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 2b66_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEATIYDXXX NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHX XXXXXXXXRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD XXXXXXXXXX XXXXXXXVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRXX XXXXXXXXXX XXXXXXXXXX XXLFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPXXXXG RLTVFTESAL AEVAER 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 1.975 122.175 120.200 -0.000 0.000 3.950 2 E HA 0.060 4.410 4.350 0.000 0.000 0.203 2 E C 0.210 176.808 176.600 -0.003 0.000 1.105 2 E CA 0.502 56.903 56.400 0.001 0.000 0.945 2 E CB -1.013 28.689 29.700 0.004 0.000 1.015 2 E HN 0.505 nan 8.360 nan 0.000 0.398 3 A N 2.549 125.364 122.820 -0.008 0.000 3.030 3 A HA 0.042 4.362 4.320 0.000 0.000 0.273 3 A C 0.815 178.409 177.584 0.016 0.000 1.841 3 A CA -0.298 51.730 52.037 -0.015 0.000 1.479 3 A CB -0.681 18.302 19.000 -0.028 0.000 1.048 3 A HN 0.317 nan 8.150 nan 0.000 0.612 4 T N -0.148 114.430 114.554 0.040 0.000 2.908 4 T HA 0.325 4.675 4.350 0.000 0.000 0.301 4 T C 0.148 174.932 174.700 0.139 0.000 1.019 4 T CA 0.019 62.166 62.100 0.078 0.000 1.152 4 T CB 0.180 69.096 68.868 0.079 0.000 0.966 4 T HN 0.336 nan 8.240 nan 0.000 0.540 5 I N 3.779 124.430 120.570 0.134 0.000 2.365 5 I HA 0.250 4.420 4.170 0.000 0.000 0.291 5 I C 0.537 176.844 176.117 0.316 0.000 1.004 5 I CA -1.022 60.383 61.300 0.176 0.000 1.311 5 I CB 0.795 38.852 38.000 0.096 0.000 1.401 5 I HN 0.658 nan 8.210 nan 0.000 0.491 6 Y N 3.558 123.914 120.300 0.094 0.000 2.695 6 Y HA -0.030 4.520 4.550 0.000 0.000 0.485 6 Y C 1.159 177.153 175.900 0.156 0.000 1.363 6 Y CA 0.125 58.317 58.100 0.155 0.000 2.129 6 Y CB -0.234 38.403 38.460 0.294 0.000 1.790 6 Y HN 0.642 nan 8.280 nan 0.000 0.690 12 T N -0.092 114.482 114.554 0.034 0.000 2.946 12 T HA -0.042 4.308 4.350 0.000 0.000 0.271 12 T C 0.595 175.312 174.700 0.028 0.000 1.104 12 T CA 1.207 63.322 62.100 0.024 0.000 1.114 12 T CB -0.187 68.691 68.868 0.017 0.000 0.867 12 T HN 0.059 nan 8.240 nan 0.000 0.513 13 D N 1.141 121.566 120.400 0.041 0.000 2.348 13 D HA 0.520 5.160 4.640 0.000 0.000 0.272 13 D C 1.254 177.579 176.300 0.042 0.000 1.237 13 D CA 0.287 54.310 54.000 0.038 0.000 1.042 13 D CB -0.325 40.501 40.800 0.044 0.000 1.117 13 D HN 0.378 nan 8.370 nan 0.000 0.548 14 G N -1.052 107.771 108.800 0.038 0.000 2.583 14 G HA2 0.332 4.292 3.960 0.000 0.000 0.275 14 G HA3 0.332 4.292 3.960 0.000 0.000 0.275 14 G C -0.620 174.305 174.900 0.042 0.000 1.342 14 G CA -0.200 44.920 45.100 0.032 0.000 1.030 14 G HN 0.397 nan 8.290 nan 0.000 0.520 15 E N -1.733 118.485 120.200 0.030 0.000 2.292 15 E HA 0.462 4.812 4.350 0.000 0.000 0.272 15 E C -0.981 175.629 176.600 0.016 0.000 0.881 15 E CA -0.705 55.713 56.400 0.029 0.000 0.754 15 E CB 2.711 32.425 29.700 0.024 0.000 1.201 15 E HN 0.213 nan 8.360 nan 0.000 0.425 16 V N 1.821 121.741 119.914 0.011 0.000 2.966 16 V HA 0.207 4.327 4.120 0.000 0.000 0.317 16 V C -0.243 175.846 176.094 -0.008 0.000 1.070 16 V CA -0.687 61.611 62.300 -0.003 0.000 1.008 16 V CB 1.751 33.564 31.823 -0.017 0.000 1.070 16 V HN 0.763 nan 8.190 nan 0.000 0.457 17 D N 1.548 121.941 120.400 -0.011 0.000 2.312 17 D HA 0.322 4.962 4.640 0.000 0.000 0.248 17 D C -0.468 175.821 176.300 -0.018 0.000 1.086 17 D CA -0.494 53.500 54.000 -0.009 0.000 0.948 17 D CB 0.909 41.707 40.800 -0.003 0.000 1.162 17 D HN 0.300 nan 8.370 nan 0.000 0.446 18 L N 0.847 122.064 121.223 -0.011 0.000 2.290 18 L HA 0.312 4.652 4.340 0.000 0.000 0.284 18 L C -2.052 174.827 176.870 0.015 0.000 1.078 18 L CA -1.853 52.981 54.840 -0.010 0.000 0.815 18 L CB 1.037 43.096 42.059 0.001 0.000 1.162 18 L HN 0.225 nan 8.230 nan 0.000 0.435 19 P HA 0.134 nan 4.420 nan 0.000 0.286 19 P C -0.271 177.073 177.300 0.073 0.000 1.321 19 P CA -0.427 62.703 63.100 0.050 0.000 0.790 19 P CB 1.157 32.895 31.700 0.063 0.000 0.897 20 D N 2.338 122.766 120.400 0.047 0.000 3.691 20 D HA -0.270 4.370 4.640 0.000 0.000 0.228 20 D C 1.761 178.093 176.300 0.053 0.000 1.236 20 D CA 1.702 55.726 54.000 0.041 0.000 0.888 20 D CB -1.575 39.239 40.800 0.024 0.000 0.969 20 D HN 0.161 nan 8.370 nan 0.000 0.560 21 V N 0.943 120.886 119.914 0.048 0.000 2.329 21 V HA -0.383 3.737 4.120 0.000 0.000 0.229 21 V C 2.102 178.226 176.094 0.051 0.000 0.951 21 V CA 2.366 64.686 62.300 0.032 0.000 1.045 21 V CB -1.296 30.556 31.823 0.048 0.000 0.706 21 V HN 0.070 nan 8.190 nan 0.000 0.524 22 F N 0.718 120.648 119.950 -0.033 0.000 2.077 22 F HA -0.316 4.211 4.527 -0.000 0.000 0.292 22 F C 2.324 178.112 175.800 -0.020 0.000 1.120 22 F CA 2.467 60.447 58.000 -0.033 0.000 1.246 22 F CB -0.752 38.224 39.000 -0.040 0.000 0.941 22 F HN 0.389 nan 8.300 nan 0.000 0.514 23 E N -0.439 119.883 120.200 0.204 0.000 2.359 23 E HA -0.379 3.971 4.350 0.000 0.000 0.220 23 E C 1.057 177.697 176.600 0.066 0.000 0.833 23 E CA 2.096 58.561 56.400 0.108 0.000 0.939 23 E CB -1.257 28.483 29.700 0.067 0.000 0.992 23 E HN 0.561 nan 8.360 nan 0.000 0.538 24 T N -1.450 113.124 114.554 0.034 0.000 0.544 24 T HA -0.228 4.122 4.350 0.000 0.000 0.774 24 T C -1.674 173.034 174.700 0.012 0.000 0.992 24 T CA 1.008 63.115 62.100 0.011 0.000 4.075 24 T CB -1.939 66.921 68.868 -0.013 0.000 2.302 24 T HN 0.335 nan 8.240 nan 0.000 0.398 25 P HA 0.711 nan 4.420 nan 0.000 0.186 25 P C 0.037 177.335 177.300 -0.003 0.000 1.117 25 P CA 0.481 63.583 63.100 0.002 0.000 0.832 25 P CB 0.313 32.011 31.700 -0.003 0.000 0.713 26 V N -1.778 118.129 119.914 -0.012 0.000 3.097 26 V HA 0.276 4.396 4.120 0.000 0.000 0.263 26 V C -1.217 174.866 176.094 -0.018 0.000 1.857 26 V CA -0.801 61.489 62.300 -0.016 0.000 0.960 26 V CB 2.058 33.879 31.823 -0.004 0.000 1.360 26 V HN 0.180 nan 8.190 nan 0.000 0.456 27 R N 0.408 120.895 120.500 -0.021 0.000 2.568 27 R HA 0.290 4.630 4.340 0.000 0.000 0.232 27 R C 0.907 177.198 176.300 -0.016 0.000 1.412 27 R CA 0.207 56.296 56.100 -0.019 0.000 1.492 27 R CB 1.112 31.397 30.300 -0.025 0.000 1.441 27 R HN 0.746 nan 8.270 nan 0.000 0.768 28 S N 1.086 116.780 115.700 -0.010 0.000 2.427 28 S HA -0.328 4.142 4.470 0.000 0.000 0.261 28 S C 1.404 175.999 174.600 -0.008 0.000 1.091 28 S CA 2.006 60.202 58.200 -0.007 0.000 1.251 28 S CB -0.183 63.016 63.200 -0.003 0.000 1.160 28 S HN 0.492 nan 8.310 nan 0.000 0.436 29 D N 1.309 121.705 120.400 -0.007 0.000 2.633 29 D HA -0.187 4.453 4.640 0.000 0.000 0.206 29 D C 2.004 178.299 176.300 -0.009 0.000 1.055 29 D CA 1.753 55.749 54.000 -0.007 0.000 0.903 29 D CB -0.809 39.987 40.800 -0.007 0.000 1.115 29 D HN 0.327 nan 8.370 nan 0.000 0.479 30 L N 0.548 121.764 121.223 -0.012 0.000 2.011 30 L HA -0.262 4.078 4.340 0.000 0.000 0.225 30 L C 2.330 179.192 176.870 -0.014 0.000 1.084 30 L CA 1.107 55.938 54.840 -0.015 0.000 0.791 30 L CB -1.022 41.024 42.059 -0.021 0.000 0.898 30 L HN 0.218 nan 8.230 nan 0.000 0.440 31 I N -0.221 120.340 120.570 -0.016 0.000 4.882 31 I HA -0.449 3.721 4.170 0.000 0.000 0.044 31 I C 2.459 178.572 176.117 -0.006 0.000 0.637 31 I CA 1.711 63.004 61.300 -0.012 0.000 0.373 31 I CB -1.649 36.346 38.000 -0.007 0.000 0.405 31 I HN 0.415 nan 8.210 nan 0.000 0.182 32 G N 0.184 108.983 108.800 -0.002 0.000 2.833 32 G HA2 -0.386 3.574 3.960 0.000 0.000 0.226 32 G HA3 -0.386 3.574 3.960 0.000 0.000 0.226 32 G C 1.356 176.255 174.900 -0.001 0.000 1.228 32 G CA 1.995 47.095 45.100 0.001 0.000 0.779 32 G HN 0.614 nan 8.290 nan 0.000 0.651 33 K N 0.431 120.830 120.400 -0.003 0.000 2.017 33 K HA -0.384 3.936 4.320 0.000 0.000 0.229 33 K C 2.805 179.403 176.600 -0.003 0.000 1.004 33 K CA 2.072 58.357 56.287 -0.004 0.000 0.991 33 K CB -1.027 31.469 32.500 -0.007 0.000 0.773 33 K HN 0.433 nan 8.250 nan 0.000 0.453 34 A N 1.048 123.864 122.820 -0.007 0.000 1.901 34 A HA -0.311 4.009 4.320 0.000 0.000 0.227 34 A C 2.137 179.721 177.584 0.001 0.000 1.551 34 A CA 3.239 55.273 52.037 -0.006 0.000 0.769 34 A CB -1.567 17.427 19.000 -0.010 0.000 0.845 34 A HN 0.238 nan 8.150 nan 0.000 0.481 35 V N 0.419 120.335 119.914 0.004 0.000 2.347 35 V HA -0.458 3.662 4.120 0.000 0.000 0.207 35 V C 2.157 178.256 176.094 0.007 0.000 0.887 35 V CA 2.712 65.017 62.300 0.008 0.000 1.023 35 V CB -1.653 30.174 31.823 0.008 0.000 0.706 35 V HN 0.921 nan 8.190 nan 0.000 0.541 36 R N 1.258 121.762 120.500 0.007 0.000 2.949 36 R HA -0.393 3.947 4.340 0.000 0.000 0.528 36 R C 1.877 178.180 176.300 0.006 0.000 0.725 36 R CA 2.374 58.477 56.100 0.006 0.000 0.551 36 R CB -2.386 27.916 30.300 0.003 0.000 0.606 36 R HN 1.369 nan 8.270 nan 0.000 0.279 37 A N 1.918 124.740 122.820 0.004 0.000 2.309 37 A HA -0.012 4.308 4.320 0.000 0.000 0.201 37 A C 1.590 179.178 177.584 0.006 0.000 1.388 37 A CA 2.126 54.165 52.037 0.003 0.000 0.882 37 A CB -0.801 18.200 19.000 0.001 0.000 0.737 37 A HN 0.731 nan 8.150 nan 0.000 0.559 38 A N -1.513 121.312 122.820 0.008 0.000 2.538 38 A HA 0.389 4.709 4.320 0.000 0.000 0.214 38 A C 1.663 179.254 177.584 0.012 0.000 2.355 38 A CA 0.719 52.763 52.037 0.012 0.000 1.493 38 A CB -0.573 18.435 19.000 0.014 0.000 1.143 38 A HN 0.394 nan 8.150 nan 0.000 0.452 39 Q N 1.105 120.913 119.800 0.014 0.000 2.062 39 Q HA -0.275 4.065 4.340 0.000 0.000 0.216 39 Q C 1.731 177.740 176.000 0.014 0.000 1.052 39 Q CA 2.496 58.308 55.803 0.015 0.000 0.910 39 Q CB -2.092 26.655 28.738 0.015 0.000 1.043 39 Q HN 1.130 nan 8.270 nan 0.000 0.425 40 A N 1.711 124.538 122.820 0.012 0.000 2.865 40 A HA -0.384 3.936 4.320 0.000 0.000 0.734 40 A C 1.287 178.876 177.584 0.008 0.000 0.617 40 A CA 1.983 54.026 52.037 0.009 0.000 2.539 40 A CB -1.504 17.500 19.000 0.007 0.000 1.264 40 A HN 0.676 nan 8.150 nan 0.000 0.782 41 N N -0.126 118.578 118.700 0.006 0.000 2.848 41 N HA -0.190 4.550 4.740 0.000 0.000 0.218 41 N C 1.052 176.565 175.510 0.006 0.000 1.230 41 N CA 1.689 54.742 53.050 0.004 0.000 0.998 41 N CB -0.555 37.934 38.487 0.004 0.000 1.056 41 N HN 0.598 nan 8.380 nan 0.000 0.461 42 R N -1.009 119.496 120.500 0.009 0.000 2.539 42 R HA 0.181 4.521 4.340 0.000 0.000 0.342 42 R C 0.265 176.574 176.300 0.015 0.000 0.941 42 R CA -0.196 55.911 56.100 0.011 0.000 1.146 42 R CB 0.656 30.965 30.300 0.014 0.000 1.541 42 R HN 0.096 nan 8.270 nan 0.000 0.525 43 K N -0.091 120.318 120.400 0.016 0.000 2.918 43 K HA 0.254 4.574 4.320 0.000 0.000 0.318 43 K C 0.240 176.852 176.600 0.020 0.000 0.995 43 K CA -0.341 55.960 56.287 0.024 0.000 1.187 43 K CB 0.471 32.988 32.500 0.028 0.000 1.413 43 K HN -0.066 nan 8.250 nan 0.000 0.556 44 Q N -0.305 119.514 119.800 0.032 0.000 3.249 44 Q HA 0.188 4.528 4.340 0.000 0.000 0.356 44 Q C -1.467 174.530 176.000 -0.005 0.000 0.851 44 Q CA -0.643 55.163 55.803 0.005 0.000 0.846 44 Q CB 1.852 30.605 28.738 0.025 0.000 1.530 44 Q HN 0.673 nan 8.270 nan 0.000 0.443 45 D N -1.843 118.499 120.400 -0.097 0.000 2.677 45 D HA 0.652 5.292 4.640 0.000 0.000 0.298 45 D C -1.427 174.696 176.300 -0.295 0.000 1.250 45 D CA -0.438 53.499 54.000 -0.104 0.000 0.888 45 D CB 1.173 41.901 40.800 -0.120 0.000 1.397 45 D HN 0.456 nan 8.370 nan 0.000 0.461 46 Y N -2.033 118.267 120.300 0.001 0.000 2.891 46 Y HA 0.585 5.135 4.550 0.000 0.000 0.361 46 Y C 0.010 175.910 175.900 -0.001 0.000 1.255 46 Y CA -0.423 57.678 58.100 0.001 0.000 1.103 46 Y CB 1.903 40.365 38.460 0.003 0.000 1.454 46 Y HN 0.895 nan 8.280 nan 0.000 0.449 47 G N 0.289 109.229 108.800 0.233 0.000 2.428 47 G HA2 0.504 4.464 3.960 0.000 0.000 0.304 47 G HA3 0.504 4.464 3.960 0.000 0.000 0.304 47 G C -1.803 173.148 174.900 0.086 0.000 1.303 47 G CA -0.352 44.815 45.100 0.110 0.000 0.825 47 G HN 0.983 nan 8.290 nan 0.000 0.484 48 S N -0.179 115.546 115.700 0.041 0.000 2.521 48 S HA 0.566 5.036 4.470 0.000 0.000 0.295 48 S C -0.679 173.927 174.600 0.010 0.000 1.098 48 S CA -0.441 57.773 58.200 0.024 0.000 0.999 48 S CB 2.005 65.207 63.200 0.003 0.000 1.034 48 S HN 0.697 nan 8.310 nan 0.000 0.483 49 D N 1.889 122.302 120.400 0.022 0.000 3.041 49 D HA -0.093 4.547 4.640 0.000 0.000 0.207 49 D C 1.320 177.614 176.300 -0.011 0.000 1.077 49 D CA 1.169 55.185 54.000 0.026 0.000 0.782 49 D CB 0.582 41.419 40.800 0.061 0.000 1.169 49 D HN 0.823 nan 8.370 nan 0.000 0.517 50 E N 2.088 122.248 120.200 -0.066 0.000 2.102 50 E HA -0.116 4.234 4.350 0.000 0.000 0.190 50 E C 1.498 178.032 176.600 -0.111 0.000 0.971 50 E CA 0.464 56.781 56.400 -0.138 0.000 0.821 50 E CB -0.319 29.217 29.700 -0.273 0.000 0.777 50 E HN 0.648 nan 8.360 nan 0.000 0.460 51 Y N 1.968 122.266 120.300 -0.002 0.000 2.062 51 Y HA -0.180 4.370 4.550 0.000 0.000 0.272 51 Y C 2.845 178.741 175.900 -0.007 0.000 1.117 51 Y CA 0.890 58.987 58.100 -0.004 0.000 1.095 51 Y CB -0.617 37.842 38.460 -0.002 0.000 0.985 51 Y HN 0.135 nan 8.280 nan 0.000 0.479 52 A N 0.799 123.732 122.820 0.188 0.000 1.862 52 A HA -0.243 4.077 4.320 0.000 0.000 0.217 52 A C 2.092 179.705 177.584 0.048 0.000 1.251 52 A CA 1.752 53.841 52.037 0.086 0.000 0.673 52 A CB -1.814 17.223 19.000 0.062 0.000 0.843 52 A HN 0.543 nan 8.150 nan 0.000 0.458 53 G N -1.047 107.769 108.800 0.027 0.000 2.872 53 G HA2 0.316 4.276 3.960 0.000 0.000 0.246 53 G HA3 0.316 4.276 3.960 0.000 0.000 0.246 53 G C -0.055 174.843 174.900 -0.003 0.000 0.789 53 G CA 0.700 45.799 45.100 -0.002 0.000 1.940 53 G HN 1.246 nan 8.290 nan 0.000 0.573 54 L N -2.079 119.150 121.223 0.010 0.000 2.494 54 L HA -0.056 4.284 4.340 0.000 0.000 0.652 54 L C 0.892 177.789 176.870 0.045 0.000 1.324 54 L CA 0.581 55.428 54.840 0.012 0.000 1.243 54 L CB -2.050 40.007 42.059 -0.004 0.000 2.109 54 L HN 0.577 nan 8.230 nan 0.000 0.836 55 R N -2.425 118.109 120.500 0.056 0.000 2.562 55 R HA 0.426 4.766 4.340 0.000 0.000 0.191 55 R C 0.591 176.926 176.300 0.059 0.000 0.835 55 R CA 0.474 56.633 56.100 0.098 0.000 1.036 55 R CB 0.236 30.593 30.300 0.096 0.000 1.437 55 R HN 0.257 nan 8.270 nan 0.000 0.654 56 T N 0.508 115.079 114.554 0.028 0.000 2.888 56 T HA 0.390 4.740 4.350 0.000 0.000 0.283 56 T C -2.035 172.669 174.700 0.008 0.000 1.013 56 T CA -1.689 60.418 62.100 0.012 0.000 0.938 56 T CB 1.617 70.484 68.868 -0.001 0.000 1.298 56 T HN -0.083 nan 8.240 nan 0.000 0.580 57 P HA 0.399 nan 4.420 nan 0.000 0.200 57 P C -0.285 177.012 177.300 -0.005 0.000 1.204 57 P CA 0.654 63.758 63.100 0.007 0.000 0.886 57 P CB -0.276 31.432 31.700 0.014 0.000 0.718 58 A N -0.759 122.054 122.820 -0.011 0.000 2.430 58 A HA 0.118 4.438 4.320 0.000 0.000 0.685 58 A C -0.408 177.163 177.584 -0.021 0.000 0.138 58 A CA -0.468 51.539 52.037 -0.051 0.000 0.035 58 A CB -1.460 17.500 19.000 -0.066 0.000 3.965 58 A HN 0.336 nan 8.150 nan 0.000 0.547 59 E N 1.821 121.994 120.200 -0.045 0.000 3.167 59 E HA 0.281 4.631 4.350 0.000 0.000 0.210 59 E C 0.098 176.561 176.600 -0.229 0.000 1.004 59 E CA -0.022 56.463 56.400 0.141 0.000 1.256 59 E CB 0.348 30.474 29.700 0.709 0.000 1.193 59 E HN 0.672 nan 8.360 nan 0.000 0.448 60 S N 0.901 116.384 115.700 -0.361 0.000 2.817 60 S HA -0.064 4.406 4.470 0.000 0.000 0.333 60 S C 0.160 174.709 174.600 -0.084 0.000 1.227 60 S CA 0.540 58.484 58.200 -0.427 0.000 1.027 60 S CB -0.112 63.011 63.200 -0.129 0.000 0.732 60 S HN 0.245 nan 8.310 nan 0.000 0.499 61 F N 2.193 122.166 119.950 0.039 0.000 2.405 61 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 61 F C 1.794 177.630 175.800 0.060 0.000 1.121 61 F CA -0.714 57.312 58.000 0.043 0.000 1.112 61 F CB 0.773 39.788 39.000 0.025 0.000 1.126 61 F HN 0.848 nan 8.300 nan 0.000 0.481 62 G N 3.378 112.329 108.800 0.252 0.000 3.898 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 62 G C 0.098 175.070 174.900 0.120 0.000 0.909 62 G CA 1.200 46.381 45.100 0.135 0.000 0.790 62 G HN 0.815 nan 8.290 nan 0.000 1.411 63 S N -3.725 112.037 115.700 0.103 0.000 2.440 63 S HA 0.414 4.884 4.470 0.000 0.000 0.295 63 S C 0.744 175.375 174.600 0.052 0.000 0.944 63 S CA 0.539 58.787 58.200 0.079 0.000 1.261 63 S CB -0.877 62.359 63.200 0.062 0.000 1.511 63 S HN 2.494 nan 8.310 nan 0.000 0.431 64 G N 1.351 110.173 108.800 0.037 0.000 2.421 64 G HA2 -0.315 3.645 3.960 0.000 0.000 0.300 64 G HA3 -0.315 3.645 3.960 0.000 0.000 0.300 64 G C 0.363 175.279 174.900 0.027 0.000 0.974 64 G CA 1.804 46.919 45.100 0.026 0.000 1.062 64 G HN 1.021 nan 8.290 nan 0.000 0.514 65 R N -2.380 118.141 120.500 0.035 0.000 2.871 65 R HA 0.471 4.811 4.340 0.000 0.000 0.176 65 R C 1.453 177.774 176.300 0.036 0.000 0.830 65 R CA 0.591 56.711 56.100 0.033 0.000 1.160 65 R CB 0.274 30.598 30.300 0.040 0.000 1.614 65 R HN 1.311 nan 8.270 nan 0.000 0.596 66 G N 0.704 109.532 108.800 0.046 0.000 2.789 66 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 66 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 66 G C -0.391 174.546 174.900 0.063 0.000 0.980 66 G CA -0.368 44.758 45.100 0.044 0.000 0.848 66 G HN 0.206 nan 8.290 nan 0.000 0.591 67 Q N -0.849 119.002 119.800 0.085 0.000 3.321 67 Q HA 0.885 5.225 4.340 0.000 0.000 0.257 67 Q C -0.538 175.509 176.000 0.079 0.000 1.041 67 Q CA -0.436 55.440 55.803 0.122 0.000 0.789 67 Q CB 2.118 30.984 28.738 0.212 0.000 2.366 67 Q HN 0.965 nan 8.270 nan 0.000 0.416 68 A N 0.193 123.077 122.820 0.107 0.000 2.547 68 A HA 0.685 5.005 4.320 0.000 0.000 0.298 68 A C -1.724 175.601 177.584 -0.431 0.000 1.062 68 A CA -0.277 51.684 52.037 -0.127 0.000 0.748 68 A CB 0.787 19.636 19.000 -0.253 0.000 1.288 68 A HN 0.824 nan 8.150 nan 0.000 0.396 80 V N 0.892 120.785 119.914 -0.035 0.000 3.105 80 V HA 0.664 4.784 4.120 0.000 0.000 0.311 80 V C -2.450 173.630 176.094 -0.023 0.000 1.282 80 V CA -1.939 60.349 62.300 -0.020 0.000 1.065 80 V CB 2.418 34.239 31.823 -0.005 0.000 1.136 80 V HN 0.107 nan 8.190 nan 0.000 0.469 81 P HA 0.411 nan 4.420 nan 0.000 0.294 81 P C -1.166 176.131 177.300 -0.005 0.000 1.294 81 P CA -0.291 62.797 63.100 -0.021 0.000 0.827 81 P CB 0.904 32.583 31.700 -0.035 0.000 0.992 82 Q N 1.425 121.221 119.800 -0.007 0.000 2.227 82 Q HA 0.117 4.457 4.340 0.000 0.000 0.274 82 Q C -1.101 174.908 176.000 0.015 0.000 0.784 82 Q CA 0.412 56.220 55.803 0.008 0.000 1.176 82 Q CB -2.347 26.405 28.738 0.023 0.000 1.019 82 Q HN 0.414 nan 8.270 nan 0.000 0.756 83 A N -0.260 122.559 122.820 -0.003 0.000 2.709 83 A HA 0.600 4.920 4.320 0.000 0.000 0.212 83 A C 0.193 177.769 177.584 -0.014 0.000 1.280 83 A CA 0.732 52.765 52.037 -0.006 0.000 1.034 83 A CB 0.975 19.962 19.000 -0.022 0.000 1.255 83 A HN 1.573 nan 8.150 nan 0.000 0.547 84 V N -4.045 115.860 119.914 -0.016 0.000 2.584 84 V HA 0.310 4.430 4.120 0.000 0.000 0.280 84 V C 0.248 176.331 176.094 -0.018 0.000 1.820 84 V CA -0.063 62.228 62.300 -0.015 0.000 0.823 84 V CB -0.456 31.359 31.823 -0.014 0.000 1.346 84 V HN 0.793 nan 8.190 nan 0.000 0.378 85 K N 0.645 121.036 120.400 -0.015 0.000 3.708 85 K HA -0.227 4.093 4.320 0.000 0.000 0.235 85 K C 0.904 177.494 176.600 -0.017 0.000 0.864 85 K CA 2.650 58.929 56.287 -0.014 0.000 0.853 85 K CB -2.229 30.265 32.500 -0.010 0.000 1.822 85 K HN 2.364 nan 8.250 nan 0.000 0.547 86 G N -0.466 108.322 108.800 -0.020 0.000 2.437 86 G HA2 0.611 4.571 3.960 0.000 0.000 0.319 86 G HA3 0.611 4.571 3.960 0.000 0.000 0.319 86 G C -0.024 174.857 174.900 -0.030 0.000 1.158 86 G CA 0.029 45.116 45.100 -0.021 0.000 0.899 86 G HN 0.327 nan 8.290 nan 0.000 0.502 87 R N -0.241 120.240 120.500 -0.032 0.000 1.180 87 R HA -0.201 4.139 4.340 0.000 0.000 0.007 87 R C 1.373 177.632 176.300 -0.068 0.000 0.962 87 R CA 0.989 57.062 56.100 -0.045 0.000 1.987 87 R CB -1.758 28.513 30.300 -0.048 0.000 0.113 87 R HN 1.234 nan 8.270 nan 0.000 0.733 88 S N -2.078 113.563 115.700 -0.098 0.000 4.159 88 S HA 0.186 4.656 4.470 0.000 0.000 0.576 88 S C 0.498 174.911 174.600 -0.312 0.000 1.865 88 S CA 1.029 59.136 58.200 -0.155 0.000 4.248 88 S CB -1.705 61.421 63.200 -0.123 0.000 0.202 88 S HN 2.014 nan 8.310 nan 0.000 0.455 89 A N 0.557 123.130 122.820 -0.411 0.000 4.328 89 A HA 0.319 4.639 4.320 0.000 0.000 0.162 89 A C 0.126 176.982 177.584 -1.214 0.000 1.305 89 A CA 1.164 52.743 52.037 -0.763 0.000 1.743 89 A CB -1.812 16.618 19.000 -0.950 0.000 0.558 89 A HN 2.559 nan 8.150 nan 0.000 0.613 90 H N -3.632 115.439 119.070 0.002 0.000 6.046 90 H HA 0.136 4.692 4.556 0.000 0.000 0.841 90 H C -1.873 173.458 175.328 0.005 0.000 1.941 90 H CA -0.408 55.642 56.048 0.002 0.000 1.433 90 H CB -2.697 27.066 29.762 0.002 0.000 4.393 90 H HN 0.461 nan 8.280 nan 0.000 0.682 91 P HA 0.311 nan 4.420 nan 0.000 0.301 91 P C -1.610 175.721 177.300 0.052 0.000 1.369 91 P CA -0.103 63.011 63.100 0.022 0.000 0.836 91 P CB -0.026 31.662 31.700 -0.020 0.000 2.095 92 P HA 0.084 nan 4.420 nan 0.000 0.255 92 P C -0.050 177.283 177.300 0.055 0.000 1.248 92 P CA 0.188 63.328 63.100 0.067 0.000 0.807 92 P CB -0.100 31.654 31.700 0.091 0.000 1.150 93 K N 0.949 121.370 120.400 0.035 0.000 4.792 93 K HA -0.203 4.117 4.320 0.000 0.000 0.263 93 K C 1.412 178.019 176.600 0.012 0.000 0.667 93 K CA 0.575 56.873 56.287 0.018 0.000 0.650 93 K CB -0.918 31.594 32.500 0.020 0.000 2.199 93 K HN 0.186 nan 8.250 nan 0.000 0.371 94 T N 1.373 115.930 114.554 0.006 0.000 2.624 94 T HA -0.262 4.088 4.350 0.000 0.000 0.266 94 T C 0.837 175.519 174.700 -0.030 0.000 1.050 94 T CA 1.935 64.022 62.100 -0.023 0.000 1.163 94 T CB -0.087 68.752 68.868 -0.048 0.000 0.861 94 T HN 0.660 nan 8.240 nan 0.000 0.443 95 E N 1.358 121.542 120.200 -0.027 0.000 2.625 95 E HA -0.074 4.276 4.350 0.000 0.000 0.213 95 E C -0.080 176.512 176.600 -0.014 0.000 1.386 95 E CA 0.264 56.650 56.400 -0.024 0.000 1.145 95 E CB -0.288 29.399 29.700 -0.022 0.000 1.140 95 E HN 0.545 nan 8.360 nan 0.000 0.501 96 K N 2.011 122.403 120.400 -0.013 0.000 2.290 96 K HA 0.077 4.397 4.320 0.000 0.000 0.250 96 K C -0.836 175.759 176.600 -0.009 0.000 1.092 96 K CA -0.508 55.777 56.287 -0.003 0.000 1.006 96 K CB 0.607 33.113 32.500 0.009 0.000 1.549 96 K HN 0.003 nan 8.250 nan 0.000 0.436 97 D N 3.265 123.660 120.400 -0.009 0.000 2.819 97 D HA -0.121 4.519 4.640 0.000 0.000 0.236 97 D C 0.941 177.237 176.300 -0.006 0.000 1.181 97 D CA 0.521 54.515 54.000 -0.009 0.000 0.855 97 D CB 0.606 41.402 40.800 -0.007 0.000 1.146 97 D HN 0.341 nan 8.370 nan 0.000 0.540 98 R N 1.613 122.108 120.500 -0.008 0.000 2.142 98 R HA 0.021 4.361 4.340 0.000 0.000 0.204 98 R C 1.463 177.762 176.300 -0.002 0.000 1.059 98 R CA 0.014 56.112 56.100 -0.003 0.000 1.055 98 R CB -1.416 28.880 30.300 -0.007 0.000 0.976 98 R HN 0.488 nan 8.270 nan 0.000 0.483 99 S N 1.741 117.438 115.700 -0.005 0.000 4.074 99 S HA -0.155 4.315 4.470 0.000 0.000 0.298 99 S C 1.010 175.610 174.600 -0.001 0.000 1.702 99 S CA 0.659 58.857 58.200 -0.003 0.000 1.418 99 S CB 0.049 63.246 63.200 -0.005 0.000 0.521 99 S HN 0.412 nan 8.310 nan 0.000 0.319 100 L N -1.371 119.852 121.223 -0.001 0.000 5.239 100 L HA 0.058 4.398 4.340 0.000 0.000 0.548 100 L C -0.948 175.922 176.870 -0.001 0.000 0.736 100 L CA -0.219 54.620 54.840 -0.000 0.000 2.215 100 L CB -0.471 41.589 42.059 0.002 0.000 1.672 100 L HN 0.660 nan 8.230 nan 0.000 0.538 101 D N 2.586 122.985 120.400 -0.001 0.000 6.826 101 D HA -0.140 4.500 4.640 0.000 0.000 0.196 101 D C 1.010 177.309 176.300 -0.002 0.000 1.416 101 D CA 0.956 54.955 54.000 -0.001 0.000 0.858 101 D CB 0.157 40.955 40.800 -0.002 0.000 1.523 101 D HN 0.321 nan 8.370 nan 0.000 0.885 102 L N 2.718 123.940 121.223 -0.001 0.000 2.050 102 L HA -0.170 4.170 4.340 0.000 0.000 0.169 102 L C 0.621 177.489 176.870 -0.004 0.000 0.678 102 L CA 0.825 55.664 54.840 -0.003 0.000 1.441 102 L CB 0.166 42.223 42.059 -0.003 0.000 1.341 102 L HN 0.305 nan 8.230 nan 0.000 0.425 103 N N -0.882 117.815 118.700 -0.005 0.000 2.369 103 N HA 0.182 4.922 4.740 0.000 0.000 0.287 103 N C -0.678 174.827 175.510 -0.007 0.000 1.067 103 N CA -0.550 52.496 53.050 -0.006 0.000 0.888 103 N CB 1.294 39.777 38.487 -0.007 0.000 1.616 103 N HN 0.395 nan 8.380 nan 0.000 0.482 104 D N 1.697 122.093 120.400 -0.006 0.000 1.526 104 D HA -0.282 4.358 4.640 0.000 0.000 0.561 104 D C 1.203 177.497 176.300 -0.011 0.000 1.450 104 D CA 1.499 55.494 54.000 -0.007 0.000 1.448 104 D CB -0.080 40.716 40.800 -0.007 0.000 2.290 104 D HN 0.521 nan 8.370 nan 0.000 0.686 105 K N 1.121 121.513 120.400 -0.012 0.000 2.200 105 K HA -0.337 3.983 4.320 0.000 0.000 0.206 105 K C 1.729 178.318 176.600 -0.018 0.000 0.782 105 K CA 2.623 58.901 56.287 -0.015 0.000 1.047 105 K CB -1.090 31.401 32.500 -0.013 0.000 0.989 105 K HN 0.525 nan 8.250 nan 0.000 0.595 106 E N 0.888 121.079 120.200 -0.015 0.000 2.124 106 E HA -0.332 4.018 4.350 0.000 0.000 0.244 106 E C 1.850 178.439 176.600 -0.019 0.000 1.019 106 E CA 2.017 58.408 56.400 -0.016 0.000 0.941 106 E CB -0.391 29.302 29.700 -0.012 0.000 0.851 106 E HN 0.304 nan 8.360 nan 0.000 0.537 107 R N 0.845 121.337 120.500 -0.015 0.000 2.614 107 R HA -0.303 4.037 4.340 0.000 0.000 0.156 107 R C 2.256 178.542 176.300 -0.023 0.000 0.617 107 R CA 1.994 58.086 56.100 -0.015 0.000 1.079 107 R CB -1.176 29.119 30.300 -0.009 0.000 0.521 107 R HN 0.396 nan 8.270 nan 0.000 0.549 108 Q N 0.142 119.929 119.800 -0.022 0.000 2.440 108 Q HA -0.322 4.018 4.340 0.000 0.000 0.228 108 Q C 2.243 178.215 176.000 -0.047 0.000 1.100 108 Q CA 2.728 58.512 55.803 -0.031 0.000 0.991 108 Q CB -0.714 28.008 28.738 -0.027 0.000 1.027 108 Q HN 0.390 nan 8.270 nan 0.000 0.528 109 L N -0.543 120.653 121.223 -0.044 0.000 2.056 109 L HA -0.409 3.931 4.340 0.000 0.000 0.237 109 L C 2.321 179.152 176.870 -0.066 0.000 1.106 109 L CA 1.775 56.583 54.840 -0.053 0.000 0.829 109 L CB -0.924 41.111 42.059 -0.040 0.000 0.924 109 L HN 0.545 nan 8.230 nan 0.000 0.447 110 A N -0.364 122.426 122.820 -0.051 0.000 1.953 110 A HA -0.290 4.030 4.320 0.000 0.000 0.212 110 A C 2.042 179.581 177.584 -0.074 0.000 1.250 110 A CA 2.962 54.968 52.037 -0.051 0.000 0.726 110 A CB -1.315 17.667 19.000 -0.031 0.000 0.837 110 A HN 0.293 nan 8.150 nan 0.000 0.481 111 V N 0.425 120.305 119.914 -0.058 0.000 2.310 111 V HA -0.463 3.657 4.120 0.000 0.000 0.254 111 V C 2.108 178.112 176.094 -0.151 0.000 1.078 111 V CA 2.775 65.033 62.300 -0.069 0.000 1.104 111 V CB -1.762 30.030 31.823 -0.051 0.000 0.786 111 V HN 0.703 nan 8.190 nan 0.000 0.469 112 R N -0.029 120.364 120.500 -0.178 0.000 1.316 112 R HA -0.200 4.140 4.340 0.000 0.000 0.055 112 R C 2.227 178.344 176.300 -0.305 0.000 0.424 112 R CA 1.215 57.145 56.100 -0.284 0.000 2.103 112 R CB -1.111 29.072 30.300 -0.195 0.000 0.462 112 R HN 0.481 nan 8.270 nan 0.000 0.779 113 S N 0.017 115.568 115.700 -0.248 0.000 2.724 113 S HA -0.387 4.083 4.470 0.000 0.000 0.348 113 S C 1.767 176.258 174.600 -0.181 0.000 1.374 113 S CA 2.417 60.506 58.200 -0.185 0.000 1.101 113 S CB -0.769 62.368 63.200 -0.105 0.000 1.222 113 S HN 0.648 nan 8.310 nan 0.000 0.442 114 A N 2.507 125.239 122.820 -0.147 0.000 2.007 114 A HA -0.174 4.146 4.320 0.000 0.000 0.214 114 A C 2.110 179.624 177.584 -0.117 0.000 1.302 114 A CA 2.196 54.175 52.037 -0.097 0.000 0.770 114 A CB -1.424 17.532 19.000 -0.073 0.000 0.831 114 A HN 0.601 nan 8.150 nan 0.000 0.491 115 L N -1.163 119.940 121.223 -0.199 0.000 2.064 115 L HA -0.400 3.940 4.340 0.000 0.000 0.234 115 L C 3.083 179.930 176.870 -0.038 0.000 1.103 115 L CA 2.883 57.628 54.840 -0.158 0.000 0.824 115 L CB -2.004 39.621 42.059 -0.723 0.000 0.919 115 L HN 0.675 nan 8.230 nan 0.000 0.447 116 A N -0.358 122.086 122.820 -0.626 0.000 1.935 116 A HA -0.375 3.945 4.320 0.000 0.000 0.224 116 A C 2.477 180.150 177.584 0.149 0.000 1.324 116 A CA 3.378 55.358 52.037 -0.095 0.000 0.686 116 A CB -1.053 17.848 19.000 -0.164 0.000 0.837 116 A HN 0.589 nan 8.150 nan 0.000 0.481 117 A N -0.928 121.928 122.820 0.059 0.000 1.908 117 A HA -0.143 4.178 4.320 0.000 0.000 0.218 117 A C 2.465 180.133 177.584 0.140 0.000 1.181 117 A CA 3.016 55.102 52.037 0.082 0.000 0.627 117 A CB -1.667 17.360 19.000 0.046 0.000 0.818 117 A HN 1.068 nan 8.150 nan 0.000 0.445 118 T N -1.196 113.488 114.554 0.217 0.000 2.607 118 T HA -0.146 4.204 4.350 0.000 0.000 0.267 118 T C 1.986 176.795 174.700 0.182 0.000 1.049 118 T CA 2.465 64.705 62.100 0.234 0.000 1.162 118 T CB -1.180 67.892 68.868 0.339 0.000 0.863 118 T HN 0.919 nan 8.240 nan 0.000 0.424 119 A N 2.484 125.440 122.820 0.227 0.000 1.879 119 A HA -0.181 4.139 4.320 0.000 0.000 0.222 119 A C 1.007 178.632 177.584 0.068 0.000 1.368 119 A CA 2.175 54.260 52.037 0.080 0.000 0.707 119 A CB -1.564 17.521 19.000 0.141 0.000 0.846 119 A HN 0.841 nan 8.150 nan 0.000 0.468 139 V N -0.453 119.686 119.914 0.375 0.000 2.877 139 V HA -0.088 4.032 4.120 0.000 0.000 0.419 139 V C -0.565 173.148 176.094 -3.968 0.000 0.682 139 V CA -0.210 61.887 62.300 -0.338 0.000 1.948 139 V CB -0.157 31.817 31.823 0.253 0.000 2.451 139 V HN 0.210 nan 8.190 nan 0.000 0.483 140 V N 5.715 124.496 119.914 -1.888 0.000 2.284 140 V HA 0.424 4.544 4.120 0.000 0.000 0.274 140 V C 0.782 176.638 176.094 -0.396 0.000 1.023 140 V CA 0.186 61.653 62.300 -1.389 0.000 0.808 140 V CB 1.970 33.605 31.823 -0.313 0.000 1.035 140 V HN 1.202 nan 8.190 nan 0.000 0.445 141 S N 2.197 117.859 115.700 -0.064 0.000 2.702 141 S HA -0.085 4.385 4.470 0.000 0.000 0.314 141 S C 1.030 175.732 174.600 0.170 0.000 1.244 141 S CA -0.106 58.173 58.200 0.132 0.000 1.058 141 S CB 0.439 63.755 63.200 0.192 0.000 0.783 141 S HN 0.691 nan 8.310 nan 0.000 0.503 142 D N 2.820 123.251 120.400 0.052 0.000 2.154 142 D HA -0.177 4.463 4.640 0.000 0.000 0.190 142 D C 1.183 177.513 176.300 0.051 0.000 1.003 142 D CA 2.027 56.058 54.000 0.052 0.000 0.849 142 D CB -0.521 40.288 40.800 0.015 0.000 0.942 142 D HN 0.806 nan 8.370 nan 0.000 0.446 143 D N -0.905 119.473 120.400 -0.037 0.000 2.311 143 D HA -0.216 4.424 4.640 0.000 0.000 0.204 143 D C 1.831 178.039 176.300 -0.153 0.000 1.000 143 D CA 0.655 54.575 54.000 -0.134 0.000 0.910 143 D CB -0.538 40.114 40.800 -0.245 0.000 0.900 143 D HN 0.386 nan 8.370 nan 0.000 0.463 144 F N 0.494 120.467 119.950 0.039 0.000 2.206 144 F HA -0.011 4.516 4.527 0.000 0.000 0.298 144 F C 1.994 177.821 175.800 0.044 0.000 1.090 144 F CA 0.449 58.481 58.000 0.054 0.000 1.323 144 F CB -0.242 38.809 39.000 0.085 0.000 1.028 144 F HN -0.126 nan 8.300 nan 0.000 0.492 145 E N 0.431 120.753 120.200 0.203 0.000 2.442 145 E HA -0.222 4.128 4.350 0.000 0.000 0.210 145 E C 0.255 176.907 176.600 0.087 0.000 1.239 145 E CA 0.656 57.130 56.400 0.123 0.000 0.976 145 E CB -0.288 29.461 29.700 0.083 0.000 0.947 145 E HN 0.439 nan 8.360 nan 0.000 0.590 146 D N -1.344 119.115 120.400 0.097 0.000 2.526 146 D HA 0.104 4.744 4.640 0.000 0.000 0.293 146 D C 0.145 176.486 176.300 0.070 0.000 1.081 146 D CA -0.185 53.850 54.000 0.059 0.000 0.924 146 D CB 0.088 40.902 40.800 0.024 0.000 1.498 146 D HN 0.057 nan 8.370 nan 0.000 0.497 147 L N 1.502 122.790 121.223 0.109 0.000 2.605 147 L HA -0.037 4.303 4.340 0.000 0.000 0.296 147 L C 0.665 177.583 176.870 0.079 0.000 1.255 147 L CA 0.226 55.132 54.840 0.110 0.000 0.879 147 L CB 0.610 42.780 42.059 0.184 0.000 1.124 147 L HN -0.101 nan 8.230 nan 0.000 0.507 148 V N 2.578 122.526 119.914 0.057 0.000 3.070 148 V HA 0.221 4.341 4.120 0.000 0.000 0.345 148 V C 0.051 176.162 176.094 0.028 0.000 1.403 148 V CA 0.059 62.381 62.300 0.036 0.000 1.155 148 V CB -0.123 31.716 31.823 0.026 0.000 1.140 148 V HN 0.733 nan 8.190 nan 0.000 0.505 149 K N -0.143 120.278 120.400 0.035 0.000 2.557 149 K HA 0.284 4.604 4.320 0.000 0.000 0.257 149 K C 0.696 177.314 176.600 0.031 0.000 0.933 149 K CA -0.052 56.250 56.287 0.026 0.000 0.820 149 K CB 1.972 34.487 32.500 0.025 0.000 1.330 149 K HN 0.113 nan 8.250 nan 0.000 0.432 150 T N -0.927 113.637 114.554 0.018 0.000 3.320 150 T HA -0.047 4.303 4.350 0.000 0.000 0.258 150 T C 0.702 175.422 174.700 0.034 0.000 1.176 150 T CA 0.734 62.847 62.100 0.023 0.000 1.037 150 T CB -0.002 68.867 68.868 0.002 0.000 0.958 150 T HN 0.345 nan 8.240 nan 0.000 0.545 151 Q N 0.360 120.179 119.800 0.032 0.000 2.189 151 Q HA 0.205 4.545 4.340 0.000 0.000 0.223 151 Q C 1.454 177.477 176.000 0.038 0.000 0.828 151 Q CA 0.209 56.031 55.803 0.031 0.000 0.967 151 Q CB 0.626 29.377 28.738 0.023 0.000 1.139 151 Q HN 0.771 nan 8.270 nan 0.000 0.497 152 E N -0.102 120.128 120.200 0.049 0.000 2.481 152 E HA 0.010 4.360 4.350 0.000 0.000 0.195 152 E C 1.510 178.154 176.600 0.073 0.000 1.047 152 E CA 0.224 56.662 56.400 0.064 0.000 0.867 152 E CB 0.596 30.342 29.700 0.076 0.000 0.858 152 E HN -0.022 nan 8.360 nan 0.000 0.513 153 V N 0.741 120.696 119.914 0.068 0.000 2.426 153 V HA -0.175 3.945 4.120 0.000 0.000 0.242 153 V C 2.217 178.333 176.094 0.036 0.000 1.036 153 V CA 0.931 63.271 62.300 0.067 0.000 1.044 153 V CB 0.098 31.990 31.823 0.115 0.000 0.688 153 V HN 0.106 nan 8.190 nan 0.000 0.462 154 V N 0.191 120.127 119.914 0.036 0.000 2.613 154 V HA -0.285 3.835 4.120 0.000 0.000 0.259 154 V C 2.103 178.206 176.094 0.014 0.000 1.099 154 V CA 2.140 64.452 62.300 0.021 0.000 1.115 154 V CB -1.113 30.722 31.823 0.021 0.000 0.686 154 V HN 0.561 nan 8.190 nan 0.000 0.481 155 S N -0.234 115.481 115.700 0.026 0.000 2.702 155 S HA 0.135 4.605 4.470 0.000 0.000 0.166 155 S C 1.523 176.136 174.600 0.021 0.000 1.143 155 S CA 0.300 58.518 58.200 0.030 0.000 1.904 155 S CB -0.296 62.936 63.200 0.054 0.000 0.492 155 S HN 0.343 nan 8.310 nan 0.000 0.431 156 L N 1.829 123.086 121.223 0.056 0.000 2.768 156 L HA -0.261 4.079 4.340 0.000 0.000 0.223 156 L C 1.630 178.462 176.870 -0.063 0.000 1.186 156 L CA 0.575 55.435 54.840 0.033 0.000 0.804 156 L CB -1.591 40.485 42.059 0.027 0.000 0.915 156 L HN 0.454 nan 8.230 nan 0.000 0.451 157 L N -0.996 120.203 121.223 -0.041 0.000 2.035 157 L HA -0.033 4.307 4.340 0.000 0.000 0.207 157 L C 2.156 178.992 176.870 -0.058 0.000 1.173 157 L CA 0.327 55.129 54.840 -0.064 0.000 0.852 157 L CB -0.849 41.188 42.059 -0.036 0.000 0.946 157 L HN -0.043 nan 8.230 nan 0.000 0.483 158 E N 1.131 121.310 120.200 -0.035 0.000 2.462 158 E HA -0.298 4.052 4.350 0.000 0.000 0.215 158 E C 1.771 178.349 176.600 -0.036 0.000 1.091 158 E CA 1.344 57.725 56.400 -0.031 0.000 0.871 158 E CB -1.048 28.642 29.700 -0.015 0.000 0.774 158 E HN 0.531 nan 8.360 nan 0.000 0.519 159 A N 0.225 123.021 122.820 -0.039 0.000 1.841 159 A HA -0.020 4.300 4.320 0.000 0.000 0.216 159 A C 1.038 178.579 177.584 -0.072 0.000 1.199 159 A CA 1.230 53.242 52.037 -0.042 0.000 0.621 159 A CB 0.056 19.033 19.000 -0.038 0.000 0.835 159 A HN 0.241 nan 8.150 nan 0.000 0.445 160 L N 0.061 121.221 121.223 -0.106 0.000 2.563 160 L HA 0.317 4.657 4.340 0.000 0.000 0.259 160 L C -1.325 175.467 176.870 -0.130 0.000 1.034 160 L CA -0.569 54.198 54.840 -0.122 0.000 0.899 160 L CB 1.278 43.242 42.059 -0.158 0.000 1.159 160 L HN 0.317 nan 8.230 nan 0.000 0.456 161 D N 0.633 120.969 120.400 -0.107 0.000 2.440 161 D HA 0.781 5.421 4.640 0.000 0.000 0.282 161 D C 0.436 176.664 176.300 -0.120 0.000 1.189 161 D CA -0.264 53.672 54.000 -0.106 0.000 1.105 161 D CB 1.962 42.712 40.800 -0.084 0.000 1.173 161 D HN 0.136 nan 8.370 nan 0.000 0.577 162 V N -1.483 118.351 119.914 -0.133 0.000 2.473 162 V HA -0.162 3.958 4.120 0.000 0.000 0.243 162 V C 0.179 176.160 176.094 -0.189 0.000 1.506 162 V CA -0.411 61.754 62.300 -0.225 0.000 2.223 162 V CB -0.533 31.179 31.823 -0.185 0.000 0.744 162 V HN 0.671 nan 8.190 nan 0.000 0.257 163 H N -0.369 118.679 119.070 -0.037 0.000 2.594 163 H HA 0.566 5.122 4.556 0.000 0.000 0.274 163 H C 1.890 177.195 175.328 -0.037 0.000 0.982 163 H CA 0.803 56.832 56.048 -0.032 0.000 1.228 163 H CB 0.454 30.202 29.762 -0.023 0.000 1.447 163 H HN 0.723 nan 8.280 nan 0.000 0.485 164 A N 1.447 124.308 122.820 0.070 0.000 1.883 164 A HA -0.246 4.074 4.320 0.000 0.000 0.217 164 A C 1.565 179.136 177.584 -0.021 0.000 1.186 164 A CA 2.277 54.325 52.037 0.019 0.000 0.624 164 A CB -0.580 18.418 19.000 -0.003 0.000 0.822 164 A HN 0.310 nan 8.150 nan 0.000 0.444 165 D N 0.049 120.417 120.400 -0.053 0.000 2.157 165 D HA -0.220 4.420 4.640 0.000 0.000 0.191 165 D C 1.635 177.896 176.300 -0.066 0.000 1.004 165 D CA 1.518 55.463 54.000 -0.092 0.000 0.854 165 D CB -0.462 40.275 40.800 -0.106 0.000 0.936 165 D HN 0.546 nan 8.370 nan 0.000 0.446 166 I N 0.960 121.523 120.570 -0.013 0.000 2.576 166 I HA -0.452 3.718 4.170 0.000 0.000 0.221 166 I C 1.736 177.842 176.117 -0.019 0.000 0.924 166 I CA 1.872 63.176 61.300 0.007 0.000 1.228 166 I CB -0.652 37.377 38.000 0.047 0.000 0.939 166 I HN 0.102 nan 8.210 nan 0.000 0.375 167 D N 0.579 120.969 120.400 -0.016 0.000 2.369 167 D HA -0.188 4.452 4.640 0.000 0.000 0.244 167 D C 0.837 177.100 176.300 -0.062 0.000 1.265 167 D CA 1.936 55.922 54.000 -0.025 0.000 1.065 167 D CB -0.473 40.318 40.800 -0.015 0.000 1.689 167 D HN 0.441 nan 8.370 nan 0.000 0.583 194 F N 2.105 121.956 119.950 -0.164 0.000 2.266 194 F HA 0.650 5.177 4.527 -0.000 0.000 0.287 194 F C 0.792 176.451 175.800 -0.236 0.000 1.255 194 F CA -0.021 57.877 58.000 -0.169 0.000 1.201 194 F CB 0.890 39.831 39.000 -0.098 0.000 1.450 194 F HN 0.060 nan 8.300 nan 0.000 0.510 195 V N -0.830 119.135 119.914 0.085 0.000 2.460 195 V HA 0.014 4.134 4.120 0.000 0.000 0.253 195 V C -0.509 175.611 176.094 0.043 0.000 1.873 195 V CA -1.170 61.133 62.300 0.006 0.000 0.720 195 V CB -0.195 31.533 31.823 -0.159 0.000 1.278 195 V HN 0.863 nan 8.190 nan 0.000 0.521 196 T N 1.774 116.373 114.554 0.076 0.000 3.030 196 T HA 0.679 5.029 4.350 0.000 0.000 0.274 196 T C 0.454 175.210 174.700 0.092 0.000 1.187 196 T CA 0.125 62.274 62.100 0.081 0.000 0.949 196 T CB 1.095 70.006 68.868 0.072 0.000 2.268 196 T HN 1.422 nan 8.240 nan 0.000 0.554 197 S N 0.826 116.571 115.700 0.075 0.000 2.293 197 S HA 0.555 5.025 4.470 0.000 0.000 0.154 197 S C -0.470 174.161 174.600 0.052 0.000 1.602 197 S CA -0.521 57.720 58.200 0.069 0.000 1.260 197 S CB 0.548 63.784 63.200 0.060 0.000 1.270 197 S HN 0.782 nan 8.310 nan 0.000 0.416 198 D N 1.483 121.914 120.400 0.051 0.000 1.953 198 D HA -0.181 4.459 4.640 0.000 0.000 0.254 198 D C -0.286 176.034 176.300 0.033 0.000 0.769 198 D CA 1.252 55.275 54.000 0.038 0.000 1.409 198 D CB -1.108 39.710 40.800 0.031 0.000 1.414 198 D HN 0.695 nan 8.370 nan 0.000 0.748 199 E N 1.135 121.355 120.200 0.032 0.000 2.373 199 E HA 0.469 4.819 4.350 0.000 0.000 0.251 199 E C -2.593 174.023 176.600 0.026 0.000 0.923 199 E CA -1.799 54.616 56.400 0.025 0.000 0.798 199 E CB 1.667 31.379 29.700 0.019 0.000 1.303 199 E HN -0.081 nan 8.360 nan 0.000 0.412 200 P HA -0.155 nan 4.420 nan 0.000 0.277 200 P C -0.464 176.846 177.300 0.017 0.000 1.237 200 P CA 0.414 63.524 63.100 0.016 0.000 0.819 200 P CB 0.409 32.104 31.700 -0.010 0.000 0.841 201 S N -0.133 115.578 115.700 0.018 0.000 3.811 201 S HA 0.096 4.566 4.470 0.000 0.000 0.205 201 S C 0.213 174.806 174.600 -0.012 0.000 1.445 201 S CA -0.123 58.099 58.200 0.036 0.000 1.097 201 S CB -1.450 61.807 63.200 0.095 0.000 1.350 201 S HN 0.536 nan 8.310 nan 0.000 0.471 202 T N 2.408 116.951 114.554 -0.019 0.000 2.334 202 T HA -0.275 4.075 4.350 0.000 0.000 0.355 202 T C 1.721 176.381 174.700 -0.066 0.000 0.908 202 T CA 0.654 62.733 62.100 -0.036 0.000 1.218 202 T CB -0.504 68.360 68.868 -0.008 0.000 1.070 202 T HN 0.833 nan 8.240 nan 0.000 0.452 203 A N 0.775 123.555 122.820 -0.066 0.000 1.712 203 A HA -0.329 3.991 4.320 0.000 0.000 0.334 203 A C 2.475 179.974 177.584 -0.141 0.000 4.161 203 A CA 3.780 55.769 52.037 -0.079 0.000 0.905 203 A CB -2.019 16.963 19.000 -0.031 0.000 0.789 203 A HN 2.103 nan 8.150 nan 0.000 0.611 204 A N -1.309 121.443 122.820 -0.114 0.000 2.104 204 A HA -0.254 4.066 4.320 0.000 0.000 0.223 204 A C 2.046 179.164 177.584 -0.776 0.000 1.164 204 A CA 2.015 53.959 52.037 -0.156 0.000 0.659 204 A CB -0.577 18.443 19.000 0.033 0.000 0.808 204 A HN 0.746 nan 8.150 nan 0.000 0.465 205 R N -0.878 119.276 120.500 -0.576 0.000 2.193 205 R HA 0.035 4.375 4.340 0.000 0.000 0.213 205 R C -0.223 175.728 176.300 -0.583 0.000 1.055 205 R CA 0.489 56.184 56.100 -0.675 0.000 0.995 205 R CB -0.076 30.036 30.300 -0.313 0.000 0.893 205 R HN 0.410 nan 8.270 nan 0.000 0.459 206 N N 0.317 118.789 118.700 -0.379 0.000 2.417 206 N HA 0.529 5.269 4.740 0.000 0.000 0.300 206 N C -0.190 175.250 175.510 -0.117 0.000 1.102 206 N CA -0.206 52.723 53.050 -0.202 0.000 0.886 206 N CB 1.893 40.311 38.487 -0.115 0.000 1.203 206 N HN -0.069 nan 8.380 nan 0.000 0.496 207 L N -1.040 120.160 121.223 -0.038 0.000 2.325 207 L HA 0.179 4.519 4.340 0.000 0.000 0.322 207 L C -0.830 176.069 176.870 0.048 0.000 0.616 207 L CA -0.844 54.016 54.840 0.033 0.000 1.183 207 L CB -0.392 41.734 42.059 0.112 0.000 1.728 207 L HN 0.444 nan 8.230 nan 0.000 0.334 208 A N -0.073 122.792 122.820 0.075 0.000 3.106 208 A HA 0.728 5.048 4.320 0.000 0.000 0.306 208 A C 0.538 178.172 177.584 0.083 0.000 1.192 208 A CA 0.616 52.689 52.037 0.060 0.000 0.994 208 A CB -0.510 18.515 19.000 0.040 0.000 1.107 208 A HN 0.983 nan 8.150 nan 0.000 0.585 209 G N -1.015 107.869 108.800 0.139 0.000 4.657 209 G HA2 0.471 4.431 3.960 0.000 0.000 0.213 209 G HA3 0.471 4.431 3.960 0.000 0.000 0.213 209 G C 0.535 175.614 174.900 0.299 0.000 0.912 209 G CA 0.608 45.809 45.100 0.170 0.000 0.815 209 G HN 1.026 nan 8.290 nan 0.000 0.384 210 A N 1.183 124.123 122.820 0.200 0.000 2.611 210 A HA 0.371 4.691 4.320 0.000 0.000 0.374 210 A C 0.821 178.517 177.584 0.186 0.000 1.346 210 A CA 1.792 53.878 52.037 0.082 0.000 1.309 210 A CB -0.103 18.881 19.000 -0.027 0.000 1.177 210 A HN 2.210 nan 8.150 nan 0.000 0.573 211 D N -4.833 115.601 120.400 0.056 0.000 3.302 211 D HA 0.055 4.695 4.640 0.000 0.000 0.210 211 D C -1.239 175.128 176.300 0.112 0.000 1.277 211 D CA 0.301 54.358 54.000 0.094 0.000 0.757 211 D CB -1.474 39.407 40.800 0.135 0.000 0.450 211 D HN 0.886 nan 8.370 nan 0.000 0.217 212 V N 2.120 122.052 119.914 0.030 0.000 2.313 212 V HA 0.775 4.895 4.120 0.000 0.000 0.262 212 V C 1.484 177.603 176.094 0.043 0.000 1.011 212 V CA -0.016 62.304 62.300 0.033 0.000 0.858 212 V CB 0.366 32.163 31.823 -0.045 0.000 1.104 212 V HN 0.949 nan 8.190 nan 0.000 0.456 213 A N 3.057 125.915 122.820 0.064 0.000 2.339 213 A HA 0.587 4.907 4.320 0.000 0.000 0.272 213 A C 0.736 178.372 177.584 0.087 0.000 1.182 213 A CA 0.738 52.826 52.037 0.084 0.000 0.819 213 A CB 0.170 19.248 19.000 0.131 0.000 1.115 213 A HN 0.901 nan 8.150 nan 0.000 0.512 214 T N -4.754 109.861 114.554 0.102 0.000 2.933 214 T HA 0.583 4.933 4.350 0.000 0.000 0.305 214 T C 0.626 175.392 174.700 0.111 0.000 1.092 214 T CA 0.105 62.261 62.100 0.093 0.000 1.008 214 T CB 1.262 70.167 68.868 0.062 0.000 1.102 214 T HN 1.900 nan 8.240 nan 0.000 0.469 215 A N 2.296 125.183 122.820 0.111 0.000 2.195 215 A HA 0.001 4.321 4.320 0.000 0.000 0.225 215 A C 1.219 178.847 177.584 0.075 0.000 1.176 215 A CA 1.759 53.855 52.037 0.099 0.000 0.681 215 A CB -1.215 17.826 19.000 0.069 0.000 0.817 215 A HN 1.763 nan 8.150 nan 0.000 0.487 216 S N -1.528 114.213 115.700 0.068 0.000 2.647 216 S HA 0.582 5.052 4.470 0.000 0.000 0.300 216 S C -0.666 173.970 174.600 0.060 0.000 1.129 216 S CA -0.262 57.970 58.200 0.054 0.000 1.029 216 S CB 1.466 64.689 63.200 0.038 0.000 1.007 216 S HN 0.455 nan 8.310 nan 0.000 0.484 217 E N 0.306 120.544 120.200 0.062 0.000 6.605 217 E HA 0.020 4.370 4.350 0.000 0.000 0.187 217 E C -1.449 175.203 176.600 0.088 0.000 1.061 217 E CA 0.005 56.442 56.400 0.062 0.000 1.499 217 E CB -1.420 28.309 29.700 0.048 0.000 0.942 217 E HN 1.018 nan 8.360 nan 0.000 0.316 218 V N 2.074 122.048 119.914 0.101 0.000 5.600 218 V HA -0.011 4.109 4.120 0.000 0.000 0.282 218 V C 0.317 176.503 176.094 0.154 0.000 1.052 218 V CA -0.288 62.098 62.300 0.144 0.000 1.673 218 V CB -0.341 31.611 31.823 0.215 0.000 0.150 218 V HN 0.615 nan 8.190 nan 0.000 0.441 219 N N 0.854 119.615 118.700 0.102 0.000 2.592 219 N HA 0.280 5.020 4.740 0.000 0.000 0.290 219 N C 1.610 177.172 175.510 0.086 0.000 1.364 219 N CA 0.113 53.209 53.050 0.077 0.000 0.878 219 N CB 0.263 38.776 38.487 0.043 0.000 1.104 219 N HN 0.534 nan 8.380 nan 0.000 0.485 220 T N -0.861 113.725 114.554 0.053 0.000 2.668 220 T HA -0.089 4.261 4.350 0.000 0.000 0.258 220 T C 1.513 176.245 174.700 0.053 0.000 1.051 220 T CA 1.160 63.290 62.100 0.050 0.000 1.155 220 T CB -0.768 68.114 68.868 0.024 0.000 0.864 220 T HN 0.394 nan 8.240 nan 0.000 0.413 221 E N 1.478 121.702 120.200 0.041 0.000 2.181 221 E HA -0.296 4.054 4.350 0.000 0.000 0.225 221 E C 1.663 178.295 176.600 0.052 0.000 1.073 221 E CA 1.927 58.351 56.400 0.039 0.000 0.916 221 E CB -0.621 29.099 29.700 0.035 0.000 0.793 221 E HN 0.572 nan 8.360 nan 0.000 0.472 222 D N -0.464 119.976 120.400 0.067 0.000 1.632 222 D HA -0.213 4.427 4.640 0.000 0.000 0.433 222 D C 1.726 178.078 176.300 0.087 0.000 1.562 222 D CA 1.847 55.900 54.000 0.089 0.000 1.341 222 D CB -0.326 40.553 40.800 0.132 0.000 2.445 222 D HN 0.158 nan 8.370 nan 0.000 0.745 223 L N -1.954 119.341 121.223 0.119 0.000 2.253 223 L HA 0.426 4.766 4.340 0.000 0.000 0.205 223 L C 2.043 178.971 176.870 0.097 0.000 1.078 223 L CA 1.615 56.519 54.840 0.107 0.000 0.805 223 L CB -1.530 40.617 42.059 0.147 0.000 0.963 223 L HN 0.216 nan 8.230 nan 0.000 0.459 224 A N 0.148 123.033 122.820 0.107 0.000 1.698 224 A HA -0.305 4.015 4.320 0.000 0.000 0.304 224 A C -0.762 176.860 177.584 0.063 0.000 3.354 224 A CA 2.557 54.641 52.037 0.078 0.000 0.884 224 A CB -3.048 15.983 19.000 0.051 0.000 0.798 224 A HN 0.514 nan 8.150 nan 0.000 0.543 231 R N -1.080 119.442 120.500 0.036 0.000 3.110 231 R HA 0.520 4.860 4.340 0.000 0.000 0.287 231 R C -1.845 174.478 176.300 0.037 0.000 0.969 231 R CA -1.058 55.062 56.100 0.033 0.000 0.828 231 R CB 0.779 31.104 30.300 0.042 0.000 1.354 231 R HN 0.621 nan 8.270 nan 0.000 0.524 232 L N 0.315 121.549 121.223 0.018 0.000 2.565 232 L HA 0.653 4.993 4.340 0.000 0.000 0.261 232 L C -0.513 176.335 176.870 -0.037 0.000 0.932 232 L CA -0.749 54.099 54.840 0.013 0.000 0.878 232 L CB 2.354 44.413 42.059 0.001 0.000 1.333 232 L HN 1.079 nan 8.230 nan 0.000 0.409 233 T N -0.802 113.735 114.554 -0.028 0.000 2.630 233 T HA 0.807 5.157 4.350 0.000 0.000 0.300 233 T C -0.809 173.813 174.700 -0.130 0.000 1.261 233 T CA -0.397 61.612 62.100 -0.152 0.000 1.060 233 T CB 1.898 70.606 68.868 -0.265 0.000 1.670 233 T HN 0.796 nan 8.240 nan 0.000 0.473 234 V N -1.465 118.237 119.914 -0.353 0.000 3.087 234 V HA 0.913 5.033 4.120 0.000 0.000 0.306 234 V C -2.044 173.741 176.094 -0.516 0.000 1.187 234 V CA -1.322 60.884 62.300 -0.156 0.000 0.999 234 V CB 1.661 33.500 31.823 0.027 0.000 1.049 234 V HN 0.917 nan 8.190 nan 0.000 0.431 235 F N 1.223 121.170 119.950 -0.006 0.000 2.562 235 F HA 0.652 5.179 4.527 0.000 0.000 0.319 235 F C 0.638 176.382 175.800 -0.093 0.000 1.154 235 F CA -0.342 57.641 58.000 -0.028 0.000 0.931 235 F CB 2.176 41.163 39.000 -0.020 0.000 1.198 235 F HN 0.827 nan 8.300 nan 0.000 0.444 236 T N 0.285 114.895 114.554 0.093 0.000 2.867 236 T HA 0.134 4.484 4.350 0.000 0.000 0.297 236 T C 0.993 175.719 174.700 0.043 0.000 0.989 236 T CA -0.251 61.873 62.100 0.041 0.000 1.159 236 T CB 0.593 69.503 68.868 0.070 0.000 0.928 236 T HN 0.778 nan 8.240 nan 0.000 0.538 237 E N 2.906 123.099 120.200 -0.011 0.000 2.358 237 E HA -0.334 4.016 4.350 0.000 0.000 0.250 237 E C 2.272 178.885 176.600 0.021 0.000 0.987 237 E CA 2.254 58.648 56.400 -0.010 0.000 1.029 237 E CB -1.045 28.646 29.700 -0.015 0.000 0.979 237 E HN 0.853 nan 8.360 nan 0.000 0.533 238 S N 0.690 116.405 115.700 0.026 0.000 2.508 238 S HA -0.375 4.095 4.470 0.000 0.000 0.276 238 S C 1.729 176.361 174.600 0.052 0.000 1.154 238 S CA 1.466 59.687 58.200 0.035 0.000 1.079 238 S CB -0.670 62.554 63.200 0.040 0.000 0.922 238 S HN 0.534 nan 8.310 nan 0.000 0.469 239 A N 1.598 124.466 122.820 0.080 0.000 1.844 239 A HA -0.085 4.235 4.320 0.000 0.000 0.214 239 A C 1.772 179.389 177.584 0.056 0.000 1.217 239 A CA 1.684 53.802 52.037 0.134 0.000 0.644 239 A CB -1.108 18.046 19.000 0.257 0.000 0.850 239 A HN 0.470 nan 8.150 nan 0.000 0.456 240 L N -0.140 121.088 121.223 0.008 0.000 2.886 240 L HA -0.222 4.118 4.340 0.000 0.000 0.248 240 L C 2.269 179.136 176.870 -0.005 0.000 1.197 240 L CA 0.330 55.148 54.840 -0.037 0.000 0.848 240 L CB -0.629 41.396 42.059 -0.056 0.000 1.020 240 L HN 0.550 nan 8.230 nan 0.000 0.464 241 A N -0.579 122.250 122.820 0.015 0.000 2.178 241 A HA -0.026 4.294 4.320 0.000 0.000 0.211 241 A C 1.931 179.527 177.584 0.020 0.000 1.157 241 A CA 0.433 52.481 52.037 0.019 0.000 0.780 241 A CB 0.046 19.063 19.000 0.028 0.000 0.828 241 A HN 0.477 nan 8.150 nan 0.000 0.476 242 E N -0.406 119.807 120.200 0.021 0.000 2.216 242 E HA 0.034 4.384 4.350 0.000 0.000 0.192 242 E C 1.600 178.203 176.600 0.005 0.000 0.973 242 E CA 0.721 57.132 56.400 0.018 0.000 0.851 242 E CB -0.523 29.195 29.700 0.029 0.000 0.804 242 E HN 0.202 nan 8.360 nan 0.000 0.477 243 V N 2.076 121.992 119.914 0.003 0.000 2.250 243 V HA -0.384 3.736 4.120 0.000 0.000 0.250 243 V C 2.438 178.540 176.094 0.014 0.000 1.060 243 V CA 2.162 64.477 62.300 0.024 0.000 1.030 243 V CB -1.105 30.740 31.823 0.037 0.000 0.643 243 V HN 0.426 nan 8.190 nan 0.000 0.445 244 A N 0.243 123.069 122.820 0.010 0.000 1.884 244 A HA -0.326 3.994 4.320 0.000 0.000 0.219 244 A C 2.018 179.604 177.584 0.003 0.000 1.197 244 A CA 2.337 54.378 52.037 0.007 0.000 0.637 244 A CB -0.765 18.239 19.000 0.007 0.000 0.827 244 A HN 0.604 nan 8.150 nan 0.000 0.450 245 E N 0.329 120.531 120.200 0.004 0.000 2.284 245 E HA -0.164 4.186 4.350 0.000 0.000 0.200 245 E C 1.099 177.694 176.600 -0.008 0.000 1.008 245 E CA 1.189 57.590 56.400 0.001 0.000 0.829 245 E CB -0.322 29.382 29.700 0.005 0.000 0.744 245 E HN 0.726 nan 8.360 nan 0.000 0.491 246 R N 0.000 120.495 120.500 -0.009 0.000 2.786 246 R HA 0.000 4.340 4.340 0.000 0.000 0.208 246 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 246 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535