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 3mf7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VYMVYVSQDR LTPSAKHAVA KAITDAHRGL TGTQHFLAQV NFQEQPAGNV DATA SEQUENCE FLGGVQQGGD TIFVHGLHRE GRSADLKGQL AQRIVDDVSV AAEIDRKHIW DATA SEQUENCE VYFGEMPAQQ MVEYGRF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.853 176.094 -0.401 0.000 1.182 2 V CA 0.000 62.159 62.300 -0.235 0.000 1.235 2 V CB 0.000 31.724 31.823 -0.165 0.000 1.184 3 Y N 4.735 124.932 120.300 -0.172 0.000 2.369 3 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 3 Y C 0.429 176.159 175.900 -0.283 0.000 0.961 3 Y CA -0.792 57.194 58.100 -0.191 0.000 1.186 3 Y CB 1.577 39.937 38.460 -0.167 0.000 1.139 3 Y HN 0.463 nan 8.280 nan 0.000 0.494 4 M N 4.420 123.906 119.600 -0.191 0.000 2.120 4 M HA 0.276 4.756 4.480 0.000 0.000 0.354 4 M C -0.753 175.239 176.300 -0.515 0.000 1.287 4 M CA -0.574 54.502 55.300 -0.373 0.000 1.103 4 M CB 0.688 33.114 32.600 -0.290 0.000 1.623 4 M HN 0.235 nan 8.290 nan 0.000 0.471 5 V N 5.768 125.302 119.914 -0.632 0.000 2.326 5 V HA 0.304 4.424 4.120 0.000 0.000 0.281 5 V C -1.027 174.849 176.094 -0.364 0.000 1.015 5 V CA -0.709 61.328 62.300 -0.438 0.000 0.823 5 V CB 0.586 32.130 31.823 -0.464 0.000 1.009 5 V HN 0.602 nan 8.190 nan 0.000 0.436 6 Y N 3.896 124.224 120.300 0.047 0.000 2.425 6 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 6 Y C 0.210 176.182 175.900 0.120 0.000 0.976 6 Y CA -0.423 57.740 58.100 0.105 0.000 1.190 6 Y CB 1.607 40.152 38.460 0.142 0.000 1.136 6 Y HN 0.439 nan 8.280 nan 0.000 0.517 7 V N 2.264 122.313 119.914 0.224 0.000 3.130 7 V HA 0.563 4.683 4.120 0.000 0.000 0.310 7 V C -0.460 175.698 176.094 0.107 0.000 1.158 7 V CA -0.732 61.661 62.300 0.156 0.000 1.029 7 V CB 2.560 34.479 31.823 0.159 0.000 1.057 7 V HN 0.702 nan 8.190 nan 0.000 0.436 8 S N 2.404 118.137 115.700 0.055 0.000 2.565 8 S HA 0.348 4.818 4.470 0.000 0.000 0.274 8 S C -0.406 174.202 174.600 0.013 0.000 1.309 8 S CA -0.110 58.106 58.200 0.027 0.000 1.043 8 S CB 1.188 64.386 63.200 -0.004 0.000 0.939 8 S HN 0.811 nan 8.310 nan 0.000 0.504 9 Q N 1.819 121.626 119.800 0.013 0.000 2.283 9 Q HA -0.036 4.304 4.340 0.000 0.000 0.301 9 Q C 0.054 176.044 176.000 -0.017 0.000 1.063 9 Q CA 1.107 56.911 55.803 0.001 0.000 0.952 9 Q CB -0.182 28.559 28.738 0.006 0.000 1.166 9 Q HN 0.659 nan 8.270 nan 0.000 0.381 10 D N 2.116 122.498 120.400 -0.030 0.000 2.946 10 D HA -0.222 4.418 4.640 0.000 0.000 0.202 10 D C 0.606 176.880 176.300 -0.044 0.000 1.068 10 D CA 1.094 55.070 54.000 -0.039 0.000 1.011 10 D CB -0.336 40.447 40.800 -0.028 0.000 1.105 10 D HN 0.633 nan 8.370 nan 0.000 0.425 11 R N 0.052 120.527 120.500 -0.042 0.000 2.075 11 R HA 0.044 4.384 4.340 0.000 0.000 0.232 11 R C 1.223 177.490 176.300 -0.055 0.000 1.126 11 R CA 0.688 56.762 56.100 -0.044 0.000 0.963 11 R CB -0.157 30.121 30.300 -0.037 0.000 0.858 11 R HN 0.326 nan 8.270 nan 0.000 0.435 12 L N 2.313 123.488 121.223 -0.081 0.000 2.257 12 L HA 0.184 4.524 4.340 0.000 0.000 0.290 12 L C 0.691 177.488 176.870 -0.121 0.000 1.044 12 L CA -0.605 54.166 54.840 -0.115 0.000 0.810 12 L CB 1.439 43.377 42.059 -0.202 0.000 1.193 12 L HN 0.104 nan 8.230 nan 0.000 0.425 13 T N 0.072 114.573 114.554 -0.088 0.000 2.734 13 T HA 0.122 4.472 4.350 0.000 0.000 0.314 13 T C -1.742 172.900 174.700 -0.097 0.000 1.057 13 T CA -1.236 60.818 62.100 -0.076 0.000 1.047 13 T CB 0.646 69.484 68.868 -0.051 0.000 0.991 13 T HN 0.326 nan 8.240 nan 0.000 0.540 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 2.061 179.333 177.300 -0.046 0.000 1.153 14 P CA 1.819 64.876 63.100 -0.073 0.000 0.858 14 P CB -0.229 31.441 31.700 -0.051 0.000 0.789 15 S N -0.562 115.117 115.700 -0.035 0.000 2.368 15 S HA -0.137 4.333 4.470 0.000 0.000 0.225 15 S C 2.131 176.742 174.600 0.019 0.000 1.030 15 S CA 1.254 59.449 58.200 -0.008 0.000 0.999 15 S CB -1.514 61.674 63.200 -0.020 0.000 0.844 15 S HN 0.135 nan 8.310 nan 0.000 0.459 16 A N 2.314 125.120 122.820 -0.024 0.000 1.930 16 A HA -0.010 4.310 4.320 0.000 0.000 0.217 16 A C 2.258 179.805 177.584 -0.062 0.000 1.175 16 A CA 1.393 53.413 52.037 -0.028 0.000 0.627 16 A CB -0.563 18.409 19.000 -0.047 0.000 0.815 16 A HN 0.547 nan 8.150 nan 0.000 0.443 17 K N -1.128 119.168 120.400 -0.174 0.000 2.032 17 K HA -0.212 4.108 4.320 0.000 0.000 0.209 17 K C 2.151 178.719 176.600 -0.053 0.000 1.048 17 K CA 1.499 57.556 56.287 -0.383 0.000 0.927 17 K CB -0.434 31.721 32.500 -0.574 0.000 0.712 17 K HN 0.705 nan 8.250 nan 0.000 0.441 18 H N 0.628 119.666 119.070 -0.053 0.000 2.352 18 H HA -0.093 4.463 4.556 0.000 0.000 0.299 18 H C 1.846 177.198 175.328 0.040 0.000 1.097 18 H CA 1.776 57.836 56.048 0.019 0.000 1.311 18 H CB 0.116 29.876 29.762 -0.003 0.000 1.377 18 H HN 0.216 nan 8.280 nan 0.000 0.504 19 A N 0.487 123.373 122.820 0.110 0.000 1.902 19 A HA -0.106 4.214 4.320 0.000 0.000 0.217 19 A C 2.898 180.498 177.584 0.026 0.000 1.181 19 A CA 1.678 53.753 52.037 0.064 0.000 0.623 19 A CB -0.900 18.142 19.000 0.071 0.000 0.818 19 A HN 0.307 nan 8.150 nan 0.000 0.443 20 V N -0.203 119.757 119.914 0.076 0.000 2.358 20 V HA -0.216 3.904 4.120 0.000 0.000 0.246 20 V C 3.054 179.207 176.094 0.099 0.000 1.047 20 V CA 1.831 64.208 62.300 0.128 0.000 1.035 20 V CB -1.217 30.758 31.823 0.254 0.000 0.658 20 V HN 0.615 nan 8.190 nan 0.000 0.452 21 A N -0.060 122.855 122.820 0.158 0.000 1.908 21 A HA -0.292 4.028 4.320 0.000 0.000 0.218 21 A C 2.342 179.849 177.584 -0.128 0.000 1.181 21 A CA 2.315 54.353 52.037 0.002 0.000 0.627 21 A CB -0.502 18.534 19.000 0.060 0.000 0.818 21 A HN 0.546 nan 8.150 nan 0.000 0.445 22 K N -0.329 119.962 120.400 -0.181 0.000 2.057 22 K HA -0.081 4.239 4.320 0.000 0.000 0.207 22 K C 2.162 178.700 176.600 -0.103 0.000 1.049 22 K CA 1.254 57.438 56.287 -0.173 0.000 0.931 22 K CB -0.362 32.030 32.500 -0.179 0.000 0.714 22 K HN 0.348 nan 8.250 nan 0.000 0.440 23 A N 1.332 124.109 122.820 -0.072 0.000 1.883 23 A HA -0.153 4.167 4.320 0.000 0.000 0.217 23 A C 2.105 179.631 177.584 -0.096 0.000 1.186 23 A CA 1.659 53.662 52.037 -0.056 0.000 0.624 23 A CB -0.580 18.407 19.000 -0.021 0.000 0.822 23 A HN 0.363 nan 8.150 nan 0.000 0.444 24 I N -0.773 119.706 120.570 -0.152 0.000 2.233 24 I HA -0.191 3.979 4.170 0.000 0.000 0.243 24 I C 2.621 178.564 176.117 -0.289 0.000 1.093 24 I CA 1.665 62.790 61.300 -0.291 0.000 1.380 24 I CB -0.669 37.065 38.000 -0.444 0.000 1.067 24 I HN 0.254 nan 8.210 nan 0.000 0.413 25 T N 0.179 114.608 114.554 -0.209 0.000 2.652 25 T HA -0.193 4.157 4.350 0.000 0.000 0.267 25 T C 1.524 176.165 174.700 -0.098 0.000 1.039 25 T CA 1.696 63.715 62.100 -0.136 0.000 1.153 25 T CB -0.336 68.466 68.868 -0.112 0.000 0.863 25 T HN 0.277 nan 8.240 nan 0.000 0.428 26 D N 1.142 121.487 120.400 -0.093 0.000 2.144 26 D HA 0.013 4.653 4.640 0.000 0.000 0.199 26 D C 2.327 178.584 176.300 -0.072 0.000 0.984 26 D CA 1.109 55.065 54.000 -0.074 0.000 0.834 26 D CB -0.502 40.264 40.800 -0.056 0.000 0.955 26 D HN 0.395 nan 8.370 nan 0.000 0.465 27 A N 0.214 122.993 122.820 -0.070 0.000 1.883 27 A HA -0.256 4.064 4.320 0.000 0.000 0.217 27 A C 2.078 179.625 177.584 -0.061 0.000 1.186 27 A CA 2.055 54.060 52.037 -0.053 0.000 0.624 27 A CB -1.001 17.975 19.000 -0.040 0.000 0.822 27 A HN 0.339 nan 8.150 nan 0.000 0.444 28 H N -0.573 118.406 119.070 -0.150 0.000 2.321 28 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 28 H C 2.352 177.521 175.328 -0.264 0.000 1.087 28 H CA 2.054 58.005 56.048 -0.160 0.000 1.319 28 H CB -0.024 29.680 29.762 -0.096 0.000 1.379 28 H HN 0.423 nan 8.280 nan 0.000 0.501 29 R N -0.722 119.666 120.500 -0.187 0.000 2.081 29 R HA -0.084 4.256 4.340 0.000 0.000 0.235 29 R C 2.593 178.783 176.300 -0.182 0.000 1.131 29 R CA 1.061 56.990 56.100 -0.285 0.000 0.960 29 R CB -0.493 29.685 30.300 -0.204 0.000 0.856 29 R HN 0.442 nan 8.270 nan 0.000 0.436 30 G N 0.537 109.258 108.800 -0.131 0.000 2.470 30 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 30 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 30 G C 1.172 176.011 174.900 -0.102 0.000 1.121 30 G CA 0.423 45.467 45.100 -0.093 0.000 0.766 30 G HN 0.179 nan 8.290 nan 0.000 0.553 31 L N 1.027 122.158 121.223 -0.153 0.000 2.857 31 L HA 0.274 4.614 4.340 0.000 0.000 0.249 31 L C 0.742 177.495 176.870 -0.195 0.000 1.172 31 L CA -0.045 54.703 54.840 -0.155 0.000 0.980 31 L CB 0.466 42.434 42.059 -0.150 0.000 1.299 31 L HN 0.199 nan 8.230 nan 0.000 0.535 32 T N -3.878 110.556 114.554 -0.200 0.000 2.907 32 T HA 0.763 5.113 4.350 0.000 0.000 0.290 32 T C 0.152 174.811 174.700 -0.067 0.000 1.066 32 T CA -0.338 61.671 62.100 -0.153 0.000 1.012 32 T CB 2.384 71.138 68.868 -0.191 0.000 1.184 32 T HN -0.001 nan 8.240 nan 0.000 0.522 33 G N -0.220 108.573 108.800 -0.012 0.000 2.890 33 G HA2 0.468 4.428 3.960 0.000 0.000 0.189 33 G HA3 0.468 4.428 3.960 0.000 0.000 0.189 33 G C 1.097 176.037 174.900 0.068 0.000 1.342 33 G CA 0.044 45.154 45.100 0.017 0.000 1.026 33 G HN 1.048 nan 8.290 nan 0.000 0.579 34 T N -2.142 112.447 114.554 0.059 0.000 3.072 34 T HA -0.059 4.291 4.350 0.000 0.000 0.266 34 T C 1.961 176.716 174.700 0.092 0.000 1.127 34 T CA 1.444 63.590 62.100 0.077 0.000 1.107 34 T CB -0.099 68.799 68.868 0.050 0.000 0.910 34 T HN 0.369 nan 8.240 nan 0.000 0.513 35 Q N 0.589 120.439 119.800 0.084 0.000 2.226 35 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 35 Q C 0.930 177.005 176.000 0.125 0.000 0.975 35 Q CA 0.957 56.808 55.803 0.080 0.000 0.866 35 Q CB -0.658 28.114 28.738 0.056 0.000 0.915 35 Q HN 0.838 nan 8.270 nan 0.000 0.440 36 H N -0.606 118.508 119.070 0.073 0.000 3.001 36 H HA -0.041 4.515 4.556 -0.000 0.000 0.334 36 H C 0.241 175.659 175.328 0.151 0.000 1.034 36 H CA 0.088 56.201 56.048 0.109 0.000 1.420 36 H CB 0.280 30.099 29.762 0.095 0.000 1.405 36 H HN 0.097 nan 8.280 nan 0.000 0.593 37 F N 4.346 123.894 119.950 -0.671 0.000 2.485 37 F HA 0.416 4.943 4.527 0.000 0.000 0.274 37 F C -0.804 174.605 175.800 -0.651 0.000 0.963 37 F CA 0.177 57.885 58.000 -0.487 0.000 1.169 37 F CB 0.407 39.249 39.000 -0.263 0.000 1.145 37 F HN 0.467 nan 8.300 nan 0.000 0.682 38 L N 0.809 121.403 121.223 -1.050 0.000 2.565 38 L HA 0.576 4.916 4.340 0.000 0.000 0.261 38 L C -1.640 175.016 176.870 -0.357 0.000 0.932 38 L CA -0.842 53.491 54.840 -0.846 0.000 0.878 38 L CB 1.821 43.113 42.059 -1.279 0.000 1.333 38 L HN 0.232 nan 8.230 nan 0.000 0.409 39 A N 3.761 126.515 122.820 -0.112 0.000 2.274 39 A HA 0.542 4.862 4.320 0.000 0.000 0.309 39 A C -0.592 176.949 177.584 -0.072 0.000 1.226 39 A CA -0.335 51.681 52.037 -0.035 0.000 0.853 39 A CB 1.257 20.274 19.000 0.029 0.000 1.146 39 A HN 0.718 nan 8.150 nan 0.000 0.518 40 Q N 2.211 121.979 119.800 -0.053 0.000 2.257 40 Q HA 0.573 4.913 4.340 0.000 0.000 0.255 40 Q C -1.527 174.456 176.000 -0.029 0.000 0.920 40 Q CA -0.391 55.379 55.803 -0.054 0.000 0.927 40 Q CB 1.261 29.967 28.738 -0.054 0.000 1.229 40 Q HN 0.499 nan 8.270 nan 0.000 0.433 41 V N 4.806 124.665 119.914 -0.091 0.000 2.409 41 V HA 0.351 4.471 4.120 0.000 0.000 0.291 41 V C -0.510 175.414 176.094 -0.283 0.000 1.020 41 V CA -0.867 61.306 62.300 -0.212 0.000 0.848 41 V CB 1.662 33.300 31.823 -0.309 0.000 0.990 41 V HN 0.753 nan 8.190 nan 0.000 0.430 42 N N 4.350 122.841 118.700 -0.348 0.000 2.573 42 N HA 0.401 5.141 4.740 0.000 0.000 0.262 42 N C -1.165 174.147 175.510 -0.330 0.000 1.029 42 N CA -0.380 52.526 53.050 -0.240 0.000 0.882 42 N CB 0.911 39.306 38.487 -0.153 0.000 1.204 42 N HN 0.386 nan 8.380 nan 0.000 0.519 43 F N 1.455 121.346 119.950 -0.098 0.000 2.456 43 F HA 0.263 4.790 4.527 0.000 0.000 0.358 43 F C 1.067 176.799 175.800 -0.113 0.000 1.095 43 F CA -0.033 57.899 58.000 -0.113 0.000 1.216 43 F CB 0.930 39.893 39.000 -0.061 0.000 1.125 43 F HN 0.131 nan 8.300 nan 0.000 0.549 44 Q N 3.918 123.728 119.800 0.016 0.000 2.401 44 Q HA 0.267 4.607 4.340 0.000 0.000 0.260 44 Q C -0.788 175.288 176.000 0.127 0.000 1.034 44 Q CA -0.362 55.458 55.803 0.028 0.000 0.737 44 Q CB 1.683 30.374 28.738 -0.077 0.000 1.227 44 Q HN 0.706 nan 8.270 nan 0.000 0.488 45 E N 1.793 122.064 120.200 0.118 0.000 2.231 45 E HA 0.379 4.729 4.350 0.000 0.000 0.277 45 E C -0.327 176.330 176.600 0.096 0.000 0.999 45 E CA -0.545 55.916 56.400 0.102 0.000 0.827 45 E CB 1.357 31.093 29.700 0.059 0.000 1.101 45 E HN 0.247 nan 8.360 nan 0.000 0.393 46 Q N 1.804 121.657 119.800 0.088 0.000 2.456 46 Q HA 0.379 4.719 4.340 0.000 0.000 0.283 46 Q C -2.522 173.504 176.000 0.043 0.000 1.084 46 Q CA -2.274 53.572 55.803 0.070 0.000 0.801 46 Q CB 1.880 30.669 28.738 0.085 0.000 1.434 46 Q HN 0.381 nan 8.270 nan 0.000 0.419 47 P HA 0.024 nan 4.420 nan 0.000 0.266 47 P C -0.676 176.626 177.300 0.004 0.000 1.195 47 P CA 0.115 63.224 63.100 0.016 0.000 0.768 47 P CB 0.319 32.029 31.700 0.017 0.000 0.838 48 A N 2.721 125.535 122.820 -0.011 0.000 2.565 48 A HA 0.362 4.682 4.320 0.000 0.000 0.237 48 A C 1.527 179.081 177.584 -0.050 0.000 1.053 48 A CA 0.947 52.964 52.037 -0.034 0.000 0.755 48 A CB -1.357 17.619 19.000 -0.040 0.000 0.980 48 A HN 0.919 nan 8.150 nan 0.000 0.506 49 G N 1.695 110.437 108.800 -0.095 0.000 2.179 49 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 49 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 49 G C 0.551 175.370 174.900 -0.135 0.000 0.990 49 G CA 0.527 45.533 45.100 -0.157 0.000 0.646 49 G HN 0.721 nan 8.290 nan 0.000 0.517 50 N N -0.121 118.556 118.700 -0.038 0.000 2.398 50 N HA 0.276 5.016 4.740 0.000 0.000 0.188 50 N C 0.472 176.033 175.510 0.084 0.000 1.122 50 N CA 0.681 53.776 53.050 0.075 0.000 0.866 50 N CB 0.511 39.038 38.487 0.066 0.000 0.970 50 N HN 0.373 nan 8.380 nan 0.000 0.462 51 V N 1.354 121.220 119.914 -0.080 0.000 2.435 51 V HA 0.401 4.521 4.120 0.000 0.000 0.290 51 V C -0.671 175.280 176.094 -0.238 0.000 1.030 51 V CA -0.646 61.599 62.300 -0.091 0.000 0.881 51 V CB 0.958 32.694 31.823 -0.144 0.000 0.983 51 V HN -0.091 nan 8.190 nan 0.000 0.445 52 F N 4.802 124.674 119.950 -0.129 0.000 2.507 52 F HA 0.670 5.197 4.527 0.000 0.000 0.325 52 F C -0.144 175.583 175.800 -0.121 0.000 1.116 52 F CA -0.719 57.223 58.000 -0.096 0.000 0.930 52 F CB 1.741 40.694 39.000 -0.078 0.000 1.146 52 F HN 0.174 nan 8.300 nan 0.000 0.447 53 L N 2.500 123.758 121.223 0.058 0.000 2.349 53 L HA 0.534 4.874 4.340 0.000 0.000 0.278 53 L C 0.733 177.657 176.870 0.090 0.000 0.996 53 L CA -0.930 53.942 54.840 0.052 0.000 0.825 53 L CB 1.636 43.737 42.059 0.071 0.000 1.243 53 L HN 0.902 nan 8.230 nan 0.000 0.412 54 G N 2.037 110.891 108.800 0.089 0.000 2.321 54 G HA2 -0.157 3.803 3.960 0.000 0.000 0.287 54 G HA3 -0.157 3.803 3.960 0.000 0.000 0.287 54 G C 0.970 175.920 174.900 0.083 0.000 1.018 54 G CA 0.765 45.911 45.100 0.077 0.000 0.855 54 G HN 1.384 nan 8.290 nan 0.000 0.507 55 G N -3.328 105.541 108.800 0.116 0.000 2.179 55 G HA2 -0.049 3.911 3.960 0.000 0.000 0.260 55 G HA3 -0.049 3.911 3.960 0.000 0.000 0.260 55 G C 0.370 175.437 174.900 0.280 0.000 0.977 55 G CA 0.551 45.742 45.100 0.152 0.000 0.641 55 G HN 1.675 nan 8.290 nan 0.000 0.533 56 V N 1.463 121.499 119.914 0.203 0.000 2.370 56 V HA 0.455 4.575 4.120 0.000 0.000 0.279 56 V C 0.773 176.825 176.094 -0.070 0.000 1.029 56 V CA -0.478 61.887 62.300 0.108 0.000 0.870 56 V CB 1.707 33.556 31.823 0.044 0.000 0.984 56 V HN 0.480 nan 8.190 nan 0.000 0.451 57 Q N 3.940 123.571 119.800 -0.282 0.000 2.274 57 Q HA 0.100 4.440 4.340 0.000 0.000 0.280 57 Q C -0.345 175.415 176.000 -0.399 0.000 1.047 57 Q CA -0.074 55.250 55.803 -0.797 0.000 0.907 57 Q CB 0.581 28.914 28.738 -0.674 0.000 1.171 57 Q HN 0.625 nan 8.270 nan 0.000 0.381 58 Q N 2.091 121.654 119.800 -0.394 0.000 2.212 58 Q HA 0.255 4.595 4.340 0.000 0.000 0.238 58 Q C 0.637 176.543 176.000 -0.157 0.000 0.955 58 Q CA 0.176 55.867 55.803 -0.187 0.000 0.906 58 Q CB 1.449 30.115 28.738 -0.121 0.000 1.215 58 Q HN 0.927 nan 8.270 nan 0.000 0.478 59 G N -0.625 108.124 108.800 -0.084 0.000 2.880 59 G HA2 0.264 4.224 3.960 0.000 0.000 0.209 59 G HA3 0.264 4.224 3.960 0.000 0.000 0.209 59 G C 0.765 175.619 174.900 -0.077 0.000 1.157 59 G CA 0.468 45.524 45.100 -0.073 0.000 0.779 59 G HN 0.806 nan 8.290 nan 0.000 0.539 60 G N -0.152 108.597 108.800 -0.085 0.000 2.227 60 G HA2 -0.185 3.775 3.960 0.000 0.000 0.168 60 G HA3 -0.185 3.775 3.960 0.000 0.000 0.168 60 G C 0.666 175.508 174.900 -0.096 0.000 1.006 60 G CA 0.418 45.472 45.100 -0.077 0.000 0.684 60 G HN 0.233 nan 8.290 nan 0.000 0.489 61 D N 1.365 121.659 120.400 -0.176 0.000 2.348 61 D HA 0.149 4.789 4.640 0.000 0.000 0.211 61 D C 1.901 178.080 176.300 -0.202 0.000 0.998 61 D CA 1.253 55.068 54.000 -0.308 0.000 0.873 61 D CB 0.041 40.404 40.800 -0.728 0.000 0.925 61 D HN 0.652 nan 8.370 nan 0.000 0.524 62 T N -0.652 113.877 114.554 -0.040 0.000 2.946 62 T HA 0.223 4.573 4.350 0.000 0.000 0.311 62 T C 0.452 175.216 174.700 0.106 0.000 1.063 62 T CA -0.146 62.017 62.100 0.105 0.000 1.139 62 T CB 0.748 69.634 68.868 0.030 0.000 0.994 62 T HN -0.030 nan 8.240 nan 0.000 0.547 63 I N 3.079 123.763 120.570 0.189 0.000 2.499 63 I HA 0.415 4.585 4.170 0.000 0.000 0.288 63 I C -0.966 175.335 176.117 0.307 0.000 1.048 63 I CA -1.034 60.395 61.300 0.215 0.000 1.062 63 I CB 1.879 39.996 38.000 0.194 0.000 1.238 63 I HN 0.647 nan 8.210 nan 0.000 0.426 64 F N 7.957 127.984 119.950 0.129 0.000 2.411 64 F HA 0.570 5.097 4.527 -0.000 0.000 0.352 64 F C -0.824 175.128 175.800 0.253 0.000 1.123 64 F CA -0.986 57.094 58.000 0.134 0.000 1.044 64 F CB 1.275 40.257 39.000 -0.031 0.000 1.135 64 F HN 0.030 nan 8.300 nan 0.000 0.461 65 V N 6.925 126.771 119.914 -0.114 0.000 2.328 65 V HA 0.185 4.305 4.120 0.000 0.000 0.278 65 V C -0.332 175.540 176.094 -0.371 0.000 1.021 65 V CA -0.590 61.615 62.300 -0.158 0.000 0.838 65 V CB 0.858 32.739 31.823 0.096 0.000 0.999 65 V HN 0.777 nan 8.190 nan 0.000 0.447 66 H N 4.099 122.844 119.070 -0.542 0.000 2.685 66 H HA 0.524 5.080 4.556 -0.000 0.000 0.286 66 H C 0.425 175.701 175.328 -0.087 0.000 1.102 66 H CA -0.583 55.265 56.048 -0.333 0.000 1.254 66 H CB 0.954 30.564 29.762 -0.253 0.000 1.397 66 H HN 0.793 nan 8.280 nan 0.000 0.473 67 G N 5.853 114.730 108.800 0.128 0.000 2.325 67 G HA2 0.369 4.329 3.960 0.000 0.000 0.298 67 G HA3 0.369 4.329 3.960 0.000 0.000 0.298 67 G C -0.494 174.059 174.900 -0.579 0.000 1.134 67 G CA -0.655 44.220 45.100 -0.375 0.000 0.876 67 G HN 0.602 nan 8.290 nan 0.000 0.452 68 L N 3.362 124.211 121.223 -0.624 0.000 2.262 68 L HA 0.413 4.753 4.340 0.000 0.000 0.288 68 L C 0.042 176.778 176.870 -0.223 0.000 1.035 68 L CA -0.580 54.022 54.840 -0.397 0.000 0.820 68 L CB 0.728 42.594 42.059 -0.322 0.000 1.204 68 L HN 0.575 nan 8.230 nan 0.000 0.424 69 H N 1.712 120.673 119.070 -0.181 0.000 2.731 69 H HA 0.476 5.032 4.556 0.000 0.000 0.368 69 H C -0.376 174.915 175.328 -0.061 0.000 1.168 69 H CA -1.238 54.727 56.048 -0.137 0.000 1.181 69 H CB 2.060 31.733 29.762 -0.147 0.000 1.743 69 H HN 0.539 nan 8.280 nan 0.000 0.547 70 R N 1.080 121.636 120.500 0.093 0.000 2.641 70 R HA 0.138 4.478 4.340 0.000 0.000 0.269 70 R C -0.591 175.745 176.300 0.060 0.000 1.074 70 R CA -0.498 55.634 56.100 0.054 0.000 1.133 70 R CB 0.723 31.042 30.300 0.031 0.000 1.029 70 R HN 0.570 nan 8.270 nan 0.000 0.488 71 E N -0.239 119.989 120.200 0.047 0.000 2.408 71 E HA 0.198 4.548 4.350 0.000 0.000 0.259 71 E C 0.595 177.214 176.600 0.030 0.000 1.110 71 E CA 0.902 57.329 56.400 0.046 0.000 0.929 71 E CB 0.742 30.464 29.700 0.037 0.000 0.971 71 E HN 0.878 nan 8.360 nan 0.000 0.438 72 G N 1.477 110.295 108.800 0.031 0.000 2.316 72 G HA2 -0.205 3.755 3.960 0.000 0.000 0.203 72 G HA3 -0.205 3.755 3.960 0.000 0.000 0.203 72 G C 0.102 175.010 174.900 0.012 0.000 0.999 72 G CA -0.521 44.590 45.100 0.018 0.000 0.649 72 G HN 0.387 nan 8.290 nan 0.000 0.489 73 R N 1.611 122.117 120.500 0.010 0.000 2.594 73 R HA 0.502 4.842 4.340 0.000 0.000 0.272 73 R C 1.090 177.405 176.300 0.024 0.000 1.074 73 R CA 0.465 56.564 56.100 -0.001 0.000 1.105 73 R CB 0.864 31.142 30.300 -0.036 0.000 1.008 73 R HN 0.544 nan 8.270 nan 0.000 0.472 74 S N 0.995 116.706 115.700 0.018 0.000 2.584 74 S HA 0.114 4.584 4.470 0.000 0.000 0.270 74 S C 1.339 175.969 174.600 0.050 0.000 1.346 74 S CA -0.223 57.994 58.200 0.029 0.000 1.018 74 S CB 1.528 64.739 63.200 0.018 0.000 0.899 74 S HN 0.698 nan 8.310 nan 0.000 0.542 75 A N 1.268 124.119 122.820 0.051 0.000 1.908 75 A HA -0.138 4.182 4.320 0.000 0.000 0.218 75 A C 1.823 179.445 177.584 0.064 0.000 1.181 75 A CA 2.102 54.177 52.037 0.063 0.000 0.627 75 A CB -1.386 17.641 19.000 0.044 0.000 0.818 75 A HN 0.984 nan 8.150 nan 0.000 0.445 76 D N -0.922 119.504 120.400 0.044 0.000 2.117 76 D HA -0.128 4.512 4.640 0.000 0.000 0.197 76 D C 1.760 178.087 176.300 0.046 0.000 0.987 76 D CA 1.179 55.202 54.000 0.038 0.000 0.829 76 D CB -0.152 40.661 40.800 0.023 0.000 0.961 76 D HN 0.243 nan 8.370 nan 0.000 0.460 77 L N 0.905 122.152 121.223 0.040 0.000 2.027 77 L HA -0.070 4.270 4.340 0.000 0.000 0.206 77 L C 1.977 178.892 176.870 0.076 0.000 1.074 77 L CA 1.796 56.653 54.840 0.029 0.000 0.745 77 L CB -0.487 41.568 42.059 -0.006 0.000 0.898 77 L HN -0.078 nan 8.230 nan 0.000 0.433 78 K N -0.766 119.711 120.400 0.128 0.000 2.103 78 K HA -0.124 4.196 4.320 0.000 0.000 0.207 78 K C 1.993 178.792 176.600 0.332 0.000 1.048 78 K CA 1.204 57.668 56.287 0.295 0.000 0.930 78 K CB -0.714 32.000 32.500 0.357 0.000 0.716 78 K HN 0.558 nan 8.250 nan 0.000 0.444 79 G N 1.315 110.222 108.800 0.178 0.000 2.421 79 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 79 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 79 G C 1.330 176.299 174.900 0.114 0.000 1.171 79 G CA 0.638 45.809 45.100 0.119 0.000 0.775 79 G HN 0.325 nan 8.290 nan 0.000 0.543 80 Q N -0.660 119.198 119.800 0.097 0.000 2.084 80 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 80 Q C 2.468 178.531 176.000 0.105 0.000 0.978 80 Q CA 1.103 56.950 55.803 0.074 0.000 0.844 80 Q CB -0.276 28.487 28.738 0.041 0.000 0.898 80 Q HN 0.410 nan 8.270 nan 0.000 0.426 81 L N 0.620 121.941 121.223 0.163 0.000 2.027 81 L HA -0.087 4.253 4.340 0.000 0.000 0.206 81 L C 2.150 179.230 176.870 0.349 0.000 1.074 81 L CA 2.109 57.082 54.840 0.221 0.000 0.745 81 L CB -1.000 41.185 42.059 0.209 0.000 0.898 81 L HN 0.138 nan 8.230 nan 0.000 0.433 82 A N -1.217 121.855 122.820 0.419 0.000 1.883 82 A HA -0.245 4.075 4.320 0.000 0.000 0.217 82 A C 2.217 179.875 177.584 0.123 0.000 1.186 82 A CA 1.707 53.873 52.037 0.216 0.000 0.624 82 A CB -0.636 18.328 19.000 -0.060 0.000 0.822 82 A HN 0.600 nan 8.150 nan 0.000 0.444 83 Q N -0.783 119.075 119.800 0.096 0.000 2.061 83 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 83 Q C 2.325 178.361 176.000 0.061 0.000 0.984 83 Q CA 1.977 57.816 55.803 0.060 0.000 0.846 83 Q CB -0.308 28.457 28.738 0.044 0.000 0.902 83 Q HN 0.759 nan 8.270 nan 0.000 0.421 84 R N 0.252 120.795 120.500 0.071 0.000 2.081 84 R HA -0.083 4.257 4.340 0.000 0.000 0.235 84 R C 2.338 178.670 176.300 0.053 0.000 1.131 84 R CA 0.976 57.107 56.100 0.051 0.000 0.960 84 R CB -0.225 30.099 30.300 0.039 0.000 0.856 84 R HN 0.196 nan 8.270 nan 0.000 0.436 85 I N 0.150 120.772 120.570 0.086 0.000 2.163 85 I HA -0.290 3.881 4.170 0.000 0.000 0.243 85 I C 2.186 178.345 176.117 0.070 0.000 1.085 85 I CA 1.181 62.526 61.300 0.075 0.000 1.347 85 I CB -0.213 37.868 38.000 0.135 0.000 1.044 85 I HN 0.059 nan 8.210 nan 0.000 0.408 86 V N 0.745 120.706 119.914 0.078 0.000 2.255 86 V HA -0.317 3.803 4.120 0.000 0.000 0.247 86 V C 2.137 178.266 176.094 0.058 0.000 1.051 86 V CA 2.106 64.449 62.300 0.072 0.000 1.018 86 V CB -0.694 31.163 31.823 0.056 0.000 0.641 86 V HN 0.403 nan 8.190 nan 0.000 0.445 87 D N 0.156 120.584 120.400 0.045 0.000 2.104 87 D HA -0.163 4.477 4.640 0.000 0.000 0.194 87 D C 1.902 178.223 176.300 0.035 0.000 0.994 87 D CA 1.703 55.724 54.000 0.036 0.000 0.830 87 D CB -0.338 40.478 40.800 0.028 0.000 0.959 87 D HN 0.451 nan 8.370 nan 0.000 0.452 88 D N -0.335 120.084 120.400 0.031 0.000 2.213 88 D HA -0.040 4.600 4.640 0.000 0.000 0.205 88 D C 2.254 178.573 176.300 0.030 0.000 0.961 88 D CA 0.160 54.174 54.000 0.023 0.000 0.853 88 D CB -0.117 40.688 40.800 0.009 0.000 0.967 88 D HN 0.055 nan 8.370 nan 0.000 0.496 89 V N 0.671 120.610 119.914 0.041 0.000 2.427 89 V HA -0.197 3.923 4.120 0.000 0.000 0.248 89 V C 2.554 178.689 176.094 0.068 0.000 1.051 89 V CA 1.628 63.962 62.300 0.057 0.000 1.048 89 V CB -0.489 31.377 31.823 0.071 0.000 0.666 89 V HN 0.206 nan 8.190 nan 0.000 0.456 90 S N -0.063 115.678 115.700 0.069 0.000 2.365 90 S HA -0.207 4.263 4.470 0.000 0.000 0.225 90 S C 1.973 176.608 174.600 0.057 0.000 1.039 90 S CA 2.239 60.483 58.200 0.073 0.000 1.033 90 S CB -0.233 63.007 63.200 0.067 0.000 0.887 90 S HN 0.345 nan 8.310 nan 0.000 0.447 91 V N 1.867 121.808 119.914 0.044 0.000 2.323 91 V HA -0.042 4.078 4.120 0.000 0.000 0.244 91 V C 2.918 179.033 176.094 0.034 0.000 1.041 91 V CA 1.702 64.023 62.300 0.035 0.000 1.025 91 V CB -1.372 30.468 31.823 0.028 0.000 0.656 91 V HN 0.627 nan 8.190 nan 0.000 0.451 92 A N -0.157 122.685 122.820 0.037 0.000 1.933 92 A HA -0.002 4.318 4.320 0.000 0.000 0.218 92 A C 2.165 179.771 177.584 0.035 0.000 1.175 92 A CA 1.900 53.959 52.037 0.036 0.000 0.628 92 A CB -0.511 18.514 19.000 0.041 0.000 0.814 92 A HN 0.593 nan 8.150 nan 0.000 0.444 93 A N -1.240 121.606 122.820 0.044 0.000 2.308 93 A HA 0.356 4.676 4.320 0.000 0.000 0.217 93 A C 0.497 178.095 177.584 0.025 0.000 1.216 93 A CA 0.567 52.627 52.037 0.037 0.000 0.864 93 A CB -0.377 18.659 19.000 0.060 0.000 0.902 93 A HN 0.528 nan 8.150 nan 0.000 0.499 94 E N -0.348 119.869 120.200 0.029 0.000 2.252 94 E HA -0.206 4.144 4.350 0.000 0.000 0.218 94 E C -0.301 176.317 176.600 0.031 0.000 1.253 94 E CA 0.891 57.306 56.400 0.026 0.000 0.705 94 E CB -1.902 27.805 29.700 0.011 0.000 1.172 94 E HN 0.877 nan 8.360 nan 0.000 0.369 95 I N -3.292 117.312 120.570 0.058 0.000 2.828 95 I HA 0.485 4.655 4.170 0.000 0.000 0.302 95 I C -0.033 176.177 176.117 0.155 0.000 1.101 95 I CA -1.374 59.984 61.300 0.097 0.000 1.031 95 I CB 1.853 39.898 38.000 0.075 0.000 1.231 95 I HN -0.327 nan 8.210 nan 0.000 0.427 96 D N 3.219 123.766 120.400 0.244 0.000 2.443 96 D HA 0.118 4.758 4.640 0.000 0.000 0.239 96 D C 0.997 177.385 176.300 0.146 0.000 1.136 96 D CA 0.074 54.173 54.000 0.166 0.000 0.879 96 D CB 1.285 42.159 40.800 0.124 0.000 1.195 96 D HN 0.554 nan 8.370 nan 0.000 0.443 97 R N 1.460 122.005 120.500 0.076 0.000 2.139 97 R HA -0.203 4.137 4.340 0.000 0.000 0.243 97 R C 2.028 178.354 176.300 0.043 0.000 1.145 97 R CA 1.402 57.539 56.100 0.063 0.000 0.976 97 R CB -0.080 30.238 30.300 0.030 0.000 0.866 97 R HN 0.528 nan 8.270 nan 0.000 0.449 98 K N -0.223 120.160 120.400 -0.028 0.000 2.360 98 K HA -0.167 4.153 4.320 0.000 0.000 0.201 98 K C 0.936 177.509 176.600 -0.045 0.000 1.046 98 K CA 1.454 57.684 56.287 -0.096 0.000 0.945 98 K CB -0.115 32.278 32.500 -0.178 0.000 0.750 98 K HN 0.359 nan 8.250 nan 0.000 0.464 99 H N 0.416 119.568 119.070 0.137 0.000 2.547 99 H HA 0.231 4.787 4.556 -0.000 0.000 0.266 99 H C 0.211 175.716 175.328 0.295 0.000 0.988 99 H CA 0.328 56.493 56.048 0.196 0.000 1.147 99 H CB 0.106 29.943 29.762 0.126 0.000 1.365 99 H HN 0.174 nan 8.280 nan 0.000 0.589 100 I N 0.862 121.648 120.570 0.361 0.000 2.354 100 I HA 0.116 4.286 4.170 0.000 0.000 0.292 100 I C -0.805 175.556 176.117 0.407 0.000 0.989 100 I CA -0.601 60.919 61.300 0.366 0.000 1.188 100 I CB 1.179 39.314 38.000 0.225 0.000 1.342 100 I HN -0.101 nan 8.210 nan 0.000 0.457 101 W N 5.610 127.005 121.300 0.159 0.000 2.573 101 W HA 0.658 5.318 4.660 -0.000 0.000 0.326 101 W C -0.861 175.819 176.519 0.269 0.000 1.049 101 W CA -0.859 56.590 57.345 0.173 0.000 1.220 101 W CB 1.543 31.041 29.460 0.063 0.000 1.373 101 W HN -0.021 nan 8.180 nan 0.000 0.507 102 V N 4.532 124.697 119.914 0.417 0.000 2.524 102 V HA 0.365 4.485 4.120 0.000 0.000 0.297 102 V C -1.336 174.977 176.094 0.364 0.000 1.035 102 V CA -1.072 61.392 62.300 0.274 0.000 0.867 102 V CB 1.064 32.925 31.823 0.063 0.000 1.004 102 V HN 0.249 nan 8.190 nan 0.000 0.426 103 Y N 4.240 124.618 120.300 0.130 0.000 2.376 103 Y HA 0.736 5.286 4.550 0.000 0.000 0.340 103 Y C -0.518 175.471 175.900 0.149 0.000 0.965 103 Y CA -2.003 56.162 58.100 0.109 0.000 1.078 103 Y CB 1.950 40.628 38.460 0.362 0.000 1.193 103 Y HN 0.480 nan 8.280 nan 0.000 0.452 104 F N 1.206 121.290 119.950 0.224 0.000 2.458 104 F HA 0.688 5.215 4.527 -0.000 0.000 0.336 104 F C 0.692 176.527 175.800 0.057 0.000 1.114 104 F CA -1.752 56.257 58.000 0.015 0.000 0.987 104 F CB 1.705 40.668 39.000 -0.061 0.000 1.130 104 F HN 0.492 nan 8.300 nan 0.000 0.458 105 G N 2.000 110.929 108.800 0.214 0.000 2.379 105 G HA2 0.607 4.567 3.960 0.000 0.000 0.327 105 G HA3 0.607 4.567 3.960 0.000 0.000 0.327 105 G C -1.081 173.858 174.900 0.066 0.000 1.145 105 G CA -0.541 44.656 45.100 0.162 0.000 0.905 105 G HN 0.564 nan 8.290 nan 0.000 0.466 106 E N 0.890 121.145 120.200 0.091 0.000 2.212 106 E HA 0.560 4.910 4.350 0.000 0.000 0.268 106 E C -0.543 176.091 176.600 0.057 0.000 0.902 106 E CA -0.426 56.024 56.400 0.083 0.000 0.779 106 E CB 2.424 32.184 29.700 0.100 0.000 1.172 106 E HN 0.383 nan 8.360 nan 0.000 0.409 107 M N 2.303 121.930 119.600 0.045 0.000 2.572 107 M HA 0.394 4.874 4.480 0.000 0.000 0.299 107 M C -2.570 173.746 176.300 0.027 0.000 1.205 107 M CA -2.370 52.948 55.300 0.031 0.000 0.876 107 M CB 2.278 34.888 32.600 0.017 0.000 1.728 107 M HN 0.164 nan 8.290 nan 0.000 0.458 108 P HA -0.001 nan 4.420 nan 0.000 0.262 108 P C -0.116 177.190 177.300 0.011 0.000 1.182 108 P CA 0.287 63.397 63.100 0.015 0.000 0.761 108 P CB 0.513 32.220 31.700 0.012 0.000 0.795 109 A N 3.839 126.664 122.820 0.009 0.000 2.024 109 A HA -0.270 4.050 4.320 0.000 0.000 0.220 109 A C 1.882 179.463 177.584 -0.005 0.000 1.164 109 A CA 1.689 53.728 52.037 0.003 0.000 0.643 109 A CB -0.900 18.102 19.000 0.002 0.000 0.806 109 A HN 0.493 nan 8.150 nan 0.000 0.451 110 Q N -0.062 119.735 119.800 -0.005 0.000 2.167 110 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 110 Q C 1.819 177.813 176.000 -0.009 0.000 0.970 110 Q CA 1.625 57.423 55.803 -0.010 0.000 0.855 110 Q CB -0.250 28.483 28.738 -0.007 0.000 0.911 110 Q HN 0.975 nan 8.270 nan 0.000 0.438 111 Q N -0.668 119.130 119.800 -0.004 0.000 2.217 111 Q HA 0.227 4.567 4.340 0.000 0.000 0.226 111 Q C -0.464 175.534 176.000 -0.003 0.000 0.875 111 Q CA -0.077 55.725 55.803 -0.003 0.000 0.974 111 Q CB 0.167 28.906 28.738 0.002 0.000 1.079 111 Q HN 0.241 nan 8.270 nan 0.000 0.463 112 M N 1.759 121.355 119.600 -0.006 0.000 2.023 112 M HA 0.363 4.843 4.480 0.000 0.000 0.325 112 M C -1.362 174.934 176.300 -0.007 0.000 0.963 112 M CA -0.657 54.639 55.300 -0.006 0.000 0.928 112 M CB 2.204 34.802 32.600 -0.004 0.000 1.429 112 M HN -0.089 nan 8.290 nan 0.000 0.404 113 V N 3.135 123.048 119.914 -0.002 0.000 2.350 113 V HA 0.331 4.451 4.120 0.000 0.000 0.276 113 V C -0.339 175.772 176.094 0.029 0.000 1.028 113 V CA -0.492 61.808 62.300 -0.001 0.000 0.860 113 V CB 1.401 33.221 31.823 -0.005 0.000 0.990 113 V HN 0.693 nan 8.190 nan 0.000 0.453 114 E N 3.116 123.347 120.200 0.051 0.000 2.171 114 E HA 0.458 4.808 4.350 0.000 0.000 0.271 114 E C -0.281 176.465 176.600 0.243 0.000 0.916 114 E CA -0.873 55.623 56.400 0.159 0.000 0.774 114 E CB 0.982 30.836 29.700 0.257 0.000 1.128 114 E HN 0.608 nan 8.360 nan 0.000 0.403 115 Y N 2.698 123.048 120.300 0.084 0.000 3.396 115 Y HA -0.323 4.227 4.550 -0.000 0.000 0.214 115 Y C 0.642 176.563 175.900 0.034 0.000 1.203 115 Y CA 1.363 59.519 58.100 0.094 0.000 1.401 115 Y CB -1.154 37.443 38.460 0.229 0.000 1.409 115 Y HN 0.919 nan 8.280 nan 0.000 0.594 116 G N 1.468 110.264 108.800 -0.008 0.000 2.401 116 G HA2 -0.276 3.684 3.960 0.000 0.000 0.283 116 G HA3 -0.276 3.684 3.960 0.000 0.000 0.283 116 G C 0.314 175.181 174.900 -0.054 0.000 1.117 116 G CA 0.149 45.218 45.100 -0.051 0.000 1.051 116 G HN 0.709 nan 8.290 nan 0.000 0.510 117 R N -1.102 119.371 120.500 -0.046 0.000 2.465 117 R HA 0.831 5.171 4.340 0.000 0.000 0.198 117 R C 1.422 177.685 176.300 -0.062 0.000 1.188 117 R CA 0.389 56.440 56.100 -0.082 0.000 1.080 117 R CB 0.234 30.482 30.300 -0.087 0.000 1.862 117 R HN 0.675 nan 8.270 nan 0.000 0.517 118 F N 0.000 119.911 119.950 -0.065 0.000 2.286 118 F HA 0.000 4.527 4.527 0.000 0.000 0.279 118 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 118 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 118 F HN 0.000 nan 8.300 nan 0.000 0.574