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 3gzb_1_F DATA FIRST_RESID 17 DATA SEQUENCE EXPQEQQLAV KYXDALTEHD YKTLITFYNR DSIFFDKTAN RKYTGGRFII DATA SEQUENCE DFLERAHQGV LEYDFNIEHX YNAGSLVVXI GNYHFKGPGE QFGKPGKIID DATA SEQUENCE VAIPAVTSLK LDXLNRRVTE HVDLIDYQTX SDQLAXQ 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.608 176.600 0.013 0.000 1.382 17 E CA 0.000 56.407 56.400 0.011 0.000 0.976 17 E CB 0.000 29.707 29.700 0.011 0.000 0.812 20 Q N 0.452 120.266 119.800 0.023 0.000 2.135 20 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 20 Q C 1.044 177.064 176.000 0.034 0.000 0.981 20 Q CA 1.846 57.666 55.803 0.029 0.000 0.856 20 Q CB 0.049 28.803 28.738 0.027 0.000 0.902 20 Q HN 0.589 nan 8.270 nan 0.000 0.425 21 E N 0.761 120.977 120.200 0.026 0.000 2.077 21 E HA -0.178 4.172 4.350 0.000 0.000 0.193 21 E C 2.085 178.696 176.600 0.019 0.000 0.989 21 E CA 1.142 57.556 56.400 0.023 0.000 0.800 21 E CB -0.147 29.560 29.700 0.012 0.000 0.746 21 E HN 0.420 nan 8.360 nan 0.000 0.452 22 Q N 0.313 120.120 119.800 0.012 0.000 2.119 22 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 22 Q C 2.256 178.270 176.000 0.023 0.000 0.972 22 Q CA 1.187 56.993 55.803 0.005 0.000 0.847 22 Q CB -0.115 28.620 28.738 -0.005 0.000 0.903 22 Q HN 0.405 nan 8.270 nan 0.000 0.433 23 Q N 0.229 120.049 119.800 0.033 0.000 2.124 23 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 23 Q C 2.100 178.146 176.000 0.076 0.000 0.977 23 Q CA 0.976 56.807 55.803 0.046 0.000 0.850 23 Q CB -0.115 28.649 28.738 0.044 0.000 0.901 23 Q HN 0.245 nan 8.270 nan 0.000 0.429 24 L N 0.505 121.782 121.223 0.091 0.000 2.109 24 L HA -0.046 4.294 4.340 0.000 0.000 0.207 24 L C 2.176 179.125 176.870 0.131 0.000 1.086 24 L CA 1.719 56.653 54.840 0.156 0.000 0.760 24 L CB -0.694 41.465 42.059 0.166 0.000 0.910 24 L HN 0.107 nan 8.230 nan 0.000 0.437 25 A N -1.084 121.775 122.820 0.065 0.000 1.908 25 A HA -0.183 4.137 4.320 0.000 0.000 0.218 25 A C 2.264 179.900 177.584 0.086 0.000 1.181 25 A CA 2.162 54.226 52.037 0.045 0.000 0.627 25 A CB -1.114 17.893 19.000 0.010 0.000 0.818 25 A HN 0.293 nan 8.150 nan 0.000 0.445 26 V N 0.196 120.151 119.914 0.069 0.000 2.358 26 V HA -0.266 3.854 4.120 0.000 0.000 0.246 26 V C 2.532 178.664 176.094 0.064 0.000 1.047 26 V CA 2.349 64.686 62.300 0.062 0.000 1.035 26 V CB -0.662 31.183 31.823 0.037 0.000 0.658 26 V HN 0.710 nan 8.190 nan 0.000 0.452 27 K N -0.521 119.934 120.400 0.092 0.000 2.032 27 K HA -0.215 4.105 4.320 0.000 0.000 0.209 27 K C 1.346 177.965 176.600 0.032 0.000 1.048 27 K CA 1.320 57.681 56.287 0.123 0.000 0.927 27 K CB -0.292 32.358 32.500 0.250 0.000 0.712 27 K HN 0.469 nan 8.250 nan 0.000 0.441 31 A N 1.176 123.971 122.820 -0.043 0.000 1.902 31 A HA -0.091 4.230 4.320 0.000 0.000 0.217 31 A C 2.126 179.699 177.584 -0.019 0.000 1.181 31 A CA 1.562 53.587 52.037 -0.019 0.000 0.623 31 A CB -0.517 18.492 19.000 0.015 0.000 0.818 31 A HN 0.215 nan 8.150 nan 0.000 0.443 32 L N 0.535 121.692 121.223 -0.109 0.000 1.994 32 L HA -0.151 4.189 4.340 0.000 0.000 0.208 32 L C 2.779 179.792 176.870 0.239 0.000 1.071 32 L CA 3.128 57.981 54.840 0.022 0.000 0.745 32 L CB -1.096 40.883 42.059 -0.133 0.000 0.892 32 L HN 0.569 nan 8.230 nan 0.000 0.431 33 T N -2.866 111.790 114.554 0.170 0.000 2.951 33 T HA -0.173 4.177 4.350 0.000 0.000 0.268 33 T C 1.549 176.331 174.700 0.137 0.000 1.073 33 T CA 1.054 63.282 62.100 0.214 0.000 1.134 33 T CB -0.565 68.300 68.868 -0.006 0.000 0.884 33 T HN 0.691 nan 8.240 nan 0.000 0.479 34 E N 0.815 121.051 120.200 0.060 0.000 2.489 34 E HA -0.058 4.292 4.350 0.000 0.000 0.193 34 E C 0.116 176.705 176.600 -0.017 0.000 1.057 34 E CA -0.129 56.264 56.400 -0.012 0.000 0.866 34 E CB -0.833 28.857 29.700 -0.017 0.000 0.916 34 E HN 0.770 nan 8.360 nan 0.000 0.500 35 H N 0.385 119.387 119.070 -0.113 0.000 2.791 35 H HA -0.146 4.410 4.556 0.000 0.000 0.302 35 H C -0.708 174.249 175.328 -0.619 0.000 1.198 35 H CA 0.266 56.049 56.048 -0.442 0.000 1.145 35 H CB -1.191 28.279 29.762 -0.486 0.000 1.385 35 H HN 0.286 nan 8.280 nan 0.000 0.409 36 D N 0.242 120.546 120.400 -0.161 0.000 2.508 36 D HA 0.003 4.643 4.640 0.000 0.000 0.224 36 D C 0.724 177.029 176.300 0.008 0.000 1.171 36 D CA -0.128 53.818 54.000 -0.090 0.000 1.006 36 D CB -0.178 40.620 40.800 -0.004 0.000 1.073 36 D HN 0.286 nan 8.370 nan 0.000 0.513 37 Y N 1.760 122.095 120.300 0.058 0.000 2.352 37 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 37 Y C 2.355 178.285 175.900 0.052 0.000 1.136 37 Y CA 0.632 58.759 58.100 0.044 0.000 1.227 37 Y CB -0.324 38.142 38.460 0.010 0.000 0.991 37 Y HN 0.331 nan 8.280 nan 0.000 0.545 38 K N -0.226 120.280 120.400 0.177 0.000 2.057 38 K HA -0.148 4.172 4.320 0.000 0.000 0.207 38 K C 1.764 178.429 176.600 0.107 0.000 1.049 38 K CA 1.886 58.243 56.287 0.117 0.000 0.931 38 K CB -0.096 32.451 32.500 0.077 0.000 0.714 38 K HN 0.206 nan 8.250 nan 0.000 0.440 39 T N 1.578 116.203 114.554 0.118 0.000 2.851 39 T HA -0.095 4.256 4.350 0.000 0.000 0.262 39 T C 1.651 176.488 174.700 0.228 0.000 1.043 39 T CA 0.888 63.075 62.100 0.143 0.000 1.140 39 T CB -0.152 68.810 68.868 0.157 0.000 0.872 39 T HN 0.120 nan 8.240 nan 0.000 0.446 40 L N 1.254 122.609 121.223 0.220 0.000 2.042 40 L HA 0.014 4.354 4.340 0.000 0.000 0.210 40 L C 2.124 179.063 176.870 0.116 0.000 1.076 40 L CA 1.366 56.329 54.840 0.204 0.000 0.749 40 L CB -0.740 41.428 42.059 0.181 0.000 0.893 40 L HN 0.152 nan 8.230 nan 0.000 0.432 41 I N -0.395 120.263 120.570 0.146 0.000 2.423 41 I HA -0.264 3.906 4.170 0.000 0.000 0.254 41 I C 2.454 178.623 176.117 0.088 0.000 1.151 41 I CA 1.895 63.283 61.300 0.147 0.000 1.421 41 I CB -0.701 37.383 38.000 0.141 0.000 1.079 41 I HN 0.608 nan 8.210 nan 0.000 0.431 42 T N -2.610 111.964 114.554 0.033 0.000 2.977 42 T HA -0.161 4.189 4.350 0.000 0.000 0.271 42 T C 1.593 176.194 174.700 -0.166 0.000 1.105 42 T CA 1.107 63.156 62.100 -0.085 0.000 1.116 42 T CB -0.910 67.845 68.868 -0.189 0.000 0.878 42 T HN 0.297 nan 8.240 nan 0.000 0.509 43 F N 0.240 120.135 119.950 -0.091 0.000 2.789 43 F HA 0.373 4.900 4.527 0.000 0.000 0.300 43 F C 0.089 175.868 175.800 -0.035 0.000 1.132 43 F CA -0.662 57.274 58.000 -0.106 0.000 1.404 43 F CB 0.100 39.032 39.000 -0.114 0.000 1.114 43 F HN 0.130 nan 8.300 nan 0.000 0.584 44 Y N 0.384 120.851 120.300 0.278 0.000 2.468 44 Y HA 0.372 4.922 4.550 0.000 0.000 0.342 44 Y C 0.141 176.117 175.900 0.127 0.000 1.021 44 Y CA -2.447 55.778 58.100 0.207 0.000 1.079 44 Y CB 0.818 39.404 38.460 0.210 0.000 1.226 44 Y HN -0.094 nan 8.280 nan 0.000 0.460 45 N N 0.467 119.342 118.700 0.293 0.000 3.091 45 N HA 0.299 5.040 4.740 0.000 0.000 0.329 45 N C 0.537 176.133 175.510 0.143 0.000 1.430 45 N CA -1.034 52.120 53.050 0.174 0.000 0.755 45 N CB 0.552 39.110 38.487 0.119 0.000 1.626 45 N HN 0.561 nan 8.380 nan 0.000 0.614 46 R N -1.318 119.244 120.500 0.103 0.000 2.241 46 R HA 0.031 4.371 4.340 0.000 0.000 0.224 46 R C -0.449 175.902 176.300 0.084 0.000 1.101 46 R CA 1.401 57.559 56.100 0.096 0.000 0.995 46 R CB -0.371 29.979 30.300 0.083 0.000 0.870 46 R HN 0.432 nan 8.270 nan 0.000 0.463 47 D N 0.610 121.057 120.400 0.077 0.000 2.354 47 D HA 0.059 4.700 4.640 0.000 0.000 0.209 47 D C -0.177 176.162 176.300 0.065 0.000 1.015 47 D CA 0.286 54.321 54.000 0.058 0.000 0.867 47 D CB 0.377 41.206 40.800 0.049 0.000 0.933 47 D HN 0.093 nan 8.370 nan 0.000 0.520 48 S N 0.947 116.706 115.700 0.097 0.000 2.525 48 S HA 0.123 4.593 4.470 0.000 0.000 0.285 48 S C 0.605 175.243 174.600 0.064 0.000 1.283 48 S CA 0.008 58.279 58.200 0.118 0.000 1.072 48 S CB 0.551 63.877 63.200 0.209 0.000 0.867 48 S HN 0.111 nan 8.310 nan 0.000 0.492 49 I N 3.923 124.545 120.570 0.087 0.000 2.339 49 I HA 0.339 4.509 4.170 0.000 0.000 0.290 49 I C -0.509 175.704 176.117 0.160 0.000 0.994 49 I CA -0.486 60.859 61.300 0.076 0.000 1.191 49 I CB 0.907 38.919 38.000 0.020 0.000 1.343 49 I HN 0.510 nan 8.210 nan 0.000 0.458 50 F N 8.323 128.292 119.950 0.030 0.000 2.388 50 F HA 0.496 5.023 4.527 0.000 0.000 0.358 50 F C -1.225 174.637 175.800 0.103 0.000 1.122 50 F CA -0.718 57.312 58.000 0.050 0.000 1.056 50 F CB 0.833 39.821 39.000 -0.021 0.000 1.155 50 F HN 0.246 nan 8.300 nan 0.000 0.461 51 F N 7.131 126.846 119.950 -0.393 0.000 2.496 51 F HA 0.282 4.809 4.527 0.000 0.000 0.341 51 F C -0.713 174.886 175.800 -0.335 0.000 1.134 51 F CA -1.533 56.318 58.000 -0.248 0.000 0.968 51 F CB 0.609 39.522 39.000 -0.146 0.000 1.205 51 F HN 0.404 nan 8.300 nan 0.000 0.436 52 D N 5.906 126.256 120.400 -0.083 0.000 2.422 52 D HA 0.102 4.742 4.640 0.000 0.000 0.227 52 D C 0.937 177.003 176.300 -0.389 0.000 1.190 52 D CA 0.175 54.083 54.000 -0.155 0.000 0.905 52 D CB 0.837 41.730 40.800 0.154 0.000 1.034 52 D HN 0.672 nan 8.370 nan 0.000 0.507 53 K N 1.038 120.996 120.400 -0.737 0.000 2.148 53 K HA -0.093 4.227 4.320 0.000 0.000 0.204 53 K C 1.729 178.120 176.600 -0.348 0.000 1.050 53 K CA 1.288 57.006 56.287 -0.949 0.000 0.942 53 K CB 0.322 32.327 32.500 -0.825 0.000 0.724 53 K HN 0.463 nan 8.250 nan 0.000 0.446 54 T N -1.618 112.849 114.554 -0.146 0.000 2.904 54 T HA 0.016 4.366 4.350 0.000 0.000 0.267 54 T C 1.861 176.625 174.700 0.106 0.000 1.059 54 T CA 0.870 62.987 62.100 0.028 0.000 1.137 54 T CB 0.025 68.955 68.868 0.104 0.000 0.879 54 T HN 0.115 nan 8.240 nan 0.000 0.467 55 A N 1.349 124.234 122.820 0.107 0.000 2.218 55 A HA 0.313 4.633 4.320 0.000 0.000 0.209 55 A C 1.132 178.710 177.584 -0.011 0.000 1.168 55 A CA 0.361 52.404 52.037 0.011 0.000 0.804 55 A CB -0.752 18.247 19.000 -0.002 0.000 0.834 55 A HN 0.491 nan 8.150 nan 0.000 0.482 56 N N -0.395 118.303 118.700 -0.003 0.000 2.725 56 N HA -0.169 4.572 4.740 0.000 0.000 0.251 56 N C -0.607 174.961 175.510 0.097 0.000 1.031 56 N CA 0.827 53.931 53.050 0.089 0.000 0.720 56 N CB -1.197 37.326 38.487 0.059 0.000 0.930 56 N HN 0.643 nan 8.380 nan 0.000 0.543 57 R N 0.608 121.159 120.500 0.086 0.000 2.480 57 R HA 0.395 4.735 4.340 0.000 0.000 0.306 57 R C -0.356 175.889 176.300 -0.092 0.000 0.958 57 R CA -0.778 55.265 56.100 -0.095 0.000 0.861 57 R CB 1.782 32.014 30.300 -0.113 0.000 1.171 57 R HN 0.138 nan 8.270 nan 0.000 0.445 58 K N 2.883 123.031 120.400 -0.420 0.000 2.324 58 K HA 0.404 4.724 4.320 0.000 0.000 0.253 58 K C -1.603 174.500 176.600 -0.828 0.000 0.932 58 K CA -0.646 55.391 56.287 -0.417 0.000 0.799 58 K CB 1.210 33.441 32.500 -0.448 0.000 1.154 58 K HN 0.437 nan 8.250 nan 0.000 0.425 59 Y N 0.791 121.054 120.300 -0.061 0.000 2.373 59 Y HA 0.313 4.863 4.550 0.000 0.000 0.336 59 Y C -0.497 175.383 175.900 -0.033 0.000 0.979 59 Y CA -0.793 57.255 58.100 -0.087 0.000 1.080 59 Y CB 2.577 40.946 38.460 -0.152 0.000 1.190 59 Y HN 0.386 nan 8.280 nan 0.000 0.446 60 T N 2.348 116.946 114.554 0.072 0.000 2.812 60 T HA 0.717 5.067 4.350 0.000 0.000 0.282 60 T C -0.117 174.673 174.700 0.150 0.000 0.990 60 T CA -0.537 61.595 62.100 0.053 0.000 0.960 60 T CB 1.288 70.140 68.868 -0.027 0.000 0.948 60 T HN 1.131 nan 8.240 nan 0.000 0.438 61 G N 1.484 110.335 108.800 0.084 0.000 2.784 61 G HA2 0.167 4.128 3.960 0.000 0.000 0.686 61 G HA3 0.167 4.128 3.960 0.000 0.000 0.686 61 G C 0.783 175.674 174.900 -0.015 0.000 1.156 61 G CA -0.262 44.896 45.100 0.096 0.000 0.757 61 G HN 0.991 nan 8.290 nan 0.000 0.642 62 G N 0.654 109.446 108.800 -0.012 0.000 2.476 62 G HA2 -0.254 3.707 3.960 0.000 0.000 0.218 62 G HA3 -0.254 3.707 3.960 0.000 0.000 0.218 62 G C 1.716 176.566 174.900 -0.082 0.000 1.164 62 G CA 1.772 46.886 45.100 0.023 0.000 0.768 62 G HN 1.003 nan 8.290 nan 0.000 0.560 63 R N -0.588 119.795 120.500 -0.194 0.000 2.103 63 R HA -0.104 4.236 4.340 0.000 0.000 0.242 63 R C 2.273 178.274 176.300 -0.498 0.000 1.142 63 R CA 1.718 57.566 56.100 -0.419 0.000 0.960 63 R CB -0.369 29.534 30.300 -0.661 0.000 0.858 63 R HN 0.412 nan 8.270 nan 0.000 0.439 64 F N 0.169 120.076 119.950 -0.072 0.000 2.335 64 F HA 0.065 4.592 4.527 0.000 0.000 0.296 64 F C 2.082 177.804 175.800 -0.131 0.000 1.091 64 F CA 0.477 58.442 58.000 -0.059 0.000 1.399 64 F CB -0.188 38.825 39.000 0.023 0.000 1.067 64 F HN -0.038 nan 8.300 nan 0.000 0.520 65 I N -0.079 120.465 120.570 -0.043 0.000 2.179 65 I HA -0.291 3.879 4.170 0.000 0.000 0.242 65 I C 2.294 178.281 176.117 -0.217 0.000 1.088 65 I CA 1.472 62.671 61.300 -0.168 0.000 1.357 65 I CB -0.462 37.350 38.000 -0.313 0.000 1.051 65 I HN 0.051 nan 8.210 nan 0.000 0.409 66 I N 0.690 121.119 120.570 -0.233 0.000 2.286 66 I HA -0.307 3.863 4.170 0.000 0.000 0.248 66 I C 2.201 178.042 176.117 -0.460 0.000 1.115 66 I CA 1.662 62.709 61.300 -0.421 0.000 1.392 66 I CB -0.415 37.279 38.000 -0.510 0.000 1.065 66 I HN 0.290 nan 8.210 nan 0.000 0.418 67 D N 0.859 121.062 120.400 -0.328 0.000 2.117 67 D HA -0.285 4.355 4.640 0.000 0.000 0.197 67 D C 2.072 178.203 176.300 -0.281 0.000 0.987 67 D CA 1.264 55.107 54.000 -0.262 0.000 0.829 67 D CB -0.116 40.595 40.800 -0.148 0.000 0.961 67 D HN 0.291 nan 8.370 nan 0.000 0.460 68 F N 0.933 120.566 119.950 -0.527 0.000 2.102 68 F HA -0.088 4.439 4.527 0.000 0.000 0.298 68 F C 1.768 177.194 175.800 -0.623 0.000 1.105 68 F CA 1.318 58.878 58.000 -0.733 0.000 1.239 68 F CB -0.592 37.570 39.000 -1.397 0.000 0.991 68 F HN 0.016 nan 8.300 nan 0.000 0.474 69 L N 0.151 120.760 121.223 -1.023 0.000 2.083 69 L HA -0.178 4.162 4.340 0.000 0.000 0.209 69 L C 2.622 179.061 176.870 -0.718 0.000 1.083 69 L CA 1.327 55.519 54.840 -1.081 0.000 0.752 69 L CB -0.823 40.887 42.059 -0.583 0.000 0.899 69 L HN 0.129 nan 8.230 nan 0.000 0.433 70 E N 0.076 119.983 120.200 -0.489 0.000 2.077 70 E HA -0.250 4.100 4.350 0.000 0.000 0.193 70 E C 2.204 178.668 176.600 -0.226 0.000 0.989 70 E CA 1.195 57.437 56.400 -0.264 0.000 0.800 70 E CB -0.128 29.443 29.700 -0.216 0.000 0.746 70 E HN 0.416 nan 8.360 nan 0.000 0.452 71 R N 0.439 120.757 120.500 -0.303 0.000 2.062 71 R HA -0.033 4.307 4.340 0.000 0.000 0.229 71 R C 2.246 178.373 176.300 -0.287 0.000 1.128 71 R CA 1.368 57.329 56.100 -0.231 0.000 0.960 71 R CB -0.207 29.980 30.300 -0.188 0.000 0.855 71 R HN 0.096 nan 8.270 nan 0.000 0.432 72 A N 0.152 122.644 122.820 -0.547 0.000 1.930 72 A HA -0.144 4.176 4.320 0.000 0.000 0.217 72 A C 1.162 178.557 177.584 -0.315 0.000 1.175 72 A CA 1.457 53.132 52.037 -0.603 0.000 0.627 72 A CB -0.568 17.751 19.000 -1.135 0.000 0.815 72 A HN 0.648 nan 8.150 nan 0.000 0.443 73 H N -1.463 117.490 119.070 -0.196 0.000 2.487 73 H HA 0.172 4.728 4.556 0.000 0.000 0.290 73 H C 0.247 175.678 175.328 0.171 0.000 1.081 73 H CA -0.644 55.455 56.048 0.085 0.000 1.116 73 H CB 0.275 30.123 29.762 0.143 0.000 1.560 73 H HN 0.337 nan 8.280 nan 0.000 0.548 74 Q N 1.086 120.989 119.800 0.171 0.000 2.269 74 Q HA -0.043 4.297 4.340 0.000 0.000 0.300 74 Q C 1.055 177.154 176.000 0.165 0.000 1.070 74 Q CA 1.146 57.028 55.803 0.132 0.000 0.957 74 Q CB 0.464 29.238 28.738 0.061 0.000 1.131 74 Q HN 0.839 nan 8.270 nan 0.000 0.377 75 G N 2.830 111.700 108.800 0.117 0.000 2.153 75 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 75 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 75 G C 0.263 175.179 174.900 0.027 0.000 0.994 75 G CA 0.293 45.435 45.100 0.071 0.000 0.698 75 G HN 0.689 nan 8.290 nan 0.000 0.521 76 V N -0.101 119.824 119.914 0.020 0.000 2.720 76 V HA 0.268 4.388 4.120 0.000 0.000 0.307 76 V C 1.760 177.716 176.094 -0.230 0.000 1.071 76 V CA 1.098 63.283 62.300 -0.191 0.000 1.199 76 V CB 0.944 32.616 31.823 -0.251 0.000 0.900 76 V HN 0.270 nan 8.190 nan 0.000 0.494 77 L N 4.662 125.691 121.223 -0.323 0.000 2.221 77 L HA 0.419 4.759 4.340 0.000 0.000 0.202 77 L C 1.054 177.777 176.870 -0.244 0.000 1.074 77 L CA 1.167 55.867 54.840 -0.234 0.000 0.795 77 L CB -0.233 41.706 42.059 -0.201 0.000 0.960 77 L HN 0.847 nan 8.230 nan 0.000 0.458 78 E N -1.548 118.437 120.200 -0.358 0.000 2.335 78 E HA 0.307 4.657 4.350 0.000 0.000 0.280 78 E C -1.941 174.476 176.600 -0.306 0.000 0.918 78 E CA -0.645 55.594 56.400 -0.268 0.000 0.765 78 E CB 1.874 31.459 29.700 -0.191 0.000 1.218 78 E HN -0.114 nan 8.360 nan 0.000 0.425 79 Y N 2.848 122.967 120.300 -0.300 0.000 2.399 79 Y HA 0.440 4.990 4.550 0.000 0.000 0.327 79 Y C -1.832 174.047 175.900 -0.035 0.000 1.111 79 Y CA -0.777 57.200 58.100 -0.204 0.000 1.047 79 Y CB 1.628 39.951 38.460 -0.227 0.000 1.259 79 Y HN 0.527 nan 8.280 nan 0.000 0.434 80 D N 4.451 124.687 120.400 -0.273 0.000 2.655 80 D HA 0.240 4.880 4.640 0.000 0.000 0.229 80 D C -1.940 174.248 176.300 -0.186 0.000 1.229 80 D CA -0.333 53.545 54.000 -0.204 0.000 0.807 80 D CB 2.453 43.236 40.800 -0.028 0.000 1.514 80 D HN 0.331 nan 8.370 nan 0.000 0.444 81 F N 2.310 122.045 119.950 -0.359 0.000 2.347 81 F HA 0.342 4.869 4.527 0.000 0.000 0.366 81 F C -0.481 175.139 175.800 -0.301 0.000 1.107 81 F CA -0.892 56.817 58.000 -0.485 0.000 1.058 81 F CB 0.447 39.116 39.000 -0.553 0.000 1.236 81 F HN -0.011 nan 8.300 nan 0.000 0.456 82 N N 7.887 126.303 118.700 -0.474 0.000 2.437 82 N HA 0.265 5.005 4.740 0.000 0.000 0.243 82 N C -0.333 174.766 175.510 -0.684 0.000 1.041 82 N CA -0.100 52.685 53.050 -0.442 0.000 0.940 82 N CB 1.354 39.707 38.487 -0.223 0.000 1.133 82 N HN 0.569 nan 8.380 nan 0.000 0.506 83 I N 1.885 122.047 120.570 -0.680 0.000 2.396 83 I HA 0.019 4.189 4.170 0.000 0.000 0.289 83 I C 1.432 177.372 176.117 -0.294 0.000 1.056 83 I CA 0.044 60.971 61.300 -0.620 0.000 1.365 83 I CB 0.870 38.591 38.000 -0.465 0.000 1.407 83 I HN 0.413 nan 8.210 nan 0.000 0.509 84 E N 3.358 123.438 120.200 -0.199 0.000 2.166 84 E HA 0.002 4.352 4.350 0.000 0.000 0.192 84 E C -0.052 176.587 176.600 0.066 0.000 0.967 84 E CA 0.533 56.897 56.400 -0.061 0.000 0.840 84 E CB 0.396 30.074 29.700 -0.036 0.000 0.795 84 E HN 0.580 nan 8.360 nan 0.000 0.470 88 N N 1.120 119.885 118.700 0.109 0.000 2.396 88 N HA 0.742 5.482 4.740 0.000 0.000 0.275 88 N C -1.977 173.589 175.510 0.093 0.000 1.218 88 N CA -0.459 52.613 53.050 0.037 0.000 0.812 88 N CB 2.423 40.910 38.487 0.001 0.000 1.592 88 N HN 1.331 nan 8.380 nan 0.000 0.480 89 A N 0.665 123.521 122.820 0.061 0.000 2.483 89 A HA 0.717 5.037 4.320 0.000 0.000 0.308 89 A C 1.018 178.622 177.584 0.033 0.000 1.291 89 A CA 0.173 52.246 52.037 0.060 0.000 0.774 89 A CB -0.246 18.797 19.000 0.072 0.000 1.134 89 A HN 1.512 nan 8.150 nan 0.000 0.471 90 G N 1.864 110.682 108.800 0.029 0.000 2.611 90 G HA2 -0.291 3.670 3.960 0.000 0.000 0.301 90 G HA3 -0.291 3.670 3.960 0.000 0.000 0.301 90 G C 1.149 176.057 174.900 0.013 0.000 1.233 90 G CA 0.642 45.754 45.100 0.021 0.000 0.993 90 G HN 1.320 nan 8.290 nan 0.000 0.553 91 S N 0.090 115.797 115.700 0.010 0.000 2.650 91 S HA 0.292 4.762 4.470 0.000 0.000 0.219 91 S C 0.528 175.123 174.600 -0.009 0.000 0.960 91 S CA 0.580 58.783 58.200 0.004 0.000 0.925 91 S CB 0.015 63.221 63.200 0.010 0.000 0.775 91 S HN 0.702 nan 8.310 nan 0.000 0.525 92 L N 2.506 123.722 121.223 -0.012 0.000 2.257 92 L HA 0.465 4.805 4.340 0.000 0.000 0.290 92 L C -0.813 176.020 176.870 -0.061 0.000 1.044 92 L CA -0.196 54.625 54.840 -0.031 0.000 0.810 92 L CB 0.918 42.966 42.059 -0.017 0.000 1.193 92 L HN -0.113 nan 8.230 nan 0.000 0.425 93 V N 6.164 126.022 119.914 -0.094 0.000 2.417 93 V HA 0.601 4.721 4.120 0.000 0.000 0.291 93 V C 0.098 176.068 176.094 -0.208 0.000 1.024 93 V CA -0.530 61.688 62.300 -0.137 0.000 0.861 93 V CB 1.631 33.397 31.823 -0.094 0.000 0.985 93 V HN 0.604 nan 8.190 nan 0.000 0.436 97 G N 4.223 113.051 108.800 0.048 0.000 2.474 97 G HA2 0.344 4.304 3.960 0.000 0.000 0.234 97 G HA3 0.344 4.304 3.960 0.000 0.000 0.234 97 G C -2.149 172.764 174.900 0.022 0.000 1.204 97 G CA -0.405 44.607 45.100 -0.145 0.000 0.939 97 G HN 0.547 nan 8.290 nan 0.000 0.491 98 N N -0.609 118.049 118.700 -0.071 0.000 2.336 98 N HA 0.420 5.160 4.740 0.000 0.000 0.290 98 N C -1.894 173.686 175.510 0.116 0.000 1.058 98 N CA -0.364 52.737 53.050 0.084 0.000 0.865 98 N CB 2.117 40.624 38.487 0.034 0.000 1.581 98 N HN 0.343 nan 8.380 nan 0.000 0.480 99 Y N 2.311 122.794 120.300 0.305 0.000 2.383 99 Y HA 0.184 4.734 4.550 0.000 0.000 0.344 99 Y C 0.716 176.787 175.900 0.286 0.000 0.986 99 Y CA -0.428 57.843 58.100 0.285 0.000 1.175 99 Y CB 0.516 39.147 38.460 0.285 0.000 1.152 99 Y HN 0.366 nan 8.280 nan 0.000 0.511 100 H N 5.373 124.592 119.070 0.248 0.000 2.552 100 H HA 0.284 4.840 4.556 0.000 0.000 0.311 100 H C -1.729 173.808 175.328 0.348 0.000 1.071 100 H CA -0.622 55.554 56.048 0.212 0.000 1.307 100 H CB 0.661 30.471 29.762 0.080 0.000 1.416 100 H HN 0.652 nan 8.280 nan 0.000 0.464 101 F N 5.754 125.626 119.950 -0.129 0.000 2.536 101 F HA 0.323 4.850 4.527 0.000 0.000 0.322 101 F C -1.309 174.294 175.800 -0.327 0.000 1.144 101 F CA -0.829 57.092 58.000 -0.132 0.000 0.924 101 F CB 1.216 40.249 39.000 0.056 0.000 1.181 101 F HN 0.454 nan 8.300 nan 0.000 0.438 102 K N 5.027 124.880 120.400 -0.912 0.000 2.323 102 K HA 0.818 5.138 4.320 0.000 0.000 0.259 102 K C -0.710 175.372 176.600 -0.863 0.000 0.947 102 K CA -0.529 55.385 56.287 -0.622 0.000 0.819 102 K CB 1.541 33.820 32.500 -0.368 0.000 1.109 102 K HN 0.953 nan 8.250 nan 0.000 0.429 103 G N 3.210 111.724 108.800 -0.476 0.000 2.441 103 G HA2 0.271 4.231 3.960 0.000 0.000 0.294 103 G HA3 0.271 4.231 3.960 0.000 0.000 0.294 103 G C -3.215 171.720 174.900 0.058 0.000 1.393 103 G CA -0.991 43.964 45.100 -0.242 0.000 0.796 103 G HN 0.344 nan 8.290 nan 0.000 0.494 104 P HA 0.208 nan 4.420 nan 0.000 0.266 104 P C 0.917 178.363 177.300 0.244 0.000 1.195 104 P CA 0.587 63.776 63.100 0.149 0.000 0.768 104 P CB 0.990 32.778 31.700 0.145 0.000 0.838 105 G N 2.012 110.917 108.800 0.175 0.000 2.985 105 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 105 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 105 G C 1.137 176.210 174.900 0.287 0.000 1.165 105 G CA 0.081 45.317 45.100 0.227 0.000 0.776 105 G HN 0.366 nan 8.290 nan 0.000 0.541 106 E N 0.566 120.891 120.200 0.208 0.000 2.070 106 E HA -0.176 4.174 4.350 0.000 0.000 0.197 106 E C 2.782 179.444 176.600 0.103 0.000 1.004 106 E CA 1.671 58.150 56.400 0.131 0.000 0.805 106 E CB -0.298 29.454 29.700 0.087 0.000 0.744 106 E HN 0.542 nan 8.360 nan 0.000 0.451 107 Q N -0.900 118.952 119.800 0.087 0.000 2.415 107 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 107 Q C 0.805 176.619 176.000 -0.311 0.000 0.946 107 Q CA 0.417 56.144 55.803 -0.127 0.000 0.951 107 Q CB -0.791 27.809 28.738 -0.230 0.000 1.026 107 Q HN 0.445 nan 8.270 nan 0.000 0.510 108 F N -0.164 119.783 119.950 -0.006 0.000 2.688 108 F HA 0.635 5.162 4.527 0.000 0.000 0.310 108 F C 1.716 177.523 175.800 0.011 0.000 1.098 108 F CA -0.337 57.662 58.000 -0.002 0.000 1.228 108 F CB 0.882 39.894 39.000 0.021 0.000 1.042 108 F HN 0.346 nan 8.300 nan 0.000 0.557 109 G N 0.828 109.715 108.800 0.144 0.000 2.147 109 G HA2 -0.269 3.692 3.960 0.000 0.000 0.244 109 G HA3 -0.269 3.692 3.960 0.000 0.000 0.244 109 G C 0.392 175.355 174.900 0.105 0.000 1.005 109 G CA -0.128 45.030 45.100 0.097 0.000 0.713 109 G HN 0.186 nan 8.290 nan 0.000 0.515 110 K N 0.685 121.165 120.400 0.133 0.000 3.163 110 K HA 0.264 4.584 4.320 0.000 0.000 0.186 110 K C -2.572 174.082 176.600 0.090 0.000 1.111 110 K CA -1.436 54.912 56.287 0.101 0.000 0.918 110 K CB 2.015 34.573 32.500 0.097 0.000 1.059 110 K HN 0.323 nan 8.250 nan 0.000 0.558 111 P HA -0.032 nan 4.420 nan 0.000 0.266 111 P C 0.802 178.132 177.300 0.050 0.000 1.195 111 P CA 0.932 64.069 63.100 0.062 0.000 0.768 111 P CB 0.683 32.412 31.700 0.048 0.000 0.838 112 G N 1.289 110.116 108.800 0.046 0.000 2.159 112 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 112 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 112 G C 0.006 174.925 174.900 0.031 0.000 0.977 112 G CA 0.207 45.327 45.100 0.035 0.000 0.652 112 G HN 0.613 nan 8.290 nan 0.000 0.531 113 K N -0.477 119.946 120.400 0.038 0.000 2.395 113 K HA 0.707 5.027 4.320 0.000 0.000 0.247 113 K C -0.354 176.262 176.600 0.027 0.000 0.973 113 K CA -1.197 55.107 56.287 0.028 0.000 0.828 113 K CB 1.650 34.166 32.500 0.028 0.000 1.272 113 K HN -0.010 nan 8.250 nan 0.000 0.439 114 I N 3.668 124.243 120.570 0.008 0.000 2.315 114 I HA 0.219 4.389 4.170 0.000 0.000 0.291 114 I C 0.087 176.188 176.117 -0.025 0.000 1.006 114 I CA -0.701 60.593 61.300 -0.010 0.000 1.265 114 I CB 0.319 38.303 38.000 -0.026 0.000 1.387 114 I HN 0.533 nan 8.210 nan 0.000 0.475 115 I N 3.545 124.083 120.570 -0.053 0.000 2.664 115 I HA 0.672 4.842 4.170 0.000 0.000 0.308 115 I C -0.315 175.754 176.117 -0.080 0.000 0.984 115 I CA -0.199 61.053 61.300 -0.081 0.000 1.213 115 I CB 1.284 39.182 38.000 -0.171 0.000 1.379 115 I HN 0.340 nan 8.210 nan 0.000 0.501 116 D N 3.378 123.760 120.400 -0.029 0.000 2.602 116 D HA 0.556 5.196 4.640 0.000 0.000 0.245 116 D C -1.365 174.994 176.300 0.099 0.000 1.325 116 D CA -0.160 53.863 54.000 0.039 0.000 0.952 116 D CB 1.839 42.681 40.800 0.071 0.000 1.317 116 D HN 0.702 nan 8.370 nan 0.000 0.577 117 V N 0.341 120.353 119.914 0.163 0.000 2.962 117 V HA 1.020 5.140 4.120 0.000 0.000 0.313 117 V C -0.770 175.507 176.094 0.304 0.000 1.099 117 V CA -1.076 61.337 62.300 0.189 0.000 0.971 117 V CB 1.707 33.620 31.823 0.149 0.000 1.028 117 V HN 0.638 nan 8.190 nan 0.000 0.430 118 A N 4.754 127.716 122.820 0.237 0.000 2.466 118 A HA 0.847 5.167 4.320 0.000 0.000 0.291 118 A C -0.743 176.955 177.584 0.190 0.000 1.234 118 A CA -0.397 51.779 52.037 0.232 0.000 0.752 118 A CB 0.351 19.428 19.000 0.129 0.000 1.153 118 A HN 0.895 nan 8.150 nan 0.000 0.458 119 I N 3.388 124.100 120.570 0.238 0.000 2.330 119 I HA 0.307 4.477 4.170 0.000 0.000 0.289 119 I C -2.446 173.791 176.117 0.201 0.000 1.001 119 I CA -2.310 59.108 61.300 0.197 0.000 1.193 119 I CB 2.050 40.170 38.000 0.201 0.000 1.345 119 I HN 0.330 nan 8.210 nan 0.000 0.461 120 P HA 0.182 nan 4.420 nan 0.000 0.266 120 P C -0.725 176.663 177.300 0.148 0.000 1.195 120 P CA 0.089 63.263 63.100 0.124 0.000 0.768 120 P CB 0.793 32.540 31.700 0.079 0.000 0.838 121 A N 2.179 125.117 122.820 0.197 0.000 2.608 121 A HA 0.624 4.944 4.320 0.000 0.000 0.292 121 A C -1.570 176.149 177.584 0.225 0.000 1.066 121 A CA -0.477 51.698 52.037 0.230 0.000 0.676 121 A CB 1.124 20.395 19.000 0.451 0.000 1.277 121 A HN 0.254 nan 8.150 nan 0.000 0.413 122 V N 0.922 120.936 119.914 0.166 0.000 2.540 122 V HA 0.727 4.847 4.120 0.000 0.000 0.302 122 V C -0.239 175.919 176.094 0.108 0.000 1.035 122 V CA -0.348 62.038 62.300 0.144 0.000 0.873 122 V CB 1.914 33.786 31.823 0.082 0.000 0.992 122 V HN 0.928 nan 8.190 nan 0.000 0.428 123 T N 3.341 117.953 114.554 0.096 0.000 2.812 123 T HA 0.558 4.908 4.350 0.000 0.000 0.282 123 T C -0.191 174.472 174.700 -0.061 0.000 0.990 123 T CA -0.473 61.624 62.100 -0.005 0.000 0.960 123 T CB 1.483 70.292 68.868 -0.099 0.000 0.948 123 T HN 0.868 nan 8.240 nan 0.000 0.438 124 S N 3.609 119.251 115.700 -0.097 0.000 2.503 124 S HA 0.819 5.289 4.470 0.000 0.000 0.301 124 S C -0.825 173.685 174.600 -0.149 0.000 1.087 124 S CA -0.959 57.170 58.200 -0.118 0.000 1.042 124 S CB 0.804 63.952 63.200 -0.087 0.000 1.043 124 S HN 0.554 nan 8.310 nan 0.000 0.489 125 L N 1.884 123.019 121.223 -0.148 0.000 2.356 125 L HA 0.602 4.942 4.340 0.000 0.000 0.277 125 L C -0.485 176.331 176.870 -0.090 0.000 0.996 125 L CA -0.942 53.808 54.840 -0.151 0.000 0.822 125 L CB 1.974 43.902 42.059 -0.218 0.000 1.256 125 L HN 0.615 nan 8.230 nan 0.000 0.413 126 K N 4.001 124.371 120.400 -0.050 0.000 2.253 126 K HA 0.592 4.912 4.320 0.000 0.000 0.277 126 K C -1.162 175.428 176.600 -0.018 0.000 1.053 126 K CA -0.059 56.215 56.287 -0.022 0.000 0.892 126 K CB 0.598 33.100 32.500 0.004 0.000 1.102 126 K HN 0.481 nan 8.250 nan 0.000 0.469 127 L N 3.010 124.225 121.223 -0.014 0.000 2.322 127 L HA 0.450 4.790 4.340 0.000 0.000 0.279 127 L C 0.221 177.106 176.870 0.025 0.000 1.036 127 L CA -1.021 53.822 54.840 0.005 0.000 0.807 127 L CB 1.490 43.552 42.059 0.006 0.000 1.226 127 L HN 0.709 nan 8.230 nan 0.000 0.433 131 N N 1.477 120.179 118.700 0.002 0.000 2.336 131 N HA 0.188 4.928 4.740 0.000 0.000 0.189 131 N C -0.317 175.173 175.510 -0.034 0.000 1.113 131 N CA 0.303 53.348 53.050 -0.009 0.000 0.858 131 N CB 0.237 38.729 38.487 0.008 0.000 0.970 131 N HN 0.297 nan 8.380 nan 0.000 0.471 132 R N 0.685 121.169 120.500 -0.026 0.000 3.333 132 R HA -0.169 4.171 4.340 0.000 0.000 0.256 132 R C -0.542 175.719 176.300 -0.066 0.000 1.010 132 R CA 0.642 56.706 56.100 -0.061 0.000 0.680 132 R CB -1.484 28.718 30.300 -0.162 0.000 1.102 132 R HN 0.252 nan 8.270 nan 0.000 0.440 133 R N -0.167 120.370 120.500 0.062 0.000 2.807 133 R HA 0.484 4.824 4.340 0.000 0.000 0.276 133 R C -0.343 176.057 176.300 0.166 0.000 0.979 133 R CA -1.012 55.173 56.100 0.142 0.000 0.928 133 R CB 2.268 32.634 30.300 0.111 0.000 1.191 133 R HN -0.098 nan 8.270 nan 0.000 0.471 134 V N 2.283 122.309 119.914 0.187 0.000 2.385 134 V HA 0.052 4.172 4.120 0.000 0.000 0.269 134 V C 1.485 177.680 176.094 0.170 0.000 1.043 134 V CA 0.056 62.395 62.300 0.064 0.000 0.906 134 V CB 1.119 32.831 31.823 -0.185 0.000 0.995 134 V HN 1.023 nan 8.190 nan 0.000 0.467 135 T N 1.386 116.003 114.554 0.104 0.000 3.009 135 T HA 0.191 4.541 4.350 0.000 0.000 0.258 135 T C 0.454 175.218 174.700 0.106 0.000 1.063 135 T CA 0.343 62.507 62.100 0.107 0.000 1.139 135 T CB 0.248 69.158 68.868 0.069 0.000 0.890 135 T HN 0.615 nan 8.240 nan 0.000 0.471 136 E N 0.137 120.393 120.200 0.093 0.000 2.291 136 E HA 0.312 4.662 4.350 0.000 0.000 0.276 136 E C -1.741 174.930 176.600 0.119 0.000 0.896 136 E CA -0.593 55.868 56.400 0.102 0.000 0.774 136 E CB 1.982 31.721 29.700 0.066 0.000 1.227 136 E HN 0.579 nan 8.360 nan 0.000 0.413 137 H N 2.402 121.488 119.070 0.027 0.000 2.587 137 H HA 0.493 5.049 4.556 0.000 0.000 0.325 137 H C -1.405 173.814 175.328 -0.182 0.000 1.012 137 H CA -0.832 55.202 56.048 -0.024 0.000 1.213 137 H CB 0.894 30.742 29.762 0.143 0.000 1.431 137 H HN 0.153 nan 8.280 nan 0.000 0.492 138 V N 5.481 125.446 119.914 0.085 0.000 2.409 138 V HA 0.180 4.300 4.120 0.000 0.000 0.291 138 V C -0.490 175.581 176.094 -0.039 0.000 1.020 138 V CA -0.746 61.536 62.300 -0.030 0.000 0.848 138 V CB 1.512 33.318 31.823 -0.029 0.000 0.990 138 V HN 0.844 nan 8.190 nan 0.000 0.430 139 D N 4.260 124.574 120.400 -0.144 0.000 2.217 139 D HA 0.589 5.229 4.640 0.000 0.000 0.243 139 D C -0.557 175.681 176.300 -0.103 0.000 1.054 139 D CA -0.098 53.860 54.000 -0.070 0.000 0.838 139 D CB 2.169 42.936 40.800 -0.054 0.000 1.162 139 D HN 0.348 nan 8.370 nan 0.000 0.472 140 L N 3.816 125.012 121.223 -0.045 0.000 2.337 140 L HA 0.393 4.733 4.340 0.000 0.000 0.269 140 L C -0.682 176.164 176.870 -0.039 0.000 1.018 140 L CA -0.624 54.187 54.840 -0.050 0.000 0.876 140 L CB 0.838 42.879 42.059 -0.029 0.000 1.236 140 L HN 0.138 nan 8.230 nan 0.000 0.436 141 I N 1.466 121.959 120.570 -0.130 0.000 2.412 141 I HA 0.193 4.363 4.170 0.000 0.000 0.296 141 I C 0.204 176.118 176.117 -0.338 0.000 0.987 141 I CA -0.421 60.701 61.300 -0.297 0.000 1.180 141 I CB 1.839 39.423 38.000 -0.692 0.000 1.340 141 I HN 0.431 nan 8.210 nan 0.000 0.455 142 D N 5.048 125.324 120.400 -0.206 0.000 2.558 142 D HA 0.058 4.698 4.640 0.000 0.000 0.221 142 D C 0.759 177.012 176.300 -0.079 0.000 1.143 142 D CA -0.065 53.884 54.000 -0.086 0.000 1.010 142 D CB 0.065 40.867 40.800 0.004 0.000 1.068 142 D HN 0.273 nan 8.370 nan 0.000 0.511 143 Y N 0.940 121.289 120.300 0.081 0.000 2.352 143 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 143 Y C 2.291 178.237 175.900 0.077 0.000 1.136 143 Y CA 0.767 58.916 58.100 0.083 0.000 1.227 143 Y CB -0.261 38.237 38.460 0.063 0.000 0.991 143 Y HN 0.344 nan 8.280 nan 0.000 0.545 144 Q N 0.332 120.246 119.800 0.190 0.000 2.119 144 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 144 Q C 0.929 176.998 176.000 0.114 0.000 0.972 144 Q CA 1.288 57.170 55.803 0.133 0.000 0.847 144 Q CB -0.483 28.313 28.738 0.095 0.000 0.903 144 Q HN 0.280 nan 8.270 nan 0.000 0.433 148 D N 2.046 122.501 120.400 0.091 0.000 2.123 148 D HA -0.081 4.559 4.640 0.000 0.000 0.196 148 D C 1.927 178.267 176.300 0.067 0.000 0.992 148 D CA 1.572 55.615 54.000 0.071 0.000 0.833 148 D CB -0.314 40.524 40.800 0.064 0.000 0.954 148 D HN 0.621 nan 8.370 nan 0.000 0.455 149 Q N -0.025 119.821 119.800 0.077 0.000 2.046 149 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 149 Q C 2.531 178.569 176.000 0.063 0.000 0.975 149 Q CA 0.668 56.512 55.803 0.069 0.000 0.836 149 Q CB -0.115 28.671 28.738 0.080 0.000 0.896 149 Q HN 0.293 nan 8.270 nan 0.000 0.428 150 L N 0.576 121.844 121.223 0.076 0.000 2.131 150 L HA -0.104 4.236 4.340 0.000 0.000 0.210 150 L C 1.375 178.281 176.870 0.060 0.000 1.092 150 L CA 0.096 54.977 54.840 0.069 0.000 0.759 150 L CB -0.628 41.490 42.059 0.098 0.000 0.903 150 L HN 0.127 nan 8.230 nan 0.000 0.435 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481