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 3hov_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 0.000 174.755 174.700 0.092 0.000 1.109 2 T CA 0.000 62.148 62.100 0.080 0.000 1.349 2 T CB 0.000 68.921 68.868 0.089 0.000 0.612 3 T N 3.779 118.371 114.554 0.063 0.000 2.525 3 T HA 0.176 4.526 4.350 -0.000 0.000 0.239 3 T C 0.044 174.751 174.700 0.012 0.000 1.047 3 T CA 0.809 62.922 62.100 0.022 0.000 1.215 3 T CB -0.786 68.065 68.868 -0.028 0.000 1.025 3 T HN 0.475 nan 8.240 nan 0.000 0.487 4 F N 3.246 123.069 119.950 -0.211 0.000 2.518 4 F HA 0.837 5.364 4.527 -0.000 0.000 0.338 4 F C 0.274 175.786 175.800 -0.480 0.000 1.065 4 F CA -1.650 56.144 58.000 -0.342 0.000 1.012 4 F CB 1.356 40.101 39.000 -0.424 0.000 1.297 4 F HN 0.498 nan 8.300 nan 0.000 0.489 5 R N 0.418 120.553 120.500 -0.608 0.000 2.869 5 R HA 0.684 5.024 4.340 -0.000 0.000 0.263 5 R C -1.996 173.833 176.300 -0.785 0.000 1.066 5 R CA -0.873 54.695 56.100 -0.887 0.000 0.960 5 R CB 1.474 31.546 30.300 -0.380 0.000 1.221 5 R HN 0.677 nan 8.270 nan 0.000 0.474 6 F N -0.105 119.747 119.950 -0.164 0.000 2.557 6 F HA 0.543 5.070 4.527 -0.000 0.000 0.336 6 F C 0.831 176.502 175.800 -0.215 0.000 1.058 6 F CA -1.044 56.876 58.000 -0.133 0.000 0.988 6 F CB 1.082 40.001 39.000 -0.134 0.000 1.275 6 F HN 0.684 nan 8.300 nan 0.000 0.488 7 C N 0.917 120.154 119.300 -0.105 0.000 2.520 7 C HA 0.622 5.082 4.460 -0.000 0.000 0.376 7 C C 0.926 175.686 174.990 -0.383 0.000 1.268 7 C CA -1.022 57.636 59.018 -0.599 0.000 2.414 7 C CB 0.610 27.991 27.740 -0.599 0.000 2.521 7 C HN 0.978 nan 8.230 nan 0.000 0.618 8 R N 1.594 121.808 120.500 -0.478 0.000 2.244 8 R HA 0.267 4.606 4.340 -0.000 0.000 0.111 8 R C 1.054 177.324 176.300 -0.049 0.000 0.601 8 R CA 0.210 56.248 56.100 -0.104 0.000 1.800 8 R CB -0.338 30.001 30.300 0.065 0.000 0.620 8 R HN 0.833 nan 8.270 nan 0.000 0.671 9 D N -0.187 120.237 120.400 0.041 0.000 4.472 9 D HA -0.293 4.347 4.640 -0.000 0.000 0.293 9 D C 0.915 177.226 176.300 0.017 0.000 0.500 9 D CA 2.148 56.180 54.000 0.053 0.000 1.076 9 D CB -1.234 39.631 40.800 0.109 0.000 0.581 9 D HN 0.730 nan 8.370 nan 0.000 0.326 10 C N 1.010 120.319 119.300 0.014 0.000 2.365 10 C HA 0.432 4.892 4.460 -0.000 0.000 0.386 10 C C 0.661 175.637 174.990 -0.025 0.000 1.357 10 C CA -0.969 58.049 59.018 0.001 0.000 1.747 10 C CB -1.348 26.405 27.740 0.022 0.000 2.487 10 C HN 0.441 nan 8.230 nan 0.000 0.585 11 N N 2.985 121.657 118.700 -0.048 0.000 3.054 11 N HA -0.215 4.525 4.740 -0.000 0.000 0.305 11 N C -0.114 175.321 175.510 -0.124 0.000 1.084 11 N CA 1.061 54.061 53.050 -0.084 0.000 0.842 11 N CB -0.729 37.674 38.487 -0.140 0.000 0.953 11 N HN 0.877 nan 8.380 nan 0.000 0.625 12 N N 0.243 118.933 118.700 -0.017 0.000 3.294 12 N HA 0.439 5.179 4.740 -0.000 0.000 0.355 12 N C -0.396 175.242 175.510 0.212 0.000 1.497 12 N CA -0.846 52.220 53.050 0.025 0.000 0.707 12 N CB 0.870 39.401 38.487 0.075 0.000 1.732 12 N HN 0.236 nan 8.380 nan 0.000 0.640 13 M N 1.543 121.258 119.600 0.192 0.000 2.528 13 M HA 0.471 4.951 4.480 -0.000 0.000 0.318 13 M C -1.709 174.569 176.300 -0.036 0.000 1.195 13 M CA -0.557 54.859 55.300 0.194 0.000 1.000 13 M CB 1.065 33.657 32.600 -0.012 0.000 1.615 13 M HN 0.346 nan 8.290 nan 0.000 0.469 14 L N 3.848 125.005 121.223 -0.110 0.000 2.313 14 L HA 0.402 4.742 4.340 -0.000 0.000 0.283 14 L C -1.676 175.077 176.870 -0.196 0.000 1.013 14 L CA -0.810 54.004 54.840 -0.044 0.000 0.816 14 L CB 1.213 43.316 42.059 0.073 0.000 1.236 14 L HN 0.608 nan 8.230 nan 0.000 0.419 15 Y N 3.735 124.058 120.300 0.039 0.000 2.385 15 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 15 Y C -1.962 174.030 175.900 0.152 0.000 0.965 15 Y CA -3.496 54.623 58.100 0.032 0.000 1.180 15 Y CB 0.108 38.580 38.460 0.019 0.000 1.139 15 Y HN 0.385 nan 8.280 nan 0.000 0.502 16 P HA -0.049 nan 4.420 nan 0.000 0.264 16 P C -0.179 177.260 177.300 0.231 0.000 1.173 16 P CA 0.401 63.761 63.100 0.434 0.000 0.761 16 P CB 1.049 33.029 31.700 0.467 0.000 0.794 17 R N 1.436 122.033 120.500 0.161 0.000 2.888 17 R HA 0.479 4.819 4.340 -0.000 0.000 0.264 17 R C -0.174 176.153 176.300 0.045 0.000 1.045 17 R CA -0.869 55.286 56.100 0.090 0.000 0.962 17 R CB 1.708 32.056 30.300 0.080 0.000 1.210 17 R HN 0.555 nan 8.270 nan 0.000 0.479 18 E N 0.950 121.167 120.200 0.029 0.000 2.210 18 E HA 0.109 4.459 4.350 -0.000 0.000 0.266 18 E C -1.143 175.458 176.600 0.001 0.000 0.883 18 E CA -0.456 55.949 56.400 0.009 0.000 0.761 18 E CB 1.531 31.239 29.700 0.014 0.000 1.156 18 E HN 0.307 nan 8.360 nan 0.000 0.412 19 D N 4.680 125.074 120.400 -0.011 0.000 2.435 19 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 19 D C 0.711 177.006 176.300 -0.008 0.000 1.215 19 D CA 0.147 54.140 54.000 -0.012 0.000 0.947 19 D CB 0.606 41.393 40.800 -0.021 0.000 1.048 19 D HN 0.440 nan 8.370 nan 0.000 0.512 20 K N 2.251 122.649 120.400 -0.003 0.000 1.977 20 K HA -0.224 4.096 4.320 -0.000 0.000 0.218 20 K C 1.699 178.297 176.600 -0.004 0.000 1.051 20 K CA 1.090 57.376 56.287 -0.001 0.000 0.953 20 K CB 0.002 32.502 32.500 0.001 0.000 0.727 20 K HN 0.448 nan 8.250 nan 0.000 0.445 21 E N 0.984 121.182 120.200 -0.004 0.000 2.055 21 E HA -0.239 4.111 4.350 -0.000 0.000 0.209 21 E C 1.605 178.201 176.600 -0.007 0.000 1.036 21 E CA 1.653 58.050 56.400 -0.005 0.000 0.849 21 E CB -0.031 29.665 29.700 -0.006 0.000 0.767 21 E HN 0.317 nan 8.360 nan 0.000 0.461 22 N N 0.759 119.454 118.700 -0.010 0.000 2.467 22 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 22 N C -0.414 175.088 175.510 -0.013 0.000 1.106 22 N CA 0.334 53.377 53.050 -0.012 0.000 0.892 22 N CB 0.007 38.485 38.487 -0.015 0.000 0.969 22 N HN 0.149 nan 8.380 nan 0.000 0.454 23 N N 1.192 119.885 118.700 -0.012 0.000 2.573 23 N HA -0.167 4.573 4.740 -0.000 0.000 0.275 23 N C -0.868 174.630 175.510 -0.020 0.000 1.208 23 N CA 0.639 53.682 53.050 -0.013 0.000 0.688 23 N CB -0.867 37.614 38.487 -0.009 0.000 0.882 23 N HN 0.580 nan 8.380 nan 0.000 0.548 24 R N -1.466 119.017 120.500 -0.028 0.000 2.634 24 R HA 0.570 4.910 4.340 -0.000 0.000 0.263 24 R C -1.421 174.842 176.300 -0.063 0.000 1.060 24 R CA -1.138 54.935 56.100 -0.045 0.000 0.898 24 R CB 0.872 31.144 30.300 -0.048 0.000 1.253 24 R HN 0.037 nan 8.270 nan 0.000 0.461 25 L N 2.340 123.503 121.223 -0.100 0.000 2.349 25 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 25 L C -1.182 175.546 176.870 -0.237 0.000 1.115 25 L CA -0.098 54.650 54.840 -0.153 0.000 0.820 25 L CB 0.933 42.874 42.059 -0.195 0.000 1.135 25 L HN 0.645 nan 8.230 nan 0.000 0.445 26 L N 6.045 127.155 121.223 -0.189 0.000 2.406 26 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 26 L C -0.933 175.924 176.870 -0.021 0.000 0.980 26 L CA -0.384 54.366 54.840 -0.150 0.000 0.831 26 L CB 1.493 43.531 42.059 -0.036 0.000 1.253 26 L HN 0.518 nan 8.230 nan 0.000 0.406 27 F N 2.307 122.317 119.950 0.100 0.000 2.396 27 F HA 0.364 4.891 4.527 -0.000 0.000 0.343 27 F C 0.607 176.514 175.800 0.179 0.000 1.104 27 F CA -0.500 57.576 58.000 0.126 0.000 1.161 27 F CB 1.344 40.414 39.000 0.115 0.000 1.146 27 F HN 0.502 nan 8.300 nan 0.000 0.522 28 E N 1.541 121.983 120.200 0.403 0.000 2.408 28 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 28 E C -1.752 175.058 176.600 0.350 0.000 0.935 28 E CA -1.178 55.431 56.400 0.347 0.000 0.775 28 E CB 1.678 31.522 29.700 0.239 0.000 1.277 28 E HN 0.590 nan 8.360 nan 0.000 0.455 29 C N 1.442 120.936 119.300 0.324 0.000 2.466 29 C HA 0.475 4.935 4.460 -0.000 0.000 0.379 29 C C 0.641 175.755 174.990 0.207 0.000 1.251 29 C CA -0.409 58.777 59.018 0.279 0.000 2.263 29 C CB -0.117 27.756 27.740 0.222 0.000 2.511 29 C HN 0.897 nan 8.230 nan 0.000 0.573 30 R N 2.354 122.964 120.500 0.184 0.000 2.546 30 R HA 0.158 4.498 4.340 -0.000 0.000 0.320 30 R C 0.880 177.209 176.300 0.049 0.000 1.021 30 R CA 0.096 56.218 56.100 0.036 0.000 1.088 30 R CB 0.387 30.576 30.300 -0.185 0.000 1.278 30 R HN 0.828 nan 8.270 nan 0.000 0.557 31 T N -1.010 113.599 114.554 0.092 0.000 2.964 31 T HA 0.073 4.422 4.350 -0.000 0.000 0.249 31 T C 0.956 175.696 174.700 0.066 0.000 1.000 31 T CA 0.164 62.305 62.100 0.068 0.000 0.992 31 T CB 0.278 69.190 68.868 0.074 0.000 1.087 31 T HN 0.408 nan 8.240 nan 0.000 0.489 32 C N -0.201 119.154 119.300 0.091 0.000 3.455 32 C HA 0.807 5.267 4.460 -0.000 0.000 0.357 32 C C 1.063 176.119 174.990 0.110 0.000 3.109 32 C CA -0.609 58.465 59.018 0.094 0.000 1.483 32 C CB 0.984 28.791 27.740 0.112 0.000 3.542 32 C HN 0.086 nan 8.230 nan 0.000 0.511 33 S N -0.873 114.897 115.700 0.117 0.000 2.602 33 S HA 0.227 4.697 4.470 -0.000 0.000 0.240 33 S C -0.202 174.477 174.600 0.132 0.000 0.992 33 S CA -0.235 58.027 58.200 0.103 0.000 0.971 33 S CB -0.688 62.547 63.200 0.058 0.000 0.855 33 S HN 0.644 nan 8.310 nan 0.000 0.481 34 Y N 2.159 122.497 120.300 0.064 0.000 2.607 34 Y HA 0.235 4.785 4.550 -0.000 0.000 0.348 34 Y C -0.224 175.725 175.900 0.082 0.000 1.261 34 Y CA 0.699 58.842 58.100 0.071 0.000 1.480 34 Y CB 0.419 38.930 38.460 0.085 0.000 1.358 34 Y HN -0.005 nan 8.280 nan 0.000 0.630 35 V N 4.479 124.210 119.914 -0.307 0.000 2.950 35 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 35 V C -1.423 174.562 176.094 -0.182 0.000 1.297 35 V CA -0.938 61.342 62.300 -0.034 0.000 0.962 35 V CB 1.980 33.779 31.823 -0.040 0.000 1.081 35 V HN 0.784 nan 8.190 nan 0.000 0.432 36 E N 2.071 122.339 120.200 0.114 0.000 2.343 36 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 36 E C -0.907 175.719 176.600 0.044 0.000 0.910 36 E CA -1.056 55.401 56.400 0.094 0.000 0.757 36 E CB 2.217 32.102 29.700 0.308 0.000 1.218 36 E HN 0.771 nan 8.360 nan 0.000 0.435 37 E N 1.701 121.890 120.200 -0.018 0.000 2.442 37 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 37 E C -0.247 176.256 176.600 -0.161 0.000 1.004 37 E CA -0.293 56.055 56.400 -0.088 0.000 0.928 37 E CB 0.436 30.102 29.700 -0.057 0.000 0.937 37 E HN 0.572 nan 8.360 nan 0.000 0.446 38 A N 3.089 125.698 122.820 -0.352 0.000 2.440 38 A HA 0.315 4.634 4.320 -0.000 0.000 0.251 38 A C 1.283 178.759 177.584 -0.180 0.000 1.089 38 A CA 0.108 51.803 52.037 -0.571 0.000 0.779 38 A CB 0.614 19.146 19.000 -0.780 0.000 1.022 38 A HN 0.825 nan 8.150 nan 0.000 0.492 39 G N 0.702 109.498 108.800 -0.006 0.000 2.421 39 G HA2 0.239 4.199 3.960 -0.000 0.000 0.217 39 G HA3 0.239 4.199 3.960 -0.000 0.000 0.217 39 G C 0.737 175.664 174.900 0.045 0.000 1.143 39 G CA 1.235 46.368 45.100 0.055 0.000 0.784 39 G HN 1.127 nan 8.290 nan 0.000 0.541 40 S N -0.833 114.907 115.700 0.066 0.000 2.579 40 S HA 0.556 5.026 4.470 -0.000 0.000 0.272 40 S C -2.196 172.438 174.600 0.056 0.000 1.141 40 S CA -0.960 57.278 58.200 0.063 0.000 0.843 40 S CB 2.236 65.492 63.200 0.094 0.000 1.122 40 S HN -0.067 nan 8.310 nan 0.000 0.468 41 P HA 0.152 nan 4.420 nan 0.000 0.245 41 P C 0.146 177.491 177.300 0.076 0.000 1.212 41 P CA 0.055 63.177 63.100 0.038 0.000 0.774 41 P CB -0.089 31.623 31.700 0.021 0.000 0.999 42 L N 1.138 122.420 121.223 0.098 0.000 2.356 42 L HA 0.109 4.449 4.340 -0.000 0.000 0.282 42 L C 1.173 178.141 176.870 0.163 0.000 1.132 42 L CA 0.006 54.910 54.840 0.105 0.000 0.923 42 L CB 0.166 42.273 42.059 0.081 0.000 1.278 42 L HN -0.320 nan 8.230 nan 0.000 0.436 43 V N 5.123 125.144 119.914 0.179 0.000 2.591 43 V HA -0.035 4.085 4.120 -0.000 0.000 0.249 43 V C 0.048 176.270 176.094 0.214 0.000 1.053 43 V CA 0.799 63.231 62.300 0.220 0.000 1.068 43 V CB -0.804 31.148 31.823 0.215 0.000 0.689 43 V HN 0.739 nan 8.190 nan 0.000 0.462 44 Y N 0.537 120.856 120.300 0.033 0.000 2.519 44 Y HA 0.698 5.248 4.550 -0.000 0.000 0.336 44 Y C -0.884 175.028 175.900 0.021 0.000 1.089 44 Y CA -2.292 55.809 58.100 0.002 0.000 1.025 44 Y CB 1.423 39.879 38.460 -0.006 0.000 1.318 44 Y HN 0.112 nan 8.280 nan 0.000 0.452 45 R N 4.032 124.424 120.500 -0.179 0.000 2.574 45 R HA 0.372 4.712 4.340 -0.000 0.000 0.288 45 R C -0.717 175.362 176.300 -0.368 0.000 1.004 45 R CA -0.318 55.587 56.100 -0.325 0.000 0.895 45 R CB 0.884 31.144 30.300 -0.067 0.000 1.191 45 R HN 0.921 nan 8.270 nan 0.000 0.444 46 H N 2.773 121.585 119.070 -0.429 0.000 2.283 46 H HA 0.221 4.777 4.556 -0.000 0.000 0.320 46 H C -0.650 174.638 175.328 -0.066 0.000 1.074 46 H CA 1.557 57.487 56.048 -0.197 0.000 1.476 46 H CB 0.461 30.104 29.762 -0.198 0.000 1.465 46 H HN 0.779 nan 8.280 nan 0.000 0.573 47 E N 0.117 120.415 120.200 0.163 0.000 3.726 47 E HA -0.143 4.207 4.350 -0.000 0.000 0.165 47 E C 0.523 177.210 176.600 0.145 0.000 1.525 47 E CA 0.222 56.683 56.400 0.102 0.000 0.867 47 E CB -0.951 28.784 29.700 0.058 0.000 1.077 47 E HN 0.415 nan 8.360 nan 0.000 0.378 48 L N 2.933 124.206 121.223 0.084 0.000 1.993 48 L HA 0.063 4.403 4.340 -0.000 0.000 0.206 48 L C 1.542 178.435 176.870 0.038 0.000 1.074 48 L CA 1.036 55.907 54.840 0.051 0.000 0.746 48 L CB -0.131 41.902 42.059 -0.043 0.000 0.896 48 L HN 0.478 nan 8.230 nan 0.000 0.435 49 I N 0.755 121.337 120.570 0.020 0.000 2.227 49 I HA 0.056 4.226 4.170 -0.000 0.000 0.297 49 I C 0.298 176.432 176.117 0.028 0.000 1.173 49 I CA -0.340 60.972 61.300 0.020 0.000 1.356 49 I CB -0.189 37.819 38.000 0.013 0.000 1.485 49 I HN 0.152 nan 8.210 nan 0.000 0.604 50 T N 3.377 117.952 114.554 0.034 0.000 2.652 50 T HA 0.119 4.469 4.350 -0.000 0.000 0.319 50 T C 0.834 175.556 174.700 0.037 0.000 1.029 50 T CA 0.053 62.175 62.100 0.035 0.000 0.990 50 T CB 0.753 69.641 68.868 0.033 0.000 1.098 50 T HN 0.557 nan 8.240 nan 0.000 0.520 51 N N -1.219 117.505 118.700 0.041 0.000 1.893 51 N HA 0.151 4.891 4.740 -0.000 0.000 0.232 51 N C -0.100 175.442 175.510 0.054 0.000 1.392 51 N CA -0.189 52.895 53.050 0.056 0.000 0.801 51 N CB 0.263 38.790 38.487 0.067 0.000 1.084 51 N HN 0.675 nan 8.380 nan 0.000 0.479 52 I N -0.607 119.986 120.570 0.040 0.000 2.483 52 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 52 I C 0.808 176.931 176.117 0.010 0.000 1.112 52 I CA 0.553 61.872 61.300 0.033 0.000 1.350 52 I CB -0.168 37.850 38.000 0.030 0.000 1.419 52 I HN 0.221 nan 8.210 nan 0.000 0.523 53 G N 3.966 112.767 108.800 0.001 0.000 2.977 53 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.211 53 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.211 53 G C 0.663 175.510 174.900 -0.088 0.000 0.994 53 G CA 0.045 45.118 45.100 -0.044 0.000 0.795 53 G HN 0.623 nan 8.290 nan 0.000 0.518 54 E N 0.106 120.284 120.200 -0.037 0.000 2.236 54 E HA -0.156 4.194 4.350 -0.000 0.000 0.205 54 E C 0.970 177.424 176.600 -0.243 0.000 1.028 54 E CA 1.703 58.061 56.400 -0.071 0.000 0.827 54 E CB -0.037 29.805 29.700 0.237 0.000 0.735 54 E HN 0.459 nan 8.360 nan 0.000 0.470 55 T N -0.972 113.549 114.554 -0.055 0.000 3.794 55 T HA 0.374 4.724 4.350 -0.000 0.000 0.300 55 T C -0.306 174.381 174.700 -0.021 0.000 0.961 55 T CA 0.033 62.124 62.100 -0.016 0.000 1.025 55 T CB 0.829 69.899 68.868 0.337 0.000 1.175 55 T HN 0.208 nan 8.240 nan 0.000 0.474 56 A N 0.912 123.671 122.820 -0.102 0.000 2.567 56 A HA 0.529 4.849 4.320 -0.000 0.000 0.236 56 A C 1.318 178.866 177.584 -0.060 0.000 1.088 56 A CA 0.648 52.645 52.037 -0.067 0.000 0.776 56 A CB -0.798 18.148 19.000 -0.091 0.000 1.033 56 A HN 1.400 nan 8.150 nan 0.000 0.513 57 G N -1.119 107.669 108.800 -0.020 0.000 2.438 57 G HA2 0.114 4.074 3.960 -0.000 0.000 0.191 57 G HA3 0.114 4.074 3.960 -0.000 0.000 0.191 57 G C -0.167 174.764 174.900 0.051 0.000 0.240 57 G CA 0.212 45.313 45.100 0.001 0.000 1.036 57 G HN 1.780 nan 8.290 nan 0.000 0.458 58 V N 4.417 124.381 119.914 0.082 0.000 2.793 58 V HA 0.141 4.260 4.120 -0.000 0.000 0.361 58 V C 0.920 177.066 176.094 0.086 0.000 1.298 58 V CA -0.068 62.309 62.300 0.129 0.000 1.343 58 V CB 0.466 32.395 31.823 0.176 0.000 1.410 58 V HN 0.947 nan 8.190 nan 0.000 0.656 59 V N -0.008 119.942 119.914 0.061 0.000 3.239 59 V HA -0.103 4.017 4.120 -0.000 0.000 0.297 59 V C 1.762 177.885 176.094 0.047 0.000 1.206 59 V CA 0.342 62.669 62.300 0.045 0.000 1.325 59 V CB 0.268 32.110 31.823 0.032 0.000 0.981 59 V HN 0.717 nan 8.190 nan 0.000 0.513 60 Q N 0.739 120.563 119.800 0.040 0.000 2.561 60 Q HA -0.108 4.232 4.340 -0.000 0.000 0.217 60 Q C 1.137 177.156 176.000 0.032 0.000 0.980 60 Q CA 1.500 57.326 55.803 0.038 0.000 0.927 60 Q CB -0.307 28.451 28.738 0.034 0.000 0.980 60 Q HN 0.857 nan 8.270 nan 0.000 0.525 61 D N -0.659 119.759 120.400 0.030 0.000 2.379 61 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 61 D C 0.956 177.269 176.300 0.022 0.000 1.065 61 D CA -0.050 53.963 54.000 0.022 0.000 0.848 61 D CB 0.217 41.027 40.800 0.018 0.000 0.949 61 D HN 0.351 nan 8.370 nan 0.000 0.509 62 I N 1.314 121.904 120.570 0.033 0.000 3.330 62 I HA -0.126 4.044 4.170 -0.000 0.000 0.298 62 I C 1.439 177.560 176.117 0.006 0.000 1.317 62 I CA 0.594 61.915 61.300 0.036 0.000 1.334 62 I CB -0.027 38.013 38.000 0.067 0.000 1.031 62 I HN -0.067 nan 8.210 nan 0.000 0.547 63 G N -1.022 107.782 108.800 0.006 0.000 2.944 63 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.223 63 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.223 63 G C 1.146 176.044 174.900 -0.003 0.000 1.071 63 G CA 0.510 45.609 45.100 -0.002 0.000 0.806 63 G HN 0.477 nan 8.290 nan 0.000 0.538 64 S N -0.000 115.700 115.700 0.001 0.000 2.605 64 S HA 0.165 4.635 4.470 -0.000 0.000 0.217 64 S C -0.037 174.560 174.600 -0.006 0.000 0.958 64 S CA -0.257 57.943 58.200 -0.000 0.000 0.919 64 S CB 0.472 63.674 63.200 0.004 0.000 0.780 64 S HN 0.104 nan 8.310 nan 0.000 0.507 65 D N 3.258 123.651 120.400 -0.011 0.000 2.428 65 D HA 0.304 4.944 4.640 -0.000 0.000 0.221 65 D C -1.098 175.183 176.300 -0.030 0.000 1.123 65 D CA -2.395 51.596 54.000 -0.016 0.000 0.869 65 D CB 1.470 42.264 40.800 -0.011 0.000 1.032 65 D HN 0.029 nan 8.370 nan 0.000 0.506 66 P HA -0.212 nan 4.420 nan 0.000 0.217 66 P C 1.237 178.510 177.300 -0.046 0.000 1.148 66 P CA 1.266 64.347 63.100 -0.032 0.000 0.828 66 P CB -0.139 31.548 31.700 -0.022 0.000 0.783 67 T N -2.373 112.154 114.554 -0.044 0.000 2.869 67 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 67 T C 1.027 175.677 174.700 -0.083 0.000 1.082 67 T CA 0.606 62.675 62.100 -0.052 0.000 1.123 67 T CB -1.021 67.823 68.868 -0.041 0.000 0.856 67 T HN 0.020 nan 8.240 nan 0.000 0.499 68 L N 2.998 124.158 121.223 -0.104 0.000 2.350 68 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 68 L C -1.877 174.835 176.870 -0.263 0.000 1.099 68 L CA -2.597 52.131 54.840 -0.187 0.000 0.808 68 L CB 0.732 42.689 42.059 -0.170 0.000 1.149 68 L HN 0.059 nan 8.230 nan 0.000 0.442 69 P HA 0.194 nan 4.420 nan 0.000 0.274 69 P C -1.288 175.700 177.300 -0.520 0.000 1.231 69 P CA -0.506 62.280 63.100 -0.524 0.000 0.790 69 P CB 0.900 32.110 31.700 -0.816 0.000 0.951 70 R N 0.993 121.425 120.500 -0.113 0.000 2.480 70 R HA 0.457 4.797 4.340 -0.000 0.000 0.306 70 R C -0.011 176.502 176.300 0.354 0.000 0.958 70 R CA -0.612 55.547 56.100 0.099 0.000 0.861 70 R CB 1.599 31.936 30.300 0.062 0.000 1.171 70 R HN 0.609 nan 8.270 nan 0.000 0.445 71 S N -0.154 115.850 115.700 0.507 0.000 2.578 71 S HA 0.230 4.700 4.470 -0.000 0.000 0.301 71 S C 0.436 175.191 174.600 0.258 0.000 1.091 71 S CA -0.806 57.633 58.200 0.397 0.000 1.032 71 S CB 1.843 65.279 63.200 0.393 0.000 1.064 71 S HN 0.602 nan 8.310 nan 0.000 0.508 72 D N 0.556 121.058 120.400 0.170 0.000 2.336 72 D HA 0.025 4.665 4.640 -0.000 0.000 0.228 72 D C 0.264 176.623 176.300 0.099 0.000 1.120 72 D CA -0.368 53.705 54.000 0.121 0.000 0.839 72 D CB -0.153 40.697 40.800 0.083 0.000 0.932 72 D HN 0.428 nan 8.370 nan 0.000 0.509 73 R N 0.984 121.550 120.500 0.111 0.000 2.694 73 R HA 0.175 4.515 4.340 -0.000 0.000 0.268 73 R C 0.448 176.800 176.300 0.087 0.000 1.061 73 R CA 0.029 56.162 56.100 0.055 0.000 1.133 73 R CB 0.476 30.753 30.300 -0.038 0.000 1.020 73 R HN 0.360 nan 8.270 nan 0.000 0.475 74 E N 1.468 121.671 120.200 0.006 0.000 2.175 74 E HA 0.254 4.604 4.350 -0.000 0.000 0.278 74 E C -0.136 176.322 176.600 -0.236 0.000 0.969 74 E CA -1.063 55.327 56.400 -0.017 0.000 0.796 74 E CB 0.866 30.581 29.700 0.025 0.000 1.104 74 E HN 0.625 nan 8.360 nan 0.000 0.395 75 C N 1.965 121.066 119.300 -0.331 0.000 2.775 75 C HA 0.106 4.566 4.460 -0.000 0.000 0.391 75 C C -1.107 173.511 174.990 -0.619 0.000 1.295 75 C CA -0.989 57.513 59.018 -0.859 0.000 2.119 75 C CB -0.227 27.325 27.740 -0.314 0.000 2.705 75 C HN 0.709 nan 8.230 nan 0.000 0.710 76 P HA -0.048 nan 4.420 nan 0.000 0.220 76 P C 0.933 178.029 177.300 -0.340 0.000 1.148 76 P CA 1.651 64.551 63.100 -0.333 0.000 0.803 76 P CB 0.097 31.704 31.700 -0.155 0.000 0.782 77 K N -0.875 119.290 120.400 -0.391 0.000 3.533 77 K HA 0.089 4.409 4.320 -0.000 0.000 0.215 77 K C 1.697 177.966 176.600 -0.551 0.000 1.143 77 K CA 0.723 56.746 56.287 -0.440 0.000 1.479 77 K CB -1.030 31.241 32.500 -0.382 0.000 2.075 77 K HN 0.042 nan 8.250 nan 0.000 0.476 78 C N 2.570 121.679 119.300 -0.319 0.000 2.438 78 C HA 0.017 4.477 4.460 -0.000 0.000 0.309 78 C C 0.329 175.238 174.990 -0.135 0.000 1.523 78 C CA -0.146 58.745 59.018 -0.213 0.000 1.686 78 C CB -2.407 25.280 27.740 -0.088 0.000 1.530 78 C HN 0.533 nan 8.230 nan 0.000 0.607 79 H N -0.209 118.810 119.070 -0.085 0.000 2.806 79 H HA -0.165 4.391 4.556 -0.000 0.000 0.303 79 H C 0.591 175.894 175.328 -0.043 0.000 1.089 79 H CA 1.428 57.427 56.048 -0.081 0.000 1.165 79 H CB -1.964 27.758 29.762 -0.066 0.000 1.350 79 H HN 0.745 nan 8.280 nan 0.000 0.373 80 S N 1.470 117.207 115.700 0.061 0.000 2.516 80 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 80 S C 1.398 176.050 174.600 0.086 0.000 1.286 80 S CA -0.654 57.588 58.200 0.070 0.000 1.066 80 S CB 1.006 64.248 63.200 0.069 0.000 0.884 80 S HN 0.230 nan 8.310 nan 0.000 0.491 81 R N 2.025 122.573 120.500 0.080 0.000 2.547 81 R HA 0.176 4.516 4.340 -0.000 0.000 0.258 81 R C -0.255 176.114 176.300 0.114 0.000 1.115 81 R CA 0.080 56.233 56.100 0.089 0.000 1.152 81 R CB -0.731 29.607 30.300 0.063 0.000 1.221 81 R HN 0.648 nan 8.270 nan 0.000 0.539 82 E N 1.679 121.955 120.200 0.126 0.000 2.102 82 E HA 0.259 4.609 4.350 -0.000 0.000 0.263 82 E C -0.612 176.095 176.600 0.178 0.000 0.894 82 E CA -0.367 56.111 56.400 0.130 0.000 0.746 82 E CB 0.981 30.738 29.700 0.095 0.000 1.129 82 E HN 0.095 nan 8.360 nan 0.000 0.416 83 N N 1.607 120.432 118.700 0.208 0.000 2.262 83 N HA 0.326 5.066 4.740 -0.000 0.000 0.295 83 N C -1.417 174.194 175.510 0.169 0.000 1.161 83 N CA -0.553 52.651 53.050 0.256 0.000 0.767 83 N CB 2.565 41.322 38.487 0.451 0.000 1.499 83 N HN 0.184 nan 8.380 nan 0.000 0.476 84 V N 3.022 122.966 119.914 0.051 0.000 2.465 84 V HA 0.383 4.503 4.120 -0.000 0.000 0.263 84 V C -1.003 174.883 176.094 -0.347 0.000 0.981 84 V CA -0.664 61.541 62.300 -0.159 0.000 0.838 84 V CB -0.877 30.869 31.823 -0.129 0.000 1.068 84 V HN 0.577 nan 8.190 nan 0.000 0.458 85 F N 5.192 124.902 119.950 -0.401 0.000 2.352 85 F HA 0.965 5.491 4.527 -0.000 0.000 0.304 85 F C -0.251 175.284 175.800 -0.441 0.000 1.215 85 F CA -0.496 57.097 58.000 -0.679 0.000 1.121 85 F CB 0.456 38.860 39.000 -0.994 0.000 1.329 85 F HN 0.399 nan 8.300 nan 0.000 0.528 86 F N -2.655 117.278 119.950 -0.028 0.000 3.732 86 F HA 0.571 5.098 4.527 -0.000 0.000 0.330 86 F C -1.472 174.280 175.800 -0.081 0.000 1.111 86 F CA -1.864 56.086 58.000 -0.085 0.000 0.854 86 F CB 0.239 39.145 39.000 -0.157 0.000 1.653 86 F HN 0.528 nan 8.300 nan 0.000 0.508 87 Q N -0.356 119.527 119.800 0.139 0.000 2.572 87 Q HA 0.487 4.827 4.340 -0.000 0.000 0.284 87 Q C -0.892 174.813 176.000 -0.492 0.000 1.091 87 Q CA -1.355 54.390 55.803 -0.097 0.000 0.840 87 Q CB 2.146 30.846 28.738 -0.063 0.000 1.433 87 Q HN 0.713 nan 8.270 nan 0.000 0.471 88 S N 1.167 116.577 115.700 -0.483 0.000 2.670 88 S HA -0.070 4.400 4.470 -0.000 0.000 0.308 88 S C 0.736 175.084 174.600 -0.420 0.000 1.232 88 S CA -0.047 57.827 58.200 -0.544 0.000 1.126 88 S CB 0.172 63.241 63.200 -0.219 0.000 0.897 88 S HN 0.382 nan 8.310 nan 0.000 0.508 89 Q N 2.987 122.479 119.800 -0.512 0.000 2.557 89 Q HA -0.044 4.296 4.340 -0.000 0.000 0.217 89 Q C 0.565 176.424 176.000 -0.237 0.000 0.978 89 Q CA 0.431 55.997 55.803 -0.395 0.000 0.950 89 Q CB -0.238 28.233 28.738 -0.444 0.000 0.991 89 Q HN 0.795 nan 8.270 nan 0.000 0.533 90 Q N 1.578 121.261 119.800 -0.195 0.000 2.361 90 Q HA 0.075 4.415 4.340 -0.000 0.000 0.250 90 Q C -0.387 175.555 176.000 -0.097 0.000 1.023 90 Q CA -0.434 55.301 55.803 -0.113 0.000 0.915 90 Q CB 0.563 29.256 28.738 -0.075 0.000 1.238 90 Q HN -0.116 nan 8.270 nan 0.000 0.451 91 R N 3.707 124.157 120.500 -0.083 0.000 4.556 91 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 91 R C -0.320 175.954 176.300 -0.043 0.000 1.791 91 R CA 0.126 56.185 56.100 -0.067 0.000 1.526 91 R CB -0.864 29.397 30.300 -0.065 0.000 1.410 91 R HN 0.494 nan 8.270 nan 0.000 0.826 92 R N 1.490 121.968 120.500 -0.036 0.000 2.589 92 R HA 0.147 4.487 4.340 -0.000 0.000 0.293 92 R C 1.186 177.476 176.300 -0.016 0.000 0.963 92 R CA -0.663 55.425 56.100 -0.020 0.000 0.905 92 R CB 1.081 31.374 30.300 -0.012 0.000 1.144 92 R HN 0.046 nan 8.270 nan 0.000 0.459 93 K N 2.931 123.325 120.400 -0.011 0.000 2.032 93 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 93 K C 0.631 177.229 176.600 -0.003 0.000 1.048 93 K CA 1.914 58.197 56.287 -0.007 0.000 0.927 93 K CB -0.387 32.110 32.500 -0.004 0.000 0.712 93 K HN 0.722 nan 8.250 nan 0.000 0.441 94 D N 1.171 121.571 120.400 0.001 0.000 2.348 94 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 94 D C 0.049 176.355 176.300 0.010 0.000 0.970 94 D CA 0.231 54.235 54.000 0.006 0.000 0.889 94 D CB -0.747 40.058 40.800 0.008 0.000 0.912 94 D HN 0.056 nan 8.370 nan 0.000 0.524 95 T N 1.423 115.981 114.554 0.006 0.000 2.906 95 T HA 0.094 4.444 4.350 -0.000 0.000 0.329 95 T C 0.801 175.514 174.700 0.022 0.000 1.091 95 T CA 0.292 62.399 62.100 0.011 0.000 1.127 95 T CB 0.816 69.678 68.868 -0.010 0.000 1.035 95 T HN 0.348 nan 8.240 nan 0.000 0.547 96 S N 1.961 117.686 115.700 0.043 0.000 2.730 96 S HA 0.507 4.977 4.470 -0.000 0.000 0.284 96 S C 0.274 174.911 174.600 0.063 0.000 1.153 96 S CA -1.040 57.192 58.200 0.053 0.000 0.995 96 S CB 0.817 64.058 63.200 0.068 0.000 1.058 96 S HN 0.627 nan 8.310 nan 0.000 0.552 97 M N 2.011 121.649 119.600 0.064 0.000 3.123 97 M HA 0.292 4.772 4.480 -0.000 0.000 0.283 97 M C -1.166 175.193 176.300 0.098 0.000 1.191 97 M CA -0.325 55.016 55.300 0.068 0.000 1.012 97 M CB 0.323 32.951 32.600 0.047 0.000 1.247 97 M HN 0.373 nan 8.290 nan 0.000 0.542 98 V N 1.155 121.162 119.914 0.156 0.000 2.617 98 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 98 V C 0.347 176.621 176.094 0.300 0.000 1.048 98 V CA -0.808 61.605 62.300 0.188 0.000 0.964 98 V CB 1.754 33.682 31.823 0.175 0.000 1.004 98 V HN 0.445 nan 8.190 nan 0.000 0.466 99 L N 3.233 124.578 121.223 0.203 0.000 2.421 99 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 99 L C -0.951 176.092 176.870 0.289 0.000 1.122 99 L CA -0.181 54.739 54.840 0.134 0.000 0.804 99 L CB 0.684 42.517 42.059 -0.377 0.000 1.150 99 L HN 0.443 nan 8.230 nan 0.000 0.457 100 F N 1.295 121.119 119.950 -0.209 0.000 2.496 100 F HA 0.463 4.990 4.527 -0.000 0.000 0.341 100 F C -0.321 175.174 175.800 -0.508 0.000 1.134 100 F CA -0.842 57.073 58.000 -0.142 0.000 0.968 100 F CB 1.053 40.148 39.000 0.158 0.000 1.205 100 F HN 0.054 nan 8.300 nan 0.000 0.436 101 F N 2.184 121.827 119.950 -0.512 0.000 2.425 101 F HA 0.719 5.246 4.527 -0.000 0.000 0.331 101 F C -0.037 175.447 175.800 -0.526 0.000 1.085 101 F CA -1.423 56.188 58.000 -0.648 0.000 1.028 101 F CB 1.346 39.641 39.000 -1.175 0.000 1.177 101 F HN -0.009 nan 8.300 nan 0.000 0.487 102 V N 2.069 121.923 119.914 -0.101 0.000 2.483 102 V HA 0.205 4.325 4.120 -0.000 0.000 0.297 102 V C -0.535 175.646 176.094 0.144 0.000 1.027 102 V CA -1.100 61.205 62.300 0.009 0.000 0.855 102 V CB 1.764 33.541 31.823 -0.076 0.000 0.995 102 V HN 1.004 nan 8.190 nan 0.000 0.424 103 C N 6.009 125.462 119.300 0.255 0.000 2.648 103 C HA 0.241 4.700 4.460 -0.000 0.000 0.419 103 C C 1.850 176.924 174.990 0.140 0.000 1.352 103 C CA -0.167 58.994 59.018 0.239 0.000 1.816 103 C CB -0.765 27.119 27.740 0.240 0.000 2.598 103 C HN 0.902 nan 8.230 nan 0.000 0.598 104 L N 4.325 125.617 121.223 0.115 0.000 2.418 104 L HA 0.077 4.417 4.340 -0.000 0.000 0.218 104 L C 1.458 178.368 176.870 0.067 0.000 1.125 104 L CA 0.720 55.606 54.840 0.077 0.000 0.835 104 L CB -0.421 41.678 42.059 0.066 0.000 0.953 104 L HN 0.689 nan 8.230 nan 0.000 0.454 105 S N -0.319 115.426 115.700 0.074 0.000 2.460 105 S HA 0.276 4.746 4.470 -0.000 0.000 0.211 105 S C 0.457 175.087 174.600 0.050 0.000 1.312 105 S CA -0.036 58.196 58.200 0.054 0.000 1.256 105 S CB 0.202 63.429 63.200 0.046 0.000 1.086 105 S HN 0.611 nan 8.310 nan 0.000 0.507 106 C N -2.194 117.142 119.300 0.060 0.000 6.248 106 C HA 0.004 4.464 4.460 -0.000 0.000 0.206 106 C C 0.400 175.443 174.990 0.088 0.000 1.060 106 C CA 0.078 59.130 59.018 0.057 0.000 1.127 106 C CB -1.260 26.503 27.740 0.037 0.000 2.212 106 C HN 0.613 nan 8.230 nan 0.000 0.681 107 S N 0.655 116.426 115.700 0.117 0.000 3.909 107 S HA -0.137 4.333 4.470 -0.000 0.000 0.326 107 S C -0.461 174.255 174.600 0.193 0.000 1.083 107 S CA 1.144 59.422 58.200 0.130 0.000 0.939 107 S CB -1.983 61.274 63.200 0.096 0.000 0.886 107 S HN 1.484 nan 8.310 nan 0.000 0.496 108 H N 1.092 120.235 119.070 0.122 0.000 2.594 108 H HA 0.560 5.116 4.556 -0.000 0.000 0.304 108 H C 0.200 175.679 175.328 0.253 0.000 1.068 108 H CA -0.661 55.478 56.048 0.152 0.000 1.308 108 H CB 0.306 30.134 29.762 0.110 0.000 1.409 108 H HN 0.434 nan 8.280 nan 0.000 0.460 109 I N 8.434 128.897 120.570 -0.179 0.000 2.293 109 I HA 0.069 4.239 4.170 -0.000 0.000 0.299 109 I C -0.369 175.594 176.117 -0.257 0.000 1.153 109 I CA -0.077 61.143 61.300 -0.133 0.000 1.302 109 I CB -0.916 37.088 38.000 0.007 0.000 1.460 109 I HN 0.399 nan 8.210 nan 0.000 0.552 110 F N 3.300 123.074 119.950 -0.293 0.000 2.556 110 F HA 0.783 5.310 4.527 -0.000 0.000 0.327 110 F C 0.107 175.872 175.800 -0.058 0.000 1.059 110 F CA -0.624 57.236 58.000 -0.232 0.000 0.953 110 F CB 0.951 39.833 39.000 -0.197 0.000 1.227 110 F HN 0.018 nan 8.300 nan 0.000 0.478 111 T N -0.069 114.472 114.554 -0.022 0.000 2.889 111 T HA 0.379 4.729 4.350 -0.000 0.000 0.278 111 T C 0.438 175.169 174.700 0.051 0.000 0.995 111 T CA -0.112 61.941 62.100 -0.078 0.000 0.966 111 T CB 1.334 70.057 68.868 -0.241 0.000 1.237 111 T HN 0.757 nan 8.240 nan 0.000 0.591 112 S N -0.986 114.775 115.700 0.102 0.000 2.730 112 S HA 0.200 4.670 4.470 -0.000 0.000 0.244 112 S C 0.027 174.655 174.600 0.047 0.000 1.022 112 S CA -0.520 57.734 58.200 0.091 0.000 1.014 112 S CB -0.046 63.292 63.200 0.229 0.000 0.963 112 S HN 0.598 nan 8.310 nan 0.000 0.540 113 D N 2.068 122.478 120.400 0.017 0.000 2.400 113 D HA 0.136 4.775 4.640 -0.000 0.000 0.238 113 D C 0.004 176.310 176.300 0.009 0.000 1.157 113 D CA 0.723 54.728 54.000 0.008 0.000 0.889 113 D CB 0.684 41.473 40.800 -0.019 0.000 1.199 113 D HN 0.382 nan 8.370 nan 0.000 0.436 114 Q N 1.378 121.185 119.800 0.011 0.000 2.147 114 Q HA 0.167 4.507 4.340 -0.000 0.000 0.287 114 Q C 0.153 176.158 176.000 0.008 0.000 0.863 114 Q CA -0.138 55.670 55.803 0.008 0.000 1.073 114 Q CB 0.814 29.558 28.738 0.009 0.000 1.298 114 Q HN 0.334 nan 8.270 nan 0.000 0.411 115 K N -0.945 119.460 120.400 0.009 0.000 2.611 115 K HA 0.222 4.542 4.320 -0.000 0.000 0.209 115 K C -0.109 176.496 176.600 0.008 0.000 1.658 115 K CA 0.078 56.370 56.287 0.009 0.000 1.080 115 K CB 1.033 33.541 32.500 0.013 0.000 1.430 115 K HN 0.060 nan 8.250 nan 0.000 0.596 116 N N 0.917 119.620 118.700 0.006 0.000 2.509 116 N HA 0.348 5.088 4.740 -0.000 0.000 0.280 116 N C -1.464 174.045 175.510 -0.003 0.000 1.306 116 N CA -0.637 52.415 53.050 0.004 0.000 0.782 116 N CB 2.083 40.574 38.487 0.006 0.000 1.493 116 N HN -0.221 nan 8.380 nan 0.000 0.498 117 K N 0.947 121.346 120.400 -0.002 0.000 2.507 117 K HA 0.476 4.796 4.320 -0.000 0.000 0.251 117 K C -0.625 175.974 176.600 -0.002 0.000 0.943 117 K CA -0.380 55.905 56.287 -0.003 0.000 0.794 117 K CB 2.395 34.899 32.500 0.005 0.000 1.188 117 K HN 0.360 nan 8.250 nan 0.000 0.428 118 R N 0.341 120.833 120.500 -0.014 0.000 2.943 118 R HA 0.589 4.929 4.340 -0.000 0.000 0.246 118 R C -0.029 176.278 176.300 0.012 0.000 1.201 118 R CA -0.880 55.215 56.100 -0.008 0.000 1.056 118 R CB 1.407 31.684 30.300 -0.039 0.000 1.243 118 R HN 0.510 nan 8.270 nan 0.000 0.498 119 T N 0.018 114.588 114.554 0.027 0.000 3.087 119 T HA 0.122 4.472 4.350 -0.000 0.000 0.283 119 T C -0.248 174.489 174.700 0.060 0.000 0.956 119 T CA -0.051 62.080 62.100 0.053 0.000 0.894 119 T CB 0.593 69.494 68.868 0.054 0.000 1.160 119 T HN 0.315 nan 8.240 nan 0.000 0.532 120 Q N 0.000 119.831 119.800 0.052 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 120 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481