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 1b4u_1_A DATA FIRST_RESID 8 DATA SEQUENCE IDVHAYLAEF DDIPGTRVFT AQRARKGYNL NQFAMSLMKA ENRERFKADE DATA SEQUENCE SAYLDEWNLT PAAKAAVLAR DYNAMIDEGG NVYFLSKLFS TDGKSFQFAA DATA SEQUENCE GSMTGMTQEE YAQMMIDGGR SPAGVRSIKG GY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.103 176.117 -0.023 0.000 1.063 8 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 8 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 9 D N 2.233 122.636 120.400 0.005 0.000 2.365 9 D HA 0.131 4.771 4.640 -0.000 0.000 0.237 9 D C 1.025 177.333 176.300 0.013 0.000 1.190 9 D CA 0.324 54.342 54.000 0.030 0.000 0.867 9 D CB 1.898 42.737 40.800 0.064 0.000 1.050 9 D HN 0.093 nan 8.370 nan 0.000 0.491 10 V N 5.214 125.084 119.914 -0.074 0.000 2.392 10 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 10 V C 1.388 177.434 176.094 -0.081 0.000 1.059 10 V CA 2.038 64.266 62.300 -0.121 0.000 1.051 10 V CB -0.471 31.199 31.823 -0.256 0.000 0.658 10 V HN 0.654 nan 8.190 nan 0.000 0.455 11 H N 0.415 119.511 119.070 0.042 0.000 2.299 11 H HA 0.067 4.622 4.556 -0.000 0.000 0.302 11 H C 2.367 177.693 175.328 -0.003 0.000 1.078 11 H CA 1.843 57.904 56.048 0.022 0.000 1.323 11 H CB -0.502 29.266 29.762 0.009 0.000 1.381 11 H HN 0.536 nan 8.280 nan 0.000 0.498 12 A N 0.551 123.448 122.820 0.127 0.000 1.908 12 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 12 A C 2.171 179.737 177.584 -0.030 0.000 1.181 12 A CA 1.771 53.831 52.037 0.038 0.000 0.627 12 A CB -1.124 17.902 19.000 0.044 0.000 0.818 12 A HN 0.624 nan 8.150 nan 0.000 0.445 13 Y N 0.471 120.687 120.300 -0.140 0.000 2.165 13 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 13 Y C 1.825 177.430 175.900 -0.492 0.000 1.155 13 Y CA 2.001 59.947 58.100 -0.256 0.000 1.164 13 Y CB -0.238 38.122 38.460 -0.167 0.000 0.978 13 Y HN 0.213 nan 8.280 nan 0.000 0.513 14 L N -0.328 120.714 121.223 -0.303 0.000 2.240 14 L HA -0.061 4.278 4.340 -0.000 0.000 0.211 14 L C 2.735 179.385 176.870 -0.366 0.000 1.106 14 L CA 0.811 55.408 54.840 -0.405 0.000 0.793 14 L CB -0.755 41.295 42.059 -0.015 0.000 0.927 14 L HN 0.320 nan 8.230 nan 0.000 0.446 15 A N 0.370 123.058 122.820 -0.220 0.000 1.969 15 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 15 A C 2.111 179.601 177.584 -0.158 0.000 1.169 15 A CA 1.208 53.174 52.037 -0.118 0.000 0.635 15 A CB -0.312 18.657 19.000 -0.051 0.000 0.810 15 A HN 0.508 nan 8.150 nan 0.000 0.445 16 E N -0.633 119.393 120.200 -0.289 0.000 2.204 16 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 16 E C 1.306 177.846 176.600 -0.100 0.000 0.989 16 E CA 0.912 57.193 56.400 -0.197 0.000 0.824 16 E CB -0.378 29.196 29.700 -0.209 0.000 0.756 16 E HN 0.621 nan 8.360 nan 0.000 0.477 17 F N 2.103 121.989 119.950 -0.107 0.000 2.250 17 F HA -0.135 4.392 4.527 -0.000 0.000 0.301 17 F C 1.707 177.479 175.800 -0.046 0.000 1.077 17 F CA 0.774 58.722 58.000 -0.086 0.000 1.348 17 F CB -0.519 38.421 39.000 -0.100 0.000 1.040 17 F HN -0.042 nan 8.300 nan 0.000 0.509 18 D N -0.441 120.035 120.400 0.127 0.000 2.312 18 D HA -0.144 4.496 4.640 -0.000 0.000 0.211 18 D C 1.584 177.907 176.300 0.039 0.000 0.964 18 D CA 0.982 55.025 54.000 0.072 0.000 0.877 18 D CB -0.326 40.499 40.800 0.042 0.000 0.924 18 D HN 0.302 nan 8.370 nan 0.000 0.515 19 D N -0.345 120.073 120.400 0.029 0.000 2.340 19 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 19 D C 0.100 176.395 176.300 -0.010 0.000 1.039 19 D CA -0.021 53.977 54.000 -0.003 0.000 0.866 19 D CB 0.146 40.937 40.800 -0.015 0.000 0.913 19 D HN 0.101 nan 8.370 nan 0.000 0.523 20 I N 2.110 122.694 120.570 0.023 0.000 2.325 20 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 20 I C -1.969 174.148 176.117 -0.001 0.000 1.019 20 I CA -2.163 59.145 61.300 0.012 0.000 1.302 20 I CB 1.203 39.226 38.000 0.037 0.000 1.401 20 I HN -0.135 nan 8.210 nan 0.000 0.485 21 P HA 0.080 nan 4.420 nan 0.000 0.268 21 P C 0.755 178.052 177.300 -0.005 0.000 1.204 21 P CA 0.311 63.401 63.100 -0.017 0.000 0.768 21 P CB 0.743 32.425 31.700 -0.030 0.000 0.842 22 G N 1.473 110.272 108.800 -0.001 0.000 2.160 22 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 22 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 22 G C -0.047 174.854 174.900 0.003 0.000 1.008 22 G CA 0.242 45.343 45.100 0.001 0.000 0.724 22 G HN 0.681 nan 8.290 nan 0.000 0.514 23 T N -0.499 114.059 114.554 0.006 0.000 2.921 23 T HA 0.635 4.985 4.350 -0.000 0.000 0.297 23 T C -0.207 174.499 174.700 0.009 0.000 1.013 23 T CA -0.712 61.389 62.100 0.002 0.000 0.990 23 T CB 1.631 70.497 68.868 -0.003 0.000 1.023 23 T HN 0.353 nan 8.240 nan 0.000 0.447 24 R N 1.964 122.472 120.500 0.013 0.000 2.320 24 R HA 0.553 4.893 4.340 -0.000 0.000 0.319 24 R C -0.650 175.665 176.300 0.024 0.000 0.969 24 R CA -0.567 55.552 56.100 0.031 0.000 0.857 24 R CB 1.181 31.513 30.300 0.053 0.000 1.160 24 R HN 0.387 nan 8.270 nan 0.000 0.491 25 V N 4.083 123.976 119.914 -0.035 0.000 2.555 25 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 25 V C 0.355 176.466 176.094 0.028 0.000 1.044 25 V CA -0.120 62.108 62.300 -0.120 0.000 1.026 25 V CB 0.344 31.850 31.823 -0.528 0.000 0.981 25 V HN 0.570 nan 8.190 nan 0.000 0.480 26 F N 5.910 125.816 119.950 -0.072 0.000 2.677 26 F HA 0.178 4.705 4.527 -0.000 0.000 0.358 26 F C 1.207 177.024 175.800 0.028 0.000 1.266 26 F CA -0.585 57.419 58.000 0.006 0.000 1.262 26 F CB -0.605 38.429 39.000 0.058 0.000 1.684 26 F HN 0.690 nan 8.300 nan 0.000 0.671 27 T N 0.159 114.638 114.554 -0.125 0.000 2.874 27 T HA 0.534 4.884 4.350 -0.000 0.000 0.281 27 T C 1.563 176.113 174.700 -0.251 0.000 0.994 27 T CA -0.362 61.685 62.100 -0.089 0.000 1.015 27 T CB 1.464 70.365 68.868 0.055 0.000 1.028 27 T HN 0.423 nan 8.240 nan 0.000 0.523 28 A N 0.618 123.353 122.820 -0.142 0.000 1.909 28 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 28 A C 2.387 179.892 177.584 -0.133 0.000 1.223 28 A CA 2.587 54.543 52.037 -0.135 0.000 0.658 28 A CB -1.460 17.513 19.000 -0.045 0.000 0.831 28 A HN 1.017 nan 8.150 nan 0.000 0.462 29 Q N -0.717 119.037 119.800 -0.077 0.000 2.084 29 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 29 Q C 2.261 178.224 176.000 -0.062 0.000 0.978 29 Q CA 1.657 57.434 55.803 -0.043 0.000 0.844 29 Q CB -0.151 28.585 28.738 -0.002 0.000 0.898 29 Q HN 0.742 nan 8.270 nan 0.000 0.426 30 R N -0.234 120.201 120.500 -0.108 0.000 2.115 30 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 30 R C 2.319 178.527 176.300 -0.154 0.000 1.100 30 R CA 0.918 56.974 56.100 -0.074 0.000 0.980 30 R CB -0.242 30.061 30.300 0.006 0.000 0.875 30 R HN 0.290 nan 8.270 nan 0.000 0.445 31 A N 1.355 123.903 122.820 -0.452 0.000 1.930 31 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 31 A C 2.068 179.631 177.584 -0.036 0.000 1.175 31 A CA 1.006 52.791 52.037 -0.420 0.000 0.627 31 A CB -0.219 18.459 19.000 -0.537 0.000 0.815 31 A HN 0.189 nan 8.150 nan 0.000 0.443 32 R N -0.513 119.960 120.500 -0.045 0.000 2.090 32 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 32 R C 2.286 178.624 176.300 0.062 0.000 1.110 32 R CA 1.346 57.456 56.100 0.017 0.000 0.973 32 R CB -0.230 30.058 30.300 -0.020 0.000 0.869 32 R HN 0.523 nan 8.270 nan 0.000 0.440 33 K N 0.219 120.646 120.400 0.045 0.000 2.097 33 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 33 K C 1.619 178.282 176.600 0.105 0.000 1.049 33 K CA 1.585 57.913 56.287 0.067 0.000 0.933 33 K CB -0.083 32.449 32.500 0.053 0.000 0.717 33 K HN 0.289 nan 8.250 nan 0.000 0.442 34 G N -0.642 108.237 108.800 0.130 0.000 3.189 34 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.225 34 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.225 34 G C 0.848 175.810 174.900 0.104 0.000 1.159 34 G CA -0.263 44.911 45.100 0.124 0.000 0.763 34 G HN 0.364 nan 8.290 nan 0.000 0.549 35 Y N 2.004 122.319 120.300 0.025 0.000 2.114 35 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 35 Y C 2.389 178.312 175.900 0.039 0.000 1.165 35 Y CA 2.268 60.375 58.100 0.011 0.000 1.148 35 Y CB -0.041 38.435 38.460 0.028 0.000 0.972 35 Y HN 0.188 nan 8.280 nan 0.000 0.504 36 N N 0.295 119.105 118.700 0.183 0.000 2.188 36 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 36 N C 1.822 177.392 175.510 0.099 0.000 1.018 36 N CA 1.345 54.507 53.050 0.186 0.000 0.858 36 N CB -0.681 37.969 38.487 0.272 0.000 0.989 36 N HN 0.460 nan 8.380 nan 0.000 0.426 37 L N 1.481 122.741 121.223 0.061 0.000 2.046 37 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 37 L C 1.470 178.329 176.870 -0.018 0.000 1.077 37 L CA 1.681 56.553 54.840 0.053 0.000 0.747 37 L CB -0.698 41.389 42.059 0.046 0.000 0.896 37 L HN 0.078 nan 8.230 nan 0.000 0.432 38 N N -0.749 117.844 118.700 -0.180 0.000 2.270 38 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 38 N C 1.741 177.055 175.510 -0.326 0.000 1.016 38 N CA 0.896 53.719 53.050 -0.378 0.000 0.870 38 N CB -0.126 37.812 38.487 -0.915 0.000 0.979 38 N HN 0.485 nan 8.380 nan 0.000 0.431 39 Q N 0.105 119.694 119.800 -0.351 0.000 2.172 39 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 39 Q C 1.865 177.508 176.000 -0.595 0.000 0.964 39 Q CA 0.376 56.001 55.803 -0.298 0.000 0.855 39 Q CB -0.555 28.062 28.738 -0.201 0.000 0.918 39 Q HN 0.393 nan 8.270 nan 0.000 0.444 40 F N 1.715 121.139 119.950 -0.876 0.000 2.043 40 F HA -0.259 4.268 4.527 0.000 0.000 0.297 40 F C 2.124 177.427 175.800 -0.829 0.000 1.121 40 F CA 1.861 58.994 58.000 -1.445 0.000 1.199 40 F CB -0.745 37.728 39.000 -0.878 0.000 0.968 40 F HN 0.026 nan 8.300 nan 0.000 0.478 41 A N 0.852 123.043 122.820 -1.050 0.000 1.940 41 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 41 A C 2.240 179.455 177.584 -0.614 0.000 1.176 41 A CA 1.981 53.435 52.037 -0.971 0.000 0.631 41 A CB -0.790 17.937 19.000 -0.454 0.000 0.814 41 A HN 0.520 nan 8.150 nan 0.000 0.446 42 M N 0.733 120.116 119.600 -0.361 0.000 2.159 42 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 42 M C 2.421 178.576 176.300 -0.242 0.000 1.063 42 M CA 1.935 57.108 55.300 -0.212 0.000 1.110 42 M CB -1.488 31.085 32.600 -0.045 0.000 1.374 42 M HN 0.688 nan 8.290 nan 0.000 0.411 43 S N 0.215 115.726 115.700 -0.316 0.000 2.465 43 S HA -0.088 4.382 4.470 -0.000 0.000 0.241 43 S C 1.769 176.278 174.600 -0.152 0.000 1.000 43 S CA 0.804 58.933 58.200 -0.117 0.000 0.964 43 S CB -0.850 62.387 63.200 0.061 0.000 0.763 43 S HN 0.567 nan 8.310 nan 0.000 0.512 44 L N 0.060 121.077 121.223 -0.343 0.000 2.552 44 L HA 0.197 4.537 4.340 -0.000 0.000 0.227 44 L C 2.433 179.180 176.870 -0.206 0.000 1.146 44 L CA 0.300 54.950 54.840 -0.317 0.000 0.858 44 L CB -0.670 41.088 42.059 -0.501 0.000 0.969 44 L HN 0.331 nan 8.230 nan 0.000 0.451 45 M N -0.175 119.321 119.600 -0.174 0.000 2.267 45 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 45 M C 0.524 176.784 176.300 -0.067 0.000 1.063 45 M CA 1.511 56.741 55.300 -0.116 0.000 1.090 45 M CB -0.240 32.300 32.600 -0.101 0.000 1.392 45 M HN 0.099 nan 8.290 nan 0.000 0.422 46 K N 0.179 120.554 120.400 -0.042 0.000 2.227 46 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 46 K C 0.848 177.447 176.600 -0.002 0.000 1.041 46 K CA -0.349 55.935 56.287 -0.004 0.000 0.905 46 K CB 1.276 33.795 32.500 0.033 0.000 1.068 46 K HN 0.025 nan 8.250 nan 0.000 0.470 47 A N 3.722 126.542 122.820 0.000 0.000 1.940 47 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 47 A C 1.607 179.206 177.584 0.025 0.000 1.176 47 A CA 1.570 53.609 52.037 0.003 0.000 0.631 47 A CB -0.331 18.671 19.000 0.004 0.000 0.814 47 A HN 0.843 nan 8.150 nan 0.000 0.446 48 E N 0.889 121.115 120.200 0.043 0.000 2.097 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 48 E C 1.699 178.364 176.600 0.108 0.000 1.000 48 E CA 1.582 58.024 56.400 0.070 0.000 0.804 48 E CB -0.326 29.420 29.700 0.077 0.000 0.740 48 E HN 0.621 nan 8.360 nan 0.000 0.454 49 N N 0.295 119.068 118.700 0.121 0.000 2.270 49 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 49 N C 1.565 177.094 175.510 0.031 0.000 1.016 49 N CA 0.699 53.860 53.050 0.186 0.000 0.870 49 N CB -0.103 38.527 38.487 0.237 0.000 0.979 49 N HN 0.122 nan 8.380 nan 0.000 0.431 50 R N 0.854 121.351 120.500 -0.004 0.000 2.066 50 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 50 R C 1.513 177.836 176.300 0.040 0.000 1.131 50 R CA 0.931 57.021 56.100 -0.018 0.000 0.955 50 R CB 0.032 30.318 30.300 -0.023 0.000 0.851 50 R HN 0.236 nan 8.270 nan 0.000 0.432 51 E N 0.093 120.317 120.200 0.040 0.000 2.152 51 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 51 E C 1.900 178.534 176.600 0.056 0.000 0.983 51 E CA 0.657 57.081 56.400 0.039 0.000 0.818 51 E CB -0.131 29.591 29.700 0.036 0.000 0.758 51 E HN 0.236 nan 8.360 nan 0.000 0.467 52 R N -0.101 120.461 120.500 0.103 0.000 2.090 52 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 52 R C 2.277 178.670 176.300 0.155 0.000 1.110 52 R CA 0.699 56.900 56.100 0.168 0.000 0.973 52 R CB -0.286 30.187 30.300 0.289 0.000 0.869 52 R HN 0.158 nan 8.270 nan 0.000 0.440 53 F N 1.800 121.637 119.950 -0.189 0.000 2.134 53 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 53 F C 1.779 177.513 175.800 -0.110 0.000 1.097 53 F CA 1.557 59.333 58.000 -0.374 0.000 1.264 53 F CB -0.020 38.509 39.000 -0.784 0.000 1.001 53 F HN -0.158 nan 8.300 nan 0.000 0.479 54 K N 0.207 120.490 120.400 -0.195 0.000 2.211 54 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 54 K C 2.231 178.719 176.600 -0.186 0.000 1.050 54 K CA 0.877 57.006 56.287 -0.263 0.000 0.945 54 K CB -0.392 32.056 32.500 -0.087 0.000 0.732 54 K HN 0.360 nan 8.250 nan 0.000 0.451 55 A N 1.120 123.886 122.820 -0.089 0.000 2.015 55 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 55 A C 0.562 178.109 177.584 -0.062 0.000 1.163 55 A CA 1.204 53.212 52.037 -0.048 0.000 0.646 55 A CB 0.175 19.177 19.000 0.005 0.000 0.806 55 A HN 0.242 nan 8.150 nan 0.000 0.448 56 D N -1.548 118.804 120.400 -0.079 0.000 2.362 56 D HA 0.141 4.780 4.640 -0.000 0.000 0.232 56 D C 0.408 176.662 176.300 -0.077 0.000 1.329 56 D CA -0.289 53.674 54.000 -0.063 0.000 0.944 56 D CB 0.094 40.901 40.800 0.012 0.000 1.471 56 D HN 0.281 nan 8.370 nan 0.000 0.533 57 E N 0.652 120.704 120.200 -0.247 0.000 2.038 57 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 57 E C 1.417 178.043 176.600 0.044 0.000 1.000 57 E CA 1.282 57.487 56.400 -0.326 0.000 0.803 57 E CB 0.085 29.517 29.700 -0.448 0.000 0.750 57 E HN 0.358 nan 8.360 nan 0.000 0.448 58 S N 0.177 115.884 115.700 0.012 0.000 2.383 58 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 58 S C 2.031 176.684 174.600 0.088 0.000 1.030 58 S CA 1.259 59.488 58.200 0.048 0.000 1.002 58 S CB -0.127 63.080 63.200 0.012 0.000 0.829 58 S HN 0.354 nan 8.310 nan 0.000 0.467 59 A N -0.438 122.441 122.820 0.099 0.000 1.929 59 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 59 A C 1.970 179.661 177.584 0.179 0.000 1.176 59 A CA 1.310 53.410 52.037 0.106 0.000 0.628 59 A CB -1.014 18.038 19.000 0.086 0.000 0.816 59 A HN 0.709 nan 8.150 nan 0.000 0.444 60 Y N 0.544 120.941 120.300 0.160 0.000 2.145 60 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 60 Y C 1.984 178.082 175.900 0.330 0.000 1.145 60 Y CA 1.829 60.108 58.100 0.298 0.000 1.148 60 Y CB -0.270 38.471 38.460 0.468 0.000 0.981 60 Y HN 0.210 nan 8.280 nan 0.000 0.507 61 L N -0.112 121.378 121.223 0.446 0.000 2.127 61 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 61 L C 1.754 178.717 176.870 0.156 0.000 1.089 61 L CA 1.484 56.448 54.840 0.206 0.000 0.757 61 L CB -0.551 41.536 42.059 0.048 0.000 0.899 61 L HN 0.221 nan 8.230 nan 0.000 0.434 62 D N -0.001 120.463 120.400 0.105 0.000 2.310 62 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 62 D C 1.750 178.046 176.300 -0.007 0.000 0.965 62 D CA 0.804 54.829 54.000 0.043 0.000 0.879 62 D CB -0.007 40.807 40.800 0.023 0.000 0.921 62 D HN 0.470 nan 8.370 nan 0.000 0.510 63 E N -1.172 118.995 120.200 -0.055 0.000 2.511 63 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 63 E C 0.851 177.192 176.600 -0.432 0.000 1.066 63 E CA 0.189 56.431 56.400 -0.263 0.000 0.871 63 E CB 0.009 29.451 29.700 -0.429 0.000 0.863 63 E HN 0.418 nan 8.360 nan 0.000 0.520 64 W N 0.470 121.737 121.300 -0.055 0.000 3.127 64 W HA 0.226 4.886 4.660 -0.000 0.000 0.344 64 W C -0.230 176.287 176.519 -0.003 0.000 1.151 64 W CA -0.295 57.042 57.345 -0.012 0.000 1.765 64 W CB 0.153 29.624 29.460 0.018 0.000 1.085 64 W HN -0.056 nan 8.180 nan 0.000 0.596 65 N N 0.340 119.098 118.700 0.098 0.000 2.758 65 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 65 N C -0.664 174.906 175.510 0.101 0.000 1.076 65 N CA 0.143 53.237 53.050 0.074 0.000 0.696 65 N CB -1.769 36.753 38.487 0.058 0.000 0.979 65 N HN 0.032 nan 8.380 nan 0.000 0.550 66 L N 0.210 121.487 121.223 0.089 0.000 2.436 66 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 66 L C 1.617 178.510 176.870 0.038 0.000 1.168 66 L CA -0.657 54.219 54.840 0.061 0.000 0.815 66 L CB 0.371 42.438 42.059 0.013 0.000 1.109 66 L HN 0.201 nan 8.230 nan 0.000 0.462 67 T N -1.309 113.265 114.554 0.034 0.000 2.791 67 T HA 0.060 4.410 4.350 -0.000 0.000 0.323 67 T C -1.843 172.863 174.700 0.011 0.000 1.082 67 T CA -1.119 60.995 62.100 0.023 0.000 1.084 67 T CB 0.445 69.327 68.868 0.024 0.000 0.992 67 T HN 0.404 nan 8.240 nan 0.000 0.547 68 P HA 0.018 nan 4.420 nan 0.000 0.217 68 P C 1.700 178.998 177.300 -0.003 0.000 1.150 68 P CA 1.397 64.498 63.100 0.001 0.000 0.832 68 P CB -0.382 31.319 31.700 0.002 0.000 0.787 69 A N -0.079 122.741 122.820 0.000 0.000 1.972 69 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 69 A C 2.277 179.856 177.584 -0.008 0.000 1.169 69 A CA 2.006 54.042 52.037 -0.002 0.000 0.635 69 A CB -1.435 17.567 19.000 0.003 0.000 0.810 69 A HN 0.205 nan 8.150 nan 0.000 0.446 70 A N -0.321 122.497 122.820 -0.004 0.000 1.898 70 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 70 A C 2.127 179.687 177.584 -0.040 0.000 1.183 70 A CA 1.696 53.725 52.037 -0.013 0.000 0.622 70 A CB -0.396 18.607 19.000 0.004 0.000 0.824 70 A HN 0.502 nan 8.150 nan 0.000 0.444 71 K N -0.142 120.234 120.400 -0.041 0.000 2.097 71 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 71 K C 2.069 178.645 176.600 -0.041 0.000 1.049 71 K CA 1.213 57.466 56.287 -0.057 0.000 0.933 71 K CB -0.282 32.197 32.500 -0.035 0.000 0.717 71 K HN 0.355 nan 8.250 nan 0.000 0.442 72 A N 0.899 123.702 122.820 -0.029 0.000 1.968 72 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 72 A C 2.263 179.826 177.584 -0.035 0.000 1.169 72 A CA 1.533 53.555 52.037 -0.025 0.000 0.638 72 A CB -0.559 18.431 19.000 -0.018 0.000 0.812 72 A HN 0.461 nan 8.150 nan 0.000 0.446 73 A N -0.367 122.427 122.820 -0.044 0.000 1.902 73 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 73 A C 2.221 179.748 177.584 -0.094 0.000 1.181 73 A CA 1.778 53.775 52.037 -0.067 0.000 0.623 73 A CB -0.930 18.036 19.000 -0.057 0.000 0.818 73 A HN 0.358 nan 8.150 nan 0.000 0.443 74 V N 0.201 120.074 119.914 -0.069 0.000 2.261 74 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 74 V C 2.579 178.674 176.094 0.001 0.000 1.047 74 V CA 2.070 64.347 62.300 -0.038 0.000 1.015 74 V CB -0.854 30.943 31.823 -0.043 0.000 0.642 74 V HN 0.572 nan 8.190 nan 0.000 0.446 75 L N 0.136 121.360 121.223 0.003 0.000 2.083 75 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 75 L C 2.462 179.328 176.870 -0.005 0.000 1.083 75 L CA 1.566 56.412 54.840 0.010 0.000 0.752 75 L CB -0.644 41.411 42.059 -0.005 0.000 0.899 75 L HN 0.379 nan 8.230 nan 0.000 0.433 76 A N -1.363 121.440 122.820 -0.027 0.000 2.238 76 A HA -0.007 4.313 4.320 -0.000 0.000 0.208 76 A C 0.802 178.357 177.584 -0.048 0.000 1.177 76 A CA -0.145 51.874 52.037 -0.029 0.000 0.804 76 A CB -0.052 18.927 19.000 -0.035 0.000 0.823 76 A HN 0.344 nan 8.150 nan 0.000 0.482 77 R N 0.188 120.632 120.500 -0.093 0.000 3.333 77 R HA -0.163 4.177 4.340 -0.000 0.000 0.256 77 R C -0.743 175.385 176.300 -0.286 0.000 1.010 77 R CA 1.006 56.984 56.100 -0.204 0.000 0.680 77 R CB -2.379 27.932 30.300 0.018 0.000 1.102 77 R HN 0.680 nan 8.270 nan 0.000 0.440 78 D N -0.175 120.059 120.400 -0.277 0.000 2.485 78 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 78 D C 0.885 177.041 176.300 -0.241 0.000 1.112 78 D CA -0.472 53.421 54.000 -0.178 0.000 0.911 78 D CB 0.108 40.855 40.800 -0.088 0.000 1.019 78 D HN 0.111 nan 8.370 nan 0.000 0.516 79 Y N 2.451 122.757 120.300 0.009 0.000 2.224 79 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 79 Y C 2.054 177.951 175.900 -0.005 0.000 1.146 79 Y CA 1.244 59.351 58.100 0.012 0.000 1.182 79 Y CB -0.390 38.068 38.460 -0.004 0.000 0.983 79 Y HN 0.450 nan 8.280 nan 0.000 0.524 80 N N -0.391 118.356 118.700 0.078 0.000 2.120 80 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 80 N C 1.993 177.514 175.510 0.019 0.000 1.024 80 N CA 1.027 54.100 53.050 0.039 0.000 0.852 80 N CB -0.298 38.197 38.487 0.013 0.000 1.003 80 N HN 0.347 nan 8.380 nan 0.000 0.424 81 A N 0.846 123.661 122.820 -0.008 0.000 1.930 81 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 81 A C 2.124 179.706 177.584 -0.004 0.000 1.175 81 A CA 1.108 53.139 52.037 -0.010 0.000 0.627 81 A CB -0.424 18.561 19.000 -0.025 0.000 0.815 81 A HN 0.201 nan 8.150 nan 0.000 0.443 82 M N -0.754 118.835 119.600 -0.018 0.000 2.117 82 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 82 M C 2.025 178.351 176.300 0.043 0.000 1.065 82 M CA 1.544 56.846 55.300 0.003 0.000 1.114 82 M CB -0.467 32.124 32.600 -0.015 0.000 1.361 82 M HN 0.393 nan 8.290 nan 0.000 0.408 83 I N 0.050 120.656 120.570 0.059 0.000 2.286 83 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 83 I C 1.764 177.922 176.117 0.068 0.000 1.115 83 I CA 1.028 62.368 61.300 0.067 0.000 1.392 83 I CB -0.499 37.538 38.000 0.062 0.000 1.065 83 I HN 0.244 nan 8.210 nan 0.000 0.418 84 D N 0.787 121.217 120.400 0.049 0.000 2.182 84 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 84 D C 1.692 178.022 176.300 0.051 0.000 0.986 84 D CA 1.089 55.116 54.000 0.045 0.000 0.847 84 D CB -0.148 40.669 40.800 0.029 0.000 0.942 84 D HN 0.305 nan 8.370 nan 0.000 0.467 85 E N -0.542 119.687 120.200 0.049 0.000 2.403 85 E HA 0.207 4.557 4.350 -0.000 0.000 0.187 85 E C 1.172 177.818 176.600 0.076 0.000 1.073 85 E CA 0.195 56.625 56.400 0.051 0.000 0.888 85 E CB 0.428 30.149 29.700 0.037 0.000 1.035 85 E HN 0.321 nan 8.360 nan 0.000 0.471 86 G N 0.602 109.466 108.800 0.107 0.000 2.163 86 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 86 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 86 G C 0.643 175.661 174.900 0.196 0.000 0.991 86 G CA -0.232 44.974 45.100 0.176 0.000 0.653 86 G HN 0.475 nan 8.290 nan 0.000 0.518 87 G N -0.164 108.695 108.800 0.098 0.000 2.491 87 G HA2 0.446 4.406 3.960 -0.000 0.000 0.242 87 G HA3 0.446 4.406 3.960 -0.000 0.000 0.242 87 G C -0.152 174.705 174.900 -0.073 0.000 1.266 87 G CA 0.458 45.571 45.100 0.022 0.000 0.844 87 G HN 0.737 nan 8.290 nan 0.000 0.571 88 N N 0.754 119.311 118.700 -0.239 0.000 2.342 88 N HA 0.237 4.977 4.740 -0.000 0.000 0.293 88 N C 1.016 176.436 175.510 -0.151 0.000 1.026 88 N CA -0.757 52.041 53.050 -0.421 0.000 0.857 88 N CB 2.153 40.064 38.487 -0.960 0.000 1.256 88 N HN 0.165 nan 8.380 nan 0.000 0.484 89 V N 4.090 123.888 119.914 -0.193 0.000 2.380 89 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 89 V C 0.979 176.955 176.094 -0.198 0.000 1.063 89 V CA 1.872 64.070 62.300 -0.169 0.000 1.055 89 V CB -0.844 30.833 31.823 -0.243 0.000 0.657 89 V HN 0.764 nan 8.190 nan 0.000 0.455 90 Y N -1.164 119.132 120.300 -0.007 0.000 2.314 90 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 90 Y C 2.077 177.838 175.900 -0.232 0.000 1.129 90 Y CA 1.411 59.463 58.100 -0.081 0.000 1.201 90 Y CB -0.764 37.599 38.460 -0.162 0.000 0.999 90 Y HN 0.295 nan 8.280 nan 0.000 0.541 91 F N -0.558 119.346 119.950 -0.077 0.000 2.113 91 F HA -0.150 4.377 4.527 0.000 0.000 0.297 91 F C 2.079 177.718 175.800 -0.268 0.000 1.103 91 F CA 1.161 59.057 58.000 -0.174 0.000 1.248 91 F CB -0.904 37.986 39.000 -0.183 0.000 0.999 91 F HN -0.079 nan 8.300 nan 0.000 0.475 92 L N -0.097 121.105 121.223 -0.035 0.000 2.265 92 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 92 L C 2.546 179.076 176.870 -0.566 0.000 1.117 92 L CA 1.250 56.011 54.840 -0.132 0.000 0.782 92 L CB -0.953 41.167 42.059 0.101 0.000 0.914 92 L HN 0.269 nan 8.230 nan 0.000 0.441 93 S N -0.354 114.848 115.700 -0.829 0.000 2.440 93 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 93 S C 1.942 175.817 174.600 -1.209 0.000 1.010 93 S CA 0.977 58.098 58.200 -1.799 0.000 0.972 93 S CB -0.139 62.474 63.200 -0.979 0.000 0.774 93 S HN 0.228 nan 8.310 nan 0.000 0.501 94 K N 0.827 120.833 120.400 -0.657 0.000 2.147 94 K HA 0.171 4.491 4.320 -0.000 0.000 0.205 94 K C 1.862 178.197 176.600 -0.443 0.000 1.049 94 K CA 1.007 57.013 56.287 -0.470 0.000 0.936 94 K CB -0.688 31.573 32.500 -0.399 0.000 0.722 94 K HN 0.449 nan 8.250 nan 0.000 0.446 95 L N 0.202 121.159 121.223 -0.443 0.000 2.007 95 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 95 L C 1.871 178.709 176.870 -0.053 0.000 1.073 95 L CA 1.523 56.220 54.840 -0.237 0.000 0.744 95 L CB -0.751 41.261 42.059 -0.078 0.000 0.898 95 L HN 0.250 nan 8.230 nan 0.000 0.435 96 F N -1.529 118.397 119.950 -0.041 0.000 2.234 96 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 96 F C 2.203 177.919 175.800 -0.140 0.000 1.087 96 F CA 0.992 58.945 58.000 -0.079 0.000 1.340 96 F CB -1.932 36.928 39.000 -0.234 0.000 1.031 96 F HN 0.004 nan 8.300 nan 0.000 0.500 97 S N 0.201 115.832 115.700 -0.115 0.000 2.382 97 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 97 S C 2.002 176.567 174.600 -0.059 0.000 1.027 97 S CA 1.713 59.868 58.200 -0.075 0.000 0.991 97 S CB -0.830 62.281 63.200 -0.148 0.000 0.823 97 S HN 0.525 nan 8.310 nan 0.000 0.469 98 T N 2.160 116.663 114.554 -0.085 0.000 2.720 98 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 98 T C 1.238 175.946 174.700 0.014 0.000 1.037 98 T CA 1.427 63.504 62.100 -0.039 0.000 1.144 98 T CB -0.456 68.381 68.868 -0.052 0.000 0.864 98 T HN 0.306 nan 8.240 nan 0.000 0.444 99 D N 0.179 120.604 120.400 0.041 0.000 2.371 99 D HA 0.132 4.771 4.640 -0.000 0.000 0.221 99 D C 1.518 177.803 176.300 -0.025 0.000 0.986 99 D CA 0.818 54.837 54.000 0.032 0.000 0.899 99 D CB -0.331 40.505 40.800 0.059 0.000 0.902 99 D HN 0.534 nan 8.370 nan 0.000 0.530 100 G N 0.693 109.478 108.800 -0.025 0.000 2.149 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 100 G C 0.132 174.979 174.900 -0.088 0.000 1.018 100 G CA -0.138 44.935 45.100 -0.045 0.000 0.728 100 G HN 0.121 nan 8.290 nan 0.000 0.508 101 K N 0.538 120.886 120.400 -0.087 0.000 2.156 101 K HA 0.726 5.046 4.320 -0.000 0.000 0.250 101 K C 0.725 177.318 176.600 -0.012 0.000 0.955 101 K CA -0.043 56.133 56.287 -0.186 0.000 0.855 101 K CB 1.745 34.004 32.500 -0.403 0.000 1.101 101 K HN 0.567 nan 8.250 nan 0.000 0.434 102 S N -0.101 115.592 115.700 -0.012 0.000 2.669 102 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 102 S C 1.084 175.684 174.600 0.000 0.000 1.225 102 S CA -0.475 57.783 58.200 0.097 0.000 0.991 102 S CB 0.263 63.533 63.200 0.117 0.000 0.987 102 S HN 0.439 nan 8.310 nan 0.000 0.552 103 F N 0.665 120.618 119.950 0.005 0.000 2.171 103 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 103 F C 2.913 178.606 175.800 -0.178 0.000 1.090 103 F CA 1.856 59.786 58.000 -0.117 0.000 1.293 103 F CB -0.392 38.643 39.000 0.058 0.000 1.013 103 F HN 0.748 nan 8.300 nan 0.000 0.486 104 Q N -0.243 119.644 119.800 0.145 0.000 2.050 104 Q HA -0.263 4.076 4.340 -0.000 0.000 0.202 104 Q C 2.297 178.259 176.000 -0.063 0.000 0.980 104 Q CA 1.969 57.837 55.803 0.108 0.000 0.840 104 Q CB -0.489 28.355 28.738 0.177 0.000 0.898 104 Q HN 0.422 nan 8.270 nan 0.000 0.424 105 F N 0.806 120.654 119.950 -0.171 0.000 2.043 105 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 105 F C 2.048 177.598 175.800 -0.417 0.000 1.118 105 F CA 2.082 59.933 58.000 -0.248 0.000 1.202 105 F CB -0.683 38.196 39.000 -0.202 0.000 0.965 105 F HN 0.180 nan 8.300 nan 0.000 0.482 106 A N 0.464 123.001 122.820 -0.472 0.000 1.865 106 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 106 A C 2.433 179.604 177.584 -0.688 0.000 1.191 106 A CA 2.343 53.866 52.037 -0.857 0.000 0.623 106 A CB -1.738 16.099 19.000 -1.938 0.000 0.826 106 A HN 0.623 nan 8.150 nan 0.000 0.444 107 A N -0.658 121.830 122.820 -0.554 0.000 1.883 107 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 107 A C 2.444 179.605 177.584 -0.705 0.000 1.186 107 A CA 2.129 53.902 52.037 -0.441 0.000 0.624 107 A CB -1.474 17.388 19.000 -0.229 0.000 0.822 107 A HN 0.849 nan 8.150 nan 0.000 0.444 108 G N -0.330 107.810 108.800 -1.099 0.000 2.422 108 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 108 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 108 G C 1.875 176.358 174.900 -0.695 0.000 1.140 108 G CA 1.635 45.924 45.100 -1.353 0.000 0.775 108 G HN 0.911 nan 8.290 nan 0.000 0.545 109 S N 0.025 115.319 115.700 -0.677 0.000 2.481 109 S HA 0.063 4.533 4.470 -0.000 0.000 0.231 109 S C 2.138 176.575 174.600 -0.271 0.000 0.996 109 S CA 0.769 58.676 58.200 -0.488 0.000 0.942 109 S CB -0.263 62.621 63.200 -0.527 0.000 0.768 109 S HN 0.331 nan 8.310 nan 0.000 0.520 110 M N 2.010 121.454 119.600 -0.260 0.000 2.561 110 M HA 0.070 4.550 4.480 -0.000 0.000 0.238 110 M C 1.731 177.958 176.300 -0.123 0.000 1.131 110 M CA 1.018 56.233 55.300 -0.142 0.000 1.046 110 M CB -0.233 32.301 32.600 -0.110 0.000 1.532 110 M HN 0.651 nan 8.290 nan 0.000 0.497 111 T N -4.263 110.194 114.554 -0.161 0.000 3.040 111 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 111 T C 1.502 176.168 174.700 -0.056 0.000 1.058 111 T CA 0.569 62.621 62.100 -0.081 0.000 0.988 111 T CB 0.253 69.099 68.868 -0.037 0.000 0.993 111 T HN 0.516 nan 8.240 nan 0.000 0.519 112 G N 1.676 110.429 108.800 -0.078 0.000 2.166 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 112 G C -0.001 174.879 174.900 -0.034 0.000 0.986 112 G CA 0.691 45.760 45.100 -0.052 0.000 0.683 112 G HN 0.592 nan 8.290 nan 0.000 0.527 113 M N 0.893 120.473 119.600 -0.033 0.000 2.471 113 M HA 0.463 4.943 4.480 -0.000 0.000 0.309 113 M C 1.461 177.747 176.300 -0.023 0.000 1.186 113 M CA -0.029 55.274 55.300 0.005 0.000 1.008 113 M CB 1.099 33.740 32.600 0.068 0.000 1.551 113 M HN 0.364 nan 8.290 nan 0.000 0.477 114 T N -1.243 113.308 114.554 -0.005 0.000 2.748 114 T HA 0.054 4.404 4.350 -0.000 0.000 0.304 114 T C 0.975 175.672 174.700 -0.006 0.000 1.041 114 T CA -0.583 61.508 62.100 -0.015 0.000 1.033 114 T CB 0.612 69.483 68.868 0.005 0.000 0.995 114 T HN 0.593 nan 8.240 nan 0.000 0.536 115 Q N 0.164 119.951 119.800 -0.021 0.000 2.181 115 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 115 Q C 2.093 178.138 176.000 0.075 0.000 0.980 115 Q CA 1.947 57.756 55.803 0.010 0.000 0.862 115 Q CB -0.339 28.416 28.738 0.029 0.000 0.905 115 Q HN 0.981 nan 8.270 nan 0.000 0.429 116 E N 0.762 120.994 120.200 0.054 0.000 2.051 116 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 116 E C 1.608 178.234 176.600 0.043 0.000 0.979 116 E CA 0.592 57.021 56.400 0.047 0.000 0.803 116 E CB 0.199 29.918 29.700 0.032 0.000 0.761 116 E HN 0.381 nan 8.360 nan 0.000 0.451 117 E N -0.269 119.957 120.200 0.043 0.000 2.085 117 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 117 E C 1.921 178.547 176.600 0.045 0.000 0.994 117 E CA 1.330 57.751 56.400 0.034 0.000 0.801 117 E CB -0.290 29.432 29.700 0.036 0.000 0.743 117 E HN 0.365 nan 8.360 nan 0.000 0.453 118 Y N 1.170 121.446 120.300 -0.039 0.000 2.181 118 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 118 Y C 2.242 178.123 175.900 -0.033 0.000 1.146 118 Y CA 1.348 59.421 58.100 -0.045 0.000 1.164 118 Y CB -0.284 38.133 38.460 -0.072 0.000 0.982 118 Y HN -0.007 nan 8.280 nan 0.000 0.515 119 A N -0.287 122.545 122.820 0.021 0.000 1.930 119 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 119 A C 2.108 179.641 177.584 -0.086 0.000 1.175 119 A CA 1.771 53.787 52.037 -0.034 0.000 0.627 119 A CB -0.720 18.307 19.000 0.046 0.000 0.815 119 A HN 0.538 nan 8.150 nan 0.000 0.443 120 Q N -0.572 119.192 119.800 -0.060 0.000 2.083 120 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 120 Q C 2.023 177.969 176.000 -0.091 0.000 0.969 120 Q CA 1.876 57.645 55.803 -0.057 0.000 0.838 120 Q CB -0.416 28.303 28.738 -0.031 0.000 0.900 120 Q HN 0.652 nan 8.270 nan 0.000 0.436 121 M N -0.990 118.534 119.600 -0.127 0.000 2.080 121 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 121 M C 1.336 177.521 176.300 -0.192 0.000 1.068 121 M CA 1.505 56.714 55.300 -0.152 0.000 1.109 121 M CB -0.031 32.462 32.600 -0.179 0.000 1.342 121 M HN 0.284 nan 8.290 nan 0.000 0.405 122 M N 0.455 119.887 119.600 -0.280 0.000 2.086 122 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 122 M C 2.095 178.317 176.300 -0.131 0.000 1.067 122 M CA 1.359 56.516 55.300 -0.239 0.000 1.116 122 M CB -1.438 30.990 32.600 -0.286 0.000 1.348 122 M HN 0.289 nan 8.290 nan 0.000 0.407 123 I N 0.684 121.191 120.570 -0.105 0.000 2.194 123 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 123 I C 1.399 177.483 176.117 -0.056 0.000 1.093 123 I CA 1.565 62.827 61.300 -0.064 0.000 1.355 123 I CB -1.495 36.477 38.000 -0.047 0.000 1.046 123 I HN 0.244 nan 8.210 nan 0.000 0.413 124 D N 0.166 120.529 120.400 -0.062 0.000 2.363 124 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 124 D C 1.698 177.969 176.300 -0.049 0.000 1.020 124 D CA 1.022 54.993 54.000 -0.049 0.000 0.892 124 D CB 0.193 40.965 40.800 -0.046 0.000 0.900 124 D HN 0.542 nan 8.370 nan 0.000 0.531 125 G N -1.040 107.725 108.800 -0.059 0.000 2.260 125 G HA2 0.042 4.002 3.960 -0.000 0.000 0.179 125 G HA3 0.042 4.002 3.960 -0.000 0.000 0.179 125 G C 0.716 175.580 174.900 -0.060 0.000 1.002 125 G CA 0.003 45.073 45.100 -0.049 0.000 0.677 125 G HN 0.794 nan 8.290 nan 0.000 0.486 126 G N -0.554 108.192 108.800 -0.090 0.000 2.757 126 G HA2 0.130 4.090 3.960 -0.000 0.000 0.638 126 G HA3 0.130 4.090 3.960 -0.000 0.000 0.638 126 G C -0.208 174.648 174.900 -0.074 0.000 1.344 126 G CA 0.414 45.451 45.100 -0.106 0.000 0.855 126 G HN 1.091 nan 8.290 nan 0.000 0.537 127 R N 0.079 120.542 120.500 -0.061 0.000 2.442 127 R HA 0.463 4.803 4.340 -0.000 0.000 0.291 127 R C 1.036 177.329 176.300 -0.012 0.000 1.069 127 R CA 0.433 56.516 56.100 -0.028 0.000 1.022 127 R CB 0.457 30.756 30.300 -0.002 0.000 0.976 127 R HN 0.988 nan 8.270 nan 0.000 0.443 128 S N 4.209 119.905 115.700 -0.006 0.000 2.564 128 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 128 S C -1.492 173.117 174.600 0.015 0.000 1.333 128 S CA -1.361 56.841 58.200 0.004 0.000 1.048 128 S CB 1.052 64.255 63.200 0.005 0.000 0.900 128 S HN 0.567 nan 8.310 nan 0.000 0.505 129 P HA 0.111 nan 4.420 nan 0.000 0.225 129 P C 0.016 177.345 177.300 0.049 0.000 1.148 129 P CA 0.549 63.671 63.100 0.036 0.000 0.779 129 P CB -0.253 31.473 31.700 0.043 0.000 0.780 130 A N 0.299 123.144 122.820 0.043 0.000 2.537 130 A HA 0.409 4.729 4.320 -0.000 0.000 0.260 130 A C 1.597 179.212 177.584 0.051 0.000 1.082 130 A CA 0.719 52.790 52.037 0.055 0.000 0.765 130 A CB -1.250 17.773 19.000 0.038 0.000 1.019 130 A HN 0.377 nan 8.150 nan 0.000 0.507 131 G N 0.688 109.529 108.800 0.069 0.000 2.213 131 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.236 131 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.236 131 G C 0.568 175.466 174.900 -0.002 0.000 0.991 131 G CA 0.592 45.714 45.100 0.036 0.000 0.629 131 G HN 2.232 nan 8.290 nan 0.000 0.517 132 V N -2.482 117.434 119.914 0.004 0.000 2.854 132 V HA 0.695 4.815 4.120 -0.000 0.000 0.366 132 V C 1.302 177.384 176.094 -0.020 0.000 1.322 132 V CA 0.389 62.680 62.300 -0.016 0.000 1.243 132 V CB 0.291 32.114 31.823 -0.000 0.000 1.337 132 V HN 0.179 nan 8.190 nan 0.000 0.585 133 R N 0.663 121.138 120.500 -0.043 0.000 2.175 133 R HA 0.405 4.745 4.340 -0.000 0.000 0.202 133 R C 0.908 177.115 176.300 -0.154 0.000 1.018 133 R CA 1.030 57.108 56.100 -0.036 0.000 1.029 133 R CB 0.529 30.890 30.300 0.102 0.000 0.959 133 R HN 0.552 nan 8.270 nan 0.000 0.480 134 S N -0.713 114.775 115.700 -0.354 0.000 2.614 134 S HA 0.319 4.789 4.470 -0.000 0.000 0.275 134 S C 0.598 175.016 174.600 -0.303 0.000 1.161 134 S CA -0.744 57.222 58.200 -0.391 0.000 0.969 134 S CB 0.837 63.606 63.200 -0.719 0.000 1.059 134 S HN 0.121 nan 8.310 nan 0.000 0.482 135 I N 4.406 124.879 120.570 -0.162 0.000 2.202 135 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 135 I C 2.359 178.414 176.117 -0.104 0.000 1.091 135 I CA 1.503 62.740 61.300 -0.106 0.000 1.368 135 I CB -0.216 37.749 38.000 -0.057 0.000 1.058 135 I HN 0.729 nan 8.210 nan 0.000 0.410 136 K N 1.172 121.513 120.400 -0.098 0.000 2.103 136 K HA 0.024 4.343 4.320 -0.000 0.000 0.204 136 K C 2.072 178.632 176.600 -0.067 0.000 1.052 136 K CA 1.370 57.620 56.287 -0.061 0.000 0.945 136 K CB -0.920 31.563 32.500 -0.028 0.000 0.722 136 K HN 0.202 nan 8.250 nan 0.000 0.443 137 G N 0.375 109.087 108.800 -0.145 0.000 2.408 137 G HA2 0.052 4.012 3.960 -0.000 0.000 0.217 137 G HA3 0.052 4.012 3.960 -0.000 0.000 0.217 137 G C 1.215 176.073 174.900 -0.069 0.000 1.150 137 G CA 0.682 45.738 45.100 -0.073 0.000 0.776 137 G HN 0.676 nan 8.290 nan 0.000 0.542 138 G N -1.751 106.914 108.800 -0.226 0.000 2.141 138 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 138 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 138 G C 0.225 175.102 174.900 -0.037 0.000 0.982 138 G CA 0.755 45.801 45.100 -0.089 0.000 0.662 138 G HN 1.227 nan 8.290 nan 0.000 0.527 139 Y N 0.000 120.306 120.300 0.010 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 139 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758