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 2wh4_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 N N 1.008 119.711 118.700 0.004 0.000 2.019 2 N HA -0.165 4.575 4.740 0.000 0.000 0.198 2 N C 0.195 175.708 175.510 0.005 0.000 1.065 2 N CA 1.716 54.768 53.050 0.004 0.000 0.881 2 N CB -0.383 38.106 38.487 0.004 0.000 1.079 2 N HN 0.393 nan 8.380 nan 0.000 0.460 3 R N 0.899 121.402 120.500 0.006 0.000 2.396 3 R HA 0.264 4.604 4.340 0.000 0.000 0.292 3 R C 0.850 177.155 176.300 0.008 0.000 1.240 3 R CA -0.229 55.875 56.100 0.007 0.000 1.270 3 R CB 0.237 30.541 30.300 0.007 0.000 1.108 3 R HN 0.251 nan 8.270 nan 0.000 0.573 4 G N 1.790 110.595 108.800 0.008 0.000 2.568 4 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 4 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 4 G C 0.921 175.829 174.900 0.013 0.000 1.104 4 G CA 0.993 46.099 45.100 0.010 0.000 0.738 4 G HN 0.619 nan 8.290 nan 0.000 0.574 5 A N -0.138 122.690 122.820 0.013 0.000 1.993 5 A HA 0.377 4.697 4.320 0.000 0.000 0.207 5 A C 2.144 179.738 177.584 0.016 0.000 1.224 5 A CA 0.631 52.678 52.037 0.016 0.000 0.749 5 A CB -0.235 18.774 19.000 0.015 0.000 0.884 5 A HN 0.328 nan 8.150 nan 0.000 0.467 6 L N 0.261 121.492 121.223 0.012 0.000 2.043 6 L HA -0.209 4.131 4.340 0.000 0.000 0.212 6 L C 2.241 179.117 176.870 0.010 0.000 1.075 6 L CA 1.669 56.515 54.840 0.010 0.000 0.752 6 L CB -0.309 41.753 42.059 0.006 0.000 0.891 6 L HN 0.430 nan 8.230 nan 0.000 0.432 7 I N -0.040 120.537 120.570 0.012 0.000 2.091 7 I HA -0.379 3.791 4.170 0.000 0.000 0.239 7 I C 2.600 178.729 176.117 0.019 0.000 1.061 7 I CA 1.757 63.065 61.300 0.013 0.000 1.317 7 I CB -0.570 37.439 38.000 0.014 0.000 1.031 7 I HN 0.300 nan 8.210 nan 0.000 0.401 8 K N 0.850 121.265 120.400 0.026 0.000 2.059 8 K HA -0.210 4.110 4.320 0.000 0.000 0.212 8 K C 2.087 178.709 176.600 0.036 0.000 1.050 8 K CA 1.474 57.785 56.287 0.039 0.000 0.927 8 K CB -0.450 32.078 32.500 0.046 0.000 0.714 8 K HN 0.309 nan 8.250 nan 0.000 0.447 9 L N 0.793 122.031 121.223 0.025 0.000 2.189 9 L HA -0.229 4.111 4.340 0.000 0.000 0.214 9 L C 2.357 179.218 176.870 -0.015 0.000 1.097 9 L CA 0.821 55.666 54.840 0.007 0.000 0.764 9 L CB -0.513 41.550 42.059 0.007 0.000 0.900 9 L HN 0.030 nan 8.230 nan 0.000 0.436 10 V N -0.458 119.454 119.914 -0.002 0.000 2.283 10 V HA -0.233 3.887 4.120 0.000 0.000 0.243 10 V C 2.346 178.442 176.094 0.002 0.000 1.039 10 V CA 1.702 63.998 62.300 -0.007 0.000 1.016 10 V CB -0.353 31.471 31.823 0.001 0.000 0.650 10 V HN 0.374 nan 8.190 nan 0.000 0.449 11 E N 0.604 120.822 120.200 0.029 0.000 2.219 11 E HA -0.133 4.217 4.350 0.000 0.000 0.198 11 E C 1.440 178.101 176.600 0.101 0.000 0.998 11 E CA 0.886 57.331 56.400 0.074 0.000 0.818 11 E CB -0.425 29.325 29.700 0.083 0.000 0.741 11 E HN 0.450 nan 8.360 nan 0.000 0.477 12 S N 1.340 117.039 115.700 -0.003 0.000 3.944 12 S HA 0.061 4.531 4.470 0.000 0.000 0.215 12 S C 0.999 175.506 174.600 -0.155 0.000 1.220 12 S CA -0.063 58.012 58.200 -0.209 0.000 0.950 12 S CB 0.026 63.008 63.200 -0.363 0.000 1.615 12 S HN 0.046 nan 8.310 nan 0.000 0.466 13 R N 1.053 121.575 120.500 0.035 0.000 2.334 13 R HA 0.187 4.527 4.340 0.000 0.000 0.216 13 R C -0.306 175.852 176.300 -0.237 0.000 0.905 13 R CA 0.222 56.238 56.100 -0.139 0.000 1.064 13 R CB -0.209 29.955 30.300 -0.227 0.000 1.046 13 R HN 0.484 nan 8.270 nan 0.000 0.508 14 Y N 0.037 120.217 120.300 -0.201 0.000 2.583 14 Y HA 0.210 4.760 4.550 0.000 0.000 0.294 14 Y C 0.536 176.376 175.900 -0.100 0.000 1.170 14 Y CA -1.390 56.656 58.100 -0.090 0.000 1.265 14 Y CB -0.776 37.691 38.460 0.012 0.000 1.119 14 Y HN -0.214 nan 8.280 nan 0.000 0.522 15 V N -0.386 119.484 119.914 -0.073 0.000 2.814 15 V HA 0.193 4.313 4.120 0.000 0.000 0.307 15 V C 0.371 176.546 176.094 0.134 0.000 1.089 15 V CA -0.638 61.650 62.300 -0.020 0.000 1.212 15 V CB 0.923 32.705 31.823 -0.068 0.000 0.912 15 V HN 0.290 nan 8.190 nan 0.000 0.497 16 R N 2.229 122.863 120.500 0.223 0.000 2.575 16 R HA 0.658 4.998 4.340 0.000 0.000 0.293 16 R C -0.842 175.434 176.300 -0.040 0.000 0.983 16 R CA -0.089 56.036 56.100 0.042 0.000 0.887 16 R CB 1.871 32.120 30.300 -0.086 0.000 1.184 16 R HN 1.098 nan 8.270 nan 0.000 0.445 17 T N 2.167 116.702 114.554 -0.033 0.000 3.109 17 T HA 0.398 4.748 4.350 0.000 0.000 0.311 17 T C -0.526 174.155 174.700 -0.032 0.000 1.011 17 T CA -0.236 61.843 62.100 -0.036 0.000 1.026 17 T CB 0.511 69.369 68.868 -0.016 0.000 1.047 17 T HN 0.747 nan 8.240 nan 0.000 0.448 18 D N 3.723 124.100 120.400 -0.037 0.000 4.213 18 D HA -0.058 4.582 4.640 0.000 0.000 0.267 18 D C -0.466 175.821 176.300 -0.021 0.000 0.455 18 D CA -0.257 53.729 54.000 -0.024 0.000 0.695 18 D CB -0.971 39.818 40.800 -0.017 0.000 1.627 18 D HN 0.536 nan 8.370 nan 0.000 0.123 19 L N 2.304 123.508 121.223 -0.033 0.000 2.331 19 L HA 0.494 4.834 4.340 0.000 0.000 0.278 19 L C -2.046 174.828 176.870 0.007 0.000 1.106 19 L CA -1.613 53.219 54.840 -0.013 0.000 0.824 19 L CB 0.257 42.299 42.059 -0.027 0.000 1.142 19 L HN -0.284 nan 8.230 nan 0.000 0.443 20 P HA -0.057 nan 4.420 nan 0.000 0.256 20 P C -0.389 176.979 177.300 0.114 0.000 1.173 20 P CA 0.124 63.264 63.100 0.067 0.000 0.768 20 P CB 0.306 32.048 31.700 0.070 0.000 0.758 21 E N 3.200 123.405 120.200 0.008 0.000 2.376 21 E HA 0.283 4.633 4.350 0.000 0.000 0.266 21 E C -0.412 176.181 176.600 -0.011 0.000 1.009 21 E CA -0.159 56.176 56.400 -0.108 0.000 0.902 21 E CB 0.106 29.739 29.700 -0.112 0.000 0.972 21 E HN 0.360 nan 8.360 nan 0.000 0.439 22 F N 1.800 121.692 119.950 -0.097 0.000 2.894 22 F HA 0.694 5.221 4.527 0.000 0.000 0.332 22 F C -1.048 174.714 175.800 -0.064 0.000 1.192 22 F CA -1.275 56.678 58.000 -0.078 0.000 0.980 22 F CB 0.999 39.940 39.000 -0.098 0.000 1.448 22 F HN 0.418 nan 8.300 nan 0.000 0.514 23 R N -1.590 119.102 120.500 0.320 0.000 2.687 23 R HA 0.340 4.680 4.340 0.000 0.000 0.265 23 R C -3.096 173.336 176.300 0.219 0.000 1.048 23 R CA -1.674 54.540 56.100 0.190 0.000 0.884 23 R CB 0.687 31.014 30.300 0.046 0.000 1.258 23 R HN 0.339 nan 8.270 nan 0.000 0.469 24 P HA -0.277 nan 4.420 nan 0.000 0.150 24 P C 0.523 177.871 177.300 0.081 0.000 1.188 24 P CA 2.179 65.346 63.100 0.112 0.000 0.922 24 P CB -0.398 31.346 31.700 0.074 0.000 1.554 25 G N -1.049 107.805 108.800 0.090 0.000 2.632 25 G HA2 0.045 4.005 3.960 0.000 0.000 0.220 25 G HA3 0.045 4.005 3.960 0.000 0.000 0.220 25 G C -0.071 174.846 174.900 0.029 0.000 1.439 25 G CA 0.546 45.679 45.100 0.056 0.000 0.934 25 G HN 0.295 nan 8.290 nan 0.000 0.536 26 D N -1.268 119.138 120.400 0.011 0.000 2.684 26 D HA 0.172 4.812 4.640 0.000 0.000 0.233 26 D C 0.447 176.704 176.300 -0.073 0.000 1.374 26 D CA -0.141 53.845 54.000 -0.024 0.000 0.906 26 D CB 0.310 41.099 40.800 -0.019 0.000 1.526 26 D HN 0.187 nan 8.370 nan 0.000 0.518 27 T N 0.597 115.057 114.554 -0.156 0.000 5.978 27 T HA 0.542 4.892 4.350 0.000 0.000 0.355 27 T C 0.026 174.635 174.700 -0.152 0.000 0.861 27 T CA 0.896 62.829 62.100 -0.279 0.000 1.159 27 T CB 0.108 68.561 68.868 -0.690 0.000 1.192 27 T HN 0.593 nan 8.240 nan 0.000 0.306 28 V N 0.698 120.529 119.914 -0.138 0.000 2.861 28 V HA 0.335 4.455 4.120 0.000 0.000 0.418 28 V C -1.105 174.950 176.094 -0.065 0.000 0.751 28 V CA -0.665 61.603 62.300 -0.053 0.000 1.927 28 V CB 0.315 32.101 31.823 -0.060 0.000 2.426 28 V HN 1.197 nan 8.190 nan 0.000 0.482 29 R N 2.042 122.525 120.500 -0.029 0.000 5.364 29 R HA 0.528 4.868 4.340 0.000 0.000 0.246 29 R C -0.391 175.871 176.300 -0.064 0.000 0.927 29 R CA 0.644 56.717 56.100 -0.045 0.000 1.276 29 R CB 0.217 30.480 30.300 -0.062 0.000 1.275 29 R HN 2.437 nan 8.270 nan 0.000 0.685 30 V N 0.609 120.498 119.914 -0.042 0.000 3.164 30 V HA -0.138 3.982 4.120 0.000 0.000 0.270 30 V C 0.240 176.279 176.094 -0.092 0.000 2.459 30 V CA 1.856 64.129 62.300 -0.044 0.000 2.241 30 V CB -0.509 31.301 31.823 -0.021 0.000 1.407 30 V HN 1.859 nan 8.190 nan 0.000 0.499 31 S N 1.139 116.770 115.700 -0.115 0.000 4.344 31 S HA 0.891 5.361 4.470 0.000 0.000 0.236 31 S C 0.101 174.567 174.600 -0.223 0.000 1.105 31 S CA 0.627 58.601 58.200 -0.376 0.000 1.634 31 S CB 1.308 64.256 63.200 -0.420 0.000 1.220 31 S HN 2.502 nan 8.310 nan 0.000 0.740 32 Y N -2.369 117.973 120.300 0.070 0.000 3.246 32 Y HA 0.422 4.972 4.550 0.000 0.000 0.355 32 Y C -0.461 175.475 175.900 0.059 0.000 0.957 32 Y CA -0.972 57.164 58.100 0.060 0.000 1.023 32 Y CB -1.230 37.271 38.460 0.068 0.000 1.353 32 Y HN 0.314 nan 8.280 nan 0.000 0.493 33 K N 2.923 123.295 120.400 -0.047 0.000 2.378 33 K HA -0.019 4.301 4.320 0.000 0.000 0.250 33 K C 0.044 176.715 176.600 0.118 0.000 1.125 33 K CA 0.669 56.986 56.287 0.050 0.000 1.192 33 K CB 0.203 32.685 32.500 -0.029 0.000 0.751 33 K HN 0.276 nan 8.250 nan 0.000 0.502 34 V N 4.333 124.338 119.914 0.151 0.000 2.539 34 V HA 0.507 4.627 4.120 0.000 0.000 0.292 34 V C 0.551 176.687 176.094 0.071 0.000 1.045 34 V CA -0.206 62.158 62.300 0.106 0.000 0.945 34 V CB 1.317 33.203 31.823 0.106 0.000 0.993 34 V HN 0.929 nan 8.190 nan 0.000 0.464 35 K N 1.932 122.364 120.400 0.052 0.000 4.871 35 K HA 0.147 4.467 4.320 0.000 0.000 0.634 35 K C 0.183 176.801 176.600 0.031 0.000 0.978 35 K CA -0.189 56.120 56.287 0.038 0.000 0.948 35 K CB 0.143 32.664 32.500 0.034 0.000 1.812 35 K HN 0.422 nan 8.250 nan 0.000 0.841 36 E N -0.496 119.718 120.200 0.024 0.000 3.208 36 E HA -0.343 4.007 4.350 0.000 0.000 0.277 36 E C 0.861 177.473 176.600 0.020 0.000 0.989 36 E CA 2.261 58.673 56.400 0.020 0.000 0.850 36 E CB -1.598 28.113 29.700 0.020 0.000 1.429 36 E HN 1.342 nan 8.360 nan 0.000 0.463 37 G N -0.011 108.802 108.800 0.022 0.000 2.253 37 G HA2 -0.359 3.601 3.960 0.000 0.000 0.251 37 G HA3 -0.359 3.601 3.960 0.000 0.000 0.251 37 G C -0.111 174.804 174.900 0.024 0.000 0.998 37 G CA 0.357 45.470 45.100 0.021 0.000 0.621 37 G HN 0.653 nan 8.290 nan 0.000 0.524 38 N N 0.301 119.018 118.700 0.027 0.000 2.444 38 N HA 0.422 5.163 4.740 0.000 0.000 0.262 38 N C 1.132 176.666 175.510 0.040 0.000 0.974 38 N CA -0.483 52.585 53.050 0.030 0.000 0.933 38 N CB 1.183 39.687 38.487 0.027 0.000 1.137 38 N HN 0.339 nan 8.380 nan 0.000 0.498 39 R N 0.187 120.713 120.500 0.043 0.000 2.133 39 R HA -0.152 4.188 4.340 0.000 0.000 0.247 39 R C 0.956 177.296 176.300 0.067 0.000 1.151 39 R CA 1.882 58.016 56.100 0.057 0.000 0.971 39 R CB -0.707 29.625 30.300 0.053 0.000 0.866 39 R HN 0.799 nan 8.270 nan 0.000 0.447 40 T N -0.624 113.963 114.554 0.054 0.000 2.625 40 T HA 0.057 4.407 4.350 0.000 0.000 0.357 40 T C 0.315 175.047 174.700 0.053 0.000 1.053 40 T CA -0.465 61.667 62.100 0.054 0.000 1.037 40 T CB 0.464 69.356 68.868 0.039 0.000 1.123 40 T HN 0.249 nan 8.240 nan 0.000 0.520 41 R N -0.877 119.649 120.500 0.043 0.000 7.896 41 R HA -0.077 4.263 4.340 0.000 0.000 0.237 41 R C -1.651 174.667 176.300 0.028 0.000 0.839 41 R CA -0.039 56.080 56.100 0.032 0.000 1.875 41 R CB -1.220 29.099 30.300 0.031 0.000 1.277 41 R HN 0.942 nan 8.270 nan 0.000 0.929 42 I N -0.582 119.995 120.570 0.011 0.000 2.867 42 I HA 0.274 4.444 4.170 0.000 0.000 0.282 42 I C 0.505 176.609 176.117 -0.021 0.000 1.437 42 I CA -0.523 60.775 61.300 -0.004 0.000 0.918 42 I CB 1.205 39.211 38.000 0.010 0.000 1.612 42 I HN 0.488 nan 8.210 nan 0.000 0.592 43 Q N 1.922 121.698 119.800 -0.040 0.000 2.540 43 Q HA 0.195 4.535 4.340 0.000 0.000 0.256 43 Q C -0.987 175.002 176.000 -0.020 0.000 1.084 43 Q CA 0.585 56.375 55.803 -0.022 0.000 0.956 43 Q CB 0.788 29.515 28.738 -0.019 0.000 1.303 43 Q HN 0.600 nan 8.270 nan 0.000 0.509 44 D N 1.165 121.574 120.400 0.014 0.000 2.649 44 D HA 0.294 4.934 4.640 0.000 0.000 0.249 44 D C -1.724 174.624 176.300 0.079 0.000 1.112 44 D CA -0.285 53.728 54.000 0.023 0.000 0.850 44 D CB 0.887 41.681 40.800 -0.011 0.000 1.399 44 D HN 0.342 nan 8.370 nan 0.000 0.503 45 F N 1.975 121.908 119.950 -0.027 0.000 2.332 45 F HA 0.257 4.785 4.527 0.000 0.000 0.368 45 F C 0.212 176.013 175.800 0.001 0.000 1.110 45 F CA -0.607 57.409 58.000 0.027 0.000 1.087 45 F CB 0.987 40.075 39.000 0.147 0.000 1.235 45 F HN 0.224 nan 8.300 nan 0.000 0.470 46 E N 4.628 124.636 120.200 -0.320 0.000 2.261 46 E HA 0.505 4.855 4.350 0.000 0.000 0.239 46 E C -0.240 176.219 176.600 -0.236 0.000 0.991 46 E CA -0.323 55.956 56.400 -0.202 0.000 0.847 46 E CB 0.135 29.737 29.700 -0.163 0.000 1.223 46 E HN 0.817 nan 8.360 nan 0.000 0.446 47 G N 2.259 110.992 108.800 -0.112 0.000 2.798 47 G HA2 0.455 4.415 3.960 0.000 0.000 0.286 47 G HA3 0.455 4.415 3.960 0.000 0.000 0.286 47 G C -0.842 174.068 174.900 0.018 0.000 1.389 47 G CA -0.907 44.157 45.100 -0.058 0.000 0.894 47 G HN 0.295 nan 8.290 nan 0.000 0.488 48 I N 0.213 120.790 120.570 0.012 0.000 2.575 48 I HA 0.265 4.435 4.170 0.000 0.000 0.285 48 I C 0.708 176.856 176.117 0.052 0.000 1.085 48 I CA -0.342 60.964 61.300 0.010 0.000 1.403 48 I CB 1.582 39.572 38.000 -0.016 0.000 1.409 48 I HN 0.142 nan 8.210 nan 0.000 0.557 49 V N 7.246 127.192 119.914 0.053 0.000 2.432 49 V HA 0.218 4.338 4.120 0.000 0.000 0.271 49 V C 0.676 176.810 176.094 0.067 0.000 1.046 49 V CA 0.106 62.475 62.300 0.115 0.000 0.945 49 V CB 0.722 32.635 31.823 0.150 0.000 0.992 49 V HN 0.679 nan 8.190 nan 0.000 0.471 50 I N 6.072 126.662 120.570 0.034 0.000 2.628 50 I HA 0.289 4.459 4.170 0.000 0.000 0.255 50 I C 1.082 177.125 176.117 -0.124 0.000 1.119 50 I CA 0.764 62.011 61.300 -0.088 0.000 1.448 50 I CB -0.264 37.637 38.000 -0.165 0.000 1.133 50 I HN 0.787 nan 8.210 nan 0.000 0.438 51 R N 0.838 121.314 120.500 -0.040 0.000 2.604 51 R HA 0.641 4.981 4.340 0.000 0.000 0.270 51 R C -1.846 174.537 176.300 0.138 0.000 1.052 51 R CA -0.579 55.506 56.100 -0.025 0.000 0.902 51 R CB 1.277 31.460 30.300 -0.195 0.000 1.233 51 R HN 0.001 nan 8.270 nan 0.000 0.455 52 I N 3.538 124.190 120.570 0.137 0.000 2.382 52 I HA 0.374 4.544 4.170 0.000 0.000 0.285 52 I C -0.080 176.102 176.117 0.108 0.000 1.007 52 I CA -0.769 60.638 61.300 0.177 0.000 1.142 52 I CB 1.674 39.735 38.000 0.102 0.000 1.289 52 I HN 0.547 nan 8.210 nan 0.000 0.453 53 R N 7.674 128.247 120.500 0.121 0.000 2.287 53 R HA 0.405 4.745 4.340 0.000 0.000 0.327 53 R C -0.491 175.855 176.300 0.076 0.000 1.109 53 R CA -0.595 55.557 56.100 0.086 0.000 1.013 53 R CB 0.480 30.828 30.300 0.081 0.000 1.126 53 R HN 0.608 nan 8.270 nan 0.000 0.503 54 R N 2.542 123.076 120.500 0.056 0.000 2.490 54 R HA 0.067 4.407 4.340 0.000 0.000 0.280 54 R C 0.239 176.562 176.300 0.039 0.000 1.077 54 R CA -0.022 56.105 56.100 0.045 0.000 1.065 54 R CB 0.556 30.873 30.300 0.028 0.000 1.003 54 R HN 0.624 nan 8.270 nan 0.000 0.470 55 N N -0.406 118.320 118.700 0.043 0.000 2.002 55 N HA 0.095 4.835 4.740 0.000 0.000 0.222 55 N C 0.324 175.870 175.510 0.060 0.000 1.396 55 N CA 0.789 53.860 53.050 0.036 0.000 0.725 55 N CB 1.107 39.600 38.487 0.011 0.000 1.183 55 N HN 0.778 nan 8.380 nan 0.000 0.540 56 G N 1.109 109.956 108.800 0.078 0.000 4.951 56 G HA2 -0.340 3.620 3.960 0.000 0.000 0.295 56 G HA3 -0.340 3.620 3.960 0.000 0.000 0.295 56 G C 0.197 175.212 174.900 0.191 0.000 1.540 56 G CA 0.220 45.387 45.100 0.112 0.000 1.044 56 G HN 0.322 nan 8.290 nan 0.000 0.731 57 F N 3.581 123.515 119.950 -0.026 0.000 2.251 57 F HA 0.391 4.918 4.527 0.000 0.000 0.302 57 F C 1.866 177.590 175.800 -0.127 0.000 1.143 57 F CA 0.246 58.169 58.000 -0.128 0.000 1.104 57 F CB 0.365 39.289 39.000 -0.126 0.000 1.516 57 F HN 0.842 nan 8.300 nan 0.000 0.511 58 N N 1.011 119.171 118.700 -0.901 0.000 2.649 58 N HA -0.295 4.446 4.740 0.000 0.000 0.255 58 N C -0.414 174.974 175.510 -0.203 0.000 0.991 58 N CA 0.339 52.987 53.050 -0.669 0.000 0.814 58 N CB -1.828 36.185 38.487 -0.791 0.000 0.960 58 N HN 0.577 nan 8.380 nan 0.000 0.551 59 T N -0.841 113.699 114.554 -0.023 0.000 2.889 59 T HA 0.395 4.746 4.350 0.000 0.000 0.291 59 T C 0.602 175.400 174.700 0.163 0.000 0.995 59 T CA 0.201 62.341 62.100 0.068 0.000 1.092 59 T CB 1.767 70.695 68.868 0.101 0.000 0.954 59 T HN 0.348 nan 8.240 nan 0.000 0.506 60 T N 1.093 115.745 114.554 0.163 0.000 2.919 60 T HA 0.836 5.186 4.350 0.000 0.000 0.282 60 T C -0.561 174.371 174.700 0.387 0.000 1.020 60 T CA -0.984 61.263 62.100 0.245 0.000 0.994 60 T CB 1.212 70.123 68.868 0.071 0.000 1.180 60 T HN 1.002 nan 8.240 nan 0.000 0.566 61 F N -1.609 118.438 119.950 0.163 0.000 2.688 61 F HA 0.691 5.218 4.527 0.000 0.000 0.308 61 F C -0.866 175.044 175.800 0.183 0.000 1.117 61 F CA -1.028 57.088 58.000 0.193 0.000 0.976 61 F CB 1.330 40.534 39.000 0.340 0.000 1.291 61 F HN 0.918 nan 8.300 nan 0.000 0.439 62 T N 0.284 114.864 114.554 0.044 0.000 2.893 62 T HA 0.803 5.153 4.350 0.000 0.000 0.291 62 T C -1.061 173.679 174.700 0.067 0.000 1.028 62 T CA -0.680 61.362 62.100 -0.098 0.000 0.995 62 T CB 1.619 70.432 68.868 -0.091 0.000 1.051 62 T HN 1.431 nan 8.240 nan 0.000 0.470 63 V N 0.288 120.251 119.914 0.082 0.000 2.540 63 V HA 0.750 4.870 4.120 0.000 0.000 0.302 63 V C -0.205 176.065 176.094 0.294 0.000 1.035 63 V CA -1.250 61.193 62.300 0.239 0.000 0.873 63 V CB 1.413 33.488 31.823 0.420 0.000 0.992 63 V HN 1.115 nan 8.190 nan 0.000 0.428 64 R N 2.904 123.518 120.500 0.190 0.000 2.265 64 R HA 0.661 5.001 4.340 0.000 0.000 0.328 64 R C -0.673 175.683 176.300 0.093 0.000 0.969 64 R CA -0.594 55.598 56.100 0.153 0.000 0.832 64 R CB 1.192 31.526 30.300 0.058 0.000 1.139 64 R HN 0.844 nan 8.270 nan 0.000 0.457 65 K N 3.108 123.557 120.400 0.080 0.000 2.270 65 K HA 0.285 4.605 4.320 0.000 0.000 0.255 65 K C -1.480 175.092 176.600 -0.046 0.000 0.936 65 K CA -0.668 55.566 56.287 -0.088 0.000 0.809 65 K CB 2.058 34.322 32.500 -0.394 0.000 1.131 65 K HN 0.324 nan 8.250 nan 0.000 0.427 66 V N 3.857 123.731 119.914 -0.068 0.000 2.284 66 V HA 0.224 4.344 4.120 0.000 0.000 0.260 66 V C -0.378 175.674 176.094 -0.069 0.000 1.084 66 V CA -0.349 61.926 62.300 -0.042 0.000 0.894 66 V CB 0.618 32.417 31.823 -0.040 0.000 1.119 66 V HN 0.802 nan 8.190 nan 0.000 0.484 67 S N 4.738 120.428 115.700 -0.017 0.000 2.399 67 S HA 0.477 4.947 4.470 0.000 0.000 0.301 67 S C 0.333 175.030 174.600 0.161 0.000 1.093 67 S CA -0.082 58.127 58.200 0.016 0.000 1.077 67 S CB -0.362 62.919 63.200 0.135 0.000 0.980 67 S HN 0.686 nan 8.310 nan 0.000 0.494 68 Y N 2.495 122.776 120.300 -0.031 0.000 2.765 68 Y HA -0.410 4.140 4.550 0.000 0.000 0.475 68 Y C 1.822 177.712 175.900 -0.016 0.000 1.123 68 Y CA 1.965 60.052 58.100 -0.021 0.000 2.832 68 Y CB -1.673 36.778 38.460 -0.016 0.000 1.104 68 Y HN 0.642 nan 8.280 nan 0.000 0.602 69 G N -1.639 107.269 108.800 0.179 0.000 2.633 69 G HA2 0.374 4.334 3.960 0.000 0.000 0.198 69 G HA3 0.374 4.334 3.960 0.000 0.000 0.198 69 G C -0.500 174.441 174.900 0.068 0.000 1.198 69 G CA 0.445 45.597 45.100 0.088 0.000 0.685 69 G HN 0.300 nan 8.290 nan 0.000 0.868 70 V N 2.446 122.412 119.914 0.086 0.000 2.508 70 V HA 0.537 4.657 4.120 0.000 0.000 0.281 70 V C 1.211 177.343 176.094 0.063 0.000 1.041 70 V CA -0.184 62.155 62.300 0.064 0.000 1.016 70 V CB 0.810 32.668 31.823 0.059 0.000 0.984 70 V HN 0.273 nan 8.190 nan 0.000 0.478 71 G N 3.995 112.823 108.800 0.047 0.000 2.527 71 G HA2 0.481 4.441 3.960 0.000 0.000 0.248 71 G HA3 0.481 4.441 3.960 0.000 0.000 0.248 71 G C -0.775 174.165 174.900 0.067 0.000 1.231 71 G CA -0.174 44.953 45.100 0.046 0.000 0.838 71 G HN 0.679 nan 8.290 nan 0.000 0.570 72 V N 1.639 121.609 119.914 0.094 0.000 2.777 72 V HA 0.402 4.522 4.120 0.000 0.000 0.306 72 V C -0.708 175.514 176.094 0.214 0.000 1.112 72 V CA -0.904 61.486 62.300 0.150 0.000 0.917 72 V CB 1.831 33.786 31.823 0.220 0.000 1.018 72 V HN 0.927 nan 8.190 nan 0.000 0.426 73 E N 4.123 124.393 120.200 0.117 0.000 2.238 73 E HA 0.718 5.068 4.350 0.000 0.000 0.267 73 E C -1.236 175.268 176.600 -0.160 0.000 0.887 73 E CA -1.155 55.280 56.400 0.058 0.000 0.769 73 E CB 2.877 32.590 29.700 0.021 0.000 1.187 73 E HN 0.316 nan 8.360 nan 0.000 0.416 74 R N 1.920 122.192 120.500 -0.381 0.000 2.637 74 R HA 0.548 4.888 4.340 0.000 0.000 0.291 74 R C -0.707 175.113 176.300 -0.801 0.000 0.963 74 R CA -0.809 54.781 56.100 -0.850 0.000 0.901 74 R CB 1.534 30.867 30.300 -1.612 0.000 1.160 74 R HN 0.634 nan 8.270 nan 0.000 0.457 75 I N 4.311 124.357 120.570 -0.873 0.000 2.382 75 I HA 0.349 4.519 4.170 0.000 0.000 0.286 75 I C -0.706 174.932 176.117 -0.798 0.000 1.002 75 I CA -0.495 60.416 61.300 -0.649 0.000 1.135 75 I CB 0.926 38.716 38.000 -0.349 0.000 1.288 75 I HN 0.307 nan 8.210 nan 0.000 0.448 76 F N 6.700 126.325 119.950 -0.542 0.000 2.508 76 F HA 0.428 4.955 4.527 0.000 0.000 0.325 76 F C -1.716 173.991 175.800 -0.155 0.000 1.090 76 F CA -1.931 55.837 58.000 -0.387 0.000 0.945 76 F CB 1.257 39.961 39.000 -0.493 0.000 1.156 76 F HN 0.259 nan 8.300 nan 0.000 0.463 77 P HA -0.039 nan 4.420 nan 0.000 0.223 77 P C 0.866 178.432 177.300 0.443 0.000 1.151 77 P CA 1.016 64.243 63.100 0.212 0.000 0.787 77 P CB 0.471 32.240 31.700 0.115 0.000 0.788 78 L N -4.071 117.505 121.223 0.588 0.000 4.800 78 L HA -0.226 4.114 4.340 0.000 0.000 0.412 78 L C -1.134 175.892 176.870 0.260 0.000 1.063 78 L CA 0.533 55.705 54.840 0.553 0.000 1.114 78 L CB -1.599 40.774 42.059 0.523 0.000 2.089 78 L HN 0.207 nan 8.230 nan 0.000 0.686 79 H N -1.962 117.241 119.070 0.222 0.000 2.996 79 H HA 0.711 5.267 4.556 0.000 0.000 0.368 79 H C 0.287 175.694 175.328 0.132 0.000 1.185 79 H CA 0.310 56.474 56.048 0.194 0.000 1.160 79 H CB 1.796 31.727 29.762 0.283 0.000 1.820 79 H HN 0.199 nan 8.280 nan 0.000 0.547 80 S N 0.779 116.609 115.700 0.217 0.000 4.120 80 S HA -0.164 4.306 4.470 0.000 0.000 0.625 80 S C -2.232 172.409 174.600 0.069 0.000 1.925 80 S CA 0.294 58.573 58.200 0.133 0.000 4.213 80 S CB -1.761 61.514 63.200 0.124 0.000 0.206 80 S HN 0.697 nan 8.310 nan 0.000 0.523 81 P HA 0.303 nan 4.420 nan 0.000 0.235 81 P C -0.986 176.430 177.300 0.193 0.000 1.080 81 P CA 0.996 64.083 63.100 -0.022 0.000 1.096 81 P CB -0.609 30.812 31.700 -0.465 0.000 1.085 82 L N 2.882 124.218 121.223 0.189 0.000 2.346 82 L HA 0.116 4.456 4.340 0.000 0.000 0.260 82 L C 1.380 178.308 176.870 0.096 0.000 1.382 82 L CA 0.082 55.023 54.840 0.168 0.000 0.807 82 L CB -0.221 41.907 42.059 0.114 0.000 0.957 82 L HN 0.186 nan 8.230 nan 0.000 0.524 83 I N -1.056 119.571 120.570 0.095 0.000 2.576 83 I HA -0.255 3.915 4.170 0.000 0.000 0.263 83 I C 0.818 176.956 176.117 0.036 0.000 1.183 83 I CA 1.637 62.972 61.300 0.059 0.000 1.432 83 I CB -0.354 37.678 38.000 0.053 0.000 1.100 83 I HN 0.795 nan 8.210 nan 0.000 0.452 84 Q N 0.213 120.030 119.800 0.029 0.000 2.988 84 Q HA 0.373 4.713 4.340 0.000 0.000 0.332 84 Q C -0.570 175.427 176.000 -0.004 0.000 0.800 84 Q CA -1.074 54.735 55.803 0.010 0.000 0.912 84 Q CB 0.492 29.232 28.738 0.004 0.000 1.405 84 Q HN 0.115 nan 8.270 nan 0.000 0.485 85 K N 0.438 120.828 120.400 -0.017 0.000 3.460 85 K HA 0.218 4.538 4.320 0.000 0.000 0.151 85 K C -1.284 175.286 176.600 -0.049 0.000 1.214 85 K CA -0.116 56.146 56.287 -0.041 0.000 0.746 85 K CB 0.498 32.970 32.500 -0.047 0.000 0.933 85 K HN 0.731 nan 8.250 nan 0.000 0.424 86 I N 3.204 123.753 120.570 -0.036 0.000 2.845 86 I HA -0.114 4.056 4.170 0.000 0.000 0.290 86 I C 0.160 176.243 176.117 -0.056 0.000 1.202 86 I CA 0.491 61.771 61.300 -0.034 0.000 1.406 86 I CB 0.141 38.126 38.000 -0.025 0.000 1.383 86 I HN 0.357 nan 8.210 nan 0.000 0.549 87 D N 6.476 126.838 120.400 -0.064 0.000 2.362 87 D HA 0.121 4.761 4.640 0.000 0.000 0.242 87 D C 0.760 177.022 176.300 -0.063 0.000 1.132 87 D CA -0.316 53.626 54.000 -0.098 0.000 0.907 87 D CB 1.130 41.866 40.800 -0.107 0.000 1.195 87 D HN 0.465 nan 8.370 nan 0.000 0.429 88 I N 0.610 121.139 120.570 -0.069 0.000 3.627 88 I HA -0.004 4.166 4.170 0.000 0.000 0.221 88 I C 0.345 176.441 176.117 -0.035 0.000 1.024 88 I CA -0.084 61.187 61.300 -0.048 0.000 1.456 88 I CB -0.020 37.949 38.000 -0.052 0.000 1.325 88 I HN 0.273 nan 8.210 nan 0.000 0.426 89 V N 1.918 121.813 119.914 -0.032 0.000 2.350 89 V HA 0.226 4.346 4.120 0.000 0.000 0.285 89 V C -0.433 175.656 176.094 -0.008 0.000 1.014 89 V CA -0.612 61.677 62.300 -0.018 0.000 0.831 89 V CB 0.898 32.712 31.823 -0.016 0.000 1.000 89 V HN 0.355 nan 8.190 nan 0.000 0.433 90 Q N 5.280 125.082 119.800 0.003 0.000 2.431 90 Q HA 0.361 4.701 4.340 0.000 0.000 0.234 90 Q C 0.068 176.080 176.000 0.020 0.000 1.203 90 Q CA 0.185 56.000 55.803 0.020 0.000 0.902 90 Q CB 0.534 29.290 28.738 0.030 0.000 1.455 90 Q HN 0.706 nan 8.270 nan 0.000 0.515 91 R N -0.260 120.252 120.500 0.021 0.000 3.404 91 R HA 0.647 4.987 4.340 0.000 0.000 0.243 91 R C 0.772 177.090 176.300 0.031 0.000 1.474 91 R CA -0.512 55.601 56.100 0.022 0.000 1.018 91 R CB -0.021 30.288 30.300 0.015 0.000 1.568 91 R HN 0.500 nan 8.270 nan 0.000 0.498 92 G N 0.554 109.374 108.800 0.032 0.000 4.039 92 G HA2 -0.384 3.576 3.960 0.000 0.000 0.220 92 G HA3 -0.384 3.576 3.960 0.000 0.000 0.220 92 G C 0.589 175.518 174.900 0.049 0.000 1.391 92 G CA 0.573 45.700 45.100 0.044 0.000 0.920 92 G HN 0.466 nan 8.290 nan 0.000 0.599 93 R N 0.499 121.027 120.500 0.046 0.000 3.627 93 R HA -0.145 4.195 4.340 0.000 0.000 0.281 93 R C 0.932 177.264 176.300 0.054 0.000 1.140 93 R CA 1.859 57.986 56.100 0.044 0.000 0.761 93 R CB -2.110 28.211 30.300 0.034 0.000 1.181 93 R HN 2.293 nan 8.270 nan 0.000 0.472 94 A N 1.938 124.800 122.820 0.069 0.000 2.567 94 A HA -0.094 4.226 4.320 0.000 0.000 0.263 94 A C 1.486 179.120 177.584 0.083 0.000 1.030 94 A CA 0.544 52.639 52.037 0.096 0.000 0.833 94 A CB 0.167 19.235 19.000 0.113 0.000 0.924 94 A HN 0.375 nan 8.150 nan 0.000 0.518 95 R N 1.469 122.013 120.500 0.074 0.000 2.226 95 R HA -0.178 4.163 4.340 0.000 0.000 0.246 95 R C 0.687 177.019 176.300 0.054 0.000 1.161 95 R CA 1.879 58.009 56.100 0.049 0.000 0.997 95 R CB -0.715 29.602 30.300 0.027 0.000 0.870 95 R HN 0.916 nan 8.270 nan 0.000 0.465 96 R N -2.197 118.352 120.500 0.082 0.000 2.807 96 R HA 0.672 5.012 4.340 0.000 0.000 0.276 96 R C 0.546 176.898 176.300 0.087 0.000 0.979 96 R CA -0.056 56.094 56.100 0.084 0.000 0.928 96 R CB 1.162 31.521 30.300 0.099 0.000 1.191 96 R HN -0.195 nan 8.270 nan 0.000 0.471 97 A N 1.512 124.375 122.820 0.071 0.000 1.873 97 A HA -0.035 4.285 4.320 0.000 0.000 0.215 97 A C 0.283 177.889 177.584 0.037 0.000 1.186 97 A CA 1.238 53.308 52.037 0.055 0.000 0.616 97 A CB -0.207 18.823 19.000 0.051 0.000 0.823 97 A HN 0.501 nan 8.150 nan 0.000 0.442 98 K N 0.103 120.534 120.400 0.053 0.000 2.265 98 K HA 0.520 4.840 4.320 0.000 0.000 0.267 98 K C -1.292 175.333 176.600 0.041 0.000 0.994 98 K CA -0.245 56.020 56.287 -0.036 0.000 0.860 98 K CB 1.386 33.942 32.500 0.093 0.000 1.099 98 K HN 0.249 nan 8.250 nan 0.000 0.448 99 L N 1.389 122.554 121.223 -0.096 0.000 2.556 99 L HA 0.416 4.756 4.340 0.000 0.000 0.243 99 L C -0.450 176.314 176.870 -0.177 0.000 1.331 99 L CA -0.378 54.491 54.840 0.048 0.000 0.927 99 L CB -0.276 41.806 42.059 0.039 0.000 1.219 99 L HN 0.481 nan 8.230 nan 0.000 0.490 100 Y N 0.168 120.482 120.300 0.024 0.000 2.457 100 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 100 Y C 2.133 177.995 175.900 -0.064 0.000 1.125 100 Y CA 0.738 58.821 58.100 -0.028 0.000 1.254 100 Y CB -0.607 37.872 38.460 0.032 0.000 1.012 100 Y HN 0.564 nan 8.280 nan 0.000 0.555 101 F N -0.185 119.883 119.950 0.197 0.000 2.304 101 F HA -0.253 4.275 4.527 0.000 0.000 0.301 101 F C 1.410 177.260 175.800 0.083 0.000 1.052 101 F CA 0.812 58.881 58.000 0.116 0.000 1.389 101 F CB -1.381 37.671 39.000 0.088 0.000 1.081 101 F HN 0.021 nan 8.300 nan 0.000 0.538 102 I N 1.046 121.261 120.570 -0.592 0.000 2.179 102 I HA -0.257 3.913 4.170 0.000 0.000 0.242 102 I C 2.565 178.623 176.117 -0.100 0.000 1.088 102 I CA 1.433 62.489 61.300 -0.406 0.000 1.357 102 I CB -0.731 37.024 38.000 -0.407 0.000 1.051 102 I HN 0.048 nan 8.210 nan 0.000 0.409 103 R N 1.057 121.529 120.500 -0.047 0.000 2.228 103 R HA -0.225 4.116 4.340 0.000 0.000 0.264 103 R C 1.537 177.854 176.300 0.029 0.000 1.179 103 R CA 1.697 57.804 56.100 0.010 0.000 0.998 103 R CB -0.758 29.569 30.300 0.044 0.000 0.885 103 R HN 0.576 nan 8.270 nan 0.000 0.466 104 N N 0.648 119.380 118.700 0.053 0.000 2.269 104 N HA 0.069 4.809 4.740 0.000 0.000 0.236 104 N C 0.602 176.156 175.510 0.073 0.000 1.101 104 N CA -0.135 52.953 53.050 0.064 0.000 1.155 104 N CB -0.484 38.053 38.487 0.082 0.000 1.526 104 N HN -0.031 nan 8.380 nan 0.000 0.582 105 L N 2.738 124.031 121.223 0.117 0.000 3.036 105 L HA -0.045 4.295 4.340 0.000 0.000 0.304 105 L C 0.178 177.116 176.870 0.113 0.000 1.203 105 L CA 0.018 54.937 54.840 0.131 0.000 1.194 105 L CB -1.441 40.737 42.059 0.199 0.000 1.517 105 L HN 0.337 nan 8.230 nan 0.000 0.423 106 S N 0.277 116.014 115.700 0.063 0.000 2.579 106 S HA 0.845 5.315 4.470 0.000 0.000 0.272 106 S C -0.575 174.041 174.600 0.025 0.000 1.141 106 S CA -0.168 58.053 58.200 0.034 0.000 0.843 106 S CB 3.363 66.565 63.200 0.004 0.000 1.122 106 S HN 0.621 nan 8.310 nan 0.000 0.468 107 D N 2.072 122.482 120.400 0.016 0.000 4.721 107 D HA -0.182 4.458 4.640 0.000 0.000 0.206 107 D C 1.039 177.344 176.300 0.009 0.000 0.951 107 D CA 0.385 54.391 54.000 0.009 0.000 1.009 107 D CB -1.102 39.706 40.800 0.014 0.000 2.145 107 D HN 0.684 nan 8.370 nan 0.000 0.528 108 R N 1.474 121.982 120.500 0.015 0.000 2.156 108 R HA 0.318 4.658 4.340 0.000 0.000 0.207 108 R C 1.969 178.285 176.300 0.026 0.000 1.040 108 R CA 1.248 57.356 56.100 0.014 0.000 1.013 108 R CB -0.291 30.017 30.300 0.013 0.000 0.931 108 R HN 0.308 nan 8.270 nan 0.000 0.465 109 E N 1.415 121.637 120.200 0.036 0.000 2.097 109 E HA -0.198 4.152 4.350 0.000 0.000 0.196 109 E C 1.904 178.547 176.600 0.071 0.000 1.000 109 E CA 1.839 58.274 56.400 0.057 0.000 0.804 109 E CB -0.252 29.491 29.700 0.071 0.000 0.740 109 E HN 0.395 nan 8.360 nan 0.000 0.454 110 I N 0.862 121.463 120.570 0.051 0.000 2.091 110 I HA -0.339 3.832 4.170 0.000 0.000 0.239 110 I C 2.563 178.703 176.117 0.039 0.000 1.061 110 I CA 1.418 62.740 61.300 0.038 0.000 1.317 110 I CB -0.413 37.586 38.000 -0.003 0.000 1.031 110 I HN 0.086 nan 8.210 nan 0.000 0.401 111 R N 0.558 121.073 120.500 0.024 0.000 2.091 111 R HA -0.175 4.165 4.340 0.000 0.000 0.238 111 R C 2.428 178.748 176.300 0.033 0.000 1.136 111 R CA 1.362 57.475 56.100 0.021 0.000 0.959 111 R CB -0.440 29.866 30.300 0.011 0.000 0.856 111 R HN 0.431 nan 8.270 nan 0.000 0.437 112 R N 0.552 121.076 120.500 0.040 0.000 2.105 112 R HA -0.126 4.214 4.340 0.000 0.000 0.239 112 R C 1.845 178.180 176.300 0.059 0.000 1.135 112 R CA 1.246 57.372 56.100 0.043 0.000 0.967 112 R CB -0.111 30.215 30.300 0.042 0.000 0.861 112 R HN -0.033 nan 8.270 nan 0.000 0.442 113 K N 0.041 120.495 120.400 0.090 0.000 2.393 113 K HA 0.185 4.505 4.320 0.000 0.000 0.193 113 K C 0.269 176.941 176.600 0.120 0.000 1.026 113 K CA 0.418 56.782 56.287 0.128 0.000 1.064 113 K CB 0.676 33.322 32.500 0.242 0.000 0.833 113 K HN 0.038 nan 8.250 nan 0.000 0.521 114 L N 1.989 123.260 121.223 0.080 0.000 2.839 114 L HA 0.312 4.652 4.340 0.000 0.000 0.259 114 L C -0.320 176.573 176.870 0.039 0.000 1.369 114 L CA -0.615 54.261 54.840 0.060 0.000 0.845 114 L CB 0.412 42.496 42.059 0.042 0.000 1.181 114 L HN -0.029 nan 8.230 nan 0.000 0.529 115 R N 0.895 121.418 120.500 0.038 0.000 2.827 115 R HA 0.343 4.683 4.340 0.000 0.000 0.269 115 R C 0.476 176.790 176.300 0.023 0.000 1.048 115 R CA -0.062 56.054 56.100 0.026 0.000 1.173 115 R CB 0.681 30.996 30.300 0.025 0.000 1.070 115 R HN 0.353 nan 8.270 nan 0.000 0.498 116 A N 1.125 123.954 122.820 0.016 0.000 2.498 116 A HA -0.014 4.306 4.320 0.000 0.000 0.239 116 A C -0.057 177.536 177.584 0.016 0.000 1.068 116 A CA -0.091 51.955 52.037 0.014 0.000 0.766 116 A CB 0.039 19.045 19.000 0.009 0.000 1.003 116 A HN 0.572 nan 8.150 nan 0.000 0.497 117 D N 1.363 121.773 120.400 0.017 0.000 2.473 117 D HA 0.427 5.067 4.640 0.000 0.000 0.226 117 D C 1.102 177.410 176.300 0.014 0.000 1.089 117 D CA -0.493 53.518 54.000 0.018 0.000 0.883 117 D CB 0.522 41.336 40.800 0.023 0.000 1.029 117 D HN 0.414 nan 8.370 nan 0.000 0.517 118 R N 2.728 123.235 120.500 0.012 0.000 2.109 118 R HA -0.128 4.212 4.340 0.000 0.000 0.227 118 R C 1.942 178.248 176.300 0.010 0.000 1.132 118 R CA 1.624 57.730 56.100 0.009 0.000 0.907 118 R CB -0.667 29.638 30.300 0.008 0.000 0.825 118 R HN 0.437 nan 8.270 nan 0.000 0.432 119 K N 0.501 120.907 120.400 0.010 0.000 2.163 119 K HA -0.369 3.951 4.320 0.000 0.000 0.222 119 K C 2.059 178.665 176.600 0.010 0.000 0.990 119 K CA 2.623 58.916 56.287 0.010 0.000 0.959 119 K CB -0.222 32.285 32.500 0.011 0.000 0.882 119 K HN 0.166 nan 8.250 nan 0.000 0.472 120 R N -0.340 120.168 120.500 0.013 0.000 2.093 120 R HA -0.007 4.333 4.340 0.000 0.000 0.224 120 R C 2.490 178.797 176.300 0.012 0.000 1.101 120 R CA 1.003 57.111 56.100 0.014 0.000 0.979 120 R CB -0.219 30.093 30.300 0.020 0.000 0.877 120 R HN 0.316 nan 8.270 nan 0.000 0.441 121 I N 2.125 122.702 120.570 0.011 0.000 2.099 121 I HA -0.283 3.887 4.170 0.000 0.000 0.239 121 I C 1.567 177.687 176.117 0.006 0.000 1.066 121 I CA 1.712 63.017 61.300 0.008 0.000 1.324 121 I CB -1.007 36.997 38.000 0.007 0.000 1.037 121 I HN 0.159 nan 8.210 nan 0.000 0.401 122 D N 0.481 120.885 120.400 0.005 0.000 2.228 122 D HA -0.239 4.401 4.640 0.000 0.000 0.203 122 D C 1.964 178.266 176.300 0.004 0.000 0.988 122 D CA 1.085 55.087 54.000 0.004 0.000 0.864 122 D CB -0.255 40.548 40.800 0.004 0.000 0.928 122 D HN 0.657 nan 8.370 nan 0.000 0.469 123 Q N 0.071 119.874 119.800 0.005 0.000 2.403 123 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 123 Q C 0.554 176.556 176.000 0.004 0.000 0.932 123 Q CA 0.467 56.272 55.803 0.004 0.000 0.945 123 Q CB 0.359 29.099 28.738 0.004 0.000 1.045 123 Q HN 0.193 nan 8.270 nan 0.000 0.511 124 D N 0.919 121.322 120.400 0.004 0.000 2.566 124 D HA 0.031 4.671 4.640 0.000 0.000 0.253 124 D C 1.727 178.028 176.300 0.001 0.000 0.992 124 D CA 0.108 54.110 54.000 0.004 0.000 0.940 124 D CB 0.197 41.000 40.800 0.005 0.000 1.095 124 D HN 0.151 nan 8.370 nan 0.000 0.480 125 R N 1.354 121.854 120.500 0.001 0.000 2.193 125 R HA 0.017 4.357 4.340 0.000 0.000 0.229 125 R C 1.822 178.122 176.300 -0.000 0.000 1.110 125 R CA 0.596 56.696 56.100 -0.000 0.000 0.988 125 R CB -0.517 29.783 30.300 -0.000 0.000 0.871 125 R HN 0.133 nan 8.270 nan 0.000 0.458 126 A N 0.360 123.181 122.820 0.000 0.000 2.147 126 A HA 0.285 4.605 4.320 0.000 0.000 0.211 126 A C 1.730 179.314 177.584 -0.000 0.000 1.160 126 A CA 0.668 52.705 52.037 0.000 0.000 0.781 126 A CB 0.167 19.167 19.000 0.001 0.000 0.842 126 A HN 0.209 nan 8.150 nan 0.000 0.475 127 A N 0.735 123.555 122.820 -0.000 0.000 2.411 127 A HA 0.328 4.648 4.320 0.000 0.000 0.251 127 A C 1.170 178.754 177.584 -0.001 0.000 1.317 127 A CA 0.647 52.684 52.037 -0.001 0.000 0.904 127 A CB -0.518 18.482 19.000 -0.000 0.000 0.993 127 A HN 0.512 nan 8.150 nan 0.000 0.504 128 E N -0.353 119.846 120.200 -0.001 0.000 2.333 128 E HA -0.159 4.191 4.350 0.000 0.000 0.198 128 E C 1.082 177.681 176.600 -0.002 0.000 1.007 128 E CA 0.529 56.928 56.400 -0.002 0.000 0.845 128 E CB -0.614 29.085 29.700 -0.002 0.000 0.766 128 E HN 0.307 nan 8.360 nan 0.000 0.507 129 R N 1.186 121.685 120.500 -0.002 0.000 2.333 129 R HA -0.250 4.090 4.340 0.000 0.000 0.213 129 R C -0.014 176.285 176.300 -0.002 0.000 0.711 129 R CA 0.615 56.714 56.100 -0.002 0.000 0.476 129 R CB -1.810 28.488 30.300 -0.002 0.000 1.300 129 R HN 0.383 nan 8.270 nan 0.000 0.536 130 A N 1.491 124.309 122.820 -0.002 0.000 2.476 130 A HA 0.514 4.834 4.320 0.000 0.000 0.263 130 A C 0.852 178.435 177.584 -0.002 0.000 1.342 130 A CA 0.214 52.250 52.037 -0.002 0.000 0.926 130 A CB -0.080 18.919 19.000 -0.002 0.000 1.019 130 A HN 0.777 nan 8.150 nan 0.000 0.515 131 A N 1.014 123.833 122.820 -0.002 0.000 2.513 131 A HA 0.158 4.478 4.320 0.000 0.000 0.274 131 A C 0.793 178.376 177.584 -0.002 0.000 1.115 131 A CA 0.087 52.123 52.037 -0.002 0.000 0.792 131 A CB -0.413 18.586 19.000 -0.002 0.000 1.053 131 A HN 0.485 nan 8.150 nan 0.000 0.515 132 K N 2.380 122.779 120.400 -0.002 0.000 3.120 132 K HA -0.019 4.301 4.320 0.000 0.000 0.275 132 K C -0.047 176.552 176.600 -0.002 0.000 0.914 132 K CA 0.138 56.424 56.287 -0.002 0.000 1.125 132 K CB 0.140 32.639 32.500 -0.002 0.000 1.053 132 K HN 0.622 nan 8.250 nan 0.000 0.450 133 E N 1.726 121.925 120.200 -0.002 0.000 2.441 133 E HA -0.063 4.287 4.350 0.000 0.000 0.210 133 E C -0.328 176.271 176.600 -0.002 0.000 1.306 133 E CA 0.513 56.912 56.400 -0.002 0.000 1.307 133 E CB -0.210 29.489 29.700 -0.002 0.000 1.297 133 E HN 0.245 nan 8.360 nan 0.000 0.440 134 E N -0.316 119.883 120.200 -0.002 0.000 2.272 134 E HA 0.487 4.837 4.350 0.000 0.000 0.269 134 E C -0.740 175.859 176.600 -0.002 0.000 0.877 134 E CA -0.420 55.978 56.400 -0.002 0.000 0.755 134 E CB 1.350 31.049 29.700 -0.002 0.000 1.192 134 E HN 0.045 nan 8.360 nan 0.000 0.422 135 A N 3.837 126.656 122.820 -0.002 0.000 2.914 135 A HA -0.177 4.143 4.320 0.000 0.000 0.280 135 A C 0.607 178.190 177.584 -0.002 0.000 1.447 135 A CA 1.741 53.778 52.037 -0.002 0.000 0.759 135 A CB -1.931 17.068 19.000 -0.002 0.000 1.034 135 A HN 0.533 nan 8.150 nan 0.000 0.529 136 Q N -1.881 117.918 119.800 -0.002 0.000 1.288 136 Q HA 0.108 4.448 4.340 0.000 0.000 0.128 136 Q C 0.107 176.106 176.000 -0.001 0.000 0.693 136 Q CA 0.753 56.555 55.803 -0.001 0.000 0.614 136 Q CB 0.186 28.923 28.738 -0.001 0.000 1.089 136 Q HN 0.346 nan 8.270 nan 0.000 0.323 137 K N 1.208 121.607 120.400 -0.002 0.000 2.805 137 K HA 0.819 5.139 4.320 0.000 0.000 0.227 137 K C -1.120 175.479 176.600 -0.002 0.000 1.207 137 K CA 0.396 56.682 56.287 -0.002 0.000 1.153 137 K CB 0.327 32.826 32.500 -0.002 0.000 1.688 137 K HN 0.345 nan 8.250 nan 0.000 0.467 138 A N 0.000 122.819 122.820 -0.002 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486