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 2dd4_1_G DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.574 176.600 -0.043 0.000 0.988 7 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 7 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 8 P HA 0.082 nan 4.420 nan 0.000 0.260 8 P C -0.871 176.308 177.300 -0.202 0.000 1.172 8 P CA 0.243 63.233 63.100 -0.184 0.000 0.760 8 P CB 0.482 32.099 31.700 -0.138 0.000 0.773 9 V N 4.277 124.004 119.914 -0.312 0.000 2.448 9 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 9 V C -0.612 175.286 176.094 -0.326 0.000 1.025 9 V CA -0.572 61.619 62.300 -0.181 0.000 0.859 9 V CB 1.135 32.908 31.823 -0.084 0.000 0.988 9 V HN 0.554 nan 8.190 nan 0.000 0.431 10 W N 2.173 123.475 121.300 0.004 0.000 2.433 10 W HA 0.443 5.103 4.660 -0.000 0.000 0.315 10 W C 0.209 176.736 176.519 0.014 0.000 1.087 10 W CA -0.611 56.736 57.345 0.004 0.000 1.205 10 W CB 0.719 30.179 29.460 0.000 0.000 1.288 10 W HN 0.448 nan 8.180 nan 0.000 0.504 11 D N 2.997 123.519 120.400 0.203 0.000 2.352 11 D HA 0.102 4.742 4.640 -0.000 0.000 0.245 11 D C 0.755 177.166 176.300 0.185 0.000 1.224 11 D CA 0.070 54.163 54.000 0.155 0.000 0.879 11 D CB 0.674 41.548 40.800 0.124 0.000 1.057 11 D HN 0.436 nan 8.370 nan 0.000 0.491 12 R N 1.552 122.144 120.500 0.153 0.000 2.334 12 R HA 0.033 4.373 4.340 -0.000 0.000 0.220 12 R C 1.412 177.781 176.300 0.115 0.000 0.917 12 R CA 0.502 56.678 56.100 0.127 0.000 1.073 12 R CB 0.381 30.737 30.300 0.092 0.000 1.056 12 R HN 0.428 nan 8.270 nan 0.000 0.506 13 T N -3.790 110.837 114.554 0.123 0.000 2.985 13 T HA -0.009 4.341 4.350 -0.000 0.000 0.254 13 T C 1.631 176.391 174.700 0.100 0.000 1.021 13 T CA -0.139 62.016 62.100 0.090 0.000 0.957 13 T CB -0.041 68.861 68.868 0.056 0.000 1.047 13 T HN 0.185 nan 8.240 nan 0.000 0.511 14 H N 1.459 120.574 119.070 0.074 0.000 2.289 14 H HA -0.236 4.320 4.556 -0.000 0.000 0.296 14 H C 2.204 177.581 175.328 0.082 0.000 1.091 14 H CA 2.579 58.672 56.048 0.074 0.000 1.274 14 H CB -0.575 29.245 29.762 0.096 0.000 1.364 14 H HN 0.568 nan 8.280 nan 0.000 0.490 15 H N 0.350 119.493 119.070 0.120 0.000 2.319 15 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 15 H C 2.326 177.606 175.328 -0.081 0.000 1.092 15 H CA 2.346 58.417 56.048 0.038 0.000 1.302 15 H CB -0.519 29.307 29.762 0.106 0.000 1.373 15 H HN 0.452 nan 8.280 nan 0.000 0.497 16 A N 0.880 123.666 122.820 -0.057 0.000 1.883 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 16 A C 2.271 179.747 177.584 -0.179 0.000 1.186 16 A CA 1.945 53.904 52.037 -0.129 0.000 0.624 16 A CB -0.423 18.558 19.000 -0.031 0.000 0.822 16 A HN 0.528 nan 8.150 nan 0.000 0.444 17 K N -1.069 119.235 120.400 -0.160 0.000 2.097 17 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 17 K C 2.136 178.599 176.600 -0.229 0.000 1.049 17 K CA 1.670 57.858 56.287 -0.166 0.000 0.933 17 K CB -0.270 32.146 32.500 -0.141 0.000 0.717 17 K HN 0.686 nan 8.250 nan 0.000 0.442 18 M N -0.092 119.308 119.600 -0.334 0.000 2.236 18 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 18 M C 1.856 177.934 176.300 -0.369 0.000 1.070 18 M CA 1.534 56.616 55.300 -0.363 0.000 1.137 18 M CB 0.166 32.489 32.600 -0.460 0.000 1.378 18 M HN 0.096 nan 8.290 nan 0.000 0.426 19 A N -0.408 122.148 122.820 -0.440 0.000 2.169 19 A HA 0.197 4.517 4.320 -0.000 0.000 0.210 19 A C 0.883 178.303 177.584 -0.273 0.000 1.168 19 A CA 0.148 51.936 52.037 -0.416 0.000 0.813 19 A CB -0.517 18.129 19.000 -0.590 0.000 0.861 19 A HN 0.425 nan 8.150 nan 0.000 0.481 20 T N 0.757 115.175 114.554 -0.227 0.000 2.866 20 T HA 0.361 4.711 4.350 -0.000 0.000 0.293 20 T C 1.455 176.079 174.700 -0.126 0.000 1.005 20 T CA 1.368 63.378 62.100 -0.150 0.000 1.162 20 T CB 0.360 69.157 68.868 -0.118 0.000 0.968 20 T HN 1.364 nan 8.240 nan 0.000 0.530 21 G N 2.715 111.455 108.800 -0.101 0.000 2.189 21 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 21 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 21 G C 0.744 175.590 174.900 -0.090 0.000 0.975 21 G CA 0.619 45.669 45.100 -0.083 0.000 0.644 21 G HN 0.718 nan 8.290 nan 0.000 0.537 22 I N -0.385 120.113 120.570 -0.119 0.000 3.673 22 I HA 0.505 4.675 4.170 -0.000 0.000 0.281 22 I C 1.454 177.493 176.117 -0.129 0.000 1.182 22 I CA 0.724 61.949 61.300 -0.124 0.000 1.391 22 I CB 0.586 38.491 38.000 -0.159 0.000 1.383 22 I HN 1.034 nan 8.210 nan 0.000 0.456 23 G N 1.647 110.351 108.800 -0.160 0.000 2.612 23 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 23 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 23 G C -1.682 173.108 174.900 -0.183 0.000 1.274 23 G CA -0.652 44.362 45.100 -0.144 0.000 0.849 23 G HN 0.188 nan 8.290 nan 0.000 0.595 24 D N 0.221 120.544 120.400 -0.128 0.000 2.502 24 D HA 0.630 5.270 4.640 -0.000 0.000 0.249 24 D C -0.921 175.309 176.300 -0.118 0.000 1.092 24 D CA -1.677 52.270 54.000 -0.088 0.000 0.839 24 D CB 2.031 42.861 40.800 0.050 0.000 1.264 24 D HN 0.205 nan 8.370 nan 0.000 0.511 25 P HA 0.061 nan 4.420 nan 0.000 0.257 25 P C 0.605 177.876 177.300 -0.048 0.000 1.281 25 P CA 0.169 63.243 63.100 -0.043 0.000 0.826 25 P CB 0.750 32.277 31.700 -0.289 0.000 1.237 26 Q N 0.349 120.080 119.800 -0.114 0.000 2.152 26 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 26 Q C 2.291 178.193 176.000 -0.163 0.000 0.985 26 Q CA 2.153 57.896 55.803 -0.100 0.000 0.863 26 Q CB -1.491 27.191 28.738 -0.095 0.000 0.904 26 Q HN 0.536 nan 8.270 nan 0.000 0.422 27 C N -1.268 117.838 119.300 -0.323 0.000 2.443 27 C HA 0.012 4.471 4.460 -0.000 0.000 0.290 27 C C 1.466 176.135 174.990 -0.534 0.000 1.476 27 C CA -0.235 58.497 59.018 -0.476 0.000 1.772 27 C CB -1.418 25.921 27.740 -0.668 0.000 1.714 27 C HN 0.266 nan 8.230 nan 0.000 0.562 28 F N 0.641 120.548 119.950 -0.073 0.000 2.678 28 F HA 0.351 4.878 4.527 -0.000 0.000 0.305 28 F C 1.245 176.983 175.800 -0.103 0.000 1.090 28 F CA -0.685 57.273 58.000 -0.069 0.000 1.272 28 F CB -0.343 38.617 39.000 -0.067 0.000 1.060 28 F HN 0.060 nan 8.300 nan 0.000 0.576 29 K N 0.659 121.071 120.400 0.020 0.000 2.511 29 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 29 K C 1.418 178.006 176.600 -0.020 0.000 1.008 29 K CA 1.241 57.512 56.287 -0.028 0.000 1.050 29 K CB 0.033 32.525 32.500 -0.013 0.000 0.889 29 K HN 0.440 nan 8.250 nan 0.000 0.484 30 G N 3.772 112.543 108.800 -0.048 0.000 2.212 30 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.266 30 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.266 30 G C 0.724 175.629 174.900 0.008 0.000 0.978 30 G CA 0.647 45.754 45.100 0.012 0.000 0.632 30 G HN 0.661 nan 8.290 nan 0.000 0.537 31 M N 0.306 119.899 119.600 -0.012 0.000 2.562 31 M HA 0.302 4.782 4.480 -0.000 0.000 0.257 31 M C 2.580 178.876 176.300 -0.008 0.000 1.099 31 M CA 1.300 56.612 55.300 0.020 0.000 1.099 31 M CB 0.119 32.767 32.600 0.081 0.000 1.427 31 M HN 0.457 nan 8.290 nan 0.000 0.489 32 A N 0.387 123.149 122.820 -0.095 0.000 2.178 32 A HA 0.470 4.790 4.320 -0.000 0.000 0.211 32 A C 1.369 179.015 177.584 0.103 0.000 1.157 32 A CA 0.770 52.760 52.037 -0.078 0.000 0.780 32 A CB -0.450 18.308 19.000 -0.403 0.000 0.828 32 A HN 0.534 nan 8.150 nan 0.000 0.476 33 G N -0.158 108.728 108.800 0.143 0.000 2.593 33 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 33 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 33 G C -0.012 175.103 174.900 0.358 0.000 1.312 33 G CA 0.039 45.259 45.100 0.200 0.000 0.896 33 G HN 0.738 nan 8.290 nan 0.000 0.574 34 K N 0.640 121.181 120.400 0.234 0.000 2.350 34 K HA 0.485 4.805 4.320 -0.000 0.000 0.279 34 K C 1.140 177.833 176.600 0.156 0.000 1.027 34 K CA 0.366 56.758 56.287 0.174 0.000 0.969 34 K CB 0.253 32.791 32.500 0.064 0.000 0.954 34 K HN 1.082 nan 8.250 nan 0.000 0.474 35 S N 2.957 118.602 115.700 -0.092 0.000 2.564 35 S HA 0.065 4.535 4.470 -0.000 0.000 0.278 35 S C 0.850 175.380 174.600 -0.116 0.000 1.333 35 S CA -0.494 57.559 58.200 -0.245 0.000 1.048 35 S CB 1.599 64.320 63.200 -0.799 0.000 0.900 35 S HN 0.829 nan 8.310 nan 0.000 0.505 36 K N 0.853 121.196 120.400 -0.095 0.000 2.296 36 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 36 K C -0.770 175.358 176.600 -0.787 0.000 1.048 36 K CA 0.644 56.655 56.287 -0.460 0.000 0.966 36 K CB 0.028 32.157 32.500 -0.618 0.000 0.754 36 K HN 0.667 nan 8.250 nan 0.000 0.466 37 F N -0.686 119.250 119.950 -0.022 0.000 2.620 37 F HA 0.392 4.919 4.527 -0.000 0.000 0.320 37 F C -0.457 175.321 175.800 -0.036 0.000 1.069 37 F CA -1.103 56.816 58.000 -0.135 0.000 0.953 37 F CB 1.720 40.450 39.000 -0.449 0.000 1.322 37 F HN -0.194 nan 8.300 nan 0.000 0.479 38 N N -1.280 117.501 118.700 0.134 0.000 2.571 38 N HA 0.586 5.326 4.740 -0.000 0.000 0.273 38 N C -1.672 173.864 175.510 0.043 0.000 1.340 38 N CA -0.849 52.238 53.050 0.061 0.000 0.789 38 N CB 1.914 40.398 38.487 -0.004 0.000 1.514 38 N HN 0.220 nan 8.380 nan 0.000 0.499 39 V N 1.048 120.977 119.914 0.024 0.000 2.644 39 V HA 0.220 4.340 4.120 -0.000 0.000 0.305 39 V C 1.462 177.548 176.094 -0.014 0.000 1.053 39 V CA 1.893 64.197 62.300 0.007 0.000 1.186 39 V CB 0.041 31.865 31.823 0.002 0.000 0.895 39 V HN 1.044 nan 8.190 nan 0.000 0.490 40 G N 3.718 112.498 108.800 -0.033 0.000 2.254 40 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 40 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 40 G C -0.050 174.816 174.900 -0.057 0.000 1.003 40 G CA 0.004 45.079 45.100 -0.041 0.000 0.622 40 G HN 0.679 nan 8.290 nan 0.000 0.507 41 D N 1.350 121.714 120.400 -0.059 0.000 2.414 41 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 41 D C 0.830 177.042 176.300 -0.146 0.000 1.129 41 D CA 0.205 54.160 54.000 -0.075 0.000 0.885 41 D CB 0.475 41.252 40.800 -0.037 0.000 1.198 41 D HN 0.167 nan 8.370 nan 0.000 0.437 42 R N 1.260 121.681 120.500 -0.133 0.000 2.265 42 R HA 0.424 4.764 4.340 -0.000 0.000 0.319 42 R C -0.496 175.676 176.300 -0.214 0.000 1.006 42 R CA -0.675 55.329 56.100 -0.160 0.000 0.880 42 R CB 0.989 31.227 30.300 -0.103 0.000 1.077 42 R HN 0.297 nan 8.270 nan 0.000 0.454 43 V N 0.133 119.878 119.914 -0.281 0.000 2.962 43 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 43 V C -0.245 175.728 176.094 -0.201 0.000 1.099 43 V CA -1.297 60.800 62.300 -0.338 0.000 0.971 43 V CB 2.538 33.992 31.823 -0.616 0.000 1.028 43 V HN 0.715 nan 8.190 nan 0.000 0.430 44 R N 2.560 122.970 120.500 -0.151 0.000 2.514 44 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 44 R C -0.928 175.343 176.300 -0.048 0.000 0.962 44 R CA -0.876 55.189 56.100 -0.060 0.000 0.882 44 R CB 1.619 31.892 30.300 -0.045 0.000 1.143 44 R HN 0.879 nan 8.270 nan 0.000 0.452 45 I N 5.031 125.604 120.570 0.003 0.000 2.379 45 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 45 I C 0.216 176.346 176.117 0.022 0.000 1.063 45 I CA -0.154 61.155 61.300 0.016 0.000 1.351 45 I CB 0.926 38.923 38.000 -0.006 0.000 1.410 45 I HN 0.455 nan 8.210 nan 0.000 0.505 46 K N 4.468 124.904 120.400 0.060 0.000 2.401 46 K HA 0.023 4.343 4.320 -0.000 0.000 0.278 46 K C -0.054 176.602 176.600 0.092 0.000 1.018 46 K CA -0.269 56.047 56.287 0.048 0.000 0.981 46 K CB 0.521 33.032 32.500 0.017 0.000 0.933 46 K HN 0.403 nan 8.250 nan 0.000 0.477 47 D N 4.406 124.829 120.400 0.039 0.000 2.619 47 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 47 D C -0.380 175.944 176.300 0.040 0.000 1.133 47 D CA -0.203 53.821 54.000 0.040 0.000 1.017 47 D CB -0.281 40.520 40.800 0.001 0.000 1.077 47 D HN 0.308 nan 8.370 nan 0.000 0.503 48 L N 1.934 123.204 121.223 0.078 0.000 2.452 48 L HA 0.299 4.639 4.340 -0.000 0.000 0.267 48 L C -1.516 175.372 176.870 0.031 0.000 1.188 48 L CA -1.782 53.060 54.840 0.002 0.000 0.821 48 L CB -0.099 41.871 42.059 -0.148 0.000 1.102 48 L HN 0.154 nan 8.230 nan 0.000 0.470 49 P HA -0.034 nan 4.420 nan 0.000 0.265 49 P C -0.621 176.683 177.300 0.006 0.000 1.187 49 P CA 0.102 63.188 63.100 -0.023 0.000 0.766 49 P CB 0.369 32.036 31.700 -0.055 0.000 0.820 50 D N 1.907 122.305 120.400 -0.003 0.000 2.501 50 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 50 D C 0.164 176.463 176.300 -0.001 0.000 1.202 50 D CA -0.374 53.640 54.000 0.024 0.000 0.829 50 D CB -0.600 40.212 40.800 0.020 0.000 1.023 50 D HN 0.073 nan 8.370 nan 0.000 0.499 51 L N 0.919 122.078 121.223 -0.108 0.000 2.578 51 L HA 0.065 4.405 4.340 -0.000 0.000 0.279 51 L C 0.364 177.143 176.870 -0.152 0.000 1.227 51 L CA 0.797 55.455 54.840 -0.302 0.000 0.900 51 L CB -0.569 41.129 42.059 -0.601 0.000 1.144 51 L HN 0.083 nan 8.230 nan 0.000 0.496 52 F N 2.099 122.134 119.950 0.141 0.000 2.568 52 F HA -0.334 4.193 4.527 -0.000 0.000 0.650 52 F C 0.020 176.058 175.800 0.396 0.000 0.492 52 F CA 1.843 59.981 58.000 0.231 0.000 0.801 52 F CB -1.925 37.199 39.000 0.207 0.000 1.661 52 F HN 0.620 nan 8.300 nan 0.000 0.261 53 Y N -0.946 119.569 120.300 0.359 0.000 2.573 53 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 53 Y C -0.359 175.671 175.900 0.217 0.000 1.170 53 Y CA -0.531 57.744 58.100 0.291 0.000 1.078 53 Y CB 1.798 40.501 38.460 0.406 0.000 1.341 53 Y HN 0.181 nan 8.280 nan 0.000 0.459 54 T N 3.922 118.179 114.554 -0.494 0.000 2.907 54 T HA 0.449 4.799 4.350 -0.000 0.000 0.344 54 T C -1.041 173.328 174.700 -0.552 0.000 1.675 54 T CA -0.648 61.236 62.100 -0.360 0.000 1.076 54 T CB 1.124 69.930 68.868 -0.102 0.000 1.483 54 T HN 0.767 nan 8.240 nan 0.000 0.487 55 R N 1.286 121.569 120.500 -0.362 0.000 2.600 55 R HA 0.239 4.579 4.340 -0.000 0.000 0.392 55 R C -0.383 175.758 176.300 -0.265 0.000 1.032 55 R CA -0.236 55.703 56.100 -0.268 0.000 1.139 55 R CB 0.958 31.185 30.300 -0.122 0.000 1.400 55 R HN 0.480 nan 8.270 nan 0.000 0.566 56 T N 2.227 116.534 114.554 -0.412 0.000 2.929 56 T HA 0.278 4.628 4.350 -0.000 0.000 0.331 56 T C 0.006 174.439 174.700 -0.445 0.000 1.120 56 T CA -0.588 61.174 62.100 -0.563 0.000 0.973 56 T CB 0.519 68.677 68.868 -1.182 0.000 1.036 56 T HN -0.074 nan 8.240 nan 0.000 0.502 57 M N 1.971 121.316 119.600 -0.425 0.000 2.240 57 M HA 0.019 4.499 4.480 -0.000 0.000 0.346 57 M C 1.972 178.020 176.300 -0.418 0.000 1.236 57 M CA 0.594 55.638 55.300 -0.427 0.000 0.986 57 M CB -0.278 31.917 32.600 -0.676 0.000 1.786 57 M HN 0.404 nan 8.290 nan 0.000 0.457 58 T N 1.730 116.160 114.554 -0.206 0.000 2.759 58 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 58 T C 1.339 175.968 174.700 -0.118 0.000 1.042 58 T CA 2.051 64.079 62.100 -0.120 0.000 1.140 58 T CB -0.585 68.276 68.868 -0.013 0.000 0.864 58 T HN 0.765 nan 8.240 nan 0.000 0.455 59 Y N 2.172 122.419 120.300 -0.089 0.000 2.574 59 Y HA 0.000 4.550 4.550 -0.000 0.000 0.294 59 Y C 2.232 177.912 175.900 -0.368 0.000 1.142 59 Y CA 0.969 58.976 58.100 -0.156 0.000 1.314 59 Y CB -1.371 37.103 38.460 0.024 0.000 0.991 59 Y HN 0.244 nan 8.280 nan 0.000 0.555 60 T N -2.807 111.395 114.554 -0.587 0.000 3.037 60 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 60 T C 0.741 175.197 174.700 -0.407 0.000 1.079 60 T CA -0.498 61.210 62.100 -0.653 0.000 1.067 60 T CB -0.125 68.287 68.868 -0.760 0.000 0.948 60 T HN 0.013 nan 8.240 nan 0.000 0.496 61 R N 1.804 122.139 120.500 -0.276 0.000 2.502 61 R HA 0.367 4.707 4.340 -0.000 0.000 0.292 61 R C 1.678 177.902 176.300 -0.128 0.000 0.998 61 R CA 0.666 56.671 56.100 -0.158 0.000 1.056 61 R CB -0.984 29.254 30.300 -0.104 0.000 0.939 61 R HN 0.599 nan 8.270 nan 0.000 0.411 62 G N 0.486 109.236 108.800 -0.084 0.000 2.184 62 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 62 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 62 G C 0.295 175.154 174.900 -0.069 0.000 0.975 62 G CA 0.362 45.424 45.100 -0.064 0.000 0.642 62 G HN 0.917 nan 8.290 nan 0.000 0.536 63 A N -0.317 122.442 122.820 -0.102 0.000 2.293 63 A HA 0.802 5.122 4.320 -0.000 0.000 0.302 63 A C 0.408 178.050 177.584 0.097 0.000 1.119 63 A CA 0.763 52.757 52.037 -0.072 0.000 0.823 63 A CB 0.859 19.694 19.000 -0.274 0.000 1.097 63 A HN 0.697 nan 8.150 nan 0.000 0.491 64 T N 0.727 115.359 114.554 0.130 0.000 2.797 64 T HA 0.669 5.019 4.350 -0.000 0.000 0.279 64 T C 0.362 175.124 174.700 0.102 0.000 0.991 64 T CA 0.208 62.365 62.100 0.096 0.000 0.979 64 T CB 1.622 70.491 68.868 0.002 0.000 0.943 64 T HN 1.126 nan 8.240 nan 0.000 0.444 65 G N 1.060 109.764 108.800 -0.159 0.000 2.949 65 G HA2 0.669 4.629 3.960 -0.000 0.000 0.285 65 G HA3 0.669 4.629 3.960 -0.000 0.000 0.285 65 G C -1.192 173.470 174.900 -0.396 0.000 1.395 65 G CA -0.665 44.121 45.100 -0.522 0.000 0.901 65 G HN 0.594 nan 8.290 nan 0.000 0.519 66 T N 0.995 115.312 114.554 -0.394 0.000 2.792 66 T HA 0.436 4.786 4.350 -0.000 0.000 0.280 66 T C 0.210 174.759 174.700 -0.251 0.000 0.990 66 T CA -0.123 61.821 62.100 -0.260 0.000 0.960 66 T CB 1.152 69.918 68.868 -0.170 0.000 0.939 66 T HN 0.346 nan 8.240 nan 0.000 0.439 67 I N 3.737 124.180 120.570 -0.211 0.000 2.517 67 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 67 I C 1.450 177.526 176.117 -0.068 0.000 1.106 67 I CA 0.019 61.237 61.300 -0.137 0.000 1.402 67 I CB 0.900 38.825 38.000 -0.124 0.000 1.399 67 I HN 0.534 nan 8.210 nan 0.000 0.535 68 V N 3.125 123.016 119.914 -0.038 0.000 3.605 68 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 68 V C 0.500 176.603 176.094 0.015 0.000 1.386 68 V CA -0.033 62.256 62.300 -0.017 0.000 1.053 68 V CB -0.055 31.753 31.823 -0.024 0.000 0.857 68 V HN 0.881 nan 8.190 nan 0.000 0.436 69 R N -0.059 120.467 120.500 0.043 0.000 2.644 69 R HA 0.473 4.812 4.340 -0.000 0.000 0.257 69 R C -2.367 173.975 176.300 0.070 0.000 1.082 69 R CA -0.755 55.376 56.100 0.051 0.000 0.927 69 R CB 1.666 31.994 30.300 0.047 0.000 1.258 69 R HN 0.220 nan 8.270 nan 0.000 0.459 70 L N 5.405 126.645 121.223 0.028 0.000 2.270 70 L HA 0.197 4.537 4.340 -0.000 0.000 0.286 70 L C 1.434 178.343 176.870 0.065 0.000 1.059 70 L CA 0.032 54.846 54.840 -0.044 0.000 0.839 70 L CB 1.489 43.403 42.059 -0.241 0.000 1.221 70 L HN 0.665 nan 8.230 nan 0.000 0.431 71 V N 2.436 122.344 119.914 -0.011 0.000 2.379 71 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 71 V C 0.236 176.384 176.094 0.090 0.000 1.044 71 V CA 1.081 63.367 62.300 -0.024 0.000 1.036 71 V CB -1.020 30.683 31.823 -0.199 0.000 0.664 71 V HN 0.706 nan 8.190 nan 0.000 0.453 72 Y N -2.323 118.091 120.300 0.189 0.000 2.972 72 Y HA 0.711 5.261 4.550 -0.000 0.000 0.387 72 Y C -1.059 174.729 175.900 -0.185 0.000 1.212 72 Y CA -2.071 56.036 58.100 0.012 0.000 1.147 72 Y CB 0.242 38.665 38.460 -0.061 0.000 1.561 72 Y HN 0.098 nan 8.280 nan 0.000 0.454 73 E N 0.858 120.997 120.200 -0.101 0.000 2.195 73 E HA 0.705 5.055 4.350 -0.000 0.000 0.271 73 E C -1.190 175.410 176.600 -0.001 0.000 0.923 73 E CA -0.985 55.239 56.400 -0.292 0.000 0.790 73 E CB 2.143 31.468 29.700 -0.626 0.000 1.155 73 E HN 0.725 nan 8.360 nan 0.000 0.402 74 S N 2.279 117.959 115.700 -0.033 0.000 2.597 74 S HA 0.379 4.849 4.470 -0.000 0.000 0.274 74 S C -2.964 171.540 174.600 -0.159 0.000 1.132 74 S CA -1.264 56.757 58.200 -0.299 0.000 0.835 74 S CB 1.208 64.169 63.200 -0.399 0.000 1.092 74 S HN 0.124 nan 8.310 nan 0.000 0.457 75 P HA 0.364 nan 4.420 nan 0.000 0.272 75 P C -0.911 176.482 177.300 0.155 0.000 1.223 75 P CA -0.101 62.913 63.100 -0.144 0.000 0.784 75 P CB 0.395 31.943 31.700 -0.253 0.000 0.923 76 A N 2.568 125.520 122.820 0.220 0.000 2.445 76 A HA 0.368 4.688 4.320 -0.000 0.000 0.242 76 A C 1.639 179.403 177.584 0.300 0.000 1.075 76 A CA 0.448 52.671 52.037 0.310 0.000 0.777 76 A CB -0.439 18.663 19.000 0.171 0.000 1.013 76 A HN 0.598 nan 8.150 nan 0.000 0.493 77 A N 1.357 124.396 122.820 0.366 0.000 1.972 77 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 77 A C 1.670 179.515 177.584 0.434 0.000 1.169 77 A CA 2.051 54.300 52.037 0.354 0.000 0.635 77 A CB -0.552 18.658 19.000 0.351 0.000 0.810 77 A HN 0.884 nan 8.150 nan 0.000 0.446 78 E N 0.315 120.749 120.200 0.391 0.000 2.209 78 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 78 E C 1.227 178.084 176.600 0.429 0.000 0.993 78 E CA 1.500 58.177 56.400 0.461 0.000 0.819 78 E CB -0.067 29.815 29.700 0.303 0.000 0.745 78 E HN 0.625 nan 8.360 nan 0.000 0.477 79 D N -0.675 119.903 120.400 0.296 0.000 2.338 79 D HA -0.047 4.593 4.640 -0.000 0.000 0.224 79 D C 1.695 178.123 176.300 0.213 0.000 0.967 79 D CA 0.360 54.502 54.000 0.237 0.000 0.896 79 D CB -0.119 40.766 40.800 0.143 0.000 1.028 79 D HN 0.168 nan 8.370 nan 0.000 0.493 80 E N 1.074 121.371 120.200 0.162 0.000 2.118 80 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 80 E C 1.783 178.408 176.600 0.042 0.000 0.992 80 E CA 0.954 57.408 56.400 0.089 0.000 0.804 80 E CB 0.069 29.806 29.700 0.062 0.000 0.741 80 E HN 0.111 nan 8.360 nan 0.000 0.458 81 A N -0.506 122.332 122.820 0.029 0.000 2.216 81 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 81 A C 0.997 178.283 177.584 -0.496 0.000 1.160 81 A CA 0.660 52.531 52.037 -0.277 0.000 0.725 81 A CB -0.227 18.446 19.000 -0.545 0.000 0.784 81 A HN 0.311 nan 8.150 nan 0.000 0.472 82 F N -1.301 118.635 119.950 -0.023 0.000 2.764 82 F HA 0.396 4.923 4.527 -0.000 0.000 0.310 82 F C 1.529 177.353 175.800 0.040 0.000 1.124 82 F CA 0.230 58.228 58.000 -0.003 0.000 1.252 82 F CB 0.506 39.520 39.000 0.024 0.000 1.010 82 F HN 0.265 nan 8.300 nan 0.000 0.518 83 G N 0.989 109.868 108.800 0.132 0.000 2.153 83 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 83 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 83 G C -0.202 174.770 174.900 0.121 0.000 0.994 83 G CA -0.077 45.102 45.100 0.131 0.000 0.698 83 G HN 0.487 nan 8.290 nan 0.000 0.521 84 N N 0.387 119.164 118.700 0.128 0.000 2.546 84 N HA 0.487 5.227 4.740 -0.000 0.000 0.238 84 N C 0.365 175.919 175.510 0.074 0.000 0.984 84 N CA -0.450 52.657 53.050 0.095 0.000 0.935 84 N CB 1.021 39.572 38.487 0.107 0.000 1.122 84 N HN 0.372 nan 8.380 nan 0.000 0.510 85 E N 1.133 121.367 120.200 0.058 0.000 2.603 85 E HA -0.061 4.288 4.350 -0.000 0.000 0.211 85 E C 0.883 177.523 176.600 0.066 0.000 0.995 85 E CA -0.027 56.408 56.400 0.059 0.000 0.990 85 E CB 0.393 30.173 29.700 0.134 0.000 1.036 85 E HN 0.584 nan 8.360 nan 0.000 0.475 86 E N 0.751 120.983 120.200 0.053 0.000 2.204 86 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 86 E C 0.181 176.810 176.600 0.049 0.000 0.989 86 E CA 0.787 57.220 56.400 0.055 0.000 0.824 86 E CB -0.094 29.629 29.700 0.039 0.000 0.756 86 E HN 0.059 nan 8.360 nan 0.000 0.477 87 N N 0.853 119.574 118.700 0.034 0.000 2.400 87 N HA 0.338 5.078 4.740 -0.000 0.000 0.288 87 N C -1.028 174.483 175.510 0.003 0.000 1.024 87 N CA -0.506 52.560 53.050 0.027 0.000 0.894 87 N CB 2.515 41.020 38.487 0.030 0.000 1.173 87 N HN -0.118 nan 8.380 nan 0.000 0.487 88 V N 1.405 121.321 119.914 0.002 0.000 2.680 88 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 88 V C 0.010 176.104 176.094 -0.001 0.000 1.052 88 V CA -0.720 61.560 62.300 -0.033 0.000 0.908 88 V CB 2.072 33.867 31.823 -0.047 0.000 1.001 88 V HN 0.767 nan 8.190 nan 0.000 0.431 89 E N 2.105 122.328 120.200 0.038 0.000 2.446 89 E HA 0.447 4.797 4.350 -0.000 0.000 0.276 89 E C -1.663 174.987 176.600 0.083 0.000 0.969 89 E CA -1.085 55.355 56.400 0.067 0.000 0.800 89 E CB 1.499 31.263 29.700 0.107 0.000 1.341 89 E HN 0.454 nan 8.360 nan 0.000 0.460 90 W N 0.627 121.985 121.300 0.097 0.000 2.218 90 W HA 0.344 5.004 4.660 -0.000 0.000 0.326 90 W C -0.547 175.900 176.519 -0.121 0.000 1.276 90 W CA -0.115 57.202 57.345 -0.047 0.000 1.210 90 W CB 0.559 29.864 29.460 -0.258 0.000 1.143 90 W HN 0.318 nan 8.180 nan 0.000 0.563 91 F N 2.414 122.249 119.950 -0.192 0.000 2.469 91 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 91 F C -0.589 174.974 175.800 -0.396 0.000 1.103 91 F CA -1.348 56.502 58.000 -0.251 0.000 0.979 91 F CB 0.856 39.557 39.000 -0.498 0.000 1.137 91 F HN 0.114 nan 8.300 nan 0.000 0.463 92 Y N 0.386 120.738 120.300 0.085 0.000 2.446 92 Y HA 0.423 4.973 4.550 -0.000 0.000 0.345 92 Y C 0.043 175.943 175.900 -0.000 0.000 0.984 92 Y CA -1.024 57.095 58.100 0.032 0.000 1.058 92 Y CB 2.159 40.616 38.460 -0.006 0.000 1.220 92 Y HN 0.408 nan 8.280 nan 0.000 0.455 93 S N 3.803 119.586 115.700 0.138 0.000 2.438 93 S HA 0.629 5.099 4.470 -0.000 0.000 0.293 93 S C -0.751 173.857 174.600 0.012 0.000 1.141 93 S CA -0.381 57.864 58.200 0.075 0.000 1.080 93 S CB -0.349 62.888 63.200 0.062 0.000 0.978 93 S HN 0.517 nan 8.310 nan 0.000 0.479 94 I N 4.554 125.092 120.570 -0.052 0.000 2.530 94 I HA 0.454 4.624 4.170 -0.000 0.000 0.297 94 I C -0.714 175.201 176.117 -0.336 0.000 1.011 94 I CA -1.025 60.121 61.300 -0.257 0.000 1.107 94 I CB 2.168 39.920 38.000 -0.414 0.000 1.285 94 I HN 0.245 nan 8.210 nan 0.000 0.436 95 V N 6.035 125.707 119.914 -0.403 0.000 2.398 95 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 95 V C -0.573 175.253 176.094 -0.448 0.000 1.026 95 V CA -0.427 61.705 62.300 -0.280 0.000 0.868 95 V CB 1.195 32.938 31.823 -0.132 0.000 0.982 95 V HN 0.364 nan 8.190 nan 0.000 0.443 96 F N 2.388 122.312 119.950 -0.043 0.000 2.492 96 F HA 0.756 5.283 4.527 -0.000 0.000 0.327 96 F C 0.627 176.377 175.800 -0.084 0.000 1.079 96 F CA -0.747 57.208 58.000 -0.076 0.000 0.967 96 F CB 1.593 40.537 39.000 -0.094 0.000 1.169 96 F HN 0.519 nan 8.300 nan 0.000 0.472 97 A N 2.372 125.244 122.820 0.087 0.000 2.366 97 A HA 0.250 4.570 4.320 -0.000 0.000 0.272 97 A C 1.079 178.619 177.584 -0.074 0.000 1.135 97 A CA -0.502 51.538 52.037 0.004 0.000 0.804 97 A CB 0.584 19.585 19.000 0.002 0.000 1.064 97 A HN 0.838 nan 8.150 nan 0.000 0.499 98 Q N 1.961 121.651 119.800 -0.184 0.000 2.152 98 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 98 Q C 1.876 177.669 176.000 -0.345 0.000 0.985 98 Q CA 2.292 57.850 55.803 -0.410 0.000 0.863 98 Q CB -0.258 27.868 28.738 -1.021 0.000 0.904 98 Q HN 1.008 nan 8.270 nan 0.000 0.422 99 K N 0.124 120.429 120.400 -0.158 0.000 2.280 99 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 99 K C 0.869 177.446 176.600 -0.039 0.000 1.047 99 K CA 1.556 57.858 56.287 0.024 0.000 0.942 99 K CB 0.033 32.589 32.500 0.093 0.000 0.739 99 K HN -0.019 nan 8.250 nan 0.000 0.457 100 D N 0.631 120.969 120.400 -0.104 0.000 2.347 100 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 100 D C 1.718 177.863 176.300 -0.258 0.000 0.985 100 D CA 0.579 54.510 54.000 -0.116 0.000 0.879 100 D CB 0.285 41.056 40.800 -0.047 0.000 0.919 100 D HN 0.287 nan 8.370 nan 0.000 0.526 101 L N -1.658 119.276 121.223 -0.482 0.000 2.349 101 L HA 0.166 4.506 4.340 -0.000 0.000 0.200 101 L C 0.156 176.501 176.870 -0.874 0.000 1.064 101 L CA 0.187 54.472 54.840 -0.925 0.000 0.821 101 L CB 0.154 41.280 42.059 -1.554 0.000 1.027 101 L HN -0.064 nan 8.230 nan 0.000 0.476 102 W N 0.102 121.387 121.300 -0.026 0.000 2.318 102 W HA 0.376 5.036 4.660 -0.000 0.000 0.315 102 W C -1.932 174.635 176.519 0.081 0.000 1.033 102 W CA -1.779 55.587 57.345 0.035 0.000 1.275 102 W CB 0.190 29.701 29.460 0.086 0.000 1.250 102 W HN -0.249 nan 8.180 nan 0.000 0.421 103 P HA -0.284 nan 4.420 nan 0.000 0.217 103 P C 1.525 178.932 177.300 0.177 0.000 1.148 103 P CA 1.766 64.959 63.100 0.155 0.000 0.828 103 P CB 0.311 32.078 31.700 0.112 0.000 0.783 104 E N -1.381 118.949 120.200 0.216 0.000 2.489 104 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 104 E C 0.077 176.791 176.600 0.190 0.000 1.057 104 E CA -0.250 56.247 56.400 0.162 0.000 0.866 104 E CB -0.953 28.812 29.700 0.109 0.000 0.916 104 E HN 0.244 nan 8.360 nan 0.000 0.500 105 Y N 2.502 122.904 120.300 0.170 0.000 2.810 105 Y HA -0.054 4.496 4.550 -0.000 0.000 0.332 105 Y C 0.732 176.719 175.900 0.145 0.000 1.243 105 Y CA 0.425 58.636 58.100 0.184 0.000 1.537 105 Y CB 0.602 39.204 38.460 0.237 0.000 1.265 105 Y HN -0.071 nan 8.280 nan 0.000 0.572 106 S N 3.414 119.064 115.700 -0.084 0.000 2.548 106 S HA 0.036 4.506 4.470 -0.000 0.000 0.277 106 S C 0.820 175.432 174.600 0.020 0.000 1.315 106 S CA -0.796 57.382 58.200 -0.036 0.000 1.050 106 S CB 0.448 63.579 63.200 -0.114 0.000 0.918 106 S HN 0.741 nan 8.310 nan 0.000 0.497 107 D N 3.383 123.778 120.400 -0.008 0.000 2.310 107 D HA -0.051 4.588 4.640 -0.000 0.000 0.212 107 D C 1.605 177.852 176.300 -0.090 0.000 0.965 107 D CA 0.999 55.001 54.000 0.004 0.000 0.879 107 D CB -0.262 40.534 40.800 -0.007 0.000 0.921 107 D HN 0.611 nan 8.370 nan 0.000 0.510 108 T N 0.213 114.599 114.554 -0.280 0.000 2.833 108 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 108 T C 0.677 175.053 174.700 -0.539 0.000 1.054 108 T CA 0.689 62.481 62.100 -0.513 0.000 1.135 108 T CB -0.107 68.234 68.868 -0.879 0.000 0.869 108 T HN 0.095 nan 8.240 nan 0.000 0.466 109 F N 0.616 120.590 119.950 0.039 0.000 2.701 109 F HA 0.611 5.138 4.527 -0.000 0.000 0.315 109 F C 1.274 177.201 175.800 0.210 0.000 1.277 109 F CA -1.581 56.484 58.000 0.109 0.000 1.180 109 F CB -0.532 38.519 39.000 0.086 0.000 1.273 109 F HN 0.009 nan 8.300 nan 0.000 0.532 110 A N 0.089 123.040 122.820 0.219 0.000 2.125 110 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 110 A C 1.897 179.580 177.584 0.164 0.000 1.156 110 A CA 1.397 53.543 52.037 0.181 0.000 0.671 110 A CB -0.313 18.742 19.000 0.093 0.000 0.794 110 A HN 0.425 nan 8.150 nan 0.000 0.459 111 N N 0.539 119.344 118.700 0.176 0.000 2.280 111 N HA 0.029 4.769 4.740 -0.000 0.000 0.192 111 N C -0.807 174.779 175.510 0.127 0.000 1.109 111 N CA 0.042 53.167 53.050 0.126 0.000 0.855 111 N CB 0.076 38.624 38.487 0.103 0.000 0.974 111 N HN 0.343 nan 8.380 nan 0.000 0.482 112 D N 1.329 121.841 120.400 0.188 0.000 2.443 112 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 112 D C 0.991 177.311 176.300 0.032 0.000 1.136 112 D CA 0.692 54.775 54.000 0.138 0.000 0.879 112 D CB 0.980 41.935 40.800 0.259 0.000 1.195 112 D HN 0.203 nan 8.370 nan 0.000 0.443 113 T N -1.317 113.257 114.554 0.033 0.000 2.838 113 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 113 T C -0.740 173.999 174.700 0.064 0.000 1.113 113 T CA -1.054 61.065 62.100 0.031 0.000 1.008 113 T CB 1.211 70.102 68.868 0.038 0.000 1.259 113 T HN 0.281 nan 8.240 nan 0.000 0.520 114 L N 0.283 121.576 121.223 0.117 0.000 2.470 114 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 114 L C -0.992 176.012 176.870 0.223 0.000 0.964 114 L CA -0.477 54.469 54.840 0.177 0.000 0.839 114 L CB 1.857 44.047 42.059 0.218 0.000 1.276 114 L HN 0.970 nan 8.230 nan 0.000 0.403 115 E N 3.156 123.458 120.200 0.170 0.000 2.183 115 E HA 0.613 4.963 4.350 -0.000 0.000 0.271 115 E C -1.424 175.280 176.600 0.173 0.000 0.919 115 E CA -0.293 56.190 56.400 0.138 0.000 0.781 115 E CB 2.072 31.818 29.700 0.077 0.000 1.140 115 E HN 0.623 nan 8.360 nan 0.000 0.402 116 T N 2.337 116.998 114.554 0.178 0.000 2.769 116 T HA 0.258 4.607 4.350 -0.000 0.000 0.306 116 T C -1.667 173.118 174.700 0.141 0.000 1.400 116 T CA -0.671 61.532 62.100 0.171 0.000 1.007 116 T CB 1.361 70.346 68.868 0.196 0.000 1.392 116 T HN 0.489 nan 8.240 nan 0.000 0.500 117 E N 1.444 121.728 120.200 0.140 0.000 2.204 117 E HA 0.669 5.019 4.350 -0.000 0.000 0.276 117 E C -0.789 175.882 176.600 0.118 0.000 0.974 117 E CA -0.694 55.799 56.400 0.155 0.000 0.815 117 E CB 1.935 31.770 29.700 0.225 0.000 1.119 117 E HN 0.419 nan 8.360 nan 0.000 0.393 118 I N 3.305 123.927 120.570 0.085 0.000 2.607 118 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 118 I C -2.449 173.606 176.117 -0.104 0.000 1.129 118 I CA -2.490 58.791 61.300 -0.031 0.000 1.042 118 I CB 2.614 40.598 38.000 -0.027 0.000 1.242 118 I HN 0.277 nan 8.210 nan 0.000 0.421 119 P HA 0.075 nan 4.420 nan 0.000 0.274 119 P C 0.358 177.669 177.300 0.019 0.000 1.231 119 P CA -0.041 62.712 63.100 -0.578 0.000 0.790 119 P CB 1.236 32.442 31.700 -0.823 0.000 0.951 120 E N 2.715 123.034 120.200 0.198 0.000 2.147 120 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 120 E C 1.939 178.661 176.600 0.204 0.000 1.005 120 E CA 1.622 58.253 56.400 0.384 0.000 0.810 120 E CB -0.073 29.933 29.700 0.510 0.000 0.736 120 E HN 0.426 nan 8.360 nan 0.000 0.460 121 R N -0.784 119.759 120.500 0.072 0.000 2.170 121 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 121 R C 1.420 177.626 176.300 -0.156 0.000 1.145 121 R CA 1.834 57.894 56.100 -0.068 0.000 0.984 121 R CB -0.677 29.504 30.300 -0.197 0.000 0.869 121 R HN 0.276 nan 8.270 nan 0.000 0.455 122 Y N 1.089 121.376 120.300 -0.021 0.000 2.490 122 Y HA 0.293 4.843 4.550 -0.000 0.000 0.281 122 Y C 0.618 176.477 175.900 -0.068 0.000 1.174 122 Y CA -0.140 57.931 58.100 -0.048 0.000 1.295 122 Y CB 0.407 38.823 38.460 -0.072 0.000 1.062 122 Y HN -0.061 nan 8.280 nan 0.000 0.522 123 L N 1.305 122.553 121.223 0.042 0.000 2.334 123 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 123 L C -0.438 176.394 176.870 -0.062 0.000 1.036 123 L CA -0.781 53.970 54.840 -0.148 0.000 0.807 123 L CB 1.657 43.409 42.059 -0.510 0.000 1.231 123 L HN 0.116 nan 8.230 nan 0.000 0.438 124 E N 0.860 120.961 120.200 -0.164 0.000 2.352 124 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 124 E C -1.525 175.025 176.600 -0.084 0.000 0.930 124 E CA -1.170 55.240 56.400 0.017 0.000 0.765 124 E CB 1.616 31.331 29.700 0.025 0.000 1.219 124 E HN 0.175 nan 8.360 nan 0.000 0.434 125 K N 1.445 121.895 120.400 0.084 0.000 2.511 125 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 125 K C 0.253 176.835 176.600 -0.030 0.000 1.008 125 K CA 0.390 56.698 56.287 0.035 0.000 1.050 125 K CB 0.826 33.397 32.500 0.117 0.000 0.889 125 K HN 0.682 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.780 122.820 -0.067 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 126 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486