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 1twc_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKcHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLScSHIF TSDQKNKRTQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 T N 2.551 117.125 114.554 0.033 0.000 2.934 2 T HA 0.270 4.620 4.350 -0.000 0.000 0.306 2 T C 0.599 175.340 174.700 0.067 0.000 1.042 2 T CA 0.595 62.718 62.100 0.038 0.000 1.145 2 T CB 0.615 69.504 68.868 0.034 0.000 0.982 2 T HN 0.224 nan 8.240 nan 0.000 0.544 3 T N 3.630 118.195 114.554 0.019 0.000 3.150 3 T HA 0.333 4.683 4.350 -0.000 0.000 0.383 3 T C -0.129 174.527 174.700 -0.073 0.000 1.313 3 T CA -0.588 61.541 62.100 0.047 0.000 1.235 3 T CB -0.500 68.390 68.868 0.037 0.000 1.088 3 T HN 0.541 nan 8.240 nan 0.000 0.556 4 F N 3.180 123.001 119.950 -0.214 0.000 1.851 4 F HA -0.256 4.270 4.527 -0.000 0.000 0.369 4 F C 0.937 176.499 175.800 -0.398 0.000 0.894 4 F CA 0.944 58.754 58.000 -0.318 0.000 0.819 4 F CB -0.012 38.881 39.000 -0.178 0.000 0.680 4 F HN 0.396 nan 8.300 nan 0.000 0.605 5 R N 3.992 124.153 120.500 -0.565 0.000 2.750 5 R HA 0.650 4.989 4.340 -0.000 0.000 0.281 5 R C -1.236 174.701 176.300 -0.606 0.000 0.972 5 R CA -1.061 54.791 56.100 -0.412 0.000 0.912 5 R CB 1.947 32.011 30.300 -0.393 0.000 1.187 5 R HN 0.302 nan 8.270 nan 0.000 0.464 6 F N -0.236 119.678 119.950 -0.060 0.000 2.546 6 F HA 0.305 4.832 4.527 -0.000 0.000 0.320 6 F C 0.568 176.282 175.800 -0.143 0.000 1.076 6 F CA -0.860 57.098 58.000 -0.071 0.000 0.928 6 F CB 1.253 40.224 39.000 -0.048 0.000 1.189 6 F HN 0.399 nan 8.300 nan 0.000 0.465 7 C N 4.292 123.577 119.300 -0.024 0.000 2.465 7 C HA -0.009 4.451 4.460 -0.000 0.000 0.402 7 C C 2.374 177.141 174.990 -0.372 0.000 1.448 7 C CA 0.014 58.814 59.018 -0.363 0.000 1.589 7 C CB -0.528 27.114 27.740 -0.164 0.000 2.535 7 C HN 1.012 nan 8.230 nan 0.000 0.600 8 R N 2.808 122.886 120.500 -0.703 0.000 2.096 8 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 8 R C 1.325 177.517 176.300 -0.180 0.000 1.127 8 R CA 2.283 58.188 56.100 -0.324 0.000 0.968 8 R CB -0.127 30.032 30.300 -0.235 0.000 0.861 8 R HN 0.836 nan 8.270 nan 0.000 0.440 9 D N 0.264 120.548 120.400 -0.193 0.000 2.146 9 D HA -0.088 4.552 4.640 -0.000 0.000 0.209 9 D C 2.028 178.295 176.300 -0.055 0.000 0.973 9 D CA 1.485 55.443 54.000 -0.070 0.000 0.860 9 D CB -0.576 40.218 40.800 -0.010 0.000 1.015 9 D HN 0.481 nan 8.370 nan 0.000 0.465 10 C N -0.256 119.012 119.300 -0.054 0.000 2.563 10 C HA 0.243 4.703 4.460 -0.000 0.000 0.268 10 C C 1.019 176.005 174.990 -0.007 0.000 1.365 10 C CA -0.585 58.426 59.018 -0.012 0.000 1.754 10 C CB -1.167 26.587 27.740 0.023 0.000 1.932 10 C HN 0.266 nan 8.230 nan 0.000 0.536 11 N N 2.066 120.756 118.700 -0.017 0.000 2.708 11 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 11 N C -0.667 174.925 175.510 0.137 0.000 1.097 11 N CA 0.746 53.801 53.050 0.009 0.000 0.710 11 N CB -2.006 36.424 38.487 -0.095 0.000 1.032 11 N HN 0.837 nan 8.380 nan 0.000 0.551 12 N N -0.586 118.220 118.700 0.177 0.000 2.485 12 N HA 0.393 5.133 4.740 -0.000 0.000 0.280 12 N C 0.211 175.867 175.510 0.242 0.000 1.205 12 N CA -0.710 52.477 53.050 0.229 0.000 0.959 12 N CB 0.751 39.331 38.487 0.154 0.000 1.206 12 N HN 0.125 nan 8.380 nan 0.000 0.545 13 M N 1.565 121.219 119.600 0.089 0.000 2.241 13 M HA 0.255 4.735 4.480 -0.000 0.000 0.335 13 M C -1.106 174.971 176.300 -0.371 0.000 1.122 13 M CA -0.147 54.981 55.300 -0.287 0.000 1.164 13 M CB 0.514 32.902 32.600 -0.353 0.000 1.459 13 M HN 0.327 nan 8.290 nan 0.000 0.461 14 L N 3.760 124.706 121.223 -0.461 0.000 2.325 14 L HA 0.401 4.740 4.340 -0.000 0.000 0.279 14 L C -1.401 175.343 176.870 -0.210 0.000 1.054 14 L CA -0.722 54.004 54.840 -0.189 0.000 0.804 14 L CB 0.944 42.977 42.059 -0.042 0.000 1.200 14 L HN 0.625 nan 8.230 nan 0.000 0.436 15 Y N 1.761 122.188 120.300 0.210 0.000 2.468 15 Y HA 0.444 4.994 4.550 -0.000 0.000 0.342 15 Y C -2.194 173.769 175.900 0.104 0.000 1.021 15 Y CA -2.613 55.592 58.100 0.176 0.000 1.079 15 Y CB 1.435 39.929 38.460 0.056 0.000 1.226 15 Y HN 0.400 nan 8.280 nan 0.000 0.460 16 P HA 0.359 nan 4.420 nan 0.000 0.277 16 P C -1.004 176.144 177.300 -0.255 0.000 1.240 16 P CA -0.519 62.257 63.100 -0.540 0.000 0.798 16 P CB 0.841 32.234 31.700 -0.512 0.000 0.979 17 R N 0.995 121.313 120.500 -0.303 0.000 2.535 17 R HA 0.282 4.622 4.340 -0.000 0.000 0.274 17 R C -0.561 175.633 176.300 -0.176 0.000 1.090 17 R CA -0.843 55.156 56.100 -0.169 0.000 0.930 17 R CB 1.192 31.430 30.300 -0.104 0.000 1.223 17 R HN 0.602 nan 8.270 nan 0.000 0.441 18 E N 1.318 121.444 120.200 -0.123 0.000 2.283 18 E HA 0.125 4.474 4.350 -0.000 0.000 0.278 18 E C -0.734 175.819 176.600 -0.078 0.000 1.027 18 E CA -0.507 55.833 56.400 -0.101 0.000 0.843 18 E CB 1.050 30.703 29.700 -0.079 0.000 1.062 18 E HN 0.301 nan 8.360 nan 0.000 0.401 19 D N 4.083 124.441 120.400 -0.069 0.000 2.416 19 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 19 D C 0.364 176.640 176.300 -0.041 0.000 1.250 19 D CA 0.098 54.068 54.000 -0.050 0.000 0.967 19 D CB 0.540 41.313 40.800 -0.044 0.000 1.059 19 D HN 0.506 nan 8.370 nan 0.000 0.512 20 K N 1.840 122.217 120.400 -0.038 0.000 2.113 20 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 20 K C 1.621 178.205 176.600 -0.026 0.000 1.047 20 K CA 1.180 57.448 56.287 -0.032 0.000 0.928 20 K CB 0.253 32.735 32.500 -0.029 0.000 0.716 20 K HN 0.473 nan 8.250 nan 0.000 0.446 21 E N 0.042 120.228 120.200 -0.024 0.000 2.076 21 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 21 E C 1.231 177.820 176.600 -0.018 0.000 0.979 21 E CA 0.734 57.122 56.400 -0.019 0.000 0.807 21 E CB 0.161 29.851 29.700 -0.018 0.000 0.761 21 E HN 0.319 nan 8.360 nan 0.000 0.454 22 N N 0.656 119.344 118.700 -0.020 0.000 2.205 22 N HA 0.022 4.762 4.740 -0.000 0.000 0.201 22 N C -0.634 174.866 175.510 -0.018 0.000 1.128 22 N CA 0.019 53.058 53.050 -0.017 0.000 0.867 22 N CB 0.618 39.095 38.487 -0.017 0.000 0.996 22 N HN 0.070 nan 8.380 nan 0.000 0.503 23 N N 1.615 120.302 118.700 -0.023 0.000 2.699 23 N HA -0.156 4.584 4.740 -0.000 0.000 0.257 23 N C -0.882 174.612 175.510 -0.026 0.000 1.077 23 N CA 0.849 53.885 53.050 -0.024 0.000 0.702 23 N CB -0.801 37.675 38.487 -0.018 0.000 0.886 23 N HN 0.484 nan 8.380 nan 0.000 0.549 24 R N -0.373 120.106 120.500 -0.034 0.000 2.774 24 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 24 R C -0.637 175.627 176.300 -0.060 0.000 1.000 24 R CA -1.072 55.006 56.100 -0.036 0.000 0.906 24 R CB 1.187 31.470 30.300 -0.028 0.000 1.227 24 R HN 0.026 nan 8.270 nan 0.000 0.468 25 L N 2.355 123.540 121.223 -0.062 0.000 2.260 25 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 25 L C -1.087 175.705 176.870 -0.130 0.000 1.057 25 L CA 0.033 54.800 54.840 -0.121 0.000 0.811 25 L CB 0.636 42.623 42.059 -0.120 0.000 1.184 25 L HN 0.428 nan 8.230 nan 0.000 0.429 26 L N 5.144 126.243 121.223 -0.206 0.000 2.334 26 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 26 L C -0.885 175.772 176.870 -0.356 0.000 1.014 26 L CA -0.606 54.141 54.840 -0.155 0.000 0.815 26 L CB 1.595 43.591 42.059 -0.106 0.000 1.268 26 L HN 0.415 nan 8.230 nan 0.000 0.428 27 F N 1.263 121.209 119.950 -0.007 0.000 2.405 27 F HA 0.274 4.801 4.527 -0.000 0.000 0.355 27 F C 0.633 176.463 175.800 0.050 0.000 1.121 27 F CA -0.491 57.516 58.000 0.013 0.000 1.112 27 F CB 1.267 40.263 39.000 -0.006 0.000 1.126 27 F HN 0.465 nan 8.300 nan 0.000 0.481 28 E N 2.090 122.421 120.200 0.219 0.000 2.232 28 E HA 0.548 4.898 4.350 -0.000 0.000 0.264 28 E C -1.294 175.478 176.600 0.288 0.000 0.973 28 E CA -1.074 55.452 56.400 0.210 0.000 0.849 28 E CB 1.824 31.596 29.700 0.121 0.000 1.198 28 E HN 0.562 nan 8.360 nan 0.000 0.407 29 C N 1.244 120.718 119.300 0.289 0.000 2.370 29 C HA 0.426 4.886 4.460 -0.000 0.000 0.354 29 C C 0.895 176.027 174.990 0.237 0.000 1.218 29 C CA -0.560 58.626 59.018 0.280 0.000 2.154 29 C CB 0.047 27.941 27.740 0.256 0.000 2.391 29 C HN 0.886 nan 8.230 nan 0.000 0.540 30 R N 2.535 123.194 120.500 0.265 0.000 2.388 30 R HA 0.103 4.443 4.340 -0.000 0.000 0.247 30 R C 1.086 177.451 176.300 0.107 0.000 0.931 30 R CA 0.219 56.401 56.100 0.137 0.000 1.082 30 R CB 0.172 30.499 30.300 0.046 0.000 1.135 30 R HN 0.774 nan 8.270 nan 0.000 0.525 31 T N -0.621 114.009 114.554 0.126 0.000 2.964 31 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 31 T C 0.644 175.395 174.700 0.084 0.000 1.000 31 T CA 0.234 62.392 62.100 0.097 0.000 0.992 31 T CB 0.393 69.328 68.868 0.112 0.000 1.087 31 T HN 0.207 nan 8.240 nan 0.000 0.489 32 C N 0.215 119.577 119.300 0.102 0.000 2.924 32 C HA 0.659 5.119 4.460 -0.000 0.000 0.399 32 C C 1.360 176.419 174.990 0.116 0.000 1.795 32 C CA -0.687 58.394 59.018 0.105 0.000 1.685 32 C CB 1.153 28.982 27.740 0.147 0.000 2.218 32 C HN 0.215 nan 8.230 nan 0.000 0.474 33 S N -1.034 114.738 115.700 0.121 0.000 2.601 33 S HA 0.171 4.641 4.470 -0.000 0.000 0.244 33 S C -0.354 174.322 174.600 0.127 0.000 1.001 33 S CA -0.177 58.082 58.200 0.098 0.000 0.984 33 S CB -0.489 62.748 63.200 0.061 0.000 0.842 33 S HN 0.634 nan 8.310 nan 0.000 0.474 34 Y N 3.265 123.597 120.300 0.053 0.000 2.480 34 Y HA 0.369 4.919 4.550 -0.000 0.000 0.338 34 Y C -0.050 175.889 175.900 0.066 0.000 1.220 34 Y CA -0.048 58.086 58.100 0.057 0.000 1.430 34 Y CB 0.512 39.010 38.460 0.063 0.000 1.311 34 Y HN 0.106 nan 8.280 nan 0.000 0.575 35 V N 2.638 122.200 119.914 -0.587 0.000 3.147 35 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 35 V C -1.409 174.332 176.094 -0.587 0.000 1.209 35 V CA -0.976 61.095 62.300 -0.382 0.000 1.023 35 V CB 1.766 33.494 31.823 -0.158 0.000 1.059 35 V HN 0.902 nan 8.190 nan 0.000 0.435 36 E N 0.768 120.848 120.200 -0.200 0.000 2.412 36 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 36 E C -1.144 175.492 176.600 0.060 0.000 0.984 36 E CA -0.979 55.379 56.400 -0.070 0.000 0.788 36 E CB 2.315 32.024 29.700 0.014 0.000 1.277 36 E HN 0.937 nan 8.360 nan 0.000 0.455 37 E N 1.168 121.397 120.200 0.048 0.000 2.374 37 E HA 0.504 4.854 4.350 -0.000 0.000 0.260 37 E C -0.525 176.160 176.600 0.143 0.000 1.101 37 E CA -0.876 55.560 56.400 0.060 0.000 0.907 37 E CB 0.979 30.700 29.700 0.035 0.000 1.014 37 E HN 0.545 nan 8.360 nan 0.000 0.427 38 A N 1.643 124.556 122.820 0.156 0.000 2.331 38 A HA 0.427 4.747 4.320 -0.000 0.000 0.283 38 A C 1.076 178.746 177.584 0.143 0.000 1.142 38 A CA 0.025 52.219 52.037 0.261 0.000 0.812 38 A CB 0.884 20.050 19.000 0.277 0.000 1.074 38 A HN 0.803 nan 8.150 nan 0.000 0.497 39 G N 1.244 110.117 108.800 0.122 0.000 2.433 39 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 39 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 39 G C 0.992 175.934 174.900 0.070 0.000 1.186 39 G CA 1.489 46.633 45.100 0.073 0.000 0.779 39 G HN 1.383 nan 8.290 nan 0.000 0.543 40 S N -0.504 115.248 115.700 0.087 0.000 2.751 40 S HA 0.648 5.118 4.470 -0.000 0.000 0.310 40 S C -2.019 172.637 174.600 0.094 0.000 1.128 40 S CA -0.669 57.577 58.200 0.076 0.000 0.931 40 S CB 2.261 65.496 63.200 0.058 0.000 1.177 40 S HN 0.001 nan 8.310 nan 0.000 0.530 41 P HA 0.266 nan 4.420 nan 0.000 0.257 41 P C 0.071 177.411 177.300 0.068 0.000 1.241 41 P CA -0.133 63.001 63.100 0.057 0.000 0.816 41 P CB -0.107 31.614 31.700 0.035 0.000 1.150 42 L N 1.291 122.559 121.223 0.076 0.000 2.565 42 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 42 L C 1.079 178.018 176.870 0.115 0.000 1.137 42 L CA 0.405 55.296 54.840 0.084 0.000 0.915 42 L CB 0.130 42.228 42.059 0.066 0.000 1.232 42 L HN -0.268 nan 8.230 nan 0.000 0.473 43 V N 5.934 125.928 119.914 0.132 0.000 3.590 43 V HA 0.139 4.259 4.120 -0.000 0.000 0.265 43 V C -0.415 175.800 176.094 0.202 0.000 1.239 43 V CA 0.058 62.456 62.300 0.163 0.000 1.117 43 V CB -0.634 31.264 31.823 0.125 0.000 0.818 43 V HN 0.775 nan 8.190 nan 0.000 0.451 44 Y N 0.163 120.485 120.300 0.035 0.000 2.424 44 Y HA 0.668 5.218 4.550 -0.000 0.000 0.323 44 Y C -0.839 175.093 175.900 0.054 0.000 1.174 44 Y CA -1.218 56.904 58.100 0.038 0.000 1.060 44 Y CB 1.199 39.681 38.460 0.037 0.000 1.314 44 Y HN 0.048 nan 8.280 nan 0.000 0.439 45 R N 3.521 123.830 120.500 -0.318 0.000 2.628 45 R HA 0.468 4.808 4.340 -0.000 0.000 0.288 45 R C -2.287 173.615 176.300 -0.663 0.000 0.980 45 R CA -0.672 55.179 56.100 -0.415 0.000 0.891 45 R CB 0.951 31.153 30.300 -0.163 0.000 1.188 45 R HN 0.706 nan 8.270 nan 0.000 0.450 46 H N 2.432 121.181 119.070 -0.535 0.000 2.991 46 H HA 0.325 4.881 4.556 -0.000 0.000 0.304 46 H C -1.191 174.054 175.328 -0.139 0.000 1.040 46 H CA -0.719 55.129 56.048 -0.333 0.000 1.410 46 H CB 0.807 30.431 29.762 -0.230 0.000 1.529 46 H HN 0.660 nan 8.280 nan 0.000 0.509 47 E N 6.397 126.654 120.200 0.096 0.000 2.070 47 E HA 0.083 4.433 4.350 -0.000 0.000 0.282 47 E C 1.042 177.611 176.600 -0.052 0.000 1.104 47 E CA -0.235 56.159 56.400 -0.010 0.000 0.876 47 E CB 1.284 30.988 29.700 0.007 0.000 1.055 47 E HN 0.653 nan 8.360 nan 0.000 0.401 48 L N 2.639 123.746 121.223 -0.194 0.000 2.093 48 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 48 L C 0.918 177.767 176.870 -0.036 0.000 1.085 48 L CA 0.806 55.568 54.840 -0.129 0.000 0.755 48 L CB -0.066 41.894 42.059 -0.164 0.000 0.904 48 L HN 0.547 nan 8.230 nan 0.000 0.435 49 I N 0.530 121.084 120.570 -0.026 0.000 2.428 49 I HA 0.209 4.379 4.170 -0.000 0.000 0.279 49 I C -0.019 176.106 176.117 0.012 0.000 1.040 49 I CA 0.323 61.624 61.300 0.001 0.000 1.171 49 I CB 1.192 39.191 38.000 -0.001 0.000 1.312 49 I HN -0.084 nan 8.210 nan 0.000 0.470 50 T N 4.130 118.697 114.554 0.023 0.000 2.918 50 T HA 0.392 4.742 4.350 -0.000 0.000 0.286 50 T C 0.812 175.532 174.700 0.033 0.000 1.026 50 T CA -0.365 61.751 62.100 0.025 0.000 1.031 50 T CB 1.026 69.910 68.868 0.027 0.000 1.046 50 T HN 0.526 nan 8.240 nan 0.000 0.479 51 N N 2.247 120.968 118.700 0.035 0.000 2.236 51 N HA 0.225 4.965 4.740 -0.000 0.000 0.196 51 N C -0.127 175.402 175.510 0.031 0.000 1.114 51 N CA -0.178 52.900 53.050 0.047 0.000 0.859 51 N CB 0.162 38.692 38.487 0.071 0.000 0.982 51 N HN 0.478 nan 8.380 nan 0.000 0.493 52 I N 0.818 121.400 120.570 0.020 0.000 2.587 52 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 52 I C 1.520 177.636 176.117 -0.003 0.000 1.134 52 I CA 0.632 61.938 61.300 0.010 0.000 1.410 52 I CB -0.455 37.549 38.000 0.007 0.000 1.392 52 I HN 0.393 nan 8.210 nan 0.000 0.545 53 G N 4.853 113.644 108.800 -0.015 0.000 2.179 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 53 G C 0.844 175.698 174.900 -0.077 0.000 0.990 53 G CA 0.101 45.177 45.100 -0.039 0.000 0.646 53 G HN 0.594 nan 8.290 nan 0.000 0.517 54 E N -0.392 119.744 120.200 -0.108 0.000 2.110 54 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 54 E C 2.010 178.402 176.600 -0.347 0.000 0.988 54 E CA 1.456 57.700 56.400 -0.260 0.000 0.804 54 E CB -0.022 29.474 29.700 -0.339 0.000 0.745 54 E HN 0.376 nan 8.360 nan 0.000 0.458 55 T N 0.140 114.564 114.554 -0.217 0.000 3.069 55 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 55 T C 0.030 174.682 174.700 -0.080 0.000 1.053 55 T CA -0.003 62.020 62.100 -0.129 0.000 0.964 55 T CB 0.269 69.085 68.868 -0.087 0.000 1.005 55 T HN 0.129 nan 8.240 nan 0.000 0.532 56 A N 0.306 123.061 122.820 -0.108 0.000 2.540 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 56 A C 1.582 179.049 177.584 -0.194 0.000 1.061 56 A CA 0.591 52.557 52.037 -0.119 0.000 0.758 56 A CB -0.544 18.396 19.000 -0.100 0.000 0.991 56 A HN 0.803 nan 8.150 nan 0.000 0.502 57 G N 0.684 109.379 108.800 -0.175 0.000 2.176 57 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.232 57 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.232 57 G C 0.109 174.895 174.900 -0.190 0.000 0.986 57 G CA 0.016 44.983 45.100 -0.222 0.000 0.643 57 G HN 1.370 nan 8.290 nan 0.000 0.522 58 V N 0.900 120.749 119.914 -0.107 0.000 2.406 58 V HA 0.678 4.798 4.120 -0.000 0.000 0.272 58 V C 0.240 176.317 176.094 -0.028 0.000 1.043 58 V CA -0.295 61.978 62.300 -0.045 0.000 0.915 58 V CB 1.518 33.368 31.823 0.045 0.000 0.988 58 V HN 0.309 nan 8.190 nan 0.000 0.466 59 V N 4.272 124.170 119.914 -0.026 0.000 3.012 59 V HA 0.244 4.364 4.120 -0.000 0.000 0.307 59 V C 0.686 176.776 176.094 -0.006 0.000 1.166 59 V CA -0.457 61.830 62.300 -0.023 0.000 0.974 59 V CB 2.321 34.114 31.823 -0.049 0.000 1.040 59 V HN 0.815 nan 8.190 nan 0.000 0.428 60 Q N 1.901 121.701 119.800 -0.000 0.000 2.217 60 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 60 Q C 0.918 176.923 176.000 0.007 0.000 0.988 60 Q CA 2.476 58.285 55.803 0.009 0.000 0.878 60 Q CB -0.136 28.607 28.738 0.007 0.000 0.909 60 Q HN 0.801 nan 8.270 nan 0.000 0.424 61 D N -1.001 119.397 120.400 -0.004 0.000 2.370 61 D HA 0.075 4.715 4.640 -0.000 0.000 0.230 61 D C 0.785 177.078 176.300 -0.011 0.000 1.143 61 D CA -0.049 53.947 54.000 -0.007 0.000 0.834 61 D CB -0.047 40.745 40.800 -0.014 0.000 0.944 61 D HN 0.279 nan 8.370 nan 0.000 0.504 62 I N 0.068 120.634 120.570 -0.008 0.000 2.567 62 I HA -0.061 4.109 4.170 -0.000 0.000 0.257 62 I C 2.012 178.128 176.117 -0.002 0.000 1.184 62 I CA 1.101 62.391 61.300 -0.017 0.000 1.451 62 I CB 0.063 38.059 38.000 -0.006 0.000 1.089 62 I HN 0.095 nan 8.210 nan 0.000 0.441 63 G N -1.042 107.767 108.800 0.014 0.000 2.777 63 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.211 63 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.211 63 G C 1.480 176.385 174.900 0.008 0.000 1.149 63 G CA 0.559 45.672 45.100 0.021 0.000 0.785 63 G HN 0.518 nan 8.290 nan 0.000 0.536 64 S N -0.035 115.664 115.700 -0.001 0.000 2.603 64 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 64 S C 0.457 175.045 174.600 -0.019 0.000 0.967 64 S CA -0.075 58.120 58.200 -0.008 0.000 0.920 64 S CB 0.214 63.409 63.200 -0.008 0.000 0.773 64 S HN 0.181 nan 8.310 nan 0.000 0.529 65 D N 3.206 123.589 120.400 -0.028 0.000 2.393 65 D HA 0.245 4.885 4.640 -0.000 0.000 0.232 65 D C -1.430 174.843 176.300 -0.045 0.000 1.192 65 D CA -2.392 51.581 54.000 -0.045 0.000 0.882 65 D CB 1.429 42.188 40.800 -0.067 0.000 1.038 65 D HN 0.066 nan 8.370 nan 0.000 0.499 66 P HA -0.111 nan 4.420 nan 0.000 0.225 66 P C 1.054 178.325 177.300 -0.049 0.000 1.148 66 P CA 0.892 63.971 63.100 -0.036 0.000 0.779 66 P CB -0.134 31.548 31.700 -0.029 0.000 0.780 67 T N -3.573 110.945 114.554 -0.060 0.000 3.160 67 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 67 T C 0.735 175.373 174.700 -0.103 0.000 1.147 67 T CA 0.026 62.082 62.100 -0.074 0.000 1.064 67 T CB -0.621 68.204 68.868 -0.073 0.000 0.949 67 T HN -0.021 nan 8.240 nan 0.000 0.526 68 L N 2.858 124.014 121.223 -0.111 0.000 2.307 68 L HA 0.469 4.809 4.340 -0.000 0.000 0.282 68 L C -1.965 174.769 176.870 -0.228 0.000 1.051 68 L CA -2.724 52.020 54.840 -0.160 0.000 0.804 68 L CB 1.357 43.351 42.059 -0.109 0.000 1.197 68 L HN 0.039 nan 8.230 nan 0.000 0.431 69 P HA 0.199 nan 4.420 nan 0.000 0.272 69 P C -1.248 175.825 177.300 -0.378 0.000 1.230 69 P CA -0.400 62.411 63.100 -0.483 0.000 0.788 69 P CB 0.783 31.960 31.700 -0.870 0.000 0.949 70 R N 0.482 120.944 120.500 -0.063 0.000 2.711 70 R HA 0.608 4.948 4.340 -0.000 0.000 0.284 70 R C 0.139 176.649 176.300 0.350 0.000 0.968 70 R CA -0.663 55.533 56.100 0.160 0.000 0.924 70 R CB 1.842 32.203 30.300 0.102 0.000 1.162 70 R HN 0.654 nan 8.270 nan 0.000 0.465 71 S N -0.714 115.231 115.700 0.409 0.000 2.709 71 S HA 0.240 4.710 4.470 -0.000 0.000 0.302 71 S C -0.005 174.714 174.600 0.198 0.000 1.127 71 S CA -0.826 57.557 58.200 0.305 0.000 0.905 71 S CB 1.795 65.174 63.200 0.298 0.000 1.151 71 S HN 0.684 nan 8.310 nan 0.000 0.510 72 D N -0.429 120.046 120.400 0.126 0.000 2.395 72 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 72 D C 0.321 176.652 176.300 0.053 0.000 1.146 72 D CA -0.441 53.610 54.000 0.085 0.000 0.830 72 D CB -0.255 40.583 40.800 0.063 0.000 0.958 72 D HN 0.382 nan 8.370 nan 0.000 0.501 73 R N 0.605 121.122 120.500 0.029 0.000 2.827 73 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 73 R C 0.444 176.766 176.300 0.037 0.000 1.048 73 R CA 0.075 56.155 56.100 -0.034 0.000 1.173 73 R CB 0.722 30.901 30.300 -0.201 0.000 1.070 73 R HN 0.302 nan 8.270 nan 0.000 0.498 74 E N 0.872 121.054 120.200 -0.030 0.000 2.207 74 E HA 0.254 4.604 4.350 -0.000 0.000 0.270 74 E C -0.871 175.585 176.600 -0.240 0.000 0.927 74 E CA -0.939 55.427 56.400 -0.056 0.000 0.799 74 E CB 1.063 30.734 29.700 -0.049 0.000 1.172 74 E HN 0.673 nan 8.360 nan 0.000 0.404 75 C N 2.328 121.443 119.300 -0.308 0.000 2.351 75 C HA 0.491 4.951 4.460 -0.000 0.000 0.359 75 C C -1.278 173.367 174.990 -0.575 0.000 1.193 75 C CA -1.613 56.935 59.018 -0.784 0.000 2.270 75 C CB 0.579 27.936 27.740 -0.639 0.000 2.369 75 C HN 0.719 nan 8.230 nan 0.000 0.553 76 P HA -0.191 nan 4.420 nan 0.000 0.218 76 P C 1.531 178.576 177.300 -0.426 0.000 1.150 76 P CA 1.901 64.790 63.100 -0.351 0.000 0.841 76 P CB 0.149 31.701 31.700 -0.246 0.000 0.784 77 K N -1.392 118.709 120.400 -0.500 0.000 2.102 77 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 77 K C 1.886 178.162 176.600 -0.540 0.000 1.031 77 K CA 1.382 57.392 56.287 -0.462 0.000 0.962 77 K CB -0.309 31.962 32.500 -0.382 0.000 0.811 77 K HN 0.183 nan 8.250 nan 0.000 0.453 78 c N 0.558 118.913 118.600 -0.408 0.000 2.539 78 c HA 0.219 4.789 4.570 -0.000 0.000 0.268 78 c C 0.541 174.411 174.090 -0.366 0.000 1.395 78 c CA -0.358 55.805 56.329 -0.276 0.000 1.757 78 c CB -1.268 41.185 42.510 -0.095 0.000 1.851 78 c HN 0.581 nan 8.230 nan 0.000 0.545 79 H N -0.191 118.834 119.070 -0.075 0.000 3.100 79 H HA -0.194 4.362 4.556 -0.000 0.000 0.271 79 H C 0.812 176.118 175.328 -0.036 0.000 1.116 79 H CA 1.251 57.258 56.048 -0.070 0.000 1.177 79 H CB -1.911 27.812 29.762 -0.065 0.000 1.294 79 H HN 0.600 nan 8.280 nan 0.000 0.334 80 S N 0.365 116.056 115.700 -0.016 0.000 2.566 80 S HA 0.200 4.670 4.470 -0.000 0.000 0.280 80 S C 1.274 175.902 174.600 0.046 0.000 1.343 80 S CA -0.165 58.050 58.200 0.025 0.000 1.036 80 S CB 0.488 63.707 63.200 0.032 0.000 0.866 80 S HN 0.510 nan 8.310 nan 0.000 0.526 81 R N 2.204 122.742 120.500 0.063 0.000 2.748 81 R HA 0.319 4.659 4.340 -0.000 0.000 0.395 81 R C -0.687 175.675 176.300 0.103 0.000 1.128 81 R CA -0.338 55.812 56.100 0.083 0.000 1.042 81 R CB 0.454 30.791 30.300 0.060 0.000 1.392 81 R HN 0.431 nan 8.270 nan 0.000 0.582 82 E N 2.403 122.671 120.200 0.114 0.000 2.121 82 E HA 0.222 4.572 4.350 -0.000 0.000 0.255 82 E C -0.906 175.792 176.600 0.164 0.000 0.906 82 E CA -0.367 56.104 56.400 0.120 0.000 0.745 82 E CB 0.954 30.708 29.700 0.089 0.000 1.155 82 E HN 0.291 nan 8.360 nan 0.000 0.424 83 N N 1.303 120.125 118.700 0.204 0.000 2.362 83 N HA 0.404 5.144 4.740 -0.000 0.000 0.299 83 N C -0.662 174.977 175.510 0.216 0.000 1.170 83 N CA -0.618 52.580 53.050 0.247 0.000 0.825 83 N CB 2.354 41.058 38.487 0.362 0.000 1.299 83 N HN 0.081 nan 8.380 nan 0.000 0.502 84 V N 1.121 121.147 119.914 0.187 0.000 2.815 84 V HA 0.706 4.826 4.120 -0.000 0.000 0.314 84 V C -1.241 174.943 176.094 0.150 0.000 1.064 84 V CA -0.628 61.757 62.300 0.141 0.000 0.952 84 V CB 1.347 33.232 31.823 0.103 0.000 1.020 84 V HN 0.686 nan 8.190 nan 0.000 0.439 85 F N 3.806 123.692 119.950 -0.107 0.000 2.613 85 F HA 0.931 5.458 4.527 -0.000 0.000 0.310 85 F C -1.295 174.400 175.800 -0.175 0.000 1.085 85 F CA -1.481 56.248 58.000 -0.452 0.000 0.945 85 F CB 1.693 40.127 39.000 -0.944 0.000 1.298 85 F HN 0.454 nan 8.300 nan 0.000 0.455 86 F N -1.073 118.835 119.950 -0.069 0.000 2.668 86 F HA 0.576 5.103 4.527 -0.000 0.000 0.309 86 F C -0.933 174.900 175.800 0.056 0.000 1.117 86 F CA -1.392 56.576 58.000 -0.054 0.000 0.951 86 F CB 1.203 40.151 39.000 -0.086 0.000 1.323 86 F HN 0.670 nan 8.300 nan 0.000 0.451 87 Q N 0.535 120.508 119.800 0.288 0.000 2.471 87 Q HA 0.268 4.608 4.340 -0.000 0.000 0.223 87 Q C 0.090 176.318 176.000 0.381 0.000 1.045 87 Q CA -0.626 55.339 55.803 0.269 0.000 0.956 87 Q CB 1.148 29.984 28.738 0.164 0.000 1.249 87 Q HN 0.775 nan 8.270 nan 0.000 0.549 88 S N 0.457 116.367 115.700 0.350 0.000 2.563 88 S HA -0.085 4.384 4.470 -0.000 0.000 0.294 88 S C 0.655 175.317 174.600 0.103 0.000 1.279 88 S CA 0.003 58.322 58.200 0.198 0.000 1.069 88 S CB 0.375 63.690 63.200 0.191 0.000 0.828 88 S HN 0.464 nan 8.310 nan 0.000 0.497 89 Q N 2.602 122.412 119.800 0.016 0.000 2.356 89 Q HA 0.135 4.475 4.340 -0.000 0.000 0.205 89 Q C 0.455 176.437 176.000 -0.031 0.000 0.901 89 Q CA 0.277 56.063 55.803 -0.028 0.000 0.938 89 Q CB 0.105 28.779 28.738 -0.106 0.000 1.081 89 Q HN 0.757 nan 8.270 nan 0.000 0.517 90 Q N 0.784 120.573 119.800 -0.018 0.000 2.524 90 Q HA 0.088 4.428 4.340 -0.000 0.000 0.246 90 Q C 0.042 176.046 176.000 0.007 0.000 1.063 90 Q CA 0.433 56.234 55.803 -0.005 0.000 0.945 90 Q CB 0.634 29.379 28.738 0.012 0.000 1.292 90 Q HN -0.193 nan 8.270 nan 0.000 0.518 91 R N 2.023 122.527 120.500 0.006 0.000 2.585 91 R HA 0.356 4.696 4.340 -0.000 0.000 0.278 91 R C -0.872 175.436 176.300 0.012 0.000 1.663 91 R CA -0.201 55.903 56.100 0.007 0.000 1.592 91 R CB 0.598 30.896 30.300 -0.003 0.000 1.200 91 R HN 0.528 nan 8.270 nan 0.000 0.611 92 R N 0.154 120.667 120.500 0.021 0.000 2.854 92 R HA 0.355 4.695 4.340 -0.000 0.000 0.271 92 R C 0.799 177.114 176.300 0.025 0.000 0.996 92 R CA -0.611 55.504 56.100 0.024 0.000 0.961 92 R CB 1.842 32.158 30.300 0.028 0.000 1.182 92 R HN 0.142 nan 8.270 nan 0.000 0.479 93 K N 0.377 120.790 120.400 0.022 0.000 2.217 93 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 93 K C 0.307 176.921 176.600 0.024 0.000 1.051 93 K CA 1.706 58.006 56.287 0.021 0.000 0.952 93 K CB 0.120 32.630 32.500 0.018 0.000 0.736 93 K HN 0.592 nan 8.250 nan 0.000 0.453 94 D N -0.789 119.628 120.400 0.027 0.000 2.440 94 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 94 D C -0.059 176.263 176.300 0.036 0.000 1.150 94 D CA -0.348 53.670 54.000 0.029 0.000 0.832 94 D CB 0.400 41.215 40.800 0.025 0.000 0.992 94 D HN -0.268 nan 8.370 nan 0.000 0.502 95 T N 0.889 115.469 114.554 0.043 0.000 2.932 95 T HA 0.223 4.573 4.350 -0.000 0.000 0.312 95 T C 0.630 175.364 174.700 0.057 0.000 1.071 95 T CA -0.103 62.032 62.100 0.059 0.000 1.128 95 T CB 0.717 69.622 68.868 0.063 0.000 0.984 95 T HN 0.403 nan 8.240 nan 0.000 0.549 96 S N 3.278 119.020 115.700 0.070 0.000 2.634 96 S HA 0.296 4.766 4.470 -0.000 0.000 0.261 96 S C 0.841 175.474 174.600 0.056 0.000 1.271 96 S CA -0.732 57.501 58.200 0.055 0.000 0.985 96 S CB 0.449 63.678 63.200 0.049 0.000 0.968 96 S HN 0.693 nan 8.310 nan 0.000 0.568 97 M N 1.426 121.045 119.600 0.031 0.000 2.637 97 M HA 0.254 4.733 4.480 -0.000 0.000 0.286 97 M C 0.098 176.395 176.300 -0.005 0.000 1.246 97 M CA -0.245 55.071 55.300 0.027 0.000 0.978 97 M CB 0.453 33.065 32.600 0.020 0.000 1.417 97 M HN 0.556 nan 8.290 nan 0.000 0.487 98 V N 1.822 121.723 119.914 -0.022 0.000 2.999 98 V HA 0.149 4.269 4.120 -0.000 0.000 0.307 98 V C 0.056 175.999 176.094 -0.252 0.000 1.084 98 V CA 0.058 62.275 62.300 -0.138 0.000 1.155 98 V CB 0.745 32.458 31.823 -0.183 0.000 0.975 98 V HN 0.331 nan 8.190 nan 0.000 0.490 99 L N 5.602 126.595 121.223 -0.383 0.000 2.360 99 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 99 L C -1.042 175.261 176.870 -0.945 0.000 1.057 99 L CA -0.404 54.113 54.840 -0.537 0.000 0.803 99 L CB 1.471 43.146 42.059 -0.640 0.000 1.207 99 L HN 0.514 nan 8.230 nan 0.000 0.445 100 F N 1.015 120.433 119.950 -0.888 0.000 2.493 100 F HA 0.495 5.022 4.527 -0.000 0.000 0.329 100 F C -0.286 174.717 175.800 -1.328 0.000 1.126 100 F CA -0.411 56.976 58.000 -1.022 0.000 0.937 100 F CB 1.384 39.715 39.000 -1.115 0.000 1.146 100 F HN 0.087 nan 8.300 nan 0.000 0.442 101 F N 2.038 121.485 119.950 -0.838 0.000 2.458 101 F HA 0.732 5.259 4.527 -0.000 0.000 0.330 101 F C -0.329 175.102 175.800 -0.614 0.000 1.082 101 F CA -1.161 56.330 58.000 -0.849 0.000 0.995 101 F CB 1.794 39.830 39.000 -1.607 0.000 1.170 101 F HN -0.003 nan 8.300 nan 0.000 0.478 102 V N 2.165 122.030 119.914 -0.082 0.000 2.443 102 V HA 0.179 4.299 4.120 -0.000 0.000 0.293 102 V C -0.533 175.659 176.094 0.164 0.000 1.021 102 V CA -1.112 61.222 62.300 0.057 0.000 0.848 102 V CB 1.578 33.481 31.823 0.132 0.000 0.998 102 V HN 0.968 nan 8.190 nan 0.000 0.424 103 C N 6.011 125.469 119.300 0.264 0.000 2.648 103 C HA 0.301 4.761 4.460 -0.000 0.000 0.415 103 C C 1.637 176.735 174.990 0.179 0.000 1.366 103 C CA -0.020 59.166 59.018 0.280 0.000 1.756 103 C CB -0.868 27.057 27.740 0.308 0.000 2.549 103 C HN 0.939 nan 8.230 nan 0.000 0.597 104 L N 4.622 125.933 121.223 0.147 0.000 2.585 104 L HA 0.064 4.404 4.340 -0.000 0.000 0.226 104 L C 2.159 179.081 176.870 0.087 0.000 1.113 104 L CA 0.412 55.315 54.840 0.106 0.000 0.876 104 L CB -0.062 42.054 42.059 0.095 0.000 1.072 104 L HN 0.816 nan 8.230 nan 0.000 0.468 105 S N -0.547 115.205 115.700 0.088 0.000 2.441 105 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 105 S C 1.594 176.231 174.600 0.062 0.000 1.043 105 S CA 0.693 58.932 58.200 0.064 0.000 0.948 105 S CB 0.076 63.306 63.200 0.049 0.000 0.810 105 S HN 0.674 nan 8.310 nan 0.000 0.504 106 c N 1.152 119.800 118.600 0.081 0.000 3.491 106 c HA 0.554 5.124 4.570 -0.000 0.000 0.298 106 c C 1.183 175.343 174.090 0.117 0.000 1.424 106 c CA -0.174 56.202 56.329 0.079 0.000 1.772 106 c CB -0.597 41.949 42.510 0.061 0.000 2.447 106 c HN 0.642 nan 8.230 nan 0.000 0.670 107 S N -0.318 115.464 115.700 0.137 0.000 3.476 107 S HA -0.326 4.144 4.470 -0.000 0.000 0.309 107 S C -0.151 174.559 174.600 0.184 0.000 1.222 107 S CA 1.362 59.650 58.200 0.145 0.000 0.922 107 S CB -3.105 60.158 63.200 0.106 0.000 1.023 107 S HN 1.189 nan 8.310 nan 0.000 0.591 108 H N 0.899 120.058 119.070 0.147 0.000 2.652 108 H HA 0.660 5.216 4.556 -0.000 0.000 0.349 108 H C 0.097 175.593 175.328 0.281 0.000 1.099 108 H CA -0.046 56.114 56.048 0.186 0.000 1.417 108 H CB 0.286 30.129 29.762 0.136 0.000 1.457 108 H HN 0.348 nan 8.280 nan 0.000 0.568 109 I N 6.585 126.935 120.570 -0.366 0.000 2.392 109 I HA 0.258 4.428 4.170 -0.000 0.000 0.295 109 I C -0.726 175.193 176.117 -0.331 0.000 0.985 109 I CA -0.216 60.919 61.300 -0.274 0.000 1.221 109 I CB 0.518 38.394 38.000 -0.207 0.000 1.366 109 I HN 0.559 nan 8.210 nan 0.000 0.467 110 F N 1.621 121.383 119.950 -0.313 0.000 2.662 110 F HA 0.850 5.377 4.527 -0.000 0.000 0.312 110 F C -0.594 175.190 175.800 -0.026 0.000 1.113 110 F CA -0.813 57.122 58.000 -0.108 0.000 0.951 110 F CB 1.227 40.211 39.000 -0.027 0.000 1.344 110 F HN 0.241 nan 8.300 nan 0.000 0.462 111 T N -0.097 114.549 114.554 0.152 0.000 2.918 111 T HA 0.305 4.655 4.350 -0.000 0.000 0.286 111 T C 0.615 175.352 174.700 0.062 0.000 1.026 111 T CA -0.225 61.832 62.100 -0.072 0.000 1.031 111 T CB 1.557 70.371 68.868 -0.090 0.000 1.046 111 T HN 0.816 nan 8.240 nan 0.000 0.479 112 S N -0.085 115.639 115.700 0.041 0.000 2.660 112 S HA 0.002 4.472 4.470 -0.000 0.000 0.223 112 S C 0.342 174.923 174.600 -0.032 0.000 0.963 112 S CA -0.199 58.022 58.200 0.035 0.000 0.932 112 S CB -0.383 62.858 63.200 0.069 0.000 0.775 112 S HN 0.633 nan 8.310 nan 0.000 0.531 113 D N 2.202 122.567 120.400 -0.059 0.000 2.344 113 D HA 0.148 4.788 4.640 -0.000 0.000 0.253 113 D C 0.860 177.159 176.300 -0.001 0.000 1.255 113 D CA 0.033 54.007 54.000 -0.043 0.000 0.894 113 D CB 0.718 41.493 40.800 -0.041 0.000 1.067 113 D HN 0.374 nan 8.370 nan 0.000 0.492 114 Q N 2.264 122.062 119.800 -0.004 0.000 2.488 114 Q HA -0.037 4.303 4.340 -0.000 0.000 0.211 114 Q C 0.319 176.324 176.000 0.008 0.000 0.967 114 Q CA 0.722 56.527 55.803 0.004 0.000 0.926 114 Q CB 0.377 29.114 28.738 -0.002 0.000 0.992 114 Q HN 0.342 nan 8.270 nan 0.000 0.506 115 K N 1.145 121.551 120.400 0.010 0.000 2.965 115 K HA 0.144 4.464 4.320 -0.000 0.000 0.216 115 K C -0.617 175.995 176.600 0.021 0.000 1.164 115 K CA -0.197 56.098 56.287 0.013 0.000 1.153 115 K CB -0.137 32.370 32.500 0.013 0.000 1.045 115 K HN 0.129 nan 8.250 nan 0.000 0.460 116 N N 1.790 120.506 118.700 0.027 0.000 2.416 116 N HA -0.041 4.699 4.740 -0.000 0.000 0.271 116 N C 0.560 176.081 175.510 0.018 0.000 1.245 116 N CA -0.004 53.068 53.050 0.037 0.000 0.940 116 N CB 0.557 39.079 38.487 0.057 0.000 1.175 116 N HN 0.104 nan 8.380 nan 0.000 0.483 117 K N 1.772 122.180 120.400 0.013 0.000 2.186 117 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 117 K C 0.093 176.674 176.600 -0.033 0.000 1.052 117 K CA 0.383 56.669 56.287 -0.002 0.000 0.965 117 K CB 0.273 32.776 32.500 0.005 0.000 0.746 117 K HN 0.463 nan 8.250 nan 0.000 0.457 118 R N 1.781 122.247 120.500 -0.057 0.000 2.501 118 R HA -0.063 4.277 4.340 -0.000 0.000 0.319 118 R C 0.698 176.861 176.300 -0.229 0.000 0.913 118 R CA 0.537 56.532 56.100 -0.176 0.000 1.104 118 R CB -0.202 29.934 30.300 -0.273 0.000 0.901 118 R HN 0.331 nan 8.270 nan 0.000 0.407 119 T N 1.263 115.708 114.554 -0.181 0.000 2.732 119 T HA -0.172 4.178 4.350 -0.000 0.000 0.261 119 T C 1.645 176.230 174.700 -0.191 0.000 1.040 119 T CA 0.984 63.005 62.100 -0.131 0.000 1.145 119 T CB 0.062 68.896 68.868 -0.057 0.000 0.866 119 T HN 0.449 nan 8.240 nan 0.000 0.427 120 Q N -0.494 119.161 119.800 -0.241 0.000 2.103 120 Q HA 0.455 4.795 4.340 -0.000 0.000 0.193 120 Q C -0.447 175.510 176.000 -0.071 0.000 0.986 120 Q CA 0.123 55.857 55.803 -0.114 0.000 0.834 120 Q CB 0.310 29.038 28.738 -0.017 0.000 0.915 120 Q HN 0.489 nan 8.270 nan 0.000 0.483 121 F N 0.000 119.995 119.950 0.075 0.000 2.286 121 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 121 F CA 0.000 58.034 58.000 0.056 0.000 1.383 121 F CB 0.000 39.048 39.000 0.080 0.000 1.145 121 F HN 0.000 nan 8.300 nan 0.000 0.574