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_M 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 0.000 175.801 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.002 0.000 1.383 12 F CB 0.000 39.008 39.000 0.013 0.000 1.145 13 V N 0.942 120.886 119.914 0.049 0.000 2.332 13 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 13 V C 2.688 178.826 176.094 0.073 0.000 1.055 13 V CA 2.698 65.030 62.300 0.053 0.000 1.038 13 V CB -0.773 31.039 31.823 -0.018 0.000 0.651 13 V HN 0.666 nan 8.190 nan 0.000 0.450 14 A N 0.560 123.416 122.820 0.059 0.000 1.877 14 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 14 A C 2.179 179.801 177.584 0.064 0.000 1.186 14 A CA 1.748 53.814 52.037 0.048 0.000 0.620 14 A CB -0.449 18.572 19.000 0.034 0.000 0.822 14 A HN 0.625 nan 8.150 nan 0.000 0.443 15 E N 0.849 121.107 120.200 0.097 0.000 2.077 15 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 15 E C 1.988 178.632 176.600 0.073 0.000 0.989 15 E CA 1.135 57.584 56.400 0.081 0.000 0.800 15 E CB -0.921 28.833 29.700 0.091 0.000 0.746 15 E HN 0.658 nan 8.360 nan 0.000 0.452 16 L N 0.775 122.065 121.223 0.112 0.000 2.093 16 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 16 L C 2.339 179.246 176.870 0.061 0.000 1.085 16 L CA 1.183 56.076 54.840 0.089 0.000 0.755 16 L CB -0.565 41.578 42.059 0.142 0.000 0.904 16 L HN 0.130 nan 8.230 nan 0.000 0.435 17 N N 0.446 119.179 118.700 0.056 0.000 2.205 17 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 17 N C 1.478 177.002 175.510 0.023 0.000 1.015 17 N CA 0.992 54.060 53.050 0.031 0.000 0.862 17 N CB -0.039 38.462 38.487 0.023 0.000 0.986 17 N HN 0.205 nan 8.380 nan 0.000 0.429 18 N N -0.143 118.573 118.700 0.027 0.000 2.571 18 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 18 N C 0.296 175.819 175.510 0.022 0.000 1.154 18 N CA 0.441 53.503 53.050 0.020 0.000 0.907 18 N CB 0.132 38.630 38.487 0.018 0.000 0.977 18 N HN 0.392 nan 8.380 nan 0.000 0.449 19 L N 0.310 121.549 121.223 0.027 0.000 2.910 19 L HA 0.286 4.626 4.340 -0.000 0.000 0.252 19 L C 0.098 176.986 176.870 0.030 0.000 1.195 19 L CA -0.200 54.658 54.840 0.030 0.000 1.003 19 L CB 0.203 42.280 42.059 0.030 0.000 1.328 19 L HN -0.069 nan 8.230 nan 0.000 0.540 20 L N 1.060 122.296 121.223 0.021 0.000 2.540 20 L HA 0.065 4.405 4.340 -0.000 0.000 0.276 20 L C 1.462 178.346 176.870 0.023 0.000 1.212 20 L CA 1.016 55.864 54.840 0.013 0.000 0.893 20 L CB 0.189 42.242 42.059 -0.010 0.000 1.138 20 L HN 0.462 nan 8.230 nan 0.000 0.491 21 G N 2.083 110.904 108.800 0.036 0.000 2.176 21 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 21 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 21 G C 0.374 175.303 174.900 0.050 0.000 0.979 21 G CA -0.378 44.751 45.100 0.048 0.000 0.641 21 G HN 0.478 nan 8.290 nan 0.000 0.530 22 R N 0.724 121.252 120.500 0.047 0.000 2.573 22 R HA 0.547 4.887 4.340 -0.000 0.000 0.272 22 R C 0.201 176.528 176.300 0.046 0.000 1.009 22 R CA -0.812 55.316 56.100 0.047 0.000 1.059 22 R CB 0.826 31.153 30.300 0.045 0.000 1.112 22 R HN 0.510 nan 8.270 nan 0.000 0.517 23 E N 1.315 121.542 120.200 0.044 0.000 2.289 23 E HA 0.274 4.624 4.350 -0.000 0.000 0.278 23 E C -0.487 176.137 176.600 0.040 0.000 1.032 23 E CA -0.522 55.903 56.400 0.043 0.000 0.854 23 E CB 0.779 30.502 29.700 0.039 0.000 1.046 23 E HN 0.394 nan 8.360 nan 0.000 0.409 24 V N 0.974 120.914 119.914 0.043 0.000 3.167 24 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 24 V C -1.040 175.082 176.094 0.047 0.000 1.207 24 V CA -1.053 61.271 62.300 0.040 0.000 1.059 24 V CB 1.737 33.582 31.823 0.037 0.000 1.079 24 V HN 0.792 nan 8.190 nan 0.000 0.446 25 Q N 0.527 120.353 119.800 0.043 0.000 2.353 25 Q HA 0.771 5.111 4.340 -0.000 0.000 0.268 25 Q C -2.041 173.978 176.000 0.033 0.000 1.045 25 Q CA -0.692 55.138 55.803 0.045 0.000 0.811 25 Q CB 2.419 31.182 28.738 0.042 0.000 1.305 25 Q HN 0.816 nan 8.270 nan 0.000 0.447 26 V N 3.939 123.877 119.914 0.040 0.000 2.443 26 V HA 0.367 4.487 4.120 -0.000 0.000 0.293 26 V C -0.521 175.557 176.094 -0.026 0.000 1.021 26 V CA -0.789 61.517 62.300 0.010 0.000 0.848 26 V CB 1.723 33.584 31.823 0.064 0.000 0.998 26 V HN 0.620 nan 8.190 nan 0.000 0.424 27 V N 6.605 126.398 119.914 -0.202 0.000 2.407 27 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 27 V C 0.079 176.113 176.094 -0.100 0.000 1.037 27 V CA -0.291 61.874 62.300 -0.223 0.000 0.900 27 V CB 1.422 32.884 31.823 -0.601 0.000 0.983 27 V HN 0.619 nan 8.190 nan 0.000 0.459 28 L N 3.800 125.033 121.223 0.016 0.000 2.344 28 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 28 L C 1.388 178.314 176.870 0.093 0.000 1.035 28 L CA -0.410 54.480 54.840 0.083 0.000 0.807 28 L CB 1.930 44.065 42.059 0.127 0.000 1.237 28 L HN 0.756 nan 8.230 nan 0.000 0.442 29 S N -0.804 114.984 115.700 0.147 0.000 2.607 29 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 29 S C 0.978 175.659 174.600 0.135 0.000 0.969 29 S CA 0.431 58.712 58.200 0.136 0.000 0.927 29 S CB -0.531 62.749 63.200 0.134 0.000 0.772 29 S HN 0.826 nan 8.310 nan 0.000 0.533 30 N N 0.966 119.740 118.700 0.123 0.000 2.322 30 N HA 0.234 4.974 4.740 -0.000 0.000 0.194 30 N C 1.202 176.745 175.510 0.056 0.000 1.126 30 N CA 0.555 53.651 53.050 0.077 0.000 0.845 30 N CB -0.257 38.247 38.487 0.028 0.000 0.976 30 N HN 0.533 nan 8.380 nan 0.000 0.475 31 G N -0.270 108.566 108.800 0.059 0.000 2.217 31 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 31 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 31 G C -0.255 174.661 174.900 0.027 0.000 0.990 31 G CA 0.050 45.175 45.100 0.040 0.000 0.627 31 G HN 0.481 nan 8.290 nan 0.000 0.522 32 E N -0.355 119.873 120.200 0.046 0.000 2.374 32 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 32 E C -0.330 176.276 176.600 0.010 0.000 1.101 32 E CA -0.172 56.240 56.400 0.021 0.000 0.907 32 E CB 1.905 31.680 29.700 0.125 0.000 1.014 32 E HN 0.188 nan 8.360 nan 0.000 0.427 33 V N 2.749 122.593 119.914 -0.117 0.000 2.524 33 V HA 0.235 4.355 4.120 -0.000 0.000 0.297 33 V C -1.405 174.548 176.094 -0.235 0.000 1.035 33 V CA -0.803 61.446 62.300 -0.085 0.000 0.867 33 V CB 0.598 32.379 31.823 -0.070 0.000 1.004 33 V HN 0.555 nan 8.190 nan 0.000 0.426 34 Y N 3.012 123.313 120.300 0.002 0.000 2.377 34 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 34 Y C 0.200 176.108 175.900 0.014 0.000 1.011 34 Y CA -0.563 57.547 58.100 0.018 0.000 1.093 34 Y CB 2.096 40.562 38.460 0.009 0.000 1.201 34 Y HN 0.555 nan 8.280 nan 0.000 0.455 35 K N 2.104 122.577 120.400 0.122 0.000 2.376 35 K HA 0.813 5.133 4.320 -0.000 0.000 0.257 35 K C -0.626 176.034 176.600 0.099 0.000 0.939 35 K CA -0.379 55.958 56.287 0.084 0.000 0.809 35 K CB 1.296 33.819 32.500 0.038 0.000 1.121 35 K HN 0.866 nan 8.250 nan 0.000 0.425 36 G N 1.111 109.961 108.800 0.082 0.000 2.488 36 G HA2 0.272 4.232 3.960 -0.000 0.000 0.301 36 G HA3 0.272 4.232 3.960 -0.000 0.000 0.301 36 G C -1.610 173.323 174.900 0.055 0.000 1.339 36 G CA -0.783 44.359 45.100 0.069 0.000 0.803 36 G HN 0.389 nan 8.290 nan 0.000 0.482 37 V N 0.870 120.812 119.914 0.048 0.000 2.508 37 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 37 V C 0.557 176.693 176.094 0.069 0.000 1.041 37 V CA -0.344 61.990 62.300 0.057 0.000 1.016 37 V CB 1.151 33.011 31.823 0.061 0.000 0.984 37 V HN 0.676 nan 8.190 nan 0.000 0.478 38 L N 5.083 126.346 121.223 0.067 0.000 2.500 38 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 38 L C 0.889 177.818 176.870 0.098 0.000 1.149 38 L CA 0.750 55.632 54.840 0.071 0.000 0.897 38 L CB 0.118 42.209 42.059 0.054 0.000 1.178 38 L HN 0.751 nan 8.230 nan 0.000 0.473 39 H N 4.275 123.337 119.070 -0.013 0.000 2.506 39 H HA 0.632 5.188 4.556 -0.000 0.000 0.289 39 H C -0.134 175.195 175.328 0.001 0.000 1.009 39 H CA 0.571 56.610 56.048 -0.015 0.000 1.303 39 H CB 0.620 30.352 29.762 -0.050 0.000 1.453 39 H HN 0.688 nan 8.280 nan 0.000 0.526 40 A N 0.133 122.968 122.820 0.024 0.000 2.589 40 A HA 0.593 4.913 4.320 -0.000 0.000 0.296 40 A C -1.789 175.822 177.584 0.046 0.000 1.062 40 A CA -0.407 51.626 52.037 -0.006 0.000 0.686 40 A CB 1.351 20.364 19.000 0.023 0.000 1.282 40 A HN 0.087 nan 8.150 nan 0.000 0.404 41 V N 2.058 121.995 119.914 0.038 0.000 2.760 41 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 41 V C -1.027 175.090 176.094 0.039 0.000 1.077 41 V CA -0.662 61.670 62.300 0.054 0.000 0.910 41 V CB 1.914 33.773 31.823 0.060 0.000 1.008 41 V HN 1.122 nan 8.190 nan 0.000 0.424 42 D N 1.899 122.321 120.400 0.038 0.000 2.525 42 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 42 D C 0.554 176.842 176.300 -0.021 0.000 1.072 42 D CA -0.849 53.159 54.000 0.014 0.000 1.067 42 D CB 0.766 41.582 40.800 0.027 0.000 1.282 42 D HN 0.146 nan 8.370 nan 0.000 0.587 43 N N -0.426 118.249 118.700 -0.043 0.000 2.205 43 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 43 N C 1.204 176.625 175.510 -0.148 0.000 1.015 43 N CA 1.063 54.064 53.050 -0.081 0.000 0.862 43 N CB -0.198 38.244 38.487 -0.075 0.000 0.986 43 N HN 0.522 nan 8.380 nan 0.000 0.429 44 Q N -0.116 119.579 119.800 -0.174 0.000 2.444 44 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 44 Q C -0.217 175.568 176.000 -0.359 0.000 0.948 44 Q CA -0.136 55.446 55.803 -0.369 0.000 0.946 44 Q CB 0.394 28.895 28.738 -0.394 0.000 1.027 44 Q HN 0.060 nan 8.270 nan 0.000 0.513 45 L N -0.093 121.053 121.223 -0.129 0.000 4.351 45 L HA -0.229 4.111 4.340 -0.000 0.000 0.410 45 L C -0.750 176.195 176.870 0.125 0.000 1.150 45 L CA 0.781 55.617 54.840 -0.008 0.000 0.961 45 L CB -2.787 39.246 42.059 -0.044 0.000 2.130 45 L HN 0.313 nan 8.230 nan 0.000 0.787 46 N N 0.074 118.859 118.700 0.141 0.000 2.508 46 N HA 0.512 5.252 4.740 -0.000 0.000 0.264 46 N C 0.198 175.792 175.510 0.140 0.000 1.216 46 N CA -0.239 52.931 53.050 0.200 0.000 0.943 46 N CB 0.840 39.443 38.487 0.193 0.000 1.113 46 N HN 0.115 nan 8.380 nan 0.000 0.447 47 I N 1.699 122.345 120.570 0.127 0.000 2.647 47 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 47 I C -0.623 175.525 176.117 0.050 0.000 1.078 47 I CA -0.667 60.686 61.300 0.090 0.000 1.048 47 I CB 1.803 39.850 38.000 0.079 0.000 1.239 47 I HN 0.182 nan 8.210 nan 0.000 0.421 48 V N 6.344 126.279 119.914 0.035 0.000 2.540 48 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 48 V C -0.046 176.018 176.094 -0.050 0.000 1.035 48 V CA -0.576 61.678 62.300 -0.076 0.000 0.873 48 V CB 2.352 34.164 31.823 -0.018 0.000 0.992 48 V HN 0.442 nan 8.190 nan 0.000 0.428 49 L N 3.515 124.645 121.223 -0.155 0.000 2.330 49 L HA 0.930 5.270 4.340 -0.000 0.000 0.271 49 L C 0.117 176.887 176.870 -0.167 0.000 1.013 49 L CA -0.702 54.091 54.840 -0.079 0.000 0.816 49 L CB 2.020 44.054 42.059 -0.042 0.000 1.287 49 L HN 0.718 nan 8.230 nan 0.000 0.435 50 A N 1.161 123.923 122.820 -0.096 0.000 2.350 50 A HA 0.547 4.867 4.320 -0.000 0.000 0.324 50 A C -0.149 177.410 177.584 -0.040 0.000 1.118 50 A CA -0.527 51.421 52.037 -0.148 0.000 0.783 50 A CB 0.750 19.651 19.000 -0.165 0.000 1.236 50 A HN 0.837 nan 8.150 nan 0.000 0.457 51 N N -0.674 118.010 118.700 -0.027 0.000 2.688 51 N HA -0.175 4.565 4.740 -0.000 0.000 0.258 51 N C 0.035 175.578 175.510 0.056 0.000 1.016 51 N CA 1.133 54.194 53.050 0.018 0.000 0.747 51 N CB -1.014 37.477 38.487 0.008 0.000 0.895 51 N HN 1.169 nan 8.380 nan 0.000 0.543 52 A N 0.073 122.959 122.820 0.109 0.000 2.282 52 A HA 0.814 5.134 4.320 -0.000 0.000 0.319 52 A C 0.609 178.345 177.584 0.253 0.000 1.121 52 A CA 0.185 52.331 52.037 0.181 0.000 0.836 52 A CB 1.178 20.308 19.000 0.217 0.000 1.146 52 A HN 0.583 nan 8.150 nan 0.000 0.494 53 S N 0.148 115.979 115.700 0.218 0.000 2.618 53 S HA 0.708 5.178 4.470 -0.000 0.000 0.277 53 S C -0.762 173.823 174.600 -0.025 0.000 1.138 53 S CA -0.768 57.513 58.200 0.134 0.000 0.844 53 S CB 1.417 64.629 63.200 0.020 0.000 1.127 53 S HN 1.074 nan 8.310 nan 0.000 0.474 54 N N 0.377 118.968 118.700 -0.181 0.000 2.592 54 N HA 0.485 5.225 4.740 -0.000 0.000 0.292 54 N C 0.331 175.710 175.510 -0.218 0.000 1.260 54 N CA -1.072 51.695 53.050 -0.471 0.000 0.910 54 N CB 0.243 38.300 38.487 -0.716 0.000 1.257 54 N HN 0.437 nan 8.380 nan 0.000 0.569 55 K N -0.577 119.704 120.400 -0.200 0.000 2.280 55 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 55 K C 1.221 177.776 176.600 -0.075 0.000 1.047 55 K CA 1.061 57.284 56.287 -0.107 0.000 0.942 55 K CB -0.658 31.792 32.500 -0.084 0.000 0.739 55 K HN 0.707 nan 8.250 nan 0.000 0.457 56 A N 0.242 123.017 122.820 -0.075 0.000 2.235 56 A HA 0.203 4.523 4.320 -0.000 0.000 0.208 56 A C 1.470 179.025 177.584 -0.049 0.000 1.172 56 A CA 1.070 53.080 52.037 -0.045 0.000 0.786 56 A CB -0.334 18.652 19.000 -0.023 0.000 0.804 56 A HN 0.376 nan 8.150 nan 0.000 0.479 57 G N -0.727 108.036 108.800 -0.063 0.000 2.179 57 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 57 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 57 G C -0.030 174.816 174.900 -0.091 0.000 0.977 57 G CA 0.397 45.458 45.100 -0.065 0.000 0.641 57 G HN 0.630 nan 8.290 nan 0.000 0.533 58 E N 0.488 120.631 120.200 -0.096 0.000 2.392 58 E HA 0.467 4.817 4.350 -0.000 0.000 0.264 58 E C 0.303 176.710 176.600 -0.321 0.000 1.024 58 E CA 0.313 56.578 56.400 -0.224 0.000 0.903 58 E CB 0.500 30.101 29.700 -0.165 0.000 0.963 58 E HN 0.375 nan 8.360 nan 0.000 0.432 59 K N 2.241 122.323 120.400 -0.528 0.000 2.259 59 K HA 0.513 4.832 4.320 -0.000 0.000 0.252 59 K C -1.193 175.036 176.600 -0.619 0.000 0.936 59 K CA -0.529 55.533 56.287 -0.375 0.000 0.810 59 K CB 1.280 33.668 32.500 -0.187 0.000 1.143 59 K HN 0.287 nan 8.250 nan 0.000 0.427 60 F N 0.846 120.820 119.950 0.041 0.000 2.569 60 F HA 0.260 4.787 4.527 0.000 0.000 0.312 60 F C 1.263 177.048 175.800 -0.026 0.000 1.109 60 F CA -0.969 57.040 58.000 0.015 0.000 0.919 60 F CB 1.570 40.583 39.000 0.022 0.000 1.211 60 F HN 0.579 nan 8.300 nan 0.000 0.446 61 N N 1.817 120.597 118.700 0.133 0.000 2.223 61 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 61 N C -0.092 175.383 175.510 -0.060 0.000 1.016 61 N CA 1.173 54.240 53.050 0.027 0.000 0.863 61 N CB 0.277 38.774 38.487 0.017 0.000 0.983 61 N HN 0.609 nan 8.380 nan 0.000 0.429 62 R N -0.335 120.120 120.500 -0.076 0.000 2.626 62 R HA 0.448 4.788 4.340 -0.000 0.000 0.274 62 R C -1.641 174.442 176.300 -0.362 0.000 1.031 62 R CA -0.644 55.261 56.100 -0.326 0.000 0.898 62 R CB 2.676 32.695 30.300 -0.468 0.000 1.222 62 R HN -0.184 nan 8.270 nan 0.000 0.455 63 V N 3.692 123.280 119.914 -0.543 0.000 2.482 63 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 63 V C -1.162 174.603 176.094 -0.549 0.000 1.026 63 V CA -0.741 61.265 62.300 -0.490 0.000 0.856 63 V CB 1.473 33.004 31.823 -0.487 0.000 1.001 63 V HN 0.546 nan 8.190 nan 0.000 0.424 64 F N 5.405 125.253 119.950 -0.169 0.000 2.350 64 F HA 0.602 5.129 4.527 0.000 0.000 0.365 64 F C 0.473 176.202 175.800 -0.118 0.000 1.122 64 F CA -0.312 57.630 58.000 -0.097 0.000 1.139 64 F CB 0.617 39.577 39.000 -0.067 0.000 1.220 64 F HN 0.252 nan 8.300 nan 0.000 0.499 68 R N 0.167 120.239 120.500 -0.714 0.000 2.200 68 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 68 R C 0.360 176.358 176.300 -0.503 0.000 1.127 68 R CA 2.211 57.944 56.100 -0.611 0.000 0.989 68 R CB -0.284 29.568 30.300 -0.746 0.000 0.869 68 R HN 0.538 nan 8.270 nan 0.000 0.459 69 Y N -0.696 119.544 120.300 -0.099 0.000 2.507 69 Y HA 0.260 4.810 4.550 -0.000 0.000 0.254 69 Y C 0.316 176.220 175.900 0.006 0.000 1.171 69 Y CA -0.342 57.736 58.100 -0.036 0.000 1.238 69 Y CB 0.584 39.017 38.460 -0.045 0.000 1.148 69 Y HN -0.125 nan 8.280 nan 0.000 0.525 70 I N 0.323 120.964 120.570 0.119 0.000 2.352 70 I HA 0.049 4.219 4.170 -0.000 0.000 0.290 70 I C 0.691 176.870 176.117 0.104 0.000 1.036 70 I CA -0.124 61.245 61.300 0.116 0.000 1.336 70 I CB 1.323 39.413 38.000 0.150 0.000 1.407 70 I HN -0.033 nan 8.210 nan 0.000 0.497 71 V N 5.477 125.431 119.914 0.067 0.000 2.426 71 V HA 0.006 4.126 4.120 -0.000 0.000 0.242 71 V C 0.444 176.656 176.094 0.197 0.000 1.036 71 V CA 0.981 63.348 62.300 0.112 0.000 1.044 71 V CB -0.527 31.361 31.823 0.109 0.000 0.688 71 V HN 0.843 nan 8.190 nan 0.000 0.462 72 H N -1.757 117.370 119.070 0.094 0.000 3.014 72 H HA 0.519 5.075 4.556 -0.000 0.000 0.337 72 H C -1.871 173.481 175.328 0.041 0.000 1.320 72 H CA -1.150 54.937 56.048 0.065 0.000 1.128 72 H CB 1.730 31.507 29.762 0.026 0.000 1.862 72 H HN 0.022 nan 8.280 nan 0.000 0.536 73 I N 2.613 123.234 120.570 0.085 0.000 2.436 73 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 73 I C -0.701 175.432 176.117 0.027 0.000 1.010 73 I CA -0.484 60.828 61.300 0.020 0.000 1.098 73 I CB 1.565 39.559 38.000 -0.010 0.000 1.266 73 I HN 0.578 nan 8.210 nan 0.000 0.434 74 D N 3.825 124.262 120.400 0.061 0.000 2.457 74 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 74 D C 0.022 176.335 176.300 0.022 0.000 1.041 74 D CA -0.360 53.670 54.000 0.050 0.000 0.861 74 D CB 2.192 43.055 40.800 0.104 0.000 1.394 74 D HN 0.495 nan 8.370 nan 0.000 0.473 75 S N -0.467 115.236 115.700 0.005 0.000 2.579 75 S HA 0.210 4.680 4.470 -0.000 0.000 0.275 75 S C 1.045 175.657 174.600 0.021 0.000 1.345 75 S CA -0.081 58.126 58.200 0.011 0.000 1.031 75 S CB 0.940 64.143 63.200 0.005 0.000 0.892 75 S HN 0.609 nan 8.310 nan 0.000 0.529 76 T N -1.825 112.745 114.554 0.025 0.000 2.959 76 T HA 0.275 4.625 4.350 -0.000 0.000 0.254 76 T C 0.052 174.767 174.700 0.026 0.000 1.003 76 T CA -0.351 61.765 62.100 0.027 0.000 0.950 76 T CB -0.326 68.560 68.868 0.029 0.000 1.090 76 T HN 0.716 nan 8.240 nan 0.000 0.503 77 E N 1.552 121.769 120.200 0.029 0.000 2.313 77 E HA 0.468 4.818 4.350 -0.000 0.000 0.272 77 E C -0.360 176.257 176.600 0.028 0.000 1.038 77 E CA -0.763 55.656 56.400 0.032 0.000 0.863 77 E CB 1.526 31.251 29.700 0.041 0.000 1.060 77 E HN 0.220 nan 8.360 nan 0.000 0.402 78 R N 1.640 122.156 120.500 0.027 0.000 2.490 78 R HA 0.155 4.495 4.340 -0.000 0.000 0.278 78 R C -0.103 176.212 176.300 0.024 0.000 1.069 78 R CA -0.650 55.464 56.100 0.023 0.000 1.080 78 R CB 0.626 30.940 30.300 0.022 0.000 1.030 78 R HN 0.333 nan 8.270 nan 0.000 0.491 79 R N 2.596 123.107 120.500 0.018 0.000 2.694 79 R HA 0.123 4.463 4.340 -0.000 0.000 0.268 79 R C 0.232 176.525 176.300 -0.013 0.000 1.061 79 R CA -0.181 55.925 56.100 0.010 0.000 1.133 79 R CB 0.082 30.389 30.300 0.011 0.000 1.020 79 R HN 0.611 nan 8.270 nan 0.000 0.475 80 I N 1.888 122.414 120.570 -0.072 0.000 2.752 80 I HA -0.168 4.002 4.170 -0.000 0.000 0.287 80 I C 1.391 177.452 176.117 -0.095 0.000 1.188 80 I CA 0.477 61.701 61.300 -0.128 0.000 1.427 80 I CB 0.264 37.997 38.000 -0.445 0.000 1.365 80 I HN 0.452 nan 8.210 nan 0.000 0.585 84 E N 1.390 121.588 120.200 -0.003 0.000 2.072 84 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 84 E C 1.353 178.055 176.600 0.170 0.000 0.985 84 E CA 1.457 57.929 56.400 0.120 0.000 0.801 84 E CB -0.170 29.680 29.700 0.249 0.000 0.750 84 E HN 0.228 nan 8.360 nan 0.000 0.452 85 F N 0.756 120.588 119.950 -0.198 0.000 2.091 85 F HA -0.209 4.318 4.527 0.000 0.000 0.299 85 F C 2.067 177.825 175.800 -0.070 0.000 1.103 85 F CA 1.998 59.739 58.000 -0.430 0.000 1.228 85 F CB -0.652 37.969 39.000 -0.632 0.000 0.984 85 F HN 0.124 nan 8.300 nan 0.000 0.477 86 A N 0.224 123.135 122.820 0.151 0.000 1.902 86 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 86 A C 2.347 179.942 177.584 0.019 0.000 1.181 86 A CA 1.873 53.987 52.037 0.128 0.000 0.623 86 A CB -0.889 18.211 19.000 0.167 0.000 0.818 86 A HN 0.483 nan 8.150 nan 0.000 0.443 87 K N -0.482 119.921 120.400 0.004 0.000 2.026 87 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 87 K C 2.170 178.756 176.600 -0.022 0.000 1.048 87 K CA 1.816 58.102 56.287 -0.002 0.000 0.929 87 K CB -0.226 32.277 32.500 0.005 0.000 0.713 87 K HN 0.636 nan 8.250 nan 0.000 0.439 88 Q N -0.515 119.267 119.800 -0.030 0.000 2.172 88 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 88 Q C 1.987 177.899 176.000 -0.147 0.000 0.964 88 Q CA 1.068 56.834 55.803 -0.062 0.000 0.855 88 Q CB 0.027 28.785 28.738 0.033 0.000 0.918 88 Q HN 0.405 nan 8.270 nan 0.000 0.444 89 A N 0.928 123.616 122.820 -0.220 0.000 1.969 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 89 A C 1.892 179.491 177.584 0.025 0.000 1.169 89 A CA 1.540 53.510 52.037 -0.112 0.000 0.635 89 A CB -0.324 18.633 19.000 -0.071 0.000 0.810 89 A HN 0.281 nan 8.150 nan 0.000 0.445 90 E N 0.739 120.948 120.200 0.016 0.000 2.085 90 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 90 E C 1.817 178.407 176.600 -0.016 0.000 0.994 90 E CA 1.932 58.355 56.400 0.038 0.000 0.801 90 E CB -0.269 29.448 29.700 0.029 0.000 0.743 90 E HN 0.637 nan 8.360 nan 0.000 0.453 91 K N -0.312 120.049 120.400 -0.064 0.000 2.147 91 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 91 K C 2.137 178.640 176.600 -0.162 0.000 1.049 91 K CA 1.455 57.688 56.287 -0.090 0.000 0.936 91 K CB -0.093 32.352 32.500 -0.091 0.000 0.722 91 K HN 0.257 nan 8.250 nan 0.000 0.446 92 I N -0.600 119.798 120.570 -0.286 0.000 2.585 92 I HA -0.085 4.085 4.170 -0.000 0.000 0.254 92 I C 0.303 175.977 176.117 -0.738 0.000 1.129 92 I CA 0.675 61.633 61.300 -0.570 0.000 1.455 92 I CB 0.320 37.825 38.000 -0.824 0.000 1.111 92 I HN -0.052 nan 8.210 nan 0.000 0.433 93 F N 1.714 121.659 119.950 -0.008 0.000 2.449 93 F HA 0.376 4.903 4.527 -0.000 0.000 0.329 93 F C -2.423 173.381 175.800 0.006 0.000 1.245 93 F CA -2.403 55.599 58.000 0.005 0.000 1.193 93 F CB -0.057 38.952 39.000 0.014 0.000 1.425 93 F HN -0.261 nan 8.300 nan 0.000 0.544 94 P HA 0.147 nan 4.420 nan 0.000 0.260 94 P C 0.662 178.011 177.300 0.083 0.000 1.185 94 P CA 0.904 64.042 63.100 0.063 0.000 0.763 94 P CB 0.470 32.186 31.700 0.027 0.000 0.776 98 K N 3.299 123.764 120.400 0.108 0.000 2.507 98 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 98 K C -1.810 174.876 176.600 0.142 0.000 0.943 98 K CA -0.685 55.665 56.287 0.105 0.000 0.808 98 K CB 1.798 34.330 32.500 0.054 0.000 1.142 98 K HN 0.717 nan 8.250 nan 0.000 0.426 99 Y N 5.869 126.197 120.300 0.047 0.000 2.316 99 Y HA 0.346 4.896 4.550 -0.000 0.000 0.331 99 Y C -0.692 175.225 175.900 0.028 0.000 1.083 99 Y CA -0.783 57.344 58.100 0.045 0.000 1.206 99 Y CB 0.719 39.207 38.460 0.047 0.000 1.195 99 Y HN 0.395 nan 8.280 nan 0.000 0.497 100 I N 7.006 127.168 120.570 -0.679 0.000 2.359 100 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 100 I C 1.024 176.643 176.117 -0.830 0.000 1.018 100 I CA -0.301 60.681 61.300 -0.531 0.000 1.173 100 I CB 1.065 38.896 38.000 -0.281 0.000 1.326 100 I HN 0.848 nan 8.210 nan 0.000 0.462 101 E N 4.377 124.223 120.200 -0.590 0.000 2.110 101 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 101 E C 1.628 178.131 176.600 -0.162 0.000 0.988 101 E CA 1.269 57.496 56.400 -0.288 0.000 0.804 101 E CB 0.365 30.075 29.700 0.017 0.000 0.745 101 E HN 0.666 nan 8.360 nan 0.000 0.458 102 E N -0.650 119.465 120.200 -0.142 0.000 2.147 102 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 102 E C 1.104 177.652 176.600 -0.086 0.000 1.005 102 E CA 1.831 58.179 56.400 -0.088 0.000 0.810 102 E CB 0.114 29.767 29.700 -0.077 0.000 0.736 102 E HN 0.359 nan 8.360 nan 0.000 0.460 103 T N -2.998 111.479 114.554 -0.128 0.000 3.144 103 T HA 0.124 4.474 4.350 -0.000 0.000 0.290 103 T C 0.300 174.941 174.700 -0.097 0.000 0.966 103 T CA 0.190 62.235 62.100 -0.093 0.000 0.907 103 T CB 0.156 68.974 68.868 -0.082 0.000 1.152 103 T HN 0.167 nan 8.240 nan 0.000 0.532 104 N N 0.412 119.014 118.700 -0.163 0.000 2.754 104 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 104 N C -0.801 174.672 175.510 -0.061 0.000 1.093 104 N CA 0.496 53.503 53.050 -0.072 0.000 0.699 104 N CB -1.800 36.721 38.487 0.057 0.000 1.016 104 N HN 0.485 nan 8.380 nan 0.000 0.552 105 V N 0.028 119.824 119.914 -0.196 0.000 2.769 105 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 105 V C 0.296 176.343 176.094 -0.077 0.000 1.058 105 V CA -0.817 61.419 62.300 -0.106 0.000 0.952 105 V CB 2.188 33.949 31.823 -0.103 0.000 1.019 105 V HN -0.014 nan 8.190 nan 0.000 0.445 106 V N 5.010 124.941 119.914 0.029 0.000 2.448 106 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 106 V C -0.392 175.751 176.094 0.082 0.000 1.025 106 V CA -0.480 61.899 62.300 0.132 0.000 0.859 106 V CB 1.645 33.648 31.823 0.301 0.000 0.988 106 V HN 0.595 nan 8.190 nan 0.000 0.431 107 L N 6.040 127.302 121.223 0.065 0.000 2.309 107 L HA 0.635 4.975 4.340 -0.000 0.000 0.282 107 L C -0.623 176.270 176.870 0.038 0.000 1.036 107 L CA -0.383 54.475 54.840 0.030 0.000 0.806 107 L CB 1.621 43.681 42.059 0.003 0.000 1.220 107 L HN 0.459 nan 8.230 nan 0.000 0.429 108 I N 2.580 123.143 120.570 -0.011 0.000 2.410 108 I HA 0.530 4.700 4.170 -0.000 0.000 0.286 108 I C 0.804 176.849 176.117 -0.121 0.000 1.009 108 I CA -0.336 60.915 61.300 -0.081 0.000 1.111 108 I CB 1.439 39.317 38.000 -0.204 0.000 1.262 108 I HN 0.848 nan 8.210 nan 0.000 0.443 109 G N 5.706 114.458 108.800 -0.080 0.000 2.601 109 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 109 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 109 G C 0.230 175.103 174.900 -0.046 0.000 1.289 109 G CA 0.592 45.653 45.100 -0.064 0.000 0.920 109 G HN 0.875 nan 8.290 nan 0.000 0.571 110 D N -0.820 119.555 120.400 -0.041 0.000 2.360 110 D HA 0.168 4.808 4.640 -0.000 0.000 0.210 110 D C 1.494 177.773 176.300 -0.036 0.000 1.047 110 D CA 0.970 54.951 54.000 -0.031 0.000 0.854 110 D CB 0.209 40.996 40.800 -0.021 0.000 0.936 110 D HN 0.584 nan 8.370 nan 0.000 0.514 111 K N -0.000 120.371 120.400 -0.048 0.000 2.402 111 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 111 K C -0.569 175.999 176.600 -0.054 0.000 1.056 111 K CA -0.098 56.162 56.287 -0.046 0.000 1.069 111 K CB 2.342 34.816 32.500 -0.043 0.000 0.888 111 K HN -0.019 nan 8.250 nan 0.000 0.546 112 V N 1.567 121.443 119.914 -0.064 0.000 2.656 112 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 112 V C -0.751 175.319 176.094 -0.040 0.000 1.051 112 V CA -0.995 61.269 62.300 -0.061 0.000 0.893 112 V CB 2.170 33.935 31.823 -0.096 0.000 0.999 112 V HN 0.130 nan 8.190 nan 0.000 0.426 113 R N 2.908 123.387 120.500 -0.035 0.000 2.574 113 R HA 0.803 5.143 4.340 -0.000 0.000 0.288 113 R C -2.200 174.075 176.300 -0.042 0.000 1.004 113 R CA -0.405 55.677 56.100 -0.031 0.000 0.895 113 R CB 2.264 32.539 30.300 -0.041 0.000 1.191 113 R HN 0.529 nan 8.270 nan 0.000 0.444 114 V N 3.766 123.656 119.914 -0.041 0.000 2.444 114 V HA 0.420 4.540 4.120 -0.000 0.000 0.294 114 V C -0.036 175.996 176.094 -0.104 0.000 1.022 114 V CA -0.619 61.620 62.300 -0.102 0.000 0.850 114 V CB 1.393 33.097 31.823 -0.199 0.000 0.992 114 V HN 0.967 nan 8.190 nan 0.000 0.426 115 S N 2.488 118.141 115.700 -0.079 0.000 2.766 115 S HA 0.429 4.899 4.470 -0.000 0.000 0.307 115 S C 0.817 175.428 174.600 0.019 0.000 1.121 115 S CA -0.194 57.980 58.200 -0.044 0.000 0.980 115 S CB 1.489 64.664 63.200 -0.041 0.000 1.159 115 S HN 0.869 nan 8.310 nan 0.000 0.546 116 E N -0.733 119.480 120.200 0.022 0.000 2.515 116 E HA 0.001 4.351 4.350 -0.000 0.000 0.201 116 E C 0.705 177.413 176.600 0.180 0.000 1.071 116 E CA 0.582 57.020 56.400 0.064 0.000 0.880 116 E CB -0.362 29.348 29.700 0.016 0.000 0.828 116 E HN 0.536 nan 8.360 nan 0.000 0.540 117 I N 0.185 120.814 120.570 0.098 0.000 4.082 117 I HA 0.332 4.502 4.170 -0.000 0.000 0.337 117 I C 0.652 176.680 176.117 -0.148 0.000 1.352 117 I CA 0.590 61.909 61.300 0.031 0.000 1.097 117 I CB 1.417 39.410 38.000 -0.011 0.000 1.048 117 I HN 0.310 nan 8.210 nan 0.000 0.393 118 G N -0.774 107.838 108.800 -0.314 0.000 2.369 118 G HA2 0.241 4.201 3.960 -0.000 0.000 0.293 118 G HA3 0.241 4.201 3.960 -0.000 0.000 0.293 118 G C -1.683 172.939 174.900 -0.463 0.000 1.301 118 G CA -0.780 43.910 45.100 -0.682 0.000 0.913 118 G HN -0.227 nan 8.290 nan 0.000 0.540 119 V N 1.094 120.757 119.914 -0.419 0.000 2.394 119 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 119 V C 0.129 176.142 176.094 -0.135 0.000 1.031 119 V CA -0.455 61.720 62.300 -0.208 0.000 0.881 119 V CB 1.314 33.055 31.823 -0.137 0.000 0.982 119 V HN 0.653 nan 8.190 nan 0.000 0.451 120 E N 2.937 123.082 120.200 -0.093 0.000 2.191 120 E HA 0.740 5.090 4.350 -0.000 0.000 0.274 120 E C 0.233 176.801 176.600 -0.053 0.000 0.948 120 E CA -0.240 56.117 56.400 -0.070 0.000 0.802 120 E CB 2.182 31.845 29.700 -0.061 0.000 1.137 120 E HN 1.005 nan 8.360 nan 0.000 0.397 121 G N 0.217 108.989 108.800 -0.046 0.000 2.357 121 G HA2 0.084 4.044 3.960 -0.000 0.000 0.643 121 G HA3 0.084 4.044 3.960 -0.000 0.000 0.643 121 G C -1.483 173.398 174.900 -0.031 0.000 1.358 121 G CA -0.927 44.150 45.100 -0.038 0.000 0.986 121 G HN 0.400 nan 8.290 nan 0.000 0.620 122 V N 0.381 120.280 119.914 -0.026 0.000 3.078 122 V HA 1.009 5.129 4.120 -0.000 0.000 0.311 122 V C 0.937 177.024 176.094 -0.012 0.000 1.138 122 V CA 1.002 63.292 62.300 -0.016 0.000 1.007 122 V CB 1.576 33.391 31.823 -0.015 0.000 1.045 122 V HN 2.952 nan 8.190 nan 0.000 0.432 123 G N 4.239 113.038 108.800 -0.002 0.000 2.434 123 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.671 123 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.671 123 G C -2.738 172.173 174.900 0.018 0.000 1.280 123 G CA -0.135 44.968 45.100 0.004 0.000 0.975 123 G HN 0.522 nan 8.290 nan 0.000 0.510 124 P HA 0.087 nan 4.420 nan 0.000 0.221 124 P C 1.999 179.350 177.300 0.085 0.000 1.150 124 P CA 1.262 64.397 63.100 0.059 0.000 0.800 124 P CB 0.143 31.881 31.700 0.063 0.000 0.787 125 V N 0.340 120.271 119.914 0.028 0.000 2.323 125 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 125 V C 2.503 178.580 176.094 -0.028 0.000 1.041 125 V CA 2.106 64.373 62.300 -0.056 0.000 1.025 125 V CB -1.643 30.017 31.823 -0.272 0.000 0.656 125 V HN 0.088 nan 8.190 nan 0.000 0.451 126 A N -0.289 122.518 122.820 -0.022 0.000 1.883 126 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 126 A C 2.186 179.807 177.584 0.061 0.000 1.186 126 A CA 1.808 53.849 52.037 0.007 0.000 0.624 126 A CB -0.468 18.526 19.000 -0.011 0.000 0.822 126 A HN 0.509 nan 8.150 nan 0.000 0.444 127 E N -0.480 119.760 120.200 0.067 0.000 2.051 127 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 127 E C 2.152 178.834 176.600 0.136 0.000 0.991 127 E CA 1.513 57.963 56.400 0.084 0.000 0.799 127 E CB -0.389 29.352 29.700 0.069 0.000 0.748 127 E HN 0.541 nan 8.360 nan 0.000 0.449 128 R N 1.079 121.690 120.500 0.186 0.000 2.081 128 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 128 R C 2.099 178.587 176.300 0.314 0.000 1.131 128 R CA 1.652 57.906 56.100 0.257 0.000 0.960 128 R CB -0.723 29.810 30.300 0.387 0.000 0.856 128 R HN 0.149 nan 8.270 nan 0.000 0.436 129 A N 0.605 123.628 122.820 0.339 0.000 1.902 129 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 129 A C 2.008 179.835 177.584 0.406 0.000 1.181 129 A CA 1.784 54.066 52.037 0.407 0.000 0.623 129 A CB -0.442 18.750 19.000 0.320 0.000 0.818 129 A HN 0.391 nan 8.150 nan 0.000 0.443 130 K N -0.902 119.647 120.400 0.247 0.000 2.063 130 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 130 K C 2.370 179.133 176.600 0.271 0.000 1.048 130 K CA 1.591 57.997 56.287 0.197 0.000 0.928 130 K CB -0.177 32.373 32.500 0.084 0.000 0.713 130 K HN 0.418 nan 8.250 nan 0.000 0.442 131 R N 0.937 121.574 120.500 0.229 0.000 2.081 131 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 131 R C 2.311 178.767 176.300 0.260 0.000 1.131 131 R CA 1.005 57.226 56.100 0.202 0.000 0.960 131 R CB -0.165 30.224 30.300 0.148 0.000 0.856 131 R HN 0.204 nan 8.270 nan 0.000 0.436 132 L N -0.224 121.188 121.223 0.316 0.000 2.027 132 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 132 L C 2.074 179.291 176.870 0.579 0.000 1.074 132 L CA 1.445 56.490 54.840 0.343 0.000 0.745 132 L CB -0.373 41.809 42.059 0.204 0.000 0.898 132 L HN 0.230 nan 8.230 nan 0.000 0.433 133 F N 1.246 121.511 119.950 0.525 0.000 2.065 133 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 133 F C 2.396 178.389 175.800 0.323 0.000 1.112 133 F CA 2.130 60.382 58.000 0.421 0.000 1.212 133 F CB 0.014 39.126 39.000 0.188 0.000 0.975 133 F HN 0.130 nan 8.300 nan 0.000 0.476 134 E N -0.440 120.073 120.200 0.521 0.000 2.153 134 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 134 E C 1.968 178.719 176.600 0.253 0.000 0.988 134 E CA 1.296 57.905 56.400 0.348 0.000 0.811 134 E CB -0.184 29.658 29.700 0.237 0.000 0.746 134 E HN 0.306 nan 8.360 nan 0.000 0.466 135 E N 0.029 120.377 120.200 0.246 0.000 2.153 135 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 135 E C 1.334 177.982 176.600 0.079 0.000 0.988 135 E CA 0.950 57.423 56.400 0.122 0.000 0.811 135 E CB -0.134 29.608 29.700 0.071 0.000 0.746 135 E HN 0.220 nan 8.360 nan 0.000 0.466 136 F N -0.248 119.721 119.950 0.031 0.000 2.259 136 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 136 F C 1.902 177.687 175.800 -0.026 0.000 1.088 136 F CA 0.740 58.724 58.000 -0.025 0.000 1.358 136 F CB -0.109 38.834 39.000 -0.096 0.000 1.040 136 F HN 0.029 nan 8.300 nan 0.000 0.505 137 L N -0.597 120.737 121.223 0.185 0.000 2.240 137 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 137 L C 2.113 179.037 176.870 0.090 0.000 1.106 137 L CA 0.989 55.909 54.840 0.133 0.000 0.793 137 L CB -0.544 41.623 42.059 0.179 0.000 0.927 137 L HN 0.028 nan 8.230 nan 0.000 0.446 138 K N 0.125 120.571 120.400 0.077 0.000 2.211 138 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 138 K C 0.936 177.545 176.600 0.014 0.000 1.050 138 K CA 0.471 56.784 56.287 0.044 0.000 0.945 138 K CB 0.036 32.558 32.500 0.037 0.000 0.732 138 K HN 0.312 nan 8.250 nan 0.000 0.451 139 R N 0.000 120.496 120.500 -0.007 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 139 R CB 0.000 30.246 30.300 -0.089 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535