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 2e2i_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.670 174.700 -0.050 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.915 68.868 0.078 0.000 0.612 3 T N 4.236 118.686 114.554 -0.173 0.000 1.466 3 T HA -0.125 4.225 4.350 0.000 0.000 0.655 3 T C -0.261 174.251 174.700 -0.314 0.000 0.958 3 T CA 0.886 62.782 62.100 -0.340 0.000 3.476 3 T CB -1.463 67.269 68.868 -0.226 0.000 1.980 3 T HN 0.511 nan 8.240 nan 0.000 0.368 4 F N 0.057 119.873 119.950 -0.223 0.000 2.410 4 F HA 0.897 5.424 4.527 0.000 0.000 0.324 4 F C 0.441 175.930 175.800 -0.520 0.000 1.093 4 F CA -2.060 55.707 58.000 -0.389 0.000 1.028 4 F CB 0.828 39.576 39.000 -0.421 0.000 1.309 4 F HN 0.331 nan 8.300 nan 0.000 0.499 5 R N 0.158 120.433 120.500 -0.374 0.000 2.778 5 R HA 0.655 4.995 4.340 0.000 0.000 0.277 5 R C -1.831 174.170 176.300 -0.498 0.000 0.977 5 R CA -0.593 55.279 56.100 -0.380 0.000 0.950 5 R CB 1.259 31.380 30.300 -0.299 0.000 1.165 5 R HN 0.650 nan 8.270 nan 0.000 0.474 6 F N 0.542 120.445 119.950 -0.078 0.000 2.523 6 F HA 0.437 4.964 4.527 0.000 0.000 0.329 6 F C 0.346 176.053 175.800 -0.155 0.000 1.061 6 F CA -0.717 57.228 58.000 -0.092 0.000 0.967 6 F CB 1.252 40.211 39.000 -0.069 0.000 1.218 6 F HN 0.385 nan 8.300 nan 0.000 0.480 7 C N 2.448 121.751 119.300 0.004 0.000 2.689 7 C HA 0.218 4.678 4.460 0.000 0.000 0.409 7 C C 1.856 176.679 174.990 -0.279 0.000 1.293 7 C CA -0.528 58.305 59.018 -0.309 0.000 2.136 7 C CB 0.051 27.650 27.740 -0.235 0.000 2.719 7 C HN 1.002 nan 8.230 nan 0.000 0.644 8 R N 1.779 121.993 120.500 -0.477 0.000 2.156 8 R HA 0.102 4.442 4.340 0.000 0.000 0.207 8 R C 1.063 177.264 176.300 -0.166 0.000 1.040 8 R CA 0.924 56.884 56.100 -0.232 0.000 1.013 8 R CB -0.291 29.920 30.300 -0.147 0.000 0.931 8 R HN 0.609 nan 8.270 nan 0.000 0.465 9 D N 0.963 121.239 120.400 -0.207 0.000 2.149 9 D HA -0.062 4.578 4.640 0.000 0.000 0.201 9 D C 1.690 177.962 176.300 -0.048 0.000 0.972 9 D CA 1.420 55.377 54.000 -0.071 0.000 0.835 9 D CB 0.182 40.979 40.800 -0.005 0.000 0.966 9 D HN 0.495 nan 8.370 nan 0.000 0.476 10 C N -2.118 117.145 119.300 -0.062 0.000 3.123 10 C HA 0.387 4.847 4.460 0.000 0.000 0.399 10 C C 0.485 175.451 174.990 -0.040 0.000 1.320 10 C CA -0.605 58.395 59.018 -0.029 0.000 1.949 10 C CB -1.051 26.689 27.740 -0.000 0.000 2.692 10 C HN 0.240 nan 8.230 nan 0.000 0.623 11 N N 2.180 120.846 118.700 -0.056 0.000 2.573 11 N HA -0.156 4.584 4.740 0.000 0.000 0.275 11 N C -0.878 174.631 175.510 -0.002 0.000 1.208 11 N CA 0.533 53.552 53.050 -0.051 0.000 0.688 11 N CB -0.964 37.462 38.487 -0.102 0.000 0.882 11 N HN 0.796 nan 8.380 nan 0.000 0.548 12 N N 0.313 119.054 118.700 0.068 0.000 3.038 12 N HA 0.474 5.214 4.740 0.000 0.000 0.307 12 N C -0.722 174.924 175.510 0.226 0.000 1.441 12 N CA -0.832 52.293 53.050 0.125 0.000 0.772 12 N CB 1.054 39.605 38.487 0.108 0.000 1.651 12 N HN 0.103 nan 8.380 nan 0.000 0.593 13 M N 1.651 121.329 119.600 0.130 0.000 2.250 13 M HA 0.314 4.794 4.480 0.000 0.000 0.344 13 M C -1.106 175.021 176.300 -0.288 0.000 1.150 13 M CA -0.210 55.024 55.300 -0.111 0.000 1.147 13 M CB 0.570 32.975 32.600 -0.325 0.000 1.498 13 M HN 0.329 nan 8.290 nan 0.000 0.461 14 L N 4.943 125.939 121.223 -0.378 0.000 2.265 14 L HA 0.340 4.680 4.340 0.000 0.000 0.289 14 L C -1.363 175.391 176.870 -0.193 0.000 1.033 14 L CA -0.636 54.095 54.840 -0.182 0.000 0.814 14 L CB 0.543 42.541 42.059 -0.102 0.000 1.203 14 L HN 0.586 nan 8.230 nan 0.000 0.423 15 Y N 4.349 124.728 120.300 0.132 0.000 2.304 15 Y HA 0.339 4.889 4.550 0.000 0.000 0.328 15 Y C -1.874 174.162 175.900 0.226 0.000 1.123 15 Y CA -2.392 55.797 58.100 0.147 0.000 1.218 15 Y CB 0.481 38.980 38.460 0.065 0.000 1.207 15 Y HN 0.393 nan 8.280 nan 0.000 0.495 16 P HA 0.323 nan 4.420 nan 0.000 0.277 16 P C -0.956 176.336 177.300 -0.014 0.000 1.240 16 P CA -0.611 62.484 63.100 -0.009 0.000 0.798 16 P CB 1.693 33.301 31.700 -0.153 0.000 0.979 17 R N 0.521 120.963 120.500 -0.097 0.000 2.604 17 R HA 0.221 4.561 4.340 0.000 0.000 0.270 17 R C -0.666 175.577 176.300 -0.096 0.000 1.052 17 R CA -0.645 55.416 56.100 -0.065 0.000 0.902 17 R CB 1.950 32.236 30.300 -0.023 0.000 1.233 17 R HN 0.515 nan 8.270 nan 0.000 0.455 18 E N 1.649 121.807 120.200 -0.071 0.000 2.383 18 E HA -0.034 4.316 4.350 0.000 0.000 0.264 18 E C -1.088 175.480 176.600 -0.053 0.000 1.050 18 E CA -0.105 56.255 56.400 -0.067 0.000 0.896 18 E CB 0.878 30.549 29.700 -0.048 0.000 0.982 18 E HN 0.364 nan 8.360 nan 0.000 0.424 19 D N 3.227 123.596 120.400 -0.051 0.000 2.359 19 D HA 0.076 4.716 4.640 0.000 0.000 0.230 19 D C 0.033 176.316 176.300 -0.029 0.000 1.118 19 D CA -0.393 53.585 54.000 -0.038 0.000 0.844 19 D CB 0.805 41.582 40.800 -0.038 0.000 1.059 19 D HN 0.202 nan 8.370 nan 0.000 0.493 20 K N 2.728 123.114 120.400 -0.024 0.000 2.589 20 K HA -0.001 4.319 4.320 0.000 0.000 0.192 20 K C 0.782 177.373 176.600 -0.016 0.000 1.029 20 K CA 0.408 56.683 56.287 -0.019 0.000 1.031 20 K CB 0.481 32.971 32.500 -0.017 0.000 0.821 20 K HN 0.543 nan 8.250 nan 0.000 0.502 21 E N 0.200 120.389 120.200 -0.017 0.000 2.101 21 E HA 0.066 4.416 4.350 0.000 0.000 0.194 21 E C 1.035 177.627 176.600 -0.013 0.000 0.950 21 E CA 0.334 56.726 56.400 -0.014 0.000 0.917 21 E CB -0.126 29.566 29.700 -0.014 0.000 0.963 21 E HN 0.219 nan 8.360 nan 0.000 0.476 22 N N 1.403 120.095 118.700 -0.015 0.000 2.230 22 N HA 0.027 4.767 4.740 0.000 0.000 0.202 22 N C -0.702 174.800 175.510 -0.014 0.000 1.119 22 N CA -0.017 53.025 53.050 -0.013 0.000 0.851 22 N CB 0.410 38.890 38.487 -0.012 0.000 0.990 22 N HN 0.108 nan 8.380 nan 0.000 0.497 23 N N 1.694 120.383 118.700 -0.017 0.000 2.699 23 N HA -0.154 4.586 4.740 0.000 0.000 0.257 23 N C -0.783 174.713 175.510 -0.023 0.000 1.077 23 N CA 0.820 53.859 53.050 -0.019 0.000 0.702 23 N CB -0.997 37.482 38.487 -0.014 0.000 0.886 23 N HN 0.584 nan 8.380 nan 0.000 0.549 24 R N -1.351 119.130 120.500 -0.032 0.000 2.808 24 R HA 0.729 5.069 4.340 0.000 0.000 0.272 24 R C -0.840 175.420 176.300 -0.066 0.000 0.995 24 R CA -1.150 54.927 56.100 -0.039 0.000 0.917 24 R CB 1.430 31.712 30.300 -0.030 0.000 1.217 24 R HN 0.027 nan 8.270 nan 0.000 0.471 25 L N 1.916 123.086 121.223 -0.088 0.000 2.295 25 L HA 0.540 4.880 4.340 0.000 0.000 0.285 25 L C -1.409 175.334 176.870 -0.212 0.000 1.035 25 L CA -0.577 54.162 54.840 -0.168 0.000 0.806 25 L CB 1.357 43.300 42.059 -0.194 0.000 1.214 25 L HN 0.615 nan 8.230 nan 0.000 0.426 26 L N 5.314 126.376 121.223 -0.268 0.000 2.410 26 L HA 0.499 4.839 4.340 0.000 0.000 0.270 26 L C -0.966 175.745 176.870 -0.265 0.000 0.983 26 L CA -0.463 54.259 54.840 -0.198 0.000 0.822 26 L CB 1.793 43.804 42.059 -0.079 0.000 1.285 26 L HN 0.444 nan 8.230 nan 0.000 0.409 27 F N 1.166 121.143 119.950 0.045 0.000 2.377 27 F HA 0.521 5.048 4.527 0.000 0.000 0.328 27 F C 0.537 176.396 175.800 0.099 0.000 1.094 27 F CA -0.301 57.740 58.000 0.069 0.000 1.093 27 F CB 1.531 40.572 39.000 0.067 0.000 1.214 27 F HN 0.509 nan 8.300 nan 0.000 0.518 28 E N -0.122 120.280 120.200 0.337 0.000 2.446 28 E HA 0.562 4.912 4.350 0.000 0.000 0.276 28 E C -1.839 174.939 176.600 0.296 0.000 0.969 28 E CA -1.180 55.386 56.400 0.278 0.000 0.800 28 E CB 1.794 31.604 29.700 0.183 0.000 1.341 28 E HN 0.605 nan 8.360 nan 0.000 0.460 29 C N 1.442 120.905 119.300 0.271 0.000 2.391 29 C HA 0.592 5.052 4.460 0.000 0.000 0.339 29 C C 0.191 175.300 174.990 0.198 0.000 1.205 29 C CA -0.569 58.591 59.018 0.236 0.000 1.937 29 C CB 0.590 28.441 27.740 0.185 0.000 2.341 29 C HN 0.829 nan 8.230 nan 0.000 0.516 30 R N 3.725 124.339 120.500 0.191 0.000 2.831 30 R HA 0.216 4.556 4.340 0.000 0.000 0.337 30 R C 0.395 176.748 176.300 0.088 0.000 1.200 30 R CA -0.140 56.027 56.100 0.111 0.000 1.088 30 R CB -0.988 29.342 30.300 0.051 0.000 1.397 30 R HN 0.810 nan 8.270 nan 0.000 0.581 31 T N -0.778 113.833 114.554 0.094 0.000 3.056 31 T HA 0.059 4.409 4.350 0.000 0.000 0.241 31 T C 1.398 176.138 174.700 0.066 0.000 1.006 31 T CA 0.673 62.814 62.100 0.069 0.000 1.115 31 T CB 0.104 69.010 68.868 0.064 0.000 0.939 31 T HN 0.578 nan 8.240 nan 0.000 0.462 32 C N 0.068 119.420 119.300 0.086 0.000 3.798 32 C HA 0.810 5.270 4.460 0.000 0.000 0.303 32 C C 0.922 175.974 174.990 0.104 0.000 3.510 32 C CA -0.609 58.462 59.018 0.088 0.000 1.778 32 C CB 0.843 28.644 27.740 0.101 0.000 3.915 32 C HN 0.154 nan 8.230 nan 0.000 0.510 33 S N -0.700 115.069 115.700 0.115 0.000 2.711 33 S HA 0.268 4.738 4.470 0.000 0.000 0.247 33 S C -0.501 174.178 174.600 0.133 0.000 1.079 33 S CA -0.206 58.057 58.200 0.106 0.000 1.050 33 S CB -0.706 62.532 63.200 0.063 0.000 0.885 33 S HN 0.597 nan 8.310 nan 0.000 0.498 34 Y N 2.334 122.669 120.300 0.059 0.000 2.805 34 Y HA 0.223 4.773 4.550 0.000 0.000 0.337 34 Y C -0.269 175.677 175.900 0.076 0.000 1.252 34 Y CA 0.745 58.884 58.100 0.064 0.000 1.515 34 Y CB 0.409 38.910 38.460 0.069 0.000 1.305 34 Y HN 0.057 nan 8.280 nan 0.000 0.600 35 V N 5.984 125.678 119.914 -0.368 0.000 2.752 35 V HA 0.297 4.417 4.120 0.000 0.000 0.302 35 V C -0.980 174.925 176.094 -0.316 0.000 1.133 35 V CA -1.010 61.190 62.300 -0.168 0.000 0.919 35 V CB 1.641 33.422 31.823 -0.071 0.000 1.026 35 V HN 0.789 nan 8.190 nan 0.000 0.429 36 E N 3.009 123.166 120.200 -0.071 0.000 2.378 36 E HA 0.726 5.076 4.350 0.000 0.000 0.265 36 E C -0.801 175.859 176.600 0.101 0.000 0.932 36 E CA -1.077 55.319 56.400 -0.008 0.000 0.795 36 E CB 2.482 32.244 29.700 0.103 0.000 1.296 36 E HN 0.751 nan 8.360 nan 0.000 0.438 37 E N 0.555 120.807 120.200 0.087 0.000 2.312 37 E HA 0.537 4.887 4.350 0.000 0.000 0.259 37 E C -0.617 176.084 176.600 0.167 0.000 1.122 37 E CA -1.137 55.311 56.400 0.081 0.000 0.922 37 E CB 0.998 30.723 29.700 0.041 0.000 1.109 37 E HN 0.567 nan 8.360 nan 0.000 0.442 38 A N 0.982 123.872 122.820 0.116 0.000 2.401 38 A HA 0.393 4.713 4.320 0.000 0.000 0.259 38 A C 0.938 178.614 177.584 0.154 0.000 1.103 38 A CA 0.129 52.280 52.037 0.190 0.000 0.789 38 A CB 0.549 19.584 19.000 0.058 0.000 1.035 38 A HN 0.795 nan 8.150 nan 0.000 0.491 39 G N 0.977 109.887 108.800 0.183 0.000 2.459 39 G HA2 0.285 4.245 3.960 0.000 0.000 0.213 39 G HA3 0.285 4.245 3.960 0.000 0.000 0.213 39 G C 0.697 175.650 174.900 0.088 0.000 1.155 39 G CA 1.046 46.211 45.100 0.108 0.000 0.811 39 G HN 1.287 nan 8.290 nan 0.000 0.534 40 S N -0.643 115.124 115.700 0.113 0.000 2.632 40 S HA 0.617 5.087 4.470 0.000 0.000 0.289 40 S C -2.178 172.480 174.600 0.097 0.000 1.115 40 S CA -1.084 57.168 58.200 0.088 0.000 0.889 40 S CB 2.328 65.573 63.200 0.074 0.000 1.116 40 S HN -0.038 nan 8.310 nan 0.000 0.486 41 P HA 0.204 nan 4.420 nan 0.000 0.245 41 P C 0.084 177.428 177.300 0.073 0.000 1.206 41 P CA -0.006 63.127 63.100 0.054 0.000 0.781 41 P CB -0.076 31.646 31.700 0.037 0.000 0.994 42 L N 0.899 122.176 121.223 0.091 0.000 2.360 42 L HA 0.080 4.420 4.340 0.000 0.000 0.276 42 L C 1.035 177.996 176.870 0.151 0.000 1.121 42 L CA 0.350 55.252 54.840 0.103 0.000 0.845 42 L CB 0.768 42.875 42.059 0.080 0.000 1.143 42 L HN -0.279 nan 8.230 nan 0.000 0.452 43 V N 5.281 125.294 119.914 0.165 0.000 3.090 43 V HA 0.195 4.315 4.120 0.000 0.000 0.237 43 V C -0.510 175.739 176.094 0.259 0.000 1.209 43 V CA -0.068 62.362 62.300 0.217 0.000 1.209 43 V CB -0.036 31.892 31.823 0.174 0.000 0.971 43 V HN 0.722 nan 8.190 nan 0.000 0.477 44 Y N 1.077 121.431 120.300 0.091 0.000 2.421 44 Y HA 0.717 5.267 4.550 0.000 0.000 0.339 44 Y C -0.516 175.435 175.900 0.085 0.000 0.996 44 Y CA -1.149 57.003 58.100 0.086 0.000 1.046 44 Y CB 1.477 39.981 38.460 0.074 0.000 1.226 44 Y HN 0.031 nan 8.280 nan 0.000 0.445 45 R N 4.836 125.050 120.500 -0.477 0.000 2.574 45 R HA 0.242 4.582 4.340 0.000 0.000 0.288 45 R C -0.505 175.490 176.300 -0.507 0.000 1.004 45 R CA -0.418 55.488 56.100 -0.323 0.000 0.895 45 R CB 1.092 31.313 30.300 -0.132 0.000 1.191 45 R HN 0.975 nan 8.270 nan 0.000 0.444 46 H N 2.756 121.632 119.070 -0.323 0.000 2.355 46 H HA 0.084 4.640 4.556 0.000 0.000 0.312 46 H C -0.637 174.639 175.328 -0.086 0.000 1.051 46 H CA 1.296 57.231 56.048 -0.189 0.000 1.389 46 H CB 0.634 30.405 29.762 0.014 0.000 1.455 46 H HN 0.810 nan 8.280 nan 0.000 0.575 47 E N 0.100 120.379 120.200 0.131 0.000 5.927 47 E HA -0.180 4.170 4.350 0.000 0.000 0.230 47 E C -0.188 176.489 176.600 0.128 0.000 1.566 47 E CA 0.263 56.711 56.400 0.080 0.000 1.286 47 E CB -0.594 29.104 29.700 -0.003 0.000 0.975 47 E HN 0.456 nan 8.360 nan 0.000 0.314 48 L N 4.510 125.820 121.223 0.146 0.000 2.357 48 L HA 0.291 4.631 4.340 0.000 0.000 0.211 48 L C 1.050 177.964 176.870 0.074 0.000 1.075 48 L CA 0.383 55.306 54.840 0.138 0.000 0.830 48 L CB 0.252 42.380 42.059 0.116 0.000 0.996 48 L HN 0.460 nan 8.230 nan 0.000 0.467 49 I N 0.238 120.842 120.570 0.056 0.000 2.306 49 I HA 0.163 4.333 4.170 0.000 0.000 0.288 49 I C -0.433 175.704 176.117 0.033 0.000 1.036 49 I CA -0.052 61.273 61.300 0.041 0.000 1.221 49 I CB 1.130 39.153 38.000 0.038 0.000 1.385 49 I HN -0.064 nan 8.210 nan 0.000 0.472 50 T N 4.666 119.235 114.554 0.025 0.000 2.795 50 T HA 0.222 4.572 4.350 0.000 0.000 0.282 50 T C 0.856 175.567 174.700 0.018 0.000 0.980 50 T CA -0.493 61.614 62.100 0.013 0.000 1.012 50 T CB 1.366 70.233 68.868 -0.003 0.000 0.936 50 T HN 0.408 nan 8.240 nan 0.000 0.457 51 N N 1.375 120.086 118.700 0.018 0.000 2.402 51 N HA 0.132 4.872 4.740 0.000 0.000 0.174 51 N C 0.365 175.877 175.510 0.003 0.000 1.027 51 N CA 0.000 53.067 53.050 0.027 0.000 0.891 51 N CB -0.048 38.464 38.487 0.042 0.000 1.016 51 N HN 0.548 nan 8.380 nan 0.000 0.439 52 I N 0.411 120.974 120.570 -0.012 0.000 2.494 52 I HA 0.257 4.427 4.170 0.000 0.000 0.289 52 I C 1.118 177.207 176.117 -0.046 0.000 1.106 52 I CA 0.554 61.836 61.300 -0.030 0.000 1.369 52 I CB -0.054 37.926 38.000 -0.032 0.000 1.410 52 I HN 0.376 nan 8.210 nan 0.000 0.523 53 G N 4.422 113.181 108.800 -0.068 0.000 2.485 53 G HA2 -0.178 3.782 3.960 0.000 0.000 0.181 53 G HA3 -0.178 3.782 3.960 0.000 0.000 0.181 53 G C 0.847 175.667 174.900 -0.133 0.000 0.999 53 G CA 0.157 45.205 45.100 -0.087 0.000 0.721 53 G HN 0.520 nan 8.290 nan 0.000 0.486 54 E N 0.438 120.535 120.200 -0.172 0.000 2.007 54 E HA -0.013 4.337 4.350 0.000 0.000 0.194 54 E C 0.577 176.873 176.600 -0.506 0.000 0.999 54 E CA 1.408 57.590 56.400 -0.364 0.000 0.811 54 E CB -0.099 29.357 29.700 -0.406 0.000 0.762 54 E HN 0.289 nan 8.360 nan 0.000 0.450 55 T N 1.264 115.570 114.554 -0.413 0.000 2.794 55 T HA 0.460 4.810 4.350 0.000 0.000 0.304 55 T C -0.719 173.908 174.700 -0.122 0.000 0.973 55 T CA -0.306 61.670 62.100 -0.208 0.000 0.972 55 T CB 0.778 69.587 68.868 -0.099 0.000 0.952 55 T HN 0.160 nan 8.240 nan 0.000 0.509 56 A N 2.215 124.943 122.820 -0.153 0.000 2.343 56 A HA 0.757 5.077 4.320 0.000 0.000 0.316 56 A C 1.045 178.518 177.584 -0.185 0.000 1.104 56 A CA -0.260 51.684 52.037 -0.155 0.000 0.768 56 A CB 0.763 19.666 19.000 -0.161 0.000 1.213 56 A HN 1.156 nan 8.150 nan 0.000 0.456 57 G N 1.024 109.750 108.800 -0.125 0.000 2.176 57 G HA2 -0.120 3.840 3.960 0.000 0.000 0.252 57 G HA3 -0.120 3.840 3.960 0.000 0.000 0.252 57 G C 0.153 174.993 174.900 -0.101 0.000 1.024 57 G CA 0.121 45.150 45.100 -0.119 0.000 0.755 57 G HN 1.460 nan 8.290 nan 0.000 0.507 58 V N 0.919 120.800 119.914 -0.055 0.000 2.403 58 V HA 0.385 4.505 4.120 0.000 0.000 0.265 58 V C 0.904 176.997 176.094 -0.002 0.000 1.034 58 V CA 0.214 62.513 62.300 -0.001 0.000 1.036 58 V CB 0.826 32.687 31.823 0.062 0.000 1.032 58 V HN 0.468 nan 8.190 nan 0.000 0.478 59 V N 3.718 123.627 119.914 -0.007 0.000 2.960 59 V HA 0.339 4.459 4.120 0.000 0.000 0.315 59 V C 0.803 176.903 176.094 0.011 0.000 1.087 59 V CA -0.825 61.474 62.300 -0.003 0.000 0.982 59 V CB 1.800 33.613 31.823 -0.018 0.000 1.039 59 V HN 0.615 nan 8.190 nan 0.000 0.437 60 Q N 0.759 120.567 119.800 0.014 0.000 2.515 60 Q HA -0.153 4.187 4.340 0.000 0.000 0.215 60 Q C 1.200 177.210 176.000 0.017 0.000 0.983 60 Q CA 1.708 57.524 55.803 0.022 0.000 0.905 60 Q CB -0.112 28.638 28.738 0.021 0.000 0.961 60 Q HN 0.802 nan 8.270 nan 0.000 0.503 61 D N -0.774 119.629 120.400 0.006 0.000 2.339 61 D HA -0.014 4.626 4.640 0.000 0.000 0.217 61 D C 1.251 177.551 176.300 -0.001 0.000 1.050 61 D CA 0.063 54.063 54.000 0.000 0.000 0.856 61 D CB 0.177 40.972 40.800 -0.009 0.000 0.922 61 D HN 0.343 nan 8.370 nan 0.000 0.518 62 I N 1.394 121.968 120.570 0.006 0.000 2.423 62 I HA -0.154 4.016 4.170 0.000 0.000 0.254 62 I C 2.160 178.287 176.117 0.017 0.000 1.151 62 I CA 1.014 62.319 61.300 0.009 0.000 1.421 62 I CB 0.103 38.123 38.000 0.034 0.000 1.079 62 I HN -0.038 nan 8.210 nan 0.000 0.431 63 G N -0.955 107.861 108.800 0.026 0.000 2.882 63 G HA2 -0.150 3.810 3.960 0.000 0.000 0.206 63 G HA3 -0.150 3.810 3.960 0.000 0.000 0.206 63 G C 1.410 176.318 174.900 0.014 0.000 1.155 63 G CA 0.797 45.913 45.100 0.027 0.000 0.800 63 G HN 0.536 nan 8.290 nan 0.000 0.524 64 S N -1.225 114.477 115.700 0.003 0.000 2.549 64 S HA 0.093 4.563 4.470 0.000 0.000 0.225 64 S C 0.406 174.998 174.600 -0.013 0.000 1.039 64 S CA -0.134 58.065 58.200 -0.003 0.000 0.942 64 S CB 0.340 63.538 63.200 -0.003 0.000 0.881 64 S HN 0.070 nan 8.310 nan 0.000 0.503 65 D N 4.129 124.517 120.400 -0.020 0.000 2.349 65 D HA 0.265 4.905 4.640 0.000 0.000 0.266 65 D C -1.760 174.519 176.300 -0.035 0.000 1.293 65 D CA -1.689 52.292 54.000 -0.033 0.000 0.926 65 D CB 1.440 42.212 40.800 -0.047 0.000 1.090 65 D HN 0.152 nan 8.370 nan 0.000 0.502 66 P HA -0.043 nan 4.420 nan 0.000 0.229 66 P C 1.201 178.475 177.300 -0.043 0.000 1.160 66 P CA 0.709 63.790 63.100 -0.031 0.000 0.777 66 P CB 0.121 31.807 31.700 -0.023 0.000 0.814 67 T N -3.075 111.449 114.554 -0.049 0.000 2.951 67 T HA -0.015 4.335 4.350 0.000 0.000 0.268 67 T C 0.790 175.440 174.700 -0.083 0.000 1.073 67 T CA 0.428 62.493 62.100 -0.058 0.000 1.134 67 T CB -0.871 67.964 68.868 -0.056 0.000 0.884 67 T HN -0.010 nan 8.240 nan 0.000 0.479 68 L N 3.601 124.768 121.223 -0.094 0.000 2.360 68 L HA 0.353 4.693 4.340 0.000 0.000 0.276 68 L C -1.874 174.874 176.870 -0.204 0.000 1.121 68 L CA -2.294 52.461 54.840 -0.142 0.000 0.845 68 L CB 0.720 42.722 42.059 -0.094 0.000 1.143 68 L HN 0.148 nan 8.230 nan 0.000 0.452 69 P HA 0.225 nan 4.420 nan 0.000 0.274 69 P C -1.139 175.878 177.300 -0.472 0.000 1.237 69 P CA -0.421 62.427 63.100 -0.420 0.000 0.793 69 P CB 0.849 32.175 31.700 -0.623 0.000 0.977 70 R N 0.423 120.830 120.500 -0.155 0.000 2.621 70 R HA 0.480 4.820 4.340 0.000 0.000 0.292 70 R C 0.532 176.997 176.300 0.275 0.000 0.969 70 R CA -0.599 55.524 56.100 0.039 0.000 0.887 70 R CB 1.968 32.300 30.300 0.053 0.000 1.180 70 R HN 0.624 nan 8.270 nan 0.000 0.450 71 S N 0.296 116.274 115.700 0.463 0.000 2.623 71 S HA 0.281 4.751 4.470 0.000 0.000 0.287 71 S C -0.082 174.668 174.600 0.249 0.000 1.123 71 S CA -0.562 57.900 58.200 0.436 0.000 1.016 71 S CB 0.986 64.504 63.200 0.529 0.000 1.233 71 S HN 0.709 nan 8.310 nan 0.000 0.512 72 D N -0.385 120.123 120.400 0.180 0.000 2.938 72 D HA 0.289 4.929 4.640 0.000 0.000 0.369 72 D C -0.475 175.860 176.300 0.058 0.000 1.301 72 D CA -0.411 53.653 54.000 0.107 0.000 0.805 72 D CB -0.107 40.739 40.800 0.078 0.000 1.161 72 D HN 0.361 nan 8.370 nan 0.000 0.474 73 R N 0.377 120.912 120.500 0.059 0.000 2.637 73 R HA 0.327 4.667 4.340 0.000 0.000 0.291 73 R C 0.011 176.290 176.300 -0.036 0.000 0.963 73 R CA -0.740 55.342 56.100 -0.030 0.000 0.901 73 R CB 2.280 32.492 30.300 -0.147 0.000 1.160 73 R HN 0.148 nan 8.270 nan 0.000 0.457 74 E N 1.068 121.207 120.200 -0.101 0.000 2.414 74 E HA -0.058 4.292 4.350 0.000 0.000 0.263 74 E C -0.267 176.096 176.600 -0.396 0.000 1.000 74 E CA 0.177 56.497 56.400 -0.133 0.000 0.914 74 E CB 0.979 30.642 29.700 -0.061 0.000 0.948 74 E HN 0.391 nan 8.360 nan 0.000 0.444 75 C N 5.274 124.352 119.300 -0.371 0.000 2.644 75 C HA 0.098 4.558 4.460 0.000 0.000 0.417 75 C C -1.166 173.443 174.990 -0.634 0.000 1.304 75 C CA -1.583 57.063 59.018 -0.620 0.000 2.035 75 C CB -0.108 27.500 27.740 -0.220 0.000 2.673 75 C HN 0.612 nan 8.230 nan 0.000 0.602 76 P HA -0.088 nan 4.420 nan 0.000 0.219 76 P C 1.070 178.066 177.300 -0.507 0.000 1.146 76 P CA 1.669 64.495 63.100 -0.457 0.000 0.808 76 P CB 0.101 31.654 31.700 -0.245 0.000 0.779 77 K N -1.808 118.293 120.400 -0.499 0.000 2.161 77 K HA 0.071 4.391 4.320 0.000 0.000 0.205 77 K C 2.011 178.386 176.600 -0.375 0.000 1.035 77 K CA 0.853 56.880 56.287 -0.433 0.000 0.970 77 K CB -0.673 31.555 32.500 -0.452 0.000 0.866 77 K HN 0.066 nan 8.250 nan 0.000 0.461 78 c N 0.317 118.748 118.600 -0.281 0.000 2.464 78 c HA 0.034 4.604 4.570 0.000 0.000 0.278 78 c C 0.719 174.774 174.090 -0.059 0.000 1.375 78 c CA 0.160 56.417 56.329 -0.120 0.000 1.761 78 c CB -0.987 41.503 42.510 -0.033 0.000 1.944 78 c HN 0.577 nan 8.230 nan 0.000 0.509 79 H N 0.154 119.178 119.070 -0.078 0.000 3.100 79 H HA -0.166 4.390 4.556 0.000 0.000 0.271 79 H C 0.708 176.012 175.328 -0.039 0.000 1.116 79 H CA 1.191 57.195 56.048 -0.074 0.000 1.177 79 H CB -1.992 27.731 29.762 -0.064 0.000 1.294 79 H HN 0.643 nan 8.280 nan 0.000 0.334 80 S N 0.557 116.286 115.700 0.048 0.000 2.528 80 S HA 0.311 4.782 4.470 0.000 0.000 0.277 80 S C 1.243 175.882 174.600 0.065 0.000 1.297 80 S CA -0.770 57.466 58.200 0.061 0.000 1.052 80 S CB 1.941 65.180 63.200 0.066 0.000 0.917 80 S HN 0.235 nan 8.310 nan 0.000 0.492 81 R N 1.027 121.569 120.500 0.069 0.000 2.328 81 R HA 0.080 4.420 4.340 0.000 0.000 0.200 81 R C -0.319 176.047 176.300 0.111 0.000 0.983 81 R CA 0.275 56.423 56.100 0.079 0.000 1.062 81 R CB -0.083 30.254 30.300 0.062 0.000 0.956 81 R HN 0.691 nan 8.270 nan 0.000 0.479 82 E N 2.457 122.727 120.200 0.116 0.000 2.081 82 E HA 0.150 4.500 4.350 0.000 0.000 0.281 82 E C -0.194 176.507 176.600 0.168 0.000 0.986 82 E CA -0.164 56.311 56.400 0.124 0.000 0.796 82 E CB 0.864 30.620 29.700 0.094 0.000 1.085 82 E HN 0.301 nan 8.360 nan 0.000 0.398 83 N N 0.166 118.982 118.700 0.193 0.000 2.710 83 N HA 0.355 5.095 4.740 0.000 0.000 0.257 83 N C -1.073 174.551 175.510 0.189 0.000 1.327 83 N CA -0.671 52.514 53.050 0.225 0.000 0.861 83 N CB 1.407 40.101 38.487 0.345 0.000 1.532 83 N HN -0.007 nan 8.380 nan 0.000 0.499 84 V N 1.148 121.141 119.914 0.132 0.000 2.630 84 V HA 0.644 4.764 4.120 0.000 0.000 0.305 84 V C -0.626 175.475 176.094 0.011 0.000 1.046 84 V CA -0.543 61.779 62.300 0.037 0.000 0.934 84 V CB 0.835 32.683 31.823 0.042 0.000 1.003 84 V HN 0.706 nan 8.190 nan 0.000 0.451 85 F N 3.305 123.170 119.950 -0.142 0.000 2.640 85 F HA 1.007 5.534 4.527 0.000 0.000 0.324 85 F C -1.148 174.487 175.800 -0.275 0.000 1.077 85 F CA -1.932 55.749 58.000 -0.532 0.000 0.965 85 F CB 1.938 40.355 39.000 -0.970 0.000 1.351 85 F HN 0.461 nan 8.300 nan 0.000 0.487 86 F N -1.675 118.306 119.950 0.052 0.000 2.740 86 F HA 0.460 4.987 4.527 0.000 0.000 0.312 86 F C -1.397 174.451 175.800 0.080 0.000 1.121 86 F CA -1.376 56.642 58.000 0.030 0.000 0.977 86 F CB 0.740 39.699 39.000 -0.068 0.000 1.265 86 F HN 0.740 nan 8.300 nan 0.000 0.443 87 Q N 0.741 120.744 119.800 0.338 0.000 2.368 87 Q HA 0.378 4.718 4.340 0.000 0.000 0.237 87 Q C 0.144 176.337 176.000 0.321 0.000 0.987 87 Q CA -0.643 55.324 55.803 0.273 0.000 0.896 87 Q CB 1.208 30.043 28.738 0.162 0.000 1.241 87 Q HN 0.801 nan 8.270 nan 0.000 0.485 88 S N 1.428 117.301 115.700 0.288 0.000 3.116 88 S HA -0.135 4.335 4.470 0.000 0.000 0.367 88 S C 1.004 175.626 174.600 0.038 0.000 1.202 88 S CA -0.128 58.147 58.200 0.125 0.000 1.018 88 S CB 0.236 63.536 63.200 0.167 0.000 0.726 88 S HN 0.501 nan 8.310 nan 0.000 0.506 89 Q N 2.204 121.971 119.800 -0.055 0.000 2.291 89 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 89 Q C 0.502 176.464 176.000 -0.063 0.000 0.976 89 Q CA 0.828 56.578 55.803 -0.090 0.000 0.875 89 Q CB -0.118 28.522 28.738 -0.162 0.000 0.927 89 Q HN 0.690 nan 8.270 nan 0.000 0.450 90 Q N 1.542 121.311 119.800 -0.051 0.000 2.317 90 Q HA -0.077 4.263 4.340 0.000 0.000 0.286 90 Q C 0.216 176.211 176.000 -0.009 0.000 1.198 90 Q CA 0.491 56.278 55.803 -0.027 0.000 0.973 90 Q CB 0.188 28.921 28.738 -0.008 0.000 1.207 90 Q HN 0.072 nan 8.270 nan 0.000 0.416 91 R N 2.562 123.052 120.500 -0.016 0.000 2.752 91 R HA 0.124 4.464 4.340 0.000 0.000 0.279 91 R C 0.449 176.749 176.300 -0.001 0.000 1.212 91 R CA -0.098 55.997 56.100 -0.008 0.000 1.169 91 R CB -0.020 30.269 30.300 -0.018 0.000 1.286 91 R HN 0.417 nan 8.270 nan 0.000 0.564 92 R N 0.574 121.077 120.500 0.005 0.000 2.649 92 R HA 0.082 4.422 4.340 0.000 0.000 0.270 92 R C 1.090 177.399 176.300 0.015 0.000 1.105 92 R CA -0.127 55.979 56.100 0.010 0.000 1.193 92 R CB 0.805 31.113 30.300 0.013 0.000 1.120 92 R HN -0.029 nan 8.270 nan 0.000 0.561 93 K N 0.415 120.824 120.400 0.015 0.000 2.097 93 K HA -0.117 4.203 4.320 0.000 0.000 0.205 93 K C 0.754 177.365 176.600 0.019 0.000 1.050 93 K CA 1.673 57.969 56.287 0.016 0.000 0.938 93 K CB 0.072 32.581 32.500 0.015 0.000 0.718 93 K HN 0.602 nan 8.250 nan 0.000 0.442 94 D N 0.179 120.591 120.400 0.021 0.000 2.358 94 D HA -0.016 4.624 4.640 0.000 0.000 0.224 94 D C -0.161 176.156 176.300 0.029 0.000 1.123 94 D CA -0.040 53.974 54.000 0.024 0.000 0.833 94 D CB -0.263 40.551 40.800 0.023 0.000 0.946 94 D HN -0.166 nan 8.370 nan 0.000 0.505 95 T N 0.636 115.209 114.554 0.032 0.000 2.913 95 T HA 0.356 4.706 4.350 0.000 0.000 0.297 95 T C 0.587 175.315 174.700 0.047 0.000 1.029 95 T CA -0.606 61.519 62.100 0.043 0.000 1.104 95 T CB 1.176 70.071 68.868 0.045 0.000 0.964 95 T HN 0.258 nan 8.240 nan 0.000 0.532 96 S N 2.151 117.886 115.700 0.058 0.000 2.592 96 S HA 0.263 4.733 4.470 0.000 0.000 0.271 96 S C 0.587 175.223 174.600 0.059 0.000 1.326 96 S CA -0.923 57.308 58.200 0.051 0.000 1.024 96 S CB 0.378 63.605 63.200 0.045 0.000 0.921 96 S HN 0.757 nan 8.310 nan 0.000 0.527 97 M N 2.724 122.346 119.600 0.037 0.000 2.888 97 M HA 0.201 4.681 4.480 0.000 0.000 0.216 97 M C -1.046 175.266 176.300 0.019 0.000 1.291 97 M CA -0.146 55.175 55.300 0.034 0.000 1.105 97 M CB -0.792 31.819 32.600 0.019 0.000 1.581 97 M HN 0.556 nan 8.290 nan 0.000 0.439 98 V N 1.608 121.541 119.914 0.031 0.000 2.546 98 V HA 0.228 4.348 4.120 0.000 0.000 0.284 98 V C 0.402 176.454 176.094 -0.071 0.000 1.050 98 V CA -0.686 61.583 62.300 -0.050 0.000 0.981 98 V CB 1.128 32.889 31.823 -0.103 0.000 0.990 98 V HN 0.343 nan 8.190 nan 0.000 0.474 99 L N 4.285 125.377 121.223 -0.217 0.000 2.395 99 L HA 0.479 4.819 4.340 0.000 0.000 0.269 99 L C -0.764 175.756 176.870 -0.583 0.000 1.133 99 L CA 0.017 54.630 54.840 -0.377 0.000 0.812 99 L CB 0.604 42.264 42.059 -0.665 0.000 1.125 99 L HN 0.468 nan 8.230 nan 0.000 0.452 100 F N 1.645 121.192 119.950 -0.672 0.000 2.477 100 F HA 0.484 5.011 4.527 0.000 0.000 0.335 100 F C -0.257 174.923 175.800 -1.033 0.000 1.130 100 F CA -0.364 57.229 58.000 -0.679 0.000 0.948 100 F CB 1.431 40.048 39.000 -0.639 0.000 1.154 100 F HN 0.103 nan 8.300 nan 0.000 0.439 101 F N 2.397 121.920 119.950 -0.712 0.000 2.458 101 F HA 0.742 5.269 4.527 0.000 0.000 0.330 101 F C -0.283 175.092 175.800 -0.707 0.000 1.082 101 F CA -1.284 56.212 58.000 -0.840 0.000 0.995 101 F CB 1.523 39.638 39.000 -1.474 0.000 1.170 101 F HN -0.027 nan 8.300 nan 0.000 0.478 102 V N 1.985 121.788 119.914 -0.184 0.000 2.531 102 V HA 0.268 4.388 4.120 0.000 0.000 0.301 102 V C -0.383 175.785 176.094 0.123 0.000 1.034 102 V CA -1.089 61.207 62.300 -0.007 0.000 0.865 102 V CB 1.754 33.629 31.823 0.087 0.000 0.995 102 V HN 1.024 nan 8.190 nan 0.000 0.424 103 C N 5.483 124.918 119.300 0.225 0.000 2.604 103 C HA 0.430 4.890 4.460 0.000 0.000 0.396 103 C C 1.267 176.361 174.990 0.173 0.000 1.282 103 C CA -0.221 58.960 59.018 0.271 0.000 2.292 103 C CB -0.120 27.805 27.740 0.309 0.000 2.633 103 C HN 0.905 nan 8.230 nan 0.000 0.620 104 L N 4.253 125.565 121.223 0.149 0.000 2.965 104 L HA 0.203 4.543 4.340 0.000 0.000 0.254 104 L C 1.289 178.212 176.870 0.089 0.000 1.220 104 L CA 0.208 55.112 54.840 0.107 0.000 1.023 104 L CB -0.113 42.002 42.059 0.094 0.000 1.355 104 L HN 0.846 nan 8.230 nan 0.000 0.545 105 S N -1.113 114.645 115.700 0.096 0.000 2.818 105 S HA -0.005 4.465 4.470 0.000 0.000 0.251 105 S C 1.199 175.842 174.600 0.071 0.000 1.083 105 S CA 0.062 58.306 58.200 0.073 0.000 0.871 105 S CB 0.529 63.767 63.200 0.064 0.000 0.831 105 S HN 0.601 nan 8.310 nan 0.000 0.470 106 c N 1.156 119.812 118.600 0.094 0.000 3.243 106 c HA 0.598 5.168 4.570 0.000 0.000 0.286 106 c C 1.010 175.180 174.090 0.133 0.000 1.373 106 c CA -0.629 55.757 56.329 0.095 0.000 1.749 106 c CB -0.993 41.562 42.510 0.075 0.000 2.313 106 c HN 0.290 nan 8.230 nan 0.000 0.644 107 S N 1.298 117.080 115.700 0.138 0.000 3.462 107 S HA -0.272 4.198 4.470 0.000 0.000 0.370 107 S C 0.073 174.783 174.600 0.183 0.000 1.028 107 S CA 1.187 59.470 58.200 0.139 0.000 1.119 107 S CB -1.748 61.511 63.200 0.099 0.000 0.906 107 S HN 0.997 nan 8.310 nan 0.000 0.471 108 H N 0.415 119.568 119.070 0.138 0.000 2.800 108 H HA 0.500 5.056 4.556 0.000 0.000 0.291 108 H C -0.137 175.347 175.328 0.261 0.000 1.076 108 H CA -0.426 55.719 56.048 0.161 0.000 1.452 108 H CB 0.158 29.993 29.762 0.123 0.000 1.461 108 H HN 0.249 nan 8.280 nan 0.000 0.488 109 I N 8.334 128.736 120.570 -0.279 0.000 2.291 109 I HA 0.153 4.323 4.170 0.000 0.000 0.292 109 I C -0.449 175.517 176.117 -0.251 0.000 1.064 109 I CA -0.218 60.970 61.300 -0.186 0.000 1.269 109 I CB -0.541 37.450 38.000 -0.014 0.000 1.418 109 I HN 0.421 nan 8.210 nan 0.000 0.485 110 F N 2.777 122.561 119.950 -0.277 0.000 2.541 110 F HA 0.897 5.424 4.527 0.000 0.000 0.331 110 F C 0.155 175.948 175.800 -0.010 0.000 1.057 110 F CA -0.810 57.090 58.000 -0.166 0.000 0.975 110 F CB 1.404 40.309 39.000 -0.160 0.000 1.246 110 F HN 0.275 nan 8.300 nan 0.000 0.484 111 T N -0.881 113.700 114.554 0.045 0.000 2.926 111 T HA 0.389 4.739 4.350 0.000 0.000 0.289 111 T C 0.545 175.252 174.700 0.011 0.000 1.054 111 T CA -0.089 61.916 62.100 -0.159 0.000 1.015 111 T CB 1.438 69.980 68.868 -0.544 0.000 1.167 111 T HN 0.904 nan 8.240 nan 0.000 0.526 112 S N 0.814 116.509 115.700 -0.008 0.000 2.556 112 S HA 0.176 4.646 4.470 0.000 0.000 0.216 112 S C 0.375 174.948 174.600 -0.044 0.000 0.970 112 S CA -0.362 57.867 58.200 0.048 0.000 0.912 112 S CB -0.123 63.161 63.200 0.140 0.000 0.790 112 S HN 0.715 nan 8.310 nan 0.000 0.504 113 D N 2.054 122.394 120.400 -0.100 0.000 2.425 113 D HA 0.140 4.780 4.640 0.000 0.000 0.247 113 D C 0.412 176.684 176.300 -0.046 0.000 1.147 113 D CA 0.355 54.306 54.000 -0.082 0.000 0.879 113 D CB 0.979 41.714 40.800 -0.108 0.000 1.179 113 D HN 0.378 nan 8.370 nan 0.000 0.456 114 Q N 2.060 121.840 119.800 -0.034 0.000 2.217 114 Q HA 0.122 4.462 4.340 0.000 0.000 0.217 114 Q C 1.005 176.995 176.000 -0.016 0.000 0.844 114 Q CA -0.048 55.741 55.803 -0.023 0.000 0.957 114 Q CB 1.112 29.837 28.738 -0.022 0.000 1.127 114 Q HN 0.346 nan 8.270 nan 0.000 0.503 115 K N -0.109 120.282 120.400 -0.015 0.000 2.313 115 K HA 0.146 4.466 4.320 0.000 0.000 0.215 115 K C 0.171 176.770 176.600 -0.003 0.000 1.109 115 K CA -0.004 56.279 56.287 -0.007 0.000 0.895 115 K CB 0.505 33.002 32.500 -0.005 0.000 1.234 115 K HN 0.064 nan 8.250 nan 0.000 0.463 116 N N 2.913 121.611 118.700 -0.003 0.000 2.518 116 N HA 0.032 4.772 4.740 0.000 0.000 0.266 116 N C -0.720 174.795 175.510 0.009 0.000 1.196 116 N CA 0.402 53.456 53.050 0.007 0.000 0.947 116 N CB 0.707 39.202 38.487 0.014 0.000 1.098 116 N HN 0.050 nan 8.380 nan 0.000 0.450 117 K N 2.748 123.159 120.400 0.017 0.000 2.316 117 K HA 0.239 4.559 4.320 0.000 0.000 0.289 117 K C -0.000 176.620 176.600 0.034 0.000 1.070 117 K CA -0.365 55.936 56.287 0.022 0.000 0.928 117 K CB 0.947 33.460 32.500 0.021 0.000 1.039 117 K HN 0.167 nan 8.250 nan 0.000 0.480 118 R N 1.955 122.479 120.500 0.040 0.000 2.562 118 R HA 0.228 4.568 4.340 0.000 0.000 0.298 118 R C 0.534 176.875 176.300 0.068 0.000 0.961 118 R CA -0.424 55.713 56.100 0.061 0.000 0.881 118 R CB 1.712 32.052 30.300 0.067 0.000 1.159 118 R HN 0.608 nan 8.270 nan 0.000 0.450 119 T N 0.375 114.973 114.554 0.073 0.000 2.967 119 T HA 0.132 4.482 4.350 0.000 0.000 0.238 119 T C 0.402 175.157 174.700 0.091 0.000 1.024 119 T CA 0.384 62.528 62.100 0.073 0.000 1.234 119 T CB 0.244 69.146 68.868 0.056 0.000 0.931 119 T HN 0.261 nan 8.240 nan 0.000 0.417 120 Q N 0.000 119.855 119.800 0.091 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 120 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481