -0.537 0.000 1.155 165 H CB -0.104 28.926 29.762 -1.221 0.000 1.882 165 H HN 0.257 nan 8.280 nan 0.000 0.553 166 c N 0.000 118.433 118.600 -0.278 0.000 2.653 166 c HA 0.000 4.571 4.570 0.002 0.000 0.325 166 c CA 0.000 56.275 56.329 -0.089 0.000 1.963 166 c CB 0.000 42.553 42.510 0.071 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568