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 3b77_1_C DATA FIRST_RESID 14 DATA SEQUENCE DIGQVIHPDD FDKAAADDYV LHEDGEKIYF LIKSKTDEYC FTNLALVHLD DATA SEQUENCE GEXXXXSKRV LYRYPYAHYP IRHVXFETAG TVDLDVEIKF EIGGKHYSID DATA SEQUENCE VDKKQLEHVK DLYKALLAIA EKQYEGQKXL EFANSSLNHS VTILGGLRQX DATA SEQUENCE XXNVPQTFKD LSQESFDWLQ GHYYKWNQKD FGSFYEKYIN 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.374 176.300 0.123 0.000 2.045 14 D CA 0.000 54.061 54.000 0.102 0.000 0.868 14 D CB 0.000 40.863 40.800 0.105 0.000 0.688 15 I N 2.017 122.648 120.570 0.100 0.000 2.471 15 I HA 0.465 4.634 4.170 -0.002 0.000 0.286 15 I C 1.378 177.571 176.117 0.128 0.000 1.079 15 I CA 0.167 61.530 61.300 0.104 0.000 1.398 15 I CB 0.948 38.994 38.000 0.078 0.000 1.403 15 I HN 0.360 nan 8.210 nan 0.000 0.530 16 G N 5.192 114.084 108.800 0.153 0.000 2.537 16 G HA2 0.668 4.627 3.960 -0.002 0.000 0.323 16 G HA3 0.668 4.627 3.960 -0.002 0.000 0.323 16 G C -1.047 173.951 174.900 0.163 0.000 1.207 16 G CA -0.499 44.710 45.100 0.181 0.000 0.976 16 G HN 0.395 nan 8.290 nan 0.000 0.487 17 Q N 0.319 120.216 119.800 0.162 0.000 2.325 17 Q HA 0.330 4.669 4.340 -0.002 0.000 0.270 17 Q C -0.395 175.682 176.000 0.129 0.000 1.020 17 Q CA -0.712 55.169 55.803 0.129 0.000 0.785 17 Q CB 2.269 31.067 28.738 0.099 0.000 1.259 17 Q HN 0.299 nan 8.270 nan 0.000 0.452 18 V N 4.144 124.116 119.914 0.096 0.000 2.493 18 V HA 0.019 4.138 4.120 -0.002 0.000 0.292 18 V C 0.651 176.714 176.094 -0.051 0.000 1.016 18 V CA 0.131 62.426 62.300 -0.008 0.000 1.097 18 V CB -0.002 31.750 31.823 -0.117 0.000 0.947 18 V HN 0.545 nan 8.190 nan 0.000 0.479 19 I N 4.371 124.941 120.570 -0.001 0.000 2.532 19 I HA 0.265 4.434 4.170 -0.002 0.000 0.292 19 I C 0.544 176.636 176.117 -0.042 0.000 1.014 19 I CA -0.267 61.068 61.300 0.058 0.000 1.340 19 I CB 0.693 38.814 38.000 0.202 0.000 1.422 19 I HN 0.642 nan 8.210 nan 0.000 0.528 20 H N 7.164 126.112 119.070 -0.203 0.000 2.629 20 H HA 0.130 4.685 4.556 -0.001 0.000 0.357 20 H C -1.724 173.154 175.328 -0.750 0.000 1.121 20 H CA -1.224 54.608 56.048 -0.359 0.000 1.406 20 H CB 1.839 31.454 29.762 -0.245 0.000 1.456 20 H HN 0.243 nan 8.280 nan 0.000 0.579 21 P HA -0.189 nan 4.420 nan 0.000 0.218 21 P C 0.754 177.530 177.300 -0.874 0.000 1.152 21 P CA 1.510 63.576 63.100 -1.723 0.000 0.857 21 P CB 0.297 31.422 31.700 -0.959 0.000 0.787 22 D N -1.082 119.165 120.400 -0.254 0.000 2.218 22 D HA -0.109 4.530 4.640 -0.002 0.000 0.204 22 D C 0.906 177.166 176.300 -0.067 0.000 0.976 22 D CA 1.077 55.041 54.000 -0.060 0.000 0.853 22 D CB -0.582 40.257 40.800 0.066 0.000 0.939 22 D HN 0.276 nan 8.370 nan 0.000 0.481 23 D N -0.635 119.712 120.400 -0.089 0.000 2.368 23 D HA 0.020 4.659 4.640 -0.002 0.000 0.218 23 D C 1.266 177.645 176.300 0.131 0.000 1.112 23 D CA -0.165 53.842 54.000 0.010 0.000 0.834 23 D CB 0.075 40.891 40.800 0.026 0.000 0.953 23 D HN 0.102 nan 8.370 nan 0.000 0.505 24 F N 2.266 122.224 119.950 0.014 0.000 2.146 24 F HA -0.112 4.415 4.527 -0.001 0.000 0.298 24 F C 2.083 177.899 175.800 0.026 0.000 1.096 24 F CA 0.818 58.826 58.000 0.014 0.000 1.275 24 F CB -0.844 38.155 39.000 -0.002 0.000 1.008 24 F HN 0.030 nan 8.300 nan 0.000 0.480 25 D N -0.091 120.432 120.400 0.206 0.000 2.310 25 D HA -0.162 4.477 4.640 -0.002 0.000 0.212 25 D C 1.387 177.730 176.300 0.071 0.000 0.965 25 D CA 0.929 54.990 54.000 0.103 0.000 0.879 25 D CB -0.803 40.020 40.800 0.038 0.000 0.921 25 D HN 0.249 nan 8.370 nan 0.000 0.510 26 K N -0.082 120.369 120.400 0.084 0.000 2.418 26 K HA 0.278 4.597 4.320 -0.002 0.000 0.195 26 K C 0.767 177.412 176.600 0.075 0.000 1.035 26 K CA 0.310 56.634 56.287 0.062 0.000 1.003 26 K CB 0.404 32.936 32.500 0.054 0.000 0.793 26 K HN 0.160 nan 8.250 nan 0.000 0.494 27 A N 0.823 123.707 122.820 0.106 0.000 2.340 27 A HA 0.483 4.802 4.320 -0.002 0.000 0.268 27 A C 1.244 178.881 177.584 0.088 0.000 1.100 27 A CA 0.049 52.150 52.037 0.105 0.000 0.803 27 A CB 0.725 19.804 19.000 0.132 0.000 1.043 27 A HN 0.211 nan 8.150 nan 0.000 0.488 28 A N 1.776 124.652 122.820 0.093 0.000 1.978 28 A HA 0.106 4.425 4.320 -0.002 0.000 0.220 28 A C 2.252 179.948 177.584 0.187 0.000 1.170 28 A CA 2.307 54.415 52.037 0.118 0.000 0.636 28 A CB -0.881 18.194 19.000 0.126 0.000 0.810 28 A HN 1.682 nan 8.150 nan 0.000 0.448 29 A N -0.300 122.619 122.820 0.165 0.000 2.015 29 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 29 A C 1.750 179.418 177.584 0.140 0.000 1.163 29 A CA 1.930 54.083 52.037 0.194 0.000 0.646 29 A CB -0.628 18.420 19.000 0.080 0.000 0.806 29 A HN 0.532 nan 8.150 nan 0.000 0.448 30 D N -0.011 120.442 120.400 0.089 0.000 2.221 30 D HA -0.142 4.497 4.640 -0.002 0.000 0.204 30 D C 1.164 177.521 176.300 0.096 0.000 0.982 30 D CA 1.267 55.334 54.000 0.112 0.000 0.857 30 D CB -0.088 40.798 40.800 0.143 0.000 0.934 30 D HN 0.381 nan 8.370 nan 0.000 0.475 31 D N -0.995 119.354 120.400 -0.086 0.000 2.264 31 D HA -0.133 4.506 4.640 -0.002 0.000 0.208 31 D C 0.874 176.885 176.300 -0.482 0.000 0.966 31 D CA 0.763 54.566 54.000 -0.329 0.000 0.864 31 D CB -0.008 40.435 40.800 -0.595 0.000 0.933 31 D HN 0.473 nan 8.370 nan 0.000 0.499 32 Y N -0.023 120.264 120.300 -0.022 0.000 2.458 32 Y HA 0.164 4.713 4.550 -0.001 0.000 0.256 32 Y C 0.806 176.639 175.900 -0.113 0.000 1.159 32 Y CA -0.287 57.775 58.100 -0.063 0.000 1.261 32 Y CB 0.344 38.758 38.460 -0.077 0.000 1.119 32 Y HN -0.309 nan 8.280 nan 0.000 0.524 33 V N 2.361 122.219 119.914 -0.093 0.000 2.614 33 V HA -0.000 4.119 4.120 -0.002 0.000 0.291 33 V C 0.548 176.410 176.094 -0.387 0.000 1.049 33 V CA -0.550 61.577 62.300 -0.288 0.000 1.038 33 V CB 1.199 32.735 31.823 -0.478 0.000 0.980 33 V HN 0.204 nan 8.190 nan 0.000 0.481 34 L N 5.910 126.982 121.223 -0.252 0.000 2.437 34 L HA 0.194 4.533 4.340 -0.002 0.000 0.243 34 L C 1.514 178.301 176.870 -0.138 0.000 1.346 34 L CA -0.263 54.492 54.840 -0.141 0.000 1.233 34 L CB -0.795 41.228 42.059 -0.061 0.000 1.436 34 L HN 0.761 nan 8.230 nan 0.000 0.416 35 H N 0.640 119.708 119.070 -0.002 0.000 2.457 35 H HA -0.169 4.386 4.556 -0.001 0.000 0.297 35 H C 1.523 176.853 175.328 0.003 0.000 1.092 35 H CA 1.381 57.429 56.048 -0.000 0.000 1.309 35 H CB 0.188 29.945 29.762 -0.009 0.000 1.382 35 H HN 0.539 nan 8.280 nan 0.000 0.535 36 E N 0.671 120.933 120.200 0.103 0.000 2.118 36 E HA -0.131 4.219 4.350 -0.002 0.000 0.195 36 E C 0.924 177.548 176.600 0.039 0.000 0.992 36 E CA 1.387 57.823 56.400 0.059 0.000 0.804 36 E CB -0.035 29.688 29.700 0.039 0.000 0.741 36 E HN 0.533 nan 8.360 nan 0.000 0.458 37 D N -1.266 119.150 120.400 0.027 0.000 2.358 37 D HA 0.230 4.869 4.640 -0.002 0.000 0.224 37 D C 0.482 176.799 176.300 0.029 0.000 1.123 37 D CA 0.561 54.573 54.000 0.021 0.000 0.833 37 D CB 0.670 41.476 40.800 0.011 0.000 0.946 37 D HN 0.217 nan 8.370 nan 0.000 0.505 38 G N 1.276 110.103 108.800 0.044 0.000 2.160 38 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.251 38 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.251 38 G C 0.112 175.050 174.900 0.062 0.000 1.008 38 G CA -0.064 45.071 45.100 0.059 0.000 0.724 38 G HN 0.441 nan 8.290 nan 0.000 0.514 39 E N 0.245 120.461 120.200 0.026 0.000 2.344 39 E HA 0.468 4.817 4.350 -0.002 0.000 0.270 39 E C 0.294 176.897 176.600 0.005 0.000 1.021 39 E CA -0.179 56.229 56.400 0.013 0.000 0.887 39 E CB 0.347 30.013 29.700 -0.057 0.000 0.997 39 E HN 0.385 nan 8.360 nan 0.000 0.429 40 K N 4.978 125.413 120.400 0.058 0.000 2.427 40 K HA 0.341 4.660 4.320 -0.002 0.000 0.252 40 K C -1.053 175.516 176.600 -0.052 0.000 0.931 40 K CA -0.677 55.611 56.287 0.002 0.000 0.793 40 K CB 1.027 33.518 32.500 -0.015 0.000 1.211 40 K HN 0.479 nan 8.250 nan 0.000 0.426 41 I N 4.890 125.366 120.570 -0.156 0.000 2.416 41 I HA 0.113 4.282 4.170 -0.002 0.000 0.288 41 I C -0.146 175.771 176.117 -0.334 0.000 1.051 41 I CA -0.261 60.873 61.300 -0.277 0.000 1.375 41 I CB 0.616 38.250 38.000 -0.610 0.000 1.407 41 I HN 0.779 nan 8.210 nan 0.000 0.516 42 Y N 5.049 125.264 120.300 -0.143 0.000 2.444 42 Y HA 0.339 4.888 4.550 -0.001 0.000 0.252 42 Y C -0.028 175.952 175.900 0.133 0.000 1.091 42 Y CA -0.101 57.997 58.100 -0.003 0.000 1.276 42 Y CB 0.777 39.123 38.460 -0.189 0.000 1.170 42 Y HN 0.414 nan 8.280 nan 0.000 0.517 43 F N 0.363 120.294 119.950 -0.032 0.000 2.639 43 F HA 0.495 5.022 4.527 -0.001 0.000 0.320 43 F C -2.169 173.700 175.800 0.115 0.000 1.128 43 F CA -1.348 56.715 58.000 0.106 0.000 1.037 43 F CB 1.326 40.351 39.000 0.042 0.000 1.288 43 F HN -0.344 nan 8.300 nan 0.000 0.463 44 L N 6.783 128.062 121.223 0.093 0.000 2.436 44 L HA 0.718 5.057 4.340 -0.002 0.000 0.268 44 L C -1.670 175.355 176.870 0.258 0.000 0.974 44 L CA -0.541 54.406 54.840 0.178 0.000 0.826 44 L CB 1.801 43.848 42.059 -0.020 0.000 1.291 44 L HN 0.495 nan 8.230 nan 0.000 0.406 45 I N 4.681 125.495 120.570 0.407 0.000 2.418 45 I HA 0.437 4.606 4.170 -0.002 0.000 0.287 45 I C -0.472 175.869 176.117 0.373 0.000 1.008 45 I CA -0.616 60.924 61.300 0.400 0.000 1.104 45 I CB 1.677 39.985 38.000 0.513 0.000 1.264 45 I HN 0.535 nan 8.210 nan 0.000 0.438 46 K N 5.265 125.822 120.400 0.263 0.000 2.244 46 K HA 0.595 4.914 4.320 -0.002 0.000 0.260 46 K C -0.473 176.249 176.600 0.203 0.000 0.951 46 K CA -0.321 56.093 56.287 0.212 0.000 0.826 46 K CB 1.734 34.325 32.500 0.153 0.000 1.108 46 K HN 0.726 nan 8.250 nan 0.000 0.433 47 S N 1.384 117.204 115.700 0.199 0.000 2.715 47 S HA 0.184 4.653 4.470 -0.002 0.000 0.307 47 S C 0.925 175.597 174.600 0.121 0.000 1.119 47 S CA -0.649 57.656 58.200 0.175 0.000 0.937 47 S CB 1.670 65.008 63.200 0.230 0.000 1.150 47 S HN 0.447 nan 8.310 nan 0.000 0.521 48 K N 0.031 120.492 120.400 0.101 0.000 2.209 48 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 48 K C 1.875 178.513 176.600 0.064 0.000 1.048 48 K CA 2.288 58.619 56.287 0.074 0.000 0.940 48 K CB -1.594 30.944 32.500 0.064 0.000 0.729 48 K HN 0.914 nan 8.250 nan 0.000 0.451 49 T N -3.554 111.046 114.554 0.077 0.000 2.978 49 T HA 0.259 4.609 4.350 -0.002 0.000 0.248 49 T C 0.127 174.854 174.700 0.045 0.000 1.018 49 T CA 0.020 62.155 62.100 0.059 0.000 1.026 49 T CB 0.122 69.031 68.868 0.068 0.000 1.032 49 T HN 0.380 nan 8.240 nan 0.000 0.485 50 D N 0.039 120.477 120.400 0.064 0.000 2.493 50 D HA 0.674 5.313 4.640 -0.002 0.000 0.239 50 D C -1.166 175.101 176.300 -0.055 0.000 1.049 50 D CA -0.634 53.348 54.000 -0.030 0.000 1.008 50 D CB 2.084 42.844 40.800 -0.066 0.000 1.398 50 D HN 0.224 nan 8.370 nan 0.000 0.513 51 E N 0.242 120.334 120.200 -0.180 0.000 2.274 51 E HA 0.297 4.646 4.350 -0.002 0.000 0.269 51 E C -1.642 174.881 176.600 -0.128 0.000 0.891 51 E CA -0.658 55.712 56.400 -0.050 0.000 0.784 51 E CB 0.963 30.668 29.700 0.009 0.000 1.225 51 E HN 0.385 nan 8.360 nan 0.000 0.412 52 Y N 2.547 122.959 120.300 0.187 0.000 2.464 52 Y HA 0.347 4.896 4.550 -0.002 0.000 0.326 52 Y C -0.331 175.558 175.900 -0.019 0.000 0.969 52 Y CA -0.885 57.258 58.100 0.071 0.000 1.270 52 Y CB 1.274 39.824 38.460 0.150 0.000 1.103 52 Y HN 0.414 nan 8.280 nan 0.000 0.491 53 C N 6.201 125.468 119.300 -0.055 0.000 2.271 53 C HA 0.582 5.041 4.460 -0.002 0.000 0.323 53 C C -0.725 174.149 174.990 -0.194 0.000 1.245 53 C CA -1.078 57.901 59.018 -0.065 0.000 1.548 53 C CB -1.698 26.002 27.740 -0.067 0.000 2.214 53 C HN 0.695 nan 8.230 nan 0.000 0.477 54 F N 5.256 125.228 119.950 0.037 0.000 2.350 54 F HA 0.411 4.937 4.527 -0.002 0.000 0.365 54 F C 1.248 176.996 175.800 -0.087 0.000 1.122 54 F CA -0.100 57.903 58.000 0.005 0.000 1.139 54 F CB 1.167 40.138 39.000 -0.049 0.000 1.220 54 F HN 0.675 nan 8.300 nan 0.000 0.499 55 T N -1.285 113.351 114.554 0.136 0.000 2.922 55 T HA 0.206 4.555 4.350 -0.002 0.000 0.281 55 T C 1.216 176.152 174.700 0.393 0.000 1.005 55 T CA -0.804 61.405 62.100 0.182 0.000 0.982 55 T CB 1.082 69.989 68.868 0.065 0.000 1.158 55 T HN 0.470 nan 8.240 nan 0.000 0.566 56 N N 0.478 119.455 118.700 0.462 0.000 2.453 56 N HA -0.047 4.692 4.740 -0.002 0.000 0.183 56 N C 1.459 177.284 175.510 0.525 0.000 1.041 56 N CA 0.969 54.328 53.050 0.515 0.000 0.900 56 N CB -0.585 38.156 38.487 0.424 0.000 0.961 56 N HN 0.674 nan 8.380 nan 0.000 0.443 57 L N -1.549 119.834 121.223 0.266 0.000 2.609 57 L HA 0.518 4.857 4.340 -0.002 0.000 0.230 57 L C 0.791 177.408 176.870 -0.422 0.000 1.064 57 L CA 0.144 55.027 54.840 0.072 0.000 0.873 57 L CB 0.186 42.263 42.059 0.029 0.000 1.139 57 L HN 0.232 nan 8.230 nan 0.000 0.490 58 A N 0.018 122.440 122.820 -0.664 0.000 2.586 58 A HA 0.586 4.905 4.320 -0.002 0.000 0.290 58 A C -2.094 175.171 177.584 -0.531 0.000 1.086 58 A CA -0.490 51.046 52.037 -0.836 0.000 0.665 58 A CB 1.205 20.019 19.000 -0.309 0.000 1.279 58 A HN -0.079 nan 8.150 nan 0.000 0.423 59 L N 0.923 121.960 121.223 -0.309 0.000 2.275 59 L HA 0.719 5.058 4.340 -0.002 0.000 0.288 59 L C -0.996 175.785 176.870 -0.149 0.000 1.046 59 L CA -0.195 54.519 54.840 -0.211 0.000 0.805 59 L CB 1.313 43.264 42.059 -0.180 0.000 1.193 59 L HN 0.445 nan 8.230 nan 0.000 0.426 60 V N 5.749 125.569 119.914 -0.156 0.000 2.384 60 V HA 0.372 4.491 4.120 -0.002 0.000 0.287 60 V C -0.511 175.571 176.094 -0.020 0.000 1.020 60 V CA -0.526 61.714 62.300 -0.100 0.000 0.850 60 V CB 1.081 32.852 31.823 -0.088 0.000 0.987 60 V HN 0.847 nan 8.190 nan 0.000 0.436 61 H N 5.683 124.699 119.070 -0.090 0.000 2.727 61 H HA 0.500 5.056 4.556 -0.002 0.000 0.330 61 H C -1.602 173.685 175.328 -0.069 0.000 0.986 61 H CA -1.080 54.938 56.048 -0.051 0.000 1.251 61 H CB 1.630 31.482 29.762 0.150 0.000 1.493 61 H HN 0.463 nan 8.280 nan 0.000 0.515 62 L N 5.643 126.730 121.223 -0.225 0.000 2.268 62 L HA 0.114 4.453 4.340 -0.002 0.000 0.289 62 L C 0.114 176.720 176.870 -0.439 0.000 1.064 62 L CA -0.048 54.597 54.840 -0.325 0.000 0.824 62 L CB 0.640 42.586 42.059 -0.189 0.000 1.202 62 L HN 0.608 nan 8.230 nan 0.000 0.433 63 D N 2.484 122.556 120.400 -0.547 0.000 2.274 63 D HA 0.496 5.135 4.640 -0.002 0.000 0.239 63 D C 0.086 176.301 176.300 -0.141 0.000 1.104 63 D CA -0.262 53.497 54.000 -0.402 0.000 0.840 63 D CB 1.553 42.148 40.800 -0.341 0.000 1.100 63 D HN 0.519 nan 8.370 nan 0.000 0.477 64 G N 1.741 110.507 108.800 -0.057 0.000 2.388 64 G HA2 0.644 4.603 3.960 -0.002 0.000 0.330 64 G HA3 0.644 4.603 3.960 -0.002 0.000 0.330 64 G C -0.341 174.566 174.900 0.012 0.000 1.142 64 G CA -0.225 44.863 45.100 -0.020 0.000 0.908 64 G HN 0.636 nan 8.290 nan 0.000 0.473 71 K N 2.138 122.526 120.400 -0.020 0.000 2.440 71 K HA 0.511 4.830 4.320 -0.002 0.000 0.270 71 K C -0.124 176.443 176.600 -0.054 0.000 0.980 71 K CA 0.373 56.639 56.287 -0.035 0.000 0.953 71 K CB -0.123 32.354 32.500 -0.038 0.000 0.925 71 K HN 0.313 nan 8.250 nan 0.000 0.497 72 R N 0.721 121.172 120.500 -0.082 0.000 2.561 72 R HA 0.442 4.781 4.340 -0.002 0.000 0.297 72 R C -1.250 174.937 176.300 -0.189 0.000 0.969 72 R CA -1.168 54.856 56.100 -0.127 0.000 0.879 72 R CB 1.339 31.560 30.300 -0.131 0.000 1.178 72 R HN 0.409 nan 8.270 nan 0.000 0.445 73 V N 2.951 122.734 119.914 -0.219 0.000 2.406 73 V HA 0.242 4.361 4.120 -0.002 0.000 0.272 73 V C 0.340 176.146 176.094 -0.480 0.000 1.043 73 V CA -0.703 61.400 62.300 -0.327 0.000 0.915 73 V CB 1.508 33.164 31.823 -0.279 0.000 0.988 73 V HN 0.375 nan 8.190 nan 0.000 0.466 74 L N 6.436 127.323 121.223 -0.561 0.000 2.260 74 L HA 0.525 4.864 4.340 -0.002 0.000 0.289 74 L C -0.613 175.862 176.870 -0.659 0.000 1.057 74 L CA -0.414 54.080 54.840 -0.576 0.000 0.811 74 L CB 0.235 41.906 42.059 -0.647 0.000 1.184 74 L HN 0.718 nan 8.230 nan 0.000 0.429 75 Y N 2.861 122.951 120.300 -0.349 0.000 2.409 75 Y HA 0.710 5.259 4.550 -0.002 0.000 0.339 75 Y C 0.455 176.043 175.900 -0.519 0.000 1.033 75 Y CA -0.720 57.115 58.100 -0.442 0.000 1.094 75 Y CB 1.466 39.685 38.460 -0.401 0.000 1.210 75 Y HN 0.604 nan 8.280 nan 0.000 0.456 76 R N 2.290 122.482 120.500 -0.513 0.000 2.538 76 R HA 0.481 4.820 4.340 -0.002 0.000 0.292 76 R C -2.403 173.542 176.300 -0.592 0.000 1.008 76 R CA -0.675 55.173 56.100 -0.420 0.000 0.896 76 R CB 0.799 30.973 30.300 -0.210 0.000 1.187 76 R HN 0.701 nan 8.270 nan 0.000 0.440 77 Y N 4.644 124.838 120.300 -0.178 0.000 2.749 77 Y HA 0.359 4.908 4.550 -0.001 0.000 0.343 77 Y C -2.252 173.607 175.900 -0.067 0.000 1.015 77 Y CA -2.807 55.115 58.100 -0.298 0.000 1.270 77 Y CB 1.399 39.628 38.460 -0.385 0.000 1.097 77 Y HN 0.525 nan 8.280 nan 0.000 0.571 78 P HA -0.012 nan 4.420 nan 0.000 0.265 78 P C 0.216 177.634 177.300 0.197 0.000 1.193 78 P CA 0.226 63.389 63.100 0.104 0.000 0.765 78 P CB 0.682 32.528 31.700 0.244 0.000 0.823 79 Y N 2.347 122.773 120.300 0.210 0.000 2.224 79 Y HA -0.177 4.372 4.550 -0.002 0.000 0.289 79 Y C 2.529 178.494 175.900 0.108 0.000 1.146 79 Y CA 1.530 59.711 58.100 0.135 0.000 1.182 79 Y CB -1.885 36.611 38.460 0.058 0.000 0.983 79 Y HN 0.379 nan 8.280 nan 0.000 0.524 80 A N -0.376 122.549 122.820 0.176 0.000 1.986 80 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 80 A C 1.635 179.066 177.584 -0.255 0.000 1.171 80 A CA 2.097 54.074 52.037 -0.101 0.000 0.640 80 A CB -0.665 18.145 19.000 -0.317 0.000 0.811 80 A HN 0.563 nan 8.150 nan 0.000 0.451 81 H N -3.940 115.187 119.070 0.094 0.000 2.705 81 H HA 0.224 4.779 4.556 -0.002 0.000 0.269 81 H C -0.752 174.356 175.328 -0.367 0.000 0.998 81 H CA 0.143 56.115 56.048 -0.127 0.000 1.193 81 H CB 0.317 29.967 29.762 -0.186 0.000 1.485 81 H HN 0.564 nan 8.280 nan 0.000 0.521 82 Y N 1.326 121.749 120.300 0.206 0.000 2.594 82 Y HA 0.320 4.869 4.550 -0.001 0.000 0.338 82 Y C -2.503 173.459 175.900 0.102 0.000 1.019 82 Y CA -2.662 55.532 58.100 0.156 0.000 1.306 82 Y CB 1.427 40.003 38.460 0.194 0.000 1.094 82 Y HN -0.041 nan 8.280 nan 0.000 0.534 83 P HA 0.151 nan 4.420 nan 0.000 0.271 83 P C -0.124 177.189 177.300 0.020 0.000 1.216 83 P CA 0.065 63.192 63.100 0.046 0.000 0.776 83 P CB 1.036 32.741 31.700 0.008 0.000 0.881 84 I N 4.028 124.549 120.570 -0.080 0.000 2.395 84 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 84 I C 1.019 177.058 176.117 -0.130 0.000 1.023 84 I CA -0.020 61.222 61.300 -0.097 0.000 1.350 84 I CB 0.484 38.332 38.000 -0.254 0.000 1.409 84 I HN 0.230 nan 8.210 nan 0.000 0.507 85 R N 3.895 124.343 120.500 -0.086 0.000 2.774 85 R HA 0.428 4.767 4.340 -0.002 0.000 0.272 85 R C -0.848 175.372 176.300 -0.134 0.000 1.000 85 R CA -1.063 54.894 56.100 -0.238 0.000 0.906 85 R CB 1.457 31.546 30.300 -0.351 0.000 1.227 85 R HN 0.625 nan 8.270 nan 0.000 0.468 86 H N -1.213 117.845 119.070 -0.020 0.000 2.756 86 H HA -0.133 4.422 4.556 -0.002 0.000 0.315 86 H C 0.034 175.397 175.328 0.059 0.000 1.210 86 H CA 0.320 56.370 56.048 0.003 0.000 1.150 86 H CB -1.859 27.899 29.762 -0.008 0.000 1.463 86 H HN 0.195 nan 8.280 nan 0.000 0.427 90 E N 2.876 122.456 120.200 -1.033 0.000 2.274 90 E HA 0.481 4.830 4.350 -0.002 0.000 0.269 90 E C -1.034 174.988 176.600 -0.964 0.000 0.891 90 E CA -0.646 55.321 56.400 -0.722 0.000 0.784 90 E CB 1.828 31.305 29.700 -0.372 0.000 1.225 90 E HN 0.755 nan 8.360 nan 0.000 0.412 91 T N 0.587 114.776 114.554 -0.608 0.000 2.788 91 T HA 0.693 5.042 4.350 -0.002 0.000 0.280 91 T C 0.348 174.920 174.700 -0.214 0.000 0.984 91 T CA -0.552 61.325 62.100 -0.372 0.000 0.972 91 T CB 1.399 70.178 68.868 -0.147 0.000 1.039 91 T HN 0.407 nan 8.240 nan 0.000 0.530 92 A N 0.258 123.011 122.820 -0.112 0.000 2.306 92 A HA 0.733 5.052 4.320 -0.002 0.000 0.314 92 A C 0.797 178.354 177.584 -0.046 0.000 1.164 92 A CA -0.380 51.617 52.037 -0.067 0.000 0.822 92 A CB 0.257 19.241 19.000 -0.027 0.000 1.130 92 A HN 1.218 nan 8.150 nan 0.000 0.496 93 G N -0.305 108.470 108.800 -0.040 0.000 2.563 93 G HA2 0.459 4.418 3.960 -0.002 0.000 0.283 93 G HA3 0.459 4.418 3.960 -0.002 0.000 0.283 93 G C 1.072 175.964 174.900 -0.015 0.000 1.309 93 G CA 0.433 45.516 45.100 -0.027 0.000 1.022 93 G HN 1.138 nan 8.290 nan 0.000 0.501 94 T N -1.189 113.359 114.554 -0.010 0.000 2.684 94 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 94 T C 2.158 176.856 174.700 -0.002 0.000 1.036 94 T CA 2.370 64.468 62.100 -0.004 0.000 1.148 94 T CB -0.336 68.531 68.868 -0.003 0.000 0.863 94 T HN 0.240 nan 8.240 nan 0.000 0.436 95 V N 1.435 121.345 119.914 -0.006 0.000 3.129 95 V HA 0.056 4.176 4.120 -0.002 0.000 0.259 95 V C 0.502 176.594 176.094 -0.003 0.000 1.116 95 V CA 0.254 62.551 62.300 -0.004 0.000 1.127 95 V CB -0.288 31.531 31.823 -0.006 0.000 0.742 95 V HN 0.542 nan 8.190 nan 0.000 0.474 96 D N -0.018 120.377 120.400 -0.008 0.000 2.313 96 D HA 0.310 4.949 4.640 -0.002 0.000 0.247 96 D C 0.651 176.952 176.300 0.002 0.000 1.094 96 D CA -0.208 53.787 54.000 -0.008 0.000 0.925 96 D CB 2.332 43.118 40.800 -0.022 0.000 1.188 96 D HN 0.102 nan 8.370 nan 0.000 0.430 97 L N 0.570 121.798 121.223 0.008 0.000 2.640 97 L HA 0.077 4.416 4.340 -0.002 0.000 0.230 97 L C 0.095 176.981 176.870 0.028 0.000 1.123 97 L CA 0.039 54.891 54.840 0.020 0.000 0.900 97 L CB 0.056 42.130 42.059 0.025 0.000 1.146 97 L HN 0.362 nan 8.230 nan 0.000 0.484 98 D N -0.248 120.160 120.400 0.014 0.000 2.645 98 D HA 0.428 5.067 4.640 -0.002 0.000 0.228 98 D C -0.449 175.840 176.300 -0.018 0.000 1.148 98 D CA -0.628 53.383 54.000 0.019 0.000 0.860 98 D CB 2.043 42.857 40.800 0.023 0.000 1.548 98 D HN -0.171 nan 8.370 nan 0.000 0.460 99 V N -1.842 118.070 119.914 -0.003 0.000 2.547 99 V HA 0.711 4.831 4.120 -0.002 0.000 0.299 99 V C -0.223 175.828 176.094 -0.072 0.000 1.040 99 V CA -0.749 61.494 62.300 -0.095 0.000 0.913 99 V CB 1.610 33.443 31.823 0.017 0.000 0.992 99 V HN 0.754 nan 8.190 nan 0.000 0.449 100 E N 3.214 123.288 120.200 -0.210 0.000 2.187 100 E HA 0.575 4.924 4.350 -0.002 0.000 0.268 100 E C -1.600 174.979 176.600 -0.034 0.000 0.896 100 E CA -0.859 55.485 56.400 -0.093 0.000 0.766 100 E CB 2.356 31.991 29.700 -0.108 0.000 1.142 100 E HN 0.905 nan 8.360 nan 0.000 0.408 101 I N 3.984 124.642 120.570 0.147 0.000 2.404 101 I HA 0.382 4.551 4.170 -0.002 0.000 0.293 101 I C -1.060 175.184 176.117 0.212 0.000 0.992 101 I CA -0.476 60.993 61.300 0.282 0.000 1.149 101 I CB 0.780 38.975 38.000 0.326 0.000 1.315 101 I HN 0.466 nan 8.210 nan 0.000 0.446 102 K N 7.245 127.788 120.400 0.238 0.000 2.340 102 K HA 0.758 5.078 4.320 -0.002 0.000 0.244 102 K C -1.492 175.301 176.600 0.322 0.000 0.973 102 K CA -0.533 55.840 56.287 0.143 0.000 0.828 102 K CB 2.391 34.935 32.500 0.073 0.000 1.226 102 K HN 0.521 nan 8.250 nan 0.000 0.437 103 F N -2.020 117.992 119.950 0.103 0.000 2.878 103 F HA 0.370 4.896 4.527 -0.002 0.000 0.322 103 F C -1.727 174.104 175.800 0.052 0.000 1.154 103 F CA -1.185 56.855 58.000 0.066 0.000 0.896 103 F CB 1.064 40.081 39.000 0.029 0.000 1.313 103 F HN 0.341 nan 8.300 nan 0.000 0.451 104 E N 1.808 122.117 120.200 0.183 0.000 2.187 104 E HA 0.629 4.978 4.350 -0.002 0.000 0.268 104 E C -1.505 175.200 176.600 0.174 0.000 0.896 104 E CA -0.857 55.561 56.400 0.030 0.000 0.766 104 E CB 3.183 32.824 29.700 -0.099 0.000 1.142 104 E HN 0.694 nan 8.360 nan 0.000 0.408 105 I N 2.746 123.392 120.570 0.127 0.000 2.418 105 I HA 0.442 4.612 4.170 -0.002 0.000 0.287 105 I C 0.588 176.702 176.117 -0.005 0.000 1.008 105 I CA 0.281 61.629 61.300 0.081 0.000 1.104 105 I CB 0.550 38.568 38.000 0.030 0.000 1.264 105 I HN 0.789 nan 8.210 nan 0.000 0.438 106 G N 5.078 113.973 108.800 0.158 0.000 2.583 106 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.292 106 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.292 106 G C 0.756 175.719 174.900 0.104 0.000 1.203 106 G CA 0.305 45.550 45.100 0.241 0.000 0.987 106 G HN 1.096 nan 8.290 nan 0.000 0.554 107 G N 0.154 109.013 108.800 0.098 0.000 2.986 107 G HA2 0.375 4.334 3.960 -0.002 0.000 0.213 107 G HA3 0.375 4.334 3.960 -0.002 0.000 0.213 107 G C 0.718 175.632 174.900 0.023 0.000 1.156 107 G CA 1.076 46.212 45.100 0.060 0.000 0.763 107 G HN 0.696 nan 8.290 nan 0.000 0.547 108 K N 0.962 121.360 120.400 -0.003 0.000 2.322 108 K HA 0.199 4.518 4.320 -0.002 0.000 0.283 108 K C -0.715 175.871 176.600 -0.023 0.000 1.042 108 K CA -0.504 55.784 56.287 0.000 0.000 0.958 108 K CB 0.224 32.670 32.500 -0.090 0.000 0.984 108 K HN 0.201 nan 8.250 nan 0.000 0.473 109 H N 2.583 121.576 119.070 -0.128 0.000 2.668 109 H HA 0.162 4.717 4.556 -0.002 0.000 0.303 109 H C -1.200 173.924 175.328 -0.339 0.000 1.074 109 H CA 0.143 56.095 56.048 -0.160 0.000 1.406 109 H CB 0.292 29.968 29.762 -0.143 0.000 1.442 109 H HN 0.383 nan 8.280 nan 0.000 0.482 110 Y N 1.133 121.189 120.300 -0.406 0.000 2.364 110 Y HA 0.369 4.918 4.550 -0.002 0.000 0.340 110 Y C -0.001 175.616 175.900 -0.473 0.000 0.975 110 Y CA -0.466 57.294 58.100 -0.567 0.000 1.089 110 Y CB 2.013 39.778 38.460 -1.157 0.000 1.192 110 Y HN 0.517 nan 8.280 nan 0.000 0.454 111 S N 5.294 120.883 115.700 -0.184 0.000 2.779 111 S HA 0.659 5.128 4.470 -0.002 0.000 0.293 111 S C -1.319 173.227 174.600 -0.090 0.000 1.150 111 S CA -0.465 57.671 58.200 -0.106 0.000 1.057 111 S CB -0.005 63.150 63.200 -0.074 0.000 1.021 111 S HN 0.560 nan 8.310 nan 0.000 0.485 112 I N 4.048 124.573 120.570 -0.075 0.000 2.382 112 I HA 0.377 4.546 4.170 -0.002 0.000 0.286 112 I C -0.629 175.485 176.117 -0.003 0.000 1.002 112 I CA -0.752 60.475 61.300 -0.122 0.000 1.135 112 I CB 1.692 39.526 38.000 -0.278 0.000 1.288 112 I HN 0.471 nan 8.210 nan 0.000 0.448 113 D N 6.535 126.951 120.400 0.027 0.000 2.264 113 D HA 0.408 5.047 4.640 -0.002 0.000 0.250 113 D C -0.426 175.932 176.300 0.096 0.000 1.113 113 D CA 0.036 54.068 54.000 0.053 0.000 0.871 113 D CB 2.533 43.360 40.800 0.044 0.000 1.167 113 D HN 0.083 nan 8.370 nan 0.000 0.447 114 V N 1.646 121.626 119.914 0.110 0.000 2.789 114 V HA 0.094 4.213 4.120 -0.002 0.000 0.311 114 V C 0.119 176.290 176.094 0.129 0.000 1.073 114 V CA -1.112 61.277 62.300 0.149 0.000 0.921 114 V CB 2.330 34.277 31.823 0.207 0.000 1.009 114 V HN 0.418 nan 8.190 nan 0.000 0.426 115 D N 3.222 123.699 120.400 0.129 0.000 2.570 115 D HA -0.052 4.587 4.640 -0.002 0.000 0.243 115 D C 1.428 177.798 176.300 0.118 0.000 1.171 115 D CA 0.332 54.397 54.000 0.109 0.000 0.879 115 D CB 0.982 41.845 40.800 0.106 0.000 1.143 115 D HN 0.778 nan 8.370 nan 0.000 0.511 116 K N 2.062 122.517 120.400 0.091 0.000 2.281 116 K HA -0.178 4.141 4.320 -0.002 0.000 0.203 116 K C 1.665 178.326 176.600 0.102 0.000 1.046 116 K CA 0.627 56.969 56.287 0.091 0.000 0.938 116 K CB -0.063 32.471 32.500 0.056 0.000 0.737 116 K HN 0.058 nan 8.250 nan 0.000 0.458 117 K N 0.999 121.458 120.400 0.098 0.000 2.152 117 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 117 K C 1.552 178.237 176.600 0.141 0.000 1.048 117 K CA 1.821 58.168 56.287 0.101 0.000 0.933 117 K CB -0.368 32.185 32.500 0.088 0.000 0.721 117 K HN 0.577 nan 8.250 nan 0.000 0.447 118 Q N -0.188 119.722 119.800 0.182 0.000 2.212 118 Q HA 0.319 4.658 4.340 -0.002 0.000 0.213 118 Q C 1.589 177.757 176.000 0.281 0.000 0.874 118 Q CA -0.186 55.792 55.803 0.291 0.000 0.965 118 Q CB -0.022 28.890 28.738 0.290 0.000 1.074 118 Q HN 0.304 nan 8.270 nan 0.000 0.473 119 L N 1.285 122.624 121.223 0.192 0.000 2.051 119 L HA -0.350 3.989 4.340 -0.002 0.000 0.214 119 L C 2.498 179.426 176.870 0.096 0.000 1.076 119 L CA 2.292 57.239 54.840 0.179 0.000 0.758 119 L CB -0.265 41.887 42.059 0.156 0.000 0.890 119 L HN 0.471 nan 8.230 nan 0.000 0.433 120 E N -0.636 119.571 120.200 0.012 0.000 2.171 120 E HA -0.329 4.021 4.350 -0.002 0.000 0.197 120 E C 1.627 178.144 176.600 -0.139 0.000 0.997 120 E CA 2.096 58.424 56.400 -0.119 0.000 0.810 120 E CB -1.175 28.386 29.700 -0.231 0.000 0.738 120 E HN 0.858 nan 8.360 nan 0.000 0.467 121 H N -1.030 118.129 119.070 0.149 0.000 2.384 121 H HA 0.157 4.712 4.556 -0.001 0.000 0.300 121 H C 2.344 177.853 175.328 0.302 0.000 1.057 121 H CA 0.990 57.195 56.048 0.262 0.000 1.370 121 H CB 0.419 30.346 29.762 0.275 0.000 1.417 121 H HN 0.278 nan 8.280 nan 0.000 0.527 122 V N 1.978 122.088 119.914 0.328 0.000 2.626 122 V HA -0.237 3.882 4.120 -0.002 0.000 0.252 122 V C 2.256 178.207 176.094 -0.237 0.000 1.067 122 V CA 1.953 64.317 62.300 0.106 0.000 1.081 122 V CB -0.478 31.475 31.823 0.217 0.000 0.686 122 V HN 0.528 nan 8.190 nan 0.000 0.468 123 K N 0.186 120.425 120.400 -0.269 0.000 2.155 123 K HA -0.178 4.141 4.320 -0.002 0.000 0.203 123 K C 1.468 177.937 176.600 -0.219 0.000 1.052 123 K CA 1.817 57.850 56.287 -0.424 0.000 0.948 123 K CB -0.297 32.033 32.500 -0.284 0.000 0.728 123 K HN 0.336 nan 8.250 nan 0.000 0.448 124 D N 1.241 121.578 120.400 -0.105 0.000 2.149 124 D HA -0.114 4.525 4.640 -0.002 0.000 0.201 124 D C 1.907 178.096 176.300 -0.185 0.000 0.972 124 D CA 0.673 54.642 54.000 -0.052 0.000 0.835 124 D CB -0.122 40.753 40.800 0.125 0.000 0.966 124 D HN 0.170 nan 8.370 nan 0.000 0.476 125 L N 0.192 121.202 121.223 -0.354 0.000 2.046 125 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 125 L C 2.229 178.815 176.870 -0.474 0.000 1.077 125 L CA 1.462 55.923 54.840 -0.632 0.000 0.747 125 L CB -0.862 40.486 42.059 -1.185 0.000 0.896 125 L HN 0.002 nan 8.230 nan 0.000 0.432 126 Y N 0.754 120.745 120.300 -0.516 0.000 2.081 126 Y HA -0.327 4.222 4.550 -0.002 0.000 0.280 126 Y C 2.417 178.042 175.900 -0.459 0.000 1.163 126 Y CA 2.355 60.182 58.100 -0.455 0.000 1.135 126 Y CB -0.320 37.815 38.460 -0.542 0.000 0.970 126 Y HN 0.212 nan 8.280 nan 0.000 0.498 127 K N -0.088 119.954 120.400 -0.598 0.000 2.057 127 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 127 K C 2.394 178.375 176.600 -1.033 0.000 1.049 127 K CA 1.176 56.919 56.287 -0.907 0.000 0.931 127 K CB -0.474 31.435 32.500 -0.985 0.000 0.714 127 K HN 0.417 nan 8.250 nan 0.000 0.440 128 A N 1.758 124.133 122.820 -0.741 0.000 1.865 128 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 128 A C 2.177 179.409 177.584 -0.587 0.000 1.191 128 A CA 1.358 53.099 52.037 -0.494 0.000 0.623 128 A CB -0.806 17.963 19.000 -0.384 0.000 0.826 128 A HN 0.162 nan 8.150 nan 0.000 0.444 129 L N -1.214 119.638 121.223 -0.619 0.000 2.079 129 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 129 L C 2.558 179.096 176.870 -0.554 0.000 1.081 129 L CA 0.884 55.352 54.840 -0.620 0.000 0.752 129 L CB -0.538 41.167 42.059 -0.590 0.000 0.896 129 L HN 0.361 nan 8.230 nan 0.000 0.433 130 L N 0.044 120.921 121.223 -0.576 0.000 2.046 130 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 130 L C 2.650 179.289 176.870 -0.384 0.000 1.077 130 L CA 2.049 56.578 54.840 -0.518 0.000 0.747 130 L CB -0.852 40.779 42.059 -0.713 0.000 0.896 130 L HN 0.159 nan 8.230 nan 0.000 0.432 131 A N -0.758 121.854 122.820 -0.346 0.000 1.897 131 A HA -0.121 4.198 4.320 -0.002 0.000 0.215 131 A C 2.260 179.721 177.584 -0.205 0.000 1.181 131 A CA 1.619 53.599 52.037 -0.094 0.000 0.620 131 A CB -0.624 18.512 19.000 0.225 0.000 0.821 131 A HN 0.419 nan 8.150 nan 0.000 0.443 132 I N -0.085 120.158 120.570 -0.544 0.000 2.142 132 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 132 I C 3.021 178.747 176.117 -0.651 0.000 1.078 132 I CA 1.138 61.856 61.300 -0.970 0.000 1.343 132 I CB -0.516 36.689 38.000 -1.325 0.000 1.046 132 I HN 0.347 nan 8.210 nan 0.000 0.405 133 A N 0.487 123.006 122.820 -0.502 0.000 1.927 133 A HA -0.328 3.991 4.320 -0.002 0.000 0.220 133 A C 2.276 179.739 177.584 -0.201 0.000 1.185 133 A CA 2.449 54.286 52.037 -0.332 0.000 0.639 133 A CB -0.785 18.036 19.000 -0.299 0.000 0.820 133 A HN 0.570 nan 8.150 nan 0.000 0.451 134 E N -0.520 119.571 120.200 -0.181 0.000 2.047 134 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 134 E C 2.033 178.650 176.600 0.029 0.000 0.987 134 E CA 1.540 57.895 56.400 -0.074 0.000 0.799 134 E CB -0.118 29.539 29.700 -0.072 0.000 0.752 134 E HN 0.441 nan 8.360 nan 0.000 0.449 135 K N 0.685 121.096 120.400 0.018 0.000 2.032 135 K HA -0.210 4.109 4.320 -0.002 0.000 0.209 135 K C 2.133 178.799 176.600 0.110 0.000 1.048 135 K CA 2.031 58.390 56.287 0.120 0.000 0.927 135 K CB -0.118 32.478 32.500 0.160 0.000 0.712 135 K HN 0.221 nan 8.250 nan 0.000 0.441 136 Q N -1.439 118.375 119.800 0.023 0.000 2.124 136 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 136 Q C 1.950 177.971 176.000 0.035 0.000 0.977 136 Q CA 1.733 57.557 55.803 0.035 0.000 0.850 136 Q CB -0.292 28.406 28.738 -0.066 0.000 0.901 136 Q HN 0.458 nan 8.270 nan 0.000 0.429 137 Y N 1.498 121.744 120.300 -0.090 0.000 2.145 137 Y HA -0.243 4.306 4.550 -0.002 0.000 0.286 137 Y C 2.088 177.927 175.900 -0.101 0.000 1.145 137 Y CA 1.777 59.817 58.100 -0.100 0.000 1.148 137 Y CB 0.122 38.515 38.460 -0.112 0.000 0.981 137 Y HN 0.051 nan 8.280 nan 0.000 0.507 138 E N -0.594 119.660 120.200 0.090 0.000 2.072 138 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 138 E C 2.402 178.894 176.600 -0.181 0.000 0.985 138 E CA 1.148 57.532 56.400 -0.027 0.000 0.801 138 E CB -0.595 29.149 29.700 0.074 0.000 0.750 138 E HN 0.628 nan 8.360 nan 0.000 0.452 139 G N 0.445 109.214 108.800 -0.052 0.000 2.442 139 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.219 139 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.219 139 G C 1.479 176.261 174.900 -0.197 0.000 1.141 139 G CA 0.516 45.608 45.100 -0.014 0.000 0.763 139 G HN 0.144 nan 8.290 nan 0.000 0.554 140 Q N 0.330 119.997 119.800 -0.220 0.000 2.096 140 Q HA -0.010 4.329 4.340 -0.002 0.000 0.204 140 Q C 1.416 177.164 176.000 -0.421 0.000 0.982 140 Q CA 0.842 56.478 55.803 -0.279 0.000 0.850 140 Q CB -0.300 28.269 28.738 -0.281 0.000 0.901 140 Q HN 0.268 nan 8.270 nan 0.000 0.422 144 E N 0.754 120.775 120.200 -0.298 0.000 2.058 144 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 144 E C 1.818 178.368 176.600 -0.083 0.000 0.997 144 E CA 1.960 58.224 56.400 -0.228 0.000 0.801 144 E CB -0.027 29.471 29.700 -0.336 0.000 0.746 144 E HN 0.312 nan 8.360 nan 0.000 0.450 145 F N 0.850 120.717 119.950 -0.139 0.000 2.134 145 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 145 F C 2.432 178.212 175.800 -0.032 0.000 1.097 145 F CA 0.871 58.820 58.000 -0.085 0.000 1.264 145 F CB -1.230 37.706 39.000 -0.107 0.000 1.001 145 F HN 0.005 nan 8.300 nan 0.000 0.479 146 A N 0.450 123.315 122.820 0.076 0.000 1.902 146 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 146 A C 2.211 179.945 177.584 0.249 0.000 1.181 146 A CA 1.928 53.972 52.037 0.012 0.000 0.623 146 A CB -0.775 17.916 19.000 -0.514 0.000 0.818 146 A HN 0.343 nan 8.150 nan 0.000 0.443 147 N N 0.266 119.029 118.700 0.105 0.000 2.106 147 N HA -0.080 4.659 4.740 -0.002 0.000 0.188 147 N C 1.981 177.489 175.510 -0.003 0.000 1.029 147 N CA 1.598 54.696 53.050 0.080 0.000 0.848 147 N CB -0.646 37.856 38.487 0.024 0.000 1.007 147 N HN 0.411 nan 8.380 nan 0.000 0.423 148 S N 0.832 116.515 115.700 -0.029 0.000 2.383 148 S HA -0.076 4.393 4.470 -0.002 0.000 0.229 148 S C 2.159 176.562 174.600 -0.329 0.000 1.030 148 S CA 1.097 59.187 58.200 -0.183 0.000 1.002 148 S CB -0.242 62.922 63.200 -0.059 0.000 0.829 148 S HN 0.319 nan 8.310 nan 0.000 0.467 149 S N 1.521 117.185 115.700 -0.061 0.000 2.368 149 S HA -0.023 4.446 4.470 -0.002 0.000 0.225 149 S C 1.788 176.261 174.600 -0.213 0.000 1.030 149 S CA 0.805 58.984 58.200 -0.035 0.000 0.999 149 S CB -0.427 62.838 63.200 0.108 0.000 0.844 149 S HN 0.317 nan 8.310 nan 0.000 0.459 150 L N 2.846 123.913 121.223 -0.259 0.000 2.046 150 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 150 L C 1.754 178.486 176.870 -0.230 0.000 1.077 150 L CA 1.646 56.263 54.840 -0.372 0.000 0.747 150 L CB -0.818 41.079 42.059 -0.270 0.000 0.896 150 L HN 0.158 nan 8.230 nan 0.000 0.432 151 N N -0.957 117.620 118.700 -0.205 0.000 2.069 151 N HA -0.213 4.526 4.740 -0.002 0.000 0.191 151 N C 1.831 177.262 175.510 -0.133 0.000 1.031 151 N CA 1.653 54.595 53.050 -0.180 0.000 0.852 151 N CB -0.684 37.673 38.487 -0.216 0.000 1.018 151 N HN 0.486 nan 8.380 nan 0.000 0.423 152 H N 0.685 119.713 119.070 -0.069 0.000 2.352 152 H HA 0.035 4.590 4.556 -0.001 0.000 0.299 152 H C 2.134 177.411 175.328 -0.085 0.000 1.097 152 H CA 1.162 57.170 56.048 -0.066 0.000 1.311 152 H CB -0.500 29.225 29.762 -0.061 0.000 1.377 152 H HN 0.174 nan 8.280 nan 0.000 0.504 153 S N 0.086 115.773 115.700 -0.023 0.000 2.368 153 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 153 S C 2.599 177.165 174.600 -0.057 0.000 1.029 153 S CA 0.975 59.133 58.200 -0.071 0.000 0.988 153 S CB -0.281 62.823 63.200 -0.159 0.000 0.838 153 S HN 0.127 nan 8.310 nan 0.000 0.462 154 V N 1.885 121.759 119.914 -0.067 0.000 2.295 154 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 154 V C 2.546 178.630 176.094 -0.017 0.000 1.049 154 V CA 2.192 64.465 62.300 -0.044 0.000 1.024 154 V CB -1.485 30.311 31.823 -0.046 0.000 0.648 154 V HN 0.495 nan 8.190 nan 0.000 0.447 155 T N 0.488 115.041 114.554 -0.001 0.000 2.652 155 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 155 T C 1.831 176.536 174.700 0.009 0.000 1.039 155 T CA 2.025 64.134 62.100 0.015 0.000 1.153 155 T CB -0.353 68.542 68.868 0.044 0.000 0.863 155 T HN 0.346 nan 8.240 nan 0.000 0.428 156 I N 0.538 121.111 120.570 0.006 0.000 2.264 156 I HA -0.115 4.054 4.170 -0.002 0.000 0.248 156 I C 2.017 178.129 176.117 -0.008 0.000 1.111 156 I CA 1.313 62.610 61.300 -0.005 0.000 1.382 156 I CB -0.319 37.674 38.000 -0.012 0.000 1.060 156 I HN 0.218 nan 8.210 nan 0.000 0.418 157 L N 0.266 121.482 121.223 -0.012 0.000 2.529 157 L HA 0.192 4.531 4.340 -0.002 0.000 0.223 157 L C 1.429 178.298 176.870 -0.002 0.000 1.113 157 L CA -0.347 54.487 54.840 -0.010 0.000 0.861 157 L CB -0.589 41.460 42.059 -0.017 0.000 1.012 157 L HN 0.178 nan 8.230 nan 0.000 0.461 158 G N 0.530 109.330 108.800 0.000 0.000 2.257 158 G HA2 0.233 4.192 3.960 -0.002 0.000 0.235 158 G HA3 0.233 4.192 3.960 -0.002 0.000 0.235 158 G C 0.730 175.634 174.900 0.007 0.000 1.225 158 G CA 0.336 45.440 45.100 0.006 0.000 0.878 158 G HN 0.406 nan 8.290 nan 0.000 0.505 159 G N 1.069 109.876 108.800 0.011 0.000 2.675 159 G HA2 -0.135 3.825 3.960 -0.002 0.000 0.196 159 G HA3 -0.135 3.825 3.960 -0.002 0.000 0.196 159 G C 0.370 175.275 174.900 0.008 0.000 0.679 159 G CA 0.231 45.337 45.100 0.010 0.000 0.886 159 G HN 0.698 nan 8.290 nan 0.000 0.320 160 L N 1.843 123.072 121.223 0.011 0.000 2.644 160 L HA 0.946 5.286 4.340 -0.002 0.000 0.213 160 L C 1.513 178.388 176.870 0.008 0.000 1.622 160 L CA 0.291 55.136 54.840 0.009 0.000 2.969 160 L CB -0.212 41.855 42.059 0.012 0.000 2.760 160 L HN 1.135 nan 8.230 nan 0.000 0.871 161 R N -0.289 120.216 120.500 0.010 0.000 4.167 161 R HA 0.635 4.974 4.340 -0.002 0.000 0.251 161 R C -1.454 174.852 176.300 0.010 0.000 0.942 161 R CA 0.087 56.191 56.100 0.008 0.000 0.731 161 R CB 0.861 31.165 30.300 0.006 0.000 1.870 161 R HN 0.475 nan 8.270 nan 0.000 0.379 167 V N 3.137 123.073 119.914 0.036 0.000 2.282 167 V HA -0.120 3.999 4.120 -0.002 0.000 0.249 167 V C -0.790 175.355 176.094 0.085 0.000 1.057 167 V CA 1.980 64.310 62.300 0.050 0.000 1.032 167 V CB -1.070 30.766 31.823 0.021 0.000 0.645 167 V HN 0.514 nan 8.190 nan 0.000 0.447 168 P HA -0.131 nan 4.420 nan 0.000 0.217 168 P C 1.662 179.053 177.300 0.151 0.000 1.151 168 P CA 1.129 64.292 63.100 0.104 0.000 0.828 168 P CB -0.017 31.710 31.700 0.045 0.000 0.788 169 Q N -0.178 119.678 119.800 0.093 0.000 2.124 169 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 169 Q C 1.954 178.004 176.000 0.082 0.000 0.977 169 Q CA 2.192 58.041 55.803 0.077 0.000 0.850 169 Q CB -1.554 27.213 28.738 0.049 0.000 0.901 169 Q HN 0.120 nan 8.270 nan 0.000 0.429 170 T N 0.124 114.734 114.554 0.093 0.000 2.821 170 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 170 T C 1.249 176.006 174.700 0.094 0.000 1.046 170 T CA 1.093 63.240 62.100 0.078 0.000 1.139 170 T CB -0.443 68.468 68.868 0.072 0.000 0.871 170 T HN 0.389 nan 8.240 nan 0.000 0.454 171 F N 2.179 122.134 119.950 0.008 0.000 2.134 171 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 171 F C 2.226 178.032 175.800 0.010 0.000 1.097 171 F CA 1.279 59.283 58.000 0.007 0.000 1.264 171 F CB -0.182 38.821 39.000 0.004 0.000 1.001 171 F HN -0.049 nan 8.300 nan 0.000 0.479 172 K N 0.251 120.626 120.400 -0.041 0.000 1.991 172 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 172 K C 1.818 178.342 176.600 -0.127 0.000 1.049 172 K CA 2.164 58.390 56.287 -0.102 0.000 0.932 172 K CB -0.413 32.106 32.500 0.031 0.000 0.717 172 K HN 0.183 nan 8.250 nan 0.000 0.441 173 D N 0.706 121.075 120.400 -0.052 0.000 2.117 173 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 173 D C 1.874 178.146 176.300 -0.046 0.000 0.987 173 D CA 0.795 54.778 54.000 -0.028 0.000 0.829 173 D CB -0.191 40.610 40.800 0.001 0.000 0.961 173 D HN 0.132 nan 8.370 nan 0.000 0.460 174 L N 0.741 121.917 121.223 -0.079 0.000 2.056 174 L HA -0.069 4.270 4.340 -0.002 0.000 0.207 174 L C 2.201 179.002 176.870 -0.115 0.000 1.078 174 L CA 1.387 56.180 54.840 -0.079 0.000 0.749 174 L CB -0.614 41.402 42.059 -0.071 0.000 0.901 174 L HN -0.131 nan 8.230 nan 0.000 0.433 175 S N -1.054 114.504 115.700 -0.238 0.000 2.399 175 S HA -0.238 4.231 4.470 -0.002 0.000 0.231 175 S C 1.830 176.401 174.600 -0.050 0.000 1.022 175 S CA 1.233 59.303 58.200 -0.217 0.000 0.983 175 S CB -0.224 62.730 63.200 -0.410 0.000 0.803 175 S HN 0.471 nan 8.310 nan 0.000 0.480 176 Q N 1.407 121.185 119.800 -0.036 0.000 2.046 176 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 176 Q C 1.998 178.078 176.000 0.133 0.000 0.975 176 Q CA 1.351 57.189 55.803 0.058 0.000 0.836 176 Q CB -0.265 28.492 28.738 0.031 0.000 0.896 176 Q HN 0.300 nan 8.270 nan 0.000 0.428 177 E N -0.135 120.116 120.200 0.084 0.000 2.049 177 E HA -0.209 4.140 4.350 -0.002 0.000 0.198 177 E C 2.025 178.720 176.600 0.160 0.000 1.007 177 E CA 1.465 57.934 56.400 0.114 0.000 0.809 177 E CB -0.799 28.938 29.700 0.061 0.000 0.749 177 E HN 0.339 nan 8.360 nan 0.000 0.450 178 S N -0.159 115.606 115.700 0.108 0.000 2.374 178 S HA -0.187 4.282 4.470 -0.002 0.000 0.227 178 S C 1.848 176.569 174.600 0.201 0.000 1.037 178 S CA 1.209 59.483 58.200 0.123 0.000 1.024 178 S CB -0.348 62.887 63.200 0.058 0.000 0.861 178 S HN 0.261 nan 8.310 nan 0.000 0.456 179 F N 2.353 122.342 119.950 0.065 0.000 2.084 179 F HA -0.051 4.475 4.527 -0.002 0.000 0.296 179 F C 2.058 177.913 175.800 0.091 0.000 1.111 179 F CA 2.041 60.074 58.000 0.056 0.000 1.224 179 F CB -0.676 38.333 39.000 0.014 0.000 0.991 179 F HN 0.198 nan 8.300 nan 0.000 0.471 180 D N -0.100 120.410 120.400 0.184 0.000 2.133 180 D HA -0.285 4.354 4.640 -0.002 0.000 0.195 180 D C 2.118 178.466 176.300 0.080 0.000 0.997 180 D CA 1.432 55.494 54.000 0.102 0.000 0.840 180 D CB -0.969 39.928 40.800 0.161 0.000 0.947 180 D HN 0.510 nan 8.370 nan 0.000 0.452 181 W N 1.473 122.784 121.300 0.018 0.000 2.353 181 W HA -0.160 4.499 4.660 -0.001 0.000 0.319 181 W C 2.016 178.592 176.519 0.094 0.000 1.207 181 W CA 0.846 58.255 57.345 0.107 0.000 1.291 181 W CB -0.642 28.882 29.460 0.107 0.000 1.159 181 W HN -0.004 nan 8.180 nan 0.000 0.478 182 L N 0.503 121.839 121.223 0.189 0.000 2.046 182 L HA -0.293 4.046 4.340 -0.002 0.000 0.208 182 L C 2.868 179.637 176.870 -0.167 0.000 1.077 182 L CA 2.065 56.920 54.840 0.025 0.000 0.747 182 L CB -1.127 40.905 42.059 -0.045 0.000 0.896 182 L HN 0.110 nan 8.230 nan 0.000 0.432 183 Q N -0.065 119.511 119.800 -0.373 0.000 2.016 183 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 183 Q C 2.209 178.041 176.000 -0.280 0.000 0.978 183 Q CA 1.747 57.269 55.803 -0.468 0.000 0.833 183 Q CB -0.328 28.048 28.738 -0.603 0.000 0.895 183 Q HN 0.494 nan 8.270 nan 0.000 0.427 184 G N 0.168 108.843 108.800 -0.209 0.000 2.440 184 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 184 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 184 G C 1.250 175.938 174.900 -0.355 0.000 1.154 184 G CA 1.040 46.003 45.100 -0.230 0.000 0.767 184 G HN 0.442 nan 8.290 nan 0.000 0.552 185 H N -1.499 117.391 119.070 -0.300 0.000 2.395 185 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 185 H C 2.190 177.453 175.328 -0.109 0.000 1.070 185 H CA 1.258 57.165 56.048 -0.236 0.000 1.356 185 H CB -0.185 29.475 29.762 -0.170 0.000 1.401 185 H HN 0.446 nan 8.280 nan 0.000 0.524 186 Y N 1.167 121.386 120.300 -0.135 0.000 2.114 186 Y HA -0.338 4.211 4.550 -0.002 0.000 0.282 186 Y C 2.007 177.799 175.900 -0.180 0.000 1.165 186 Y CA 1.638 59.623 58.100 -0.191 0.000 1.148 186 Y CB -0.565 37.651 38.460 -0.406 0.000 0.972 186 Y HN 0.039 nan 8.280 nan 0.000 0.504 187 Y N 0.239 120.476 120.300 -0.105 0.000 2.314 187 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 187 Y C 2.529 178.221 175.900 -0.347 0.000 1.129 187 Y CA 1.287 59.254 58.100 -0.221 0.000 1.201 187 Y CB -0.747 37.645 38.460 -0.113 0.000 0.999 187 Y HN 0.125 nan 8.280 nan 0.000 0.541 188 K N -0.682 119.506 120.400 -0.352 0.000 2.057 188 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 188 K C 1.336 177.520 176.600 -0.694 0.000 1.050 188 K CA 1.840 57.706 56.287 -0.702 0.000 0.935 188 K CB -0.353 31.427 32.500 -1.199 0.000 0.715 188 K HN 0.349 nan 8.250 nan 0.000 0.439 189 W N 0.611 121.844 121.300 -0.112 0.000 3.077 189 W HA 0.157 4.816 4.660 -0.001 0.000 0.266 189 W C 0.271 176.709 176.519 -0.135 0.000 1.300 189 W CA -0.684 56.599 57.345 -0.103 0.000 1.586 189 W CB 0.397 29.809 29.460 -0.080 0.000 1.103 189 W HN -0.086 nan 8.180 nan 0.000 0.652 190 N N 2.064 120.713 118.700 -0.084 0.000 3.040 190 N HA 0.029 4.768 4.740 -0.002 0.000 0.305 190 N C -0.181 175.246 175.510 -0.138 0.000 1.611 190 N CA -0.078 52.879 53.050 -0.155 0.000 1.049 190 N CB 0.128 38.360 38.487 -0.424 0.000 1.342 190 N HN 0.385 nan 8.380 nan 0.000 0.497 191 Q N -0.178 119.551 119.800 -0.118 0.000 2.392 191 Q HA 0.136 4.475 4.340 -0.002 0.000 0.262 191 Q C 0.168 176.061 176.000 -0.178 0.000 1.003 191 Q CA 0.254 55.921 55.803 -0.226 0.000 0.888 191 Q CB 1.379 29.888 28.738 -0.383 0.000 1.260 191 Q HN 0.077 nan 8.270 nan 0.000 0.435 192 K N 0.816 121.114 120.400 -0.170 0.000 2.202 192 K HA 0.053 4.372 4.320 -0.002 0.000 0.201 192 K C -0.090 176.531 176.600 0.035 0.000 1.051 192 K CA 0.398 56.665 56.287 -0.033 0.000 0.977 192 K CB 0.488 32.955 32.500 -0.054 0.000 0.792 192 K HN 0.626 nan 8.250 nan 0.000 0.469 193 D N -0.567 119.745 120.400 -0.146 0.000 2.256 193 D HA 0.141 4.780 4.640 -0.002 0.000 0.240 193 D C -0.905 175.241 176.300 -0.257 0.000 1.062 193 D CA -0.376 53.597 54.000 -0.045 0.000 0.832 193 D CB 0.838 41.621 40.800 -0.029 0.000 1.135 193 D HN -0.061 nan 8.370 nan 0.000 0.484 194 F N 1.447 121.481 119.950 0.139 0.000 2.814 194 F HA 0.273 4.799 4.527 -0.002 0.000 0.326 194 F C 1.874 177.757 175.800 0.139 0.000 1.159 194 F CA -0.634 57.399 58.000 0.054 0.000 1.234 194 F CB 1.138 39.924 39.000 -0.357 0.000 1.016 194 F HN 0.511 nan 8.300 nan 0.000 0.510 195 G N 0.485 109.421 108.800 0.227 0.000 2.446 195 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.217 195 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.217 195 G C 1.868 176.724 174.900 -0.072 0.000 1.168 195 G CA 1.371 46.470 45.100 -0.002 0.000 0.771 195 G HN 0.426 nan 8.290 nan 0.000 0.551 196 S N 0.447 116.178 115.700 0.051 0.000 2.419 196 S HA -0.078 4.391 4.470 -0.002 0.000 0.235 196 S C 2.051 176.573 174.600 -0.130 0.000 1.019 196 S CA 1.274 59.444 58.200 -0.050 0.000 0.982 196 S CB -0.527 62.600 63.200 -0.121 0.000 0.789 196 S HN 0.226 nan 8.310 nan 0.000 0.490 197 F N 0.722 120.590 119.950 -0.138 0.000 2.206 197 F HA 0.132 4.658 4.527 -0.002 0.000 0.298 197 F C 2.258 177.943 175.800 -0.191 0.000 1.090 197 F CA 0.658 58.553 58.000 -0.175 0.000 1.323 197 F CB -0.806 38.061 39.000 -0.222 0.000 1.028 197 F HN 0.134 nan 8.300 nan 0.000 0.492 198 Y N -0.046 120.263 120.300 0.016 0.000 2.184 198 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 198 Y C 2.452 178.362 175.900 0.016 0.000 1.129 198 Y CA 1.281 59.354 58.100 -0.045 0.000 1.144 198 Y CB -0.964 37.309 38.460 -0.311 0.000 0.995 198 Y HN 0.053 nan 8.280 nan 0.000 0.513 199 E N 0.418 120.670 120.200 0.086 0.000 2.130 199 E HA -0.272 4.077 4.350 -0.002 0.000 0.196 199 E C 2.178 178.791 176.600 0.021 0.000 0.998 199 E CA 1.532 58.016 56.400 0.140 0.000 0.806 199 E CB -0.054 29.712 29.700 0.110 0.000 0.738 199 E HN 0.319 nan 8.360 nan 0.000 0.459 200 K N -0.889 119.433 120.400 -0.131 0.000 2.155 200 K HA -0.136 4.183 4.320 -0.002 0.000 0.203 200 K C 1.149 177.518 176.600 -0.384 0.000 1.052 200 K CA 1.155 57.236 56.287 -0.344 0.000 0.948 200 K CB 0.108 32.228 32.500 -0.633 0.000 0.728 200 K HN 0.190 nan 8.250 nan 0.000 0.448 201 Y N -0.804 119.499 120.300 0.004 0.000 2.498 201 Y HA 0.111 4.660 4.550 -0.002 0.000 0.259 201 Y C 1.574 177.519 175.900 0.076 0.000 1.086 201 Y CA -0.178 57.927 58.100 0.009 0.000 1.287 201 Y CB 0.354 38.788 38.460 -0.044 0.000 1.146 201 Y HN -0.040 nan 8.280 nan 0.000 0.523 202 I N 0.190 120.930 120.570 0.284 0.000 2.364 202 I HA 0.019 4.188 4.170 -0.002 0.000 0.241 202 I C 1.489 177.737 176.117 0.219 0.000 1.082 202 I CA 0.868 62.353 61.300 0.308 0.000 1.401 202 I CB -1.052 37.206 38.000 0.429 0.000 1.126 202 I HN 0.176 nan 8.210 nan 0.000 0.429 203 N N 0.000 118.815 118.700 0.192 0.000 1.763 203 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 203 N CA 0.000 53.128 53.050 0.130 0.000 0.885 203 N CB 0.000 38.576 38.487 0.149 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667