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 2dd5_1_D DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.034 177.300 -0.444 0.000 1.155 8 P CA 0.000 62.903 63.100 -0.328 0.000 0.800 8 P CB 0.000 31.484 31.700 -0.361 0.000 0.726 9 V N 1.589 121.194 119.914 -0.516 0.000 2.628 9 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 9 V C -0.775 174.978 176.094 -0.568 0.000 1.045 9 V CA -0.331 61.725 62.300 -0.407 0.000 0.905 9 V CB 2.059 33.782 31.823 -0.168 0.000 0.997 9 V HN 0.543 nan 8.190 nan 0.000 0.436 10 W N 1.355 122.658 121.300 0.005 0.000 2.478 10 W HA 0.485 5.145 4.660 -0.000 0.000 0.318 10 W C -0.012 176.517 176.519 0.017 0.000 1.062 10 W CA -0.734 56.616 57.345 0.008 0.000 1.210 10 W CB 0.748 30.212 29.460 0.006 0.000 1.325 10 W HN 0.539 nan 8.180 nan 0.000 0.496 11 D N 2.518 123.038 120.400 0.201 0.000 2.551 11 D HA 0.084 4.724 4.640 -0.000 0.000 0.223 11 D C 1.133 177.545 176.300 0.186 0.000 1.144 11 D CA 0.137 54.227 54.000 0.150 0.000 1.025 11 D CB 0.349 41.212 40.800 0.105 0.000 1.085 11 D HN 0.296 nan 8.370 nan 0.000 0.506 12 R N 0.665 121.267 120.500 0.168 0.000 2.357 12 R HA -0.036 4.304 4.340 -0.000 0.000 0.202 12 R C 1.486 177.857 176.300 0.119 0.000 1.047 12 R CA 1.259 57.440 56.100 0.136 0.000 1.034 12 R CB 0.005 30.367 30.300 0.104 0.000 0.875 12 R HN 0.414 nan 8.270 nan 0.000 0.473 13 T N -4.324 110.306 114.554 0.125 0.000 3.001 13 T HA -0.008 4.342 4.350 -0.000 0.000 0.251 13 T C 1.475 176.237 174.700 0.105 0.000 1.040 13 T CA -0.023 62.133 62.100 0.093 0.000 0.985 13 T CB -0.013 68.894 68.868 0.064 0.000 1.011 13 T HN 0.235 nan 8.240 nan 0.000 0.509 14 H N 1.763 120.876 119.070 0.071 0.000 2.252 14 H HA -0.233 4.323 4.556 -0.000 0.000 0.292 14 H C 2.198 177.566 175.328 0.066 0.000 1.082 14 H CA 2.670 58.759 56.048 0.069 0.000 1.229 14 H CB -0.835 28.984 29.762 0.096 0.000 1.353 14 H HN 0.557 nan 8.280 nan 0.000 0.488 15 H N -0.279 118.729 119.070 -0.103 0.000 2.289 15 H HA -0.114 4.442 4.556 -0.000 0.000 0.296 15 H C 2.243 177.465 175.328 -0.177 0.000 1.091 15 H CA 2.332 58.279 56.048 -0.167 0.000 1.274 15 H CB -0.735 29.022 29.762 -0.009 0.000 1.364 15 H HN 0.489 nan 8.280 nan 0.000 0.490 16 A N 0.696 123.458 122.820 -0.097 0.000 1.933 16 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 16 A C 2.271 179.742 177.584 -0.187 0.000 1.175 16 A CA 1.787 53.740 52.037 -0.140 0.000 0.628 16 A CB -0.388 18.592 19.000 -0.033 0.000 0.814 16 A HN 0.505 nan 8.150 nan 0.000 0.444 17 K N -0.722 119.577 120.400 -0.167 0.000 2.147 17 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 17 K C 2.045 178.516 176.600 -0.215 0.000 1.049 17 K CA 1.771 57.966 56.287 -0.153 0.000 0.936 17 K CB -0.264 32.177 32.500 -0.099 0.000 0.722 17 K HN 0.835 nan 8.250 nan 0.000 0.446 18 M N -2.571 116.829 119.600 -0.335 0.000 2.492 18 M HA 0.261 4.741 4.480 -0.000 0.000 0.255 18 M C 1.670 177.736 176.300 -0.389 0.000 1.139 18 M CA 0.793 55.884 55.300 -0.347 0.000 1.096 18 M CB 0.600 32.948 32.600 -0.420 0.000 1.360 18 M HN -0.070 nan 8.290 nan 0.000 0.480 19 A N 0.412 122.960 122.820 -0.452 0.000 2.140 19 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 19 A C 0.924 178.337 177.584 -0.284 0.000 1.181 19 A CA 0.109 51.879 52.037 -0.446 0.000 0.824 19 A CB -0.327 18.265 19.000 -0.679 0.000 0.879 19 A HN 0.421 nan 8.150 nan 0.000 0.480 20 T N 0.704 115.121 114.554 -0.228 0.000 2.908 20 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 20 T C 1.419 176.044 174.700 -0.126 0.000 1.019 20 T CA 1.282 63.293 62.100 -0.149 0.000 1.152 20 T CB 0.487 69.287 68.868 -0.115 0.000 0.966 20 T HN 1.369 nan 8.240 nan 0.000 0.540 21 G N 2.515 111.254 108.800 -0.100 0.000 2.189 21 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 21 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 21 G C 0.687 175.532 174.900 -0.091 0.000 0.975 21 G CA 0.672 45.723 45.100 -0.083 0.000 0.644 21 G HN 0.729 nan 8.290 nan 0.000 0.537 22 I N -0.749 119.749 120.570 -0.120 0.000 3.878 22 I HA 0.511 4.681 4.170 -0.000 0.000 0.273 22 I C 1.422 177.458 176.117 -0.134 0.000 1.165 22 I CA 0.630 61.854 61.300 -0.128 0.000 1.360 22 I CB 0.606 38.508 38.000 -0.164 0.000 1.539 22 I HN 1.054 nan 8.210 nan 0.000 0.447 23 G N 1.738 110.439 108.800 -0.166 0.000 2.612 23 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 23 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 23 G C -1.676 173.108 174.900 -0.193 0.000 1.274 23 G CA -0.604 44.406 45.100 -0.151 0.000 0.849 23 G HN 0.214 nan 8.290 nan 0.000 0.595 24 D N 0.187 120.505 120.400 -0.137 0.000 2.505 24 D HA 0.642 5.282 4.640 -0.000 0.000 0.249 24 D C -0.837 175.385 176.300 -0.131 0.000 1.082 24 D CA -1.744 52.194 54.000 -0.104 0.000 0.839 24 D CB 1.964 42.784 40.800 0.034 0.000 1.317 24 D HN 0.208 nan 8.370 nan 0.000 0.497 25 P HA 0.060 nan 4.420 nan 0.000 0.255 25 P C 0.553 177.818 177.300 -0.058 0.000 1.301 25 P CA 0.177 63.243 63.100 -0.056 0.000 0.817 25 P CB 0.690 32.197 31.700 -0.321 0.000 1.259 26 Q N 0.220 119.944 119.800 -0.127 0.000 2.181 26 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 26 Q C 2.260 178.157 176.000 -0.172 0.000 0.980 26 Q CA 2.074 57.810 55.803 -0.111 0.000 0.862 26 Q CB -1.334 27.343 28.738 -0.103 0.000 0.905 26 Q HN 0.525 nan 8.270 nan 0.000 0.429 27 C N -1.427 117.673 119.300 -0.335 0.000 2.466 27 C HA 0.038 4.498 4.460 -0.000 0.000 0.283 27 C C 1.474 176.150 174.990 -0.523 0.000 1.472 27 C CA -0.303 58.426 59.018 -0.483 0.000 1.765 27 C CB -1.364 25.960 27.740 -0.692 0.000 1.724 27 C HN 0.249 nan 8.230 nan 0.000 0.560 28 F N 0.834 120.730 119.950 -0.091 0.000 2.678 28 F HA 0.340 4.867 4.527 -0.000 0.000 0.305 28 F C 1.275 177.007 175.800 -0.112 0.000 1.090 28 F CA -0.670 57.280 58.000 -0.083 0.000 1.272 28 F CB -0.357 38.596 39.000 -0.079 0.000 1.060 28 F HN 0.088 nan 8.300 nan 0.000 0.576 29 K N 0.658 121.067 120.400 0.015 0.000 2.511 29 K HA 0.225 4.545 4.320 -0.000 0.000 0.280 29 K C 1.409 177.994 176.600 -0.026 0.000 1.008 29 K CA 1.183 57.450 56.287 -0.035 0.000 1.050 29 K CB 0.078 32.566 32.500 -0.020 0.000 0.889 29 K HN 0.447 nan 8.250 nan 0.000 0.484 30 G N 3.820 112.587 108.800 -0.054 0.000 2.245 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 30 G C 0.719 175.624 174.900 0.008 0.000 0.985 30 G CA 0.651 45.756 45.100 0.009 0.000 0.625 30 G HN 0.666 nan 8.290 nan 0.000 0.536 31 M N 0.389 119.982 119.600 -0.012 0.000 2.595 31 M HA 0.340 4.820 4.480 -0.000 0.000 0.248 31 M C 2.521 178.818 176.300 -0.005 0.000 1.119 31 M CA 1.227 56.541 55.300 0.022 0.000 1.079 31 M CB 0.178 32.828 32.600 0.084 0.000 1.472 31 M HN 0.452 nan 8.290 nan 0.000 0.501 32 A N 0.308 123.072 122.820 -0.093 0.000 2.195 32 A HA 0.496 4.816 4.320 -0.000 0.000 0.210 32 A C 1.372 179.025 177.584 0.116 0.000 1.165 32 A CA 0.738 52.732 52.037 -0.073 0.000 0.806 32 A CB -0.371 18.390 19.000 -0.399 0.000 0.847 32 A HN 0.532 nan 8.150 nan 0.000 0.482 33 G N -0.124 108.770 108.800 0.158 0.000 2.542 33 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 33 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 33 G C -0.016 175.107 174.900 0.372 0.000 1.286 33 G CA 0.041 45.268 45.100 0.213 0.000 0.904 33 G HN 0.730 nan 8.290 nan 0.000 0.577 34 K N 0.823 121.367 120.400 0.240 0.000 2.322 34 K HA 0.504 4.824 4.320 -0.000 0.000 0.283 34 K C 1.167 177.846 176.600 0.132 0.000 1.042 34 K CA 0.366 56.753 56.287 0.167 0.000 0.958 34 K CB 0.338 32.875 32.500 0.061 0.000 0.984 34 K HN 1.111 nan 8.250 nan 0.000 0.473 35 S N 3.132 118.755 115.700 -0.129 0.000 2.560 35 S HA 0.012 4.482 4.470 -0.000 0.000 0.284 35 S C 0.905 175.437 174.600 -0.113 0.000 1.327 35 S CA -0.302 57.716 58.200 -0.303 0.000 1.055 35 S CB 1.463 64.148 63.200 -0.859 0.000 0.868 35 S HN 0.853 nan 8.310 nan 0.000 0.506 36 K N 1.010 121.372 120.400 -0.063 0.000 2.296 36 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 36 K C -0.694 175.473 176.600 -0.721 0.000 1.048 36 K CA 0.587 56.625 56.287 -0.414 0.000 0.966 36 K CB 0.027 32.187 32.500 -0.568 0.000 0.754 36 K HN 0.670 nan 8.250 nan 0.000 0.466 37 F N -0.549 119.379 119.950 -0.037 0.000 2.631 37 F HA 0.388 4.915 4.527 -0.000 0.000 0.328 37 F C -0.536 175.242 175.800 -0.036 0.000 1.067 37 F CA -1.140 56.777 58.000 -0.138 0.000 0.969 37 F CB 1.649 40.396 39.000 -0.421 0.000 1.332 37 F HN -0.177 nan 8.300 nan 0.000 0.490 38 N N -1.287 117.500 118.700 0.144 0.000 2.455 38 N HA 0.579 5.319 4.740 -0.000 0.000 0.278 38 N C -1.684 173.855 175.510 0.048 0.000 1.291 38 N CA -0.920 52.169 53.050 0.066 0.000 0.780 38 N CB 1.849 40.336 38.487 0.000 0.000 1.520 38 N HN 0.213 nan 8.380 nan 0.000 0.486 39 V N 0.987 120.918 119.914 0.028 0.000 2.720 39 V HA 0.188 4.308 4.120 -0.000 0.000 0.307 39 V C 1.527 177.614 176.094 -0.012 0.000 1.071 39 V CA 1.832 64.138 62.300 0.010 0.000 1.199 39 V CB 0.003 31.828 31.823 0.003 0.000 0.900 39 V HN 1.060 nan 8.190 nan 0.000 0.494 40 G N 3.354 112.134 108.800 -0.032 0.000 2.258 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 40 G C -0.020 174.847 174.900 -0.055 0.000 1.006 40 G CA 0.056 45.132 45.100 -0.041 0.000 0.620 40 G HN 0.682 nan 8.290 nan 0.000 0.511 41 D N 1.310 121.676 120.400 -0.057 0.000 2.414 41 D HA 0.396 5.036 4.640 -0.000 0.000 0.242 41 D C 0.824 177.039 176.300 -0.142 0.000 1.129 41 D CA 0.126 54.085 54.000 -0.069 0.000 0.885 41 D CB 0.514 41.302 40.800 -0.021 0.000 1.198 41 D HN 0.157 nan 8.370 nan 0.000 0.437 42 R N 1.123 121.547 120.500 -0.127 0.000 2.254 42 R HA 0.398 4.738 4.340 -0.000 0.000 0.318 42 R C -0.326 175.843 176.300 -0.218 0.000 1.031 42 R CA -0.623 55.383 56.100 -0.157 0.000 0.905 42 R CB 0.979 31.219 30.300 -0.100 0.000 1.050 42 R HN 0.291 nan 8.270 nan 0.000 0.456 43 V N 0.084 119.827 119.914 -0.284 0.000 2.876 43 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 43 V C -0.325 175.642 176.094 -0.212 0.000 1.085 43 V CA -1.300 60.791 62.300 -0.350 0.000 0.945 43 V CB 2.512 33.961 31.823 -0.624 0.000 1.017 43 V HN 0.718 nan 8.190 nan 0.000 0.428 44 R N 2.985 123.390 120.500 -0.158 0.000 2.589 44 R HA 0.680 5.020 4.340 -0.000 0.000 0.293 44 R C -0.894 175.377 176.300 -0.049 0.000 0.963 44 R CA -0.868 55.193 56.100 -0.064 0.000 0.905 44 R CB 1.502 31.774 30.300 -0.046 0.000 1.144 44 R HN 0.784 nan 8.270 nan 0.000 0.459 45 I N 4.367 124.942 120.570 0.008 0.000 2.396 45 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 45 I C 0.314 176.447 176.117 0.026 0.000 1.056 45 I CA -0.104 61.211 61.300 0.025 0.000 1.365 45 I CB 0.809 38.819 38.000 0.017 0.000 1.407 45 I HN 0.552 nan 8.210 nan 0.000 0.509 46 K N 4.117 124.553 120.400 0.059 0.000 2.298 46 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 46 K C -0.064 176.581 176.600 0.075 0.000 1.032 46 K CA -0.388 55.921 56.287 0.037 0.000 0.958 46 K CB 0.783 33.282 32.500 -0.001 0.000 0.978 46 K HN 0.362 nan 8.250 nan 0.000 0.472 47 D N 4.509 124.925 120.400 0.027 0.000 2.619 47 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 47 D C -0.326 175.986 176.300 0.020 0.000 1.133 47 D CA -0.157 53.861 54.000 0.030 0.000 1.017 47 D CB -0.299 40.500 40.800 -0.002 0.000 1.077 47 D HN 0.293 nan 8.370 nan 0.000 0.503 48 L N 2.056 123.301 121.223 0.037 0.000 2.436 48 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 48 L C -1.623 175.251 176.870 0.006 0.000 1.168 48 L CA -1.921 52.896 54.840 -0.039 0.000 0.815 48 L CB 0.090 42.021 42.059 -0.214 0.000 1.109 48 L HN 0.137 nan 8.230 nan 0.000 0.462 49 P HA -0.015 nan 4.420 nan 0.000 0.264 49 P C -0.666 176.632 177.300 -0.004 0.000 1.183 49 P CA 0.199 63.280 63.100 -0.032 0.000 0.763 49 P CB 0.471 32.134 31.700 -0.061 0.000 0.807 50 D N 1.297 121.691 120.400 -0.010 0.000 2.398 50 D HA 0.057 4.697 4.640 -0.000 0.000 0.210 50 D C 0.474 176.770 176.300 -0.007 0.000 1.094 50 D CA -0.129 53.882 54.000 0.018 0.000 0.839 50 D CB -0.163 40.645 40.800 0.014 0.000 0.963 50 D HN 0.171 nan 8.370 nan 0.000 0.506 51 L N 1.356 122.503 121.223 -0.126 0.000 2.747 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.286 51 L C 0.333 177.073 176.870 -0.217 0.000 1.216 51 L CA 0.799 55.425 54.840 -0.356 0.000 0.930 51 L CB -0.616 41.056 42.059 -0.645 0.000 1.216 51 L HN 0.048 nan 8.230 nan 0.000 0.486 52 F N 1.812 121.848 119.950 0.144 0.000 2.548 52 F HA -0.317 4.210 4.527 -0.000 0.000 0.640 52 F C 0.091 176.134 175.800 0.404 0.000 0.495 52 F CA 1.716 59.857 58.000 0.236 0.000 0.893 52 F CB -1.914 37.209 39.000 0.205 0.000 1.722 52 F HN 0.620 nan 8.300 nan 0.000 0.261 53 Y N -0.972 119.541 120.300 0.355 0.000 2.638 53 Y HA 0.490 5.040 4.550 -0.000 0.000 0.334 53 Y C -0.417 175.613 175.900 0.216 0.000 1.182 53 Y CA -0.516 57.756 58.100 0.286 0.000 1.102 53 Y CB 1.713 40.406 38.460 0.387 0.000 1.343 53 Y HN 0.178 nan 8.280 nan 0.000 0.463 54 T N 3.919 118.166 114.554 -0.511 0.000 2.927 54 T HA 0.430 4.780 4.350 -0.000 0.000 0.350 54 T C -1.054 173.311 174.700 -0.558 0.000 1.746 54 T CA -0.648 61.234 62.100 -0.363 0.000 1.081 54 T CB 1.044 69.859 68.868 -0.088 0.000 1.551 54 T HN 0.767 nan 8.240 nan 0.000 0.489 55 R N 1.410 121.686 120.500 -0.373 0.000 2.596 55 R HA 0.235 4.575 4.340 -0.000 0.000 0.369 55 R C -0.320 175.820 176.300 -0.268 0.000 1.042 55 R CA -0.232 55.702 56.100 -0.277 0.000 1.120 55 R CB 0.908 31.129 30.300 -0.132 0.000 1.353 55 R HN 0.476 nan 8.270 nan 0.000 0.564 56 T N 2.306 116.619 114.554 -0.402 0.000 3.029 56 T HA 0.268 4.618 4.350 -0.000 0.000 0.346 56 T C 0.041 174.493 174.700 -0.412 0.000 1.211 56 T CA -0.585 61.197 62.100 -0.531 0.000 1.009 56 T CB 0.443 68.653 68.868 -1.097 0.000 1.084 56 T HN -0.067 nan 8.240 nan 0.000 0.536 57 M N 1.899 121.257 119.600 -0.404 0.000 2.219 57 M HA -0.008 4.472 4.480 -0.000 0.000 0.340 57 M C 1.965 178.011 176.300 -0.423 0.000 1.135 57 M CA 0.635 55.679 55.300 -0.428 0.000 0.976 57 M CB -0.302 31.868 32.600 -0.717 0.000 1.713 57 M HN 0.397 nan 8.290 nan 0.000 0.457 58 T N 1.660 116.085 114.554 -0.215 0.000 2.759 58 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 58 T C 1.343 175.965 174.700 -0.131 0.000 1.042 58 T CA 2.046 64.072 62.100 -0.123 0.000 1.140 58 T CB -0.574 68.287 68.868 -0.012 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 Y N 2.212 122.457 120.300 -0.091 0.000 2.569 59 Y HA -0.012 4.538 4.550 -0.000 0.000 0.293 59 Y C 2.231 177.893 175.900 -0.398 0.000 1.144 59 Y CA 0.973 58.965 58.100 -0.181 0.000 1.321 59 Y CB -1.425 37.031 38.460 -0.007 0.000 0.982 59 Y HN 0.246 nan 8.280 nan 0.000 0.558 60 T N -2.895 111.309 114.554 -0.584 0.000 3.044 60 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 60 T C 0.728 175.197 174.700 -0.385 0.000 1.081 60 T CA -0.505 61.209 62.100 -0.643 0.000 1.040 60 T CB -0.114 68.312 68.868 -0.736 0.000 0.962 60 T HN 0.005 nan 8.240 nan 0.000 0.506 61 R N 1.793 122.138 120.500 -0.258 0.000 2.502 61 R HA 0.378 4.718 4.340 -0.000 0.000 0.292 61 R C 1.675 177.905 176.300 -0.115 0.000 0.998 61 R CA 0.627 56.643 56.100 -0.140 0.000 1.056 61 R CB -0.933 29.312 30.300 -0.090 0.000 0.939 61 R HN 0.596 nan 8.270 nan 0.000 0.411 62 G N 0.561 109.318 108.800 -0.071 0.000 2.184 62 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 62 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 62 G C 0.287 175.152 174.900 -0.059 0.000 0.975 62 G CA 0.358 45.425 45.100 -0.056 0.000 0.642 62 G HN 0.909 nan 8.290 nan 0.000 0.536 63 A N -0.338 122.432 122.820 -0.083 0.000 2.293 63 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 63 A C 0.422 178.072 177.584 0.110 0.000 1.119 63 A CA 0.741 52.749 52.037 -0.048 0.000 0.823 63 A CB 0.887 19.754 19.000 -0.222 0.000 1.097 63 A HN 0.657 nan 8.150 nan 0.000 0.491 64 T N 0.603 115.230 114.554 0.122 0.000 2.824 64 T HA 0.678 5.028 4.350 -0.000 0.000 0.280 64 T C 0.398 175.144 174.700 0.076 0.000 0.995 64 T CA 0.272 62.417 62.100 0.075 0.000 1.009 64 T CB 1.627 70.491 68.868 -0.006 0.000 0.955 64 T HN 1.149 nan 8.240 nan 0.000 0.452 65 G N 0.940 109.637 108.800 -0.171 0.000 2.921 65 G HA2 0.664 4.624 3.960 -0.000 0.000 0.291 65 G HA3 0.664 4.624 3.960 -0.000 0.000 0.291 65 G C -1.262 173.412 174.900 -0.378 0.000 1.370 65 G CA -0.628 44.182 45.100 -0.483 0.000 0.847 65 G HN 0.612 nan 8.290 nan 0.000 0.532 66 T N 0.895 115.221 114.554 -0.381 0.000 2.824 66 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 66 T C 0.125 174.677 174.700 -0.247 0.000 0.993 66 T CA -0.147 61.800 62.100 -0.255 0.000 0.967 66 T CB 1.237 70.005 68.868 -0.167 0.000 0.960 66 T HN 0.362 nan 8.240 nan 0.000 0.441 67 I N 3.604 124.051 120.570 -0.206 0.000 2.533 67 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 67 I C 1.411 177.488 176.117 -0.065 0.000 1.109 67 I CA -0.027 61.194 61.300 -0.132 0.000 1.412 67 I CB 0.986 38.921 38.000 -0.109 0.000 1.396 67 I HN 0.530 nan 8.210 nan 0.000 0.543 68 V N 3.009 122.902 119.914 -0.037 0.000 3.605 68 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 68 V C 0.460 176.561 176.094 0.013 0.000 1.386 68 V CA -0.077 62.213 62.300 -0.017 0.000 1.053 68 V CB -0.040 31.768 31.823 -0.025 0.000 0.857 68 V HN 0.894 nan 8.190 nan 0.000 0.436 69 R N -0.014 120.509 120.500 0.039 0.000 2.736 69 R HA 0.433 4.773 4.340 -0.000 0.000 0.250 69 R C -2.374 173.959 176.300 0.056 0.000 1.098 69 R CA -0.741 55.385 56.100 0.044 0.000 0.978 69 R CB 1.545 31.869 30.300 0.040 0.000 1.263 69 R HN 0.209 nan 8.270 nan 0.000 0.460 70 L N 5.537 126.770 121.223 0.015 0.000 2.302 70 L HA 0.178 4.518 4.340 -0.000 0.000 0.285 70 L C 1.523 178.428 176.870 0.059 0.000 1.090 70 L CA 0.077 54.881 54.840 -0.060 0.000 0.866 70 L CB 1.367 43.274 42.059 -0.254 0.000 1.244 70 L HN 0.657 nan 8.230 nan 0.000 0.435 71 V N 2.402 122.294 119.914 -0.036 0.000 2.427 71 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 71 V C 0.314 176.439 176.094 0.053 0.000 1.051 71 V CA 1.266 63.532 62.300 -0.057 0.000 1.048 71 V CB -1.144 30.534 31.823 -0.242 0.000 0.666 71 V HN 0.716 nan 8.190 nan 0.000 0.456 72 Y N -2.502 117.911 120.300 0.189 0.000 3.035 72 Y HA 0.697 5.247 4.550 -0.000 0.000 0.388 72 Y C -1.011 174.794 175.900 -0.159 0.000 1.268 72 Y CA -2.083 56.030 58.100 0.021 0.000 1.128 72 Y CB 0.194 38.625 38.460 -0.047 0.000 1.820 72 Y HN 0.084 nan 8.280 nan 0.000 0.432 73 E N 0.767 120.950 120.200 -0.029 0.000 2.212 73 E HA 0.713 5.063 4.350 -0.000 0.000 0.268 73 E C -1.243 175.376 176.600 0.031 0.000 0.902 73 E CA -0.975 55.286 56.400 -0.232 0.000 0.779 73 E CB 2.164 31.511 29.700 -0.589 0.000 1.172 73 E HN 0.732 nan 8.360 nan 0.000 0.409 74 S N 2.185 117.884 115.700 -0.002 0.000 2.633 74 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 74 S C -2.968 171.549 174.600 -0.138 0.000 1.112 74 S CA -1.188 56.835 58.200 -0.294 0.000 0.828 74 S CB 1.178 64.148 63.200 -0.383 0.000 1.086 74 S HN 0.134 nan 8.310 nan 0.000 0.461 75 P HA 0.389 nan 4.420 nan 0.000 0.272 75 P C -0.974 176.421 177.300 0.159 0.000 1.223 75 P CA -0.138 62.885 63.100 -0.129 0.000 0.784 75 P CB 0.435 31.994 31.700 -0.234 0.000 0.923 76 A N 2.455 125.408 122.820 0.221 0.000 2.445 76 A HA 0.364 4.684 4.320 -0.000 0.000 0.242 76 A C 1.635 179.400 177.584 0.302 0.000 1.075 76 A CA 0.466 52.694 52.037 0.317 0.000 0.777 76 A CB -0.471 18.649 19.000 0.200 0.000 1.013 76 A HN 0.598 nan 8.150 nan 0.000 0.493 77 A N 1.282 124.320 122.820 0.363 0.000 1.972 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 77 A C 1.650 179.484 177.584 0.417 0.000 1.169 77 A CA 2.043 54.285 52.037 0.342 0.000 0.635 77 A CB -0.543 18.661 19.000 0.339 0.000 0.810 77 A HN 0.861 nan 8.150 nan 0.000 0.446 78 E N 0.447 120.883 120.200 0.392 0.000 2.209 78 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 78 E C 1.230 178.085 176.600 0.425 0.000 0.993 78 E CA 1.431 58.107 56.400 0.461 0.000 0.819 78 E CB -0.099 29.796 29.700 0.325 0.000 0.745 78 E HN 0.630 nan 8.360 nan 0.000 0.477 79 D N -0.486 120.094 120.400 0.299 0.000 2.338 79 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 79 D C 1.627 178.054 176.300 0.212 0.000 0.967 79 D CA 0.316 54.461 54.000 0.243 0.000 0.896 79 D CB -0.079 40.815 40.800 0.157 0.000 1.028 79 D HN 0.162 nan 8.370 nan 0.000 0.493 80 E N 0.913 121.210 120.200 0.162 0.000 2.118 80 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 80 E C 1.851 178.468 176.600 0.027 0.000 0.992 80 E CA 0.824 57.280 56.400 0.093 0.000 0.804 80 E CB 0.068 29.810 29.700 0.070 0.000 0.741 80 E HN 0.109 nan 8.360 nan 0.000 0.458 81 A N -0.376 122.441 122.820 -0.005 0.000 2.172 81 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 81 A C 1.072 178.321 177.584 -0.559 0.000 1.154 81 A CA 0.841 52.675 52.037 -0.339 0.000 0.701 81 A CB -0.167 18.451 19.000 -0.636 0.000 0.789 81 A HN 0.228 nan 8.150 nan 0.000 0.465 82 F N -1.250 118.684 119.950 -0.026 0.000 2.764 82 F HA 0.406 4.933 4.527 -0.000 0.000 0.310 82 F C 1.505 177.321 175.800 0.026 0.000 1.124 82 F CA 0.190 58.184 58.000 -0.011 0.000 1.252 82 F CB 0.471 39.483 39.000 0.020 0.000 1.010 82 F HN 0.260 nan 8.300 nan 0.000 0.518 83 G N 1.008 109.881 108.800 0.122 0.000 2.160 83 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 83 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 83 G C -0.231 174.750 174.900 0.135 0.000 1.008 83 G CA -0.115 45.060 45.100 0.125 0.000 0.724 83 G HN 0.498 nan 8.290 nan 0.000 0.514 84 N N 0.313 119.099 118.700 0.143 0.000 2.621 84 N HA 0.484 5.224 4.740 -0.000 0.000 0.237 84 N C 0.283 175.856 175.510 0.104 0.000 0.997 84 N CA -0.486 52.634 53.050 0.118 0.000 0.918 84 N CB 1.099 39.660 38.487 0.124 0.000 1.122 84 N HN 0.355 nan 8.380 nan 0.000 0.510 85 E N 1.036 121.297 120.200 0.102 0.000 2.558 85 E HA -0.049 4.301 4.350 -0.000 0.000 0.205 85 E C 0.746 177.408 176.600 0.104 0.000 1.006 85 E CA -0.019 56.444 56.400 0.105 0.000 0.961 85 E CB 0.350 30.177 29.700 0.211 0.000 1.044 85 E HN 0.657 nan 8.360 nan 0.000 0.465 86 E N 0.613 120.862 120.200 0.081 0.000 2.153 86 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 86 E C 0.379 177.017 176.600 0.064 0.000 0.988 86 E CA 0.685 57.129 56.400 0.073 0.000 0.811 86 E CB -0.024 29.708 29.700 0.053 0.000 0.746 86 E HN 0.014 nan 8.360 nan 0.000 0.466 87 N N 1.029 119.757 118.700 0.047 0.000 2.362 87 N HA 0.322 5.062 4.740 -0.000 0.000 0.298 87 N C -1.239 174.277 175.510 0.009 0.000 1.048 87 N CA -0.465 52.607 53.050 0.037 0.000 0.858 87 N CB 2.513 41.024 38.487 0.041 0.000 1.218 87 N HN -0.098 nan 8.380 nan 0.000 0.488 88 V N 1.370 121.288 119.914 0.006 0.000 2.680 88 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 88 V C -0.032 176.066 176.094 0.005 0.000 1.052 88 V CA -0.726 61.554 62.300 -0.033 0.000 0.908 88 V CB 2.054 33.847 31.823 -0.050 0.000 1.001 88 V HN 0.757 nan 8.190 nan 0.000 0.431 89 E N 1.943 122.170 120.200 0.043 0.000 2.446 89 E HA 0.462 4.812 4.350 -0.000 0.000 0.276 89 E C -1.711 174.945 176.600 0.093 0.000 0.969 89 E CA -1.090 55.355 56.400 0.076 0.000 0.800 89 E CB 1.546 31.309 29.700 0.106 0.000 1.341 89 E HN 0.455 nan 8.360 nan 0.000 0.460 90 W N 0.682 122.033 121.300 0.085 0.000 2.218 90 W HA 0.340 5.000 4.660 -0.000 0.000 0.326 90 W C -0.557 175.864 176.519 -0.164 0.000 1.276 90 W CA -0.112 57.200 57.345 -0.056 0.000 1.210 90 W CB 0.546 29.843 29.460 -0.271 0.000 1.143 90 W HN 0.328 nan 8.180 nan 0.000 0.563 91 F N 2.618 122.462 119.950 -0.178 0.000 2.443 91 F HA 0.401 4.928 4.527 -0.000 0.000 0.335 91 F C -0.511 175.053 175.800 -0.394 0.000 1.104 91 F CA -1.251 56.602 58.000 -0.245 0.000 1.013 91 F CB 0.747 39.455 39.000 -0.487 0.000 1.136 91 F HN 0.124 nan 8.300 nan 0.000 0.470 92 Y N 0.407 120.744 120.300 0.062 0.000 2.446 92 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 92 Y C 0.087 175.978 175.900 -0.015 0.000 0.984 92 Y CA -1.027 57.082 58.100 0.015 0.000 1.058 92 Y CB 2.108 40.555 38.460 -0.022 0.000 1.220 92 Y HN 0.397 nan 8.280 nan 0.000 0.455 93 S N 2.926 118.700 115.700 0.124 0.000 2.422 93 S HA 0.617 5.087 4.470 -0.000 0.000 0.298 93 S C -0.915 173.683 174.600 -0.002 0.000 1.118 93 S CA -0.374 57.863 58.200 0.061 0.000 1.083 93 S CB -0.358 62.871 63.200 0.049 0.000 0.971 93 S HN 0.429 nan 8.310 nan 0.000 0.478 94 I N 4.820 125.348 120.570 -0.070 0.000 2.493 94 I HA 0.438 4.608 4.170 -0.000 0.000 0.298 94 I C -0.446 175.460 176.117 -0.351 0.000 0.998 94 I CA -0.560 60.570 61.300 -0.282 0.000 1.137 94 I CB 2.001 39.719 38.000 -0.470 0.000 1.310 94 I HN 0.292 nan 8.210 nan 0.000 0.445 95 V N 6.172 125.840 119.914 -0.409 0.000 2.398 95 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 95 V C -0.615 175.225 176.094 -0.424 0.000 1.026 95 V CA -0.545 61.592 62.300 -0.271 0.000 0.868 95 V CB 1.014 32.760 31.823 -0.129 0.000 0.982 95 V HN 0.367 nan 8.190 nan 0.000 0.443 96 F N 2.413 122.339 119.950 -0.040 0.000 2.480 96 F HA 0.749 5.276 4.527 -0.000 0.000 0.329 96 F C 0.633 176.386 175.800 -0.080 0.000 1.091 96 F CA -0.739 57.218 58.000 -0.071 0.000 0.972 96 F CB 1.611 40.559 39.000 -0.086 0.000 1.150 96 F HN 0.527 nan 8.300 nan 0.000 0.467 97 A N 2.554 125.430 122.820 0.094 0.000 2.409 97 A HA 0.231 4.551 4.320 -0.000 0.000 0.262 97 A C 1.120 178.664 177.584 -0.067 0.000 1.113 97 A CA -0.481 51.561 52.037 0.008 0.000 0.790 97 A CB 0.558 19.559 19.000 0.002 0.000 1.046 97 A HN 0.835 nan 8.150 nan 0.000 0.496 98 Q N 1.916 121.610 119.800 -0.177 0.000 2.152 98 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 98 Q C 1.836 177.638 176.000 -0.330 0.000 0.985 98 Q CA 2.266 57.832 55.803 -0.394 0.000 0.863 98 Q CB -0.240 27.884 28.738 -1.024 0.000 0.904 98 Q HN 0.998 nan 8.270 nan 0.000 0.422 99 K N 0.003 120.308 120.400 -0.158 0.000 2.362 99 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 99 K C 0.782 177.365 176.600 -0.029 0.000 1.046 99 K CA 1.352 57.654 56.287 0.025 0.000 0.952 99 K CB 0.098 32.657 32.500 0.099 0.000 0.753 99 K HN -0.010 nan 8.250 nan 0.000 0.466 100 D N 0.820 121.163 120.400 -0.096 0.000 2.348 100 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 100 D C 1.774 177.927 176.300 -0.245 0.000 0.998 100 D CA 0.550 54.486 54.000 -0.107 0.000 0.873 100 D CB 0.276 41.049 40.800 -0.044 0.000 0.925 100 D HN 0.259 nan 8.370 nan 0.000 0.524 101 L N -1.515 119.433 121.223 -0.459 0.000 2.269 101 L HA 0.144 4.484 4.340 -0.000 0.000 0.200 101 L C 0.169 176.507 176.870 -0.887 0.000 1.069 101 L CA 0.272 54.563 54.840 -0.915 0.000 0.804 101 L CB 0.125 41.268 42.059 -1.527 0.000 0.987 101 L HN -0.060 nan 8.230 nan 0.000 0.468 102 W N -0.115 121.175 121.300 -0.017 0.000 2.318 102 W HA 0.375 5.035 4.660 -0.000 0.000 0.315 102 W C -1.934 174.639 176.519 0.089 0.000 1.033 102 W CA -1.769 55.604 57.345 0.046 0.000 1.275 102 W CB 0.206 29.729 29.460 0.106 0.000 1.250 102 W HN -0.256 nan 8.180 nan 0.000 0.421 103 P HA -0.283 nan 4.420 nan 0.000 0.217 103 P C 1.532 178.938 177.300 0.177 0.000 1.148 103 P CA 1.811 65.006 63.100 0.159 0.000 0.828 103 P CB 0.316 32.085 31.700 0.115 0.000 0.783 104 E N -1.317 119.010 120.200 0.211 0.000 2.478 104 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 104 E C 0.094 176.798 176.600 0.174 0.000 1.045 104 E CA -0.213 56.279 56.400 0.153 0.000 0.868 104 E CB -1.009 28.751 29.700 0.100 0.000 0.885 104 E HN 0.255 nan 8.360 nan 0.000 0.505 105 Y N 2.542 122.940 120.300 0.163 0.000 2.810 105 Y HA -0.066 4.484 4.550 -0.000 0.000 0.332 105 Y C 0.760 176.746 175.900 0.143 0.000 1.243 105 Y CA 0.488 58.695 58.100 0.177 0.000 1.537 105 Y CB 0.551 39.151 38.460 0.233 0.000 1.265 105 Y HN -0.079 nan 8.280 nan 0.000 0.572 106 S N 3.503 119.171 115.700 -0.054 0.000 2.564 106 S HA 0.007 4.477 4.470 -0.000 0.000 0.278 106 S C 0.862 175.500 174.600 0.062 0.000 1.333 106 S CA -0.760 57.436 58.200 -0.007 0.000 1.048 106 S CB 0.420 63.566 63.200 -0.091 0.000 0.900 106 S HN 0.744 nan 8.310 nan 0.000 0.505 107 D N 3.366 123.774 120.400 0.015 0.000 2.264 107 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 107 D C 1.671 177.933 176.300 -0.063 0.000 0.966 107 D CA 1.061 55.074 54.000 0.022 0.000 0.864 107 D CB -0.375 40.426 40.800 0.001 0.000 0.933 107 D HN 0.608 nan 8.370 nan 0.000 0.499 108 T N 0.262 114.670 114.554 -0.243 0.000 2.849 108 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 108 T C 0.698 175.106 174.700 -0.487 0.000 1.066 108 T CA 0.720 62.538 62.100 -0.470 0.000 1.130 108 T CB -0.132 68.245 68.868 -0.818 0.000 0.864 108 T HN 0.107 nan 8.240 nan 0.000 0.481 109 F N 0.447 120.436 119.950 0.065 0.000 2.942 109 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 109 F C 1.330 177.262 175.800 0.220 0.000 1.265 109 F CA -1.542 56.538 58.000 0.134 0.000 1.255 109 F CB -0.547 38.535 39.000 0.137 0.000 1.048 109 F HN 0.007 nan 8.300 nan 0.000 0.512 110 A N -0.026 122.935 122.820 0.235 0.000 2.178 110 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 110 A C 1.897 179.575 177.584 0.156 0.000 1.157 110 A CA 1.432 53.579 52.037 0.184 0.000 0.689 110 A CB -0.359 18.700 19.000 0.099 0.000 0.787 110 A HN 0.401 nan 8.150 nan 0.000 0.465 111 N N 0.486 119.288 118.700 0.170 0.000 2.280 111 N HA 0.027 4.767 4.740 -0.000 0.000 0.192 111 N C -0.793 174.786 175.510 0.116 0.000 1.109 111 N CA 0.070 53.191 53.050 0.120 0.000 0.855 111 N CB 0.053 38.602 38.487 0.103 0.000 0.974 111 N HN 0.351 nan 8.380 nan 0.000 0.482 112 D N 1.234 121.734 120.400 0.167 0.000 2.414 112 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 112 D C 0.978 177.288 176.300 0.017 0.000 1.129 112 D CA 0.650 54.719 54.000 0.115 0.000 0.885 112 D CB 0.961 41.891 40.800 0.217 0.000 1.198 112 D HN 0.198 nan 8.370 nan 0.000 0.437 113 T N -1.262 113.307 114.554 0.026 0.000 2.838 113 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 113 T C -0.784 173.956 174.700 0.067 0.000 1.113 113 T CA -1.055 61.064 62.100 0.031 0.000 1.008 113 T CB 1.183 70.074 68.868 0.038 0.000 1.259 113 T HN 0.284 nan 8.240 nan 0.000 0.520 114 L N 0.152 121.450 121.223 0.126 0.000 2.436 114 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 114 L C -1.077 175.933 176.870 0.233 0.000 0.974 114 L CA -0.500 54.450 54.840 0.183 0.000 0.826 114 L CB 1.950 44.143 42.059 0.223 0.000 1.291 114 L HN 0.972 nan 8.230 nan 0.000 0.406 115 E N 2.982 123.290 120.200 0.180 0.000 2.187 115 E HA 0.585 4.935 4.350 -0.000 0.000 0.268 115 E C -1.498 175.208 176.600 0.177 0.000 0.896 115 E CA -0.310 56.178 56.400 0.148 0.000 0.766 115 E CB 2.110 31.859 29.700 0.081 0.000 1.142 115 E HN 0.628 nan 8.360 nan 0.000 0.408 116 T N 2.380 117.044 114.554 0.184 0.000 2.792 116 T HA 0.275 4.625 4.350 -0.000 0.000 0.303 116 T C -1.602 173.180 174.700 0.138 0.000 1.310 116 T CA -0.658 61.545 62.100 0.172 0.000 1.007 116 T CB 1.397 70.383 68.868 0.197 0.000 1.335 116 T HN 0.473 nan 8.240 nan 0.000 0.504 117 E N 1.514 121.795 120.200 0.135 0.000 2.204 117 E HA 0.657 5.007 4.350 -0.000 0.000 0.276 117 E C -0.758 175.915 176.600 0.122 0.000 0.974 117 E CA -0.658 55.831 56.400 0.148 0.000 0.815 117 E CB 1.818 31.642 29.700 0.207 0.000 1.119 117 E HN 0.424 nan 8.360 nan 0.000 0.393 118 I N 3.470 124.091 120.570 0.086 0.000 2.569 118 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 118 I C -2.413 173.634 176.117 -0.116 0.000 1.088 118 I CA -2.525 58.754 61.300 -0.035 0.000 1.047 118 I CB 2.459 40.435 38.000 -0.039 0.000 1.237 118 I HN 0.281 nan 8.210 nan 0.000 0.421 119 P HA 0.063 nan 4.420 nan 0.000 0.272 119 P C 0.355 177.651 177.300 -0.007 0.000 1.223 119 P CA -0.031 62.705 63.100 -0.607 0.000 0.784 119 P CB 1.194 32.439 31.700 -0.759 0.000 0.923 120 E N 2.261 122.552 120.200 0.152 0.000 2.147 120 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 120 E C 1.997 178.714 176.600 0.195 0.000 1.005 120 E CA 1.481 58.086 56.400 0.342 0.000 0.810 120 E CB -0.059 29.922 29.700 0.468 0.000 0.736 120 E HN 0.413 nan 8.360 nan 0.000 0.460 121 R N -0.678 119.878 120.500 0.094 0.000 2.139 121 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 121 R C 1.483 177.721 176.300 -0.102 0.000 1.145 121 R CA 1.871 57.954 56.100 -0.027 0.000 0.976 121 R CB -0.747 29.471 30.300 -0.136 0.000 0.866 121 R HN 0.266 nan 8.270 nan 0.000 0.449 122 Y N 1.141 121.425 120.300 -0.026 0.000 2.546 122 Y HA 0.277 4.827 4.550 -0.000 0.000 0.287 122 Y C 0.662 176.522 175.900 -0.066 0.000 1.158 122 Y CA -0.093 57.980 58.100 -0.046 0.000 1.307 122 Y CB 0.321 38.741 38.460 -0.066 0.000 1.036 122 Y HN -0.062 nan 8.280 nan 0.000 0.532 123 L N 1.740 122.994 121.223 0.052 0.000 2.325 123 L HA 0.380 4.720 4.340 -0.000 0.000 0.279 123 L C -0.178 176.667 176.870 -0.042 0.000 1.054 123 L CA -0.631 54.126 54.840 -0.137 0.000 0.804 123 L CB 1.461 43.236 42.059 -0.473 0.000 1.200 123 L HN 0.149 nan 8.230 nan 0.000 0.436 124 E N 1.571 121.693 120.200 -0.130 0.000 2.331 124 E HA 0.333 4.683 4.350 -0.000 0.000 0.275 124 E C -1.225 175.342 176.600 -0.056 0.000 0.895 124 E CA -1.215 55.211 56.400 0.045 0.000 0.753 124 E CB 2.097 31.813 29.700 0.026 0.000 1.216 124 E HN 0.203 nan 8.360 nan 0.000 0.434 125 K N 1.981 122.464 120.400 0.139 0.000 2.511 125 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 125 K C -0.398 176.192 176.600 -0.017 0.000 1.008 125 K CA 0.559 56.895 56.287 0.081 0.000 1.050 125 K CB 0.465 33.066 32.500 0.169 0.000 0.889 125 K HN 0.634 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.781 122.820 -0.064 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 18.953 19.000 -0.078 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486