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 2bh5_1_X DATA FIRST_RESID 2 DATA SEQUENCE EGDAAKGEKE FNKCKACHMV QAPDGTDIVK GGKTGPNLYG VVGRKIASVE DATA SEQUENCE GFKYGDGILE VAEKNPDMVW SEADLIEYVT DPKPWLVEKT GDSAAKTKKT DATA SEQUENCE FKLGKNQADV VAFLAQHSPD AG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.013 0.000 1.382 2 E CA 0.000 56.407 56.400 0.011 0.000 0.976 2 E CB 0.000 29.706 29.700 0.010 0.000 0.812 3 G N 0.795 109.604 108.800 0.014 0.000 2.451 3 G HA2 0.303 4.265 3.960 0.003 0.000 0.303 3 G HA3 0.303 4.265 3.960 0.003 0.000 0.303 3 G C -0.583 174.329 174.900 0.020 0.000 1.166 3 G CA -0.341 44.771 45.100 0.020 0.000 0.884 3 G HN 0.244 nan 8.290 nan 0.000 0.514 4 D N 0.746 121.161 120.400 0.025 0.000 2.427 4 D HA 0.424 5.066 4.640 0.003 0.000 0.226 4 D C 1.215 177.542 176.300 0.045 0.000 1.076 4 D CA -0.216 53.799 54.000 0.026 0.000 0.849 4 D CB 1.385 42.196 40.800 0.018 0.000 1.052 4 D HN 0.274 nan 8.370 nan 0.000 0.515 5 A N 3.732 126.587 122.820 0.058 0.000 1.972 5 A HA -0.048 4.274 4.320 0.003 0.000 0.219 5 A C 2.033 179.690 177.584 0.121 0.000 1.169 5 A CA 1.770 53.880 52.037 0.122 0.000 0.635 5 A CB -0.303 18.758 19.000 0.100 0.000 0.810 5 A HN 0.614 nan 8.150 nan 0.000 0.446 6 A N -0.255 122.601 122.820 0.060 0.000 1.898 6 A HA -0.114 4.208 4.320 0.003 0.000 0.216 6 A C 2.111 179.687 177.584 -0.013 0.000 1.181 6 A CA 1.684 53.738 52.037 0.028 0.000 0.620 6 A CB -0.353 18.660 19.000 0.021 0.000 0.819 6 A HN 0.516 nan 8.150 nan 0.000 0.442 7 K N -0.776 119.622 120.400 -0.003 0.000 2.097 7 K HA -0.064 4.258 4.320 0.003 0.000 0.205 7 K C 2.078 178.659 176.600 -0.032 0.000 1.050 7 K CA 0.926 57.204 56.287 -0.014 0.000 0.938 7 K CB -0.355 32.146 32.500 0.001 0.000 0.718 7 K HN 0.467 nan 8.250 nan 0.000 0.442 8 G N 1.193 109.985 108.800 -0.013 0.000 2.422 8 G HA2 -0.291 3.671 3.960 0.003 0.000 0.218 8 G HA3 -0.291 3.671 3.960 0.003 0.000 0.218 8 G C 1.295 176.032 174.900 -0.272 0.000 1.146 8 G CA 0.685 45.776 45.100 -0.016 0.000 0.769 8 G HN 0.378 nan 8.290 nan 0.000 0.547 9 E N 0.410 120.305 120.200 -0.508 0.000 2.118 9 E HA -0.169 4.183 4.350 0.003 0.000 0.195 9 E C 2.344 178.692 176.600 -0.419 0.000 0.992 9 E CA 1.230 57.046 56.400 -0.974 0.000 0.804 9 E CB -0.039 29.315 29.700 -0.577 0.000 0.741 9 E HN 0.426 nan 8.360 nan 0.000 0.458 10 K N 0.172 120.451 120.400 -0.202 0.000 2.031 10 K HA -0.079 4.243 4.320 0.003 0.000 0.205 10 K C 2.134 178.701 176.600 -0.056 0.000 1.049 10 K CA 1.139 57.368 56.287 -0.097 0.000 0.939 10 K CB 0.044 32.509 32.500 -0.059 0.000 0.717 10 K HN 0.024 nan 8.250 nan 0.000 0.438 11 E N 0.401 120.577 120.200 -0.040 0.000 2.209 11 E HA -0.182 4.169 4.350 0.003 0.000 0.196 11 E C 1.656 178.269 176.600 0.022 0.000 0.993 11 E CA 0.865 57.267 56.400 0.004 0.000 0.819 11 E CB -0.172 29.543 29.700 0.026 0.000 0.745 11 E HN 0.258 nan 8.360 nan 0.000 0.477 12 F N 2.265 122.121 119.950 -0.157 0.000 2.546 12 F HA -0.088 4.441 4.527 0.004 0.000 0.298 12 F C 1.574 177.320 175.800 -0.089 0.000 1.120 12 F CA 0.631 58.556 58.000 -0.125 0.000 1.456 12 F CB 0.008 38.867 39.000 -0.234 0.000 1.088 12 F HN -0.050 nan 8.300 nan 0.000 0.572 13 N N 0.740 119.413 118.700 -0.045 0.000 2.348 13 N HA -0.183 4.559 4.740 0.003 0.000 0.185 13 N C 1.534 176.944 175.510 -0.168 0.000 1.019 13 N CA 1.147 54.145 53.050 -0.086 0.000 0.880 13 N CB -0.249 38.212 38.487 -0.044 0.000 0.965 13 N HN 0.394 nan 8.380 nan 0.000 0.437 14 K N -0.412 119.885 120.400 -0.171 0.000 2.366 14 K HA 0.098 4.420 4.320 0.003 0.000 0.198 14 K C 1.605 177.942 176.600 -0.438 0.000 1.044 14 K CA 0.482 56.652 56.287 -0.195 0.000 0.973 14 K CB 0.250 32.767 32.500 0.028 0.000 0.767 14 K HN 0.219 nan 8.250 nan 0.000 0.475 15 C N 0.792 119.754 119.300 -0.563 0.000 2.611 15 C HA 0.064 4.525 4.460 0.003 0.000 0.282 15 C C 2.084 176.716 174.990 -0.598 0.000 1.321 15 C CA -0.167 58.441 59.018 -0.684 0.000 1.747 15 C CB -0.298 26.770 27.740 -1.119 0.000 2.124 15 C HN 0.479 nan 8.230 nan 0.000 0.531 16 K N 2.324 122.375 120.400 -0.581 0.000 2.439 16 K HA 0.140 4.462 4.320 0.003 0.000 0.197 16 K C 1.839 178.344 176.600 -0.158 0.000 1.041 16 K CA 1.298 57.428 56.287 -0.262 0.000 0.970 16 K CB -0.216 32.250 32.500 -0.057 0.000 0.773 16 K HN 0.296 nan 8.250 nan 0.000 0.479 17 A N 0.933 123.626 122.820 -0.212 0.000 1.978 17 A HA -0.139 4.182 4.320 0.003 0.000 0.220 17 A C 1.956 179.437 177.584 -0.173 0.000 1.170 17 A CA 1.553 53.487 52.037 -0.172 0.000 0.636 17 A CB -0.623 18.257 19.000 -0.200 0.000 0.810 17 A HN 0.599 nan 8.150 nan 0.000 0.448 18 C N -2.290 116.867 119.300 -0.238 0.000 3.364 18 C HA 0.350 4.812 4.460 0.003 0.000 0.340 18 C C 0.470 175.239 174.990 -0.368 0.000 1.336 18 C CA -0.633 58.200 59.018 -0.309 0.000 1.778 18 C CB -0.621 26.862 27.740 -0.430 0.000 2.398 18 C HN 0.546 nan 8.230 nan 0.000 0.667 19 H N 1.128 120.136 119.070 -0.105 0.000 2.600 19 H HA 0.508 5.065 4.556 0.003 0.000 0.357 19 H C -0.371 175.009 175.328 0.088 0.000 1.106 19 H CA -0.022 56.015 56.048 -0.018 0.000 1.193 19 H CB 1.426 31.189 29.762 0.001 0.000 1.594 19 H HN 0.390 nan 8.280 nan 0.000 0.526 20 M N 0.742 120.480 119.600 0.230 0.000 2.573 20 M HA 0.625 5.107 4.480 0.003 0.000 0.309 20 M C -1.146 175.279 176.300 0.209 0.000 1.202 20 M CA -1.015 54.408 55.300 0.206 0.000 0.975 20 M CB 1.590 34.254 32.600 0.106 0.000 1.600 20 M HN 0.104 nan 8.290 nan 0.000 0.479 21 V N 1.856 121.846 119.914 0.128 0.000 2.349 21 V HA 0.402 4.523 4.120 0.003 0.000 0.284 21 V C -0.792 175.308 176.094 0.010 0.000 1.014 21 V CA -0.359 61.962 62.300 0.034 0.000 0.826 21 V CB 0.972 32.702 31.823 -0.155 0.000 1.009 21 V HN 0.931 nan 8.190 nan 0.000 0.431 22 Q N 3.110 122.924 119.800 0.022 0.000 2.321 22 Q HA 0.767 5.108 4.340 0.003 0.000 0.270 22 Q C -0.285 175.540 176.000 -0.291 0.000 1.032 22 Q CA -0.518 55.235 55.803 -0.084 0.000 0.784 22 Q CB 2.253 30.961 28.738 -0.050 0.000 1.264 22 Q HN 0.859 nan 8.270 nan 0.000 0.448 23 A N 4.359 126.899 122.820 -0.466 0.000 2.346 23 A HA 0.362 4.684 4.320 0.003 0.000 0.252 23 A C -1.893 175.375 177.584 -0.527 0.000 1.089 23 A CA -1.097 50.385 52.037 -0.926 0.000 0.797 23 A CB -0.096 18.550 19.000 -0.590 0.000 1.047 23 A HN 0.736 nan 8.150 nan 0.000 0.494 24 P HA -0.117 nan 4.420 nan 0.000 0.222 24 P C 0.417 177.633 177.300 -0.139 0.000 1.147 24 P CA 1.480 64.450 63.100 -0.216 0.000 0.790 24 P CB 0.030 31.650 31.700 -0.132 0.000 0.780 25 D N -1.598 118.715 120.400 -0.146 0.000 2.336 25 D HA 0.064 4.706 4.640 0.003 0.000 0.229 25 D C 1.426 177.677 176.300 -0.082 0.000 1.061 25 D CA 0.554 54.501 54.000 -0.090 0.000 0.875 25 D CB -0.908 39.849 40.800 -0.072 0.000 0.904 25 D HN 0.218 nan 8.370 nan 0.000 0.525 26 G N -0.446 108.291 108.800 -0.105 0.000 2.195 26 G HA2 -0.263 3.698 3.960 0.003 0.000 0.246 26 G HA3 -0.263 3.698 3.960 0.003 0.000 0.246 26 G C 0.418 175.272 174.900 -0.078 0.000 0.984 26 G CA 0.251 45.303 45.100 -0.078 0.000 0.633 26 G HN 0.454 nan 8.290 nan 0.000 0.525 27 T N 2.356 116.853 114.554 -0.095 0.000 2.853 27 T HA 0.405 4.757 4.350 0.003 0.000 0.298 27 T C -0.205 174.448 174.700 -0.078 0.000 0.978 27 T CA 0.194 62.250 62.100 -0.074 0.000 1.152 27 T CB 1.071 69.897 68.868 -0.070 0.000 0.914 27 T HN 0.196 nan 8.240 nan 0.000 0.539 28 D N 2.992 123.364 120.400 -0.048 0.000 2.316 28 D HA 0.263 4.905 4.640 0.003 0.000 0.245 28 D C 1.034 177.310 176.300 -0.041 0.000 1.171 28 D CA -0.250 53.727 54.000 -0.037 0.000 0.856 28 D CB 1.112 41.904 40.800 -0.014 0.000 1.090 28 D HN 0.421 nan 8.370 nan 0.000 0.476 29 I N 1.193 121.721 120.570 -0.070 0.000 2.385 29 I HA -0.069 4.102 4.170 0.003 0.000 0.244 29 I C 0.593 176.673 176.117 -0.061 0.000 1.089 29 I CA 0.698 61.929 61.300 -0.115 0.000 1.410 29 I CB 0.353 38.164 38.000 -0.315 0.000 1.117 29 I HN 0.090 nan 8.210 nan 0.000 0.429 30 V N 2.239 122.135 119.914 -0.030 0.000 2.443 30 V HA 0.265 4.387 4.120 0.003 0.000 0.293 30 V C -0.066 176.082 176.094 0.090 0.000 1.021 30 V CA -1.049 61.293 62.300 0.071 0.000 0.848 30 V CB 1.503 33.429 31.823 0.171 0.000 0.998 30 V HN 0.080 nan 8.190 nan 0.000 0.424 31 K N 2.886 123.329 120.400 0.071 0.000 2.339 31 K HA 0.619 4.941 4.320 0.003 0.000 0.286 31 K C 0.256 176.901 176.600 0.075 0.000 1.050 31 K CA 0.368 56.688 56.287 0.056 0.000 0.956 31 K CB 1.276 33.795 32.500 0.032 0.000 0.990 31 K HN 0.998 nan 8.250 nan 0.000 0.475 32 G N 1.619 110.460 108.800 0.068 0.000 2.682 32 G HA2 0.488 4.449 3.960 0.003 0.000 0.303 32 G HA3 0.488 4.449 3.960 0.003 0.000 0.303 32 G C -0.559 174.353 174.900 0.021 0.000 1.341 32 G CA -0.556 44.577 45.100 0.053 0.000 0.784 32 G HN 0.645 nan 8.290 nan 0.000 0.497 33 G N -1.211 107.581 108.800 -0.014 0.000 2.621 33 G HA2 0.484 4.446 3.960 0.003 0.000 0.271 33 G HA3 0.484 4.446 3.960 0.003 0.000 0.271 33 G C 0.183 175.069 174.900 -0.024 0.000 1.236 33 G CA -0.372 44.709 45.100 -0.033 0.000 0.958 33 G HN 0.518 nan 8.290 nan 0.000 0.512 34 K N -1.043 119.345 120.400 -0.019 0.000 2.413 34 K HA 0.120 4.442 4.320 0.003 0.000 0.204 34 K C 1.971 178.599 176.600 0.048 0.000 1.041 34 K CA -0.011 56.287 56.287 0.019 0.000 1.082 34 K CB 0.706 33.225 32.500 0.032 0.000 0.871 34 K HN 0.374 nan 8.250 nan 0.000 0.535 35 T N 0.520 115.063 114.554 -0.018 0.000 2.867 35 T HA -0.064 4.288 4.350 0.003 0.000 0.268 35 T C 1.007 175.761 174.700 0.091 0.000 1.057 35 T CA 1.175 63.280 62.100 0.007 0.000 1.136 35 T CB 0.099 68.925 68.868 -0.070 0.000 0.874 35 T HN 0.371 nan 8.240 nan 0.000 0.466 36 G N 1.574 110.274 108.800 -0.168 0.000 2.568 36 G HA2 0.594 4.555 3.960 0.003 0.000 0.313 36 G HA3 0.594 4.555 3.960 0.003 0.000 0.313 36 G C -2.966 171.690 174.900 -0.407 0.000 1.227 36 G CA -1.673 43.192 45.100 -0.391 0.000 0.979 36 G HN -0.058 nan 8.290 nan 0.000 0.486 37 P HA 0.056 nan 4.420 nan 0.000 0.272 37 P C -0.228 177.079 177.300 0.012 0.000 1.223 37 P CA -0.654 62.157 63.100 -0.483 0.000 0.784 37 P CB 0.724 32.043 31.700 -0.635 0.000 0.923 38 N N 1.461 120.177 118.700 0.026 0.000 2.292 38 N HA -0.072 4.669 4.740 0.003 0.000 0.258 38 N C 0.625 176.178 175.510 0.072 0.000 1.261 38 N CA 0.531 53.632 53.050 0.085 0.000 0.845 38 N CB -0.225 38.309 38.487 0.078 0.000 1.064 38 N HN 0.340 nan 8.380 nan 0.000 0.471 39 L N 3.030 124.296 121.223 0.071 0.000 2.640 39 L HA 0.138 4.480 4.340 0.003 0.000 0.230 39 L C 0.210 177.059 176.870 -0.035 0.000 1.123 39 L CA -0.453 54.373 54.840 -0.024 0.000 0.900 39 L CB -0.364 41.654 42.059 -0.069 0.000 1.146 39 L HN 0.561 nan 8.230 nan 0.000 0.484 40 Y N 1.578 121.833 120.300 -0.076 0.000 2.620 40 Y HA 0.255 4.806 4.550 0.001 0.000 0.330 40 Y C 1.396 177.265 175.900 -0.051 0.000 1.186 40 Y CA 0.696 58.747 58.100 -0.083 0.000 1.467 40 Y CB 0.600 39.020 38.460 -0.066 0.000 1.262 40 Y HN 0.250 nan 8.280 nan 0.000 0.550 41 G N 3.862 112.271 108.800 -0.652 0.000 2.160 41 G HA2 -0.329 3.632 3.960 0.003 0.000 0.251 41 G HA3 -0.329 3.632 3.960 0.003 0.000 0.251 41 G C 0.751 175.570 174.900 -0.135 0.000 1.008 41 G CA 0.494 45.370 45.100 -0.373 0.000 0.724 41 G HN 0.988 nan 8.290 nan 0.000 0.514 42 V N -0.306 119.522 119.914 -0.144 0.000 2.548 42 V HA 0.076 4.198 4.120 0.003 0.000 0.249 42 V C 1.725 177.803 176.094 -0.027 0.000 1.055 42 V CA 1.715 63.965 62.300 -0.083 0.000 1.065 42 V CB 0.077 31.780 31.823 -0.201 0.000 0.681 42 V HN 0.424 nan 8.190 nan 0.000 0.462 43 V N 2.025 121.892 119.914 -0.078 0.000 2.446 43 V HA 0.551 4.672 4.120 0.003 0.000 0.276 43 V C 1.397 177.499 176.094 0.013 0.000 1.030 43 V CA 0.872 63.161 62.300 -0.019 0.000 1.033 43 V CB -0.282 31.500 31.823 -0.069 0.000 0.993 43 V HN 0.710 nan 8.190 nan 0.000 0.477 44 G N 4.307 113.154 108.800 0.078 0.000 2.175 44 G HA2 -0.254 3.708 3.960 0.003 0.000 0.244 44 G HA3 -0.254 3.708 3.960 0.003 0.000 0.244 44 G C 0.362 175.299 174.900 0.062 0.000 0.982 44 G CA 0.243 45.375 45.100 0.054 0.000 0.641 44 G HN 0.712 nan 8.290 nan 0.000 0.527 45 R N 0.961 121.528 120.500 0.111 0.000 2.357 45 R HA 0.507 4.849 4.340 0.003 0.000 0.296 45 R C 0.854 177.205 176.300 0.085 0.000 1.052 45 R CA -0.522 55.644 56.100 0.111 0.000 0.988 45 R CB 0.448 30.838 30.300 0.149 0.000 1.025 45 R HN 0.220 nan 8.270 nan 0.000 0.469 46 K N 4.536 124.950 120.400 0.024 0.000 2.524 46 K HA -0.044 4.278 4.320 0.003 0.000 0.279 46 K C 0.018 176.564 176.600 -0.090 0.000 0.993 46 K CA -0.314 55.942 56.287 -0.051 0.000 1.030 46 K CB 0.423 32.902 32.500 -0.035 0.000 0.891 46 K HN 0.435 nan 8.250 nan 0.000 0.488 47 I N 3.426 123.832 120.570 -0.273 0.000 2.826 47 I HA -0.124 4.048 4.170 0.003 0.000 0.295 47 I C 0.977 176.947 176.117 -0.244 0.000 1.213 47 I CA 1.070 62.142 61.300 -0.381 0.000 1.436 47 I CB -0.734 36.968 38.000 -0.496 0.000 1.348 47 I HN 0.940 nan 8.210 nan 0.000 0.570 48 A N 4.983 127.642 122.820 -0.268 0.000 2.610 48 A HA -0.155 4.167 4.320 0.003 0.000 0.299 48 A C 1.027 178.335 177.584 -0.461 0.000 1.487 48 A CA 1.028 52.522 52.037 -0.904 0.000 0.743 48 A CB -2.106 16.306 19.000 -0.980 0.000 1.070 48 A HN 1.033 nan 8.150 nan 0.000 0.439 49 S N -2.014 113.677 115.700 -0.015 0.000 2.730 49 S HA 0.432 4.904 4.470 0.003 0.000 0.244 49 S C 0.141 174.889 174.600 0.246 0.000 1.022 49 S CA 0.373 58.646 58.200 0.120 0.000 1.014 49 S CB 0.192 63.427 63.200 0.058 0.000 0.963 49 S HN 1.123 nan 8.310 nan 0.000 0.540 50 V N 3.129 123.282 119.914 0.398 0.000 2.479 50 V HA 0.168 4.290 4.120 0.003 0.000 0.281 50 V C 0.741 177.006 176.094 0.284 0.000 1.031 50 V CA -0.066 62.411 62.300 0.294 0.000 1.038 50 V CB 0.525 32.487 31.823 0.231 0.000 0.981 50 V HN 0.531 nan 8.190 nan 0.000 0.478 51 E N 3.458 123.770 120.200 0.187 0.000 2.415 51 E HA 0.270 4.622 4.350 0.003 0.000 0.263 51 E C 1.270 177.957 176.600 0.144 0.000 0.995 51 E CA 0.932 57.423 56.400 0.152 0.000 0.915 51 E CB 0.554 30.316 29.700 0.102 0.000 0.951 51 E HN 1.016 nan 8.360 nan 0.000 0.449 52 G N 4.045 112.921 108.800 0.128 0.000 2.199 52 G HA2 -0.314 3.648 3.960 0.003 0.000 0.254 52 G HA3 -0.314 3.648 3.960 0.003 0.000 0.254 52 G C -0.058 174.882 174.900 0.066 0.000 0.982 52 G CA 0.142 45.291 45.100 0.082 0.000 0.632 52 G HN 0.536 nan 8.290 nan 0.000 0.529 53 F N 1.799 121.719 119.950 -0.049 0.000 2.396 53 F HA 0.667 5.196 4.527 0.002 0.000 0.343 53 F C 0.641 176.314 175.800 -0.212 0.000 1.104 53 F CA -0.735 57.145 58.000 -0.200 0.000 1.161 53 F CB 0.957 39.705 39.000 -0.419 0.000 1.146 53 F HN -0.082 nan 8.300 nan 0.000 0.522 54 K N 6.229 126.012 120.400 -1.028 0.000 2.206 54 K HA 0.180 4.501 4.320 0.003 0.000 0.268 54 K C -1.239 175.059 176.600 -0.504 0.000 1.111 54 K CA -0.124 55.824 56.287 -0.565 0.000 0.955 54 K CB 0.028 32.263 32.500 -0.441 0.000 1.406 54 K HN 0.477 nan 8.250 nan 0.000 0.427 55 Y N 0.193 120.528 120.300 0.058 0.000 2.299 55 Y HA 0.248 4.799 4.550 0.002 0.000 0.335 55 Y C 1.572 177.558 175.900 0.142 0.000 1.287 55 Y CA -0.045 58.214 58.100 0.264 0.000 1.424 55 Y CB 0.647 39.287 38.460 0.301 0.000 1.326 55 Y HN 0.543 nan 8.280 nan 0.000 0.567 56 G N 0.455 109.477 108.800 0.370 0.000 2.572 56 G HA2 0.036 3.998 3.960 0.003 0.000 0.261 56 G HA3 0.036 3.998 3.960 0.003 0.000 0.261 56 G C 0.165 175.185 174.900 0.201 0.000 1.197 56 G CA -0.482 44.758 45.100 0.233 0.000 0.870 56 G HN 0.681 nan 8.290 nan 0.000 0.548 57 D N 0.693 121.176 120.400 0.139 0.000 2.144 57 D HA -0.101 4.541 4.640 0.003 0.000 0.199 57 D C 2.551 178.913 176.300 0.104 0.000 0.984 57 D CA 1.564 55.628 54.000 0.106 0.000 0.834 57 D CB -0.452 40.394 40.800 0.078 0.000 0.955 57 D HN 0.457 nan 8.370 nan 0.000 0.465 58 G N 0.949 109.825 108.800 0.127 0.000 2.433 58 G HA2 -0.232 3.729 3.960 0.003 0.000 0.216 58 G HA3 -0.232 3.729 3.960 0.003 0.000 0.216 58 G C 1.699 176.678 174.900 0.131 0.000 1.186 58 G CA 0.272 45.447 45.100 0.125 0.000 0.779 58 G HN 0.323 nan 8.290 nan 0.000 0.543 59 I N 0.193 120.872 120.570 0.182 0.000 2.439 59 I HA 0.019 4.190 4.170 0.003 0.000 0.251 59 I C 2.507 178.644 176.117 0.033 0.000 1.139 59 I CA 0.472 61.867 61.300 0.158 0.000 1.438 59 I CB 0.060 38.196 38.000 0.226 0.000 1.085 59 I HN 0.132 nan 8.210 nan 0.000 0.427 60 L N 0.498 121.749 121.223 0.047 0.000 2.093 60 L HA -0.223 4.119 4.340 0.003 0.000 0.208 60 L C 2.460 179.327 176.870 -0.005 0.000 1.085 60 L CA 1.507 56.349 54.840 0.003 0.000 0.755 60 L CB -0.599 41.494 42.059 0.057 0.000 0.904 60 L HN 0.316 nan 8.230 nan 0.000 0.435 61 E N 0.258 120.466 120.200 0.014 0.000 2.077 61 E HA -0.193 4.159 4.350 0.003 0.000 0.193 61 E C 2.215 178.794 176.600 -0.036 0.000 0.989 61 E CA 1.428 57.825 56.400 -0.005 0.000 0.800 61 E CB 0.087 29.791 29.700 0.006 0.000 0.746 61 E HN 0.217 nan 8.360 nan 0.000 0.452 62 V N 1.340 121.230 119.914 -0.041 0.000 2.282 62 V HA -0.323 3.799 4.120 0.003 0.000 0.249 62 V C 2.485 178.516 176.094 -0.105 0.000 1.057 62 V CA 2.040 64.285 62.300 -0.092 0.000 1.032 62 V CB -0.880 30.892 31.823 -0.086 0.000 0.645 62 V HN 0.506 nan 8.190 nan 0.000 0.447 63 A N -0.820 121.940 122.820 -0.099 0.000 1.930 63 A HA -0.235 4.087 4.320 0.003 0.000 0.217 63 A C 2.300 179.837 177.584 -0.079 0.000 1.175 63 A CA 1.796 53.765 52.037 -0.113 0.000 0.627 63 A CB -0.448 18.473 19.000 -0.131 0.000 0.815 63 A HN 0.633 nan 8.150 nan 0.000 0.443 64 E N 0.053 120.219 120.200 -0.057 0.000 2.047 64 E HA -0.184 4.168 4.350 0.003 0.000 0.191 64 E C 1.788 178.361 176.600 -0.045 0.000 0.987 64 E CA 1.327 57.704 56.400 -0.040 0.000 0.799 64 E CB -0.077 29.609 29.700 -0.024 0.000 0.752 64 E HN 0.609 nan 8.360 nan 0.000 0.449 65 K N -0.069 120.298 120.400 -0.054 0.000 2.296 65 K HA 0.040 4.362 4.320 0.003 0.000 0.200 65 K C 0.169 176.729 176.600 -0.066 0.000 1.048 65 K CA 0.527 56.781 56.287 -0.056 0.000 0.966 65 K CB 0.195 32.657 32.500 -0.062 0.000 0.754 65 K HN 0.079 nan 8.250 nan 0.000 0.466 66 N N 1.059 119.711 118.700 -0.080 0.000 2.790 66 N HA 0.127 4.869 4.740 0.003 0.000 0.256 66 N C -2.579 172.881 175.510 -0.083 0.000 1.409 66 N CA -1.019 51.980 53.050 -0.085 0.000 0.799 66 N CB 1.600 40.020 38.487 -0.111 0.000 1.170 66 N HN -0.108 nan 8.380 nan 0.000 0.507 67 P HA -0.101 nan 4.420 nan 0.000 0.222 67 P C 0.803 178.069 177.300 -0.056 0.000 1.147 67 P CA 1.207 64.274 63.100 -0.055 0.000 0.790 67 P CB 0.232 31.909 31.700 -0.039 0.000 0.780 68 D N -2.277 118.089 120.400 -0.057 0.000 2.349 68 D HA 0.012 4.654 4.640 0.003 0.000 0.214 68 D C 0.616 176.876 176.300 -0.067 0.000 1.063 68 D CA -0.131 53.838 54.000 -0.051 0.000 0.847 68 D CB -0.616 40.160 40.800 -0.040 0.000 0.933 68 D HN 0.166 nan 8.370 nan 0.000 0.513 69 M N 2.022 121.565 119.600 -0.095 0.000 2.200 69 M HA 0.237 4.718 4.480 0.003 0.000 0.355 69 M C -0.534 175.668 176.300 -0.164 0.000 1.283 69 M CA -0.417 54.807 55.300 -0.127 0.000 1.124 69 M CB 1.112 33.615 32.600 -0.163 0.000 1.625 69 M HN -0.046 nan 8.290 nan 0.000 0.463 70 V N 2.263 122.091 119.914 -0.143 0.000 3.046 70 V HA 0.597 4.719 4.120 0.003 0.000 0.316 70 V C -1.451 174.562 176.094 -0.135 0.000 1.104 70 V CA -1.040 61.181 62.300 -0.133 0.000 1.006 70 V CB 1.422 33.228 31.823 -0.029 0.000 1.058 70 V HN 1.005 nan 8.190 nan 0.000 0.440 71 W N 2.422 123.706 121.300 -0.027 0.000 2.446 71 W HA 0.553 5.213 4.660 0.001 0.000 0.316 71 W C 0.994 177.498 176.519 -0.026 0.000 1.376 71 W CA 0.379 57.699 57.345 -0.042 0.000 1.300 71 W CB 1.077 30.481 29.460 -0.094 0.000 1.351 71 W HN 0.916 nan 8.180 nan 0.000 0.530 72 S N 1.374 117.222 115.700 0.247 0.000 2.687 72 S HA 0.283 4.755 4.470 0.003 0.000 0.283 72 S C 0.849 175.548 174.600 0.164 0.000 1.170 72 S CA -0.774 57.522 58.200 0.160 0.000 1.008 72 S CB 1.647 64.917 63.200 0.117 0.000 1.026 72 S HN 0.635 nan 8.310 nan 0.000 0.541 73 E N 0.831 121.088 120.200 0.095 0.000 2.110 73 E HA -0.147 4.204 4.350 0.003 0.000 0.193 73 E C 2.277 178.930 176.600 0.088 0.000 0.988 73 E CA 1.276 57.716 56.400 0.067 0.000 0.804 73 E CB -0.455 29.266 29.700 0.035 0.000 0.745 73 E HN 0.789 nan 8.360 nan 0.000 0.458 74 A N 1.798 124.682 122.820 0.106 0.000 1.877 74 A HA -0.226 4.095 4.320 0.003 0.000 0.216 74 A C 1.810 179.503 177.584 0.182 0.000 1.186 74 A CA 1.715 53.825 52.037 0.122 0.000 0.620 74 A CB -0.343 18.725 19.000 0.114 0.000 0.822 74 A HN 0.106 nan 8.150 nan 0.000 0.443 75 D N -0.048 120.503 120.400 0.252 0.000 2.117 75 D HA -0.091 4.551 4.640 0.003 0.000 0.198 75 D C 1.994 178.460 176.300 0.276 0.000 0.982 75 D CA 0.978 55.212 54.000 0.389 0.000 0.828 75 D CB -0.272 40.819 40.800 0.484 0.000 0.967 75 D HN 0.436 nan 8.370 nan 0.000 0.464 76 L N 0.639 121.985 121.223 0.206 0.000 2.046 76 L HA -0.159 4.183 4.340 0.003 0.000 0.208 76 L C 2.574 179.421 176.870 -0.038 0.000 1.077 76 L CA 0.697 55.496 54.840 -0.067 0.000 0.747 76 L CB -0.276 41.700 42.059 -0.138 0.000 0.896 76 L HN 0.011 nan 8.230 nan 0.000 0.432 77 I N -0.348 120.240 120.570 0.029 0.000 2.163 77 I HA -0.312 3.859 4.170 0.003 0.000 0.243 77 I C 2.493 178.633 176.117 0.038 0.000 1.085 77 I CA 1.482 62.800 61.300 0.030 0.000 1.347 77 I CB -0.281 37.749 38.000 0.050 0.000 1.044 77 I HN 0.298 nan 8.210 nan 0.000 0.408 78 E N -0.159 120.098 120.200 0.095 0.000 2.051 78 E HA -0.280 4.071 4.350 0.003 0.000 0.192 78 E C 2.125 178.758 176.600 0.056 0.000 0.991 78 E CA 1.569 58.058 56.400 0.149 0.000 0.799 78 E CB -0.288 29.625 29.700 0.354 0.000 0.748 78 E HN 0.486 nan 8.360 nan 0.000 0.449 79 Y N 1.497 121.605 120.300 -0.320 0.000 2.181 79 Y HA -0.218 4.335 4.550 0.004 0.000 0.288 79 Y C 2.265 178.045 175.900 -0.200 0.000 1.146 79 Y CA 1.540 59.370 58.100 -0.450 0.000 1.164 79 Y CB -0.218 37.762 38.460 -0.801 0.000 0.982 79 Y HN -0.027 nan 8.280 nan 0.000 0.515 80 V N -3.176 116.628 119.914 -0.184 0.000 2.809 80 V HA -0.121 4.001 4.120 0.003 0.000 0.256 80 V C 1.808 177.809 176.094 -0.154 0.000 1.080 80 V CA 2.123 64.311 62.300 -0.187 0.000 1.102 80 V CB -1.173 30.605 31.823 -0.074 0.000 0.705 80 V HN 0.416 nan 8.190 nan 0.000 0.475 81 T N 0.138 114.628 114.554 -0.107 0.000 2.812 81 T HA -0.012 4.340 4.350 0.003 0.000 0.264 81 T C 0.675 175.309 174.700 -0.109 0.000 1.042 81 T CA 1.864 63.914 62.100 -0.084 0.000 1.140 81 T CB -0.214 68.640 68.868 -0.023 0.000 0.870 81 T HN 0.633 nan 8.240 nan 0.000 0.445 82 D N -0.564 119.776 120.400 -0.101 0.000 2.362 82 D HA 0.228 4.870 4.640 0.003 0.000 0.232 82 D C -2.373 173.893 176.300 -0.056 0.000 1.329 82 D CA -1.419 52.534 54.000 -0.078 0.000 0.944 82 D CB 1.463 42.257 40.800 -0.010 0.000 1.471 82 D HN -0.110 nan 8.370 nan 0.000 0.533 83 P HA -0.153 nan 4.420 nan 0.000 0.215 83 P C 1.355 178.756 177.300 0.168 0.000 1.153 83 P CA 1.186 64.141 63.100 -0.242 0.000 0.853 83 P CB 0.546 31.984 31.700 -0.438 0.000 0.788 84 K N 0.368 120.841 120.400 0.121 0.000 2.002 84 K HA -0.099 4.223 4.320 0.003 0.000 0.209 84 K C -0.762 175.949 176.600 0.184 0.000 1.048 84 K CA 2.009 58.394 56.287 0.163 0.000 0.930 84 K CB -2.083 30.477 32.500 0.101 0.000 0.714 84 K HN 0.092 nan 8.250 nan 0.000 0.438 85 P HA -0.130 nan 4.420 nan 0.000 0.218 85 P C 0.877 178.298 177.300 0.202 0.000 1.148 85 P CA 1.065 64.249 63.100 0.139 0.000 0.822 85 P CB -0.256 31.509 31.700 0.107 0.000 0.784 86 W N 0.736 122.102 121.300 0.110 0.000 2.335 86 W HA -0.155 4.506 4.660 0.002 0.000 0.311 86 W C 2.169 178.780 176.519 0.154 0.000 1.213 86 W CA 1.398 58.842 57.345 0.163 0.000 1.274 86 W CB -0.933 28.703 29.460 0.294 0.000 1.148 86 W HN -0.224 nan 8.180 nan 0.000 0.498 87 L N -0.478 121.006 121.223 0.435 0.000 2.046 87 L HA -0.264 4.078 4.340 0.003 0.000 0.208 87 L C 2.241 179.126 176.870 0.025 0.000 1.077 87 L CA 1.276 56.251 54.840 0.225 0.000 0.747 87 L CB -1.264 40.986 42.059 0.318 0.000 0.896 87 L HN -0.127 nan 8.230 nan 0.000 0.432 88 V N -0.071 119.874 119.914 0.052 0.000 2.343 88 V HA -0.315 3.806 4.120 0.003 0.000 0.247 88 V C 2.482 178.540 176.094 -0.060 0.000 1.051 88 V CA 2.086 64.389 62.300 0.006 0.000 1.036 88 V CB -0.524 31.317 31.823 0.030 0.000 0.654 88 V HN 0.532 nan 8.190 nan 0.000 0.451 89 E N 0.045 120.187 120.200 -0.097 0.000 2.085 89 E HA -0.268 4.084 4.350 0.003 0.000 0.194 89 E C 2.156 178.610 176.600 -0.242 0.000 0.994 89 E CA 1.309 57.613 56.400 -0.159 0.000 0.801 89 E CB 0.055 29.641 29.700 -0.190 0.000 0.743 89 E HN 0.384 nan 8.360 nan 0.000 0.453 90 K N -0.277 119.894 120.400 -0.381 0.000 2.186 90 K HA -0.026 4.296 4.320 0.003 0.000 0.202 90 K C 2.292 178.749 176.600 -0.238 0.000 1.052 90 K CA 1.595 57.630 56.287 -0.421 0.000 0.965 90 K CB -0.403 31.651 32.500 -0.743 0.000 0.746 90 K HN 0.367 nan 8.250 nan 0.000 0.457 91 T N -3.057 111.398 114.554 -0.164 0.000 3.035 91 T HA 0.145 4.496 4.350 0.003 0.000 0.259 91 T C 1.445 176.103 174.700 -0.070 0.000 1.078 91 T CA 0.803 62.847 62.100 -0.093 0.000 1.132 91 T CB 0.007 68.847 68.868 -0.046 0.000 0.900 91 T HN 0.268 nan 8.240 nan 0.000 0.480 92 G N 1.510 110.267 108.800 -0.071 0.000 2.143 92 G HA2 -0.206 3.756 3.960 0.003 0.000 0.248 92 G HA3 -0.206 3.756 3.960 0.003 0.000 0.248 92 G C -0.303 174.581 174.900 -0.028 0.000 0.991 92 G CA 0.187 45.257 45.100 -0.049 0.000 0.689 92 G HN 0.759 nan 8.290 nan 0.000 0.522 93 D N 0.177 120.566 120.400 -0.019 0.000 2.453 93 D HA 0.540 5.182 4.640 0.003 0.000 0.238 93 D C 1.651 177.956 176.300 0.009 0.000 1.088 93 D CA 0.189 54.188 54.000 -0.003 0.000 0.854 93 D CB 0.957 41.759 40.800 0.003 0.000 1.076 93 D HN 0.200 nan 8.370 nan 0.000 0.533 94 S N 2.457 118.163 115.700 0.009 0.000 2.440 94 S HA -0.140 4.332 4.470 0.003 0.000 0.238 94 S C 1.508 176.124 174.600 0.026 0.000 1.010 94 S CA 0.798 59.008 58.200 0.017 0.000 0.972 94 S CB -0.034 63.174 63.200 0.013 0.000 0.774 94 S HN 0.409 nan 8.310 nan 0.000 0.501 95 A N 0.750 123.585 122.820 0.026 0.000 2.415 95 A HA 0.762 5.084 4.320 0.003 0.000 0.248 95 A C 0.919 178.529 177.584 0.045 0.000 1.299 95 A CA 0.026 52.083 52.037 0.033 0.000 0.899 95 A CB -0.737 18.279 19.000 0.027 0.000 0.997 95 A HN 0.767 nan 8.150 nan 0.000 0.506 96 A N 1.059 123.909 122.820 0.050 0.000 2.567 96 A HA 0.271 4.593 4.320 0.003 0.000 0.240 96 A C 0.373 178.010 177.584 0.090 0.000 1.053 96 A CA 0.388 52.466 52.037 0.068 0.000 0.755 96 A CB -0.080 18.966 19.000 0.076 0.000 0.978 96 A HN 0.496 nan 8.150 nan 0.000 0.507 97 K N 1.337 121.793 120.400 0.095 0.000 2.205 97 K HA 0.451 4.773 4.320 0.003 0.000 0.279 97 K C -0.104 176.583 176.600 0.145 0.000 1.027 97 K CA -0.062 56.287 56.287 0.104 0.000 0.932 97 K CB 1.342 33.895 32.500 0.089 0.000 1.032 97 K HN 0.702 nan 8.250 nan 0.000 0.466 98 T N 1.130 115.773 114.554 0.149 0.000 2.893 98 T HA 0.232 4.584 4.350 0.003 0.000 0.293 98 T C 0.094 174.895 174.700 0.168 0.000 1.027 98 T CA -0.780 61.436 62.100 0.193 0.000 0.988 98 T CB 1.001 69.992 68.868 0.204 0.000 1.043 98 T HN 0.502 nan 8.240 nan 0.000 0.461 99 K N 2.345 122.866 120.400 0.203 0.000 2.458 99 K HA 0.176 4.498 4.320 0.003 0.000 0.194 99 K C 0.364 177.055 176.600 0.152 0.000 1.024 99 K CA 0.095 56.483 56.287 0.167 0.000 1.108 99 K CB 0.117 32.736 32.500 0.199 0.000 0.846 99 K HN 0.529 nan 8.250 nan 0.000 0.518 100 K N -0.542 119.954 120.400 0.159 0.000 2.578 100 K HA 0.112 4.434 4.320 0.003 0.000 0.269 100 K C -0.280 176.387 176.600 0.112 0.000 0.941 100 K CA -0.445 55.922 56.287 0.134 0.000 0.847 100 K CB 1.566 34.159 32.500 0.155 0.000 1.397 100 K HN -0.082 nan 8.250 nan 0.000 0.422 101 T N -0.462 114.151 114.554 0.098 0.000 3.058 101 T HA 0.182 4.534 4.350 0.003 0.000 0.278 101 T C 0.124 174.848 174.700 0.041 0.000 0.974 101 T CA -0.289 61.845 62.100 0.056 0.000 0.893 101 T CB -0.314 68.582 68.868 0.046 0.000 1.138 101 T HN 0.390 nan 8.240 nan 0.000 0.529 102 F N 3.764 123.684 119.950 -0.051 0.000 2.612 102 F HA 0.311 4.839 4.527 0.003 0.000 0.389 102 F C 0.251 175.994 175.800 -0.094 0.000 1.055 102 F CA -0.153 57.809 58.000 -0.063 0.000 1.232 102 F CB 0.316 39.281 39.000 -0.058 0.000 1.044 102 F HN -0.001 nan 8.300 nan 0.000 0.560 103 K N 6.747 126.693 120.400 -0.757 0.000 2.221 103 K HA 0.518 4.839 4.320 0.003 0.000 0.258 103 K C -1.482 174.672 176.600 -0.743 0.000 0.944 103 K CA -1.084 54.871 56.287 -0.552 0.000 0.823 103 K CB 2.080 34.381 32.500 -0.332 0.000 1.113 103 K HN 0.524 nan 8.250 nan 0.000 0.431 104 L N 2.419 123.409 121.223 -0.388 0.000 2.277 104 L HA 0.364 4.706 4.340 0.003 0.000 0.284 104 L C 0.800 177.583 176.870 -0.145 0.000 1.028 104 L CA 0.348 55.049 54.840 -0.232 0.000 0.835 104 L CB 1.149 43.174 42.059 -0.057 0.000 1.215 104 L HN 0.859 nan 8.230 nan 0.000 0.425 105 G N 4.596 113.315 108.800 -0.135 0.000 2.430 105 G HA2 -0.016 3.946 3.960 0.003 0.000 0.216 105 G HA3 -0.016 3.946 3.960 0.003 0.000 0.216 105 G C 0.338 175.209 174.900 -0.049 0.000 1.146 105 G CA 0.387 45.434 45.100 -0.088 0.000 0.793 105 G HN 0.582 nan 8.290 nan 0.000 0.537 106 K N -1.632 118.745 120.400 -0.037 0.000 2.444 106 K HA 0.491 4.812 4.320 0.003 0.000 0.252 106 K C -0.241 176.355 176.600 -0.005 0.000 0.993 106 K CA -0.655 55.622 56.287 -0.017 0.000 0.847 106 K CB 0.908 33.400 32.500 -0.014 0.000 1.340 106 K HN 0.011 nan 8.250 nan 0.000 0.446 107 N N 0.347 119.048 118.700 0.003 0.000 2.741 107 N HA -0.230 4.512 4.740 0.003 0.000 0.250 107 N C 0.006 175.529 175.510 0.022 0.000 1.115 107 N CA 0.950 54.007 53.050 0.012 0.000 0.724 107 N CB -1.060 37.435 38.487 0.013 0.000 1.090 107 N HN 0.637 nan 8.380 nan 0.000 0.558 108 Q N 0.265 120.075 119.800 0.016 0.000 2.079 108 Q HA 0.063 4.405 4.340 0.003 0.000 0.200 108 Q C 2.355 178.372 176.000 0.028 0.000 0.974 108 Q CA 1.727 57.542 55.803 0.019 0.000 0.840 108 Q CB -0.049 28.693 28.738 0.006 0.000 0.898 108 Q HN 0.605 nan 8.270 nan 0.000 0.430 109 A N 1.160 123.995 122.820 0.026 0.000 1.972 109 A HA -0.227 4.095 4.320 0.003 0.000 0.219 109 A C 1.469 179.075 177.584 0.036 0.000 1.169 109 A CA 1.739 53.793 52.037 0.028 0.000 0.635 109 A CB -0.440 18.574 19.000 0.023 0.000 0.810 109 A HN 0.254 nan 8.150 nan 0.000 0.446 110 D N -0.173 120.251 120.400 0.040 0.000 2.097 110 D HA -0.093 4.549 4.640 0.003 0.000 0.197 110 D C 2.091 178.445 176.300 0.091 0.000 0.984 110 D CA 1.445 55.476 54.000 0.052 0.000 0.826 110 D CB -0.574 40.249 40.800 0.037 0.000 0.973 110 D HN 0.216 nan 8.370 nan 0.000 0.460 111 V N 1.040 121.013 119.914 0.098 0.000 2.332 111 V HA -0.200 3.922 4.120 0.003 0.000 0.248 111 V C 2.656 178.850 176.094 0.166 0.000 1.055 111 V CA 1.048 63.449 62.300 0.168 0.000 1.038 111 V CB -0.400 31.520 31.823 0.161 0.000 0.651 111 V HN 0.052 nan 8.190 nan 0.000 0.450 112 V N 0.137 120.099 119.914 0.081 0.000 2.427 112 V HA -0.201 3.920 4.120 0.003 0.000 0.248 112 V C 2.670 178.773 176.094 0.015 0.000 1.051 112 V CA 1.727 64.043 62.300 0.027 0.000 1.048 112 V CB -1.005 30.821 31.823 0.005 0.000 0.666 112 V HN 0.558 nan 8.190 nan 0.000 0.456 113 A N -0.191 122.653 122.820 0.040 0.000 1.908 113 A HA -0.260 4.062 4.320 0.003 0.000 0.218 113 A C 2.104 179.702 177.584 0.023 0.000 1.181 113 A CA 2.103 54.153 52.037 0.021 0.000 0.627 113 A CB -0.706 18.316 19.000 0.036 0.000 0.818 113 A HN 0.532 nan 8.150 nan 0.000 0.445 114 F N 0.691 120.604 119.950 -0.061 0.000 2.102 114 F HA -0.134 4.396 4.527 0.005 0.000 0.298 114 F C 1.898 177.640 175.800 -0.096 0.000 1.105 114 F CA 1.729 59.685 58.000 -0.074 0.000 1.239 114 F CB -0.425 38.543 39.000 -0.053 0.000 0.991 114 F HN 0.139 nan 8.300 nan 0.000 0.474 115 L N -0.012 121.086 121.223 -0.208 0.000 2.083 115 L HA -0.203 4.139 4.340 0.003 0.000 0.209 115 L C 2.782 179.469 176.870 -0.305 0.000 1.083 115 L CA 1.153 55.802 54.840 -0.318 0.000 0.752 115 L CB -1.282 40.677 42.059 -0.166 0.000 0.899 115 L HN 0.272 nan 8.230 nan 0.000 0.433 116 A N -0.544 122.144 122.820 -0.219 0.000 1.933 116 A HA -0.276 4.046 4.320 0.003 0.000 0.218 116 A C 2.276 179.694 177.584 -0.276 0.000 1.175 116 A CA 1.697 53.613 52.037 -0.201 0.000 0.628 116 A CB -0.542 18.384 19.000 -0.123 0.000 0.814 116 A HN 0.481 nan 8.150 nan 0.000 0.444 117 Q N -0.964 118.622 119.800 -0.358 0.000 2.135 117 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 117 Q C 0.636 176.231 176.000 -0.675 0.000 0.981 117 Q CA 1.497 57.002 55.803 -0.496 0.000 0.856 117 Q CB -0.116 28.265 28.738 -0.596 0.000 0.902 117 Q HN 0.802 nan 8.270 nan 0.000 0.425 118 H N -0.847 117.950 119.070 -0.454 0.000 2.550 118 H HA 0.279 4.836 4.556 0.002 0.000 0.304 118 H C -0.394 174.513 175.328 -0.701 0.000 1.086 118 H CA 0.022 55.768 56.048 -0.502 0.000 1.089 118 H CB 0.622 30.059 29.762 -0.542 0.000 1.528 118 H HN -0.018 nan 8.280 nan 0.000 0.539 119 S N 2.229 117.660 115.700 -0.449 0.000 2.062 119 S HA 0.135 4.606 4.470 0.003 0.000 0.163 119 S C -1.558 172.889 174.600 -0.255 0.000 1.612 119 S CA -0.778 57.175 58.200 -0.411 0.000 1.251 119 S CB 1.342 64.374 63.200 -0.280 0.000 1.174 119 S HN 0.317 nan 8.310 nan 0.000 0.428 120 P HA -0.003 nan 4.420 nan 0.000 0.223 120 P C 0.215 177.475 177.300 -0.067 0.000 1.151 120 P CA 0.920 63.951 63.100 -0.115 0.000 0.787 120 P CB 0.210 31.877 31.700 -0.056 0.000 0.788 121 D N -0.262 120.105 120.400 -0.054 0.000 2.368 121 D HA 0.180 4.822 4.640 0.003 0.000 0.218 121 D C 0.503 176.786 176.300 -0.028 0.000 1.112 121 D CA -0.100 53.888 54.000 -0.021 0.000 0.834 121 D CB 0.330 41.138 40.800 0.013 0.000 0.953 121 D HN 0.076 nan 8.370 nan 0.000 0.505 122 A N 0.932 123.722 122.820 -0.051 0.000 2.548 122 A HA 0.466 4.788 4.320 0.003 0.000 0.247 122 A C 0.902 178.472 177.584 -0.023 0.000 1.067 122 A CA 0.708 52.722 52.037 -0.040 0.000 0.757 122 A CB 0.240 19.206 19.000 -0.056 0.000 0.996 122 A HN 0.277 nan 8.150 nan 0.000 0.504 123 G N 0.000 108.793 108.800 -0.011 0.000 5.446 123 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 123 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 123 G CA 0.000 nan 45.100 nan 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925