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 3hk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.144 174.990 0.257 0.000 1.270 1 C CA 0.000 59.180 59.018 0.269 0.000 1.963 1 C CB 0.000 27.862 27.740 0.204 0.000 2.134 2 D N 2.459 122.945 120.400 0.142 0.000 2.149 2 D HA -0.084 4.591 4.640 0.058 0.000 0.198 2 D C 2.123 178.475 176.300 0.086 0.000 0.990 2 D CA 1.977 56.036 54.000 0.097 0.000 0.839 2 D CB -0.003 40.828 40.800 0.052 0.000 0.948 2 D HN 0.690 nan 8.370 nan 0.000 0.460 3 A N -0.475 122.357 122.820 0.020 0.000 2.076 3 A HA -0.152 4.203 4.320 0.058 0.000 0.220 3 A C 1.739 179.209 177.584 -0.189 0.000 1.160 3 A CA 0.932 52.883 52.037 -0.142 0.000 0.653 3 A CB -0.724 18.077 19.000 -0.331 0.000 0.801 3 A HN 0.206 nan 8.150 nan 0.000 0.455 4 F N -0.747 119.274 119.950 0.118 0.000 2.698 4 F HA 0.147 4.713 4.527 0.064 0.000 0.295 4 F C 0.921 176.913 175.800 0.320 0.000 1.124 4 F CA -0.124 57.956 58.000 0.133 0.000 1.426 4 F CB -0.105 38.902 39.000 0.011 0.000 1.120 4 F HN -0.177 nan 8.300 nan 0.000 0.583 5 V N 0.977 121.106 119.914 0.359 0.000 2.599 5 V HA 0.444 4.599 4.120 0.058 0.000 0.300 5 V C 0.673 176.919 176.094 0.252 0.000 1.034 5 V CA 0.717 63.176 62.300 0.266 0.000 1.115 5 V CB 0.015 31.916 31.823 0.131 0.000 0.934 5 V HN 0.472 nan 8.190 nan 0.000 0.485 6 G N 3.977 112.883 108.800 0.178 0.000 2.362 6 G HA2 0.249 4.244 3.960 0.058 0.000 0.288 6 G HA3 0.249 4.244 3.960 0.058 0.000 0.288 6 G C -0.805 173.991 174.900 -0.173 0.000 1.305 6 G CA -0.479 44.543 45.100 -0.130 0.000 0.910 6 G HN 0.597 nan 8.290 nan 0.000 0.518 7 T N 0.798 115.122 114.554 -0.384 0.000 2.770 7 T HA 0.594 4.979 4.350 0.058 0.000 0.283 7 T C -1.177 173.309 174.700 -0.356 0.000 0.988 7 T CA 0.107 62.084 62.100 -0.205 0.000 0.957 7 T CB 0.750 69.553 68.868 -0.108 0.000 0.930 7 T HN 0.450 nan 8.240 nan 0.000 0.443 8 W N 3.285 124.622 121.300 0.061 0.000 2.632 8 W HA 0.539 5.233 4.660 0.058 0.000 0.328 8 W C 0.071 176.745 176.519 0.259 0.000 1.044 8 W CA -1.098 56.325 57.345 0.129 0.000 1.225 8 W CB 1.260 30.756 29.460 0.061 0.000 1.396 8 W HN 0.494 nan 8.180 nan 0.000 0.499 9 K N 2.170 122.838 120.400 0.448 0.000 2.207 9 K HA 0.740 5.095 4.320 0.058 0.000 0.255 9 K C -0.971 175.716 176.600 0.146 0.000 0.941 9 K CA -1.112 55.353 56.287 0.295 0.000 0.825 9 K CB 2.107 34.685 32.500 0.131 0.000 1.119 9 K HN 0.463 nan 8.250 nan 0.000 0.430 10 L N 3.712 124.848 121.223 -0.145 0.000 2.455 10 L HA 0.010 4.385 4.340 0.058 0.000 0.272 10 L C 0.490 177.198 176.870 -0.271 0.000 1.174 10 L CA 0.384 54.870 54.840 -0.591 0.000 0.869 10 L CB 1.349 43.079 42.059 -0.549 0.000 1.130 10 L HN 0.768 nan 8.230 nan 0.000 0.474 11 V N 0.546 120.304 119.914 -0.261 0.000 3.572 11 V HA 0.475 4.630 4.120 0.058 0.000 0.260 11 V C 0.390 176.411 176.094 -0.121 0.000 1.324 11 V CA 0.731 62.956 62.300 -0.125 0.000 1.068 11 V CB -0.191 31.603 31.823 -0.048 0.000 0.837 11 V HN 0.843 nan 8.190 nan 0.000 0.450 12 S N -0.580 115.020 115.700 -0.167 0.000 2.550 12 S HA 0.759 5.264 4.470 0.058 0.000 0.270 12 S C -0.795 173.704 174.600 -0.168 0.000 1.145 12 S CA 0.072 58.196 58.200 -0.127 0.000 0.852 12 S CB 1.977 65.130 63.200 -0.078 0.000 1.119 12 S HN 0.738 nan 8.310 nan 0.000 0.465 13 S N 0.469 116.095 115.700 -0.123 0.000 2.619 13 S HA 0.559 5.064 4.470 0.058 0.000 0.280 13 S C -1.748 172.826 174.600 -0.044 0.000 1.150 13 S CA -0.456 57.665 58.200 -0.131 0.000 0.978 13 S CB 1.124 64.230 63.200 -0.158 0.000 1.041 13 S HN 0.745 nan 8.310 nan 0.000 0.485 14 E N 2.761 122.946 120.200 -0.026 0.000 2.224 14 E HA 0.406 4.791 4.350 0.058 0.000 0.265 14 E C -0.106 176.534 176.600 0.065 0.000 0.878 14 E CA -0.697 55.714 56.400 0.018 0.000 0.759 14 E CB 1.381 31.081 29.700 -0.000 0.000 1.164 14 E HN 0.837 nan 8.360 nan 0.000 0.414 15 N N 2.184 120.938 118.700 0.091 0.000 2.741 15 N HA -0.237 4.538 4.740 0.058 0.000 0.251 15 N C 0.364 176.003 175.510 0.215 0.000 1.112 15 N CA -0.012 53.109 53.050 0.118 0.000 0.750 15 N CB -0.370 38.172 38.487 0.092 0.000 1.119 15 N HN 0.482 nan 8.380 nan 0.000 0.561 16 F N 1.596 121.565 119.950 0.032 0.000 2.146 16 F HA -0.079 4.483 4.527 0.057 0.000 0.298 16 F C 2.211 178.063 175.800 0.087 0.000 1.096 16 F CA 2.026 60.066 58.000 0.066 0.000 1.275 16 F CB -0.590 38.421 39.000 0.018 0.000 1.008 16 F HN 0.148 nan 8.300 nan 0.000 0.480 17 D N 0.001 120.398 120.400 -0.006 0.000 2.097 17 D HA -0.191 4.484 4.640 0.058 0.000 0.195 17 D C 1.815 178.058 176.300 -0.095 0.000 0.989 17 D CA 1.742 55.650 54.000 -0.152 0.000 0.827 17 D CB -0.227 40.508 40.800 -0.107 0.000 0.966 17 D HN 0.177 nan 8.370 nan 0.000 0.456 18 D N -1.137 119.264 120.400 0.001 0.000 2.144 18 D HA -0.182 4.493 4.640 0.058 0.000 0.199 18 D C 1.743 178.063 176.300 0.035 0.000 0.984 18 D CA 0.692 54.702 54.000 0.017 0.000 0.834 18 D CB -0.522 40.307 40.800 0.048 0.000 0.955 18 D HN 0.362 nan 8.370 nan 0.000 0.465 19 Y N 1.000 121.295 120.300 -0.007 0.000 2.097 19 Y HA -0.213 4.371 4.550 0.057 0.000 0.282 19 Y C 2.319 178.193 175.900 -0.043 0.000 1.152 19 Y CA 1.637 59.746 58.100 0.015 0.000 1.136 19 Y CB -0.352 38.168 38.460 0.100 0.000 0.975 19 Y HN -0.118 nan 8.280 nan 0.000 0.498 20 M N 0.048 119.492 119.600 -0.259 0.000 2.159 20 M HA -0.248 4.267 4.480 0.058 0.000 0.263 20 M C 2.114 178.245 176.300 -0.283 0.000 1.063 20 M CA 1.905 56.977 55.300 -0.380 0.000 1.110 20 M CB -0.308 32.032 32.600 -0.433 0.000 1.374 20 M HN 0.213 nan 8.290 nan 0.000 0.411 21 K N -0.119 120.164 120.400 -0.195 0.000 2.057 21 K HA -0.221 4.133 4.320 0.058 0.000 0.207 21 K C 1.895 178.427 176.600 -0.113 0.000 1.049 21 K CA 1.495 57.709 56.287 -0.121 0.000 0.931 21 K CB -0.184 32.272 32.500 -0.073 0.000 0.714 21 K HN 0.141 nan 8.250 nan 0.000 0.440 22 E N 0.987 121.103 120.200 -0.141 0.000 2.077 22 E HA -0.143 4.242 4.350 0.058 0.000 0.193 22 E C 1.734 178.264 176.600 -0.116 0.000 0.989 22 E CA 1.124 57.456 56.400 -0.113 0.000 0.800 22 E CB -0.072 29.569 29.700 -0.098 0.000 0.746 22 E HN 0.014 nan 8.360 nan 0.000 0.452 23 V N -0.696 119.081 119.914 -0.229 0.000 2.515 23 V HA 0.032 4.186 4.120 0.058 0.000 0.250 23 V C 1.677 177.780 176.094 0.015 0.000 1.058 23 V CA 1.390 63.629 62.300 -0.101 0.000 1.064 23 V CB -0.406 31.241 31.823 -0.295 0.000 0.675 23 V HN 0.576 nan 8.190 nan 0.000 0.461 24 G N -0.543 108.222 108.800 -0.058 0.000 2.148 24 G HA2 -0.166 3.829 3.960 0.058 0.000 0.157 24 G HA3 -0.166 3.829 3.960 0.058 0.000 0.157 24 G C -0.009 174.868 174.900 -0.039 0.000 1.012 24 G CA -0.133 44.957 45.100 -0.016 0.000 0.677 24 G HN 0.330 nan 8.290 nan 0.000 0.506 25 V N 1.135 120.993 119.914 -0.094 0.000 2.655 25 V HA 0.533 4.688 4.120 0.058 0.000 0.300 25 V C 1.636 177.691 176.094 -0.065 0.000 1.044 25 V CA 0.416 62.656 62.300 -0.099 0.000 1.095 25 V CB 1.109 32.835 31.823 -0.162 0.000 0.952 25 V HN 0.749 nan 8.190 nan 0.000 0.485 26 G N 2.328 111.108 108.800 -0.032 0.000 2.544 26 G HA2 0.174 4.169 3.960 0.058 0.000 0.242 26 G HA3 0.174 4.169 3.960 0.058 0.000 0.242 26 G C 0.417 175.340 174.900 0.038 0.000 1.247 26 G CA -0.196 44.917 45.100 0.022 0.000 0.840 26 G HN 0.722 nan 8.290 nan 0.000 0.578 27 F N 2.286 122.205 119.950 -0.052 0.000 2.063 27 F HA -0.242 4.321 4.527 0.059 0.000 0.298 27 F C 2.667 178.434 175.800 -0.055 0.000 1.109 27 F CA 2.672 60.640 58.000 -0.053 0.000 1.212 27 F CB 0.010 38.987 39.000 -0.039 0.000 0.973 27 F HN 0.431 nan 8.300 nan 0.000 0.480 28 A N -0.900 122.051 122.820 0.218 0.000 1.898 28 A HA -0.157 4.197 4.320 0.058 0.000 0.216 28 A C 2.142 179.707 177.584 -0.032 0.000 1.181 28 A CA 2.157 54.263 52.037 0.114 0.000 0.620 28 A CB -1.367 17.707 19.000 0.123 0.000 0.819 28 A HN 0.450 nan 8.150 nan 0.000 0.442 29 T N -0.251 114.280 114.554 -0.038 0.000 2.777 29 T HA -0.118 4.267 4.350 0.058 0.000 0.266 29 T C 2.027 176.637 174.700 -0.150 0.000 1.040 29 T CA 1.384 63.440 62.100 -0.074 0.000 1.141 29 T CB -0.241 68.596 68.868 -0.053 0.000 0.868 29 T HN 0.497 nan 8.240 nan 0.000 0.444 30 R N 0.983 121.357 120.500 -0.211 0.000 2.105 30 R HA -0.070 4.305 4.340 0.058 0.000 0.239 30 R C 2.538 178.652 176.300 -0.311 0.000 1.135 30 R CA 1.258 57.174 56.100 -0.307 0.000 0.967 30 R CB -0.236 29.849 30.300 -0.358 0.000 0.861 30 R HN 0.357 nan 8.270 nan 0.000 0.442 31 K N 0.868 121.068 120.400 -0.333 0.000 2.026 31 K HA -0.133 4.222 4.320 0.058 0.000 0.208 31 K C 2.013 178.462 176.600 -0.251 0.000 1.048 31 K CA 1.434 57.547 56.287 -0.290 0.000 0.929 31 K CB 0.003 32.355 32.500 -0.247 0.000 0.713 31 K HN -0.031 nan 8.250 nan 0.000 0.439 32 V N 1.280 121.045 119.914 -0.248 0.000 2.295 32 V HA -0.262 3.893 4.120 0.058 0.000 0.246 32 V C 2.445 178.330 176.094 -0.349 0.000 1.049 32 V CA 2.047 64.120 62.300 -0.379 0.000 1.024 32 V CB -0.793 30.893 31.823 -0.229 0.000 0.648 32 V HN 0.528 nan 8.190 nan 0.000 0.447 33 A N 0.472 123.191 122.820 -0.167 0.000 1.940 33 A HA -0.135 4.220 4.320 0.058 0.000 0.219 33 A C 2.393 180.037 177.584 0.101 0.000 1.176 33 A CA 2.045 54.086 52.037 0.006 0.000 0.631 33 A CB -1.195 17.800 19.000 -0.008 0.000 0.814 33 A HN 0.557 nan 8.150 nan 0.000 0.446 34 G N 0.102 108.886 108.800 -0.025 0.000 2.422 34 G HA2 -0.150 3.845 3.960 0.058 0.000 0.218 34 G HA3 -0.150 3.845 3.960 0.058 0.000 0.218 34 G C 1.597 176.479 174.900 -0.030 0.000 1.140 34 G CA 1.232 46.350 45.100 0.030 0.000 0.775 34 G HN 0.725 nan 8.290 nan 0.000 0.545 35 M N -0.238 119.269 119.600 -0.154 0.000 2.510 35 M HA 0.577 5.092 4.480 0.058 0.000 0.256 35 M C 1.326 177.551 176.300 -0.125 0.000 1.132 35 M CA 0.080 55.286 55.300 -0.156 0.000 1.105 35 M CB 0.246 32.722 32.600 -0.206 0.000 1.375 35 M HN 0.039 nan 8.290 nan 0.000 0.477 36 A N 2.351 125.057 122.820 -0.191 0.000 2.483 36 A HA 0.293 4.648 4.320 0.058 0.000 0.238 36 A C -0.018 177.624 177.584 0.097 0.000 1.070 36 A CA -0.067 51.998 52.037 0.047 0.000 0.770 36 A CB 0.265 19.315 19.000 0.083 0.000 1.008 36 A HN 0.346 nan 8.150 nan 0.000 0.497 37 K N 2.901 123.395 120.400 0.157 0.000 2.682 37 K HA 0.316 4.671 4.320 0.058 0.000 0.189 37 K C -2.722 173.942 176.600 0.107 0.000 1.062 37 K CA -1.572 54.768 56.287 0.088 0.000 0.997 37 K CB 0.747 33.295 32.500 0.080 0.000 1.405 37 K HN 0.582 nan 8.250 nan 0.000 0.588 38 P HA 0.233 nan 4.420 nan 0.000 0.277 38 P C -0.503 176.933 177.300 0.226 0.000 1.240 38 P CA -0.527 62.677 63.100 0.174 0.000 0.798 38 P CB 0.867 32.687 31.700 0.201 0.000 0.979 39 N N 1.114 119.939 118.700 0.209 0.000 2.487 39 N HA 0.408 5.183 4.740 0.058 0.000 0.292 39 N C -0.386 175.258 175.510 0.224 0.000 1.108 39 N CA -0.413 52.785 53.050 0.246 0.000 0.956 39 N CB 0.981 39.562 38.487 0.156 0.000 1.176 39 N HN 0.472 nan 8.380 nan 0.000 0.484 40 M N 2.523 122.251 119.600 0.214 0.000 2.167 40 M HA 0.479 4.994 4.480 0.058 0.000 0.333 40 M C -1.532 174.879 176.300 0.185 0.000 1.030 40 M CA -0.648 54.691 55.300 0.064 0.000 0.963 40 M CB 0.562 32.983 32.600 -0.299 0.000 1.589 40 M HN 0.374 nan 8.290 nan 0.000 0.431 41 I N 6.628 127.280 120.570 0.136 0.000 2.382 41 I HA 0.434 4.639 4.170 0.058 0.000 0.286 41 I C -0.794 175.402 176.117 0.132 0.000 1.002 41 I CA -0.091 61.295 61.300 0.143 0.000 1.135 41 I CB 1.504 39.552 38.000 0.079 0.000 1.288 41 I HN 0.609 nan 8.210 nan 0.000 0.448 42 I N 5.711 126.395 120.570 0.190 0.000 2.433 42 I HA 0.573 4.778 4.170 0.058 0.000 0.292 42 I C -0.158 176.025 176.117 0.110 0.000 1.001 42 I CA -0.242 61.149 61.300 0.152 0.000 1.119 42 I CB 1.786 39.919 38.000 0.222 0.000 1.289 42 I HN 0.665 nan 8.210 nan 0.000 0.438 43 S N 5.002 120.725 115.700 0.039 0.000 2.627 43 S HA 0.854 5.359 4.470 0.058 0.000 0.283 43 S C -1.015 173.559 174.600 -0.044 0.000 1.127 43 S CA -0.750 57.454 58.200 0.007 0.000 0.863 43 S CB 2.391 65.587 63.200 -0.008 0.000 1.121 43 S HN 0.264 nan 8.310 nan 0.000 0.479 44 V N 2.020 121.910 119.914 -0.041 0.000 2.638 44 V HA 0.637 4.792 4.120 0.058 0.000 0.306 44 V C -1.054 175.002 176.094 -0.063 0.000 1.052 44 V CA -0.660 61.596 62.300 -0.073 0.000 0.885 44 V CB 1.881 33.678 31.823 -0.045 0.000 0.999 44 V HN 0.981 nan 8.190 nan 0.000 0.424 45 N N 2.872 121.522 118.700 -0.083 0.000 2.576 45 N HA 0.516 5.291 4.740 0.058 0.000 0.269 45 N C 0.442 175.913 175.510 -0.065 0.000 1.058 45 N CA 0.906 53.918 53.050 -0.063 0.000 0.860 45 N CB 1.807 40.256 38.487 -0.063 0.000 1.249 45 N HN 1.045 nan 8.380 nan 0.000 0.525 46 G N 4.202 112.974 108.800 -0.048 0.000 2.596 46 G HA2 -0.380 3.615 3.960 0.058 0.000 0.304 46 G HA3 -0.380 3.615 3.960 0.058 0.000 0.304 46 G C 0.350 175.217 174.900 -0.054 0.000 1.189 46 G CA 0.940 46.014 45.100 -0.042 0.000 0.986 46 G HN 0.687 nan 8.290 nan 0.000 0.548 47 D N 0.337 120.702 120.400 -0.060 0.000 2.349 47 D HA 0.386 5.061 4.640 0.058 0.000 0.214 47 D C 0.844 177.070 176.300 -0.123 0.000 1.063 47 D CA 0.050 54.009 54.000 -0.069 0.000 0.847 47 D CB 0.247 41.021 40.800 -0.042 0.000 0.933 47 D HN 0.483 nan 8.370 nan 0.000 0.513 48 L N 1.379 122.512 121.223 -0.150 0.000 2.264 48 L HA 0.369 4.744 4.340 0.058 0.000 0.289 48 L C -0.837 175.837 176.870 -0.327 0.000 1.044 48 L CA -0.761 53.938 54.840 -0.235 0.000 0.807 48 L CB 1.638 43.592 42.059 -0.175 0.000 1.192 48 L HN -0.183 nan 8.230 nan 0.000 0.425 49 V N 3.937 123.489 119.914 -0.602 0.000 2.472 49 V HA 0.579 4.734 4.120 0.058 0.000 0.290 49 V C 0.130 175.776 176.094 -0.747 0.000 1.037 49 V CA -0.480 61.396 62.300 -0.706 0.000 0.908 49 V CB 1.705 32.921 31.823 -1.012 0.000 0.985 49 V HN 0.815 nan 8.190 nan 0.000 0.454 50 T N 5.936 120.277 114.554 -0.354 0.000 2.824 50 T HA 0.666 5.050 4.350 0.058 0.000 0.282 50 T C -0.478 174.203 174.700 -0.032 0.000 0.993 50 T CA -0.181 61.814 62.100 -0.175 0.000 0.967 50 T CB 1.042 69.845 68.868 -0.108 0.000 0.960 50 T HN 0.405 nan 8.240 nan 0.000 0.441 51 I N 3.354 123.971 120.570 0.078 0.000 2.418 51 I HA 0.470 4.675 4.170 0.058 0.000 0.287 51 I C 0.145 176.307 176.117 0.075 0.000 1.008 51 I CA -0.814 60.543 61.300 0.096 0.000 1.104 51 I CB 1.673 39.758 38.000 0.141 0.000 1.264 51 I HN 0.302 nan 8.210 nan 0.000 0.438 52 R N 3.401 123.937 120.500 0.059 0.000 2.589 52 R HA 0.607 4.982 4.340 0.058 0.000 0.293 52 R C -0.667 175.669 176.300 0.060 0.000 0.963 52 R CA -0.642 55.493 56.100 0.057 0.000 0.905 52 R CB 2.343 32.674 30.300 0.052 0.000 1.144 52 R HN 0.550 nan 8.270 nan 0.000 0.459 53 S N 1.656 117.396 115.700 0.066 0.000 2.519 53 S HA 0.339 4.844 4.470 0.058 0.000 0.309 53 S C -1.171 173.485 174.600 0.093 0.000 1.100 53 S CA -0.676 57.574 58.200 0.083 0.000 1.059 53 S CB 0.976 64.227 63.200 0.085 0.000 1.008 53 S HN 0.544 nan 8.310 nan 0.000 0.478 54 E N 2.034 122.298 120.200 0.106 0.000 2.275 54 E HA 0.590 4.975 4.350 0.058 0.000 0.270 54 E C -1.145 175.523 176.600 0.114 0.000 0.882 54 E CA -0.696 55.761 56.400 0.096 0.000 0.758 54 E CB 2.126 31.870 29.700 0.074 0.000 1.195 54 E HN 0.676 nan 8.360 nan 0.000 0.419 55 S N -0.235 115.534 115.700 0.116 0.000 2.688 55 S HA 0.253 4.758 4.470 0.058 0.000 0.275 55 S C 0.874 175.517 174.600 0.072 0.000 1.175 55 S CA -0.151 58.128 58.200 0.132 0.000 0.818 55 S CB 1.074 64.412 63.200 0.231 0.000 1.157 55 S HN 0.522 nan 8.310 nan 0.000 0.482 56 T N -1.056 113.493 114.554 -0.009 0.000 2.977 56 T HA 0.049 4.434 4.350 0.058 0.000 0.271 56 T C 1.005 175.515 174.700 -0.317 0.000 1.105 56 T CA 1.144 63.110 62.100 -0.222 0.000 1.116 56 T CB -0.820 67.808 68.868 -0.401 0.000 0.878 56 T HN 0.525 nan 8.240 nan 0.000 0.509 57 F N 0.755 120.726 119.950 0.035 0.000 2.559 57 F HA 0.545 5.106 4.527 0.057 0.000 0.286 57 F C 0.860 176.681 175.800 0.035 0.000 1.108 57 F CA -0.533 57.487 58.000 0.034 0.000 1.436 57 F CB 0.473 39.496 39.000 0.038 0.000 1.130 57 F HN 0.049 nan 8.300 nan 0.000 0.584 58 K N 0.284 120.814 120.400 0.216 0.000 2.557 58 K HA 0.318 4.673 4.320 0.058 0.000 0.257 58 K C -1.893 174.774 176.600 0.111 0.000 0.933 58 K CA -0.490 55.885 56.287 0.147 0.000 0.820 58 K CB 1.006 33.597 32.500 0.152 0.000 1.330 58 K HN -0.204 nan 8.250 nan 0.000 0.432 59 N N 2.055 120.804 118.700 0.081 0.000 2.296 59 N HA 0.436 5.211 4.740 0.058 0.000 0.294 59 N C -1.375 174.172 175.510 0.063 0.000 1.033 59 N CA -0.562 52.529 53.050 0.069 0.000 0.839 59 N CB 2.171 40.690 38.487 0.053 0.000 1.395 59 N HN 0.774 nan 8.380 nan 0.000 0.479 60 T N -1.749 112.844 114.554 0.065 0.000 2.906 60 T HA 0.629 5.014 4.350 0.058 0.000 0.295 60 T C -0.704 174.032 174.700 0.060 0.000 1.061 60 T CA -0.780 61.356 62.100 0.060 0.000 1.000 60 T CB 2.815 71.720 68.868 0.063 0.000 1.103 60 T HN 0.488 nan 8.240 nan 0.000 0.486 61 E N 1.475 121.712 120.200 0.062 0.000 2.335 61 E HA 0.574 4.959 4.350 0.058 0.000 0.280 61 E C -1.375 175.273 176.600 0.080 0.000 0.918 61 E CA -1.072 55.365 56.400 0.062 0.000 0.765 61 E CB 1.789 31.514 29.700 0.042 0.000 1.218 61 E HN 0.874 nan 8.360 nan 0.000 0.425 62 I N -0.026 120.605 120.570 0.101 0.000 2.608 62 I HA 0.679 4.884 4.170 0.058 0.000 0.295 62 I C -0.884 175.278 176.117 0.076 0.000 1.049 62 I CA -0.727 60.648 61.300 0.125 0.000 1.063 62 I CB 2.363 40.501 38.000 0.230 0.000 1.248 62 I HN 0.219 nan 8.210 nan 0.000 0.424 63 S N 5.315 120.988 115.700 -0.045 0.000 2.561 63 S HA 0.858 5.363 4.470 0.058 0.000 0.303 63 S C -0.865 173.563 174.600 -0.287 0.000 1.110 63 S CA -0.543 57.553 58.200 -0.174 0.000 1.034 63 S CB 1.346 64.460 63.200 -0.143 0.000 1.010 63 S HN 0.656 nan 8.310 nan 0.000 0.482 64 F N 0.019 119.707 119.950 -0.437 0.000 2.713 64 F HA 0.699 5.233 4.527 0.011 0.000 0.311 64 F C -1.282 174.364 175.800 -0.256 0.000 1.141 64 F CA -1.293 56.377 58.000 -0.550 0.000 0.939 64 F CB 1.043 39.420 39.000 -1.038 0.000 1.325 64 F HN 0.211 nan 8.300 nan 0.000 0.453 65 K N 1.931 122.346 120.400 0.026 0.000 2.156 65 K HA 0.586 4.940 4.320 0.058 0.000 0.254 65 K C -0.937 175.803 176.600 0.233 0.000 0.950 65 K CA -0.937 55.371 56.287 0.034 0.000 0.849 65 K CB 2.287 34.798 32.500 0.019 0.000 1.100 65 K HN 0.623 nan 8.250 nan 0.000 0.434 66 L N 1.528 122.854 121.223 0.172 0.000 2.540 66 L HA -0.037 4.338 4.340 0.058 0.000 0.276 66 L C 1.338 178.292 176.870 0.141 0.000 1.212 66 L CA 0.838 55.794 54.840 0.193 0.000 0.893 66 L CB -0.126 42.003 42.059 0.117 0.000 1.138 66 L HN 1.097 nan 8.230 nan 0.000 0.491 67 G N 2.717 111.598 108.800 0.135 0.000 2.155 67 G HA2 -0.238 3.757 3.960 0.058 0.000 0.257 67 G HA3 -0.238 3.757 3.960 0.058 0.000 0.257 67 G C -0.093 174.869 174.900 0.103 0.000 0.983 67 G CA 0.079 45.236 45.100 0.094 0.000 0.676 67 G HN 0.417 nan 8.290 nan 0.000 0.528 68 V N 0.670 120.675 119.914 0.152 0.000 2.378 68 V HA 0.436 4.591 4.120 0.058 0.000 0.288 68 V C 0.587 176.819 176.094 0.230 0.000 1.016 68 V CA -0.896 61.496 62.300 0.153 0.000 0.840 68 V CB 1.765 33.669 31.823 0.135 0.000 0.994 68 V HN 0.452 nan 8.190 nan 0.000 0.431 69 E N 4.410 124.701 120.200 0.152 0.000 2.452 69 E HA 0.268 4.653 4.350 0.058 0.000 0.261 69 E C -1.117 175.617 176.600 0.223 0.000 0.987 69 E CA -0.057 56.413 56.400 0.115 0.000 0.926 69 E CB 0.546 30.266 29.700 0.033 0.000 0.934 69 E HN 0.572 nan 8.360 nan 0.000 0.452 70 F N 1.251 121.209 119.950 0.014 0.000 2.626 70 F HA 0.458 5.011 4.527 0.043 0.000 0.311 70 F C -0.953 174.855 175.800 0.012 0.000 1.088 70 F CA -1.404 56.611 58.000 0.024 0.000 0.949 70 F CB 0.996 40.026 39.000 0.050 0.000 1.322 70 F HN 0.130 nan 8.300 nan 0.000 0.461 71 D N 1.751 122.225 120.400 0.124 0.000 2.256 71 D HA 0.258 4.933 4.640 0.058 0.000 0.250 71 D C -0.938 175.418 176.300 0.094 0.000 1.093 71 D CA 0.139 54.155 54.000 0.027 0.000 0.882 71 D CB 1.947 42.784 40.800 0.061 0.000 1.185 71 D HN 0.800 nan 8.370 nan 0.000 0.437 72 E N 1.888 122.076 120.200 -0.020 0.000 2.308 72 E HA 0.283 4.668 4.350 0.058 0.000 0.275 72 E C -1.248 175.342 176.600 -0.017 0.000 0.890 72 E CA -0.722 55.696 56.400 0.030 0.000 0.754 72 E CB 1.535 31.210 29.700 -0.042 0.000 1.207 72 E HN 0.177 nan 8.360 nan 0.000 0.426 73 I N 4.202 124.778 120.570 0.010 0.000 2.312 73 I HA 0.139 4.344 4.170 0.058 0.000 0.290 73 I C 0.983 177.082 176.117 -0.029 0.000 1.008 73 I CA -0.293 60.994 61.300 -0.022 0.000 1.226 73 I CB 0.563 38.562 38.000 -0.001 0.000 1.371 73 I HN 0.631 nan 8.210 nan 0.000 0.468 74 T N 2.467 116.972 114.554 -0.081 0.000 2.754 74 T HA 0.425 4.810 4.350 0.058 0.000 0.286 74 T C 1.415 176.090 174.700 -0.042 0.000 0.997 74 T CA -0.047 62.007 62.100 -0.077 0.000 0.982 74 T CB 1.269 70.041 68.868 -0.159 0.000 1.027 74 T HN 0.583 nan 8.240 nan 0.000 0.529 75 A N 1.027 123.840 122.820 -0.012 0.000 1.978 75 A HA -0.084 4.271 4.320 0.058 0.000 0.220 75 A C 1.893 179.473 177.584 -0.007 0.000 1.170 75 A CA 1.657 53.703 52.037 0.015 0.000 0.636 75 A CB -0.912 18.120 19.000 0.055 0.000 0.810 75 A HN 0.977 nan 8.150 nan 0.000 0.448 76 D N -1.615 118.758 120.400 -0.044 0.000 2.319 76 D HA 0.012 4.687 4.640 0.058 0.000 0.230 76 D C -0.584 175.668 176.300 -0.081 0.000 1.094 76 D CA 0.567 54.527 54.000 -0.067 0.000 0.856 76 D CB -0.363 40.377 40.800 -0.099 0.000 0.915 76 D HN 0.335 nan 8.370 nan 0.000 0.517 77 D N 0.451 120.806 120.400 -0.075 0.000 2.907 77 D HA -0.151 4.524 4.640 0.058 0.000 0.226 77 D C -0.331 175.906 176.300 -0.104 0.000 1.141 77 D CA 0.410 54.370 54.000 -0.066 0.000 0.779 77 D CB -1.225 39.555 40.800 -0.034 0.000 1.095 77 D HN 0.477 nan 8.370 nan 0.000 0.430 78 R N 0.668 121.055 120.500 -0.189 0.000 2.410 78 R HA 0.326 4.701 4.340 0.058 0.000 0.288 78 R C 0.759 176.940 176.300 -0.199 0.000 1.051 78 R CA -0.360 55.575 56.100 -0.276 0.000 1.021 78 R CB 1.389 31.307 30.300 -0.638 0.000 1.032 78 R HN -0.045 nan 8.270 nan 0.000 0.481 79 K N 3.272 123.602 120.400 -0.117 0.000 2.267 79 K HA 0.237 4.592 4.320 0.058 0.000 0.282 79 K C -0.574 176.002 176.600 -0.041 0.000 1.078 79 K CA -0.490 55.761 56.287 -0.059 0.000 0.903 79 K CB 0.735 33.232 32.500 -0.005 0.000 1.111 79 K HN 0.450 nan 8.250 nan 0.000 0.475 80 V N 0.623 120.489 119.914 -0.079 0.000 3.046 80 V HA 0.596 4.751 4.120 0.058 0.000 0.316 80 V C -1.086 174.959 176.094 -0.081 0.000 1.104 80 V CA -1.114 61.163 62.300 -0.038 0.000 1.006 80 V CB 1.885 33.633 31.823 -0.126 0.000 1.058 80 V HN 0.541 nan 8.190 nan 0.000 0.440 81 K N 2.040 122.404 120.400 -0.061 0.000 2.240 81 K HA 0.625 4.980 4.320 0.058 0.000 0.271 81 K C -0.597 175.847 176.600 -0.260 0.000 1.018 81 K CA -0.076 56.119 56.287 -0.153 0.000 0.874 81 K CB 1.666 34.123 32.500 -0.071 0.000 1.098 81 K HN 0.829 nan 8.250 nan 0.000 0.458 82 S N 2.775 118.136 115.700 -0.565 0.000 2.503 82 S HA 0.639 5.144 4.470 0.058 0.000 0.301 82 S C -0.184 174.076 174.600 -0.566 0.000 1.087 82 S CA -0.718 57.072 58.200 -0.683 0.000 1.042 82 S CB 1.139 63.647 63.200 -1.153 0.000 1.043 82 S HN 0.397 nan 8.310 nan 0.000 0.489 83 I N 2.919 123.328 120.570 -0.267 0.000 2.569 83 I HA 0.484 4.689 4.170 0.058 0.000 0.290 83 I C -1.116 174.960 176.117 -0.069 0.000 1.088 83 I CA -0.451 60.800 61.300 -0.081 0.000 1.047 83 I CB 1.708 39.686 38.000 -0.036 0.000 1.237 83 I HN 0.422 nan 8.210 nan 0.000 0.421 84 I N 5.070 125.628 120.570 -0.019 0.000 2.433 84 I HA 0.470 4.675 4.170 0.058 0.000 0.292 84 I C -0.063 176.062 176.117 0.013 0.000 1.001 84 I CA -0.366 60.880 61.300 -0.091 0.000 1.119 84 I CB 2.269 40.049 38.000 -0.366 0.000 1.289 84 I HN 0.597 nan 8.210 nan 0.000 0.438 85 T N 3.236 117.786 114.554 -0.006 0.000 2.916 85 T HA 0.637 5.022 4.350 0.058 0.000 0.292 85 T C -0.906 173.799 174.700 0.009 0.000 1.064 85 T CA -0.818 61.295 62.100 0.022 0.000 1.011 85 T CB 2.184 71.061 68.868 0.015 0.000 1.152 85 T HN 0.285 nan 8.240 nan 0.000 0.510 86 L N 2.236 123.476 121.223 0.029 0.000 2.276 86 L HA 0.663 5.038 4.340 0.058 0.000 0.286 86 L C -1.149 175.743 176.870 0.037 0.000 1.024 86 L CA -0.033 54.828 54.840 0.035 0.000 0.826 86 L CB 0.630 42.724 42.059 0.059 0.000 1.211 86 L HN 0.857 nan 8.230 nan 0.000 0.422 87 D N 3.920 124.340 120.400 0.034 0.000 2.402 87 D HA 0.489 5.164 4.640 0.058 0.000 0.252 87 D C 0.708 177.030 176.300 0.037 0.000 1.294 87 D CA 0.401 54.417 54.000 0.028 0.000 0.948 87 D CB 1.131 41.939 40.800 0.013 0.000 1.202 87 D HN 0.796 nan 8.370 nan 0.000 0.561 88 G N 2.473 111.296 108.800 0.039 0.000 2.198 88 G HA2 -0.048 3.947 3.960 0.058 0.000 0.260 88 G HA3 -0.048 3.947 3.960 0.058 0.000 0.260 88 G C 1.126 176.060 174.900 0.057 0.000 1.025 88 G CA 0.700 45.824 45.100 0.039 0.000 0.769 88 G HN 1.642 nan 8.290 nan 0.000 0.507 89 G N -2.070 106.778 108.800 0.079 0.000 2.184 89 G HA2 0.167 4.162 3.960 0.058 0.000 0.264 89 G HA3 0.167 4.162 3.960 0.058 0.000 0.264 89 G C 0.756 175.789 174.900 0.220 0.000 0.975 89 G CA 1.325 46.498 45.100 0.122 0.000 0.642 89 G HN 2.350 nan 8.290 nan 0.000 0.536 90 A N -0.131 122.788 122.820 0.165 0.000 2.303 90 A HA 0.813 5.168 4.320 0.058 0.000 0.317 90 A C 0.232 177.829 177.584 0.022 0.000 1.149 90 A CA -0.546 51.599 52.037 0.180 0.000 0.822 90 A CB 0.839 19.891 19.000 0.086 0.000 1.131 90 A HN 0.731 nan 8.150 nan 0.000 0.493 91 L N 2.318 123.412 121.223 -0.215 0.000 2.278 91 L HA 0.366 4.740 4.340 0.058 0.000 0.287 91 L C -0.798 175.961 176.870 -0.184 0.000 1.072 91 L CA -0.437 54.222 54.840 -0.301 0.000 0.819 91 L CB 1.168 42.871 42.059 -0.595 0.000 1.176 91 L HN 0.411 nan 8.230 nan 0.000 0.435 92 V N 4.161 124.009 119.914 -0.111 0.000 2.357 92 V HA 0.284 4.439 4.120 0.058 0.000 0.284 92 V C -0.096 175.941 176.094 -0.095 0.000 1.018 92 V CA -0.551 61.699 62.300 -0.084 0.000 0.841 92 V CB 1.544 33.341 31.823 -0.043 0.000 0.991 92 V HN 0.743 nan 8.190 nan 0.000 0.437 93 Q N 4.029 123.765 119.800 -0.107 0.000 2.307 93 Q HA 0.660 5.035 4.340 0.058 0.000 0.262 93 Q C -1.613 174.342 176.000 -0.075 0.000 0.961 93 Q CA -0.471 55.260 55.803 -0.120 0.000 0.882 93 Q CB 2.063 30.710 28.738 -0.152 0.000 1.264 93 Q HN 0.582 nan 8.270 nan 0.000 0.446 94 V N 4.578 124.448 119.914 -0.074 0.000 2.417 94 V HA 0.315 4.470 4.120 0.058 0.000 0.291 94 V C -0.581 175.484 176.094 -0.049 0.000 1.024 94 V CA -0.652 61.628 62.300 -0.033 0.000 0.861 94 V CB 1.584 33.396 31.823 -0.018 0.000 0.985 94 V HN 0.822 nan 8.190 nan 0.000 0.436 95 Q N 4.094 123.906 119.800 0.020 0.000 2.307 95 Q HA 0.575 4.950 4.340 0.058 0.000 0.262 95 Q C -0.947 175.194 176.000 0.235 0.000 0.961 95 Q CA -0.581 55.248 55.803 0.042 0.000 0.882 95 Q CB 2.519 31.256 28.738 -0.002 0.000 1.264 95 Q HN 0.586 nan 8.270 nan 0.000 0.446 96 K N 2.580 123.102 120.400 0.202 0.000 2.324 96 K HA 0.622 4.977 4.320 0.058 0.000 0.253 96 K C -1.454 175.359 176.600 0.355 0.000 0.932 96 K CA -0.677 55.750 56.287 0.234 0.000 0.799 96 K CB 1.681 34.214 32.500 0.054 0.000 1.154 96 K HN 0.647 nan 8.250 nan 0.000 0.425 97 W N 1.159 122.428 121.300 -0.053 0.000 3.571 97 W HA 0.274 4.967 4.660 0.054 0.000 0.294 97 W C -1.345 175.152 176.519 -0.037 0.000 1.257 97 W CA -0.784 56.533 57.345 -0.046 0.000 1.206 97 W CB 0.572 30.004 29.460 -0.047 0.000 1.325 97 W HN 0.557 nan 8.180 nan 0.000 0.546 98 D N 2.655 122.972 120.400 -0.138 0.000 2.737 98 D HA -0.132 4.543 4.640 0.058 0.000 0.233 98 D C 1.472 177.577 176.300 -0.325 0.000 1.155 98 D CA 2.856 56.722 54.000 -0.223 0.000 0.667 98 D CB -1.303 39.369 40.800 -0.212 0.000 1.060 98 D HN 1.770 nan 8.370 nan 0.000 0.427 99 G N -0.920 107.719 108.800 -0.268 0.000 2.166 99 G HA2 -0.389 3.606 3.960 0.058 0.000 0.260 99 G HA3 -0.389 3.606 3.960 0.058 0.000 0.260 99 G C 0.372 175.070 174.900 -0.336 0.000 0.986 99 G CA 1.057 46.014 45.100 -0.239 0.000 0.683 99 G HN 0.541 nan 8.290 nan 0.000 0.527 100 K N -0.206 119.840 120.400 -0.591 0.000 2.258 100 K HA 0.774 5.129 4.320 0.058 0.000 0.236 100 K C 0.075 176.319 176.600 -0.592 0.000 1.008 100 K CA -0.087 55.768 56.287 -0.719 0.000 0.869 100 K CB 1.917 33.678 32.500 -1.232 0.000 1.171 100 K HN 0.552 nan 8.250 nan 0.000 0.447 101 S N -0.621 114.878 115.700 -0.335 0.000 2.550 101 S HA 0.506 5.011 4.470 0.058 0.000 0.270 101 S C -1.065 173.639 174.600 0.174 0.000 1.145 101 S CA -0.730 57.472 58.200 0.004 0.000 0.852 101 S CB 2.085 65.285 63.200 0.000 0.000 1.119 101 S HN 0.534 nan 8.310 nan 0.000 0.465 102 T N 0.889 115.634 114.554 0.319 0.000 2.903 102 T HA 0.729 5.114 4.350 0.058 0.000 0.299 102 T C -1.336 173.470 174.700 0.177 0.000 1.093 102 T CA -0.245 62.024 62.100 0.282 0.000 1.002 102 T CB 1.910 71.014 68.868 0.394 0.000 1.127 102 T HN 0.790 nan 8.240 nan 0.000 0.488 103 T N 3.718 118.354 114.554 0.137 0.000 2.824 103 T HA 0.657 5.042 4.350 0.058 0.000 0.282 103 T C -0.772 173.939 174.700 0.018 0.000 0.993 103 T CA -0.365 61.769 62.100 0.056 0.000 0.967 103 T CB 0.652 69.540 68.868 0.032 0.000 0.960 103 T HN 0.447 nan 8.240 nan 0.000 0.441 104 I N 3.067 123.624 120.570 -0.023 0.000 2.382 104 I HA 0.411 4.616 4.170 0.058 0.000 0.285 104 I C 0.046 176.113 176.117 -0.084 0.000 1.007 104 I CA -0.506 60.753 61.300 -0.067 0.000 1.142 104 I CB 1.471 39.430 38.000 -0.067 0.000 1.289 104 I HN 0.327 nan 8.210 nan 0.000 0.453 105 K N 6.632 126.982 120.400 -0.083 0.000 2.235 105 K HA 0.615 4.970 4.320 0.058 0.000 0.266 105 K C -0.671 175.876 176.600 -0.088 0.000 0.980 105 K CA -0.690 55.551 56.287 -0.077 0.000 0.849 105 K CB 0.928 33.401 32.500 -0.046 0.000 1.098 105 K HN 0.501 nan 8.250 nan 0.000 0.445 106 R N 3.806 124.236 120.500 -0.116 0.000 2.310 106 R HA 0.250 4.624 4.340 0.058 0.000 0.324 106 R C -0.888 175.466 176.300 0.090 0.000 0.955 106 R CA -0.759 55.283 56.100 -0.097 0.000 0.830 106 R CB 1.464 31.613 30.300 -0.252 0.000 1.154 106 R HN 0.622 nan 8.270 nan 0.000 0.458 107 K N 1.609 122.095 120.400 0.143 0.000 2.385 107 K HA 0.523 4.878 4.320 0.058 0.000 0.248 107 K C -0.601 176.020 176.600 0.036 0.000 0.955 107 K CA -1.218 55.182 56.287 0.188 0.000 0.816 107 K CB 1.911 34.456 32.500 0.075 0.000 1.250 107 K HN 0.106 nan 8.250 nan 0.000 0.434 108 R N 1.549 121.988 120.500 -0.102 0.000 2.312 108 R HA 0.290 4.665 4.340 0.058 0.000 0.311 108 R C -1.103 175.139 176.300 -0.097 0.000 1.004 108 R CA -0.496 55.473 56.100 -0.219 0.000 0.902 108 R CB 0.759 30.825 30.300 -0.390 0.000 1.073 108 R HN 0.814 nan 8.270 nan 0.000 0.457 109 D N 1.640 122.002 120.400 -0.064 0.000 2.386 109 D HA 0.315 4.989 4.640 0.058 0.000 0.247 109 D C 0.693 176.990 176.300 -0.006 0.000 1.336 109 D CA 0.425 54.409 54.000 -0.027 0.000 0.976 109 D CB 1.124 41.914 40.800 -0.016 0.000 1.257 109 D HN 0.650 nan 8.370 nan 0.000 0.570 110 G N 4.766 113.565 108.800 -0.002 0.000 2.611 110 G HA2 -0.341 3.654 3.960 0.058 0.000 0.301 110 G HA3 -0.341 3.654 3.960 0.058 0.000 0.301 110 G C 0.640 175.564 174.900 0.041 0.000 1.233 110 G CA 0.729 45.837 45.100 0.015 0.000 0.993 110 G HN 0.619 nan 8.290 nan 0.000 0.553 111 D N 1.032 121.471 120.400 0.064 0.000 2.319 111 D HA 0.213 4.888 4.640 0.058 0.000 0.230 111 D C 0.636 177.058 176.300 0.204 0.000 1.094 111 D CA 0.575 54.645 54.000 0.117 0.000 0.856 111 D CB 0.161 41.012 40.800 0.084 0.000 0.915 111 D HN 0.334 nan 8.370 nan 0.000 0.517 112 K N 0.430 120.911 120.400 0.134 0.000 2.156 112 K HA 0.460 4.815 4.320 0.058 0.000 0.250 112 K C -0.621 175.956 176.600 -0.039 0.000 0.955 112 K CA -0.951 55.410 56.287 0.123 0.000 0.855 112 K CB 2.487 35.026 32.500 0.064 0.000 1.101 112 K HN 0.103 nan 8.250 nan 0.000 0.434 113 L N 2.105 123.226 121.223 -0.170 0.000 2.298 113 L HA 0.344 4.719 4.340 0.058 0.000 0.284 113 L C -1.121 175.682 176.870 -0.110 0.000 1.013 113 L CA -0.879 53.717 54.840 -0.406 0.000 0.824 113 L CB 1.175 42.590 42.059 -1.073 0.000 1.221 113 L HN 0.180 nan 8.230 nan 0.000 0.418 114 V N 5.832 125.704 119.914 -0.069 0.000 2.370 114 V HA 0.343 4.498 4.120 0.058 0.000 0.279 114 V C -0.074 176.005 176.094 -0.024 0.000 1.029 114 V CA -0.559 61.733 62.300 -0.014 0.000 0.870 114 V CB 1.649 33.462 31.823 -0.016 0.000 0.984 114 V HN 0.470 nan 8.190 nan 0.000 0.451 115 V N 4.914 124.825 119.914 -0.006 0.000 2.357 115 V HA 0.423 4.578 4.120 0.058 0.000 0.284 115 V C -0.077 175.970 176.094 -0.078 0.000 1.018 115 V CA -0.599 61.672 62.300 -0.048 0.000 0.841 115 V CB 1.355 33.161 31.823 -0.029 0.000 0.991 115 V HN 0.919 nan 8.190 nan 0.000 0.437 116 E N 3.553 123.699 120.200 -0.090 0.000 2.129 116 E HA 0.471 4.856 4.350 0.058 0.000 0.268 116 E C -1.198 175.306 176.600 -0.160 0.000 0.900 116 E CA -0.461 55.874 56.400 -0.109 0.000 0.755 116 E CB 1.620 31.280 29.700 -0.066 0.000 1.117 116 E HN 0.666 nan 8.360 nan 0.000 0.410 117 C N 3.338 122.465 119.300 -0.289 0.000 2.303 117 C HA 0.596 5.091 4.460 0.058 0.000 0.326 117 C C -0.076 174.680 174.990 -0.389 0.000 1.285 117 C CA -0.761 57.972 59.018 -0.474 0.000 1.675 117 C CB 0.201 27.308 27.740 -1.055 0.000 2.289 117 C HN 0.456 nan 8.230 nan 0.000 0.512 118 V N 4.786 124.674 119.914 -0.044 0.000 2.638 118 V HA 0.628 4.783 4.120 0.058 0.000 0.306 118 V C -0.374 175.908 176.094 0.312 0.000 1.052 118 V CA -0.409 61.978 62.300 0.145 0.000 0.885 118 V CB 1.723 33.588 31.823 0.070 0.000 0.999 118 V HN 0.941 nan 8.190 nan 0.000 0.424 119 M N 4.294 124.097 119.600 0.338 0.000 2.271 119 M HA 0.504 5.019 4.480 0.058 0.000 0.285 119 M C -0.619 175.750 176.300 0.115 0.000 1.059 119 M CA -0.618 54.808 55.300 0.211 0.000 0.940 119 M CB 1.471 34.176 32.600 0.175 0.000 1.636 119 M HN 0.589 nan 8.290 nan 0.000 0.460 120 K N 3.051 123.492 120.400 0.067 0.000 3.177 120 K HA -0.207 4.147 4.320 0.058 0.000 0.266 120 K C 0.602 177.229 176.600 0.045 0.000 0.937 120 K CA 1.260 57.568 56.287 0.035 0.000 0.702 120 K CB -2.337 30.170 32.500 0.011 0.000 1.365 120 K HN 1.291 nan 8.250 nan 0.000 0.466 121 G N -1.682 107.152 108.800 0.058 0.000 2.189 121 G HA2 -0.349 3.646 3.960 0.058 0.000 0.267 121 G HA3 -0.349 3.646 3.960 0.058 0.000 0.267 121 G C 0.210 175.151 174.900 0.068 0.000 0.975 121 G CA 0.259 45.391 45.100 0.053 0.000 0.644 121 G HN 0.303 nan 8.290 nan 0.000 0.537 122 V N 1.658 121.632 119.914 0.100 0.000 2.406 122 V HA 0.590 4.744 4.120 0.058 0.000 0.272 122 V C 0.497 176.706 176.094 0.192 0.000 1.043 122 V CA 0.302 62.681 62.300 0.131 0.000 0.915 122 V CB 1.438 33.341 31.823 0.132 0.000 0.988 122 V HN 0.285 nan 8.190 nan 0.000 0.466 123 T N 3.789 118.421 114.554 0.131 0.000 2.807 123 T HA 0.409 4.794 4.350 0.058 0.000 0.279 123 T C -0.166 174.567 174.700 0.055 0.000 0.993 123 T CA -0.345 61.800 62.100 0.075 0.000 0.970 123 T CB 1.612 70.497 68.868 0.028 0.000 0.950 123 T HN 0.655 nan 8.240 nan 0.000 0.441 124 S N 2.041 117.716 115.700 -0.040 0.000 2.509 124 S HA 0.677 5.182 4.470 0.058 0.000 0.297 124 S C -0.526 174.019 174.600 -0.093 0.000 1.118 124 S CA -0.494 57.695 58.200 -0.018 0.000 1.074 124 S CB 0.739 63.971 63.200 0.054 0.000 1.038 124 S HN 0.648 nan 8.310 nan 0.000 0.498 125 T N 4.828 119.345 114.554 -0.062 0.000 2.809 125 T HA 0.506 4.891 4.350 0.058 0.000 0.284 125 T C -0.740 173.894 174.700 -0.109 0.000 0.992 125 T CA -0.589 61.464 62.100 -0.079 0.000 0.957 125 T CB 0.879 69.720 68.868 -0.045 0.000 0.942 125 T HN 0.593 nan 8.240 nan 0.000 0.439 126 R N 2.006 122.433 120.500 -0.122 0.000 2.476 126 R HA 0.665 5.039 4.340 0.058 0.000 0.305 126 R C -1.159 175.106 176.300 -0.058 0.000 0.965 126 R CA -0.694 55.310 56.100 -0.161 0.000 0.867 126 R CB 1.956 32.106 30.300 -0.250 0.000 1.176 126 R HN 0.368 nan 8.270 nan 0.000 0.447 127 V N 4.140 123.981 119.914 -0.122 0.000 2.483 127 V HA 0.448 4.603 4.120 0.058 0.000 0.295 127 V C -0.863 175.168 176.094 -0.105 0.000 1.035 127 V CA -0.714 61.570 62.300 -0.027 0.000 0.896 127 V CB 1.174 32.980 31.823 -0.027 0.000 0.986 127 V HN 0.577 nan 8.190 nan 0.000 0.447 128 Y N 2.366 122.663 120.300 -0.004 0.000 2.509 128 Y HA 0.638 5.226 4.550 0.063 0.000 0.341 128 Y C 0.378 176.414 175.900 0.228 0.000 1.038 128 Y CA -0.977 57.185 58.100 0.103 0.000 1.089 128 Y CB 1.834 40.367 38.460 0.123 0.000 1.241 128 Y HN 0.758 nan 8.280 nan 0.000 0.468 129 E N 0.897 121.365 120.200 0.446 0.000 2.359 129 E HA 0.575 4.960 4.350 0.058 0.000 0.266 129 E C -1.134 175.675 176.600 0.348 0.000 0.920 129 E CA -1.330 55.326 56.400 0.427 0.000 0.788 129 E CB 1.575 31.392 29.700 0.194 0.000 1.279 129 E HN 0.496 nan 8.360 nan 0.000 0.438 130 R N 0.497 121.019 120.500 0.037 0.000 2.570 130 R HA 0.249 4.624 4.340 0.058 0.000 0.277 130 R C 0.217 176.431 176.300 -0.144 0.000 1.039 130 R CA 0.319 56.214 56.100 -0.343 0.000 1.065 130 R CB 0.650 30.675 30.300 -0.458 0.000 0.964 130 R HN 0.631 nan 8.270 nan 0.000 0.428 131 A N 0.000 122.723 122.820 -0.161 0.000 2.254 131 A HA 0.000 4.355 4.320 0.058 0.000 0.244 131 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 131 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486