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 1m5q_1_J DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLKR 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.799 175.800 -0.001 0.000 0.967 12 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 12 F CB 0.000 39.005 39.000 0.009 0.000 1.145 13 V N 0.970 120.899 119.914 0.024 0.000 2.287 13 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 13 V C 2.663 178.798 176.094 0.069 0.000 1.053 13 V CA 2.745 65.069 62.300 0.040 0.000 1.027 13 V CB -0.677 31.126 31.823 -0.034 0.000 0.646 13 V HN 0.680 nan 8.190 nan 0.000 0.447 14 A N -0.805 122.048 122.820 0.054 0.000 1.877 14 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 14 A C 2.209 179.832 177.584 0.064 0.000 1.186 14 A CA 1.757 53.822 52.037 0.046 0.000 0.620 14 A CB -0.488 18.530 19.000 0.031 0.000 0.822 14 A HN 0.589 nan 8.150 nan 0.000 0.443 15 E N -0.243 120.016 120.200 0.098 0.000 2.085 15 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 15 E C 1.972 178.616 176.600 0.074 0.000 0.994 15 E CA 1.279 57.729 56.400 0.084 0.000 0.801 15 E CB -0.282 29.477 29.700 0.098 0.000 0.743 15 E HN 0.647 nan 8.360 nan 0.000 0.453 16 L N 0.672 121.963 121.223 0.114 0.000 2.156 16 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 16 L C 2.229 179.135 176.870 0.060 0.000 1.095 16 L CA 0.612 55.506 54.840 0.090 0.000 0.770 16 L CB -0.348 41.797 42.059 0.142 0.000 0.914 16 L HN 0.102 nan 8.230 nan 0.000 0.439 17 N N 0.460 119.192 118.700 0.054 0.000 2.289 17 N HA -0.171 4.569 4.740 -0.001 0.000 0.184 17 N C 1.498 177.020 175.510 0.020 0.000 1.016 17 N CA 0.901 53.968 53.050 0.029 0.000 0.872 17 N CB -0.033 38.467 38.487 0.021 0.000 0.973 17 N HN 0.188 nan 8.380 nan 0.000 0.433 18 N N -0.125 118.590 118.700 0.025 0.000 2.550 18 N HA 0.010 4.750 4.740 -0.001 0.000 0.186 18 N C 0.469 175.991 175.510 0.020 0.000 1.110 18 N CA 0.363 53.423 53.050 0.018 0.000 0.912 18 N CB 0.177 38.673 38.487 0.017 0.000 0.968 18 N HN 0.381 nan 8.380 nan 0.000 0.448 19 L N 0.529 121.767 121.223 0.025 0.000 2.769 19 L HA 0.270 4.609 4.340 -0.001 0.000 0.240 19 L C 0.125 177.010 176.870 0.025 0.000 1.163 19 L CA -0.155 54.701 54.840 0.027 0.000 0.962 19 L CB 0.196 42.272 42.059 0.029 0.000 1.258 19 L HN -0.054 nan 8.230 nan 0.000 0.513 20 L N 0.484 121.715 121.223 0.015 0.000 2.525 20 L HA 0.079 4.418 4.340 -0.001 0.000 0.278 20 L C 1.489 178.368 176.870 0.014 0.000 1.218 20 L CA 0.995 55.837 54.840 0.003 0.000 0.878 20 L CB 0.169 42.215 42.059 -0.022 0.000 1.127 20 L HN 0.418 nan 8.230 nan 0.000 0.492 21 G N 1.858 110.673 108.800 0.025 0.000 2.225 21 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.254 21 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.254 21 G C 0.395 175.322 174.900 0.045 0.000 0.988 21 G CA -0.358 44.765 45.100 0.040 0.000 0.625 21 G HN 0.482 nan 8.290 nan 0.000 0.527 22 R N 0.863 121.389 120.500 0.042 0.000 2.573 22 R HA 0.556 4.896 4.340 -0.001 0.000 0.272 22 R C 0.181 176.508 176.300 0.044 0.000 1.009 22 R CA -0.797 55.329 56.100 0.044 0.000 1.059 22 R CB 0.785 31.111 30.300 0.043 0.000 1.112 22 R HN 0.509 nan 8.270 nan 0.000 0.517 23 E N 0.887 121.112 120.200 0.043 0.000 2.338 23 E HA 0.296 4.646 4.350 -0.001 0.000 0.272 23 E C -0.988 175.636 176.600 0.039 0.000 1.029 23 E CA -0.328 56.097 56.400 0.042 0.000 0.872 23 E CB 1.105 30.828 29.700 0.038 0.000 1.015 23 E HN 0.170 nan 8.360 nan 0.000 0.417 24 V N 2.959 122.899 119.914 0.043 0.000 3.206 24 V HA 0.342 4.461 4.120 -0.001 0.000 0.305 24 V C -1.690 174.432 176.094 0.047 0.000 1.257 24 V CA -0.588 61.736 62.300 0.040 0.000 1.057 24 V CB 2.357 34.203 31.823 0.038 0.000 1.075 24 V HN 0.863 nan 8.190 nan 0.000 0.443 25 Q N 1.900 121.726 119.800 0.043 0.000 2.356 25 Q HA 0.812 5.151 4.340 -0.001 0.000 0.270 25 Q C -2.287 173.730 176.000 0.029 0.000 1.058 25 Q CA -0.667 55.162 55.803 0.043 0.000 0.802 25 Q CB 2.367 31.125 28.738 0.034 0.000 1.303 25 Q HN 0.466 nan 8.270 nan 0.000 0.444 26 V N 3.152 123.089 119.914 0.037 0.000 2.407 26 V HA 0.392 4.511 4.120 -0.001 0.000 0.291 26 V C -0.445 175.633 176.094 -0.026 0.000 1.018 26 V CA -0.790 61.516 62.300 0.010 0.000 0.842 26 V CB 1.608 33.469 31.823 0.064 0.000 0.996 26 V HN 0.725 nan 8.190 nan 0.000 0.426 27 V N 6.654 126.453 119.914 -0.192 0.000 2.407 27 V HA 0.467 4.587 4.120 -0.001 0.000 0.278 27 V C 0.021 176.059 176.094 -0.093 0.000 1.037 27 V CA -0.352 61.819 62.300 -0.214 0.000 0.900 27 V CB 1.414 32.901 31.823 -0.561 0.000 0.983 27 V HN 0.630 nan 8.190 nan 0.000 0.459 28 L N 3.680 124.912 121.223 0.015 0.000 2.334 28 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 28 L C 1.389 178.316 176.870 0.093 0.000 1.020 28 L CA -0.489 54.401 54.840 0.083 0.000 0.812 28 L CB 1.903 44.034 42.059 0.120 0.000 1.264 28 L HN 0.741 nan 8.230 nan 0.000 0.439 29 S N -0.512 115.277 115.700 0.148 0.000 2.547 29 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 29 S C 1.129 175.805 174.600 0.127 0.000 0.980 29 S CA 0.735 59.015 58.200 0.133 0.000 0.941 29 S CB -0.570 62.709 63.200 0.132 0.000 0.763 29 S HN 0.850 nan 8.310 nan 0.000 0.532 30 N N 1.353 120.126 118.700 0.122 0.000 2.383 30 N HA 0.174 4.914 4.740 -0.001 0.000 0.192 30 N C 1.230 176.769 175.510 0.049 0.000 1.141 30 N CA 0.722 53.814 53.050 0.071 0.000 0.851 30 N CB -0.472 38.026 38.487 0.019 0.000 0.976 30 N HN 0.564 nan 8.380 nan 0.000 0.465 31 G N -0.417 108.414 108.800 0.051 0.000 2.195 31 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.246 31 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.246 31 G C -0.217 174.691 174.900 0.014 0.000 0.984 31 G CA 0.128 45.247 45.100 0.032 0.000 0.633 31 G HN 0.495 nan 8.290 nan 0.000 0.525 32 E N -0.428 119.788 120.200 0.026 0.000 2.374 32 E HA 0.538 4.887 4.350 -0.001 0.000 0.260 32 E C -0.341 176.246 176.600 -0.021 0.000 1.101 32 E CA -0.192 56.204 56.400 -0.007 0.000 0.907 32 E CB 1.861 31.612 29.700 0.085 0.000 1.014 32 E HN 0.174 nan 8.360 nan 0.000 0.427 33 V N 2.713 122.538 119.914 -0.150 0.000 2.569 33 V HA 0.247 4.366 4.120 -0.001 0.000 0.301 33 V C -1.440 174.488 176.094 -0.275 0.000 1.044 33 V CA -0.787 61.445 62.300 -0.114 0.000 0.874 33 V CB 0.787 32.559 31.823 -0.085 0.000 1.002 33 V HN 0.556 nan 8.190 nan 0.000 0.424 34 Y N 2.955 123.250 120.300 -0.010 0.000 2.377 34 Y HA 0.657 5.206 4.550 -0.001 0.000 0.339 34 Y C 0.174 176.079 175.900 0.009 0.000 1.011 34 Y CA -0.573 57.532 58.100 0.008 0.000 1.093 34 Y CB 2.114 40.571 38.460 -0.006 0.000 1.201 34 Y HN 0.514 nan 8.280 nan 0.000 0.455 35 K N 1.979 122.456 120.400 0.128 0.000 2.426 35 K HA 0.802 5.122 4.320 -0.001 0.000 0.254 35 K C -0.683 175.979 176.600 0.104 0.000 0.936 35 K CA -0.436 55.904 56.287 0.088 0.000 0.801 35 K CB 1.478 34.003 32.500 0.041 0.000 1.139 35 K HN 0.898 nan 8.250 nan 0.000 0.424 36 G N 0.942 109.793 108.800 0.086 0.000 2.489 36 G HA2 0.327 4.286 3.960 -0.001 0.000 0.305 36 G HA3 0.327 4.286 3.960 -0.001 0.000 0.305 36 G C -1.259 173.676 174.900 0.058 0.000 1.311 36 G CA -0.504 44.640 45.100 0.073 0.000 0.813 36 G HN 0.542 nan 8.290 nan 0.000 0.480 37 V N -0.973 118.973 119.914 0.054 0.000 2.530 37 V HA 0.655 4.774 4.120 -0.001 0.000 0.282 37 V C 0.478 176.614 176.094 0.071 0.000 1.048 37 V CA -0.922 61.414 62.300 0.060 0.000 0.997 37 V CB 1.087 32.950 31.823 0.066 0.000 0.987 37 V HN 0.832 nan 8.190 nan 0.000 0.477 38 L N 4.051 125.312 121.223 0.064 0.000 2.597 38 L HA 0.239 4.578 4.340 -0.001 0.000 0.271 38 L C 0.952 177.870 176.870 0.079 0.000 1.157 38 L CA 0.825 55.703 54.840 0.063 0.000 0.928 38 L CB -0.289 41.798 42.059 0.046 0.000 1.216 38 L HN 0.914 nan 8.230 nan 0.000 0.481 39 H N 4.087 123.148 119.070 -0.015 0.000 2.476 39 H HA 0.627 5.182 4.556 -0.001 0.000 0.292 39 H C -0.091 175.236 175.328 -0.000 0.000 1.019 39 H CA 0.632 56.669 56.048 -0.018 0.000 1.330 39 H CB 0.617 30.345 29.762 -0.056 0.000 1.451 39 H HN 0.679 nan 8.280 nan 0.000 0.535 40 A N -0.160 122.665 122.820 0.009 0.000 2.605 40 A HA 0.577 4.896 4.320 -0.001 0.000 0.294 40 A C -1.820 175.789 177.584 0.041 0.000 1.062 40 A CA -0.451 51.580 52.037 -0.011 0.000 0.682 40 A CB 1.207 20.221 19.000 0.023 0.000 1.278 40 A HN 0.049 nan 8.150 nan 0.000 0.410 41 V N 2.680 122.615 119.914 0.036 0.000 2.686 41 V HA 0.549 4.668 4.120 -0.001 0.000 0.306 41 V C -1.033 175.085 176.094 0.039 0.000 1.065 41 V CA -0.484 61.848 62.300 0.053 0.000 0.894 41 V CB 1.967 33.826 31.823 0.060 0.000 1.004 41 V HN 1.151 nan 8.190 nan 0.000 0.424 42 D N 2.738 123.162 120.400 0.040 0.000 2.569 42 D HA 0.292 4.932 4.640 -0.001 0.000 0.266 42 D C 0.636 176.925 176.300 -0.018 0.000 1.164 42 D CA -0.782 53.229 54.000 0.017 0.000 1.071 42 D CB 0.582 41.401 40.800 0.031 0.000 1.183 42 D HN 0.160 nan 8.370 nan 0.000 0.613 43 N N -0.700 117.976 118.700 -0.040 0.000 2.309 43 N HA -0.116 4.624 4.740 -0.001 0.000 0.182 43 N C 1.210 176.633 175.510 -0.145 0.000 1.018 43 N CA 0.843 53.845 53.050 -0.080 0.000 0.876 43 N CB -0.161 38.282 38.487 -0.073 0.000 0.972 43 N HN 0.505 nan 8.380 nan 0.000 0.434 44 Q N -0.050 119.655 119.800 -0.158 0.000 2.444 44 Q HA 0.120 4.459 4.340 -0.001 0.000 0.206 44 Q C -0.191 175.610 176.000 -0.332 0.000 0.948 44 Q CA -0.120 55.479 55.803 -0.341 0.000 0.946 44 Q CB 0.384 28.921 28.738 -0.336 0.000 1.027 44 Q HN 0.037 nan 8.270 nan 0.000 0.513 45 L N 0.337 121.486 121.223 -0.123 0.000 4.351 45 L HA -0.204 4.136 4.340 -0.001 0.000 0.410 45 L C -0.747 176.197 176.870 0.122 0.000 1.150 45 L CA 0.599 55.432 54.840 -0.011 0.000 0.961 45 L CB -2.119 39.901 42.059 -0.066 0.000 2.130 45 L HN 0.313 nan 8.230 nan 0.000 0.787 46 N N 0.502 119.287 118.700 0.142 0.000 2.508 46 N HA 0.510 5.249 4.740 -0.001 0.000 0.264 46 N C 0.305 175.898 175.510 0.138 0.000 1.216 46 N CA 0.083 53.251 53.050 0.197 0.000 0.943 46 N CB 1.164 39.767 38.487 0.193 0.000 1.113 46 N HN 0.308 nan 8.380 nan 0.000 0.447 47 I N 1.218 121.864 120.570 0.127 0.000 2.582 47 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 47 I C -0.562 175.584 176.117 0.048 0.000 1.066 47 I CA -0.972 60.381 61.300 0.089 0.000 1.053 47 I CB 2.238 40.286 38.000 0.080 0.000 1.241 47 I HN -0.030 nan 8.210 nan 0.000 0.421 48 V N 6.700 126.632 119.914 0.030 0.000 2.384 48 V HA 0.451 4.571 4.120 -0.001 0.000 0.287 48 V C -0.066 175.990 176.094 -0.063 0.000 1.020 48 V CA -0.496 61.751 62.300 -0.089 0.000 0.850 48 V CB 1.832 33.639 31.823 -0.027 0.000 0.987 48 V HN 0.453 nan 8.190 nan 0.000 0.436 49 L N 4.173 125.304 121.223 -0.154 0.000 2.317 49 L HA 0.826 5.166 4.340 -0.001 0.000 0.281 49 L C 0.351 177.145 176.870 -0.126 0.000 1.024 49 L CA -0.502 54.298 54.840 -0.066 0.000 0.810 49 L CB 1.845 43.884 42.059 -0.035 0.000 1.240 49 L HN 0.719 nan 8.230 nan 0.000 0.427 50 A N 2.211 124.998 122.820 -0.055 0.000 2.312 50 A HA 0.456 4.775 4.320 -0.001 0.000 0.328 50 A C 0.106 177.674 177.584 -0.026 0.000 1.158 50 A CA -0.565 51.403 52.037 -0.114 0.000 0.821 50 A CB 0.472 19.400 19.000 -0.119 0.000 1.170 50 A HN 0.867 nan 8.150 nan 0.000 0.490 51 N N -0.749 117.939 118.700 -0.020 0.000 2.669 51 N HA -0.182 4.557 4.740 -0.001 0.000 0.266 51 N C -0.032 175.514 175.510 0.061 0.000 1.024 51 N CA 1.157 54.220 53.050 0.021 0.000 0.766 51 N CB -1.049 37.444 38.487 0.010 0.000 0.898 51 N HN 1.109 nan 8.380 nan 0.000 0.548 52 A N 0.165 123.058 122.820 0.120 0.000 2.299 52 A HA 0.842 5.161 4.320 -0.001 0.000 0.332 52 A C 0.412 178.170 177.584 0.290 0.000 1.131 52 A CA -0.009 52.144 52.037 0.194 0.000 0.844 52 A CB 1.423 20.556 19.000 0.222 0.000 1.251 52 A HN 0.569 nan 8.150 nan 0.000 0.486 53 S N 0.224 116.078 115.700 0.256 0.000 2.546 53 S HA 0.646 5.115 4.470 -0.001 0.000 0.274 53 S C -0.655 173.950 174.600 0.008 0.000 1.121 53 S CA -0.817 57.498 58.200 0.191 0.000 0.887 53 S CB 1.317 64.552 63.200 0.059 0.000 1.094 53 S HN 1.033 nan 8.310 nan 0.000 0.474 54 N N 1.181 119.785 118.700 -0.160 0.000 2.566 54 N HA 0.450 5.189 4.740 -0.001 0.000 0.299 54 N C 0.379 175.751 175.510 -0.231 0.000 1.277 54 N CA -0.969 51.760 53.050 -0.536 0.000 0.965 54 N CB 0.116 38.126 38.487 -0.795 0.000 1.142 54 N HN 0.457 nan 8.380 nan 0.000 0.596 55 K N -0.976 119.295 120.400 -0.215 0.000 2.439 55 K HA 0.099 4.419 4.320 -0.001 0.000 0.197 55 K C 0.839 177.397 176.600 -0.069 0.000 1.041 55 K CA 0.619 56.839 56.287 -0.111 0.000 0.970 55 K CB -0.498 31.947 32.500 -0.091 0.000 0.773 55 K HN 0.679 nan 8.250 nan 0.000 0.479 56 A N 0.015 122.798 122.820 -0.062 0.000 2.275 56 A HA 0.333 4.652 4.320 -0.001 0.000 0.212 56 A C 1.345 178.914 177.584 -0.024 0.000 1.201 56 A CA 0.757 52.776 52.037 -0.029 0.000 0.843 56 A CB -0.112 18.884 19.000 -0.007 0.000 0.873 56 A HN 0.323 nan 8.150 nan 0.000 0.492 57 G N -0.451 108.329 108.800 -0.033 0.000 2.176 57 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 57 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 57 G C -0.057 174.818 174.900 -0.042 0.000 0.979 57 G CA 0.306 45.386 45.100 -0.033 0.000 0.641 57 G HN 0.634 nan 8.290 nan 0.000 0.530 58 E N 0.689 120.878 120.200 -0.019 0.000 2.392 58 E HA 0.461 4.810 4.350 -0.001 0.000 0.264 58 E C 0.240 176.738 176.600 -0.170 0.000 1.024 58 E CA 0.287 56.629 56.400 -0.097 0.000 0.903 58 E CB 0.576 30.315 29.700 0.064 0.000 0.963 58 E HN 0.428 nan 8.360 nan 0.000 0.432 59 K N 1.888 122.002 120.400 -0.478 0.000 2.328 59 K HA 0.582 4.902 4.320 -0.001 0.000 0.246 59 K C -1.095 175.006 176.600 -0.832 0.000 0.955 59 K CA -0.695 55.368 56.287 -0.374 0.000 0.817 59 K CB 1.387 33.770 32.500 -0.194 0.000 1.208 59 K HN 0.271 nan 8.250 nan 0.000 0.432 60 F N 0.435 120.411 119.950 0.043 0.000 2.581 60 F HA 0.258 4.784 4.527 -0.001 0.000 0.311 60 F C 1.244 177.028 175.800 -0.027 0.000 1.113 60 F CA -1.061 56.946 58.000 0.012 0.000 0.935 60 F CB 1.447 40.452 39.000 0.008 0.000 1.232 60 F HN 0.595 nan 8.300 nan 0.000 0.445 61 N N 1.529 120.286 118.700 0.095 0.000 2.166 61 N HA -0.067 4.673 4.740 -0.001 0.000 0.186 61 N C -0.106 175.376 175.510 -0.046 0.000 1.019 61 N CA 1.176 54.235 53.050 0.015 0.000 0.856 61 N CB 0.242 38.731 38.487 0.004 0.000 0.993 61 N HN 0.578 nan 8.380 nan 0.000 0.426 62 R N 0.024 120.498 120.500 -0.043 0.000 2.604 62 R HA 0.458 4.797 4.340 -0.001 0.000 0.281 62 R C -1.533 174.583 176.300 -0.308 0.000 1.020 62 R CA -0.636 55.301 56.100 -0.272 0.000 0.899 62 R CB 2.733 32.789 30.300 -0.407 0.000 1.205 62 R HN -0.164 nan 8.270 nan 0.000 0.450 63 V N 4.103 123.739 119.914 -0.464 0.000 2.483 63 V HA 0.446 4.565 4.120 -0.001 0.000 0.297 63 V C -1.032 174.749 176.094 -0.522 0.000 1.027 63 V CA -0.707 61.322 62.300 -0.451 0.000 0.855 63 V CB 1.424 32.948 31.823 -0.498 0.000 0.995 63 V HN 0.551 nan 8.190 nan 0.000 0.424 64 F N 5.518 125.369 119.950 -0.164 0.000 2.361 64 F HA 0.600 5.126 4.527 -0.001 0.000 0.364 64 F C 0.414 176.143 175.800 -0.120 0.000 1.120 64 F CA -0.243 57.700 58.000 -0.095 0.000 1.102 64 F CB 0.737 39.698 39.000 -0.065 0.000 1.183 64 F HN 0.258 nan 8.300 nan 0.000 0.476 68 R N 0.222 120.362 120.500 -0.599 0.000 2.200 68 R HA -0.064 4.275 4.340 -0.001 0.000 0.234 68 R C 0.398 176.428 176.300 -0.449 0.000 1.127 68 R CA 2.181 57.950 56.100 -0.553 0.000 0.989 68 R CB -0.305 29.566 30.300 -0.714 0.000 0.869 68 R HN 0.591 nan 8.270 nan 0.000 0.459 69 Y N -0.570 119.683 120.300 -0.078 0.000 2.467 69 Y HA 0.295 4.845 4.550 -0.001 0.000 0.250 69 Y C 0.024 175.933 175.900 0.016 0.000 1.155 69 Y CA -0.451 57.634 58.100 -0.026 0.000 1.249 69 Y CB 0.699 39.135 38.460 -0.040 0.000 1.146 69 Y HN -0.089 nan 8.280 nan 0.000 0.524 70 I N 0.473 121.121 120.570 0.130 0.000 2.337 70 I HA 0.052 4.222 4.170 -0.001 0.000 0.291 70 I C 0.728 176.912 176.117 0.111 0.000 1.046 70 I CA -0.173 61.201 61.300 0.122 0.000 1.324 70 I CB 1.308 39.399 38.000 0.151 0.000 1.409 70 I HN -0.029 nan 8.210 nan 0.000 0.494 71 V N 5.620 125.578 119.914 0.074 0.000 2.331 71 V HA -0.046 4.073 4.120 -0.001 0.000 0.242 71 V C 0.576 176.796 176.094 0.211 0.000 1.034 71 V CA 1.151 63.526 62.300 0.124 0.000 1.027 71 V CB -0.644 31.252 31.823 0.121 0.000 0.667 71 V HN 0.852 nan 8.190 nan 0.000 0.457 72 H N -1.857 117.265 119.070 0.087 0.000 3.014 72 H HA 0.525 5.080 4.556 -0.001 0.000 0.337 72 H C -1.851 173.501 175.328 0.040 0.000 1.320 72 H CA -1.176 54.908 56.048 0.060 0.000 1.128 72 H CB 1.673 31.447 29.762 0.021 0.000 1.862 72 H HN 0.034 nan 8.280 nan 0.000 0.536 73 I N 2.259 122.890 120.570 0.102 0.000 2.465 73 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 73 I C -0.631 175.515 176.117 0.049 0.000 1.014 73 I CA -0.609 60.711 61.300 0.034 0.000 1.093 73 I CB 1.523 39.526 38.000 0.006 0.000 1.267 73 I HN 0.556 nan 8.210 nan 0.000 0.431 74 D N 3.567 124.008 120.400 0.067 0.000 2.481 74 D HA 0.316 4.956 4.640 -0.001 0.000 0.244 74 D C -0.142 176.173 176.300 0.025 0.000 1.057 74 D CA -0.351 53.682 54.000 0.055 0.000 0.848 74 D CB 2.182 43.044 40.800 0.104 0.000 1.388 74 D HN 0.502 nan 8.370 nan 0.000 0.475 75 S N -0.425 115.279 115.700 0.006 0.000 2.564 75 S HA 0.249 4.718 4.470 -0.001 0.000 0.278 75 S C 1.060 175.672 174.600 0.020 0.000 1.333 75 S CA -0.351 57.855 58.200 0.011 0.000 1.048 75 S CB 0.909 64.111 63.200 0.003 0.000 0.900 75 S HN 0.552 nan 8.310 nan 0.000 0.505 76 T N -1.363 113.206 114.554 0.025 0.000 3.010 76 T HA 0.263 4.612 4.350 -0.001 0.000 0.257 76 T C 0.063 174.777 174.700 0.023 0.000 1.020 76 T CA -0.344 61.771 62.100 0.025 0.000 0.938 76 T CB -0.298 68.586 68.868 0.027 0.000 1.049 76 T HN 0.706 nan 8.240 nan 0.000 0.522 77 E N 1.429 121.645 120.200 0.026 0.000 2.266 77 E HA 0.434 4.783 4.350 -0.001 0.000 0.277 77 E C -0.269 176.345 176.600 0.023 0.000 1.018 77 E CA -0.729 55.687 56.400 0.027 0.000 0.840 77 E CB 1.355 31.076 29.700 0.035 0.000 1.082 77 E HN 0.186 nan 8.360 nan 0.000 0.395 78 R N 1.865 122.378 120.500 0.021 0.000 2.490 78 R HA 0.209 4.548 4.340 -0.001 0.000 0.278 78 R C 0.149 176.457 176.300 0.014 0.000 1.069 78 R CA -0.704 55.406 56.100 0.016 0.000 1.080 78 R CB 0.666 30.976 30.300 0.016 0.000 1.030 78 R HN 0.311 nan 8.270 nan 0.000 0.491 79 R N 1.817 122.321 120.500 0.007 0.000 2.784 79 R HA 0.096 4.436 4.340 -0.001 0.000 0.266 79 R C 0.420 176.697 176.300 -0.038 0.000 1.044 79 R CA -0.032 56.064 56.100 -0.006 0.000 1.151 79 R CB 0.151 30.450 30.300 -0.002 0.000 1.037 79 R HN 0.533 nan 8.270 nan 0.000 0.478 80 I N 1.734 122.231 120.570 -0.121 0.000 2.692 80 I HA -0.145 4.024 4.170 -0.001 0.000 0.284 80 I C 1.357 177.395 176.117 -0.132 0.000 1.159 80 I CA 0.338 61.531 61.300 -0.178 0.000 1.423 80 I CB 0.283 37.952 38.000 -0.551 0.000 1.380 80 I HN 0.447 nan 8.210 nan 0.000 0.580 84 E N 1.229 121.419 120.200 -0.017 0.000 2.153 84 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 84 E C 1.295 178.023 176.600 0.214 0.000 0.988 84 E CA 1.432 57.906 56.400 0.123 0.000 0.811 84 E CB -0.142 29.695 29.700 0.229 0.000 0.746 84 E HN 0.273 nan 8.360 nan 0.000 0.466 85 F N 0.377 120.254 119.950 -0.121 0.000 2.146 85 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 85 F C 2.045 177.822 175.800 -0.038 0.000 1.096 85 F CA 1.678 59.484 58.000 -0.322 0.000 1.275 85 F CB -0.579 38.035 39.000 -0.643 0.000 1.008 85 F HN 0.103 nan 8.300 nan 0.000 0.480 86 A N 0.142 123.016 122.820 0.091 0.000 1.902 86 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 86 A C 2.170 179.750 177.584 -0.008 0.000 1.181 86 A CA 1.874 53.950 52.037 0.066 0.000 0.623 86 A CB -0.822 18.267 19.000 0.149 0.000 0.818 86 A HN 0.443 nan 8.150 nan 0.000 0.443 87 K N -0.427 119.973 120.400 0.000 0.000 1.977 87 K HA -0.222 4.097 4.320 -0.001 0.000 0.218 87 K C 2.300 178.899 176.600 -0.002 0.000 1.051 87 K CA 2.163 58.454 56.287 0.007 0.000 0.953 87 K CB -0.317 32.194 32.500 0.018 0.000 0.727 87 K HN 0.576 nan 8.250 nan 0.000 0.445 88 Q N -0.816 118.993 119.800 0.015 0.000 2.248 88 Q HA -0.177 4.162 4.340 -0.001 0.000 0.208 88 Q C 1.937 177.900 176.000 -0.061 0.000 0.984 88 Q CA 1.363 57.165 55.803 -0.001 0.000 0.875 88 Q CB -0.104 28.688 28.738 0.090 0.000 0.910 88 Q HN 0.448 nan 8.270 nan 0.000 0.433 89 A N 0.714 123.455 122.820 -0.132 0.000 1.970 89 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 89 A C 1.887 179.560 177.584 0.148 0.000 1.170 89 A CA 1.385 53.405 52.037 -0.029 0.000 0.645 89 A CB -0.279 18.602 19.000 -0.198 0.000 0.816 89 A HN 0.288 nan 8.150 nan 0.000 0.447 90 E N 0.979 121.224 120.200 0.074 0.000 2.118 90 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 90 E C 1.771 178.393 176.600 0.036 0.000 0.992 90 E CA 1.840 58.292 56.400 0.086 0.000 0.804 90 E CB -0.304 29.427 29.700 0.052 0.000 0.741 90 E HN 0.613 nan 8.360 nan 0.000 0.458 91 K N -0.256 120.136 120.400 -0.014 0.000 2.209 91 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 91 K C 2.058 178.582 176.600 -0.126 0.000 1.048 91 K CA 1.465 57.719 56.287 -0.055 0.000 0.940 91 K CB -0.086 32.380 32.500 -0.056 0.000 0.729 91 K HN 0.300 nan 8.250 nan 0.000 0.451 92 I N -0.725 119.709 120.570 -0.228 0.000 2.867 92 I HA -0.050 4.119 4.170 -0.001 0.000 0.265 92 I C 0.183 175.892 176.117 -0.681 0.000 1.162 92 I CA 0.437 61.419 61.300 -0.531 0.000 1.471 92 I CB 0.414 37.896 38.000 -0.864 0.000 1.123 92 I HN -0.069 nan 8.210 nan 0.000 0.440 93 F N 1.386 121.325 119.950 -0.017 0.000 2.523 93 F HA 0.399 4.926 4.527 -0.001 0.000 0.322 93 F C -2.440 173.359 175.800 -0.002 0.000 1.361 93 F CA -2.443 55.555 58.000 -0.004 0.000 1.151 93 F CB -0.259 38.742 39.000 0.003 0.000 1.391 93 F HN -0.296 nan 8.300 nan 0.000 0.566 94 P HA 0.071 nan 4.420 nan 0.000 0.259 94 P C 0.758 178.107 177.300 0.081 0.000 1.163 94 P CA 1.207 64.348 63.100 0.068 0.000 0.760 94 P CB 0.383 32.102 31.700 0.031 0.000 0.762 98 K N 3.458 123.903 120.400 0.075 0.000 2.426 98 K HA 0.531 4.851 4.320 -0.001 0.000 0.254 98 K C -1.284 175.390 176.600 0.123 0.000 0.936 98 K CA -0.647 55.689 56.287 0.082 0.000 0.801 98 K CB 2.537 35.057 32.500 0.034 0.000 1.139 98 K HN 0.715 nan 8.250 nan 0.000 0.424 99 Y N 3.490 123.811 120.300 0.036 0.000 2.326 99 Y HA 0.416 4.966 4.550 -0.000 0.000 0.337 99 Y C -0.366 175.548 175.900 0.023 0.000 1.023 99 Y CA -0.919 57.204 58.100 0.039 0.000 1.143 99 Y CB 0.608 39.094 38.460 0.043 0.000 1.183 99 Y HN 0.497 nan 8.280 nan 0.000 0.485 100 I N 6.891 127.002 120.570 -0.765 0.000 2.330 100 I HA 0.153 4.323 4.170 -0.001 0.000 0.286 100 I C 0.900 176.496 176.117 -0.867 0.000 1.025 100 I CA -0.330 60.615 61.300 -0.590 0.000 1.197 100 I CB 1.588 39.405 38.000 -0.306 0.000 1.358 100 I HN 0.710 nan 8.210 nan 0.000 0.467 101 E N 5.026 124.865 120.200 -0.600 0.000 2.058 101 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 101 E C 1.671 178.169 176.600 -0.170 0.000 0.997 101 E CA 1.888 58.113 56.400 -0.292 0.000 0.801 101 E CB 0.087 29.764 29.700 -0.039 0.000 0.746 101 E HN 0.621 nan 8.360 nan 0.000 0.450 102 E N -1.080 119.033 120.200 -0.145 0.000 2.108 102 E HA -0.232 4.117 4.350 -0.001 0.000 0.203 102 E C 1.087 177.639 176.600 -0.081 0.000 1.022 102 E CA 2.219 58.565 56.400 -0.089 0.000 0.823 102 E CB -0.090 29.560 29.700 -0.082 0.000 0.744 102 E HN 0.570 nan 8.360 nan 0.000 0.456 103 T N -2.928 111.557 114.554 -0.114 0.000 3.043 103 T HA 0.119 4.468 4.350 -0.001 0.000 0.272 103 T C 0.293 174.951 174.700 -0.071 0.000 0.990 103 T CA 0.286 62.339 62.100 -0.078 0.000 0.897 103 T CB 0.144 68.970 68.868 -0.071 0.000 1.111 103 T HN 0.230 nan 8.240 nan 0.000 0.529 104 N N 0.274 118.904 118.700 -0.117 0.000 2.756 104 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 104 N C -0.941 174.573 175.510 0.007 0.000 1.062 104 N CA 0.484 53.530 53.050 -0.006 0.000 0.696 104 N CB -1.731 36.808 38.487 0.086 0.000 0.946 104 N HN 0.447 nan 8.380 nan 0.000 0.548 105 V N 0.083 119.923 119.914 -0.123 0.000 2.960 105 V HA 0.704 4.824 4.120 -0.001 0.000 0.315 105 V C 0.078 176.156 176.094 -0.026 0.000 1.087 105 V CA -0.821 61.445 62.300 -0.058 0.000 0.982 105 V CB 2.282 34.059 31.823 -0.078 0.000 1.039 105 V HN 0.004 nan 8.190 nan 0.000 0.437 106 V N 4.445 124.393 119.914 0.057 0.000 2.444 106 V HA 0.476 4.595 4.120 -0.001 0.000 0.294 106 V C -0.410 175.729 176.094 0.075 0.000 1.022 106 V CA -0.433 61.952 62.300 0.141 0.000 0.850 106 V CB 1.591 33.603 31.823 0.314 0.000 0.992 106 V HN 0.587 nan 8.190 nan 0.000 0.426 107 L N 5.957 127.205 121.223 0.042 0.000 2.307 107 L HA 0.609 4.948 4.340 -0.001 0.000 0.282 107 L C -0.507 176.359 176.870 -0.006 0.000 1.051 107 L CA -0.386 54.456 54.840 0.003 0.000 0.804 107 L CB 1.524 43.575 42.059 -0.013 0.000 1.197 107 L HN 0.483 nan 8.230 nan 0.000 0.431 108 I N 3.044 123.578 120.570 -0.061 0.000 2.495 108 I HA 0.449 4.619 4.170 -0.001 0.000 0.277 108 I C 0.661 176.700 176.117 -0.130 0.000 1.045 108 I CA -0.230 60.982 61.300 -0.147 0.000 1.135 108 I CB 1.181 38.966 38.000 -0.357 0.000 1.241 108 I HN 0.895 nan 8.210 nan 0.000 0.469 109 G N 5.879 114.639 108.800 -0.067 0.000 2.498 109 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.245 109 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.245 109 G C 0.260 175.142 174.900 -0.030 0.000 1.204 109 G CA 0.365 45.442 45.100 -0.038 0.000 0.933 109 G HN 0.710 nan 8.290 nan 0.000 0.574 110 D N -0.452 119.934 120.400 -0.025 0.000 2.449 110 D HA 0.125 4.765 4.640 -0.001 0.000 0.210 110 D C 1.282 177.568 176.300 -0.024 0.000 1.094 110 D CA 0.633 54.621 54.000 -0.020 0.000 0.846 110 D CB 0.345 41.138 40.800 -0.011 0.000 1.003 110 D HN 0.525 nan 8.370 nan 0.000 0.504 111 K N 0.676 121.058 120.400 -0.031 0.000 2.536 111 K HA 0.285 4.604 4.320 -0.001 0.000 0.203 111 K C -0.554 176.022 176.600 -0.041 0.000 1.063 111 K CA -0.125 56.144 56.287 -0.030 0.000 1.063 111 K CB 2.776 35.264 32.500 -0.021 0.000 0.843 111 K HN -0.071 nan 8.250 nan 0.000 0.521 112 V N 1.718 121.598 119.914 -0.056 0.000 2.487 112 V HA 0.392 4.512 4.120 -0.001 0.000 0.298 112 V C -0.642 175.418 176.094 -0.056 0.000 1.028 112 V CA -0.852 61.408 62.300 -0.067 0.000 0.860 112 V CB 2.129 33.885 31.823 -0.112 0.000 0.991 112 V HN 0.168 nan 8.190 nan 0.000 0.427 113 R N 3.565 124.037 120.500 -0.047 0.000 2.628 113 R HA 0.836 5.176 4.340 -0.001 0.000 0.288 113 R C -2.113 174.159 176.300 -0.047 0.000 0.980 113 R CA -0.405 55.671 56.100 -0.040 0.000 0.891 113 R CB 2.247 32.520 30.300 -0.044 0.000 1.188 113 R HN 0.505 nan 8.270 nan 0.000 0.450 114 V N 3.509 123.400 119.914 -0.038 0.000 2.577 114 V HA 0.416 4.536 4.120 -0.001 0.000 0.303 114 V C -0.249 175.793 176.094 -0.086 0.000 1.042 114 V CA -0.627 61.623 62.300 -0.084 0.000 0.872 114 V CB 1.665 33.412 31.823 -0.127 0.000 0.998 114 V HN 0.991 nan 8.190 nan 0.000 0.423 115 S N 2.307 117.964 115.700 -0.073 0.000 2.759 115 S HA 0.460 4.929 4.470 -0.001 0.000 0.310 115 S C 0.750 175.367 174.600 0.028 0.000 1.123 115 S CA -0.246 57.932 58.200 -0.037 0.000 0.959 115 S CB 1.595 64.772 63.200 -0.038 0.000 1.172 115 S HN 0.855 nan 8.310 nan 0.000 0.539 116 E N -0.076 120.141 120.200 0.029 0.000 2.516 116 E HA -0.014 4.335 4.350 -0.001 0.000 0.199 116 E C 1.319 178.044 176.600 0.208 0.000 1.069 116 E CA 0.850 57.297 56.400 0.077 0.000 0.876 116 E CB -0.770 28.939 29.700 0.015 0.000 0.843 116 E HN 0.783 nan 8.360 nan 0.000 0.530 117 I N -3.563 117.068 120.570 0.100 0.000 4.154 117 I HA 0.519 4.688 4.170 -0.001 0.000 0.334 117 I C 0.577 176.572 176.117 -0.204 0.000 1.371 117 I CA -0.251 61.070 61.300 0.035 0.000 1.110 117 I CB 0.990 38.986 38.000 -0.007 0.000 1.085 117 I HN 0.054 nan 8.210 nan 0.000 0.398 118 G N 0.608 109.168 108.800 -0.399 0.000 2.337 118 G HA2 0.336 4.296 3.960 -0.001 0.000 0.298 118 G HA3 0.336 4.296 3.960 -0.001 0.000 0.298 118 G C -1.757 172.861 174.900 -0.471 0.000 1.335 118 G CA -0.538 44.154 45.100 -0.679 0.000 0.875 118 G HN -0.102 nan 8.290 nan 0.000 0.579 119 V N 0.907 120.582 119.914 -0.398 0.000 2.398 119 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 119 V C 0.085 176.098 176.094 -0.135 0.000 1.026 119 V CA -0.525 61.653 62.300 -0.204 0.000 0.868 119 V CB 1.397 33.142 31.823 -0.131 0.000 0.982 119 V HN 0.677 nan 8.190 nan 0.000 0.443 120 E N 2.786 122.929 120.200 -0.095 0.000 2.204 120 E HA 0.729 5.078 4.350 -0.001 0.000 0.276 120 E C 0.277 176.845 176.600 -0.054 0.000 0.974 120 E CA -0.074 56.283 56.400 -0.072 0.000 0.815 120 E CB 2.093 31.756 29.700 -0.062 0.000 1.119 120 E HN 1.006 nan 8.360 nan 0.000 0.393 121 G N 0.249 109.023 108.800 -0.044 0.000 2.347 121 G HA2 0.134 4.093 3.960 -0.001 0.000 0.477 121 G HA3 0.134 4.093 3.960 -0.001 0.000 0.477 121 G C -1.452 173.434 174.900 -0.023 0.000 1.349 121 G CA -0.872 44.209 45.100 -0.033 0.000 1.000 121 G HN 0.418 nan 8.290 nan 0.000 0.605 122 V N -0.091 119.815 119.914 -0.014 0.000 3.114 122 V HA 0.989 5.109 4.120 -0.001 0.000 0.308 122 V C 0.931 177.028 176.094 0.005 0.000 1.168 122 V CA 0.760 63.058 62.300 -0.004 0.000 1.015 122 V CB 1.432 33.251 31.823 -0.005 0.000 1.050 122 V HN 2.993 nan 8.190 nan 0.000 0.433 123 G N 3.099 111.908 108.800 0.015 0.000 2.592 123 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.684 123 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.684 123 G C -2.394 172.531 174.900 0.042 0.000 1.291 123 G CA -0.162 44.953 45.100 0.025 0.000 0.891 123 G HN 0.578 nan 8.290 nan 0.000 0.544 124 P HA -0.107 nan 4.420 nan 0.000 0.216 124 P C 2.160 179.536 177.300 0.127 0.000 1.157 124 P CA 1.869 65.017 63.100 0.080 0.000 0.880 124 P CB 0.060 31.804 31.700 0.073 0.000 0.791 125 V N -0.427 119.563 119.914 0.126 0.000 2.358 125 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 125 V C 2.384 178.532 176.094 0.091 0.000 1.047 125 V CA 2.202 64.603 62.300 0.167 0.000 1.035 125 V CB -1.545 30.292 31.823 0.024 0.000 0.658 125 V HN 0.096 nan 8.190 nan 0.000 0.452 126 A N -0.666 122.177 122.820 0.038 0.000 1.877 126 A HA -0.232 4.087 4.320 -0.001 0.000 0.216 126 A C 2.158 179.786 177.584 0.074 0.000 1.186 126 A CA 1.922 53.975 52.037 0.027 0.000 0.620 126 A CB -0.539 18.464 19.000 0.005 0.000 0.822 126 A HN 0.490 nan 8.150 nan 0.000 0.443 127 E N -0.360 119.890 120.200 0.083 0.000 2.058 127 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 127 E C 2.222 178.906 176.600 0.141 0.000 0.997 127 E CA 0.857 57.312 56.400 0.091 0.000 0.801 127 E CB -0.329 29.416 29.700 0.075 0.000 0.746 127 E HN 0.353 nan 8.360 nan 0.000 0.450 128 R N 0.034 120.650 120.500 0.193 0.000 2.120 128 R HA 0.026 4.366 4.340 -0.001 0.000 0.234 128 R C 1.829 178.343 176.300 0.356 0.000 1.123 128 R CA 1.220 57.473 56.100 0.255 0.000 0.975 128 R CB -0.443 30.042 30.300 0.309 0.000 0.866 128 R HN 0.160 nan 8.270 nan 0.000 0.446 129 A N 0.214 123.256 122.820 0.370 0.000 2.072 129 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 129 A C 1.961 179.772 177.584 0.379 0.000 1.156 129 A CA 0.726 53.008 52.037 0.408 0.000 0.701 129 A CB -0.064 19.093 19.000 0.262 0.000 0.816 129 A HN 0.222 nan 8.150 nan 0.000 0.458 130 K N -0.388 120.155 120.400 0.238 0.000 2.103 130 K HA -0.040 4.280 4.320 -0.001 0.000 0.204 130 K C 2.107 178.860 176.600 0.254 0.000 1.052 130 K CA 1.151 57.548 56.287 0.183 0.000 0.945 130 K CB -0.089 32.456 32.500 0.075 0.000 0.722 130 K HN 0.336 nan 8.250 nan 0.000 0.443 131 R N 0.677 121.314 120.500 0.228 0.000 2.148 131 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 131 R C 2.231 178.690 176.300 0.264 0.000 1.088 131 R CA 0.610 56.834 56.100 0.207 0.000 0.985 131 R CB -0.078 30.310 30.300 0.147 0.000 0.880 131 R HN 0.160 nan 8.270 nan 0.000 0.451 132 L N -0.223 121.204 121.223 0.341 0.000 2.095 132 L HA -0.078 4.261 4.340 -0.001 0.000 0.204 132 L C 1.891 179.116 176.870 0.592 0.000 1.080 132 L CA 1.363 56.441 54.840 0.396 0.000 0.759 132 L CB -0.258 42.010 42.059 0.349 0.000 0.914 132 L HN 0.167 nan 8.230 nan 0.000 0.439 133 F N 1.485 121.716 119.950 0.467 0.000 2.095 133 F HA -0.304 4.222 4.527 -0.001 0.000 0.298 133 F C 2.358 178.321 175.800 0.271 0.000 1.104 133 F CA 2.104 60.297 58.000 0.321 0.000 1.232 133 F CB 0.053 39.111 39.000 0.097 0.000 0.987 133 F HN 0.131 nan 8.300 nan 0.000 0.475 134 E N -0.236 120.270 120.200 0.509 0.000 2.118 134 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 134 E C 1.987 178.736 176.600 0.249 0.000 0.992 134 E CA 1.589 58.193 56.400 0.340 0.000 0.804 134 E CB -0.190 29.652 29.700 0.236 0.000 0.741 134 E HN 0.368 nan 8.360 nan 0.000 0.458 135 E N -0.298 120.050 120.200 0.246 0.000 2.150 135 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 135 E C 1.362 178.025 176.600 0.104 0.000 0.985 135 E CA 0.790 57.275 56.400 0.141 0.000 0.814 135 E CB -0.094 29.662 29.700 0.092 0.000 0.752 135 E HN 0.200 nan 8.360 nan 0.000 0.466 136 F N -0.045 119.925 119.950 0.033 0.000 2.146 136 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 136 F C 1.882 177.660 175.800 -0.037 0.000 1.096 136 F CA 0.982 58.967 58.000 -0.024 0.000 1.275 136 F CB -0.182 38.761 39.000 -0.095 0.000 1.008 136 F HN 0.038 nan 8.300 nan 0.000 0.480 137 L N -0.520 120.806 121.223 0.172 0.000 2.201 137 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 137 L C 2.290 179.213 176.870 0.089 0.000 1.105 137 L CA 1.071 55.982 54.840 0.118 0.000 0.775 137 L CB -0.563 41.594 42.059 0.164 0.000 0.913 137 L HN 0.064 nan 8.230 nan 0.000 0.440 138 K N 0.141 120.591 120.400 0.083 0.000 2.001 138 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 138 K C 1.140 177.754 176.600 0.023 0.000 1.048 138 K CA 0.828 57.146 56.287 0.051 0.000 0.932 138 K CB -0.037 32.490 32.500 0.045 0.000 0.715 138 K HN 0.151 nan 8.250 nan 0.000 0.437 139 R N 0.000 120.498 120.500 -0.003 0.000 2.786 139 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 139 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 139 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535