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 2b9p_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 1.973 122.173 120.200 -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 0.503 56.904 56.400 0.001 0.000 0.945 2 E CB -1.014 28.688 29.700 0.004 0.000 1.015 2 E HN 0.505 nan 8.360 nan 0.000 0.398 3 A N 2.548 125.363 122.820 -0.009 0.000 3.030 3 A HA 0.041 4.362 4.320 0.000 0.000 0.273 3 A C 0.816 178.409 177.584 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 18.301 19.000 -0.028 0.000 1.048 3 A HN 0.317 nan 8.150 nan 0.000 0.612 4 T N -0.151 114.428 114.554 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 69.095 68.868 0.079 0.000 0.966 4 T HN 0.336 nan 8.240 nan 0.000 0.540 5 I N 3.778 124.429 120.570 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 0.796 38.853 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 1.159 177.152 175.900 0.155 0.000 1.363 6 Y CA 0.122 58.315 58.100 0.155 0.000 2.129 6 Y CB -0.235 38.402 38.460 0.294 0.000 1.790 6 Y HN 0.642 nan 8.280 nan 0.000 0.690 12 T N -0.094 114.480 114.554 0.034 0.000 2.946 12 T HA -0.042 4.308 4.350 0.000 0.000 0.271 12 T C 0.594 175.311 174.700 0.028 0.000 1.104 12 T CA 1.204 63.319 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 0.058 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 1.253 177.578 176.300 0.042 0.000 1.237 13 D CA 0.285 54.308 54.000 0.038 0.000 1.042 13 D CB -0.324 40.502 40.800 0.043 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 44.919 45.100 0.032 0.000 1.030 14 G HN 0.397 nan 8.290 nan 0.000 0.520 15 E N -1.732 118.486 120.200 0.030 0.000 2.292 15 E HA 0.462 4.812 4.350 0.000 0.000 0.272 15 E C -0.980 175.630 176.600 0.016 0.000 0.881 15 E CA -0.705 55.713 56.400 0.029 0.000 0.754 15 E CB 2.710 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 1.818 121.739 119.914 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 -0.686 61.612 62.300 -0.003 0.000 1.008 16 V CB 1.749 33.562 31.823 -0.017 0.000 1.070 16 V HN 0.762 nan 8.190 nan 0.000 0.457 17 D N 1.541 121.934 120.400 -0.011 0.000 2.312 17 D HA 0.322 4.962 4.640 0.000 0.000 0.248 17 D C -0.467 175.822 176.300 -0.018 0.000 1.086 17 D CA -0.494 53.500 54.000 -0.009 0.000 0.948 17 D CB 0.907 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 0.848 122.064 121.223 -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 -1.852 52.981 54.840 -0.010 0.000 0.815 18 L CB 1.036 43.095 42.059 0.001 0.000 1.162 18 L HN 0.225 nan 8.230 nan 0.000 0.435 19 P HA 0.135 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 -0.428 62.702 63.100 0.050 0.000 0.790 19 P CB 1.161 32.899 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 -1.573 39.241 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 2.101 178.226 176.094 0.051 0.000 0.951 21 V CA 2.365 64.685 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 0.720 120.650 119.950 -0.033 0.000 2.077 22 F HA -0.316 4.211 4.527 -0.000 0.000 0.292 22 F C 2.325 178.113 175.800 -0.020 0.000 1.120 22 F CA 2.468 60.448 58.000 -0.033 0.000 1.246 22 F CB -0.753 38.223 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 1.057 177.696 176.600 0.066 0.000 0.833 23 E CA 2.097 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 -1.449 113.126 114.554 0.034 0.000 0.544 24 T HA -0.228 4.122 4.350 0.000 0.000 0.774 24 T C -1.673 173.034 174.700 0.012 0.000 0.992 24 T CA 1.007 63.114 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 0.710 nan 4.420 nan 0.000 0.186 25 P C 0.039 177.337 177.300 -0.003 0.000 1.117 25 P CA 0.482 63.583 63.100 0.002 0.000 0.832 25 P CB 0.311 32.009 31.700 -0.003 0.000 0.713 26 V N -1.781 118.126 119.914 -0.012 0.000 3.097 26 V HA 0.275 4.395 4.120 0.000 0.000 0.263 26 V C -1.217 174.866 176.094 -0.018 0.000 1.857 26 V CA -0.801 61.489 62.300 -0.016 0.000 0.960 26 V CB 2.057 33.878 31.823 -0.004 0.000 1.360 26 V HN 0.180 nan 8.190 nan 0.000 0.456 27 R N 0.400 120.887 120.500 -0.021 0.000 2.568 27 R HA 0.279 4.619 4.340 0.000 0.000 0.232 27 R C 0.927 177.217 176.300 -0.016 0.000 1.412 27 R CA 0.214 56.303 56.100 -0.019 0.000 1.492 27 R CB 1.093 31.378 30.300 -0.025 0.000 1.441 27 R HN 0.743 nan 8.270 nan 0.000 0.768 28 S N 0.992 116.686 115.700 -0.010 0.000 2.425 28 S HA -0.323 4.147 4.470 0.000 0.000 0.256 28 S C 1.418 176.013 174.600 -0.008 0.000 1.101 28 S CA 2.017 60.213 58.200 -0.007 0.000 1.188 28 S CB -0.154 63.044 63.200 -0.003 0.000 1.085 28 S HN 0.482 nan 8.310 nan 0.000 0.439 29 D N 1.321 121.717 120.400 -0.008 0.000 2.380 29 D HA -0.163 4.477 4.640 0.000 0.000 0.198 29 D C 2.047 178.342 176.300 -0.009 0.000 1.027 29 D CA 1.613 55.608 54.000 -0.007 0.000 0.880 29 D CB -0.759 40.036 40.800 -0.008 0.000 1.064 29 D HN 0.316 nan 8.370 nan 0.000 0.465 30 L N 0.592 121.807 121.223 -0.013 0.000 2.011 30 L HA -0.261 4.079 4.340 0.000 0.000 0.225 30 L C 2.314 179.175 176.870 -0.015 0.000 1.084 30 L CA 1.056 55.887 54.840 -0.016 0.000 0.791 30 L CB -1.033 41.012 42.059 -0.022 0.000 0.898 30 L HN 0.202 nan 8.230 nan 0.000 0.440 31 I N -0.214 120.346 120.570 -0.017 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 63.006 61.300 -0.013 0.000 0.373 31 I CB -1.648 36.348 38.000 -0.008 0.000 0.405 31 I HN 0.414 nan 8.210 nan 0.000 0.182 32 G N 0.182 108.980 108.800 -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 1.357 176.256 174.900 -0.001 0.000 1.228 32 G CA 1.992 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 0.431 120.829 120.400 -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 -0.004 0.000 1.004 33 K CA 2.072 58.356 56.287 -0.004 0.000 0.991 33 K CB -1.026 31.469 32.500 -0.007 0.000 0.773 33 K HN 0.432 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 0.001 0.000 1.551 34 A CA 3.237 55.270 52.037 -0.006 0.000 0.769 34 A CB -1.566 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 0.418 120.334 119.914 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 2.713 65.018 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 1.256 121.760 120.500 0.007 0.000 2.949 36 R HA -0.393 3.947 4.340 0.000 0.000 0.528 36 R C 1.876 178.180 176.300 0.006 0.000 0.725 36 R CA 2.375 58.478 56.100 0.006 0.000 0.551 36 R CB -2.387 27.915 30.300 0.003 0.000 0.606 36 R HN 1.370 nan 8.270 nan 0.000 0.279 37 A N 1.919 124.741 122.820 0.004 0.000 2.309 37 A HA -0.012 4.308 4.320 0.000 0.000 0.201 37 A C 1.591 179.179 177.584 0.006 0.000 1.388 37 A CA 2.128 54.167 52.037 0.003 0.000 0.882 37 A CB -0.800 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 -1.512 121.313 122.820 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 0.013 0.000 2.355 38 A CA 0.719 52.763 52.037 0.012 0.000 1.493 38 A CB -0.573 18.436 19.000 0.014 0.000 1.143 38 A HN 0.394 nan 8.150 nan 0.000 0.452 39 Q N 1.108 120.916 119.800 0.014 0.000 2.062 39 Q HA -0.274 4.066 4.340 0.000 0.000 0.216 39 Q C 1.732 177.740 176.000 0.014 0.000 1.052 39 Q CA 2.494 58.306 55.803 0.015 0.000 0.910 39 Q CB -2.092 26.656 28.738 0.015 0.000 1.043 39 Q HN 1.127 nan 8.270 nan 0.000 0.425 40 A N 1.714 124.541 122.820 0.012 0.000 2.865 40 A HA -0.384 3.936 4.320 0.000 0.000 0.734 40 A C 1.288 178.877 177.584 0.008 0.000 0.617 40 A CA 1.982 54.025 52.037 0.009 0.000 2.539 40 A CB -1.503 17.501 19.000 0.007 0.000 1.264 40 A HN 0.676 nan 8.150 nan 0.000 0.782 41 N N -0.129 118.575 118.700 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 1.690 54.742 53.050 0.004 0.000 0.998 41 N CB -0.555 37.935 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 -0.195 55.911 56.100 0.011 0.000 1.146 42 R CB 0.656 30.964 30.300 0.014 0.000 1.541 42 R HN 0.096 nan 8.270 nan 0.000 0.525 43 K N -0.092 120.317 120.400 0.016 0.000 2.918 43 K HA 0.255 4.575 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 -0.342 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 0.188 4.528 4.340 0.000 0.000 0.356 44 Q C -1.466 174.531 176.000 -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 -1.844 118.498 120.400 -0.098 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 -0.295 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 0.457 nan 8.370 nan 0.000 0.461 46 Y N -2.035 118.266 120.300 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 -0.421 57.679 58.100 0.001 0.000 1.103 46 Y CB 1.900 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 -1.804 173.148 174.900 0.086 0.000 1.303 47 G CA -0.351 44.815 45.100 0.111 0.000 0.825 47 G HN 0.983 nan 8.290 nan 0.000 0.484 48 S N -0.179 115.545 115.700 0.041 0.000 2.521 48 S HA 0.566 5.036 4.470 0.000 0.000 0.295 48 S C -0.678 173.928 174.600 0.010 0.000 1.098 48 S CA -0.440 57.775 58.200 0.024 0.000 0.999 48 S CB 2.004 65.206 63.200 0.003 0.000 1.034 48 S HN 0.698 nan 8.310 nan 0.000 0.483 49 D N 1.889 122.302 120.400 0.022 0.000 3.041 49 D HA -0.093 4.547 4.640 0.000 0.000 0.207 49 D C 1.319 177.613 176.300 -0.011 0.000 1.077 49 D CA 1.171 55.187 54.000 0.026 0.000 0.782 49 D CB 0.581 41.418 40.800 0.061 0.000 1.169 49 D HN 0.823 nan 8.370 nan 0.000 0.517 50 E N 2.086 122.246 120.200 -0.066 0.000 2.102 50 E HA -0.116 4.234 4.350 0.000 0.000 0.190 50 E C 1.497 178.030 176.600 -0.111 0.000 0.971 50 E CA 0.462 56.779 56.400 -0.138 0.000 0.821 50 E CB -0.318 29.219 29.700 -0.273 0.000 0.777 50 E HN 0.648 nan 8.360 nan 0.000 0.460 51 Y N 1.969 122.267 120.300 -0.002 0.000 2.062 51 Y HA -0.179 4.371 4.550 0.000 0.000 0.272 51 Y C 2.844 178.740 175.900 -0.007 0.000 1.117 51 Y CA 0.888 58.985 58.100 -0.004 0.000 1.095 51 Y CB -0.616 37.843 38.460 -0.002 0.000 0.985 51 Y HN 0.135 nan 8.280 nan 0.000 0.479 52 A N 0.800 123.733 122.820 0.188 0.000 1.862 52 A HA -0.243 4.077 4.320 0.000 0.000 0.217 52 A C 2.093 179.706 177.584 0.048 0.000 1.251 52 A CA 1.752 53.841 52.037 0.086 0.000 0.673 52 A CB -1.815 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 0.315 4.275 3.960 0.000 0.000 0.246 53 G HA3 0.315 4.275 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 45.802 45.100 -0.002 0.000 1.940 53 G HN 1.248 nan 8.290 nan 0.000 0.573 54 L N -2.086 119.143 121.223 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 0.582 55.429 54.840 0.012 0.000 1.243 54 L CB -2.051 40.006 42.059 -0.004 0.000 2.109 54 L HN 0.576 nan 8.230 nan 0.000 0.836 55 R N -2.426 118.108 120.500 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 0.234 30.592 30.300 0.096 0.000 1.437 55 R HN 0.257 nan 8.270 nan 0.000 0.654 56 T N 0.510 115.081 114.554 0.028 0.000 2.888 56 T HA 0.389 4.739 4.350 0.000 0.000 0.283 56 T C -2.035 172.670 174.700 0.008 0.000 1.013 56 T CA -1.689 60.419 62.100 0.012 0.000 0.938 56 T CB 1.617 70.485 68.868 -0.001 0.000 1.298 56 T HN -0.083 nan 8.240 nan 0.000 0.580 57 P HA 0.398 nan 4.420 nan 0.000 0.200 57 P C -0.284 177.013 177.300 -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 -0.408 177.164 177.584 -0.021 0.000 0.138 58 A CA -0.468 51.539 52.037 -0.051 0.000 0.035 58 A CB -1.459 17.501 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 0.099 176.562 176.600 -0.227 0.000 1.004 59 E CA -0.022 56.463 56.400 0.142 0.000 1.256 59 E CB 0.347 30.472 29.700 0.709 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 0.161 174.711 174.600 -0.083 0.000 1.227 60 S CA 0.538 58.482 58.200 -0.427 0.000 1.027 60 S CB -0.110 63.013 63.200 -0.129 0.000 0.732 60 S HN 0.245 nan 8.310 nan 0.000 0.499 61 F N 2.192 122.165 119.950 0.039 0.000 2.405 61 F HA 0.363 4.890 4.527 -0.000 0.000 0.355 61 F C 1.796 177.631 175.800 0.060 0.000 1.121 61 F CA -0.715 57.311 58.000 0.043 0.000 1.112 61 F CB 0.770 39.785 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 0.099 175.071 174.900 0.120 0.000 0.909 62 G CA 1.201 46.382 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 0.413 4.883 4.470 0.000 0.000 0.295 63 S C 0.745 175.376 174.600 0.052 0.000 0.944 63 S CA 0.539 58.786 58.200 0.079 0.000 1.261 63 S CB -0.880 62.357 63.200 0.062 0.000 1.511 63 S HN 2.493 nan 8.310 nan 0.000 0.431 64 G N 1.348 110.171 108.800 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 46.920 45.100 0.026 0.000 1.062 64 G HN 1.021 nan 8.290 nan 0.000 0.514 65 R N -2.386 118.135 120.500 0.035 0.000 2.871 65 R HA 0.471 4.811 4.340 0.000 0.000 0.176 65 R C 1.453 177.775 176.300 0.036 0.000 0.830 65 R CA 0.591 56.711 56.100 0.033 0.000 1.160 65 R CB 0.275 30.599 30.300 0.040 0.000 1.614 65 R HN 1.312 nan 8.270 nan 0.000 0.596 66 G N 0.704 109.531 108.800 0.046 0.000 2.789 66 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 66 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 66 G C -0.390 174.547 174.900 0.063 0.000 0.980 66 G CA -0.368 44.759 45.100 0.044 0.000 0.848 66 G HN 0.206 nan 8.290 nan 0.000 0.591 67 Q N -0.848 119.003 119.800 0.085 0.000 3.321 67 Q HA 0.885 5.225 4.340 0.000 0.000 0.257 67 Q C -0.536 175.512 176.000 0.079 0.000 1.041 67 Q CA -0.435 55.441 55.803 0.122 0.000 0.789 67 Q CB 2.117 30.982 28.738 0.212 0.000 2.366 67 Q HN 0.966 nan 8.270 nan 0.000 0.416 68 A N 0.191 123.075 122.820 0.107 0.000 2.547 68 A HA 0.684 5.004 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 19.635 19.000 -0.253 0.000 1.288 68 A HN 0.824 nan 8.150 nan 0.000 0.396 80 V N 0.891 120.785 119.914 -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 2.419 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 -1.167 176.130 177.300 -0.005 0.000 1.294 81 P CA -0.291 62.796 63.100 -0.021 0.000 0.827 81 P CB 0.905 32.584 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 -1.101 174.908 176.000 0.015 0.000 0.784 82 Q CA 0.412 56.220 55.803 0.008 0.000 1.176 82 Q CB -2.349 26.403 28.738 0.023 0.000 1.019 82 Q HN 0.415 nan 8.270 nan 0.000 0.756 83 A N -0.260 122.559 122.820 -0.003 0.000 2.709 83 A HA 0.600 4.920 4.320 0.000 0.000 0.212 83 A C 0.192 177.768 177.584 -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 -0.062 62.229 62.300 -0.015 0.000 0.823 84 V CB -0.460 31.355 31.823 -0.014 0.000 1.346 84 V HN 0.793 nan 8.190 nan 0.000 0.378 85 K N 0.649 121.040 120.400 -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 -2.228 30.266 32.500 -0.010 0.000 1.822 85 K HN 2.363 nan 8.250 nan 0.000 0.547 86 G N -0.466 108.323 108.800 -0.020 0.000 2.437 86 G HA2 0.610 4.570 3.960 0.000 0.000 0.319 86 G HA3 0.610 4.570 3.960 0.000 0.000 0.319 86 G C -0.024 174.858 174.900 -0.030 0.000 1.158 86 G CA 0.029 45.117 45.100 -0.021 0.000 0.899 86 G HN 0.327 nan 8.290 nan 0.000 0.502 87 R N -0.240 120.241 120.500 -0.032 0.000 1.180 87 R HA -0.201 4.139 4.340 0.000 0.000 0.007 87 R C 1.374 177.633 176.300 -0.068 0.000 0.962 87 R CA 0.990 57.063 56.100 -0.045 0.000 1.987 87 R CB -1.759 28.512 30.300 -0.048 0.000 0.113 87 R HN 1.235 nan 8.270 nan 0.000 0.733 88 S N -2.076 113.564 115.700 -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 1.031 59.138 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 2.015 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 0.127 176.981 177.584 -1.217 0.000 1.305 89 A CA 1.165 52.743 52.037 -0.764 0.000 1.743 89 A CB -1.813 16.616 19.000 -0.951 0.000 0.558 89 A HN 2.559 nan 8.150 nan 0.000 0.613 90 H N -3.636 115.435 119.070 0.002 0.000 6.046 90 H HA 0.135 4.691 4.556 0.000 0.000 0.841 90 H C -1.870 173.461 175.328 0.005 0.000 1.941 90 H CA -0.406 55.643 56.048 0.002 0.000 1.433 90 H CB -2.699 27.064 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 0.285 91 P C -1.610 175.721 177.300 0.052 0.000 1.319 91 P CA -0.099 63.014 63.100 0.022 0.000 0.786 91 P CB -0.028 31.660 31.700 -0.020 0.000 1.899 92 P HA 0.085 nan 4.420 nan 0.000 0.255 92 P C -0.051 177.282 177.300 0.055 0.000 1.248 92 P CA 0.184 63.325 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 0.953 121.374 120.400 0.035 0.000 4.792 93 K HA -0.203 4.117 4.320 0.000 0.000 0.263 93 K C 1.413 178.020 176.600 0.012 0.000 0.667 93 K CA 0.575 56.873 56.287 0.018 0.000 0.650 93 K CB -0.917 31.595 32.500 0.020 0.000 2.199 93 K HN 0.186 nan 8.250 nan 0.000 0.371 94 T N 1.377 115.935 114.554 0.006 0.000 2.624 94 T HA -0.263 4.087 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 1.937 64.023 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 0.660 nan 8.240 nan 0.000 0.443 95 E N 1.361 121.545 120.200 -0.026 0.000 2.625 95 E HA -0.074 4.276 4.350 0.000 0.000 0.213 95 E C -0.080 176.511 176.600 -0.014 0.000 1.386 95 E CA 0.264 56.650 56.400 -0.024 0.000 1.145 95 E CB -0.289 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 2.010 122.402 120.400 -0.013 0.000 2.290 96 K HA 0.078 4.398 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 0.942 177.238 176.300 -0.006 0.000 1.181 97 D CA 0.519 54.514 54.000 -0.009 0.000 0.855 97 D CB 0.607 41.403 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 1.462 177.761 176.300 -0.002 0.000 1.059 98 R CA 0.014 56.112 56.100 -0.003 0.000 1.055 98 R CB -1.418 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 1.742 117.439 115.700 -0.005 0.000 4.074 99 S HA -0.157 4.313 4.470 0.000 0.000 0.298 99 S C 1.009 175.609 174.600 -0.001 0.000 1.702 99 S CA 0.662 58.861 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 0.413 nan 8.310 nan 0.000 0.319 100 L N -1.372 119.850 121.223 -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 -0.471 41.589 42.059 0.002 0.000 1.672 100 L HN 0.661 nan 8.230 nan 0.000 0.538 101 D N 2.586 122.986 120.400 -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 54.956 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 2.719 123.941 121.223 -0.001 0.000 2.050 102 L HA -0.170 4.170 4.340 0.000 0.000 0.169 102 L C 0.613 177.481 176.870 -0.004 0.000 0.678 102 L CA 0.826 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 0.303 nan 8.230 nan 0.000 0.425 103 N N -0.821 117.876 118.700 -0.005 0.000 2.425 103 N HA 0.181 4.921 4.740 0.000 0.000 0.289 103 N C -0.674 174.832 175.510 -0.007 0.000 1.074 103 N CA -0.544 52.502 53.050 -0.006 0.000 0.905 103 N CB 1.280 39.763 38.487 -0.007 0.000 1.586 103 N HN 0.396 nan 8.380 nan 0.000 0.490 104 D N 1.722 122.119 120.400 -0.006 0.000 1.526 104 D HA -0.287 4.353 4.640 0.000 0.000 0.561 104 D C 1.210 177.504 176.300 -0.011 0.000 1.450 104 D CA 1.506 55.502 54.000 -0.007 0.000 1.448 104 D CB -0.075 40.721 40.800 -0.007 0.000 2.290 104 D HN 0.520 nan 8.370 nan 0.000 0.686 105 K N 1.127 121.520 120.400 -0.012 0.000 2.200 105 K HA -0.337 3.983 4.320 0.000 0.000 0.206 105 K C 1.730 178.319 176.600 -0.018 0.000 0.782 105 K CA 2.628 58.906 56.287 -0.015 0.000 1.047 105 K CB -1.091 31.401 32.500 -0.013 0.000 0.989 105 K HN 0.528 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 1.849 178.438 176.600 -0.019 0.000 1.019 106 E CA 2.019 58.410 56.400 -0.016 0.000 0.941 106 E CB -0.392 29.301 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 -0.303 4.037 4.340 0.000 0.000 0.156 107 R C 2.255 178.542 176.300 -0.023 0.000 0.617 107 R CA 1.995 58.086 56.100 -0.015 0.000 1.079 107 R CB -1.175 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 -0.544 120.653 121.223 -0.044 0.000 2.056 109 L HA -0.409 3.931 4.340 0.000 0.000 0.237 109 L C 2.321 179.151 176.870 -0.066 0.000 1.106 109 L CA 1.776 56.584 54.840 -0.053 0.000 0.829 109 L CB -0.925 41.110 42.059 -0.040 0.000 0.924 109 L HN 0.546 nan 8.230 nan 0.000 0.447 110 A N -0.364 122.425 122.820 -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 2.961 54.967 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 0.426 120.306 119.914 -0.058 0.000 2.310 111 V HA -0.463 3.657 4.120 0.000 0.000 0.254 111 V C 2.109 178.113 176.094 -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 0.703 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 -0.306 0.000 0.424 112 R CA 1.217 57.146 56.100 -0.284 0.000 2.103 112 R CB -1.112 29.071 30.300 -0.195 0.000 0.462 112 R HN 0.481 nan 8.270 nan 0.000 0.779 113 S N 0.017 115.569 115.700 -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 2.415 60.504 58.200 -0.185 0.000 1.101 113 S CB -0.768 62.369 63.200 -0.105 0.000 1.222 113 S HN 0.647 nan 8.310 nan 0.000 0.442 114 A N 2.505 125.237 122.820 -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 -0.074 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 -0.038 0.000 1.103 115 L CA 2.881 57.626 54.840 -0.158 0.000 0.824 115 L CB -2.005 39.620 42.059 -0.723 0.000 0.919 115 L HN 0.675 nan 8.230 nan 0.000 0.447 116 A N -0.355 122.089 122.820 -0.626 0.000 1.935 116 A HA -0.375 3.945 4.320 0.000 0.000 0.224 116 A C 2.478 180.151 177.584 0.149 0.000 1.324 116 A CA 3.379 55.359 52.037 -0.095 0.000 0.686 116 A CB -1.054 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 0.060 0.000 1.908 117 A HA -0.144 4.176 4.320 0.000 0.000 0.218 117 A C 2.466 180.134 177.584 0.141 0.000 1.181 117 A CA 3.025 55.111 52.037 0.082 0.000 0.627 117 A CB -1.671 17.356 19.000 0.046 0.000 0.818 117 A HN 1.070 nan 8.150 nan 0.000 0.445 118 T N -1.196 113.488 114.554 0.217 0.000 2.607 118 T HA -0.147 4.203 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 2.471 64.711 62.100 0.234 0.000 1.162 118 T CB -1.181 67.891 68.868 0.339 0.000 0.863 118 T HN 0.920 nan 8.240 nan 0.000 0.424 119 A N 2.482 125.438 122.820 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 54.259 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 0.840 nan 8.150 nan 0.000 0.468 139 V N -0.457 119.682 119.914 0.375 0.000 2.877 139 V HA -0.088 4.032 4.120 0.000 0.000 0.419 139 V C -0.566 173.150 176.094 -3.963 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 0.252 0.000 2.451 139 V HN 0.210 nan 8.190 nan 0.000 0.483 140 V N 5.715 124.497 119.914 -1.887 0.000 2.284 140 V HA 0.424 4.544 4.120 0.000 0.000 0.274 140 V C 0.781 176.637 176.094 -0.396 0.000 1.023 140 V CA 0.186 61.652 62.300 -1.389 0.000 0.808 140 V CB 1.971 33.606 31.823 -0.313 0.000 1.035 140 V HN 1.203 nan 8.190 nan 0.000 0.445 141 S N 2.195 117.857 115.700 -0.064 0.000 2.702 141 S HA -0.085 4.385 4.470 0.000 0.000 0.314 141 S C 1.031 175.733 174.600 0.170 0.000 1.244 141 S CA -0.103 58.176 58.200 0.132 0.000 1.058 141 S CB 0.440 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 2.025 56.056 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 -0.903 119.475 120.400 -0.037 0.000 2.311 143 D HA -0.216 4.424 4.640 0.000 0.000 0.204 143 D C 1.830 178.039 176.300 -0.153 0.000 1.000 143 D CA 0.658 54.577 54.000 -0.134 0.000 0.910 143 D CB -0.539 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 0.492 120.466 119.950 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 0.447 58.479 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 -0.125 nan 8.300 nan 0.000 0.492 145 E N 0.432 120.753 120.200 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 0.124 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 -1.342 119.117 120.400 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 53.851 54.000 0.059 0.000 0.924 146 D CB 0.090 40.904 40.800 0.024 0.000 1.498 146 D HN 0.057 nan 8.370 nan 0.000 0.497 147 L N 1.499 122.788 121.223 0.109 0.000 2.605 147 L HA -0.037 4.303 4.340 0.000 0.000 0.296 147 L C 0.664 177.582 176.870 0.079 0.000 1.255 147 L CA 0.227 55.133 54.840 0.110 0.000 0.879 147 L CB 0.610 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 2.581 122.529 119.914 0.057 0.000 3.070 148 V HA 0.222 4.342 4.120 0.000 0.000 0.345 148 V C 0.050 176.161 176.094 0.028 0.000 1.403 148 V CA 0.058 62.380 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 -0.144 120.277 120.400 0.035 0.000 2.557 149 K HA 0.283 4.603 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 0.703 175.423 174.700 0.034 0.000 1.176 150 T CA 0.733 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 1.455 177.478 176.000 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 0.771 nan 8.270 nan 0.000 0.497 152 E N -0.105 120.125 120.200 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 0.226 56.664 56.400 0.064 0.000 0.867 152 E CB 0.595 30.341 29.700 0.076 0.000 0.858 152 E HN -0.022 nan 8.360 nan 0.000 0.513 153 V N 0.744 120.698 119.914 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 0.932 63.272 62.300 0.067 0.000 1.044 153 V CB 0.097 31.989 31.823 0.115 0.000 0.688 153 V HN 0.107 nan 8.190 nan 0.000 0.462 154 V N 0.190 120.125 119.914 0.036 0.000 2.613 154 V HA -0.285 3.835 4.120 0.000 0.000 0.259 154 V C 2.103 178.205 176.094 0.014 0.000 1.099 154 V CA 2.139 64.451 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 -0.233 115.482 115.700 0.026 0.000 2.702 155 S HA 0.135 4.605 4.470 0.000 0.000 0.166 155 S C 1.524 176.136 174.600 0.021 0.000 1.143 155 S CA 0.301 58.519 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 1.826 123.083 121.223 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 -0.062 0.000 1.186 156 L CA 0.576 55.435 54.840 0.033 0.000 0.804 156 L CB -1.591 40.485 42.059 0.028 0.000 0.915 156 L HN 0.454 nan 8.230 nan 0.000 0.451 157 L N -0.995 120.204 121.223 -0.041 0.000 2.035 157 L HA -0.033 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 -0.063 0.000 0.852 157 L CB -0.849 41.189 42.059 -0.035 0.000 0.946 157 L HN -0.043 nan 8.230 nan 0.000 0.483 158 E N 1.131 121.310 120.200 -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 1.345 57.726 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 0.226 123.022 122.820 -0.039 0.000 1.841 159 A HA -0.020 4.300 4.320 0.000 0.000 0.216 159 A C 1.040 178.581 177.584 -0.071 0.000 1.199 159 A CA 1.233 53.245 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 0.061 121.220 121.223 -0.106 0.000 2.563 160 L HA 0.316 4.656 4.340 0.000 0.000 0.259 160 L C -1.324 175.468 176.870 -0.130 0.000 1.034 160 L CA -0.569 54.198 54.840 -0.122 0.000 0.899 160 L CB 1.276 43.240 42.059 -0.158 0.000 1.159 160 L HN 0.318 nan 8.230 nan 0.000 0.456 161 D N 0.631 120.967 120.400 -0.107 0.000 2.440 161 D HA 0.780 5.420 4.640 0.000 0.000 0.282 161 D C 0.437 176.664 176.300 -0.120 0.000 1.189 161 D CA -0.263 53.673 54.000 -0.106 0.000 1.105 161 D CB 1.957 42.707 40.800 -0.084 0.000 1.173 161 D HN 0.135 nan 8.370 nan 0.000 0.577 162 V N -1.486 118.348 119.914 -0.133 0.000 2.473 162 V HA -0.162 3.958 4.120 0.000 0.000 0.243 162 V C 0.180 176.160 176.094 -0.190 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 -0.367 118.680 119.070 -0.037 0.000 2.594 163 H HA 0.565 5.121 4.556 0.000 0.000 0.274 163 H C 1.890 177.196 175.328 -0.037 0.000 0.982 163 H CA 0.805 56.834 56.048 -0.032 0.000 1.228 163 H CB 0.450 30.198 29.762 -0.023 0.000 1.447 163 H HN 0.724 nan 8.280 nan 0.000 0.485 164 A N 1.446 124.308 122.820 0.069 0.000 1.883 164 A HA -0.247 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 0.311 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 1.519 55.464 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 0.959 121.522 120.570 -0.013 0.000 2.576 166 I HA -0.452 3.718 4.170 0.000 0.000 0.221 166 I C 1.736 177.841 176.117 -0.019 0.000 0.924 166 I CA 1.873 63.177 61.300 0.007 0.000 1.228 166 I CB -0.653 37.376 38.000 0.047 0.000 0.939 166 I HN 0.102 nan 8.210 nan 0.000 0.375 167 D N 0.579 120.970 120.400 -0.016 0.000 2.369 167 D HA -0.188 4.452 4.640 0.000 0.000 0.244 167 D C 0.837 177.099 176.300 -0.062 0.000 1.265 167 D CA 1.939 55.924 54.000 -0.025 0.000 1.065 167 D CB -0.472 40.319 40.800 -0.015 0.000 1.689 167 D HN 0.442 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 0.650 5.177 4.527 -0.000 0.000 0.287 194 F C 0.792 176.450 175.800 -0.236 0.000 1.255 194 F CA -0.021 57.877 58.000 -0.169 0.000 1.201 194 F CB 0.892 39.833 39.000 -0.098 0.000 1.450 194 F HN 0.060 nan 8.300 nan 0.000 0.510 195 V N -0.827 119.138 119.914 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 -0.193 31.535 31.823 -0.158 0.000 1.278 195 V HN 0.863 nan 8.190 nan 0.000 0.521 196 T N 1.772 116.371 114.554 0.076 0.000 3.030 196 T HA 0.678 5.028 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 62.273 62.100 0.081 0.000 0.949 196 T CB 1.093 70.004 68.868 0.072 0.000 2.268 196 T HN 1.421 nan 8.240 nan 0.000 0.554 197 S N 0.825 116.570 115.700 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 0.549 63.785 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 1.256 55.279 54.000 0.038 0.000 1.409 198 D CB -1.110 39.709 40.800 0.031 0.000 1.414 198 D HN 0.696 nan 8.370 nan 0.000 0.748 199 E N 1.135 121.354 120.200 0.032 0.000 2.373 199 E HA 0.469 4.819 4.350 0.000 0.000 0.251 199 E C -2.592 174.024 176.600 0.026 0.000 0.923 199 E CA -1.801 54.614 56.400 0.025 0.000 0.798 199 E CB 1.668 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 -0.156 nan 4.420 nan 0.000 0.277 200 P C -0.465 176.846 177.300 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 -0.140 115.571 115.700 0.018 0.000 3.811 201 S HA 0.096 4.566 4.470 0.000 0.000 0.205 201 S C 0.212 174.805 174.600 -0.012 0.000 1.445 201 S CA -0.124 58.098 58.200 0.036 0.000 1.097 201 S CB -1.449 61.808 63.200 0.095 0.000 1.350 201 S HN 0.535 nan 8.310 nan 0.000 0.471 202 T N 2.408 116.951 114.554 -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 0.654 62.733 62.100 -0.036 0.000 1.218 202 T CB -0.502 68.361 68.868 -0.008 0.000 1.070 202 T HN 0.832 nan 8.240 nan 0.000 0.452 203 A N 0.775 123.556 122.820 -0.066 0.000 1.712 203 A HA -0.329 3.991 4.320 0.000 0.000 0.334 203 A C 2.474 179.974 177.584 -0.141 0.000 4.161 203 A CA 3.777 55.767 52.037 -0.079 0.000 0.905 203 A CB -2.018 16.963 19.000 -0.031 0.000 0.789 203 A HN 2.102 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 -0.253 4.067 4.320 0.000 0.000 0.223 204 A C 2.046 179.164 177.584 -0.777 0.000 1.164 204 A CA 2.014 53.957 52.037 -0.156 0.000 0.659 204 A CB -0.576 18.443 19.000 0.032 0.000 0.808 204 A HN 0.746 nan 8.150 nan 0.000 0.465 205 R N -0.880 119.274 120.500 -0.576 0.000 2.193 205 R HA 0.036 4.376 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 0.486 56.181 56.100 -0.676 0.000 0.995 205 R CB -0.075 30.037 30.300 -0.314 0.000 0.893 205 R HN 0.410 nan 8.270 nan 0.000 0.459 206 N N 0.315 118.788 118.700 -0.379 0.000 2.417 206 N HA 0.529 5.269 4.740 0.000 0.000 0.300 206 N C -0.191 175.249 175.510 -0.117 0.000 1.102 206 N CA -0.207 52.721 53.050 -0.202 0.000 0.886 206 N CB 1.894 40.312 38.487 -0.116 0.000 1.203 206 N HN -0.069 nan 8.380 nan 0.000 0.496 207 L N -1.042 120.158 121.223 -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 -0.843 54.017 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 0.445 nan 8.230 nan 0.000 0.334 208 A N -0.074 122.791 122.820 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 -0.508 18.516 19.000 0.040 0.000 1.107 208 A HN 0.983 nan 8.150 nan 0.000 0.585 209 G N -1.013 107.870 108.800 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 0.534 175.614 174.900 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 1.182 124.123 122.820 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 0.187 0.000 1.346 210 A CA 1.792 53.879 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 2.211 nan 8.150 nan 0.000 0.573 211 D N -4.836 115.597 120.400 0.056 0.000 3.302 211 D HA 0.056 4.696 4.640 0.000 0.000 0.210 211 D C -1.239 175.129 176.300 0.112 0.000 1.277 211 D CA 0.302 54.358 54.000 0.094 0.000 0.757 211 D CB -1.473 39.408 40.800 0.135 0.000 0.450 211 D HN 0.887 nan 8.370 nan 0.000 0.217 212 V N 2.121 122.053 119.914 0.030 0.000 2.313 212 V HA 0.775 4.895 4.120 0.000 0.000 0.262 212 V C 1.483 177.603 176.094 0.043 0.000 1.011 212 V CA -0.016 62.304 62.300 0.033 0.000 0.858 212 V CB 0.368 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 3.059 125.917 122.820 0.064 0.000 2.339 213 A HA 0.588 4.908 4.320 0.000 0.000 0.272 213 A C 0.735 178.372 177.584 0.087 0.000 1.182 213 A CA 0.738 52.825 52.037 0.084 0.000 0.819 213 A CB 0.169 19.248 19.000 0.131 0.000 1.115 213 A HN 0.902 nan 8.150 nan 0.000 0.512 214 T N -4.762 109.853 114.554 0.102 0.000 2.933 214 T HA 0.583 4.933 4.350 0.000 0.000 0.305 214 T C 0.625 175.391 174.700 0.111 0.000 1.092 214 T CA 0.108 62.264 62.100 0.093 0.000 1.008 214 T CB 1.260 70.165 68.868 0.062 0.000 1.102 214 T HN 1.903 nan 8.240 nan 0.000 0.469 215 A N 2.307 125.193 122.820 0.111 0.000 2.195 215 A HA -0.001 4.319 4.320 0.000 0.000 0.225 215 A C 1.219 178.848 177.584 0.075 0.000 1.176 215 A CA 1.767 53.863 52.037 0.099 0.000 0.681 215 A CB -1.216 17.825 19.000 0.069 0.000 0.817 215 A HN 1.767 nan 8.150 nan 0.000 0.487 216 S N -1.532 114.209 115.700 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 -0.259 57.974 58.200 0.054 0.000 1.029 216 S CB 1.468 64.691 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 -1.449 175.203 176.600 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 2.078 122.052 119.914 0.101 0.000 5.600 218 V HA -0.011 4.109 4.120 0.000 0.000 0.282 218 V C 0.317 176.504 176.094 0.154 0.000 1.052 218 V CA -0.287 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 0.855 119.616 118.700 0.103 0.000 2.592 219 N HA 0.280 5.020 4.740 0.000 0.000 0.290 219 N C 1.610 177.172 175.510 0.086 0.000 1.364 219 N CA 0.114 53.210 53.050 0.077 0.000 0.878 219 N CB 0.262 38.775 38.487 0.043 0.000 1.104 219 N HN 0.534 nan 8.380 nan 0.000 0.485 220 T N -0.862 113.724 114.554 0.053 0.000 2.668 220 T HA -0.089 4.261 4.350 0.000 0.000 0.258 220 T C 1.514 176.246 174.700 0.053 0.000 1.051 220 T CA 1.158 63.288 62.100 0.050 0.000 1.155 220 T CB -0.767 68.115 68.868 0.024 0.000 0.864 220 T HN 0.393 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 1.925 58.349 56.400 0.040 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 -0.461 119.979 120.400 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 0.089 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 -1.953 119.342 121.223 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 0.147 123.031 122.820 0.107 0.000 1.698 224 A HA -0.306 4.014 4.320 0.000 0.000 0.304 224 A C -0.761 176.861 177.584 0.063 0.000 3.354 224 A CA 2.558 54.641 52.037 0.078 0.000 0.884 224 A CB -3.049 15.982 19.000 0.051 0.000 0.798 224 A HN 0.514 nan 8.150 nan 0.000 0.543 231 R N -1.079 119.442 120.500 0.036 0.000 3.110 231 R HA 0.519 4.859 4.340 0.000 0.000 0.287 231 R C -1.845 174.477 176.300 0.037 0.000 0.969 231 R CA -1.058 55.062 56.100 0.033 0.000 0.828 231 R CB 0.778 31.103 30.300 0.042 0.000 1.354 231 R HN 0.622 nan 8.270 nan 0.000 0.524 232 L N 0.317 121.551 121.223 0.018 0.000 2.565 232 L HA 0.652 4.992 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 2.352 44.412 42.059 0.000 0.000 1.333 232 L HN 1.079 nan 8.230 nan 0.000 0.409 233 T N -0.799 113.739 114.554 -0.028 0.000 2.630 233 T HA 0.807 5.157 4.350 0.000 0.000 0.300 233 T C -0.808 173.813 174.700 -0.130 0.000 1.261 233 T CA -0.397 61.612 62.100 -0.152 0.000 1.060 233 T CB 1.900 70.608 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 0.912 5.032 4.120 0.000 0.000 0.306 234 V C -2.044 173.742 176.094 -0.514 0.000 1.187 234 V CA -1.322 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 1.224 121.170 119.950 -0.006 0.000 2.562 235 F HA 0.653 5.180 4.527 0.000 0.000 0.319 235 F C 0.638 176.382 175.800 -0.093 0.000 1.154 235 F CA -0.343 57.640 58.000 -0.028 0.000 0.931 235 F CB 2.178 41.165 39.000 -0.020 0.000 1.198 235 F HN 0.827 nan 8.300 nan 0.000 0.444 236 T N 0.278 114.888 114.554 0.093 0.000 2.853 236 T HA 0.135 4.485 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 -0.254 61.871 62.100 0.041 0.000 1.152 236 T CB 0.598 69.508 68.868 0.070 0.000 0.914 236 T HN 0.778 nan 8.240 nan 0.000 0.539 237 E N 2.900 123.094 120.200 -0.011 0.000 2.358 237 E HA -0.334 4.016 4.350 0.000 0.000 0.250 237 E C 2.273 178.885 176.600 0.021 0.000 0.987 237 E CA 2.255 58.649 56.400 -0.010 0.000 1.029 237 E CB -1.043 28.648 29.700 -0.015 0.000 0.979 237 E HN 0.853 nan 8.360 nan 0.000 0.533 238 S N 0.688 116.404 115.700 0.026 0.000 2.508 238 S HA -0.375 4.095 4.470 0.000 0.000 0.276 238 S C 1.729 176.360 174.600 0.052 0.000 1.154 238 S CA 1.467 59.688 58.200 0.035 0.000 1.079 238 S CB -0.669 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 -0.084 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 1.684 53.801 52.037 0.134 0.000 0.644 239 A CB -1.109 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 0.007 0.000 2.886 240 L HA -0.222 4.118 4.340 0.000 0.000 0.248 240 L C 2.269 179.135 176.870 -0.005 0.000 1.197 240 L CA 0.331 55.149 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 -0.581 122.248 122.820 0.015 0.000 2.178 241 A HA -0.026 4.294 4.320 0.000 0.000 0.211 241 A C 1.929 179.526 177.584 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 57.131 56.400 0.018 0.000 0.851 242 E CB -0.522 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 2.077 121.992 119.914 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 2.163 64.478 62.300 0.024 0.000 1.030 243 V CB -1.105 30.741 31.823 0.038 0.000 0.643 243 V HN 0.426 nan 8.190 nan 0.000 0.445 244 A N 0.239 123.065 122.820 0.010 0.000 1.884 244 A HA -0.325 3.995 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 2.334 54.376 52.037 0.007 0.000 0.637 244 A CB -0.763 18.242 19.000 0.007 0.000 0.827 244 A HN 0.604 nan 8.150 nan 0.000 0.450 245 E N 0.327 120.530 120.200 0.004 0.000 2.284 245 E HA -0.163 4.187 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 1.183 57.583 56.400 0.001 0.000 0.829 245 E CB -0.320 29.383 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