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 2b9n_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 1.974 122.173 120.200 -0.000 0.000 3.950 2 E HA 0.060 4.410 4.350 0.000 0.000 0.203 2 E C 0.211 176.809 176.600 -0.003 0.000 1.105 2 E CA 0.502 56.903 56.400 0.001 0.000 0.945 2 E CB -1.014 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 -0.009 0.000 3.030 3 A HA 0.041 4.361 4.320 0.000 0.000 0.273 3 A C 0.816 178.410 177.584 0.016 0.000 1.841 3 A CA -0.295 51.732 52.037 -0.015 0.000 1.479 3 A CB -0.682 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 -0.150 114.428 114.554 0.040 0.000 2.908 4 T HA 0.326 4.676 4.350 0.000 0.000 0.301 4 T C 0.148 174.931 174.700 0.139 0.000 1.019 4 T CA 0.019 62.165 62.100 0.078 0.000 1.152 4 T CB 0.182 69.098 68.868 0.079 0.000 0.966 4 T HN 0.336 nan 8.240 nan 0.000 0.540 5 I N 3.774 124.424 120.570 0.134 0.000 2.365 5 I HA 0.251 4.421 4.170 0.000 0.000 0.291 5 I C 0.536 176.842 176.117 0.316 0.000 1.004 5 I CA -1.023 60.383 61.300 0.176 0.000 1.311 5 I CB 0.798 38.856 38.000 0.096 0.000 1.401 5 I HN 0.658 nan 8.210 nan 0.000 0.491 6 Y N 3.552 123.909 120.300 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 0.155 0.000 1.363 6 Y CA 0.126 58.319 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 -0.093 114.482 114.554 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 1.206 63.320 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 1.143 121.567 120.400 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 0.286 54.309 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 -0.619 174.305 174.900 0.042 0.000 1.342 14 G CA -0.200 44.919 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 55.712 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 1.819 121.739 119.914 0.011 0.000 2.966 16 V HA 0.207 4.327 4.120 0.000 0.000 0.317 16 V C -0.243 175.847 176.094 -0.008 0.000 1.070 16 V CA -0.687 61.611 62.300 -0.003 0.000 1.008 16 V CB 1.750 33.563 31.823 -0.017 0.000 1.070 16 V HN 0.763 nan 8.190 nan 0.000 0.457 17 D N 1.546 121.939 120.400 -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 53.501 54.000 -0.009 0.000 0.948 17 D CB 0.907 41.705 40.800 -0.003 0.000 1.162 17 D HN 0.300 nan 8.370 nan 0.000 0.446 18 L N 0.845 122.062 121.223 -0.011 0.000 2.290 18 L HA 0.312 4.652 4.340 0.000 0.000 0.284 18 L C -2.053 174.826 176.870 0.015 0.000 1.078 18 L CA -1.854 52.980 54.840 -0.010 0.000 0.815 18 L CB 1.040 43.099 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 -0.272 177.072 177.300 0.073 0.000 1.321 19 P CA -0.427 62.703 63.100 0.050 0.000 0.790 19 P CB 1.158 32.896 31.700 0.063 0.000 0.897 20 D N 2.340 122.768 120.400 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 -1.574 39.240 40.800 0.024 0.000 0.969 20 D HN 0.161 nan 8.370 nan 0.000 0.560 21 V N 0.944 120.887 119.914 0.048 0.000 2.329 21 V HA -0.383 3.737 4.120 0.000 0.000 0.229 21 V C 2.101 178.226 176.094 0.051 0.000 0.951 21 V CA 2.367 64.686 62.300 0.033 0.000 1.045 21 V CB -1.297 30.555 31.823 0.049 0.000 0.706 21 V HN 0.070 nan 8.190 nan 0.000 0.524 22 F N 0.719 120.649 119.950 -0.033 0.000 2.077 22 F HA -0.315 4.212 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 60.448 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 -0.440 119.883 120.200 0.204 0.000 2.359 23 E HA -0.380 3.970 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 2.097 58.562 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 -1.449 113.125 114.554 0.034 0.000 0.544 24 T HA -0.229 4.121 4.350 0.000 0.000 0.774 24 T C -1.672 173.035 174.700 0.012 0.000 0.992 24 T CA 1.011 63.117 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 0.336 nan 8.240 nan 0.000 0.398 25 P HA 0.711 nan 4.420 nan 0.000 0.186 25 P C 0.036 177.334 177.300 -0.003 0.000 1.117 25 P CA 0.481 63.582 63.100 0.002 0.000 0.832 25 P CB 0.315 32.013 31.700 -0.003 0.000 0.713 26 V N -1.775 118.132 119.914 -0.012 0.000 3.097 26 V HA 0.275 4.395 4.120 0.000 0.000 0.263 26 V C -1.216 174.867 176.094 -0.018 0.000 1.857 26 V CA -0.800 61.490 62.300 -0.016 0.000 0.960 26 V CB 2.059 33.880 31.823 -0.004 0.000 1.360 26 V HN 0.180 nan 8.190 nan 0.000 0.456 27 R N 0.403 120.891 120.500 -0.021 0.000 2.568 27 R HA 0.284 4.624 4.340 0.000 0.000 0.232 27 R C 0.922 177.212 176.300 -0.016 0.000 1.412 27 R CA 0.214 56.302 56.100 -0.019 0.000 1.492 27 R CB 1.100 31.385 30.300 -0.025 0.000 1.441 27 R HN 0.744 nan 8.270 nan 0.000 0.768 28 S N 1.038 116.732 115.700 -0.010 0.000 2.426 28 S HA -0.326 4.144 4.470 0.000 0.000 0.259 28 S C 1.412 176.008 174.600 -0.008 0.000 1.096 28 S CA 2.018 60.214 58.200 -0.007 0.000 1.219 28 S CB -0.169 63.029 63.200 -0.003 0.000 1.124 28 S HN 0.487 nan 8.310 nan 0.000 0.436 29 D N 1.316 121.711 120.400 -0.007 0.000 2.495 29 D HA -0.177 4.463 4.640 0.000 0.000 0.201 29 D C 2.023 178.318 176.300 -0.009 0.000 1.041 29 D CA 1.691 55.687 54.000 -0.007 0.000 0.890 29 D CB -0.784 40.011 40.800 -0.008 0.000 1.089 29 D HN 0.323 nan 8.370 nan 0.000 0.471 30 L N 0.565 121.781 121.223 -0.013 0.000 2.011 30 L HA -0.262 4.078 4.340 0.000 0.000 0.225 30 L C 2.323 179.184 176.870 -0.014 0.000 1.084 30 L CA 1.081 55.912 54.840 -0.015 0.000 0.791 30 L CB -1.027 41.019 42.059 -0.022 0.000 0.898 30 L HN 0.211 nan 8.230 nan 0.000 0.440 31 I N -0.213 120.347 120.570 -0.016 0.000 4.882 31 I HA -0.449 3.721 4.170 0.000 0.000 0.044 31 I C 2.461 178.574 176.117 -0.007 0.000 0.637 31 I CA 1.713 63.005 61.300 -0.012 0.000 0.373 31 I CB -1.648 36.347 38.000 -0.007 0.000 0.405 31 I HN 0.414 nan 8.210 nan 0.000 0.182 32 G N 0.182 108.981 108.800 -0.002 0.000 2.833 32 G HA2 -0.385 3.575 3.960 0.000 0.000 0.226 32 G HA3 -0.385 3.575 3.960 0.000 0.000 0.226 32 G C 1.357 176.257 174.900 -0.001 0.000 1.228 32 G CA 1.991 47.092 45.100 0.001 0.000 0.779 32 G HN 0.613 nan 8.290 nan 0.000 0.651 33 K N 0.433 120.831 120.400 -0.003 0.000 2.017 33 K HA -0.383 3.937 4.320 0.000 0.000 0.229 33 K C 2.805 179.403 176.600 -0.004 0.000 1.004 33 K CA 2.069 58.354 56.287 -0.004 0.000 0.991 33 K CB -1.025 31.470 32.500 -0.007 0.000 0.773 33 K HN 0.431 nan 8.250 nan 0.000 0.453 34 A N 1.047 123.863 122.820 -0.007 0.000 1.901 34 A HA -0.311 4.009 4.320 0.000 0.000 0.227 34 A C 2.136 179.720 177.584 0.000 0.000 1.551 34 A CA 3.237 55.270 52.037 -0.007 0.000 0.769 34 A CB -1.567 17.427 19.000 -0.011 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 0.003 0.000 2.347 35 V HA -0.458 3.662 4.120 0.000 0.000 0.207 35 V C 2.158 178.256 176.094 0.007 0.000 0.887 35 V CA 2.711 65.016 62.300 0.008 0.000 1.023 35 V CB -1.653 30.175 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 0.006 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 1.916 124.738 122.820 0.003 0.000 2.309 37 A HA -0.013 4.307 4.320 0.000 0.000 0.201 37 A C 1.591 179.178 177.584 0.006 0.000 1.388 37 A CA 2.128 54.166 52.037 0.003 0.000 0.882 37 A CB -0.801 18.200 19.000 0.000 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 1.664 179.255 177.584 0.012 0.000 2.355 38 A CA 0.719 52.763 52.037 0.011 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 1.107 120.915 119.800 0.014 0.000 2.062 39 Q HA -0.274 4.066 4.340 0.000 0.000 0.216 39 Q C 1.731 177.739 176.000 0.013 0.000 1.052 39 Q CA 2.494 58.306 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 1.129 nan 8.270 nan 0.000 0.425 40 A N 1.713 124.540 122.820 0.011 0.000 2.865 40 A HA -0.384 3.936 4.320 0.000 0.000 0.734 40 A C 1.288 178.877 177.584 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 -0.127 118.576 118.700 0.006 0.000 2.848 41 N HA -0.190 4.550 4.740 0.000 0.000 0.218 41 N C 1.053 176.566 175.510 0.006 0.000 1.230 41 N CA 1.690 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 -1.006 119.499 120.500 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 -0.195 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 -0.093 120.316 120.400 0.015 0.000 2.918 43 K HA 0.255 4.575 4.320 0.000 0.000 0.318 43 K C 0.239 176.851 176.600 0.020 0.000 0.995 43 K CA -0.343 55.959 56.287 0.024 0.000 1.187 43 K CB 0.472 32.989 32.500 0.028 0.000 1.413 43 K HN -0.066 nan 8.250 nan 0.000 0.556 44 Q N -0.304 119.515 119.800 0.032 0.000 3.249 44 Q HA 0.189 4.529 4.340 0.000 0.000 0.356 44 Q C -1.465 174.532 176.000 -0.005 0.000 0.851 44 Q CA -0.643 55.163 55.803 0.005 0.000 0.846 44 Q CB 1.851 30.604 28.738 0.025 0.000 1.530 44 Q HN 0.673 nan 8.270 nan 0.000 0.443 45 D N -1.845 118.497 120.400 -0.097 0.000 2.677 45 D HA 0.652 5.292 4.640 0.000 0.000 0.298 45 D C -1.426 174.697 176.300 -0.294 0.000 1.250 45 D CA -0.439 53.499 54.000 -0.104 0.000 0.888 45 D CB 1.172 41.901 40.800 -0.120 0.000 1.397 45 D HN 0.457 nan 8.370 nan 0.000 0.461 46 Y N -2.036 118.264 120.300 0.001 0.000 2.891 46 Y HA 0.584 5.134 4.550 0.000 0.000 0.361 46 Y C 0.009 175.908 175.900 -0.001 0.000 1.255 46 Y CA -0.422 57.679 58.100 0.001 0.000 1.103 46 Y CB 1.899 40.361 38.460 0.003 0.000 1.454 46 Y HN 0.895 nan 8.280 nan 0.000 0.449 47 G N 0.290 109.230 108.800 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 -0.351 44.815 45.100 0.110 0.000 0.825 47 G HN 0.984 nan 8.290 nan 0.000 0.484 48 S N -0.180 115.545 115.700 0.041 0.000 2.521 48 S HA 0.566 5.036 4.470 0.000 0.000 0.295 48 S C -0.680 173.926 174.600 0.010 0.000 1.098 48 S CA -0.441 57.773 58.200 0.024 0.000 0.999 48 S CB 2.006 65.208 63.200 0.003 0.000 1.034 48 S HN 0.698 nan 8.310 nan 0.000 0.483 49 D N 1.886 122.299 120.400 0.022 0.000 3.041 49 D HA -0.093 4.547 4.640 0.000 0.000 0.207 49 D C 1.320 177.613 176.300 -0.011 0.000 1.077 49 D CA 1.170 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 2.082 122.243 120.200 -0.066 0.000 2.102 50 E HA -0.116 4.234 4.350 0.000 0.000 0.190 50 E C 1.499 178.032 176.600 -0.111 0.000 0.971 50 E CA 0.461 56.778 56.400 -0.138 0.000 0.821 50 E CB -0.318 29.218 29.700 -0.273 0.000 0.777 50 E HN 0.648 nan 8.360 nan 0.000 0.460 51 Y N 1.970 122.268 120.300 -0.002 0.000 2.062 51 Y HA -0.180 4.370 4.550 0.000 0.000 0.272 51 Y C 2.845 178.740 175.900 -0.007 0.000 1.117 51 Y CA 0.889 58.987 58.100 -0.004 0.000 1.095 51 Y CB -0.615 37.844 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 -0.242 4.078 4.320 0.000 0.000 0.217 52 A C 2.093 179.706 177.584 0.048 0.000 1.251 52 A CA 1.750 53.839 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 -1.046 107.770 108.800 0.027 0.000 2.872 53 G HA2 0.314 4.274 3.960 0.000 0.000 0.246 53 G HA3 0.314 4.274 3.960 0.000 0.000 0.246 53 G C -0.054 174.844 174.900 -0.003 0.000 0.789 53 G CA 0.703 45.803 45.100 -0.002 0.000 1.940 53 G HN 1.247 nan 8.290 nan 0.000 0.573 54 L N -2.088 119.141 121.223 0.010 0.000 2.494 54 L HA -0.056 4.284 4.340 0.000 0.000 0.652 54 L C 0.890 177.787 176.870 0.045 0.000 1.324 54 L CA 0.581 55.428 54.840 0.012 0.000 1.243 54 L CB -2.049 40.007 42.059 -0.004 0.000 2.109 54 L HN 0.576 nan 8.230 nan 0.000 0.836 55 R N -2.424 118.109 120.500 0.056 0.000 2.562 55 R HA 0.426 4.766 4.340 0.000 0.000 0.191 55 R C 0.591 176.927 176.300 0.059 0.000 0.835 55 R CA 0.474 56.633 56.100 0.098 0.000 1.036 55 R CB 0.234 30.591 30.300 0.096 0.000 1.437 55 R HN 0.256 nan 8.270 nan 0.000 0.654 56 T N 0.514 115.085 114.554 0.028 0.000 2.888 56 T HA 0.389 4.739 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 -1.687 60.420 62.100 0.012 0.000 0.938 56 T CB 1.614 70.482 68.868 -0.001 0.000 1.298 56 T HN -0.082 nan 8.240 nan 0.000 0.580 57 P HA 0.399 nan 4.420 nan 0.000 0.200 57 P C -0.287 177.010 177.300 -0.005 0.000 1.204 57 P CA 0.652 63.756 63.100 0.007 0.000 0.886 57 P CB -0.274 31.434 31.700 0.014 0.000 0.718 58 A N -0.755 122.058 122.820 -0.011 0.000 2.430 58 A HA 0.118 4.438 4.320 0.000 0.000 0.685 58 A C -0.409 177.162 177.584 -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 1.822 121.995 120.200 -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 -0.228 0.000 1.004 59 E CA -0.023 56.462 56.400 0.141 0.000 1.256 59 E CB 0.348 30.472 29.700 0.708 0.000 1.193 59 E HN 0.671 nan 8.360 nan 0.000 0.448 60 S N 0.900 116.384 115.700 -0.360 0.000 2.817 60 S HA -0.064 4.406 4.470 0.000 0.000 0.333 60 S C 0.160 174.711 174.600 -0.082 0.000 1.227 60 S CA 0.539 58.483 58.200 -0.426 0.000 1.027 60 S CB -0.110 63.013 63.200 -0.128 0.000 0.732 60 S HN 0.245 nan 8.310 nan 0.000 0.499 61 F N 2.189 122.163 119.950 0.039 0.000 2.405 61 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 61 F C 1.795 177.631 175.800 0.060 0.000 1.121 61 F CA -0.715 57.311 58.000 0.043 0.000 1.112 61 F CB 0.774 39.790 39.000 0.025 0.000 1.126 61 F HN 0.848 nan 8.300 nan 0.000 0.481 62 G N 3.377 112.328 108.800 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 0.097 175.069 174.900 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 -3.727 112.035 115.700 0.103 0.000 2.440 63 S HA 0.414 4.884 4.470 0.000 0.000 0.295 63 S C 0.745 175.376 174.600 0.051 0.000 0.944 63 S CA 0.539 58.787 58.200 0.079 0.000 1.261 63 S CB -0.876 62.361 63.200 0.061 0.000 1.511 63 S HN 2.494 nan 8.310 nan 0.000 0.431 64 G N 1.347 110.170 108.800 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 1.802 46.918 45.100 0.026 0.000 1.062 64 G HN 1.021 nan 8.290 nan 0.000 0.514 65 R N -2.389 118.132 120.500 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 0.035 0.000 0.830 65 R CA 0.591 56.711 56.100 0.033 0.000 1.160 65 R CB 0.275 30.599 30.300 0.040 0.000 1.614 65 R HN 1.311 nan 8.270 nan 0.000 0.596 66 G N 0.703 109.531 108.800 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 -0.391 174.547 174.900 0.063 0.000 0.980 66 G CA -0.369 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 -0.538 175.510 176.000 0.079 0.000 1.041 67 Q CA -0.436 55.441 55.803 0.122 0.000 0.789 67 Q CB 2.118 30.983 28.738 0.212 0.000 2.366 67 Q HN 0.965 nan 8.270 nan 0.000 0.416 68 A N 0.192 123.076 122.820 0.107 0.000 2.547 68 A HA 0.685 5.005 4.320 0.000 0.000 0.298 68 A C -1.724 175.602 177.584 -0.430 0.000 1.062 68 A CA -0.277 51.684 52.037 -0.126 0.000 0.748 68 A CB 0.788 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 0.893 120.786 119.914 -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 2.417 34.237 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 -1.169 176.128 177.300 -0.005 0.000 1.294 81 P CA -0.293 62.794 63.100 -0.021 0.000 0.827 81 P CB 0.907 32.586 31.700 -0.035 0.000 0.992 82 Q N 1.424 121.220 119.800 -0.007 0.000 2.227 82 Q HA 0.117 4.457 4.340 0.000 0.000 0.274 82 Q C -1.102 174.907 176.000 0.015 0.000 0.784 82 Q CA 0.412 56.220 55.803 0.008 0.000 1.176 82 Q CB -2.350 26.402 28.738 0.023 0.000 1.019 82 Q HN 0.415 nan 8.270 nan 0.000 0.756 83 A N -0.260 122.558 122.820 -0.003 0.000 2.709 83 A HA 0.600 4.920 4.320 0.000 0.000 0.212 83 A C 0.192 177.768 177.584 -0.014 0.000 1.280 83 A CA 0.730 52.764 52.037 -0.006 0.000 1.034 83 A CB 0.973 19.959 19.000 -0.022 0.000 1.255 83 A HN 1.574 nan 8.150 nan 0.000 0.547 84 V N -4.043 115.861 119.914 -0.016 0.000 2.584 84 V HA 0.309 4.429 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 -0.064 62.227 62.300 -0.015 0.000 0.823 84 V CB -0.459 31.355 31.823 -0.014 0.000 1.346 84 V HN 0.791 nan 8.190 nan 0.000 0.378 85 K N 0.650 121.041 120.400 -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 58.928 56.287 -0.014 0.000 0.853 85 K CB -2.226 30.268 32.500 -0.010 0.000 1.822 85 K HN 2.361 nan 8.250 nan 0.000 0.547 86 G N -0.473 108.315 108.800 -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 -0.025 174.857 174.900 -0.030 0.000 1.158 86 G CA 0.028 45.115 45.100 -0.021 0.000 0.899 86 G HN 0.326 nan 8.290 nan 0.000 0.502 87 R N -0.244 120.237 120.500 -0.032 0.000 1.180 87 R HA -0.202 4.138 4.340 0.000 0.000 0.007 87 R C 1.374 177.633 176.300 -0.068 0.000 0.962 87 R CA 0.993 57.066 56.100 -0.045 0.000 1.987 87 R CB -1.760 28.511 30.300 -0.048 0.000 0.113 87 R HN 1.236 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 0.500 174.912 174.600 -0.312 0.000 1.865 88 S CA 1.032 59.139 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 0.558 123.131 122.820 -0.411 0.000 4.328 89 A HA 0.319 4.639 4.320 0.000 0.000 0.162 89 A C 0.127 176.982 177.584 -1.215 0.000 1.305 89 A CA 1.165 52.744 52.037 -0.764 0.000 1.743 89 A CB -1.814 16.615 19.000 -0.952 0.000 0.558 89 A HN 2.559 nan 8.150 nan 0.000 0.613 90 H N -3.637 115.434 119.070 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 -0.407 55.642 56.048 0.002 0.000 1.433 90 H CB -2.698 27.065 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 63.010 63.100 0.022 0.000 0.836 91 P CB -0.028 31.660 31.700 -0.020 0.000 2.095 92 P HA 0.085 nan 4.420 nan 0.000 0.255 92 P C -0.052 177.281 177.300 0.055 0.000 1.248 92 P CA 0.185 63.326 63.100 0.067 0.000 0.807 92 P CB -0.100 31.655 31.700 0.091 0.000 1.150 93 K N 0.951 121.372 120.400 0.035 0.000 4.792 93 K HA -0.203 4.117 4.320 0.000 0.000 0.263 93 K C 1.412 178.020 176.600 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 1.376 115.934 114.554 0.006 0.000 2.624 94 T HA -0.262 4.088 4.350 0.000 0.000 0.266 94 T C 0.838 175.520 174.700 -0.030 0.000 1.050 94 T CA 1.939 64.025 62.100 -0.023 0.000 1.163 94 T CB -0.088 68.751 68.868 -0.048 0.000 0.861 94 T HN 0.661 nan 8.240 nan 0.000 0.443 95 E N 1.357 121.541 120.200 -0.026 0.000 2.625 95 E HA -0.075 4.275 4.350 0.000 0.000 0.213 95 E C -0.078 176.514 176.600 -0.014 0.000 1.386 95 E CA 0.265 56.651 56.400 -0.024 0.000 1.145 95 E CB -0.289 29.398 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 -0.836 175.758 176.600 -0.009 0.000 1.092 96 K CA -0.508 55.777 56.287 -0.003 0.000 1.006 96 K CB 0.608 33.114 32.500 0.009 0.000 1.549 96 K HN 0.003 nan 8.250 nan 0.000 0.436 97 D N 3.268 123.662 120.400 -0.009 0.000 2.819 97 D HA -0.121 4.519 4.640 0.000 0.000 0.236 97 D C 0.941 177.238 176.300 -0.006 0.000 1.181 97 D CA 0.521 54.516 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 1.616 122.111 120.500 -0.008 0.000 2.142 98 R HA 0.020 4.360 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 0.015 56.113 56.100 -0.003 0.000 1.055 98 R CB -1.417 28.878 30.300 -0.007 0.000 0.976 98 R HN 0.488 nan 8.270 nan 0.000 0.483 99 S N 1.743 117.440 115.700 -0.005 0.000 4.074 99 S HA -0.156 4.314 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 0.662 58.860 58.200 -0.003 0.000 1.418 99 S CB 0.048 63.245 63.200 -0.005 0.000 0.521 99 S HN 0.412 nan 8.310 nan 0.000 0.319 100 L N -1.373 119.849 121.223 -0.001 0.000 5.239 100 L HA 0.058 4.398 4.340 0.000 0.000 0.548 100 L C -0.947 175.922 176.870 -0.001 0.000 0.736 100 L CA -0.220 54.620 54.840 -0.000 0.000 2.215 100 L CB -0.472 41.588 42.059 0.001 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 1.008 177.307 176.300 -0.002 0.000 1.416 101 D CA 0.956 54.955 54.000 -0.002 0.000 0.858 101 D CB 0.158 40.957 40.800 -0.002 0.000 1.523 101 D HN 0.321 nan 8.370 nan 0.000 0.885 102 L N 2.741 123.963 121.223 -0.002 0.000 2.050 102 L HA -0.170 4.170 4.340 0.000 0.000 0.169 102 L C 0.591 177.459 176.870 -0.004 0.000 0.678 102 L CA 0.823 55.661 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 0.299 nan 8.230 nan 0.000 0.425 103 N N -0.640 118.057 118.700 -0.005 0.000 2.478 103 N HA 0.176 4.916 4.740 0.000 0.000 0.291 103 N C -0.654 174.851 175.510 -0.007 0.000 1.090 103 N CA -0.521 52.526 53.050 -0.006 0.000 0.911 103 N CB 1.213 39.696 38.487 -0.007 0.000 1.546 103 N HN 0.401 nan 8.380 nan 0.000 0.500 104 D N 1.772 122.168 120.400 -0.006 0.000 1.860 104 D HA -0.309 4.331 4.640 0.000 0.000 0.600 104 D C 1.237 177.530 176.300 -0.011 0.000 1.134 104 D CA 1.549 55.545 54.000 -0.007 0.000 1.525 104 D CB -0.076 40.720 40.800 -0.007 0.000 1.724 104 D HN 0.515 nan 8.370 nan 0.000 0.512 105 K N 1.162 121.555 120.400 -0.012 0.000 2.200 105 K HA -0.337 3.983 4.320 0.000 0.000 0.206 105 K C 1.739 178.328 176.600 -0.018 0.000 0.782 105 K CA 2.651 58.928 56.287 -0.015 0.000 1.047 105 K CB -1.085 31.407 32.500 -0.013 0.000 0.989 105 K HN 0.543 nan 8.250 nan 0.000 0.595 106 E N 0.889 121.080 120.200 -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 2.019 58.409 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 0.845 121.336 120.500 -0.015 0.000 2.614 107 R HA -0.302 4.038 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 1.995 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 0.141 119.928 119.800 -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 2.729 58.513 55.803 -0.031 0.000 0.991 108 Q CB -0.715 28.007 28.738 -0.027 0.000 1.027 108 Q HN 0.390 nan 8.270 nan 0.000 0.528 109 L N -0.545 120.652 121.223 -0.044 0.000 2.056 109 L HA -0.410 3.930 4.340 0.000 0.000 0.237 109 L C 2.321 179.151 176.870 -0.066 0.000 1.106 109 L CA 1.778 56.586 54.840 -0.053 0.000 0.829 109 L CB -0.927 41.109 42.059 -0.040 0.000 0.924 109 L HN 0.547 nan 8.230 nan 0.000 0.447 110 A N -0.366 122.424 122.820 -0.051 0.000 1.953 110 A HA -0.290 4.030 4.320 0.000 0.000 0.212 110 A C 2.041 179.581 177.584 -0.074 0.000 1.250 110 A CA 2.965 54.971 52.037 -0.051 0.000 0.726 110 A CB -1.315 17.666 19.000 -0.031 0.000 0.837 110 A HN 0.294 nan 8.150 nan 0.000 0.481 111 V N 0.426 120.305 119.914 -0.058 0.000 2.310 111 V HA -0.463 3.657 4.120 0.000 0.000 0.254 111 V C 2.109 178.112 176.094 -0.151 0.000 1.078 111 V CA 2.776 65.034 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 0.704 nan 8.190 nan 0.000 0.469 112 R N -0.027 120.366 120.500 -0.178 0.000 1.316 112 R HA -0.201 4.139 4.340 0.000 0.000 0.055 112 R C 2.227 178.344 176.300 -0.306 0.000 0.424 112 R CA 1.217 57.147 56.100 -0.284 0.000 2.103 112 R CB -1.113 29.070 30.300 -0.195 0.000 0.462 112 R HN 0.481 nan 8.270 nan 0.000 0.779 113 S N 0.018 115.570 115.700 -0.248 0.000 2.724 113 S HA -0.387 4.083 4.470 0.000 0.000 0.348 113 S C 1.767 176.259 174.600 -0.181 0.000 1.374 113 S CA 2.414 60.503 58.200 -0.185 0.000 1.101 113 S CB -0.767 62.370 63.200 -0.105 0.000 1.222 113 S HN 0.647 nan 8.310 nan 0.000 0.442 114 A N 2.504 125.236 122.820 -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 2.194 54.173 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 0.600 nan 8.150 nan 0.000 0.491 115 L N -1.162 119.942 121.223 -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 -0.039 0.000 1.103 115 L CA 2.881 57.627 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 -0.357 122.087 122.820 -0.627 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 0.148 0.000 1.324 116 A CA 3.380 55.360 52.037 -0.095 0.000 0.686 116 A CB -1.054 17.847 19.000 -0.164 0.000 0.837 116 A HN 0.589 nan 8.150 nan 0.000 0.481 117 A N -0.929 121.926 122.820 0.059 0.000 1.908 117 A HA -0.143 4.177 4.320 0.000 0.000 0.218 117 A C 2.465 180.133 177.584 0.141 0.000 1.181 117 A CA 3.021 55.107 52.037 0.082 0.000 0.627 117 A CB -1.670 17.357 19.000 0.046 0.000 0.818 117 A HN 1.070 nan 8.150 nan 0.000 0.445 118 T N -1.192 113.493 114.554 0.217 0.000 2.607 118 T HA -0.148 4.202 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 2.472 64.712 62.100 0.234 0.000 1.162 118 T CB -1.182 67.890 68.868 0.340 0.000 0.863 118 T HN 0.920 nan 8.240 nan 0.000 0.424 119 A N 2.483 125.439 122.820 0.227 0.000 1.879 119 A HA -0.180 4.140 4.320 0.000 0.000 0.222 119 A C 1.008 178.633 177.584 0.069 0.000 1.368 119 A CA 2.175 54.260 52.037 0.080 0.000 0.707 119 A CB -1.563 17.522 19.000 0.141 0.000 0.846 119 A HN 0.841 nan 8.150 nan 0.000 0.468 139 V N -0.454 119.685 119.914 0.374 0.000 2.877 139 V HA -0.088 4.032 4.120 0.000 0.000 0.419 139 V C -0.566 173.151 176.094 -3.962 0.000 0.682 139 V CA -0.211 61.886 62.300 -0.339 0.000 1.948 139 V CB -0.154 31.820 31.823 0.252 0.000 2.451 139 V HN 0.209 nan 8.190 nan 0.000 0.483 140 V N 5.714 124.495 119.914 -1.887 0.000 2.284 140 V HA 0.423 4.543 4.120 0.000 0.000 0.274 140 V C 0.782 176.638 176.094 -0.395 0.000 1.023 140 V CA 0.186 61.654 62.300 -1.387 0.000 0.808 140 V CB 1.968 33.604 31.823 -0.313 0.000 1.035 140 V HN 1.203 nan 8.190 nan 0.000 0.445 141 S N 2.191 117.853 115.700 -0.064 0.000 2.702 141 S HA -0.086 4.384 4.470 0.000 0.000 0.314 141 S C 1.031 175.733 174.600 0.170 0.000 1.244 141 S CA -0.103 58.176 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 2.818 123.249 120.400 0.052 0.000 2.154 142 D HA -0.176 4.464 4.640 0.000 0.000 0.190 142 D C 1.184 177.514 176.300 0.051 0.000 1.003 142 D CA 2.024 56.055 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 -0.902 119.476 120.400 -0.037 0.000 2.311 143 D HA -0.217 4.423 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 0.658 54.578 54.000 -0.134 0.000 0.910 143 D CB -0.540 40.113 40.800 -0.245 0.000 0.900 143 D HN 0.386 nan 8.370 nan 0.000 0.463 144 F N 0.492 120.466 119.950 0.039 0.000 2.206 144 F HA -0.010 4.517 4.527 0.000 0.000 0.298 144 F C 1.995 177.821 175.800 0.044 0.000 1.090 144 F CA 0.448 58.480 58.000 0.054 0.000 1.323 144 F CB -0.241 38.810 39.000 0.085 0.000 1.028 144 F HN -0.125 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 0.256 176.908 176.600 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 29.462 29.700 0.083 0.000 0.947 145 E HN 0.439 nan 8.360 nan 0.000 0.590 146 D N -1.343 119.116 120.400 0.097 0.000 2.526 146 D HA 0.104 4.744 4.640 0.000 0.000 0.293 146 D C 0.144 176.486 176.300 0.070 0.000 1.081 146 D CA -0.185 53.851 54.000 0.059 0.000 0.924 146 D CB 0.090 40.905 40.800 0.024 0.000 1.498 146 D HN 0.057 nan 8.370 nan 0.000 0.497 147 L N 1.500 122.788 121.223 0.109 0.000 2.605 147 L HA -0.036 4.304 4.340 0.000 0.000 0.296 147 L C 0.665 177.582 176.870 0.079 0.000 1.255 147 L CA 0.227 55.133 54.840 0.110 0.000 0.879 147 L CB 0.611 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 2.582 122.531 119.914 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 -0.122 31.717 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 0.694 177.312 176.600 0.031 0.000 0.933 149 K CA -0.054 56.248 56.287 0.026 0.000 0.820 149 K CB 1.974 34.489 32.500 0.025 0.000 1.330 149 K HN 0.113 nan 8.250 nan 0.000 0.432 150 T N -0.927 113.638 114.554 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 0.729 62.843 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 0.361 120.180 119.800 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 29.378 28.738 0.023 0.000 1.139 151 Q HN 0.770 nan 8.270 nan 0.000 0.497 152 E N -0.103 120.127 120.200 0.049 0.000 2.481 152 E HA 0.010 4.360 4.350 0.000 0.000 0.195 152 E C 1.511 178.155 176.600 0.073 0.000 1.047 152 E CA 0.225 56.663 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 0.744 120.699 119.914 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 0.037 0.000 1.036 153 V CA 0.934 63.274 62.300 0.067 0.000 1.044 153 V CB 0.096 31.988 31.823 0.115 0.000 0.688 153 V HN 0.107 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 2.101 178.204 176.094 0.014 0.000 1.099 154 V CA 2.137 64.450 62.300 0.021 0.000 1.115 154 V CB -1.115 30.721 31.823 0.021 0.000 0.686 154 V HN 0.561 nan 8.190 nan 0.000 0.481 155 S N -0.234 115.482 115.700 0.026 0.000 2.702 155 S HA 0.136 4.606 4.470 0.000 0.000 0.166 155 S C 1.523 176.135 174.600 0.021 0.000 1.143 155 S CA 0.298 58.516 58.200 0.030 0.000 1.904 155 S CB -0.294 62.938 63.200 0.054 0.000 0.492 155 S HN 0.342 nan 8.310 nan 0.000 0.431 156 L N 1.830 123.087 121.223 0.056 0.000 2.768 156 L HA -0.262 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 0.576 55.436 54.840 0.033 0.000 0.804 156 L CB -1.592 40.484 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 -0.032 4.308 4.340 0.000 0.000 0.207 157 L C 2.157 178.992 176.870 -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 -0.035 0.000 0.946 157 L HN -0.043 nan 8.230 nan 0.000 0.483 158 E N 1.133 121.312 120.200 -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 -1.050 28.641 29.700 -0.015 0.000 0.774 158 E HN 0.531 nan 8.360 nan 0.000 0.519 159 A N 0.227 123.023 122.820 -0.039 0.000 1.841 159 A HA -0.020 4.300 4.320 0.000 0.000 0.216 159 A C 1.039 178.580 177.584 -0.071 0.000 1.199 159 A CA 1.232 53.244 52.037 -0.042 0.000 0.621 159 A CB 0.055 19.032 19.000 -0.038 0.000 0.835 159 A HN 0.241 nan 8.150 nan 0.000 0.445 160 L N 0.062 121.221 121.223 -0.106 0.000 2.563 160 L HA 0.316 4.656 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 1.281 43.245 42.059 -0.158 0.000 1.159 160 L HN 0.318 nan 8.230 nan 0.000 0.456 161 D N 0.638 120.973 120.400 -0.107 0.000 2.440 161 D HA 0.780 5.420 4.640 0.000 0.000 0.282 161 D C 0.435 176.663 176.300 -0.120 0.000 1.189 161 D CA -0.264 53.672 54.000 -0.106 0.000 1.105 161 D CB 1.960 42.710 40.800 -0.084 0.000 1.173 161 D HN 0.136 nan 8.370 nan 0.000 0.577 162 V N -1.485 118.349 119.914 -0.133 0.000 2.473 162 V HA -0.162 3.958 4.120 0.000 0.000 0.243 162 V C 0.179 176.159 176.094 -0.189 0.000 1.506 162 V CA -0.412 61.753 62.300 -0.225 0.000 2.223 162 V CB -0.531 31.181 31.823 -0.185 0.000 0.744 162 V HN 0.671 nan 8.190 nan 0.000 0.257 163 H N -0.369 118.678 119.070 -0.037 0.000 2.594 163 H HA 0.565 5.121 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 0.804 56.833 56.048 -0.032 0.000 1.228 163 H CB 0.453 30.201 29.762 -0.023 0.000 1.447 163 H HN 0.723 nan 8.280 nan 0.000 0.485 164 A N 1.445 124.307 122.820 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 2.274 54.323 52.037 0.019 0.000 0.624 164 A CB -0.579 18.419 19.000 -0.003 0.000 0.822 164 A HN 0.310 nan 8.150 nan 0.000 0.444 165 D N 0.051 120.419 120.400 -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 1.520 55.465 54.000 -0.092 0.000 0.854 165 D CB -0.462 40.274 40.800 -0.106 0.000 0.936 165 D HN 0.546 nan 8.370 nan 0.000 0.446 166 I N 0.960 121.522 120.570 -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 -0.651 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 0.578 120.969 120.400 -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 1.937 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 2.104 121.955 119.950 -0.164 0.000 2.266 194 F HA 0.649 5.176 4.527 -0.000 0.000 0.287 194 F C 0.793 176.452 175.800 -0.236 0.000 1.255 194 F CA -0.018 57.881 58.000 -0.169 0.000 1.201 194 F CB 0.889 39.830 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 -1.171 61.133 62.300 0.006 0.000 0.720 195 V CB -0.194 31.534 31.823 -0.158 0.000 1.278 195 V HN 0.863 nan 8.190 nan 0.000 0.521 196 T N 1.773 116.373 114.554 0.076 0.000 3.030 196 T HA 0.679 5.029 4.350 0.000 0.000 0.274 196 T C 0.454 175.209 174.700 0.092 0.000 1.187 196 T CA 0.125 62.273 62.100 0.081 0.000 0.949 196 T CB 1.096 70.007 68.868 0.072 0.000 2.268 196 T HN 1.421 nan 8.240 nan 0.000 0.554 197 S N 0.827 116.572 115.700 0.075 0.000 2.293 197 S HA 0.554 5.024 4.470 0.000 0.000 0.154 197 S C -0.469 174.162 174.600 0.052 0.000 1.602 197 S CA -0.521 57.720 58.200 0.069 0.000 1.260 197 S CB 0.547 63.783 63.200 0.060 0.000 1.270 197 S HN 0.782 nan 8.310 nan 0.000 0.416 198 D N 1.484 121.914 120.400 0.051 0.000 1.953 198 D HA -0.181 4.459 4.640 0.000 0.000 0.254 198 D C -0.284 176.035 176.300 0.033 0.000 0.769 198 D CA 1.254 55.276 54.000 0.038 0.000 1.409 198 D CB -1.109 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 1.138 121.357 120.200 0.032 0.000 2.373 199 E HA 0.469 4.819 4.350 0.000 0.000 0.251 199 E C -2.592 174.023 176.600 0.026 0.000 0.923 199 E CA -1.800 54.615 56.400 0.025 0.000 0.798 199 E CB 1.665 31.377 29.700 0.019 0.000 1.303 199 E HN -0.081 nan 8.360 nan 0.000 0.412 200 P HA -0.156 nan 4.420 nan 0.000 0.277 200 P C -0.465 176.845 177.300 0.017 0.000 1.237 200 P CA 0.415 63.525 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 -0.135 115.576 115.700 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 -0.124 58.098 58.200 0.036 0.000 1.097 201 S CB -1.448 61.809 63.200 0.095 0.000 1.350 201 S HN 0.535 nan 8.310 nan 0.000 0.471 202 T N 2.410 116.952 114.554 -0.019 0.000 2.334 202 T HA -0.274 4.076 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 0.655 62.734 62.100 -0.036 0.000 1.218 202 T CB -0.502 68.362 68.868 -0.008 0.000 1.070 202 T HN 0.832 nan 8.240 nan 0.000 0.452 203 A N 0.776 123.556 122.820 -0.066 0.000 1.712 203 A HA -0.330 3.990 4.320 0.000 0.000 0.334 203 A C 2.474 179.973 177.584 -0.141 0.000 4.161 203 A CA 3.779 55.769 52.037 -0.079 0.000 0.905 203 A CB -2.020 16.962 19.000 -0.031 0.000 0.789 203 A HN 2.103 nan 8.150 nan 0.000 0.611 204 A N -1.308 121.443 122.820 -0.114 0.000 2.104 204 A HA -0.254 4.066 4.320 0.000 0.000 0.223 204 A C 2.045 179.164 177.584 -0.776 0.000 1.164 204 A CA 2.017 53.960 52.037 -0.156 0.000 0.659 204 A CB -0.577 18.442 19.000 0.032 0.000 0.808 204 A HN 0.746 nan 8.150 nan 0.000 0.465 205 R N -0.880 119.275 120.500 -0.576 0.000 2.193 205 R HA 0.035 4.375 4.340 0.000 0.000 0.213 205 R C -0.223 175.727 176.300 -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 0.316 118.789 118.700 -0.379 0.000 2.417 206 N HA 0.529 5.269 4.740 0.000 0.000 0.300 206 N C -0.192 175.248 175.510 -0.117 0.000 1.102 206 N CA -0.207 52.722 53.050 -0.202 0.000 0.886 206 N CB 1.894 40.312 38.487 -0.115 0.000 1.203 206 N HN -0.069 nan 8.380 nan 0.000 0.496 207 L N -1.041 120.159 121.223 -0.038 0.000 2.325 207 L HA 0.179 4.519 4.340 0.000 0.000 0.322 207 L C -0.831 176.068 176.870 0.048 0.000 0.616 207 L CA -0.845 54.015 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 0.729 5.049 4.320 0.000 0.000 0.306 208 A C 0.538 178.172 177.584 0.082 0.000 1.192 208 A CA 0.615 52.688 52.037 0.060 0.000 0.994 208 A CB -0.510 18.514 19.000 0.040 0.000 1.107 208 A HN 0.983 nan 8.150 nan 0.000 0.585 209 G N -1.010 107.873 108.800 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 0.534 175.613 174.900 0.299 0.000 0.912 209 G CA 0.607 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 1.182 124.122 122.820 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 -0.102 18.881 19.000 -0.027 0.000 1.177 210 A HN 2.211 nan 8.150 nan 0.000 0.573 211 D N -4.834 115.599 120.400 0.056 0.000 3.302 211 D HA 0.056 4.696 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 1.483 177.602 176.094 0.043 0.000 1.011 212 V CA -0.016 62.304 62.300 0.033 0.000 0.858 212 V CB 0.368 32.164 31.823 -0.045 0.000 1.104 212 V HN 0.949 nan 8.190 nan 0.000 0.456 213 A N 3.060 125.918 122.820 0.064 0.000 2.339 213 A HA 0.589 4.909 4.320 0.000 0.000 0.272 213 A C 0.735 178.371 177.584 0.087 0.000 1.182 213 A CA 0.737 52.824 52.037 0.084 0.000 0.819 213 A CB 0.170 19.249 19.000 0.131 0.000 1.115 213 A HN 0.901 nan 8.150 nan 0.000 0.512 214 T N -4.760 109.856 114.554 0.102 0.000 2.933 214 T HA 0.583 4.933 4.350 0.000 0.000 0.305 214 T C 0.625 175.392 174.700 0.111 0.000 1.092 214 T CA 0.106 62.262 62.100 0.093 0.000 1.008 214 T CB 1.261 70.166 68.868 0.062 0.000 1.102 214 T HN 1.901 nan 8.240 nan 0.000 0.469 215 A N 2.296 125.182 122.820 0.111 0.000 2.195 215 A HA 0.001 4.321 4.320 0.000 0.000 0.225 215 A C 1.218 178.847 177.584 0.074 0.000 1.176 215 A CA 1.760 53.856 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 1.764 nan 8.150 nan 0.000 0.487 216 S N -1.531 114.210 115.700 0.068 0.000 2.647 216 S HA 0.582 5.052 4.470 0.000 0.000 0.300 216 S C -0.667 173.969 174.600 0.060 0.000 1.129 216 S CA -0.261 57.971 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 0.456 nan 8.310 nan 0.000 0.484 217 E N 0.307 120.544 120.200 0.062 0.000 6.605 217 E HA 0.021 4.371 4.350 0.000 0.000 0.187 217 E C -1.449 175.204 176.600 0.088 0.000 1.061 217 E CA 0.005 56.443 56.400 0.062 0.000 1.499 217 E CB -1.419 28.310 29.700 0.048 0.000 0.942 217 E HN 1.018 nan 8.360 nan 0.000 0.316 218 V N 2.075 122.049 119.914 0.101 0.000 5.600 218 V HA -0.011 4.109 4.120 0.000 0.000 0.282 218 V C 0.316 176.503 176.094 0.154 0.000 1.052 218 V CA -0.288 62.099 62.300 0.144 0.000 1.673 218 V CB -0.342 31.610 31.823 0.215 0.000 0.150 218 V HN 0.616 nan 8.190 nan 0.000 0.441 219 N N 0.852 119.614 118.700 0.103 0.000 2.592 219 N HA 0.280 5.020 4.740 0.000 0.000 0.290 219 N C 1.610 177.171 175.510 0.086 0.000 1.364 219 N CA 0.112 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 0.533 nan 8.380 nan 0.000 0.485 220 T N -0.860 113.726 114.554 0.053 0.000 2.668 220 T HA -0.090 4.260 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 1.161 63.291 62.100 0.051 0.000 1.155 220 T CB -0.769 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 1.477 121.701 120.200 0.041 0.000 2.181 221 E HA -0.296 4.054 4.350 0.000 0.000 0.225 221 E C 1.664 178.296 176.600 0.052 0.000 1.073 221 E CA 1.925 58.349 56.400 0.039 0.000 0.916 221 E CB -0.620 29.101 29.700 0.035 0.000 0.793 221 E HN 0.572 nan 8.360 nan 0.000 0.472 222 D N -0.463 119.977 120.400 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 1.846 55.899 54.000 0.088 0.000 1.341 222 D CB -0.325 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 -1.954 119.340 121.223 0.119 0.000 2.253 223 L HA 0.427 4.767 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 1.613 56.517 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 0.149 123.034 122.820 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 -1.076 119.445 120.500 0.036 0.000 3.110 231 R HA 0.520 4.860 4.340 0.000 0.000 0.287 231 R C -1.844 174.478 176.300 0.037 0.000 0.969 231 R CA -1.058 55.062 56.100 0.033 0.000 0.828 231 R CB 0.780 31.105 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 54.098 54.840 0.013 0.000 0.878 232 L CB 2.355 44.414 42.059 0.001 0.000 1.333 232 L HN 1.079 nan 8.230 nan 0.000 0.409 233 T N -0.803 113.735 114.554 -0.028 0.000 2.630 233 T HA 0.807 5.157 4.350 0.000 0.000 0.300 233 T C -0.810 173.812 174.700 -0.130 0.000 1.261 233 T CA -0.398 61.611 62.100 -0.152 0.000 1.060 233 T CB 1.898 70.607 68.868 -0.265 0.000 1.670 233 T HN 0.796 nan 8.240 nan 0.000 0.473 234 V N -1.464 118.238 119.914 -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 -0.515 0.000 1.187 234 V CA -1.323 60.884 62.300 -0.156 0.000 0.999 234 V CB 1.659 33.499 31.823 0.027 0.000 1.049 234 V HN 0.917 nan 8.190 nan 0.000 0.431 235 F N 1.227 121.173 119.950 -0.006 0.000 2.562 235 F HA 0.653 5.180 4.527 0.000 0.000 0.319 235 F C 0.638 176.383 175.800 -0.093 0.000 1.154 235 F CA -0.344 57.639 58.000 -0.028 0.000 0.931 235 F CB 2.174 41.162 39.000 -0.020 0.000 1.198 235 F HN 0.826 nan 8.300 nan 0.000 0.444 236 T N 0.281 114.891 114.554 0.094 0.000 2.853 236 T HA 0.134 4.484 4.350 0.000 0.000 0.298 236 T C 0.992 175.718 174.700 0.043 0.000 0.978 236 T CA -0.253 61.872 62.100 0.041 0.000 1.152 236 T CB 0.596 69.506 68.868 0.070 0.000 0.914 236 T HN 0.778 nan 8.240 nan 0.000 0.539 237 E N 2.903 123.096 120.200 -0.011 0.000 2.358 237 E HA -0.334 4.016 4.350 0.000 0.000 0.250 237 E C 2.272 178.884 176.600 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 0.688 116.403 115.700 0.026 0.000 2.508 238 S HA -0.375 4.095 4.470 0.000 0.000 0.276 238 S C 1.728 176.360 174.600 0.052 0.000 1.154 238 S CA 1.466 59.687 58.200 0.035 0.000 1.079 238 S CB -0.669 62.555 63.200 0.040 0.000 0.922 238 S HN 0.534 nan 8.310 nan 0.000 0.469 239 A N 1.596 124.464 122.820 0.080 0.000 1.844 239 A HA -0.084 4.236 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 1.682 53.799 52.037 0.134 0.000 0.644 239 A CB -1.107 18.047 19.000 0.257 0.000 0.850 239 A HN 0.469 nan 8.150 nan 0.000 0.456 240 L N -0.139 121.089 121.223 0.007 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 0.331 55.148 54.840 -0.037 0.000 0.848 240 L CB -0.628 41.397 42.059 -0.056 0.000 1.020 240 L HN 0.550 nan 8.230 nan 0.000 0.464 241 A N -0.580 122.249 122.820 0.015 0.000 2.178 241 A HA -0.026 4.294 4.320 0.000 0.000 0.211 241 A C 1.930 179.526 177.584 0.020 0.000 1.157 241 A CA 0.432 52.480 52.037 0.019 0.000 0.780 241 A CB 0.046 19.062 19.000 0.028 0.000 0.828 241 A HN 0.477 nan 8.150 nan 0.000 0.476 242 E N -0.408 119.804 120.200 0.020 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 0.720 57.130 56.400 0.018 0.000 0.851 242 E CB -0.521 29.197 29.700 0.029 0.000 0.804 242 E HN 0.202 nan 8.360 nan 0.000 0.477 243 V N 2.076 121.991 119.914 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 64.476 62.300 0.024 0.000 1.030 243 V CB -1.105 30.741 31.823 0.037 0.000 0.643 243 V HN 0.426 nan 8.190 nan 0.000 0.445 244 A N 0.242 123.068 122.820 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 2.335 54.377 52.037 0.007 0.000 0.637 244 A CB -0.764 18.240 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 1.188 57.589 56.400 0.001 0.000 0.829 245 E CB -0.321 29.382 29.700 0.005 0.000 0.744 245 E HN 0.725 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 -0.021 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535