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 3cf5_1_N DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 R N 1.852 122.346 120.500 -0.009 0.000 2.457 3 R HA 0.226 4.566 4.340 -0.000 0.000 0.274 3 R C 0.071 176.363 176.300 -0.013 0.000 0.935 3 R CA 1.455 57.548 56.100 -0.011 0.000 1.115 3 R CB 0.069 30.362 30.300 -0.011 0.000 0.860 3 R HN 0.617 nan 8.270 nan 0.000 0.426 4 A N 5.343 128.154 122.820 -0.015 0.000 3.216 4 A HA 0.209 4.529 4.320 -0.000 0.000 0.321 4 A C -0.398 177.173 177.584 -0.023 0.000 1.042 4 A CA -0.760 51.266 52.037 -0.018 0.000 0.838 4 A CB 0.364 19.354 19.000 -0.017 0.000 1.136 4 A HN 0.725 nan 8.150 nan 0.000 0.483 5 K N -0.039 120.347 120.400 -0.023 0.000 2.443 5 K HA 0.002 4.322 4.320 -0.000 0.000 0.268 5 K C 1.249 177.827 176.600 -0.037 0.000 0.971 5 K CA 1.253 57.523 56.287 -0.029 0.000 0.902 5 K CB 0.315 32.798 32.500 -0.027 0.000 0.950 5 K HN 0.650 nan 8.250 nan 0.000 0.525 6 T N -2.151 112.375 114.554 -0.046 0.000 3.069 6 T HA 0.112 4.461 4.350 -0.000 0.000 0.252 6 T C 0.984 175.644 174.700 -0.066 0.000 1.053 6 T CA -0.164 61.899 62.100 -0.062 0.000 0.964 6 T CB 0.037 68.859 68.868 -0.077 0.000 1.005 6 T HN 0.631 nan 8.240 nan 0.000 0.532 7 G N 2.858 111.628 108.800 -0.051 0.000 2.241 7 G HA2 0.196 4.156 3.960 -0.000 0.000 0.235 7 G HA3 0.196 4.156 3.960 -0.000 0.000 0.235 7 G C 1.138 176.007 174.900 -0.052 0.000 1.127 7 G CA 0.265 45.337 45.100 -0.047 0.000 0.867 7 G HN 1.309 nan 8.290 nan 0.000 0.473 8 I N -1.232 119.307 120.570 -0.052 0.000 3.780 8 I HA -0.378 3.792 4.170 -0.000 0.000 0.159 8 I C 1.597 177.674 176.117 -0.065 0.000 0.404 8 I CA 2.117 63.387 61.300 -0.050 0.000 1.233 8 I CB -1.574 36.406 38.000 -0.034 0.000 1.073 8 I HN 0.358 nan 8.210 nan 0.000 0.236 9 V N 0.662 120.531 119.914 -0.075 0.000 2.358 9 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 9 V C 2.768 178.780 176.094 -0.135 0.000 1.047 9 V CA 2.502 64.751 62.300 -0.086 0.000 1.035 9 V CB -1.083 30.692 31.823 -0.079 0.000 0.658 9 V HN 0.565 nan 8.190 nan 0.000 0.452 10 R N 0.088 120.473 120.500 -0.190 0.000 2.075 10 R HA -0.074 4.266 4.340 -0.000 0.000 0.226 10 R C 2.627 178.708 176.300 -0.365 0.000 1.114 10 R CA 1.065 56.956 56.100 -0.347 0.000 0.972 10 R CB -0.238 29.829 30.300 -0.388 0.000 0.869 10 R HN 0.385 nan 8.270 nan 0.000 0.437 11 R N 0.688 121.064 120.500 -0.206 0.000 2.115 11 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 11 R C 2.280 178.552 176.300 -0.047 0.000 1.133 11 R CA 2.151 58.191 56.100 -0.100 0.000 0.935 11 R CB -0.197 30.072 30.300 -0.051 0.000 0.853 11 R HN 0.258 nan 8.270 nan 0.000 0.433 12 R N -0.114 120.356 120.500 -0.049 0.000 2.147 12 R HA -0.214 4.125 4.340 -0.000 0.000 0.225 12 R C 2.416 178.713 176.300 -0.005 0.000 1.120 12 R CA 1.809 57.899 56.100 -0.016 0.000 0.891 12 R CB -0.874 29.411 30.300 -0.024 0.000 0.822 12 R HN 0.306 nan 8.270 nan 0.000 0.433 13 R N 0.607 121.077 120.500 -0.051 0.000 2.311 13 R HA -0.336 4.004 4.340 -0.000 0.000 0.255 13 R C 1.999 178.323 176.300 0.039 0.000 1.101 13 R CA 2.512 58.582 56.100 -0.049 0.000 0.948 13 R CB -0.790 29.407 30.300 -0.173 0.000 0.943 13 R HN 0.567 nan 8.270 nan 0.000 0.448 14 H N -0.447 118.532 119.070 -0.152 0.000 2.261 14 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 14 H C 2.309 177.673 175.328 0.061 0.000 1.067 14 H CA 1.487 57.440 56.048 -0.159 0.000 1.297 14 H CB 0.023 29.600 29.762 -0.309 0.000 1.377 14 H HN 0.294 nan 8.280 nan 0.000 0.492 15 K N 1.048 121.550 120.400 0.171 0.000 2.144 15 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 15 K C 2.031 178.703 176.600 0.121 0.000 1.047 15 K CA 1.256 57.616 56.287 0.121 0.000 0.927 15 K CB -0.119 32.424 32.500 0.072 0.000 0.716 15 K HN 0.318 nan 8.250 nan 0.000 0.454 16 K N 0.646 121.121 120.400 0.124 0.000 1.977 16 K HA -0.174 4.146 4.320 -0.000 0.000 0.218 16 K C 2.210 178.902 176.600 0.155 0.000 1.051 16 K CA 1.934 58.293 56.287 0.119 0.000 0.953 16 K CB -0.424 32.148 32.500 0.120 0.000 0.727 16 K HN -0.044 nan 8.250 nan 0.000 0.445 17 V N 2.035 122.095 119.914 0.245 0.000 2.252 17 V HA -0.281 3.838 4.120 -0.000 0.000 0.249 17 V C 2.420 178.636 176.094 0.203 0.000 1.056 17 V CA 1.487 63.959 62.300 0.287 0.000 1.022 17 V CB -0.530 31.593 31.823 0.500 0.000 0.641 17 V HN 0.272 nan 8.190 nan 0.000 0.445 18 L N 0.454 121.802 121.223 0.208 0.000 1.963 18 L HA -0.270 4.070 4.340 -0.000 0.000 0.220 18 L C 2.520 179.428 176.870 0.063 0.000 1.076 18 L CA 2.722 57.641 54.840 0.131 0.000 0.772 18 L CB -1.504 40.627 42.059 0.121 0.000 0.892 18 L HN 0.494 nan 8.230 nan 0.000 0.435 19 K N -0.333 120.100 120.400 0.054 0.000 2.293 19 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 19 K C 2.050 178.630 176.600 -0.035 0.000 1.045 19 K CA 1.365 57.657 56.287 0.008 0.000 0.933 19 K CB -0.059 32.453 32.500 0.021 0.000 0.736 19 K HN 0.267 nan 8.250 nan 0.000 0.463 20 R N 0.132 120.625 120.500 -0.012 0.000 2.115 20 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 20 R C 0.594 176.736 176.300 -0.263 0.000 1.100 20 R CA 0.623 56.684 56.100 -0.065 0.000 0.980 20 R CB -0.198 30.117 30.300 0.024 0.000 0.875 20 R HN 0.179 nan 8.270 nan 0.000 0.445 21 A N 1.950 124.617 122.820 -0.254 0.000 2.401 21 A HA 0.179 4.499 4.320 -0.000 0.000 0.259 21 A C 0.510 177.803 177.584 -0.486 0.000 1.103 21 A CA -0.192 51.463 52.037 -0.637 0.000 0.789 21 A CB 0.422 19.441 19.000 0.032 0.000 1.035 21 A HN 0.335 nan 8.150 nan 0.000 0.491 22 K N 2.126 122.130 120.400 -0.660 0.000 2.788 22 K HA 0.283 4.603 4.320 -0.000 0.000 0.247 22 K C 1.289 177.804 176.600 -0.141 0.000 1.667 22 K CA 0.250 56.364 56.287 -0.287 0.000 0.923 22 K CB -0.069 32.277 32.500 -0.257 0.000 2.066 22 K HN 0.557 nan 8.250 nan 0.000 0.357 23 G N 1.809 110.554 108.800 -0.091 0.000 3.234 23 G HA2 0.119 4.078 3.960 -0.000 0.000 0.221 23 G HA3 0.119 4.078 3.960 -0.000 0.000 0.221 23 G C -0.539 174.527 174.900 0.277 0.000 1.229 23 G CA -0.312 44.830 45.100 0.070 0.000 0.909 23 G HN 0.078 nan 8.290 nan 0.000 0.510 24 F N 0.640 120.615 119.950 0.041 0.000 2.468 24 F HA 0.263 4.790 4.527 -0.000 0.000 0.356 24 F C 0.820 176.675 175.800 0.091 0.000 1.167 24 F CA -2.448 55.598 58.000 0.077 0.000 1.135 24 F CB -0.321 38.710 39.000 0.051 0.000 1.197 24 F HN 0.245 nan 8.300 nan 0.000 0.569 25 W N 4.016 125.407 121.300 0.153 0.000 2.470 25 W HA 0.263 4.923 4.660 -0.000 0.000 0.341 25 W C 1.250 177.802 176.519 0.056 0.000 1.199 25 W CA 1.970 59.359 57.345 0.073 0.000 1.339 25 W CB 0.442 29.921 29.460 0.032 0.000 1.178 25 W HN 0.939 nan 8.180 nan 0.000 0.578 26 G N 2.026 110.485 108.800 -0.568 0.000 2.566 26 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.308 26 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.308 26 G C 0.932 175.823 174.900 -0.015 0.000 1.317 26 G CA 1.027 45.956 45.100 -0.285 0.000 0.930 26 G HN 1.450 nan 8.290 nan 0.000 0.547 27 S N -0.578 115.161 115.700 0.064 0.000 2.493 27 S HA -0.096 4.374 4.470 -0.000 0.000 0.243 27 S C 1.856 176.505 174.600 0.082 0.000 0.991 27 S CA 1.605 59.839 58.200 0.057 0.000 0.957 27 S CB -0.142 63.095 63.200 0.061 0.000 0.756 27 S HN 0.699 nan 8.310 nan 0.000 0.521 28 R N 1.368 121.944 120.500 0.127 0.000 2.395 28 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 28 R C 0.698 177.142 176.300 0.241 0.000 1.088 28 R CA 0.911 57.083 56.100 0.120 0.000 1.090 28 R CB -0.321 30.025 30.300 0.077 0.000 0.876 28 R HN 0.739 nan 8.270 nan 0.000 0.477 29 S N -2.437 113.371 115.700 0.181 0.000 2.927 29 S HA 0.203 4.673 4.470 -0.000 0.000 0.246 29 S C 0.561 175.205 174.600 0.073 0.000 0.907 29 S CA -0.753 57.551 58.200 0.173 0.000 1.326 29 S CB 0.481 63.782 63.200 0.168 0.000 1.216 29 S HN 0.021 nan 8.310 nan 0.000 0.652 30 K N 0.899 121.333 120.400 0.056 0.000 2.538 30 K HA 0.324 4.644 4.320 -0.000 0.000 0.215 30 K C -0.253 176.370 176.600 0.038 0.000 1.345 30 K CA 0.201 56.508 56.287 0.032 0.000 0.985 30 K CB 0.680 33.184 32.500 0.007 0.000 1.116 30 K HN 0.439 nan 8.250 nan 0.000 0.582 31 Q N 0.786 120.607 119.800 0.036 0.000 2.381 31 Q HA 0.204 4.544 4.340 -0.000 0.000 0.263 31 Q C -0.133 175.861 176.000 -0.009 0.000 1.030 31 Q CA -0.428 55.393 55.803 0.029 0.000 0.772 31 Q CB 1.343 30.097 28.738 0.026 0.000 1.232 31 Q HN 0.018 nan 8.270 nan 0.000 0.476 32 Y N 4.513 124.768 120.300 -0.075 0.000 1.980 32 Y HA -0.472 4.078 4.550 -0.000 0.000 0.249 32 Y C 1.867 177.736 175.900 -0.051 0.000 1.215 32 Y CA 2.396 60.397 58.100 -0.165 0.000 1.075 32 Y CB 0.114 38.242 38.460 -0.553 0.000 0.894 32 Y HN 0.576 nan 8.280 nan 0.000 0.503 33 R N -0.177 120.129 120.500 -0.324 0.000 2.115 33 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 33 R C 2.041 178.239 176.300 -0.171 0.000 1.133 33 R CA 1.974 57.929 56.100 -0.243 0.000 0.935 33 R CB -1.311 28.988 30.300 -0.002 0.000 0.853 33 R HN 0.437 nan 8.270 nan 0.000 0.433 34 N N 0.206 118.851 118.700 -0.091 0.000 2.039 34 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 34 N C 1.748 177.218 175.510 -0.067 0.000 1.044 34 N CA 1.827 54.846 53.050 -0.052 0.000 0.847 34 N CB -0.370 38.110 38.487 -0.012 0.000 1.030 34 N HN 0.272 nan 8.380 nan 0.000 0.422 35 A N 0.494 123.287 122.820 -0.045 0.000 1.870 35 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 35 A C 2.219 179.784 177.584 -0.033 0.000 1.224 35 A CA 2.034 54.087 52.037 0.026 0.000 0.650 35 A CB -1.626 17.419 19.000 0.076 0.000 0.836 35 A HN 0.511 nan 8.150 nan 0.000 0.454 36 F N 0.509 120.288 119.950 -0.286 0.000 2.063 36 F HA -0.338 4.189 4.527 -0.000 0.000 0.298 36 F C 2.569 178.285 175.800 -0.140 0.000 1.105 36 F CA 2.769 60.615 58.000 -0.256 0.000 1.215 36 F CB -0.509 38.144 39.000 -0.577 0.000 0.972 36 F HN 0.468 nan 8.300 nan 0.000 0.483 37 Q N -0.420 119.275 119.800 -0.176 0.000 2.061 37 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 37 Q C 2.033 177.885 176.000 -0.247 0.000 0.984 37 Q CA 2.520 58.208 55.803 -0.192 0.000 0.846 37 Q CB -0.398 28.317 28.738 -0.039 0.000 0.902 37 Q HN 0.468 nan 8.270 nan 0.000 0.421 38 T N 1.341 115.779 114.554 -0.194 0.000 2.849 38 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 38 T C 1.392 175.954 174.700 -0.229 0.000 1.066 38 T CA 0.890 62.861 62.100 -0.215 0.000 1.130 38 T CB -0.088 68.615 68.868 -0.274 0.000 0.864 38 T HN 0.294 nan 8.240 nan 0.000 0.481 39 L N 0.603 121.681 121.223 -0.242 0.000 2.675 39 L HA 0.174 4.514 4.340 -0.000 0.000 0.239 39 L C 1.710 178.404 176.870 -0.294 0.000 1.151 39 L CA 0.251 54.964 54.840 -0.212 0.000 0.905 39 L CB -0.345 41.603 42.059 -0.185 0.000 1.057 39 L HN 0.314 nan 8.230 nan 0.000 0.435 40 L N -1.004 120.030 121.223 -0.316 0.000 2.286 40 L HA 0.033 4.373 4.340 -0.000 0.000 0.203 40 L C 1.995 178.728 176.870 -0.229 0.000 1.068 40 L CA 0.336 55.014 54.840 -0.268 0.000 0.811 40 L CB -0.175 41.735 42.059 -0.249 0.000 0.989 40 L HN 0.353 nan 8.230 nan 0.000 0.467 41 N N 0.943 119.496 118.700 -0.245 0.000 2.270 41 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 41 N C 1.829 177.126 175.510 -0.355 0.000 1.016 41 N CA 1.251 54.093 53.050 -0.346 0.000 0.870 41 N CB -0.052 38.279 38.487 -0.260 0.000 0.979 41 N HN 0.223 nan 8.380 nan 0.000 0.431 42 A N 1.345 124.078 122.820 -0.146 0.000 2.024 42 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 42 A C 2.405 179.988 177.584 -0.003 0.000 1.164 42 A CA 1.709 53.756 52.037 0.016 0.000 0.643 42 A CB -0.504 18.525 19.000 0.050 0.000 0.806 42 A HN 0.348 nan 8.150 nan 0.000 0.451 43 A N -1.032 121.732 122.820 -0.093 0.000 1.840 43 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 43 A C 2.258 179.793 177.584 -0.081 0.000 1.198 43 A CA 2.138 54.142 52.037 -0.055 0.000 0.608 43 A CB -1.452 17.499 19.000 -0.080 0.000 0.839 43 A HN 0.392 nan 8.150 nan 0.000 0.443 44 T N -0.455 113.955 114.554 -0.239 0.000 2.653 44 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 44 T C 1.723 176.322 174.700 -0.168 0.000 1.037 44 T CA 2.372 64.293 62.100 -0.298 0.000 1.159 44 T CB -0.572 67.983 68.868 -0.521 0.000 0.859 44 T HN 0.522 nan 8.240 nan 0.000 0.449 45 Y N 1.227 121.536 120.300 0.014 0.000 2.109 45 Y HA 0.023 4.573 4.550 -0.000 0.000 0.281 45 Y C 2.487 178.432 175.900 0.075 0.000 1.113 45 Y CA 0.243 58.364 58.100 0.034 0.000 1.098 45 Y CB -1.166 37.305 38.460 0.019 0.000 0.996 45 Y HN 0.280 nan 8.280 nan 0.000 0.485 46 E N -0.496 119.852 120.200 0.247 0.000 2.160 46 E HA -0.405 3.945 4.350 -0.000 0.000 0.237 46 E C 2.039 178.758 176.600 0.198 0.000 1.069 46 E CA 2.435 58.946 56.400 0.184 0.000 0.950 46 E CB -0.967 28.820 29.700 0.145 0.000 0.832 46 E HN 0.596 nan 8.360 nan 0.000 0.496 47 Y N 1.234 121.561 120.300 0.045 0.000 2.049 47 Y HA -0.236 4.314 4.550 -0.000 0.000 0.277 47 Y C 2.394 178.317 175.900 0.038 0.000 1.143 47 Y CA 1.760 59.879 58.100 0.032 0.000 1.115 47 Y CB 0.011 38.477 38.460 0.011 0.000 0.975 47 Y HN -0.050 nan 8.280 nan 0.000 0.487 48 R N 0.480 121.264 120.500 0.473 0.000 2.341 48 R HA -0.137 4.203 4.340 -0.000 0.000 0.213 48 R C 1.141 177.561 176.300 0.200 0.000 1.082 48 R CA 1.054 57.346 56.100 0.320 0.000 1.017 48 R CB -0.227 30.171 30.300 0.164 0.000 0.860 48 R HN 0.541 nan 8.270 nan 0.000 0.473 49 D N 0.453 120.960 120.400 0.179 0.000 2.301 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 49 D C 1.795 178.145 176.300 0.084 0.000 0.979 49 D CA 0.490 54.563 54.000 0.121 0.000 0.874 49 D CB 0.299 41.172 40.800 0.121 0.000 0.968 49 D HN 0.236 nan 8.370 nan 0.000 0.510 50 R N 0.928 121.463 120.500 0.058 0.000 2.061 50 R HA 0.034 4.373 4.340 -0.000 0.000 0.230 50 R C 2.016 178.328 176.300 0.020 0.000 1.140 50 R CA 0.577 56.690 56.100 0.021 0.000 0.940 50 R CB -0.220 30.056 30.300 -0.040 0.000 0.839 50 R HN 0.020 nan 8.270 nan 0.000 0.429 51 R N 0.943 121.447 120.500 0.007 0.000 2.388 51 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 51 R C 0.931 177.259 176.300 0.046 0.000 1.156 51 R CA 1.174 57.288 56.100 0.024 0.000 1.036 51 R CB -0.623 29.723 30.300 0.076 0.000 0.847 51 R HN 0.350 nan 8.270 nan 0.000 0.483 52 N N 0.794 119.528 118.700 0.057 0.000 2.606 52 N HA -0.026 4.714 4.740 -0.000 0.000 0.208 52 N C 1.176 176.720 175.510 0.057 0.000 1.046 52 N CA 0.458 53.542 53.050 0.056 0.000 0.891 52 N CB 0.226 38.753 38.487 0.067 0.000 1.344 52 N HN 0.216 nan 8.380 nan 0.000 0.437 53 K N 0.810 121.257 120.400 0.077 0.000 2.286 53 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 53 K C 1.536 178.243 176.600 0.177 0.000 1.045 53 K CA 0.976 57.341 56.287 0.130 0.000 0.935 53 K CB 0.024 32.634 32.500 0.183 0.000 0.737 53 K HN 0.105 nan 8.250 nan 0.000 0.460 54 K N 1.337 121.793 120.400 0.092 0.000 1.973 54 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 54 K C 2.304 178.932 176.600 0.046 0.000 1.047 54 K CA 1.616 57.930 56.287 0.045 0.000 0.937 54 K CB -0.136 32.365 32.500 0.001 0.000 0.721 54 K HN 0.148 nan 8.250 nan 0.000 0.440 55 R N 1.001 121.518 120.500 0.029 0.000 2.154 55 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 55 R C 2.048 178.362 176.300 0.024 0.000 1.121 55 R CA 2.258 58.367 56.100 0.016 0.000 0.915 55 R CB -0.716 29.591 30.300 0.013 0.000 0.856 55 R HN 0.263 nan 8.270 nan 0.000 0.431 56 D N -0.324 120.084 120.400 0.014 0.000 2.154 56 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 56 D C 1.748 178.025 176.300 -0.038 0.000 1.003 56 D CA 1.501 55.476 54.000 -0.041 0.000 0.849 56 D CB -0.371 40.363 40.800 -0.110 0.000 0.942 56 D HN 0.140 nan 8.370 nan 0.000 0.446 57 F N 0.808 120.776 119.950 0.030 0.000 2.075 57 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 57 F C 2.536 178.410 175.800 0.124 0.000 1.113 57 F CA 1.198 59.259 58.000 0.102 0.000 1.218 57 F CB -0.060 38.979 39.000 0.065 0.000 0.984 57 F HN -0.145 nan 8.300 nan 0.000 0.472 58 R N -0.059 120.512 120.500 0.119 0.000 2.153 58 R HA -0.270 4.070 4.340 -0.000 0.000 0.252 58 R C 2.220 178.615 176.300 0.158 0.000 1.158 58 R CA 1.756 57.868 56.100 0.020 0.000 0.975 58 R CB -0.775 29.491 30.300 -0.056 0.000 0.871 58 R HN 0.332 nan 8.270 nan 0.000 0.450 59 R N 0.749 121.310 120.500 0.101 0.000 2.080 59 R HA -0.163 4.176 4.340 -0.000 0.000 0.236 59 R C 2.356 178.715 176.300 0.099 0.000 1.137 59 R CA 1.438 57.569 56.100 0.053 0.000 0.943 59 R CB -0.375 29.928 30.300 0.005 0.000 0.846 59 R HN 0.127 nan 8.270 nan 0.000 0.431 60 L N 0.325 121.643 121.223 0.158 0.000 1.956 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 60 L C 1.806 178.799 176.870 0.206 0.000 1.073 60 L CA 1.996 56.928 54.840 0.154 0.000 0.762 60 L CB -1.548 40.634 42.059 0.205 0.000 0.889 60 L HN 0.313 nan 8.230 nan 0.000 0.433 61 W N 0.425 121.775 121.300 0.083 0.000 2.290 61 W HA -0.297 4.363 4.660 -0.000 0.000 0.328 61 W C 2.762 179.320 176.519 0.064 0.000 1.272 61 W CA 2.039 59.438 57.345 0.089 0.000 1.262 61 W CB -1.055 28.474 29.460 0.116 0.000 1.151 61 W HN 0.149 nan 8.180 nan 0.000 0.473 62 I N -0.391 120.334 120.570 0.258 0.000 2.099 62 I HA -0.401 3.769 4.170 -0.000 0.000 0.239 62 I C 2.452 178.582 176.117 0.021 0.000 1.066 62 I CA 1.871 63.202 61.300 0.052 0.000 1.324 62 I CB -1.123 36.741 38.000 -0.226 0.000 1.037 62 I HN 0.151 nan 8.210 nan 0.000 0.401 63 Q N 0.439 120.236 119.800 -0.006 0.000 2.096 63 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 63 Q C 2.373 178.359 176.000 -0.024 0.000 0.993 63 Q CA 1.806 57.597 55.803 -0.020 0.000 0.862 63 Q CB -0.300 28.424 28.738 -0.024 0.000 0.915 63 Q HN 0.495 nan 8.270 nan 0.000 0.416 64 R N 0.399 120.877 120.500 -0.035 0.000 2.070 64 R HA -0.100 4.239 4.340 -0.000 0.000 0.233 64 R C 2.379 178.598 176.300 -0.135 0.000 1.137 64 R CA 1.445 57.483 56.100 -0.105 0.000 0.945 64 R CB -0.559 29.659 30.300 -0.137 0.000 0.845 64 R HN 0.269 nan 8.270 nan 0.000 0.430 65 I N 2.327 122.871 120.570 -0.043 0.000 2.358 65 I HA -0.347 3.823 4.170 -0.000 0.000 0.257 65 I C 1.420 177.484 176.117 -0.088 0.000 1.123 65 I CA 1.489 62.775 61.300 -0.024 0.000 1.393 65 I CB -0.419 37.733 38.000 0.255 0.000 1.073 65 I HN 0.405 nan 8.210 nan 0.000 0.437 66 N N 0.520 119.226 118.700 0.010 0.000 2.197 66 N HA 0.119 4.859 4.740 -0.000 0.000 0.201 66 N C 1.244 176.732 175.510 -0.038 0.000 1.148 66 N CA 0.664 53.723 53.050 0.015 0.000 0.883 66 N CB 0.055 38.645 38.487 0.171 0.000 1.012 66 N HN 0.186 nan 8.380 nan 0.000 0.507 67 A N 0.062 122.826 122.820 -0.092 0.000 2.235 67 A HA 0.425 4.745 4.320 -0.000 0.000 0.208 67 A C 1.762 179.237 177.584 -0.182 0.000 1.172 67 A CA 0.868 52.839 52.037 -0.110 0.000 0.786 67 A CB -0.552 18.381 19.000 -0.112 0.000 0.804 67 A HN 0.426 nan 8.150 nan 0.000 0.479 68 G N -1.442 107.212 108.800 -0.243 0.000 2.834 68 G HA2 0.307 4.266 3.960 -0.000 0.000 0.198 68 G HA3 0.307 4.266 3.960 -0.000 0.000 0.198 68 G C 1.578 176.489 174.900 0.019 0.000 1.070 68 G CA 0.855 45.747 45.100 -0.346 0.000 0.771 68 G HN 0.529 nan 8.290 nan 0.000 0.601 69 A N 1.635 124.517 122.820 0.103 0.000 1.859 69 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 69 A C 2.313 179.981 177.584 0.140 0.000 1.198 69 A CA 1.827 53.971 52.037 0.179 0.000 0.629 69 A CB -0.517 18.482 19.000 -0.001 0.000 0.830 69 A HN 0.293 nan 8.150 nan 0.000 0.446 70 R N -1.137 119.391 120.500 0.047 0.000 2.193 70 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 70 R C 1.783 178.066 176.300 -0.028 0.000 1.110 70 R CA 1.107 57.222 56.100 0.026 0.000 0.988 70 R CB -0.502 29.803 30.300 0.008 0.000 0.871 70 R HN 0.521 nan 8.270 nan 0.000 0.458 71 L N 0.600 121.748 121.223 -0.124 0.000 2.700 71 L HA -0.113 4.227 4.340 -0.000 0.000 0.240 71 L C 1.119 177.744 176.870 -0.408 0.000 1.162 71 L CA 1.069 55.747 54.840 -0.271 0.000 0.874 71 L CB -0.085 41.747 42.059 -0.378 0.000 1.001 71 L HN 0.216 nan 8.230 nan 0.000 0.447 72 H N -2.202 116.913 119.070 0.076 0.000 2.089 72 H HA 0.432 4.988 4.556 -0.000 0.000 0.206 72 H C 1.365 176.728 175.328 0.058 0.000 0.872 72 H CA 0.759 56.852 56.048 0.075 0.000 0.979 72 H CB 0.914 30.738 29.762 0.104 0.000 1.266 72 H HN 0.108 nan 8.280 nan 0.000 0.389 73 G N -0.027 108.884 108.800 0.185 0.000 4.541 73 G HA2 0.060 4.020 3.960 -0.000 0.000 0.221 73 G HA3 0.060 4.020 3.960 -0.000 0.000 0.221 73 G C 0.227 175.195 174.900 0.114 0.000 0.774 73 G CA -0.174 44.996 45.100 0.118 0.000 1.044 73 G HN 0.034 nan 8.290 nan 0.000 0.768 74 M N 0.360 120.046 119.600 0.144 0.000 2.323 74 M HA 0.539 5.019 4.480 -0.000 0.000 0.217 74 M C -0.238 176.135 176.300 0.120 0.000 0.710 74 M CA -0.631 54.754 55.300 0.142 0.000 1.815 74 M CB 1.021 33.744 32.600 0.205 0.000 1.133 74 M HN 0.266 nan 8.290 nan 0.000 0.892 75 N N -0.808 117.976 118.700 0.140 0.000 5.094 75 N HA -0.029 4.711 4.740 -0.000 0.000 0.159 75 N C -0.436 175.185 175.510 0.184 0.000 1.016 75 N CA -0.432 52.701 53.050 0.138 0.000 1.158 75 N CB 0.591 39.151 38.487 0.120 0.000 1.540 75 N HN 0.710 nan 8.380 nan 0.000 0.969 76 Y N 2.854 123.210 120.300 0.094 0.000 1.971 76 Y HA -0.482 4.068 4.550 -0.000 0.000 0.181 76 Y C 2.493 178.524 175.900 0.218 0.000 1.167 76 Y CA 3.632 61.820 58.100 0.146 0.000 0.869 76 Y CB -1.206 37.313 38.460 0.099 0.000 0.693 76 Y HN 0.815 nan 8.280 nan 0.000 0.587 77 S N -1.085 114.817 115.700 0.337 0.000 2.429 77 S HA -0.392 4.078 4.470 -0.000 0.000 0.263 77 S C 1.887 176.533 174.600 0.078 0.000 1.084 77 S CA 3.180 61.516 58.200 0.226 0.000 1.284 77 S CB -1.269 62.049 63.200 0.198 0.000 1.192 77 S HN 0.778 nan 8.310 nan 0.000 0.436 78 T N 1.943 116.555 114.554 0.096 0.000 2.486 78 T HA -0.191 4.158 4.350 -0.000 0.000 0.257 78 T C 1.288 176.019 174.700 0.052 0.000 1.175 78 T CA 1.902 64.043 62.100 0.069 0.000 1.207 78 T CB -1.120 67.801 68.868 0.088 0.000 0.864 78 T HN 0.527 nan 8.240 nan 0.000 0.405 79 F N 2.006 121.909 119.950 -0.078 0.000 2.060 79 F HA -0.308 4.219 4.527 -0.000 0.000 0.293 79 F C 2.002 177.699 175.800 -0.172 0.000 1.096 79 F CA 1.746 59.678 58.000 -0.114 0.000 1.241 79 F CB -0.515 38.433 39.000 -0.087 0.000 0.959 79 F HN 0.114 nan 8.300 nan 0.000 0.499 80 I N 0.671 121.202 120.570 -0.065 0.000 2.264 80 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 80 I C 2.228 178.210 176.117 -0.224 0.000 1.111 80 I CA 1.944 63.092 61.300 -0.253 0.000 1.382 80 I CB -1.985 35.780 38.000 -0.393 0.000 1.060 80 I HN 0.391 nan 8.210 nan 0.000 0.418 81 N N 1.552 120.168 118.700 -0.140 0.000 2.043 81 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 81 N C 2.007 177.434 175.510 -0.138 0.000 1.037 81 N CA 2.155 55.148 53.050 -0.095 0.000 0.851 81 N CB -0.611 37.848 38.487 -0.047 0.000 1.027 81 N HN 0.304 nan 8.380 nan 0.000 0.422 82 G N 0.818 109.506 108.800 -0.187 0.000 2.545 82 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 82 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 82 G C 1.494 176.251 174.900 -0.239 0.000 1.218 82 G CA 1.314 46.290 45.100 -0.206 0.000 0.787 82 G HN 0.364 nan 8.290 nan 0.000 0.571 83 L N 0.924 121.924 121.223 -0.371 0.000 2.197 83 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 83 L C 2.655 179.418 176.870 -0.178 0.000 1.095 83 L CA 2.003 56.658 54.840 -0.308 0.000 0.764 83 L CB -0.405 41.414 42.059 -0.401 0.000 0.897 83 L HN 0.307 nan 8.230 nan 0.000 0.436 84 K N 0.124 120.430 120.400 -0.157 0.000 1.991 84 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 84 K C 2.229 178.781 176.600 -0.079 0.000 1.045 84 K CA 1.031 57.264 56.287 -0.090 0.000 0.937 84 K CB -0.025 32.434 32.500 -0.068 0.000 0.720 84 K HN -0.018 nan 8.250 nan 0.000 0.438 85 R N 0.332 120.779 120.500 -0.088 0.000 2.371 85 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 85 R C -0.135 176.122 176.300 -0.071 0.000 1.132 85 R CA 1.006 57.063 56.100 -0.071 0.000 1.027 85 R CB -0.349 29.907 30.300 -0.074 0.000 0.848 85 R HN 0.301 nan 8.270 nan 0.000 0.479 86 A N -0.388 122.381 122.820 -0.086 0.000 2.709 86 A HA 0.264 4.584 4.320 -0.000 0.000 0.332 86 A C 0.383 177.928 177.584 -0.064 0.000 1.241 86 A CA -0.613 51.379 52.037 -0.076 0.000 0.782 86 A CB 0.223 19.167 19.000 -0.094 0.000 1.109 86 A HN 0.199 nan 8.150 nan 0.000 0.472 87 N N 1.774 120.446 118.700 -0.047 0.000 2.242 87 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 87 N C 1.477 176.966 175.510 -0.035 0.000 1.005 87 N CA 2.333 55.361 53.050 -0.036 0.000 0.877 87 N CB -0.567 37.904 38.487 -0.026 0.000 0.983 87 N HN 0.808 nan 8.380 nan 0.000 0.439 88 I N -0.102 120.444 120.570 -0.040 0.000 2.064 88 I HA -0.289 3.881 4.170 -0.000 0.000 0.234 88 I C 0.490 176.584 176.117 -0.039 0.000 1.019 88 I CA 1.265 62.543 61.300 -0.037 0.000 1.301 88 I CB -0.727 37.246 38.000 -0.045 0.000 1.017 88 I HN 0.181 nan 8.210 nan 0.000 0.392 89 D N 1.395 121.761 120.400 -0.057 0.000 2.414 89 D HA 0.291 4.931 4.640 -0.000 0.000 0.242 89 D C 0.170 176.443 176.300 -0.045 0.000 1.129 89 D CA 0.497 54.462 54.000 -0.059 0.000 0.885 89 D CB 2.153 42.890 40.800 -0.105 0.000 1.198 89 D HN 0.210 nan 8.370 nan 0.000 0.437 90 L N 2.547 123.760 121.223 -0.017 0.000 3.443 90 L HA 0.011 4.351 4.340 -0.000 0.000 0.358 90 L C 0.669 177.562 176.870 0.038 0.000 1.338 90 L CA -0.132 54.710 54.840 0.004 0.000 0.905 90 L CB 0.135 42.195 42.059 0.003 0.000 1.317 90 L HN 0.153 nan 8.230 nan 0.000 0.602 91 N N 0.073 118.807 118.700 0.057 0.000 2.047 91 N HA -0.021 4.719 4.740 -0.000 0.000 0.193 91 N C 1.037 176.635 175.510 0.146 0.000 1.055 91 N CA 0.881 53.993 53.050 0.104 0.000 0.847 91 N CB -0.001 38.561 38.487 0.125 0.000 1.038 91 N HN 0.069 nan 8.380 nan 0.000 0.427 92 R N -0.629 119.981 120.500 0.182 0.000 1.206 92 R HA -0.210 4.130 4.340 -0.000 0.000 0.020 92 R C -0.420 176.082 176.300 0.337 0.000 0.960 92 R CA 2.244 58.482 56.100 0.230 0.000 1.963 92 R CB -1.987 28.400 30.300 0.146 0.000 0.163 92 R HN 0.471 nan 8.270 nan 0.000 0.724 93 K N 2.001 122.572 120.400 0.284 0.000 2.276 93 K HA 0.575 4.895 4.320 -0.000 0.000 0.285 93 K C 1.011 177.939 176.600 0.547 0.000 1.062 93 K CA 0.189 56.745 56.287 0.448 0.000 0.918 93 K CB 1.554 34.129 32.500 0.125 0.000 1.055 93 K HN 0.183 nan 8.250 nan 0.000 0.477 94 V N 0.310 120.669 119.914 0.742 0.000 0.404 94 V HA -0.332 3.788 4.120 -0.000 0.000 0.092 94 V C 1.392 177.537 176.094 0.085 0.000 2.683 94 V CA 1.023 63.440 62.300 0.195 0.000 3.784 94 V CB -1.760 30.169 31.823 0.177 0.000 1.044 94 V HN 0.627 nan 8.190 nan 0.000 1.099 95 L N 1.492 122.849 121.223 0.222 0.000 2.058 95 L HA -0.307 4.033 4.340 -0.000 0.000 0.226 95 L C 2.509 179.493 176.870 0.190 0.000 1.089 95 L CA 3.772 58.768 54.840 0.260 0.000 0.799 95 L CB -0.803 41.477 42.059 0.368 0.000 0.900 95 L HN 0.678 nan 8.230 nan 0.000 0.442 96 A N -1.068 121.799 122.820 0.077 0.000 1.869 96 A HA -0.359 3.960 4.320 -0.000 0.000 0.218 96 A C 2.214 179.680 177.584 -0.197 0.000 1.203 96 A CA 2.294 54.273 52.037 -0.097 0.000 0.638 96 A CB -1.219 17.616 19.000 -0.275 0.000 0.831 96 A HN 0.697 nan 8.150 nan 0.000 0.450 97 D N -0.011 120.219 120.400 -0.285 0.000 2.149 97 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 97 D C 1.880 178.122 176.300 -0.096 0.000 0.990 97 D CA 1.661 55.529 54.000 -0.219 0.000 0.839 97 D CB -0.209 40.450 40.800 -0.235 0.000 0.948 97 D HN 0.547 nan 8.370 nan 0.000 0.460 98 I N 0.902 121.470 120.570 -0.004 0.000 2.361 98 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 98 I C 2.634 178.813 176.117 0.103 0.000 1.133 98 I CA 0.948 62.307 61.300 0.098 0.000 1.413 98 I CB -0.304 37.818 38.000 0.203 0.000 1.073 98 I HN 0.007 nan 8.210 nan 0.000 0.424 99 A N 0.655 123.449 122.820 -0.045 0.000 1.970 99 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 99 A C 2.522 179.875 177.584 -0.385 0.000 1.170 99 A CA 1.352 53.052 52.037 -0.561 0.000 0.645 99 A CB -0.461 17.986 19.000 -0.923 0.000 0.816 99 A HN 0.394 nan 8.150 nan 0.000 0.447 100 A N 0.145 122.823 122.820 -0.236 0.000 1.832 100 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 100 A C 2.292 179.806 177.584 -0.117 0.000 1.204 100 A CA 1.476 53.404 52.037 -0.180 0.000 0.606 100 A CB -0.405 18.498 19.000 -0.163 0.000 0.849 100 A HN 0.490 nan 8.150 nan 0.000 0.445 101 R N -0.692 119.761 120.500 -0.079 0.000 2.057 101 R HA 0.071 4.411 4.340 -0.000 0.000 0.224 101 R C 0.001 176.295 176.300 -0.009 0.000 1.136 101 R CA 0.864 56.939 56.100 -0.041 0.000 0.968 101 R CB -0.126 30.155 30.300 -0.032 0.000 0.863 101 R HN 0.317 nan 8.270 nan 0.000 0.433 102 E N 0.886 121.098 120.200 0.019 0.000 1.998 102 E HA 0.114 4.463 4.350 -0.000 0.000 0.257 102 E C -2.033 174.631 176.600 0.107 0.000 1.038 102 E CA -1.887 54.546 56.400 0.056 0.000 0.869 102 E CB 1.318 31.057 29.700 0.064 0.000 1.135 102 E HN 0.040 nan 8.360 nan 0.000 0.430 103 P HA -0.168 nan 4.420 nan 0.000 0.216 103 P C 0.705 178.115 177.300 0.183 0.000 1.153 103 P CA 1.002 64.198 63.100 0.160 0.000 0.848 103 P CB 0.404 32.164 31.700 0.101 0.000 0.787 104 E N -0.156 120.110 120.200 0.110 0.000 2.086 104 E HA -0.263 4.087 4.350 -0.000 0.000 0.205 104 E C 2.088 178.737 176.600 0.082 0.000 1.027 104 E CA 1.801 58.248 56.400 0.079 0.000 0.830 104 E CB -0.776 28.956 29.700 0.052 0.000 0.751 104 E HN 0.174 nan 8.360 nan 0.000 0.456 105 A N 0.347 123.226 122.820 0.099 0.000 1.898 105 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 105 A C 1.991 179.649 177.584 0.123 0.000 1.181 105 A CA 0.948 53.040 52.037 0.092 0.000 0.620 105 A CB -0.658 18.399 19.000 0.095 0.000 0.819 105 A HN 0.286 nan 8.150 nan 0.000 0.442 106 F N 0.911 120.899 119.950 0.062 0.000 2.095 106 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 106 F C 2.173 178.017 175.800 0.073 0.000 1.104 106 F CA 2.193 60.253 58.000 0.101 0.000 1.232 106 F CB -0.246 38.824 39.000 0.117 0.000 0.987 106 F HN 0.211 nan 8.300 nan 0.000 0.475 107 K N 0.877 121.335 120.400 0.098 0.000 1.990 107 K HA -0.282 4.038 4.320 -0.000 0.000 0.225 107 K C 2.123 178.599 176.600 -0.207 0.000 1.053 107 K CA 2.210 58.389 56.287 -0.179 0.000 0.982 107 K CB -1.294 31.144 32.500 -0.103 0.000 0.734 107 K HN 0.271 nan 8.250 nan 0.000 0.448 108 A N 0.555 123.306 122.820 -0.115 0.000 1.879 108 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 108 A C 2.322 179.818 177.584 -0.148 0.000 1.368 108 A CA 2.876 54.849 52.037 -0.107 0.000 0.707 108 A CB -1.444 17.517 19.000 -0.064 0.000 0.846 108 A HN 0.447 nan 8.150 nan 0.000 0.468 109 L N -0.965 120.161 121.223 -0.162 0.000 2.054 109 L HA -0.323 4.017 4.340 -0.000 0.000 0.220 109 L C 2.482 179.214 176.870 -0.229 0.000 1.081 109 L CA 1.923 56.640 54.840 -0.205 0.000 0.780 109 L CB -1.062 40.873 42.059 -0.206 0.000 0.893 109 L HN 0.366 nan 8.230 nan 0.000 0.438 110 V N -0.025 119.744 119.914 -0.241 0.000 2.232 110 V HA -0.392 3.728 4.120 -0.000 0.000 0.241 110 V C 2.102 178.127 176.094 -0.116 0.000 1.036 110 V CA 2.362 64.596 62.300 -0.110 0.000 0.993 110 V CB -0.604 31.113 31.823 -0.175 0.000 0.639 110 V HN 0.436 nan 8.190 nan 0.000 0.459 111 D N -0.557 119.759 120.400 -0.139 0.000 2.220 111 D HA -0.227 4.412 4.640 -0.000 0.000 0.198 111 D C 2.013 178.254 176.300 -0.099 0.000 1.001 111 D CA 1.488 55.426 54.000 -0.104 0.000 0.875 111 D CB -0.221 40.516 40.800 -0.104 0.000 0.921 111 D HN 0.474 nan 8.370 nan 0.000 0.454 112 A N -0.269 122.477 122.820 -0.124 0.000 1.851 112 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 112 A C 2.247 179.751 177.584 -0.134 0.000 1.195 112 A CA 2.219 54.181 52.037 -0.125 0.000 0.622 112 A CB -1.187 17.724 19.000 -0.148 0.000 0.831 112 A HN 0.263 nan 8.150 nan 0.000 0.444 113 S N -0.832 114.759 115.700 -0.183 0.000 2.382 113 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 113 S C 2.203 176.736 174.600 -0.112 0.000 1.027 113 S CA 1.575 59.663 58.200 -0.187 0.000 0.991 113 S CB -0.443 62.577 63.200 -0.300 0.000 0.823 113 S HN 0.586 nan 8.310 nan 0.000 0.469 114 R N 1.076 121.528 120.500 -0.079 0.000 2.105 114 R HA 0.010 4.350 4.340 -0.000 0.000 0.239 114 R C 0.349 176.622 176.300 -0.045 0.000 1.135 114 R CA 1.468 57.541 56.100 -0.045 0.000 0.967 114 R CB -0.293 29.991 30.300 -0.027 0.000 0.861 114 R HN 0.385 nan 8.270 nan 0.000 0.442 115 N N -0.090 118.577 118.700 -0.055 0.000 2.994 115 N HA 0.123 4.863 4.740 -0.000 0.000 0.306 115 N C -0.645 174.833 175.510 -0.054 0.000 1.348 115 N CA 0.490 53.512 53.050 -0.047 0.000 1.109 115 N CB 1.626 40.087 38.487 -0.044 0.000 1.415 115 N HN 0.294 nan 8.380 nan 0.000 0.529 116 A N -0.517 122.268 122.820 -0.058 0.000 2.584 116 A HA 0.109 4.429 4.320 -0.000 0.000 0.220 116 A C 1.337 178.888 177.584 -0.055 0.000 1.182 116 A CA -0.292 51.708 52.037 -0.062 0.000 1.043 116 A CB 0.518 19.466 19.000 -0.086 0.000 1.164 116 A HN 0.267 nan 8.150 nan 0.000 0.506 117 R N -0.253 120.219 120.500 -0.046 0.000 2.081 117 R HA 0.383 4.723 4.340 -0.000 0.000 0.158 117 R C 0.231 176.518 176.300 -0.023 0.000 1.886 117 R CA 0.298 56.377 56.100 -0.035 0.000 1.479 117 R CB 0.115 30.395 30.300 -0.033 0.000 1.254 117 R HN 0.450 nan 8.270 nan 0.000 0.475 118 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 118 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481