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 1eo6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKWMFKEDHS LEHRCVESAK IRAKYPDRVP VIVEKVSGSQ IVDIDKRKYL DATA SEQUENCE VPSDITVAQF MWIIRKRIQL PSEKAIFLFV DKTVPQSSLT MGQLYEKEKD DATA SEQUENCE EDGFLYVAYS GENTFGF 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 K N 1.733 122.082 120.400 -0.084 0.000 2.240 2 K HA 0.473 4.794 4.320 0.001 0.000 0.271 2 K C -2.073 174.505 176.600 -0.035 0.000 1.018 2 K CA -0.328 55.969 56.287 0.018 0.000 0.874 2 K CB 0.923 33.428 32.500 0.008 0.000 1.098 2 K HN 0.484 nan 8.250 nan 0.000 0.458 3 W N 6.003 127.333 121.300 0.049 0.000 2.338 3 W HA 0.245 4.899 4.660 -0.010 0.000 0.307 3 W C 1.068 177.665 176.519 0.130 0.000 1.167 3 W CA -0.651 56.766 57.345 0.120 0.000 1.208 3 W CB 0.800 30.358 29.460 0.164 0.000 1.228 3 W HN 0.579 nan 8.180 nan 0.000 0.499 4 M N 2.049 121.834 119.600 0.308 0.000 2.213 4 M HA -0.190 4.290 4.480 0.001 0.000 0.263 4 M C 1.917 178.378 176.300 0.269 0.000 1.062 4 M CA 1.594 57.023 55.300 0.215 0.000 1.105 4 M CB -0.467 32.231 32.600 0.163 0.000 1.385 4 M HN 0.532 nan 8.290 nan 0.000 0.417 5 F N 1.544 121.664 119.950 0.283 0.000 2.171 5 F HA -0.166 4.361 4.527 0.000 0.000 0.300 5 F C 2.144 178.105 175.800 0.268 0.000 1.090 5 F CA 1.632 59.806 58.000 0.290 0.000 1.293 5 F CB -0.108 39.063 39.000 0.285 0.000 1.013 5 F HN -0.031 nan 8.300 nan 0.000 0.486 6 K N -0.145 120.424 120.400 0.282 0.000 2.228 6 K HA -0.082 4.239 4.320 0.001 0.000 0.202 6 K C 1.874 178.482 176.600 0.014 0.000 1.051 6 K CA 1.165 57.516 56.287 0.107 0.000 0.960 6 K CB -0.137 32.444 32.500 0.134 0.000 0.743 6 K HN 0.374 nan 8.250 nan 0.000 0.458 7 E N 0.907 121.127 120.200 0.033 0.000 2.150 7 E HA -0.148 4.203 4.350 0.001 0.000 0.193 7 E C 1.107 177.627 176.600 -0.134 0.000 0.985 7 E CA 0.929 57.313 56.400 -0.026 0.000 0.814 7 E CB 0.102 29.804 29.700 0.004 0.000 0.752 7 E HN 0.255 nan 8.360 nan 0.000 0.466 8 D N -0.528 119.721 120.400 -0.252 0.000 2.305 8 D HA 0.005 4.646 4.640 0.001 0.000 0.206 8 D C 0.299 176.101 176.300 -0.830 0.000 0.974 8 D CA 0.818 54.498 54.000 -0.532 0.000 0.871 8 D CB 0.233 40.627 40.800 -0.677 0.000 0.947 8 D HN 0.197 nan 8.370 nan 0.000 0.516 9 H N -0.246 118.624 119.070 -0.334 0.000 2.667 9 H HA 0.301 4.857 4.556 0.000 0.000 0.353 9 H C 0.227 175.440 175.328 -0.191 0.000 1.072 9 H CA -0.720 55.096 56.048 -0.387 0.000 1.214 9 H CB 1.729 31.143 29.762 -0.581 0.000 1.600 9 H HN -0.108 nan 8.280 nan 0.000 0.527 10 S N 1.569 117.273 115.700 0.007 0.000 2.589 10 S HA -0.011 4.460 4.470 0.001 0.000 0.265 10 S C 1.461 176.123 174.600 0.104 0.000 1.342 10 S CA -0.657 57.572 58.200 0.048 0.000 1.005 10 S CB 0.965 64.199 63.200 0.056 0.000 0.909 10 S HN 0.536 nan 8.310 nan 0.000 0.555 11 L N 0.992 122.265 121.223 0.084 0.000 2.042 11 L HA -0.050 4.291 4.340 0.001 0.000 0.210 11 L C 2.251 179.194 176.870 0.123 0.000 1.076 11 L CA 2.067 56.968 54.840 0.102 0.000 0.749 11 L CB -1.379 40.721 42.059 0.069 0.000 0.893 11 L HN 0.824 nan 8.230 nan 0.000 0.432 12 E N -1.018 119.247 120.200 0.107 0.000 2.058 12 E HA -0.270 4.081 4.350 0.001 0.000 0.194 12 E C 2.191 178.867 176.600 0.126 0.000 0.997 12 E CA 1.718 58.178 56.400 0.100 0.000 0.801 12 E CB -0.466 29.283 29.700 0.082 0.000 0.746 12 E HN 0.772 nan 8.360 nan 0.000 0.450 13 H N 0.170 119.277 119.070 0.063 0.000 2.353 13 H HA 0.021 4.577 4.556 0.000 0.000 0.300 13 H C 1.948 177.333 175.328 0.095 0.000 1.090 13 H CA 1.780 57.867 56.048 0.065 0.000 1.327 13 H CB 0.192 29.991 29.762 0.060 0.000 1.383 13 H HN -0.048 nan 8.280 nan 0.000 0.508 14 R N -0.661 119.999 120.500 0.268 0.000 2.073 14 R HA -0.114 4.226 4.340 0.001 0.000 0.234 14 R C 2.820 179.336 176.300 0.359 0.000 1.134 14 R CA 1.250 57.567 56.100 0.363 0.000 0.952 14 R CB -0.931 29.582 30.300 0.355 0.000 0.850 14 R HN 0.389 nan 8.270 nan 0.000 0.433 15 C N 0.232 119.663 119.300 0.218 0.000 2.413 15 C HA -0.085 4.376 4.460 0.001 0.000 0.276 15 C C 2.562 177.592 174.990 0.066 0.000 1.248 15 C CA 0.809 59.910 59.018 0.138 0.000 1.742 15 C CB -0.685 27.113 27.740 0.097 0.000 2.017 15 C HN 0.318 nan 8.230 nan 0.000 0.481 16 V N 0.490 120.422 119.914 0.030 0.000 2.358 16 V HA -0.191 3.930 4.120 0.001 0.000 0.246 16 V C 2.410 178.479 176.094 -0.041 0.000 1.047 16 V CA 2.357 64.643 62.300 -0.022 0.000 1.035 16 V CB -0.861 30.930 31.823 -0.055 0.000 0.658 16 V HN 0.670 nan 8.190 nan 0.000 0.452 17 E N 0.982 121.160 120.200 -0.036 0.000 2.058 17 E HA -0.245 4.106 4.350 0.001 0.000 0.194 17 E C 2.320 178.899 176.600 -0.035 0.000 0.997 17 E CA 1.847 58.250 56.400 0.004 0.000 0.801 17 E CB -0.170 29.615 29.700 0.141 0.000 0.746 17 E HN 0.729 nan 8.360 nan 0.000 0.450 18 S N 0.279 115.903 115.700 -0.126 0.000 2.383 18 S HA -0.037 4.434 4.470 0.001 0.000 0.227 18 S C 2.223 176.715 174.600 -0.179 0.000 1.026 18 S CA 0.823 58.787 58.200 -0.392 0.000 0.981 18 S CB -0.266 62.564 63.200 -0.617 0.000 0.818 18 S HN 0.397 nan 8.310 nan 0.000 0.472 19 A N 2.812 125.580 122.820 -0.088 0.000 1.908 19 A HA -0.095 4.226 4.320 0.001 0.000 0.218 19 A C 2.292 179.842 177.584 -0.057 0.000 1.181 19 A CA 1.529 53.533 52.037 -0.053 0.000 0.627 19 A CB -0.522 18.461 19.000 -0.028 0.000 0.818 19 A HN 0.446 nan 8.150 nan 0.000 0.445 20 K N -0.806 119.560 120.400 -0.055 0.000 2.026 20 K HA -0.085 4.236 4.320 0.001 0.000 0.208 20 K C 1.835 178.405 176.600 -0.051 0.000 1.048 20 K CA 1.269 57.526 56.287 -0.050 0.000 0.929 20 K CB -0.637 31.840 32.500 -0.039 0.000 0.713 20 K HN 0.478 nan 8.250 nan 0.000 0.439 21 I N 1.568 122.112 120.570 -0.044 0.000 2.353 21 I HA -0.174 3.996 4.170 0.001 0.000 0.248 21 I C 2.253 178.371 176.117 0.000 0.000 1.119 21 I CA 1.143 62.449 61.300 0.009 0.000 1.417 21 I CB -0.019 37.976 38.000 -0.008 0.000 1.078 21 I HN 0.044 nan 8.210 nan 0.000 0.421 22 R N 0.144 120.602 120.500 -0.070 0.000 2.092 22 R HA -0.019 4.322 4.340 0.001 0.000 0.231 22 R C 2.189 178.457 176.300 -0.054 0.000 1.119 22 R CA 1.263 57.320 56.100 -0.071 0.000 0.970 22 R CB -0.632 29.625 30.300 -0.071 0.000 0.864 22 R HN 0.431 nan 8.270 nan 0.000 0.440 23 A N 1.257 124.038 122.820 -0.065 0.000 1.898 23 A HA -0.161 4.160 4.320 0.001 0.000 0.216 23 A C 2.132 179.641 177.584 -0.124 0.000 1.181 23 A CA 1.295 53.287 52.037 -0.076 0.000 0.620 23 A CB -0.258 18.701 19.000 -0.068 0.000 0.819 23 A HN 0.180 nan 8.150 nan 0.000 0.442 24 K N -1.871 118.421 120.400 -0.181 0.000 2.103 24 K HA -0.073 4.248 4.320 0.001 0.000 0.204 24 K C -0.569 175.698 176.600 -0.556 0.000 1.052 24 K CA 0.933 56.983 56.287 -0.395 0.000 0.945 24 K CB -0.080 32.125 32.500 -0.491 0.000 0.722 24 K HN 0.541 nan 8.250 nan 0.000 0.443 25 Y N -0.157 120.099 120.300 -0.073 0.000 2.748 25 Y HA 0.268 4.819 4.550 0.001 0.000 0.359 25 Y C -2.167 173.674 175.900 -0.099 0.000 1.030 25 Y CA -2.192 55.860 58.100 -0.080 0.000 1.169 25 Y CB 1.628 40.036 38.460 -0.087 0.000 1.127 25 Y HN 0.110 nan 8.280 nan 0.000 0.644 26 P HA -0.122 nan 4.420 nan 0.000 0.222 26 P C 0.457 177.743 177.300 -0.024 0.000 1.147 26 P CA 1.499 64.590 63.100 -0.015 0.000 0.790 26 P CB 0.370 32.059 31.700 -0.019 0.000 0.780 27 D N -1.044 119.358 120.400 0.003 0.000 2.358 27 D HA 0.124 4.765 4.640 0.001 0.000 0.224 27 D C 0.552 176.816 176.300 -0.060 0.000 1.123 27 D CA 0.295 54.281 54.000 -0.022 0.000 0.833 27 D CB 0.396 41.196 40.800 -0.000 0.000 0.946 27 D HN 0.247 nan 8.370 nan 0.000 0.505 28 R N -0.267 120.178 120.500 -0.091 0.000 2.795 28 R HA 0.631 4.972 4.340 0.001 0.000 0.275 28 R C -1.012 175.119 176.300 -0.283 0.000 0.981 28 R CA -0.843 55.157 56.100 -0.166 0.000 0.917 28 R CB 2.806 32.998 30.300 -0.179 0.000 1.202 28 R HN -0.220 nan 8.270 nan 0.000 0.469 29 V N 3.272 122.978 119.914 -0.347 0.000 2.448 29 V HA 0.386 4.507 4.120 0.001 0.000 0.295 29 V C -2.197 173.662 176.094 -0.391 0.000 1.025 29 V CA -2.043 59.925 62.300 -0.554 0.000 0.859 29 V CB 2.161 33.629 31.823 -0.592 0.000 0.988 29 V HN 0.672 nan 8.190 nan 0.000 0.431 30 P HA 0.307 nan 4.420 nan 0.000 0.282 30 P C -1.032 176.240 177.300 -0.047 0.000 1.274 30 P CA -0.049 62.921 63.100 -0.216 0.000 0.770 30 P CB 1.509 32.932 31.700 -0.462 0.000 0.867 31 V N 5.381 125.313 119.914 0.030 0.000 2.735 31 V HA 0.404 4.524 4.120 0.001 0.000 0.310 31 V C 0.202 176.311 176.094 0.025 0.000 1.061 31 V CA -0.766 61.541 62.300 0.012 0.000 0.913 31 V CB 2.390 34.156 31.823 -0.095 0.000 1.005 31 V HN 0.394 nan 8.190 nan 0.000 0.428 32 I N 4.290 124.746 120.570 -0.189 0.000 2.362 32 I HA 0.475 4.646 4.170 0.001 0.000 0.289 32 I C -0.308 175.887 176.117 0.131 0.000 0.994 32 I CA -0.563 60.582 61.300 -0.257 0.000 1.158 32 I CB 1.722 39.222 38.000 -0.833 0.000 1.315 32 I HN 0.267 nan 8.210 nan 0.000 0.451 33 V N 6.973 127.073 119.914 0.311 0.000 2.409 33 V HA 0.457 4.578 4.120 0.001 0.000 0.291 33 V C -0.075 176.298 176.094 0.465 0.000 1.020 33 V CA -0.571 61.975 62.300 0.410 0.000 0.848 33 V CB 1.885 33.852 31.823 0.239 0.000 0.990 33 V HN 0.693 nan 8.190 nan 0.000 0.430 34 E N 3.381 123.885 120.200 0.508 0.000 2.340 34 E HA 0.417 4.768 4.350 0.001 0.000 0.273 34 E C -1.024 175.593 176.600 0.029 0.000 0.891 34 E CA -1.073 55.493 56.400 0.277 0.000 0.757 34 E CB 2.855 32.649 29.700 0.157 0.000 1.231 34 E HN 0.741 nan 8.360 nan 0.000 0.439 35 K N 0.319 120.593 120.400 -0.211 0.000 2.295 35 K HA 0.261 4.582 4.320 0.001 0.000 0.270 35 K C -0.089 176.255 176.600 -0.427 0.000 1.011 35 K CA -0.621 55.222 56.287 -0.739 0.000 0.953 35 K CB 0.585 32.697 32.500 -0.647 0.000 0.956 35 K HN 0.106 nan 8.250 nan 0.000 0.477 36 V N 2.625 122.313 119.914 -0.377 0.000 2.557 36 V HA -0.098 4.023 4.120 0.001 0.000 0.301 36 V C 0.749 176.698 176.094 -0.243 0.000 1.026 36 V CA 0.138 62.287 62.300 -0.253 0.000 1.137 36 V CB 0.836 32.557 31.823 -0.170 0.000 0.917 36 V HN 0.916 nan 8.190 nan 0.000 0.484 37 S N 4.483 120.040 115.700 -0.238 0.000 2.563 37 S HA 0.311 4.782 4.470 0.001 0.000 0.294 37 S C 1.379 175.887 174.600 -0.154 0.000 1.279 37 S CA 0.645 58.735 58.200 -0.184 0.000 1.069 37 S CB -0.068 63.029 63.200 -0.171 0.000 0.828 37 S HN 1.899 nan 8.310 nan 0.000 0.497 38 G N 3.176 111.902 108.800 -0.123 0.000 2.184 38 G HA2 -0.286 3.675 3.960 0.001 0.000 0.264 38 G HA3 -0.286 3.675 3.960 0.001 0.000 0.264 38 G C 0.206 175.044 174.900 -0.104 0.000 0.975 38 G CA 0.454 45.492 45.100 -0.104 0.000 0.642 38 G HN 1.601 nan 8.290 nan 0.000 0.536 39 S N -0.767 114.859 115.700 -0.123 0.000 2.593 39 S HA 0.542 5.013 4.470 0.001 0.000 0.269 39 S C 1.041 175.598 174.600 -0.072 0.000 1.334 39 S CA 0.602 58.738 58.200 -0.108 0.000 1.015 39 S CB 1.876 64.993 63.200 -0.138 0.000 0.912 39 S HN 0.360 nan 8.310 nan 0.000 0.541 40 Q N 0.906 120.680 119.800 -0.043 0.000 2.187 40 Q HA 0.224 4.565 4.340 0.001 0.000 0.199 40 Q C 0.610 176.611 176.000 0.001 0.000 0.957 40 Q CA 0.454 56.246 55.803 -0.018 0.000 0.857 40 Q CB -0.299 28.436 28.738 -0.004 0.000 0.929 40 Q HN 0.821 nan 8.270 nan 0.000 0.453 41 I N 0.546 121.125 120.570 0.015 0.000 2.993 41 I HA -0.118 4.052 4.170 0.001 0.000 0.301 41 I C 0.124 176.281 176.117 0.066 0.000 1.229 41 I CA -0.142 61.195 61.300 0.063 0.000 1.435 41 I CB 0.568 38.643 38.000 0.124 0.000 1.328 41 I HN -0.020 nan 8.210 nan 0.000 0.584 42 V N 7.096 127.068 119.914 0.095 0.000 2.872 42 V HA -0.038 4.083 4.120 0.001 0.000 0.307 42 V C 0.359 176.546 176.094 0.154 0.000 1.072 42 V CA -0.040 62.313 62.300 0.089 0.000 1.148 42 V CB 1.191 33.053 31.823 0.065 0.000 0.954 42 V HN 0.856 nan 8.190 nan 0.000 0.490 43 D N 3.373 123.843 120.400 0.116 0.000 2.358 43 D HA 0.254 4.895 4.640 0.001 0.000 0.244 43 D C -0.143 176.268 176.300 0.185 0.000 1.163 43 D CA -0.003 54.092 54.000 0.159 0.000 0.945 43 D CB 1.050 41.903 40.800 0.088 0.000 1.152 43 D HN 0.581 nan 8.370 nan 0.000 0.451 44 I N 1.124 121.831 120.570 0.227 0.000 2.498 44 I HA 0.133 4.304 4.170 0.001 0.000 0.301 44 I C 1.180 177.364 176.117 0.111 0.000 0.984 44 I CA -0.554 60.832 61.300 0.143 0.000 1.204 44 I CB 1.312 39.399 38.000 0.146 0.000 1.362 44 I HN 0.426 nan 8.210 nan 0.000 0.471 45 D N 6.198 126.638 120.400 0.068 0.000 2.323 45 D HA -0.083 4.558 4.640 0.001 0.000 0.209 45 D C 0.225 176.550 176.300 0.042 0.000 0.973 45 D CA 0.673 54.703 54.000 0.049 0.000 0.874 45 D CB 0.352 41.165 40.800 0.021 0.000 0.930 45 D HN 0.310 nan 8.370 nan 0.000 0.521 46 K N 0.200 120.636 120.400 0.060 0.000 2.397 46 K HA 0.277 4.597 4.320 0.001 0.000 0.253 46 K C 0.199 176.853 176.600 0.090 0.000 0.932 46 K CA -0.686 55.590 56.287 -0.019 0.000 0.795 46 K CB 2.606 34.995 32.500 -0.186 0.000 1.159 46 K HN -0.162 nan 8.250 nan 0.000 0.424 47 R N 2.350 122.877 120.500 0.045 0.000 2.221 47 R HA 0.154 4.494 4.340 0.001 0.000 0.195 47 R C -0.251 176.107 176.300 0.098 0.000 0.956 47 R CA 0.396 56.596 56.100 0.166 0.000 1.064 47 R CB 0.504 30.895 30.300 0.152 0.000 1.049 47 R HN 0.389 nan 8.270 nan 0.000 0.534 48 K N 0.832 121.150 120.400 -0.137 0.000 2.213 48 K HA 0.242 4.563 4.320 0.001 0.000 0.270 48 K C -1.528 174.880 176.600 -0.320 0.000 1.002 48 K CA -0.459 55.739 56.287 -0.149 0.000 0.868 48 K CB 1.659 34.081 32.500 -0.130 0.000 1.093 48 K HN -0.075 nan 8.250 nan 0.000 0.454 49 Y N 1.230 121.536 120.300 0.009 0.000 2.499 49 Y HA 0.416 4.968 4.550 0.003 0.000 0.347 49 Y C -0.581 175.292 175.900 -0.044 0.000 0.987 49 Y CA -1.227 56.890 58.100 0.029 0.000 1.044 49 Y CB 1.583 40.136 38.460 0.155 0.000 1.245 49 Y HN 0.343 nan 8.280 nan 0.000 0.461 50 L N 3.536 124.783 121.223 0.041 0.000 2.401 50 L HA 0.634 4.975 4.340 0.001 0.000 0.263 50 L C -1.504 175.311 176.870 -0.092 0.000 1.004 50 L CA -0.588 54.201 54.840 -0.086 0.000 0.881 50 L CB 0.732 42.693 42.059 -0.164 0.000 1.219 50 L HN 0.425 nan 8.230 nan 0.000 0.441 51 V N 6.372 126.209 119.914 -0.129 0.000 2.427 51 V HA 0.498 4.619 4.120 0.001 0.000 0.286 51 V C -1.946 174.057 176.094 -0.151 0.000 1.034 51 V CA -1.650 60.571 62.300 -0.133 0.000 0.893 51 V CB 1.240 32.901 31.823 -0.270 0.000 0.982 51 V HN 0.619 nan 8.190 nan 0.000 0.452 52 P HA 0.058 nan 4.420 nan 0.000 0.264 52 P C 0.721 177.966 177.300 -0.091 0.000 1.193 52 P CA 0.323 63.373 63.100 -0.084 0.000 0.763 52 P CB 0.814 32.487 31.700 -0.044 0.000 0.810 53 S N 2.096 117.739 115.700 -0.096 0.000 2.419 53 S HA -0.137 4.334 4.470 0.001 0.000 0.235 53 S C 1.147 175.716 174.600 -0.052 0.000 1.019 53 S CA 1.372 59.518 58.200 -0.090 0.000 0.982 53 S CB -0.446 62.706 63.200 -0.082 0.000 0.789 53 S HN 0.559 nan 8.310 nan 0.000 0.490 54 D N 1.267 121.646 120.400 -0.035 0.000 2.347 54 D HA 0.099 4.740 4.640 0.001 0.000 0.215 54 D C 0.874 177.169 176.300 -0.008 0.000 0.976 54 D CA 0.121 54.111 54.000 -0.017 0.000 0.884 54 D CB -0.295 40.498 40.800 -0.012 0.000 0.915 54 D HN 0.552 nan 8.370 nan 0.000 0.526 55 I N -0.183 120.382 120.570 -0.007 0.000 2.638 55 I HA 0.185 4.356 4.170 0.001 0.000 0.286 55 I C 0.792 176.923 176.117 0.023 0.000 1.088 55 I CA -0.699 60.612 61.300 0.019 0.000 1.397 55 I CB 0.934 38.962 38.000 0.048 0.000 1.414 55 I HN -0.232 nan 8.210 nan 0.000 0.566 56 T N 1.971 116.549 114.554 0.041 0.000 2.816 56 T HA 0.276 4.627 4.350 0.001 0.000 0.282 56 T C 1.174 175.927 174.700 0.088 0.000 0.993 56 T CA -0.691 61.436 62.100 0.046 0.000 0.994 56 T CB 1.599 70.489 68.868 0.035 0.000 1.025 56 T HN 0.488 nan 8.240 nan 0.000 0.529 57 V N 1.444 121.407 119.914 0.082 0.000 2.332 57 V HA -0.133 3.988 4.120 0.001 0.000 0.248 57 V C 3.097 179.272 176.094 0.134 0.000 1.055 57 V CA 2.319 64.694 62.300 0.126 0.000 1.038 57 V CB -1.654 30.223 31.823 0.089 0.000 0.651 57 V HN 1.072 nan 8.190 nan 0.000 0.450 58 A N -0.766 122.104 122.820 0.083 0.000 1.933 58 A HA -0.282 4.039 4.320 0.001 0.000 0.218 58 A C 2.177 179.818 177.584 0.095 0.000 1.175 58 A CA 1.926 54.001 52.037 0.065 0.000 0.628 58 A CB -0.427 18.590 19.000 0.028 0.000 0.814 58 A HN 0.641 nan 8.150 nan 0.000 0.444 59 Q N -1.983 117.880 119.800 0.106 0.000 2.079 59 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 59 Q C 1.900 178.021 176.000 0.201 0.000 0.974 59 Q CA 1.421 57.304 55.803 0.134 0.000 0.840 59 Q CB -0.276 28.520 28.738 0.096 0.000 0.898 59 Q HN 0.710 nan 8.270 nan 0.000 0.430 60 F N 1.252 121.220 119.950 0.030 0.000 2.186 60 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 60 F C 2.134 177.910 175.800 -0.040 0.000 1.090 60 F CA 1.233 59.223 58.000 -0.017 0.000 1.307 60 F CB -0.181 38.791 39.000 -0.047 0.000 1.019 60 F HN 0.007 nan 8.300 nan 0.000 0.489 61 M N -0.652 118.905 119.600 -0.073 0.000 2.149 61 M HA -0.276 4.205 4.480 0.001 0.000 0.261 61 M C 2.381 178.581 176.300 -0.167 0.000 1.064 61 M CA 2.057 57.249 55.300 -0.179 0.000 1.102 61 M CB -0.772 31.805 32.600 -0.037 0.000 1.369 61 M HN 0.574 nan 8.290 nan 0.000 0.408 62 W N 1.254 122.436 121.300 -0.196 0.000 2.388 62 W HA -0.186 4.473 4.660 -0.001 0.000 0.294 62 W C 1.744 178.142 176.519 -0.201 0.000 1.212 62 W CA 1.236 58.483 57.345 -0.164 0.000 1.271 62 W CB -0.358 29.043 29.460 -0.098 0.000 1.126 62 W HN 0.218 nan 8.180 nan 0.000 0.535 63 I N 0.772 121.215 120.570 -0.212 0.000 2.286 63 I HA -0.362 3.809 4.170 0.001 0.000 0.248 63 I C 2.396 178.224 176.117 -0.480 0.000 1.115 63 I CA 1.446 62.561 61.300 -0.309 0.000 1.392 63 I CB -0.574 37.323 38.000 -0.172 0.000 1.065 63 I HN -0.097 nan 8.210 nan 0.000 0.418 64 I N 0.276 120.454 120.570 -0.652 0.000 2.252 64 I HA -0.280 3.891 4.170 0.001 0.000 0.245 64 I C 2.789 178.586 176.117 -0.533 0.000 1.102 64 I CA 1.148 62.054 61.300 -0.656 0.000 1.385 64 I CB -0.436 37.100 38.000 -0.773 0.000 1.064 64 I HN 0.197 nan 8.210 nan 0.000 0.414 65 R N 1.282 121.464 120.500 -0.529 0.000 2.105 65 R HA -0.180 4.161 4.340 0.001 0.000 0.239 65 R C 2.174 178.146 176.300 -0.547 0.000 1.135 65 R CA 1.331 57.129 56.100 -0.503 0.000 0.967 65 R CB 0.064 30.057 30.300 -0.512 0.000 0.861 65 R HN 0.164 nan 8.270 nan 0.000 0.442 66 K N 0.209 120.201 120.400 -0.680 0.000 2.155 66 K HA -0.113 4.208 4.320 0.001 0.000 0.203 66 K C 2.048 178.460 176.600 -0.314 0.000 1.052 66 K CA 0.883 56.845 56.287 -0.541 0.000 0.948 66 K CB -0.226 31.935 32.500 -0.564 0.000 0.728 66 K HN 0.062 nan 8.250 nan 0.000 0.448 67 R N 1.861 122.189 120.500 -0.286 0.000 2.096 67 R HA -0.027 4.314 4.340 0.001 0.000 0.235 67 R C 1.998 178.208 176.300 -0.151 0.000 1.127 67 R CA 1.084 57.085 56.100 -0.166 0.000 0.968 67 R CB -0.299 29.933 30.300 -0.115 0.000 0.861 67 R HN 0.384 nan 8.270 nan 0.000 0.440 68 I N -2.091 118.355 120.570 -0.205 0.000 3.956 68 I HA 0.207 4.378 4.170 0.001 0.000 0.333 68 I C -0.516 175.522 176.117 -0.132 0.000 1.302 68 I CA -0.173 61.040 61.300 -0.145 0.000 1.122 68 I CB -0.148 37.757 38.000 -0.159 0.000 1.013 68 I HN 0.046 nan 8.210 nan 0.000 0.405 69 Q N 1.563 121.258 119.800 -0.175 0.000 2.439 69 Q HA -0.176 4.165 4.340 0.001 0.000 0.325 69 Q C -0.429 175.493 176.000 -0.132 0.000 1.372 69 Q CA 0.334 56.043 55.803 -0.157 0.000 0.909 69 Q CB -1.551 27.126 28.738 -0.100 0.000 1.167 69 Q HN 0.541 nan 8.270 nan 0.000 0.418 70 L N 0.984 122.109 121.223 -0.162 0.000 2.265 70 L HA 0.390 4.731 4.340 0.001 0.000 0.288 70 L C -2.075 174.736 176.870 -0.099 0.000 1.058 70 L CA -1.708 53.066 54.840 -0.109 0.000 0.809 70 L CB 0.789 42.786 42.059 -0.103 0.000 1.179 70 L HN -0.113 nan 8.230 nan 0.000 0.429 71 P HA 0.038 nan 4.420 nan 0.000 0.261 71 P C 0.469 177.760 177.300 -0.014 0.000 1.173 71 P CA 0.319 63.404 63.100 -0.026 0.000 0.760 71 P CB 0.554 32.248 31.700 -0.010 0.000 0.783 72 S N 2.236 117.948 115.700 0.020 0.000 2.462 72 S HA -0.222 4.249 4.470 0.001 0.000 0.243 72 S C 1.527 176.141 174.600 0.024 0.000 1.003 72 S CA 1.494 59.725 58.200 0.052 0.000 0.970 72 S CB -0.568 62.705 63.200 0.120 0.000 0.762 72 S HN 0.695 nan 8.310 nan 0.000 0.510 73 E N 1.505 121.714 120.200 0.015 0.000 2.152 73 E HA -0.049 4.302 4.350 0.001 0.000 0.192 73 E C 0.329 176.933 176.600 0.005 0.000 0.983 73 E CA 0.631 57.037 56.400 0.011 0.000 0.818 73 E CB -0.138 29.570 29.700 0.013 0.000 0.758 73 E HN 0.355 nan 8.360 nan 0.000 0.467 74 K N 1.197 121.598 120.400 0.001 0.000 2.270 74 K HA 0.404 4.725 4.320 0.001 0.000 0.276 74 K C -0.373 176.218 176.600 -0.015 0.000 1.023 74 K CA -0.233 56.057 56.287 0.006 0.000 0.955 74 K CB 1.426 33.932 32.500 0.009 0.000 0.975 74 K HN 0.140 nan 8.250 nan 0.000 0.471 75 A N 3.456 126.273 122.820 -0.006 0.000 2.340 75 A HA 0.503 4.824 4.320 0.001 0.000 0.268 75 A C -0.232 177.304 177.584 -0.081 0.000 1.100 75 A CA -0.417 51.566 52.037 -0.090 0.000 0.803 75 A CB 0.193 19.154 19.000 -0.065 0.000 1.043 75 A HN 0.697 nan 8.150 nan 0.000 0.488 76 I N 0.844 121.263 120.570 -0.252 0.000 2.569 76 I HA 0.397 4.568 4.170 0.001 0.000 0.290 76 I C -1.558 174.352 176.117 -0.344 0.000 1.088 76 I CA -0.109 61.114 61.300 -0.127 0.000 1.047 76 I CB 2.014 39.953 38.000 -0.103 0.000 1.237 76 I HN 0.560 nan 8.210 nan 0.000 0.421 77 F N 5.982 125.929 119.950 -0.006 0.000 2.493 77 F HA 0.555 5.080 4.527 -0.002 0.000 0.329 77 F C -0.258 175.357 175.800 -0.307 0.000 1.126 77 F CA -0.557 57.324 58.000 -0.199 0.000 0.937 77 F CB 1.644 40.516 39.000 -0.214 0.000 1.146 77 F HN 0.063 nan 8.300 nan 0.000 0.442 78 L N 3.554 124.634 121.223 -0.239 0.000 2.334 78 L HA 0.593 4.934 4.340 0.001 0.000 0.275 78 L C -1.126 175.507 176.870 -0.396 0.000 1.036 78 L CA -0.672 54.091 54.840 -0.129 0.000 0.807 78 L CB 1.501 43.564 42.059 0.007 0.000 1.231 78 L HN 0.502 nan 8.230 nan 0.000 0.438 79 F N 1.246 121.364 119.950 0.281 0.000 2.561 79 F HA 0.558 5.075 4.527 -0.017 0.000 0.313 79 F C -0.437 175.485 175.800 0.205 0.000 1.126 79 F CA -0.877 57.259 58.000 0.226 0.000 0.918 79 F CB 2.259 41.422 39.000 0.272 0.000 1.199 79 F HN -0.048 nan 8.300 nan 0.000 0.444 80 V N 2.380 122.475 119.914 0.302 0.000 2.525 80 V HA 0.302 4.423 4.120 0.001 0.000 0.299 80 V C -0.262 175.894 176.094 0.104 0.000 1.034 80 V CA -0.945 61.481 62.300 0.209 0.000 0.863 80 V CB 1.517 33.431 31.823 0.153 0.000 0.999 80 V HN 0.879 nan 8.190 nan 0.000 0.423 81 D N 3.985 124.424 120.400 0.065 0.000 2.708 81 D HA -0.204 4.437 4.640 0.001 0.000 0.236 81 D C 0.739 176.933 176.300 -0.176 0.000 1.146 81 D CA 1.204 55.184 54.000 -0.033 0.000 0.662 81 D CB -0.486 40.303 40.800 -0.018 0.000 1.059 81 D HN 0.994 nan 8.370 nan 0.000 0.428 82 K N -1.255 118.916 120.400 -0.381 0.000 3.071 82 K HA -0.201 4.120 4.320 0.001 0.000 0.265 82 K C -0.412 175.864 176.600 -0.541 0.000 1.060 82 K CA 1.385 56.990 56.287 -1.137 0.000 0.767 82 K CB -1.829 29.898 32.500 -1.288 0.000 1.241 82 K HN 0.389 nan 8.250 nan 0.000 0.486 83 T N -0.444 114.106 114.554 -0.008 0.000 2.889 83 T HA 0.302 4.652 4.350 0.001 0.000 0.315 83 T C -0.420 174.486 174.700 0.344 0.000 1.291 83 T CA -0.796 61.430 62.100 0.210 0.000 1.028 83 T CB 2.313 71.235 68.868 0.090 0.000 1.235 83 T HN -0.027 nan 8.240 nan 0.000 0.491 84 V N 5.037 125.131 119.914 0.299 0.000 2.415 84 V HA 0.258 4.379 4.120 0.001 0.000 0.267 84 V C -1.602 174.550 176.094 0.097 0.000 1.042 84 V CA -1.278 61.091 62.300 0.115 0.000 1.000 84 V CB 0.078 31.955 31.823 0.091 0.000 1.015 84 V HN 0.679 nan 8.190 nan 0.000 0.478 85 P HA 0.099 nan 4.420 nan 0.000 0.268 85 P C -0.471 176.864 177.300 0.059 0.000 1.205 85 P CA -0.432 62.712 63.100 0.074 0.000 0.771 85 P CB 0.560 32.309 31.700 0.082 0.000 0.858 86 Q N 1.039 120.872 119.800 0.054 0.000 2.289 86 Q HA 0.112 4.453 4.340 0.001 0.000 0.273 86 Q C 1.021 177.046 176.000 0.042 0.000 1.029 86 Q CA -0.315 55.516 55.803 0.046 0.000 0.896 86 Q CB 0.223 28.986 28.738 0.041 0.000 1.182 86 Q HN 0.459 nan 8.270 nan 0.000 0.385 87 S N 2.220 117.942 115.700 0.036 0.000 2.419 87 S HA -0.234 4.236 4.470 0.001 0.000 0.235 87 S C 1.752 176.371 174.600 0.031 0.000 1.019 87 S CA 1.236 59.457 58.200 0.034 0.000 0.982 87 S CB -0.459 62.754 63.200 0.022 0.000 0.789 87 S HN 0.805 nan 8.310 nan 0.000 0.490 88 S N 0.844 116.559 115.700 0.025 0.000 2.527 88 S HA 0.279 4.750 4.470 0.001 0.000 0.222 88 S C 0.613 175.226 174.600 0.021 0.000 0.985 88 S CA -0.475 57.737 58.200 0.020 0.000 0.921 88 S CB -0.701 62.508 63.200 0.015 0.000 0.772 88 S HN 0.490 nan 8.310 nan 0.000 0.529 89 L N 3.017 124.256 121.223 0.026 0.000 2.461 89 L HA 0.245 4.585 4.340 0.001 0.000 0.272 89 L C 1.057 177.940 176.870 0.023 0.000 1.197 89 L CA -0.346 54.509 54.840 0.024 0.000 0.836 89 L CB 0.611 42.688 42.059 0.029 0.000 1.105 89 L HN 0.321 nan 8.230 nan 0.000 0.477 90 T N -0.948 113.615 114.554 0.016 0.000 2.882 90 T HA 0.151 4.502 4.350 0.001 0.000 0.287 90 T C 1.213 175.913 174.700 -0.001 0.000 1.014 90 T CA -0.881 61.223 62.100 0.007 0.000 1.049 90 T CB 1.086 69.955 68.868 0.001 0.000 1.001 90 T HN 0.429 nan 8.240 nan 0.000 0.525 91 M N 1.628 121.211 119.600 -0.030 0.000 2.279 91 M HA 0.024 4.505 4.480 0.001 0.000 0.264 91 M C 2.524 178.805 176.300 -0.031 0.000 1.062 91 M CA 1.632 56.890 55.300 -0.071 0.000 1.099 91 M CB -1.888 30.604 32.600 -0.180 0.000 1.394 91 M HN 0.985 nan 8.290 nan 0.000 0.426 92 G N -0.167 108.617 108.800 -0.025 0.000 2.418 92 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 92 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 92 G C 1.507 176.452 174.900 0.075 0.000 1.158 92 G CA 0.406 45.511 45.100 0.009 0.000 0.771 92 G HN 0.516 nan 8.290 nan 0.000 0.545 93 Q N -0.634 119.192 119.800 0.044 0.000 2.079 93 Q HA 0.027 4.368 4.340 0.001 0.000 0.200 93 Q C 2.464 178.493 176.000 0.049 0.000 0.974 93 Q CA 0.883 56.712 55.803 0.043 0.000 0.840 93 Q CB -0.255 28.499 28.738 0.026 0.000 0.898 93 Q HN 0.404 nan 8.270 nan 0.000 0.430 94 L N -0.054 121.199 121.223 0.050 0.000 2.083 94 L HA -0.196 4.145 4.340 0.001 0.000 0.209 94 L C 2.160 179.071 176.870 0.067 0.000 1.083 94 L CA 1.723 56.592 54.840 0.048 0.000 0.752 94 L CB -0.690 41.394 42.059 0.041 0.000 0.899 94 L HN 0.189 nan 8.230 nan 0.000 0.433 95 Y N 0.494 120.766 120.300 -0.046 0.000 2.114 95 Y HA -0.234 4.321 4.550 0.007 0.000 0.284 95 Y C 2.442 178.324 175.900 -0.030 0.000 1.143 95 Y CA 2.119 60.189 58.100 -0.049 0.000 1.135 95 Y CB -0.143 38.273 38.460 -0.073 0.000 0.980 95 Y HN 0.263 nan 8.280 nan 0.000 0.499 96 E N 0.542 120.754 120.200 0.019 0.000 2.153 96 E HA -0.227 4.124 4.350 0.001 0.000 0.194 96 E C 2.077 178.616 176.600 -0.101 0.000 0.988 96 E CA 1.458 57.814 56.400 -0.073 0.000 0.811 96 E CB -0.292 29.421 29.700 0.022 0.000 0.746 96 E HN 0.554 nan 8.360 nan 0.000 0.466 97 K N 0.367 120.734 120.400 -0.056 0.000 2.098 97 K HA -0.067 4.254 4.320 0.001 0.000 0.203 97 K C 1.137 177.703 176.600 -0.058 0.000 1.051 97 K CA 0.903 57.165 56.287 -0.043 0.000 0.957 97 K CB 0.402 32.896 32.500 -0.009 0.000 0.738 97 K HN -0.141 nan 8.250 nan 0.000 0.447 98 E N 1.189 121.349 120.200 -0.067 0.000 2.583 98 E HA 0.011 4.362 4.350 0.001 0.000 0.213 98 E C -0.685 175.864 176.600 -0.085 0.000 0.989 98 E CA -0.027 56.342 56.400 -0.052 0.000 0.991 98 E CB 0.783 30.484 29.700 0.002 0.000 1.040 98 E HN 0.362 nan 8.360 nan 0.000 0.481 99 K N 1.685 121.953 120.400 -0.221 0.000 2.485 99 K HA 0.017 4.338 4.320 0.001 0.000 0.277 99 K C 0.219 176.750 176.600 -0.115 0.000 0.990 99 K CA 0.021 56.137 56.287 -0.285 0.000 0.994 99 K CB 1.114 33.129 32.500 -0.809 0.000 0.906 99 K HN -0.218 nan 8.250 nan 0.000 0.488 100 D N 1.572 121.988 120.400 0.027 0.000 2.357 100 D HA -0.083 4.557 4.640 0.001 0.000 0.242 100 D C 0.898 177.220 176.300 0.037 0.000 1.153 100 D CA -0.002 54.039 54.000 0.068 0.000 0.918 100 D CB 0.886 41.834 40.800 0.248 0.000 1.181 100 D HN 0.806 nan 8.370 nan 0.000 0.435 101 E N 0.902 121.116 120.200 0.023 0.000 2.338 101 E HA -0.214 4.137 4.350 0.001 0.000 0.197 101 E C 0.748 177.388 176.600 0.068 0.000 1.007 101 E CA 0.934 57.346 56.400 0.020 0.000 0.849 101 E CB -0.070 29.636 29.700 0.010 0.000 0.774 101 E HN 0.399 nan 8.360 nan 0.000 0.506 102 D N 0.088 120.574 120.400 0.145 0.000 2.349 102 D HA 0.033 4.674 4.640 0.001 0.000 0.224 102 D C 1.384 177.824 176.300 0.234 0.000 1.029 102 D CA 0.730 54.864 54.000 0.224 0.000 0.879 102 D CB 0.229 41.232 40.800 0.339 0.000 0.906 102 D HN 0.370 nan 8.370 nan 0.000 0.528 103 G N -0.970 107.914 108.800 0.141 0.000 2.195 103 G HA2 -0.247 3.713 3.960 0.001 0.000 0.246 103 G HA3 -0.247 3.713 3.960 0.001 0.000 0.246 103 G C -0.025 174.898 174.900 0.039 0.000 0.984 103 G CA 0.084 45.215 45.100 0.053 0.000 0.633 103 G HN 0.331 nan 8.290 nan 0.000 0.525 104 F N -0.341 119.698 119.950 0.147 0.000 2.432 104 F HA 0.756 5.282 4.527 -0.003 0.000 0.329 104 F C 0.376 176.175 175.800 -0.002 0.000 1.076 104 F CA -1.166 56.848 58.000 0.024 0.000 1.018 104 F CB 1.627 40.465 39.000 -0.271 0.000 1.201 104 F HN 0.091 nan 8.300 nan 0.000 0.489 105 L N 3.129 124.446 121.223 0.156 0.000 2.282 105 L HA 0.443 4.784 4.340 0.001 0.000 0.288 105 L C -1.643 175.158 176.870 -0.116 0.000 1.033 105 L CA -0.541 54.356 54.840 0.095 0.000 0.807 105 L CB 0.203 42.361 42.059 0.165 0.000 1.209 105 L HN 0.371 nan 8.230 nan 0.000 0.423 106 Y N 4.478 124.722 120.300 -0.094 0.000 2.335 106 Y HA 0.564 5.112 4.550 -0.002 0.000 0.339 106 Y C -0.118 175.810 175.900 0.047 0.000 0.987 106 Y CA -0.529 57.411 58.100 -0.268 0.000 1.140 106 Y CB 1.631 39.523 38.460 -0.946 0.000 1.173 106 Y HN 0.317 nan 8.280 nan 0.000 0.486 107 V N 3.861 123.996 119.914 0.370 0.000 2.448 107 V HA 0.778 4.899 4.120 0.001 0.000 0.295 107 V C -0.075 176.436 176.094 0.695 0.000 1.025 107 V CA -0.914 61.678 62.300 0.486 0.000 0.859 107 V CB 1.283 33.334 31.823 0.379 0.000 0.988 107 V HN 0.866 nan 8.190 nan 0.000 0.431 108 A N 5.045 128.267 122.820 0.669 0.000 2.320 108 A HA 0.967 5.288 4.320 0.001 0.000 0.334 108 A C -1.052 176.825 177.584 0.488 0.000 1.147 108 A CA -0.494 51.842 52.037 0.497 0.000 0.820 108 A CB 1.198 20.435 19.000 0.395 0.000 1.218 108 A HN 1.191 nan 8.150 nan 0.000 0.482 109 Y N -0.468 119.982 120.300 0.250 0.000 2.562 109 Y HA 0.813 5.363 4.550 -0.001 0.000 0.345 109 Y C -0.421 175.607 175.900 0.214 0.000 1.045 109 Y CA -0.638 57.587 58.100 0.208 0.000 1.028 109 Y CB 1.331 39.842 38.460 0.086 0.000 1.297 109 Y HN 0.841 nan 8.280 nan 0.000 0.463 110 S N 0.557 116.432 115.700 0.293 0.000 2.625 110 S HA 0.582 5.053 4.470 0.001 0.000 0.271 110 S C 0.204 175.005 174.600 0.336 0.000 1.161 110 S CA -0.279 58.027 58.200 0.177 0.000 0.820 110 S CB 1.210 64.517 63.200 0.179 0.000 1.137 110 S HN 1.436 nan 8.310 nan 0.000 0.470 111 G N 0.559 109.502 108.800 0.237 0.000 3.042 111 G HA2 0.382 4.343 3.960 0.001 0.000 0.212 111 G HA3 0.382 4.343 3.960 0.001 0.000 0.212 111 G C -0.188 174.923 174.900 0.351 0.000 1.166 111 G CA 0.190 45.452 45.100 0.271 0.000 0.767 111 G HN 0.758 nan 8.290 nan 0.000 0.546 112 E N -0.804 119.548 120.200 0.253 0.000 2.367 112 E HA 0.320 4.671 4.350 0.001 0.000 0.273 112 E C -0.933 175.427 176.600 -0.400 0.000 0.903 112 E CA -1.285 55.111 56.400 -0.007 0.000 0.764 112 E CB 0.548 30.220 29.700 -0.047 0.000 1.252 112 E HN -0.152 nan 8.360 nan 0.000 0.446 113 N N 1.637 119.799 118.700 -0.897 0.000 2.434 113 N HA 0.041 4.782 4.740 0.001 0.000 0.273 113 N C -0.112 175.181 175.510 -0.362 0.000 1.210 113 N CA 0.315 52.910 53.050 -0.759 0.000 0.992 113 N CB 0.352 38.402 38.487 -0.729 0.000 1.355 113 N HN 0.597 nan 8.380 nan 0.000 0.495 114 T N 2.296 116.603 114.554 -0.411 0.000 2.720 114 T HA -0.100 4.251 4.350 0.001 0.000 0.268 114 T C 0.630 174.651 174.700 -1.132 0.000 1.037 114 T CA 1.377 62.941 62.100 -0.894 0.000 1.144 114 T CB -0.131 67.970 68.868 -1.278 0.000 0.864 114 T HN 0.475 nan 8.240 nan 0.000 0.444 115 F N 1.089 120.635 119.950 -0.673 0.000 2.963 115 F HA 0.606 5.159 4.527 0.042 0.000 0.321 115 F C 0.930 176.598 175.800 -0.219 0.000 1.234 115 F CA -0.824 56.925 58.000 -0.418 0.000 1.296 115 F CB 0.687 39.428 39.000 -0.431 0.000 0.981 115 F HN 0.126 nan 8.300 nan 0.000 0.507 116 G N -0.861 107.848 108.800 -0.152 0.000 2.623 116 G HA2 0.521 4.482 3.960 0.001 0.000 0.290 116 G HA3 0.521 4.482 3.960 0.001 0.000 0.290 116 G C -1.209 173.537 174.900 -0.256 0.000 1.437 116 G CA -0.746 44.266 45.100 -0.147 0.000 0.798 116 G HN -0.055 nan 8.290 nan 0.000 0.488 117 F N 0.000 119.959 119.950 0.015 0.000 2.286 117 F HA 0.000 4.530 4.527 0.005 0.000 0.279 117 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 117 F CB 0.000 39.010 39.000 0.016 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574