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 1u68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 Q N 0.550 120.363 119.800 0.023 0.000 2.198 2 Q HA 0.167 4.506 4.340 -0.000 0.000 0.209 2 Q C -0.723 175.299 176.000 0.037 0.000 0.848 2 Q CA -0.228 55.591 55.803 0.027 0.000 0.974 2 Q CB 0.750 29.501 28.738 0.022 0.000 1.115 2 Q HN 0.529 nan 8.270 nan 0.000 0.494 3 D N 2.029 122.452 120.400 0.037 0.000 2.372 3 D HA 0.144 4.784 4.640 -0.000 0.000 0.243 3 D C 0.194 176.531 176.300 0.061 0.000 1.121 3 D CA 0.637 54.666 54.000 0.048 0.000 0.898 3 D CB 1.146 41.968 40.800 0.036 0.000 1.202 3 D HN 0.104 nan 8.370 nan 0.000 0.428 4 T N -1.575 113.033 114.554 0.089 0.000 2.894 4 T HA 0.676 5.026 4.350 -0.000 0.000 0.309 4 T C -0.480 174.301 174.700 0.136 0.000 1.208 4 T CA -0.873 61.297 62.100 0.117 0.000 1.016 4 T CB 0.743 69.702 68.868 0.152 0.000 1.192 4 T HN 0.221 nan 8.240 nan 0.000 0.491 5 I N 2.770 123.401 120.570 0.102 0.000 2.433 5 I HA 0.690 4.859 4.170 -0.000 0.000 0.292 5 I C -0.966 175.206 176.117 0.091 0.000 1.001 5 I CA -1.142 60.166 61.300 0.013 0.000 1.119 5 I CB 1.496 39.487 38.000 -0.015 0.000 1.289 5 I HN 0.789 nan 8.210 nan 0.000 0.438 6 F N 5.432 125.408 119.950 0.044 0.000 2.613 6 F HA 0.840 5.367 4.527 -0.000 0.000 0.314 6 F C -1.791 174.025 175.800 0.026 0.000 1.075 6 F CA -1.359 56.660 58.000 0.032 0.000 0.945 6 F CB 1.171 40.181 39.000 0.018 0.000 1.310 6 F HN 0.076 nan 8.300 nan 0.000 0.467 7 L N 3.117 124.512 121.223 0.287 0.000 2.457 7 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 7 L C -0.819 176.189 176.870 0.229 0.000 0.979 7 L CA -0.397 54.567 54.840 0.206 0.000 0.857 7 L CB 2.000 44.172 42.059 0.189 0.000 1.213 7 L HN 0.616 nan 8.230 nan 0.000 0.418 8 K N 1.861 122.393 120.400 0.220 0.000 2.182 8 K HA 0.668 4.988 4.320 -0.000 0.000 0.262 8 K C 0.765 177.418 176.600 0.088 0.000 0.957 8 K CA -0.442 55.927 56.287 0.137 0.000 0.842 8 K CB 1.848 34.409 32.500 0.102 0.000 1.099 8 K HN 0.706 nan 8.250 nan 0.000 0.438 9 G N 2.784 111.625 108.800 0.068 0.000 2.273 9 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 9 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 9 G C 0.098 175.012 174.900 0.023 0.000 1.047 9 G CA 0.087 45.212 45.100 0.042 0.000 0.869 9 G HN 0.513 nan 8.290 nan 0.000 0.502 10 M N -0.389 119.243 119.600 0.052 0.000 2.239 10 M HA 0.325 4.804 4.480 -0.000 0.000 0.348 10 M C 1.005 177.173 176.300 -0.221 0.000 1.239 10 M CA 0.706 55.981 55.300 -0.042 0.000 1.114 10 M CB 0.538 33.219 32.600 0.134 0.000 1.641 10 M HN 0.262 nan 8.290 nan 0.000 0.453 11 R N 2.773 122.976 120.500 -0.495 0.000 2.575 11 R HA 0.680 5.019 4.340 -0.000 0.000 0.293 11 R C -1.677 174.269 176.300 -0.590 0.000 0.983 11 R CA -0.520 55.373 56.100 -0.345 0.000 0.887 11 R CB 1.704 31.933 30.300 -0.118 0.000 1.184 11 R HN 0.463 nan 8.270 nan 0.000 0.445 12 F N 0.913 120.963 119.950 0.167 0.000 2.588 12 F HA 0.329 4.856 4.527 -0.000 0.000 0.314 12 F C -0.647 175.298 175.800 0.241 0.000 1.069 12 F CA -1.062 57.047 58.000 0.181 0.000 0.931 12 F CB 1.405 40.475 39.000 0.117 0.000 1.260 12 F HN 0.360 nan 8.300 nan 0.000 0.465 13 Y N 1.369 121.843 120.300 0.291 0.000 2.385 13 Y HA 0.671 5.221 4.550 -0.000 0.000 0.341 13 Y C 0.078 176.048 175.900 0.118 0.000 0.965 13 Y CA -0.427 57.763 58.100 0.150 0.000 1.180 13 Y CB 0.765 39.248 38.460 0.039 0.000 1.139 13 Y HN 0.676 nan 8.280 nan 0.000 0.502 14 G N 3.109 111.889 108.800 -0.034 0.000 3.042 14 G HA2 0.306 4.266 3.960 -0.000 0.000 0.278 14 G HA3 0.306 4.266 3.960 -0.000 0.000 0.278 14 G C -1.509 173.115 174.900 -0.461 0.000 1.371 14 G CA -0.658 44.382 45.100 -0.100 0.000 1.009 14 G HN 0.555 nan 8.290 nan 0.000 0.523 15 Y N -0.007 120.133 120.300 -0.267 0.000 2.706 15 Y HA 0.295 4.844 4.550 -0.000 0.000 0.255 15 Y C 1.121 176.930 175.900 -0.151 0.000 1.163 15 Y CA -0.763 57.252 58.100 -0.141 0.000 1.174 15 Y CB -0.144 38.258 38.460 -0.097 0.000 1.200 15 Y HN 0.342 nan 8.280 nan 0.000 0.544 16 H N 0.483 119.700 119.070 0.244 0.000 2.703 16 H HA 0.553 5.109 4.556 -0.000 0.000 0.377 16 H C 0.830 176.305 175.328 0.245 0.000 1.392 16 H CA 0.775 56.920 56.048 0.162 0.000 1.458 16 H CB 0.757 30.478 29.762 -0.069 0.000 1.529 16 H HN 0.375 nan 8.280 nan 0.000 0.619 17 G N -1.676 107.292 108.800 0.280 0.000 2.453 17 G HA2 0.152 4.112 3.960 -0.000 0.000 0.665 17 G HA3 0.152 4.112 3.960 -0.000 0.000 0.665 17 G C 0.240 175.210 174.900 0.116 0.000 1.411 17 G CA -0.111 45.100 45.100 0.186 0.000 0.889 17 G HN 0.698 nan 8.290 nan 0.000 0.651 18 A N 0.345 123.213 122.820 0.081 0.000 2.167 18 A HA 0.491 4.810 4.320 -0.000 0.000 0.214 18 A C 1.155 178.764 177.584 0.042 0.000 1.151 18 A CA 1.471 53.539 52.037 0.051 0.000 0.735 18 A CB -0.045 18.976 19.000 0.035 0.000 0.802 18 A HN 1.792 nan 8.150 nan 0.000 0.467 19 L N -0.082 121.170 121.223 0.047 0.000 2.289 19 L HA 0.429 4.769 4.340 -0.000 0.000 0.285 19 L C 1.138 178.036 176.870 0.046 0.000 1.049 19 L CA 0.293 55.156 54.840 0.039 0.000 0.804 19 L CB 0.919 42.998 42.059 0.033 0.000 1.195 19 L HN 0.145 nan 8.230 nan 0.000 0.428 20 S N 3.489 119.211 115.700 0.037 0.000 2.383 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 20 S C 1.859 176.488 174.600 0.048 0.000 1.030 20 S CA 1.450 59.673 58.200 0.038 0.000 1.002 20 S CB -0.404 62.812 63.200 0.027 0.000 0.829 20 S HN 0.859 nan 8.310 nan 0.000 0.467 21 A N 1.369 124.216 122.820 0.044 0.000 1.933 21 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 21 A C 2.056 179.681 177.584 0.068 0.000 1.175 21 A CA 1.422 53.489 52.037 0.050 0.000 0.628 21 A CB -0.492 18.530 19.000 0.038 0.000 0.814 21 A HN 0.535 nan 8.150 nan 0.000 0.444 22 E N 0.045 120.284 120.200 0.065 0.000 2.031 22 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 22 E C 1.717 178.396 176.600 0.131 0.000 0.994 22 E CA 1.229 57.672 56.400 0.072 0.000 0.800 22 E CB -0.177 29.563 29.700 0.067 0.000 0.752 22 E HN 0.611 nan 8.360 nan 0.000 0.447 23 N N 0.833 119.616 118.700 0.139 0.000 2.223 23 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 23 N C 1.694 177.345 175.510 0.235 0.000 1.016 23 N CA 0.901 54.064 53.050 0.188 0.000 0.863 23 N CB -0.240 38.308 38.487 0.102 0.000 0.983 23 N HN 0.314 nan 8.380 nan 0.000 0.429 24 E N 0.811 121.106 120.200 0.158 0.000 2.015 24 E HA -0.038 4.311 4.350 -0.000 0.000 0.191 24 E C 1.956 178.707 176.600 0.252 0.000 0.991 24 E CA 0.728 57.207 56.400 0.132 0.000 0.802 24 E CB 0.044 29.793 29.700 0.082 0.000 0.759 24 E HN 0.236 nan 8.360 nan 0.000 0.447 25 I N -0.028 120.690 120.570 0.245 0.000 2.400 25 I HA 0.054 4.224 4.170 -0.000 0.000 0.248 25 I C 1.316 177.624 176.117 0.318 0.000 1.109 25 I CA 0.712 62.169 61.300 0.262 0.000 1.425 25 I CB -0.146 37.939 38.000 0.142 0.000 1.094 25 I HN 0.385 nan 8.210 nan 0.000 0.425 26 G N 1.241 110.112 108.800 0.120 0.000 2.757 26 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.638 26 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.638 26 G C -0.677 173.885 174.900 -0.563 0.000 1.344 26 G CA -0.003 44.855 45.100 -0.402 0.000 0.855 26 G HN 0.563 nan 8.290 nan 0.000 0.537 27 Q N -2.014 117.114 119.800 -1.119 0.000 2.841 27 Q HA 0.651 4.991 4.340 -0.000 0.000 0.309 27 Q C -1.312 174.051 176.000 -1.062 0.000 0.868 27 Q CA -1.201 54.018 55.803 -0.972 0.000 0.760 27 Q CB 1.016 29.380 28.738 -0.624 0.000 1.454 27 Q HN 0.844 nan 8.270 nan 0.000 0.449 28 I N 1.643 121.875 120.570 -0.564 0.000 2.342 28 I HA 0.382 4.551 4.170 -0.000 0.000 0.291 28 I C -0.808 175.115 176.117 -0.324 0.000 1.010 28 I CA -0.339 60.808 61.300 -0.255 0.000 1.308 28 I CB 0.320 38.301 38.000 -0.033 0.000 1.400 28 I HN 0.521 nan 8.210 nan 0.000 0.488 29 F N 5.639 125.594 119.950 0.008 0.000 2.444 29 F HA 0.385 4.912 4.527 -0.000 0.000 0.342 29 F C 0.593 176.450 175.800 0.095 0.000 1.121 29 F CA -0.673 57.363 58.000 0.060 0.000 0.997 29 F CB 1.358 40.422 39.000 0.107 0.000 1.130 29 F HN 0.292 nan 8.300 nan 0.000 0.454 30 K N 3.628 124.157 120.400 0.215 0.000 2.185 30 K HA 0.705 5.025 4.320 -0.000 0.000 0.269 30 K C -1.594 175.108 176.600 0.171 0.000 0.987 30 K CA -0.422 55.951 56.287 0.144 0.000 0.865 30 K CB 1.325 33.870 32.500 0.075 0.000 1.090 30 K HN 0.528 nan 8.250 nan 0.000 0.450 31 V N 3.892 123.912 119.914 0.176 0.000 2.531 31 V HA 0.281 4.401 4.120 -0.000 0.000 0.301 31 V C -1.045 175.135 176.094 0.142 0.000 1.034 31 V CA -1.001 61.404 62.300 0.175 0.000 0.865 31 V CB 1.905 33.881 31.823 0.254 0.000 0.995 31 V HN 0.791 nan 8.190 nan 0.000 0.424 32 D N 3.481 123.946 120.400 0.109 0.000 2.425 32 D HA 0.530 5.169 4.640 -0.000 0.000 0.240 32 D C -0.850 175.509 176.300 0.098 0.000 1.080 32 D CA -0.146 53.914 54.000 0.100 0.000 0.836 32 D CB 2.596 43.435 40.800 0.065 0.000 1.125 32 D HN 0.247 nan 8.370 nan 0.000 0.525 33 V N 2.321 122.309 119.914 0.124 0.000 2.487 33 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 33 V C -0.055 176.120 176.094 0.135 0.000 1.028 33 V CA -0.383 61.983 62.300 0.110 0.000 0.860 33 V CB 2.052 33.938 31.823 0.104 0.000 0.991 33 V HN 0.495 nan 8.190 nan 0.000 0.427 34 T N 6.688 121.307 114.554 0.109 0.000 2.809 34 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 34 T C -0.507 174.246 174.700 0.089 0.000 0.992 34 T CA -0.354 61.822 62.100 0.125 0.000 0.957 34 T CB 0.881 69.807 68.868 0.097 0.000 0.942 34 T HN 0.341 nan 8.240 nan 0.000 0.439 35 L N 2.879 124.154 121.223 0.087 0.000 2.307 35 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 35 L C 0.385 177.287 176.870 0.053 0.000 1.023 35 L CA -1.035 53.838 54.840 0.054 0.000 0.810 35 L CB 1.636 43.708 42.059 0.022 0.000 1.231 35 L HN 0.453 nan 8.230 nan 0.000 0.423 36 K N 3.253 123.680 120.400 0.045 0.000 2.316 36 K HA 0.523 4.842 4.320 -0.000 0.000 0.289 36 K C -1.339 175.281 176.600 0.034 0.000 1.070 36 K CA -0.260 56.052 56.287 0.041 0.000 0.928 36 K CB 0.717 33.239 32.500 0.036 0.000 1.039 36 K HN 0.424 nan 8.250 nan 0.000 0.480 37 V N 3.694 123.626 119.914 0.032 0.000 2.777 37 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 37 V C -0.860 175.247 176.094 0.022 0.000 1.112 37 V CA -1.147 61.167 62.300 0.023 0.000 0.917 37 V CB 1.837 33.666 31.823 0.010 0.000 1.018 37 V HN 0.797 nan 8.190 nan 0.000 0.426 38 D N 3.966 124.378 120.400 0.020 0.000 2.338 38 D HA 0.238 4.878 4.640 -0.000 0.000 0.255 38 D C 0.493 176.800 176.300 0.012 0.000 1.237 38 D CA 0.094 54.104 54.000 0.017 0.000 0.883 38 D CB 1.267 42.077 40.800 0.016 0.000 1.087 38 D HN 0.520 nan 8.370 nan 0.000 0.485 39 L N 2.940 124.170 121.223 0.011 0.000 2.741 39 L HA 0.028 4.368 4.340 -0.000 0.000 0.237 39 L C 2.092 178.964 176.870 0.003 0.000 1.178 39 L CA -0.190 54.652 54.840 0.004 0.000 0.973 39 L CB -0.060 42.002 42.059 0.006 0.000 1.255 39 L HN 0.271 nan 8.230 nan 0.000 0.498 40 S N -1.064 114.640 115.700 0.006 0.000 2.387 40 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 40 S C 1.708 176.309 174.600 0.002 0.000 1.026 40 S CA 0.612 58.815 58.200 0.005 0.000 0.972 40 S CB -0.039 63.165 63.200 0.007 0.000 0.814 40 S HN 0.460 nan 8.310 nan 0.000 0.477 41 E N 1.713 121.914 120.200 0.001 0.000 2.028 41 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 41 E C 2.348 178.945 176.600 -0.005 0.000 0.988 41 E CA 0.996 57.396 56.400 -0.000 0.000 0.799 41 E CB -0.356 29.345 29.700 0.001 0.000 0.755 41 E HN 0.608 nan 8.360 nan 0.000 0.447 42 A N 0.770 123.584 122.820 -0.009 0.000 1.940 42 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 42 A C 2.373 179.946 177.584 -0.017 0.000 1.176 42 A CA 1.892 53.918 52.037 -0.018 0.000 0.631 42 A CB -1.105 17.878 19.000 -0.028 0.000 0.814 42 A HN 0.425 nan 8.150 nan 0.000 0.446 43 G N -0.628 108.165 108.800 -0.011 0.000 2.422 43 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 43 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 43 G C 1.727 176.623 174.900 -0.006 0.000 1.146 43 G CA 1.048 46.143 45.100 -0.008 0.000 0.769 43 G HN 0.608 nan 8.290 nan 0.000 0.547 44 R N 0.418 120.915 120.500 -0.005 0.000 2.055 44 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 44 R C 2.843 179.139 176.300 -0.006 0.000 1.143 44 R CA 2.232 58.330 56.100 -0.004 0.000 0.945 44 R CB -0.888 29.411 30.300 -0.002 0.000 0.841 44 R HN 0.409 nan 8.270 nan 0.000 0.429 45 T N -2.137 112.412 114.554 -0.008 0.000 2.812 45 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 45 T C 0.891 175.583 174.700 -0.014 0.000 1.042 45 T CA 1.399 63.493 62.100 -0.009 0.000 1.140 45 T CB -0.255 68.608 68.868 -0.009 0.000 0.870 45 T HN 0.522 nan 8.240 nan 0.000 0.445 46 D N 0.310 120.699 120.400 -0.019 0.000 3.059 46 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 46 D C -0.526 175.755 176.300 -0.032 0.000 1.079 46 D CA 0.497 54.482 54.000 -0.025 0.000 0.986 46 D CB -1.997 38.791 40.800 -0.020 0.000 1.090 46 D HN 0.525 nan 8.370 nan 0.000 0.428 47 N N 0.324 119.006 118.700 -0.029 0.000 2.419 47 N HA 0.205 4.945 4.740 -0.000 0.000 0.264 47 N C 1.308 176.793 175.510 -0.042 0.000 1.031 47 N CA 0.149 53.181 53.050 -0.029 0.000 0.951 47 N CB 1.665 40.141 38.487 -0.017 0.000 1.101 47 N HN 0.076 nan 8.380 nan 0.000 0.488 48 V N 5.206 125.087 119.914 -0.056 0.000 2.688 48 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 48 V C 1.853 177.921 176.094 -0.044 0.000 1.084 48 V CA 1.325 63.575 62.300 -0.083 0.000 1.103 48 V CB -0.469 31.290 31.823 -0.107 0.000 0.688 48 V HN 0.670 nan 8.190 nan 0.000 0.480 49 I N 0.435 120.995 120.570 -0.016 0.000 3.176 49 I HA -0.024 4.145 4.170 -0.000 0.000 0.275 49 I C 1.248 177.369 176.117 0.007 0.000 1.298 49 I CA 1.186 62.490 61.300 0.006 0.000 1.445 49 I CB -0.390 37.615 38.000 0.009 0.000 1.075 49 I HN 0.335 nan 8.210 nan 0.000 0.482 50 D N -0.315 120.081 120.400 -0.008 0.000 2.388 50 D HA 0.153 4.792 4.640 -0.000 0.000 0.221 50 D C 0.577 176.872 176.300 -0.009 0.000 1.133 50 D CA 0.288 54.285 54.000 -0.004 0.000 0.831 50 D CB 0.407 41.202 40.800 -0.008 0.000 0.962 50 D HN 0.209 nan 8.370 nan 0.000 0.502 51 T N -1.200 113.343 114.554 -0.018 0.000 2.731 51 T HA 0.380 4.729 4.350 -0.000 0.000 0.300 51 T C -1.431 173.247 174.700 -0.037 0.000 1.283 51 T CA -0.514 61.565 62.100 -0.034 0.000 1.005 51 T CB 1.483 70.311 68.868 -0.067 0.000 1.420 51 T HN -0.306 nan 8.240 nan 0.000 0.503 52 V N 2.490 122.358 119.914 -0.077 0.000 2.407 52 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 52 V C 0.206 176.216 176.094 -0.139 0.000 1.037 52 V CA -0.675 61.542 62.300 -0.137 0.000 0.900 52 V CB 0.676 32.330 31.823 -0.282 0.000 0.983 52 V HN 0.937 nan 8.190 nan 0.000 0.459 53 H N 4.545 123.484 119.070 -0.217 0.000 3.017 53 H HA 0.099 4.655 4.556 -0.000 0.000 0.276 53 H C 0.943 176.165 175.328 -0.176 0.000 1.062 53 H CA -0.428 55.466 56.048 -0.256 0.000 1.486 53 H CB 0.414 30.091 29.762 -0.142 0.000 1.507 53 H HN 0.742 nan 8.280 nan 0.000 0.508 54 Y N 2.856 123.203 120.300 0.079 0.000 2.151 54 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 54 Y C 2.279 178.295 175.900 0.194 0.000 1.166 54 Y CA 0.820 58.955 58.100 0.059 0.000 1.163 54 Y CB -1.147 37.285 38.460 -0.048 0.000 0.974 54 Y HN 0.627 nan 8.280 nan 0.000 0.511 55 G N 0.486 109.702 108.800 0.692 0.000 2.476 55 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 55 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 55 G C 1.475 176.531 174.900 0.260 0.000 1.164 55 G CA 1.272 46.653 45.100 0.469 0.000 0.768 55 G HN 0.573 nan 8.290 nan 0.000 0.560 56 E N -0.178 120.065 120.200 0.071 0.000 2.150 56 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 56 E C 2.723 179.417 176.600 0.156 0.000 0.985 56 E CA 0.813 57.242 56.400 0.048 0.000 0.814 56 E CB -0.055 29.650 29.700 0.008 0.000 0.752 56 E HN 0.352 nan 8.360 nan 0.000 0.466 57 V N 0.959 120.961 119.914 0.146 0.000 2.358 57 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 57 V C 1.983 178.187 176.094 0.183 0.000 1.047 57 V CA 1.609 63.984 62.300 0.125 0.000 1.035 57 V CB -0.508 31.349 31.823 0.057 0.000 0.658 57 V HN 0.260 nan 8.190 nan 0.000 0.452 58 F N 1.232 121.255 119.950 0.121 0.000 2.216 58 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 58 F C 2.404 178.289 175.800 0.140 0.000 1.085 58 F CA 1.572 59.666 58.000 0.157 0.000 1.326 58 F CB -0.025 39.075 39.000 0.166 0.000 1.027 58 F HN 0.113 nan 8.300 nan 0.000 0.497 59 E N 0.434 120.773 120.200 0.230 0.000 2.152 59 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 59 E C 2.103 178.680 176.600 -0.038 0.000 0.983 59 E CA 0.918 57.379 56.400 0.102 0.000 0.818 59 E CB -0.313 29.473 29.700 0.143 0.000 0.758 59 E HN 0.532 nan 8.360 nan 0.000 0.467 60 E N 0.484 120.678 120.200 -0.010 0.000 2.046 60 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 60 E C 2.390 178.901 176.600 -0.147 0.000 0.982 60 E CA 0.470 56.844 56.400 -0.043 0.000 0.800 60 E CB -0.325 29.396 29.700 0.036 0.000 0.756 60 E HN 0.075 nan 8.360 nan 0.000 0.449 61 V N 1.975 121.782 119.914 -0.177 0.000 2.295 61 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 61 V C 2.579 178.313 176.094 -0.601 0.000 1.049 61 V CA 2.079 64.202 62.300 -0.295 0.000 1.024 61 V CB -0.507 31.206 31.823 -0.184 0.000 0.648 61 V HN 0.239 nan 8.190 nan 0.000 0.447 62 K N 0.964 120.945 120.400 -0.699 0.000 2.009 62 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 62 K C 2.417 178.707 176.600 -0.518 0.000 1.049 62 K CA 2.135 57.906 56.287 -0.860 0.000 0.929 62 K CB -0.431 31.779 32.500 -0.482 0.000 0.714 62 K HN 0.564 nan 8.250 nan 0.000 0.440 63 S N 0.239 115.763 115.700 -0.293 0.000 2.419 63 S HA -0.145 4.324 4.470 -0.000 0.000 0.235 63 S C 1.906 176.391 174.600 -0.190 0.000 1.019 63 S CA 1.390 59.484 58.200 -0.176 0.000 0.982 63 S CB -0.473 62.663 63.200 -0.108 0.000 0.789 63 S HN 0.424 nan 8.310 nan 0.000 0.490 64 I N 0.093 120.504 120.570 -0.265 0.000 2.703 64 I HA 0.042 4.212 4.170 -0.000 0.000 0.259 64 I C 2.357 178.292 176.117 -0.304 0.000 1.151 64 I CA 0.545 61.695 61.300 -0.250 0.000 1.470 64 I CB -0.200 37.643 38.000 -0.262 0.000 1.112 64 I HN 0.276 nan 8.210 nan 0.000 0.437 65 M N 0.089 119.408 119.600 -0.469 0.000 2.349 65 M HA -0.052 4.428 4.480 -0.000 0.000 0.266 65 M C 1.393 177.593 176.300 -0.166 0.000 1.076 65 M CA 1.510 56.525 55.300 -0.476 0.000 1.126 65 M CB -0.787 31.267 32.600 -0.911 0.000 1.392 65 M HN 0.185 nan 8.290 nan 0.000 0.440 66 E N -0.361 119.726 120.200 -0.189 0.000 2.501 66 E HA 0.252 4.602 4.350 -0.000 0.000 0.200 66 E C 1.008 177.625 176.600 0.028 0.000 1.016 66 E CA -0.346 56.053 56.400 -0.002 0.000 0.921 66 E CB 0.480 30.195 29.700 0.025 0.000 1.034 66 E HN 0.380 nan 8.360 nan 0.000 0.468 67 G N 1.202 110.009 108.800 0.011 0.000 2.782 67 G HA2 0.099 4.059 3.960 -0.000 0.000 0.201 67 G HA3 0.099 4.059 3.960 -0.000 0.000 0.201 67 G C -0.415 174.523 174.900 0.063 0.000 1.374 67 G CA -0.639 44.474 45.100 0.022 0.000 1.039 67 G HN 0.043 nan 8.290 nan 0.000 0.576 68 K N 0.540 120.970 120.400 0.050 0.000 2.504 68 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 68 K C 0.347 177.021 176.600 0.124 0.000 1.025 68 K CA 0.029 56.352 56.287 0.060 0.000 1.093 68 K CB 0.024 32.552 32.500 0.047 0.000 0.873 68 K HN 0.439 nan 8.250 nan 0.000 0.483 69 A N 4.250 127.105 122.820 0.058 0.000 2.488 69 A HA 0.302 4.622 4.320 -0.000 0.000 0.249 69 A C 0.117 177.822 177.584 0.201 0.000 1.083 69 A CA -0.338 51.737 52.037 0.064 0.000 0.768 69 A CB 0.175 19.161 19.000 -0.022 0.000 1.017 69 A HN 0.671 nan 8.150 nan 0.000 0.496 70 V N 0.730 120.864 119.914 0.368 0.000 3.182 70 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 70 V C 0.662 176.862 176.094 0.177 0.000 1.221 70 V CA -0.808 61.623 62.300 0.220 0.000 1.060 70 V CB 1.479 33.464 31.823 0.270 0.000 1.164 70 V HN 0.779 nan 8.190 nan 0.000 0.466 71 N N -0.018 118.741 118.700 0.098 0.000 2.258 71 N HA 0.239 4.979 4.740 -0.000 0.000 0.183 71 N C 0.438 176.003 175.510 0.092 0.000 1.029 71 N CA 0.793 53.892 53.050 0.082 0.000 0.857 71 N CB -0.158 38.345 38.487 0.027 0.000 1.008 71 N HN 0.565 nan 8.380 nan 0.000 0.433 72 L N 1.350 122.616 121.223 0.072 0.000 2.360 72 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 72 L C 1.624 178.522 176.870 0.047 0.000 1.057 72 L CA -0.427 54.454 54.840 0.067 0.000 0.803 72 L CB 1.532 43.623 42.059 0.052 0.000 1.207 72 L HN -0.035 nan 8.230 nan 0.000 0.445 73 L N 0.555 121.801 121.223 0.039 0.000 2.240 73 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 73 L C 1.990 178.849 176.870 -0.019 0.000 1.106 73 L CA 0.878 55.718 54.840 0.000 0.000 0.793 73 L CB -0.133 41.958 42.059 0.054 0.000 0.927 73 L HN 0.724 nan 8.230 nan 0.000 0.446 74 E N -0.730 119.480 120.200 0.016 0.000 2.110 74 E HA -0.252 4.097 4.350 -0.000 0.000 0.193 74 E C 2.005 178.623 176.600 0.031 0.000 0.988 74 E CA 1.028 57.440 56.400 0.020 0.000 0.804 74 E CB -0.113 29.606 29.700 0.032 0.000 0.745 74 E HN 0.383 nan 8.360 nan 0.000 0.458 75 H N -0.230 118.802 119.070 -0.063 0.000 2.395 75 H HA 0.090 4.646 4.556 -0.000 0.000 0.299 75 H C 1.674 176.934 175.328 -0.112 0.000 1.070 75 H CA 1.115 57.119 56.048 -0.072 0.000 1.356 75 H CB -0.002 29.723 29.762 -0.062 0.000 1.401 75 H HN 0.096 nan 8.280 nan 0.000 0.524 76 L N -0.670 120.418 121.223 -0.225 0.000 2.109 76 L HA -0.015 4.324 4.340 -0.000 0.000 0.207 76 L C 2.636 179.353 176.870 -0.254 0.000 1.086 76 L CA 0.933 55.568 54.840 -0.342 0.000 0.760 76 L CB -0.409 41.389 42.059 -0.435 0.000 0.910 76 L HN 0.357 nan 8.230 nan 0.000 0.437 77 A N -0.447 122.276 122.820 -0.162 0.000 1.970 77 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 77 A C 2.149 179.673 177.584 -0.100 0.000 1.170 77 A CA 1.378 53.351 52.037 -0.106 0.000 0.645 77 A CB -0.268 18.699 19.000 -0.055 0.000 0.816 77 A HN 0.334 nan 8.150 nan 0.000 0.447 78 E N 0.111 120.245 120.200 -0.111 0.000 2.208 78 E HA -0.077 4.272 4.350 -0.000 0.000 0.193 78 E C 2.116 178.639 176.600 -0.127 0.000 0.988 78 E CA 1.017 57.363 56.400 -0.091 0.000 0.828 78 E CB -0.111 29.556 29.700 -0.055 0.000 0.763 78 E HN 0.577 nan 8.360 nan 0.000 0.478 79 R N -0.457 119.915 120.500 -0.213 0.000 2.127 79 R HA 0.104 4.444 4.340 -0.000 0.000 0.217 79 R C 2.237 178.450 176.300 -0.144 0.000 1.074 79 R CA 1.014 56.989 56.100 -0.208 0.000 0.991 79 R CB -0.074 30.040 30.300 -0.309 0.000 0.895 79 R HN 0.265 nan 8.270 nan 0.000 0.450 80 I N 0.468 120.954 120.570 -0.140 0.000 2.233 80 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 80 I C 2.584 178.674 176.117 -0.046 0.000 1.093 80 I CA 1.041 62.282 61.300 -0.098 0.000 1.380 80 I CB -0.368 37.571 38.000 -0.102 0.000 1.067 80 I HN 0.128 nan 8.210 nan 0.000 0.413 81 A N 1.002 123.798 122.820 -0.041 0.000 1.883 81 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 81 A C 2.189 179.771 177.584 -0.004 0.000 1.186 81 A CA 2.313 54.343 52.037 -0.011 0.000 0.624 81 A CB -1.134 17.859 19.000 -0.012 0.000 0.822 81 A HN 0.565 nan 8.150 nan 0.000 0.444 82 N N -0.547 118.138 118.700 -0.024 0.000 2.166 82 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 82 N C 2.005 177.505 175.510 -0.016 0.000 1.019 82 N CA 1.696 54.733 53.050 -0.021 0.000 0.856 82 N CB -0.151 38.314 38.487 -0.037 0.000 0.993 82 N HN 0.451 nan 8.380 nan 0.000 0.426 83 R N 0.848 121.333 120.500 -0.024 0.000 2.092 83 R HA 0.086 4.426 4.340 -0.000 0.000 0.231 83 R C 2.169 178.488 176.300 0.031 0.000 1.119 83 R CA 0.968 57.058 56.100 -0.018 0.000 0.970 83 R CB -0.333 29.945 30.300 -0.036 0.000 0.864 83 R HN 0.298 nan 8.270 nan 0.000 0.440 84 I N 0.589 121.206 120.570 0.077 0.000 2.333 84 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 84 I C 1.486 177.731 176.117 0.213 0.000 1.106 84 I CA 0.813 62.235 61.300 0.202 0.000 1.411 84 I CB -0.300 37.787 38.000 0.146 0.000 1.082 84 I HN 0.204 nan 8.210 nan 0.000 0.420 85 N N 0.400 119.162 118.700 0.103 0.000 2.223 85 N HA -0.123 4.616 4.740 -0.000 0.000 0.185 85 N C 1.999 177.535 175.510 0.045 0.000 1.016 85 N CA 1.225 54.323 53.050 0.080 0.000 0.863 85 N CB -0.202 38.310 38.487 0.042 0.000 0.983 85 N HN 0.164 nan 8.380 nan 0.000 0.429 86 S N 0.862 116.566 115.700 0.006 0.000 2.383 86 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 86 S C 1.708 176.243 174.600 -0.109 0.000 1.026 86 S CA 0.931 59.106 58.200 -0.041 0.000 0.981 86 S CB 0.007 63.178 63.200 -0.048 0.000 0.818 86 S HN 0.459 nan 8.310 nan 0.000 0.472 87 Q N -0.991 118.688 119.800 -0.201 0.000 2.402 87 Q HA 0.116 4.456 4.340 -0.000 0.000 0.206 87 Q C -0.720 174.866 176.000 -0.690 0.000 0.919 87 Q CA 0.472 55.984 55.803 -0.485 0.000 0.923 87 Q CB 0.350 28.688 28.738 -0.667 0.000 1.048 87 Q HN 0.525 nan 8.270 nan 0.000 0.515 88 Y N 0.154 120.455 120.300 0.001 0.000 2.326 88 Y HA 0.240 4.790 4.550 -0.000 0.000 0.331 88 Y C 0.720 176.623 175.900 0.006 0.000 0.962 88 Y CA -0.967 57.137 58.100 0.006 0.000 1.167 88 Y CB 0.743 39.211 38.460 0.014 0.000 1.148 88 Y HN -0.050 nan 8.280 nan 0.000 0.463 89 N N 2.135 120.903 118.700 0.113 0.000 2.416 89 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 89 N C 1.382 176.940 175.510 0.080 0.000 1.036 89 N CA 0.534 53.626 53.050 0.070 0.000 0.901 89 N CB 0.253 38.763 38.487 0.037 0.000 0.976 89 N HN 0.702 nan 8.380 nan 0.000 0.444 90 R N 0.174 120.738 120.500 0.106 0.000 2.235 90 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 90 R C 0.213 176.552 176.300 0.066 0.000 1.059 90 R CA 0.191 56.336 56.100 0.075 0.000 0.997 90 R CB 0.262 30.604 30.300 0.071 0.000 0.884 90 R HN -0.016 nan 8.270 nan 0.000 0.462 91 V N 2.311 122.279 119.914 0.091 0.000 2.387 91 V HA 0.010 4.130 4.120 -0.000 0.000 0.260 91 V C 1.236 177.365 176.094 0.059 0.000 1.054 91 V CA 0.301 62.642 62.300 0.069 0.000 0.967 91 V CB 1.010 32.888 31.823 0.092 0.000 1.036 91 V HN 0.276 nan 8.190 nan 0.000 0.481 92 M N 2.624 122.250 119.600 0.043 0.000 2.319 92 M HA 0.113 4.592 4.480 -0.000 0.000 0.265 92 M C 0.767 177.087 176.300 0.034 0.000 1.068 92 M CA 1.265 56.587 55.300 0.036 0.000 1.118 92 M CB 0.178 32.796 32.600 0.030 0.000 1.395 92 M HN 0.752 nan 8.290 nan 0.000 0.435 93 E N -0.399 119.823 120.200 0.036 0.000 2.378 93 E HA 0.242 4.592 4.350 -0.000 0.000 0.283 93 E C -1.566 175.056 176.600 0.037 0.000 0.979 93 E CA -0.503 55.917 56.400 0.033 0.000 0.795 93 E CB 1.848 31.564 29.700 0.027 0.000 1.221 93 E HN -0.126 nan 8.360 nan 0.000 0.428 94 T N 3.477 118.052 114.554 0.035 0.000 2.792 94 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 94 T C -0.821 173.897 174.700 0.030 0.000 0.990 94 T CA -0.681 61.441 62.100 0.036 0.000 0.960 94 T CB 1.222 70.113 68.868 0.039 0.000 0.939 94 T HN 0.360 nan 8.240 nan 0.000 0.439 95 K N 3.169 123.590 120.400 0.035 0.000 2.265 95 K HA 0.624 4.944 4.320 -0.000 0.000 0.267 95 K C -1.356 175.264 176.600 0.033 0.000 0.994 95 K CA -0.603 55.703 56.287 0.031 0.000 0.860 95 K CB 0.842 33.362 32.500 0.032 0.000 1.099 95 K HN 0.358 nan 8.250 nan 0.000 0.448 96 V N 4.996 124.923 119.914 0.022 0.000 2.444 96 V HA 0.437 4.557 4.120 -0.000 0.000 0.294 96 V C -0.464 175.643 176.094 0.021 0.000 1.022 96 V CA -0.895 61.418 62.300 0.021 0.000 0.850 96 V CB 1.408 33.231 31.823 0.001 0.000 0.992 96 V HN 0.756 nan 8.190 nan 0.000 0.426 97 R N 4.930 125.450 120.500 0.034 0.000 2.393 97 R HA 0.736 5.076 4.340 -0.000 0.000 0.315 97 R C -1.411 174.920 176.300 0.052 0.000 0.952 97 R CA -0.497 55.625 56.100 0.036 0.000 0.842 97 R CB 1.190 31.512 30.300 0.036 0.000 1.163 97 R HN 0.735 nan 8.270 nan 0.000 0.450 98 I N 2.949 123.550 120.570 0.052 0.000 2.474 98 I HA 0.366 4.536 4.170 -0.000 0.000 0.294 98 I C -0.461 175.711 176.117 0.092 0.000 1.005 98 I CA -0.798 60.554 61.300 0.086 0.000 1.113 98 I CB 2.520 40.563 38.000 0.072 0.000 1.289 98 I HN 0.537 nan 8.210 nan 0.000 0.436 99 T N 4.842 119.465 114.554 0.115 0.000 2.881 99 T HA 0.327 4.677 4.350 -0.000 0.000 0.290 99 T C -0.431 174.307 174.700 0.063 0.000 1.000 99 T CA -0.798 61.348 62.100 0.076 0.000 0.978 99 T CB 1.734 70.635 68.868 0.055 0.000 0.997 99 T HN 0.412 nan 8.240 nan 0.000 0.443 100 K N 2.475 122.883 120.400 0.013 0.000 2.356 100 K HA 0.224 4.544 4.320 -0.000 0.000 0.243 100 K C 0.859 177.440 176.600 -0.031 0.000 1.072 100 K CA -0.251 55.987 56.287 -0.081 0.000 1.014 100 K CB 0.578 33.023 32.500 -0.092 0.000 1.523 100 K HN 0.623 nan 8.250 nan 0.000 0.455 101 E N 0.908 121.097 120.200 -0.018 0.000 2.338 101 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 101 E C -0.001 176.658 176.600 0.099 0.000 1.007 101 E CA 0.728 57.159 56.400 0.052 0.000 0.849 101 E CB 0.193 29.906 29.700 0.023 0.000 0.774 101 E HN 0.381 nan 8.360 nan 0.000 0.506 102 N N 1.161 119.873 118.700 0.021 0.000 2.672 102 N HA 0.154 4.894 4.740 -0.000 0.000 0.295 102 N C -2.600 172.914 175.510 0.008 0.000 1.924 102 N CA -0.671 52.402 53.050 0.039 0.000 0.851 102 N CB 1.421 39.889 38.487 -0.031 0.000 1.281 102 N HN 0.101 nan 8.380 nan 0.000 0.494 103 P HA 0.308 nan 4.420 nan 0.000 0.275 103 P C -2.464 174.859 177.300 0.037 0.000 1.266 103 P CA -0.974 62.120 63.100 -0.011 0.000 0.793 103 P CB 0.276 31.945 31.700 -0.053 0.000 1.074 104 P HA 0.274 nan 4.420 nan 0.000 0.261 104 P C -0.343 176.977 177.300 0.032 0.000 1.650 104 P CA 0.434 63.546 63.100 0.020 0.000 0.846 104 P CB -0.668 31.038 31.700 0.009 0.000 1.758 105 I N 1.607 122.222 120.570 0.075 0.000 2.328 105 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 105 I C -2.010 174.201 176.117 0.158 0.000 1.012 105 I CA -2.702 58.648 61.300 0.084 0.000 1.195 105 I CB 1.425 39.414 38.000 -0.018 0.000 1.350 105 I HN -0.199 nan 8.210 nan 0.000 0.464 106 P HA 0.213 nan 4.420 nan 0.000 0.263 106 P C 0.077 177.385 177.300 0.014 0.000 1.276 106 P CA 0.183 63.292 63.100 0.014 0.000 0.986 106 P CB 0.295 31.998 31.700 0.004 0.000 1.105 107 G N 1.904 110.653 108.800 -0.085 0.000 2.322 107 G HA2 0.245 4.205 3.960 -0.000 0.000 0.295 107 G HA3 0.245 4.205 3.960 -0.000 0.000 0.295 107 G C -2.051 172.497 174.900 -0.585 0.000 1.369 107 G CA -0.747 44.249 45.100 -0.173 0.000 0.821 107 G HN 0.403 nan 8.290 nan 0.000 0.536 108 H N -0.027 118.959 119.070 -0.141 0.000 2.595 108 H HA 0.665 5.220 4.556 -0.000 0.000 0.313 108 H C -0.683 174.539 175.328 -0.176 0.000 1.023 108 H CA -0.326 55.560 56.048 -0.270 0.000 1.218 108 H CB 1.071 30.762 29.762 -0.119 0.000 1.403 108 H HN 0.674 nan 8.280 nan 0.000 0.477 109 Y N -0.850 119.486 120.300 0.061 0.000 2.656 109 Y HA 0.316 4.866 4.550 -0.000 0.000 0.334 109 Y C -0.256 175.656 175.900 0.020 0.000 1.179 109 Y CA -1.409 56.712 58.100 0.033 0.000 1.050 109 Y CB 0.646 39.111 38.460 0.009 0.000 1.308 109 Y HN 0.246 nan 8.280 nan 0.000 0.456 110 D N 0.533 121.061 120.400 0.215 0.000 2.289 110 D HA 0.384 5.024 4.640 -0.000 0.000 0.207 110 D C 0.643 177.059 176.300 0.194 0.000 0.966 110 D CA 1.753 55.833 54.000 0.133 0.000 0.868 110 D CB 0.666 41.515 40.800 0.083 0.000 0.943 110 D HN 0.993 nan 8.370 nan 0.000 0.514 111 G N -0.602 108.379 108.800 0.303 0.000 2.339 111 G HA2 0.374 4.334 3.960 -0.000 0.000 0.302 111 G HA3 0.374 4.334 3.960 -0.000 0.000 0.302 111 G C -1.494 173.417 174.900 0.019 0.000 1.425 111 G CA -0.334 44.877 45.100 0.184 0.000 0.899 111 G HN 0.203 nan 8.290 nan 0.000 0.619 112 V N -2.007 117.873 119.914 -0.057 0.000 3.007 112 V HA 1.090 5.209 4.120 -0.000 0.000 0.311 112 V C 0.407 176.479 176.094 -0.037 0.000 1.120 112 V CA 0.310 62.551 62.300 -0.099 0.000 0.980 112 V CB 1.393 33.093 31.823 -0.204 0.000 1.033 112 V HN 2.659 nan 8.190 nan 0.000 0.429 113 G N 1.974 110.761 108.800 -0.023 0.000 2.427 113 G HA2 0.720 4.679 3.960 -0.000 0.000 0.306 113 G HA3 0.720 4.679 3.960 -0.000 0.000 0.306 113 G C -1.700 173.204 174.900 0.006 0.000 1.280 113 G CA -0.049 45.055 45.100 0.008 0.000 0.837 113 G HN 1.905 nan 8.290 nan 0.000 0.482 114 I N -2.853 117.728 120.570 0.017 0.000 3.095 114 I HA 0.926 5.096 4.170 -0.000 0.000 0.310 114 I C -0.922 175.204 176.117 0.014 0.000 1.196 114 I CA -1.116 60.191 61.300 0.012 0.000 0.985 114 I CB 2.645 40.652 38.000 0.011 0.000 1.250 114 I HN 0.707 nan 8.210 nan 0.000 0.446 115 E N 3.665 123.871 120.200 0.010 0.000 2.290 115 E HA 0.724 5.073 4.350 -0.000 0.000 0.274 115 E C -1.671 174.934 176.600 0.008 0.000 0.889 115 E CA -0.835 55.572 56.400 0.011 0.000 0.760 115 E CB 2.492 32.199 29.700 0.011 0.000 1.206 115 E HN 0.805 nan 8.360 nan 0.000 0.419 116 I N 0.446 121.021 120.570 0.007 0.000 2.785 116 I HA 0.741 4.910 4.170 -0.000 0.000 0.302 116 I C -1.404 174.718 176.117 0.008 0.000 1.069 116 I CA -1.021 60.282 61.300 0.005 0.000 1.045 116 I CB 2.169 40.169 38.000 0.000 0.000 1.236 116 I HN 0.222 nan 8.210 nan 0.000 0.429 117 V N 4.472 124.391 119.914 0.009 0.000 2.531 117 V HA 0.641 4.760 4.120 -0.000 0.000 0.301 117 V C -0.476 175.625 176.094 0.011 0.000 1.034 117 V CA -0.538 61.770 62.300 0.012 0.000 0.865 117 V CB 1.773 33.604 31.823 0.013 0.000 0.995 117 V HN 0.694 nan 8.190 nan 0.000 0.424 118 R N 3.196 123.703 120.500 0.013 0.000 2.483 118 R HA 0.364 4.704 4.340 -0.000 0.000 0.303 118 R C -0.235 176.075 176.300 0.017 0.000 0.987 118 R CA -0.577 55.531 56.100 0.012 0.000 0.881 118 R CB 2.398 32.703 30.300 0.009 0.000 1.177 118 R HN 1.021 nan 8.270 nan 0.000 0.451 119 E N 2.042 122.252 120.200 0.016 0.000 2.366 119 E HA 0.082 4.432 4.350 -0.000 0.000 0.266 119 E C -0.414 176.197 176.600 0.019 0.000 1.051 119 E CA -0.624 55.788 56.400 0.018 0.000 0.884 119 E CB 0.795 30.505 29.700 0.016 0.000 1.006 119 E HN 0.166 nan 8.360 nan 0.000 0.417 120 N N 2.740 121.455 118.700 0.024 0.000 2.430 120 N HA 0.093 4.833 4.740 -0.000 0.000 0.265 120 N C -1.065 174.456 175.510 0.019 0.000 1.100 120 N CA -0.104 52.961 53.050 0.026 0.000 0.961 120 N CB 0.764 39.273 38.487 0.038 0.000 1.075 120 N HN 0.420 nan 8.380 nan 0.000 0.478 121 K N 0.000 120.408 120.400 0.014 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.293 56.287 0.010 0.000 0.838 121 K CB 0.000 32.504 32.500 0.006 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543