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 3ihl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYILVTGGV ISGIGKGIIA SSIGTILKSC GLRVTAIKID PYINIXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXNNITT GKIYQHVINK DATA SEQUENCE ERRGDYLGKT VQVVPHITDA VQEWVMNQAK VPVDGNKEEP QICVIELGGT DATA SEQUENCE IGDIEGMPFV EAFRQFQFKA KRENFCNIHV SLVPQLSATG EQKTKPTQNS DATA SEQUENCE VRALRGLGLS PDLIVCRSST PIEMAVKEKI SMFCHVNPEQ VICIHDVSST DATA SEQUENCE YRVPVLLEEQ SIVKYFKERL HLP 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 0.000 176.140 176.300 -0.267 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.406 32.600 -0.323 0.000 1.302 2 K N 2.796 122.990 120.400 -0.343 0.000 2.203 2 K HA 0.753 5.073 4.320 0.000 0.000 0.251 2 K C -1.785 174.597 176.600 -0.362 0.000 0.944 2 K CA -0.564 55.598 56.287 -0.209 0.000 0.829 2 K CB 1.906 34.338 32.500 -0.113 0.000 1.125 2 K HN 0.617 nan 8.250 nan 0.000 0.430 3 Y N 1.504 121.838 120.300 0.057 0.000 2.425 3 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 3 Y C -0.190 175.576 175.900 -0.222 0.000 0.969 3 Y CA -0.936 57.175 58.100 0.019 0.000 1.052 3 Y CB 1.481 40.130 38.460 0.314 0.000 1.215 3 Y HN 0.257 nan 8.280 nan 0.000 0.451 4 I N 4.868 125.362 120.570 -0.126 0.000 2.410 4 I HA 0.274 4.444 4.170 0.000 0.000 0.286 4 I C -1.271 174.698 176.117 -0.246 0.000 1.009 4 I CA -0.839 60.313 61.300 -0.247 0.000 1.111 4 I CB 1.698 39.541 38.000 -0.261 0.000 1.262 4 I HN 0.363 nan 8.210 nan 0.000 0.443 5 L N 8.630 129.634 121.223 -0.365 0.000 2.272 5 L HA 0.527 4.867 4.340 0.000 0.000 0.289 5 L C -0.704 176.057 176.870 -0.181 0.000 1.032 5 L CA -0.272 54.368 54.840 -0.333 0.000 0.810 5 L CB 1.498 43.273 42.059 -0.473 0.000 1.205 5 L HN 0.303 nan 8.230 nan 0.000 0.422 6 V N 4.459 124.296 119.914 -0.128 0.000 2.347 6 V HA 0.605 4.725 4.120 0.000 0.000 0.280 6 V C 0.387 176.458 176.094 -0.038 0.000 1.021 6 V CA -0.158 62.106 62.300 -0.059 0.000 0.847 6 V CB 1.224 33.019 31.823 -0.048 0.000 0.990 6 V HN 0.926 nan 8.190 nan 0.000 0.444 7 T N 1.843 116.409 114.554 0.021 0.000 2.942 7 T HA 0.871 5.221 4.350 0.000 0.000 0.289 7 T C 0.010 174.722 174.700 0.020 0.000 1.044 7 T CA -0.462 61.681 62.100 0.072 0.000 1.023 7 T CB 2.129 71.113 68.868 0.193 0.000 1.123 7 T HN 0.853 nan 8.240 nan 0.000 0.512 8 G N -1.219 107.583 108.800 0.003 0.000 2.498 8 G HA2 0.734 4.694 3.960 0.000 0.000 0.312 8 G HA3 0.734 4.694 3.960 0.000 0.000 0.312 8 G C -0.508 174.337 174.900 -0.092 0.000 1.230 8 G CA -0.776 44.239 45.100 -0.141 0.000 0.968 8 G HN 1.060 nan 8.290 nan 0.000 0.481 9 G N -1.918 106.741 108.800 -0.235 0.000 2.619 9 G HA2 0.632 4.592 3.960 0.000 0.000 0.296 9 G HA3 0.632 4.592 3.960 0.000 0.000 0.296 9 G C 0.465 175.365 174.900 -0.001 0.000 1.334 9 G CA 0.229 45.329 45.100 -0.000 0.000 0.934 9 G HN 1.553 nan 8.290 nan 0.000 0.476 10 V N -1.033 118.911 119.914 0.050 0.000 0.516 10 V HA -0.317 3.803 4.120 0.000 0.000 0.092 10 V C 0.786 176.889 176.094 0.015 0.000 2.243 10 V CA 2.341 64.658 62.300 0.028 0.000 3.573 10 V CB -2.370 29.460 31.823 0.013 0.000 0.862 10 V HN 1.544 nan 8.190 nan 0.000 0.902 11 I N -1.696 118.875 120.570 0.001 0.000 2.969 11 I HA 0.835 5.005 4.170 0.000 0.000 0.307 11 I C 0.187 176.302 176.117 -0.004 0.000 1.149 11 I CA -0.128 61.173 61.300 0.001 0.000 1.008 11 I CB 2.265 40.263 38.000 -0.004 0.000 1.232 11 I HN 0.338 nan 8.210 nan 0.000 0.435 12 S N 1.871 117.574 115.700 0.004 0.000 2.608 12 S HA 0.551 5.021 4.470 0.000 0.000 0.261 12 S C 1.065 175.662 174.600 -0.004 0.000 1.314 12 S CA 0.083 58.285 58.200 0.003 0.000 0.992 12 S CB 0.745 63.953 63.200 0.013 0.000 0.935 12 S HN 2.207 nan 8.310 nan 0.000 0.564 13 G N -0.286 108.511 108.800 -0.005 0.000 2.249 13 G HA2 -0.232 3.729 3.960 0.000 0.000 0.273 13 G HA3 -0.232 3.729 3.960 0.000 0.000 0.273 13 G C 0.192 175.082 174.900 -0.018 0.000 1.036 13 G CA 0.360 45.455 45.100 -0.008 0.000 0.824 13 G HN 0.896 nan 8.290 nan 0.000 0.504 14 I N -0.417 120.136 120.570 -0.028 0.000 3.603 14 I HA 0.453 4.623 4.170 0.000 0.000 0.297 14 I C 1.908 177.997 176.117 -0.047 0.000 1.269 14 I CA 1.312 62.587 61.300 -0.042 0.000 1.361 14 I CB 0.156 38.119 38.000 -0.062 0.000 1.063 14 I HN 1.198 nan 8.210 nan 0.000 0.448 15 G N 0.354 109.130 108.800 -0.041 0.000 2.151 15 G HA2 -0.216 3.744 3.960 0.000 0.000 0.140 15 G HA3 -0.216 3.744 3.960 0.000 0.000 0.140 15 G C 1.156 176.031 174.900 -0.042 0.000 1.020 15 G CA 0.243 45.319 45.100 -0.041 0.000 0.688 15 G HN 0.319 nan 8.290 nan 0.000 0.500 16 K N 0.204 120.578 120.400 -0.042 0.000 2.032 16 K HA -0.067 4.253 4.320 0.000 0.000 0.209 16 K C 2.742 179.323 176.600 -0.031 0.000 1.048 16 K CA 1.609 57.871 56.287 -0.042 0.000 0.927 16 K CB -0.337 32.140 32.500 -0.038 0.000 0.712 16 K HN 0.390 nan 8.250 nan 0.000 0.441 17 G N 1.697 110.483 108.800 -0.024 0.000 2.421 17 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 17 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 17 G C 1.450 176.340 174.900 -0.016 0.000 1.171 17 G CA 0.515 45.605 45.100 -0.017 0.000 0.775 17 G HN 0.063 nan 8.290 nan 0.000 0.543 18 I N 1.273 121.831 120.570 -0.019 0.000 2.315 18 I HA -0.072 4.098 4.170 0.000 0.000 0.248 18 I C 2.740 178.844 176.117 -0.021 0.000 1.117 18 I CA 0.637 61.925 61.300 -0.019 0.000 1.404 18 I CB -0.733 37.252 38.000 -0.025 0.000 1.071 18 I HN 0.102 nan 8.210 nan 0.000 0.419 19 I N 1.143 121.698 120.570 -0.025 0.000 2.179 19 I HA -0.216 3.955 4.170 0.000 0.000 0.242 19 I C 2.818 178.929 176.117 -0.009 0.000 1.088 19 I CA 1.491 62.780 61.300 -0.018 0.000 1.357 19 I CB -1.554 36.432 38.000 -0.024 0.000 1.051 19 I HN 0.100 nan 8.210 nan 0.000 0.409 20 A N 0.003 122.813 122.820 -0.018 0.000 1.908 20 A HA -0.236 4.084 4.320 0.000 0.000 0.218 20 A C 2.638 180.209 177.584 -0.022 0.000 1.181 20 A CA 2.327 54.349 52.037 -0.024 0.000 0.627 20 A CB -0.831 18.151 19.000 -0.030 0.000 0.818 20 A HN 0.429 nan 8.150 nan 0.000 0.445 21 S N -0.806 114.884 115.700 -0.016 0.000 2.371 21 S HA -0.087 4.384 4.470 0.000 0.000 0.224 21 S C 2.233 176.829 174.600 -0.007 0.000 1.029 21 S CA 1.690 59.883 58.200 -0.011 0.000 0.978 21 S CB -0.336 62.861 63.200 -0.006 0.000 0.833 21 S HN 0.574 nan 8.310 nan 0.000 0.466 22 S N 1.304 117.002 115.700 -0.003 0.000 2.371 22 S HA 0.079 4.549 4.470 0.000 0.000 0.224 22 S C 1.738 176.346 174.600 0.014 0.000 1.029 22 S CA 1.164 59.368 58.200 0.006 0.000 0.978 22 S CB -0.410 62.790 63.200 0.001 0.000 0.833 22 S HN 0.503 nan 8.310 nan 0.000 0.466 23 I N 1.781 122.363 120.570 0.019 0.000 2.163 23 I HA -0.199 3.971 4.170 0.000 0.000 0.243 23 I C 2.701 178.799 176.117 -0.031 0.000 1.085 23 I CA 1.276 62.590 61.300 0.024 0.000 1.347 23 I CB -0.938 37.074 38.000 0.020 0.000 1.044 23 I HN 0.373 nan 8.210 nan 0.000 0.408 24 G N 0.029 108.803 108.800 -0.044 0.000 2.514 24 G HA2 -0.283 3.678 3.960 0.000 0.000 0.217 24 G HA3 -0.283 3.678 3.960 0.000 0.000 0.217 24 G C 1.643 176.523 174.900 -0.032 0.000 1.198 24 G CA 1.618 46.687 45.100 -0.052 0.000 0.780 24 G HN 0.295 nan 8.290 nan 0.000 0.565 25 T N 1.242 115.788 114.554 -0.013 0.000 2.720 25 T HA -0.106 4.245 4.350 0.000 0.000 0.268 25 T C 2.400 177.103 174.700 0.004 0.000 1.037 25 T CA 1.254 63.353 62.100 -0.001 0.000 1.144 25 T CB -0.193 68.682 68.868 0.011 0.000 0.864 25 T HN 0.260 nan 8.240 nan 0.000 0.444 26 I N 0.492 121.070 120.570 0.013 0.000 2.179 26 I HA -0.127 4.043 4.170 0.000 0.000 0.242 26 I C 2.257 178.383 176.117 0.015 0.000 1.088 26 I CA 1.214 62.530 61.300 0.027 0.000 1.357 26 I CB -0.341 37.692 38.000 0.055 0.000 1.051 26 I HN 0.191 nan 8.210 nan 0.000 0.409 27 L N 0.300 121.518 121.223 -0.009 0.000 2.131 27 L HA -0.201 4.139 4.340 0.000 0.000 0.210 27 L C 2.456 179.309 176.870 -0.028 0.000 1.092 27 L CA 1.370 56.192 54.840 -0.031 0.000 0.759 27 L CB -0.528 41.475 42.059 -0.094 0.000 0.903 27 L HN 0.193 nan 8.230 nan 0.000 0.435 28 K N -0.057 120.327 120.400 -0.027 0.000 2.148 28 K HA -0.118 4.202 4.320 0.000 0.000 0.204 28 K C 2.180 178.773 176.600 -0.011 0.000 1.050 28 K CA 1.565 57.838 56.287 -0.023 0.000 0.942 28 K CB -0.138 32.349 32.500 -0.021 0.000 0.724 28 K HN 0.347 nan 8.250 nan 0.000 0.446 29 S N -0.281 115.418 115.700 -0.002 0.000 2.561 29 S HA -0.060 4.410 4.470 0.000 0.000 0.225 29 S C 1.564 176.167 174.600 0.006 0.000 0.977 29 S CA 0.352 58.554 58.200 0.004 0.000 0.926 29 S CB -0.246 62.961 63.200 0.012 0.000 0.769 29 S HN 0.243 nan 8.310 nan 0.000 0.533 30 C N 1.652 120.954 119.300 0.004 0.000 2.688 30 C HA 0.667 5.127 4.460 0.000 0.000 0.297 30 C C 1.826 176.815 174.990 -0.002 0.000 1.308 30 C CA -0.271 58.750 59.018 0.006 0.000 1.726 30 C CB -1.271 26.478 27.740 0.014 0.000 1.982 30 C HN 0.849 nan 8.230 nan 0.000 0.604 31 G N 0.922 109.718 108.800 -0.007 0.000 2.132 31 G HA2 -0.207 3.754 3.960 0.000 0.000 0.234 31 G HA3 -0.207 3.754 3.960 0.000 0.000 0.234 31 G C -0.123 174.765 174.900 -0.019 0.000 0.989 31 G CA -0.245 44.848 45.100 -0.011 0.000 0.676 31 G HN 0.513 nan 8.290 nan 0.000 0.522 32 L N 0.373 121.580 121.223 -0.026 0.000 2.307 32 L HA 0.496 4.836 4.340 0.000 0.000 0.282 32 L C 1.084 177.927 176.870 -0.045 0.000 1.051 32 L CA -0.994 53.823 54.840 -0.038 0.000 0.804 32 L CB 1.133 43.161 42.059 -0.051 0.000 1.197 32 L HN 0.086 nan 8.230 nan 0.000 0.431 33 R N 2.667 123.138 120.500 -0.048 0.000 2.357 33 R HA 0.258 4.598 4.340 0.000 0.000 0.330 33 R C -0.891 175.368 176.300 -0.069 0.000 1.102 33 R CA -0.239 55.831 56.100 -0.051 0.000 0.974 33 R CB 0.270 30.542 30.300 -0.048 0.000 1.002 33 R HN 0.293 nan 8.270 nan 0.000 0.463 34 V N 2.606 122.480 119.914 -0.067 0.000 2.435 34 V HA 0.315 4.435 4.120 0.000 0.000 0.290 34 V C 0.472 176.524 176.094 -0.070 0.000 1.030 34 V CA -0.525 61.726 62.300 -0.081 0.000 0.881 34 V CB 1.836 33.611 31.823 -0.080 0.000 0.983 34 V HN 0.678 nan 8.190 nan 0.000 0.445 35 T N 2.872 117.378 114.554 -0.080 0.000 2.926 35 T HA 0.857 5.207 4.350 0.000 0.000 0.289 35 T C -0.763 173.904 174.700 -0.056 0.000 1.054 35 T CA -0.080 61.981 62.100 -0.064 0.000 1.015 35 T CB 1.780 70.605 68.868 -0.071 0.000 1.167 35 T HN 1.074 nan 8.240 nan 0.000 0.526 36 A N 2.532 125.330 122.820 -0.037 0.000 2.422 36 A HA 0.809 5.130 4.320 0.000 0.000 0.302 36 A C -1.218 176.369 177.584 0.005 0.000 1.041 36 A CA -0.642 51.384 52.037 -0.019 0.000 0.708 36 A CB 0.924 19.915 19.000 -0.015 0.000 1.257 36 A HN 0.798 nan 8.150 nan 0.000 0.414 37 I N 1.463 122.052 120.570 0.032 0.000 2.545 37 I HA 0.434 4.604 4.170 0.000 0.000 0.292 37 I C -0.497 175.680 176.117 0.101 0.000 1.040 37 I CA -0.819 60.539 61.300 0.097 0.000 1.068 37 I CB 2.444 40.521 38.000 0.128 0.000 1.251 37 I HN 0.651 nan 8.210 nan 0.000 0.424 38 K N 7.080 127.551 120.400 0.117 0.000 2.292 38 K HA 0.628 4.948 4.320 0.000 0.000 0.257 38 K C -1.447 175.140 176.600 -0.021 0.000 0.940 38 K CA -0.210 56.095 56.287 0.030 0.000 0.811 38 K CB 1.171 33.675 32.500 0.007 0.000 1.120 38 K HN 0.483 nan 8.250 nan 0.000 0.428 39 I N 3.595 124.089 120.570 -0.127 0.000 2.339 39 I HA 0.278 4.448 4.170 0.000 0.000 0.290 39 I C -0.601 175.264 176.117 -0.421 0.000 0.994 39 I CA -0.668 60.422 61.300 -0.350 0.000 1.191 39 I CB 1.635 39.344 38.000 -0.484 0.000 1.343 39 I HN 0.490 nan 8.210 nan 0.000 0.458 40 D N 8.746 128.825 120.400 -0.535 0.000 2.349 40 D HA 0.248 4.888 4.640 0.000 0.000 0.232 40 D C -1.933 173.973 176.300 -0.657 0.000 1.071 40 D CA -1.390 52.210 54.000 -0.667 0.000 0.832 40 D CB 2.182 42.296 40.800 -1.144 0.000 1.086 40 D HN 0.224 nan 8.370 nan 0.000 0.504 41 P HA -0.022 nan 4.420 nan 0.000 0.247 41 P C -0.145 177.158 177.300 0.005 0.000 1.225 41 P CA 0.404 63.456 63.100 -0.079 0.000 0.768 41 P CB -0.299 31.436 31.700 0.058 0.000 1.020 42 Y N -2.287 118.021 120.300 0.014 0.000 2.289 42 Y HA 0.368 4.918 4.550 0.000 0.000 0.332 42 Y C 1.445 177.343 175.900 -0.003 0.000 1.324 42 Y CA -1.272 56.830 58.100 0.003 0.000 1.478 42 Y CB -0.296 38.159 38.460 -0.008 0.000 1.378 42 Y HN -0.317 nan 8.280 nan 0.000 0.558 43 I N 0.302 121.037 120.570 0.275 0.000 3.603 43 I HA -0.012 4.158 4.170 0.000 0.000 0.297 43 I C -0.207 176.005 176.117 0.160 0.000 1.269 43 I CA 0.000 61.381 61.300 0.135 0.000 1.361 43 I CB -0.634 37.387 38.000 0.034 0.000 1.063 43 I HN 0.599 nan 8.210 nan 0.000 0.448 44 N N 1.799 120.641 118.700 0.236 0.000 2.441 44 N HA 0.256 4.996 4.740 0.000 0.000 0.251 44 N C -0.362 175.252 175.510 0.173 0.000 1.242 44 N CA 0.596 53.724 53.050 0.130 0.000 0.898 44 N CB 0.904 39.375 38.487 -0.026 0.000 1.100 44 N HN 0.077 nan 8.380 nan 0.000 0.443 87 N N 0.940 119.856 118.700 0.360 0.000 2.399 87 N HA 0.448 5.188 4.740 0.000 0.000 0.280 87 N C -1.594 173.910 175.510 -0.009 0.000 1.008 87 N CA -0.342 52.814 53.050 0.177 0.000 0.894 87 N CB 1.663 40.196 38.487 0.077 0.000 1.273 87 N HN 0.145 nan 8.380 nan 0.000 0.486 88 I N 2.096 122.483 120.570 -0.304 0.000 2.648 88 I HA 0.489 4.659 4.170 0.000 0.000 0.304 88 I C 0.098 175.949 176.117 -0.444 0.000 1.009 88 I CA -0.100 60.799 61.300 -0.668 0.000 1.114 88 I CB 2.069 39.132 38.000 -1.562 0.000 1.293 88 I HN 0.685 nan 8.210 nan 0.000 0.449 89 T N 0.236 114.601 114.554 -0.316 0.000 2.865 89 T HA 0.336 4.687 4.350 0.000 0.000 0.294 89 T C 0.673 175.394 174.700 0.035 0.000 1.119 89 T CA -0.267 61.699 62.100 -0.224 0.000 1.007 89 T CB 1.294 70.052 68.868 -0.183 0.000 1.225 89 T HN 0.507 nan 8.240 nan 0.000 0.515 90 T N 1.096 115.736 114.554 0.144 0.000 2.720 90 T HA 0.023 4.374 4.350 0.000 0.000 0.268 90 T C 2.218 177.009 174.700 0.152 0.000 1.037 90 T CA 2.020 64.263 62.100 0.237 0.000 1.144 90 T CB -1.053 67.864 68.868 0.083 0.000 0.864 90 T HN 0.877 nan 8.240 nan 0.000 0.444 91 G N 1.635 110.486 108.800 0.084 0.000 2.491 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 91 G C 1.613 176.577 174.900 0.108 0.000 1.180 91 G CA 0.968 46.118 45.100 0.084 0.000 0.774 91 G HN 0.425 nan 8.290 nan 0.000 0.562 92 K N -0.630 119.807 120.400 0.061 0.000 2.026 92 K HA -0.037 4.284 4.320 0.000 0.000 0.208 92 K C 2.405 179.035 176.600 0.051 0.000 1.048 92 K CA 1.099 57.399 56.287 0.023 0.000 0.929 92 K CB -0.234 32.217 32.500 -0.081 0.000 0.713 92 K HN 0.290 nan 8.250 nan 0.000 0.439 93 I N 0.024 120.628 120.570 0.056 0.000 2.286 93 I HA -0.225 3.946 4.170 0.000 0.000 0.245 93 I C 1.669 177.864 176.117 0.130 0.000 1.104 93 I CA 1.380 62.715 61.300 0.058 0.000 1.397 93 I CB -0.102 37.910 38.000 0.020 0.000 1.072 93 I HN 0.106 nan 8.210 nan 0.000 0.417 94 Y N -0.002 120.310 120.300 0.021 0.000 2.242 94 Y HA -0.257 4.293 4.550 0.000 0.000 0.291 94 Y C 2.660 178.588 175.900 0.047 0.000 1.137 94 Y CA 1.770 59.884 58.100 0.022 0.000 1.181 94 Y CB -0.733 37.729 38.460 0.004 0.000 0.989 94 Y HN 0.255 nan 8.280 nan 0.000 0.527 95 Q N -0.540 119.386 119.800 0.210 0.000 2.084 95 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 95 Q C 2.085 178.166 176.000 0.136 0.000 0.978 95 Q CA 2.062 57.951 55.803 0.143 0.000 0.844 95 Q CB -0.470 28.337 28.738 0.115 0.000 0.898 95 Q HN 0.608 nan 8.270 nan 0.000 0.426 96 H N -1.007 118.094 119.070 0.051 0.000 2.290 96 H HA -0.082 4.474 4.556 0.000 0.000 0.298 96 H C 1.708 177.068 175.328 0.053 0.000 1.087 96 H CA 2.270 58.344 56.048 0.043 0.000 1.291 96 H CB -0.282 29.500 29.762 0.034 0.000 1.369 96 H HN 0.142 nan 8.280 nan 0.000 0.492 97 V N 0.398 120.328 119.914 0.026 0.000 2.427 97 V HA -0.196 3.925 4.120 0.000 0.000 0.248 97 V C 2.628 178.740 176.094 0.030 0.000 1.051 97 V CA 1.796 64.101 62.300 0.008 0.000 1.048 97 V CB -0.521 31.299 31.823 -0.006 0.000 0.666 97 V HN 0.423 nan 8.190 nan 0.000 0.456 98 I N 0.501 121.085 120.570 0.023 0.000 2.163 98 I HA -0.249 3.922 4.170 0.000 0.000 0.243 98 I C 2.389 178.516 176.117 0.016 0.000 1.085 98 I CA 1.590 62.909 61.300 0.031 0.000 1.347 98 I CB -0.494 37.540 38.000 0.057 0.000 1.044 98 I HN 0.339 nan 8.210 nan 0.000 0.408 99 N N 0.969 119.666 118.700 -0.004 0.000 2.120 99 N HA -0.164 4.576 4.740 0.000 0.000 0.188 99 N C 1.729 177.194 175.510 -0.076 0.000 1.024 99 N CA 1.226 54.258 53.050 -0.030 0.000 0.852 99 N CB -0.237 38.238 38.487 -0.020 0.000 1.003 99 N HN 0.349 nan 8.380 nan 0.000 0.424 100 K N 0.712 121.027 120.400 -0.142 0.000 2.063 100 K HA -0.136 4.185 4.320 0.000 0.000 0.208 100 K C 1.831 178.338 176.600 -0.156 0.000 1.048 100 K CA 0.900 57.051 56.287 -0.226 0.000 0.928 100 K CB -0.035 32.253 32.500 -0.354 0.000 0.713 100 K HN 0.228 nan 8.250 nan 0.000 0.442 101 E N 1.438 121.670 120.200 0.052 0.000 2.047 101 E HA -0.200 4.150 4.350 0.000 0.000 0.191 101 E C 2.069 178.688 176.600 0.032 0.000 0.987 101 E CA 1.150 57.640 56.400 0.151 0.000 0.799 101 E CB 0.047 29.841 29.700 0.157 0.000 0.752 101 E HN 0.052 nan 8.360 nan 0.000 0.449 102 R N 0.796 121.301 120.500 0.008 0.000 2.139 102 R HA -0.137 4.203 4.340 0.000 0.000 0.243 102 R C 2.408 178.695 176.300 -0.021 0.000 1.145 102 R CA 2.094 58.190 56.100 -0.005 0.000 0.976 102 R CB -0.229 30.068 30.300 -0.004 0.000 0.866 102 R HN 0.166 nan 8.270 nan 0.000 0.449 103 R N -1.617 118.857 120.500 -0.044 0.000 2.359 103 R HA 0.216 4.556 4.340 0.000 0.000 0.231 103 R C 0.463 176.725 176.300 -0.064 0.000 0.913 103 R CA 0.680 56.750 56.100 -0.051 0.000 1.075 103 R CB 0.389 30.655 30.300 -0.057 0.000 1.087 103 R HN 0.202 nan 8.270 nan 0.000 0.515 104 G N 1.283 110.042 108.800 -0.068 0.000 2.130 104 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 104 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 104 G C -0.063 174.767 174.900 -0.118 0.000 0.999 104 G CA 0.194 45.257 45.100 -0.061 0.000 0.686 104 G HN 0.372 nan 8.290 nan 0.000 0.515 105 D N -0.444 119.809 120.400 -0.245 0.000 2.178 105 D HA -0.046 4.595 4.640 0.000 0.000 0.201 105 D C 1.574 177.643 176.300 -0.385 0.000 0.980 105 D CA 1.126 54.894 54.000 -0.387 0.000 0.842 105 D CB -0.132 40.283 40.800 -0.641 0.000 0.948 105 D HN 0.629 nan 8.370 nan 0.000 0.472 106 Y N -0.099 120.169 120.300 -0.053 0.000 2.493 106 Y HA 0.329 4.879 4.550 0.000 0.000 0.275 106 Y C 0.871 176.748 175.900 -0.039 0.000 1.183 106 Y CA -0.277 57.793 58.100 -0.051 0.000 1.258 106 Y CB -0.332 38.058 38.460 -0.116 0.000 1.108 106 Y HN -0.178 nan 8.280 nan 0.000 0.521 107 L N 0.150 121.405 121.223 0.055 0.000 3.737 107 L HA -0.367 3.973 4.340 0.000 0.000 0.418 107 L C 1.408 178.299 176.870 0.035 0.000 1.216 107 L CA 0.855 55.715 54.840 0.032 0.000 0.915 107 L CB -1.806 40.271 42.059 0.030 0.000 1.834 107 L HN 0.621 nan 8.230 nan 0.000 0.943 108 G N -2.105 106.717 108.800 0.038 0.000 2.241 108 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 108 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 108 G C 0.549 175.455 174.900 0.010 0.000 0.998 108 G CA 0.394 45.506 45.100 0.019 0.000 0.621 108 G HN 0.264 nan 8.290 nan 0.000 0.519 109 K N 1.285 121.696 120.400 0.019 0.000 2.344 109 K HA 0.314 4.635 4.320 0.000 0.000 0.260 109 K C 0.633 177.189 176.600 -0.072 0.000 0.988 109 K CA 0.342 56.623 56.287 -0.010 0.000 0.909 109 K CB -0.103 32.406 32.500 0.014 0.000 0.968 109 K HN 0.206 nan 8.250 nan 0.000 0.505 110 T N 1.400 115.907 114.554 -0.078 0.000 2.851 110 T HA 0.189 4.539 4.350 0.000 0.000 0.298 110 T C 0.060 174.609 174.700 -0.252 0.000 0.977 110 T CA -0.468 61.562 62.100 -0.116 0.000 1.126 110 T CB 0.514 69.345 68.868 -0.061 0.000 0.916 110 T HN 0.123 nan 8.240 nan 0.000 0.529 111 V N 4.828 124.520 119.914 -0.369 0.000 2.435 111 V HA 0.431 4.551 4.120 0.000 0.000 0.290 111 V C 0.084 175.988 176.094 -0.316 0.000 1.030 111 V CA -0.654 61.217 62.300 -0.716 0.000 0.881 111 V CB 1.598 32.948 31.823 -0.789 0.000 0.983 111 V HN 0.823 nan 8.190 nan 0.000 0.445 112 Q N 1.831 121.578 119.800 -0.090 0.000 2.451 112 Q HA 0.458 4.798 4.340 0.000 0.000 0.281 112 Q C 0.585 176.571 176.000 -0.023 0.000 1.099 112 Q CA -0.845 54.954 55.803 -0.007 0.000 0.806 112 Q CB 2.597 31.356 28.738 0.035 0.000 1.419 112 Q HN 0.436 nan 8.270 nan 0.000 0.427 113 V N 0.263 120.132 119.914 -0.076 0.000 2.252 113 V HA -0.138 3.983 4.120 0.000 0.000 0.249 113 V C 0.663 176.685 176.094 -0.120 0.000 1.056 113 V CA 1.347 63.567 62.300 -0.133 0.000 1.022 113 V CB -0.199 31.574 31.823 -0.084 0.000 0.641 113 V HN 0.474 nan 8.190 nan 0.000 0.445 114 V N 2.159 122.022 119.914 -0.084 0.000 2.370 114 V HA 0.296 4.417 4.120 0.000 0.000 0.283 114 V C -1.323 174.705 176.094 -0.110 0.000 1.023 114 V CA -0.864 61.376 62.300 -0.100 0.000 0.857 114 V CB 1.331 33.111 31.823 -0.073 0.000 0.985 114 V HN 0.370 nan 8.190 nan 0.000 0.443 115 P HA 0.147 nan 4.420 nan 0.000 0.267 115 P C 0.677 177.777 177.300 -0.333 0.000 1.289 115 P CA 0.383 63.307 63.100 -0.294 0.000 0.866 115 P CB 0.441 31.927 31.700 -0.357 0.000 1.309 116 H N -0.348 118.617 119.070 -0.175 0.000 2.372 116 H HA 0.047 4.604 4.556 0.000 0.000 0.301 116 H C 2.025 177.255 175.328 -0.163 0.000 1.065 116 H CA 0.926 56.855 56.048 -0.197 0.000 1.364 116 H CB -0.269 29.272 29.762 -0.369 0.000 1.406 116 H HN -0.046 nan 8.280 nan 0.000 0.521 117 I N 0.872 121.367 120.570 -0.124 0.000 2.163 117 I HA -0.221 3.949 4.170 0.000 0.000 0.240 117 I C 2.531 178.542 176.117 -0.177 0.000 1.081 117 I CA 1.875 63.038 61.300 -0.228 0.000 1.353 117 I CB -1.329 36.411 38.000 -0.434 0.000 1.054 117 I HN 0.443 nan 8.210 nan 0.000 0.407 118 T N -1.689 112.759 114.554 -0.178 0.000 2.833 118 T HA -0.159 4.191 4.350 0.000 0.000 0.269 118 T C 1.565 176.196 174.700 -0.115 0.000 1.054 118 T CA 1.278 63.278 62.100 -0.166 0.000 1.135 118 T CB -0.347 68.433 68.868 -0.147 0.000 0.869 118 T HN 0.165 nan 8.240 nan 0.000 0.466 119 D N 1.905 122.254 120.400 -0.086 0.000 2.117 119 D HA 0.068 4.708 4.640 0.000 0.000 0.198 119 D C 2.475 178.789 176.300 0.023 0.000 0.982 119 D CA 1.439 55.422 54.000 -0.030 0.000 0.828 119 D CB -0.588 40.196 40.800 -0.027 0.000 0.967 119 D HN 0.571 nan 8.370 nan 0.000 0.464 120 A N 0.496 123.340 122.820 0.040 0.000 1.930 120 A HA -0.104 4.216 4.320 0.000 0.000 0.217 120 A C 2.517 180.155 177.584 0.089 0.000 1.175 120 A CA 0.988 53.089 52.037 0.108 0.000 0.627 120 A CB -0.630 18.463 19.000 0.155 0.000 0.815 120 A HN 0.133 nan 8.150 nan 0.000 0.443 121 V N -0.014 119.904 119.914 0.006 0.000 2.295 121 V HA -0.333 3.788 4.120 0.000 0.000 0.246 121 V C 2.646 178.740 176.094 -0.000 0.000 1.049 121 V CA 2.349 64.658 62.300 0.015 0.000 1.024 121 V CB -0.932 30.840 31.823 -0.086 0.000 0.648 121 V HN 0.649 nan 8.190 nan 0.000 0.447 122 Q N -0.423 119.320 119.800 -0.095 0.000 2.079 122 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 122 Q C 2.282 178.283 176.000 0.002 0.000 0.974 122 Q CA 1.684 57.401 55.803 -0.143 0.000 0.840 122 Q CB -0.160 28.578 28.738 -0.001 0.000 0.898 122 Q HN 0.697 nan 8.270 nan 0.000 0.430 123 E N -0.163 120.084 120.200 0.078 0.000 2.110 123 E HA -0.209 4.142 4.350 0.000 0.000 0.193 123 E C 1.468 178.135 176.600 0.112 0.000 0.988 123 E CA 0.992 57.455 56.400 0.105 0.000 0.804 123 E CB -0.154 29.617 29.700 0.118 0.000 0.745 123 E HN 0.413 nan 8.360 nan 0.000 0.458 124 W N 0.665 121.945 121.300 -0.034 0.000 2.381 124 W HA -0.173 4.487 4.660 0.000 0.000 0.301 124 W C 1.910 178.420 176.519 -0.015 0.000 1.205 124 W CA 1.035 58.359 57.345 -0.035 0.000 1.285 124 W CB -0.181 29.247 29.460 -0.054 0.000 1.133 124 W HN -0.189 nan 8.180 nan 0.000 0.521 125 V N 1.451 121.388 119.914 0.039 0.000 2.295 125 V HA -0.384 3.736 4.120 0.000 0.000 0.246 125 V C 2.290 178.327 176.094 -0.095 0.000 1.049 125 V CA 2.460 64.693 62.300 -0.113 0.000 1.024 125 V CB -0.866 30.893 31.823 -0.105 0.000 0.648 125 V HN 0.231 nan 8.190 nan 0.000 0.447 126 M N -0.225 119.376 119.600 0.002 0.000 2.159 126 M HA -0.155 4.325 4.480 0.000 0.000 0.263 126 M C 2.088 178.406 176.300 0.030 0.000 1.063 126 M CA 1.624 57.014 55.300 0.151 0.000 1.110 126 M CB -0.572 32.150 32.600 0.204 0.000 1.374 126 M HN 0.393 nan 8.290 nan 0.000 0.411 127 N N -0.216 118.433 118.700 -0.086 0.000 2.171 127 N HA -0.109 4.631 4.740 0.000 0.000 0.184 127 N C 1.800 177.180 175.510 -0.215 0.000 1.021 127 N CA 1.020 53.994 53.050 -0.127 0.000 0.854 127 N CB -0.213 38.199 38.487 -0.125 0.000 0.994 127 N HN 0.376 nan 8.380 nan 0.000 0.426 128 Q N 0.948 120.498 119.800 -0.416 0.000 2.079 128 Q HA 0.060 4.400 4.340 0.000 0.000 0.200 128 Q C 2.009 177.871 176.000 -0.230 0.000 0.974 128 Q CA 0.911 56.457 55.803 -0.428 0.000 0.840 128 Q CB -0.463 27.794 28.738 -0.802 0.000 0.898 128 Q HN 0.324 nan 8.270 nan 0.000 0.430 129 A N 1.139 123.868 122.820 -0.152 0.000 2.024 129 A HA -0.203 4.117 4.320 0.000 0.000 0.220 129 A C 1.989 179.527 177.584 -0.077 0.000 1.164 129 A CA 1.596 53.590 52.037 -0.070 0.000 0.643 129 A CB -0.295 18.732 19.000 0.046 0.000 0.806 129 A HN 0.269 nan 8.150 nan 0.000 0.451 130 K N -0.496 119.867 120.400 -0.061 0.000 2.296 130 K HA 0.095 4.415 4.320 0.000 0.000 0.200 130 K C 0.016 176.583 176.600 -0.055 0.000 1.048 130 K CA 0.166 56.424 56.287 -0.048 0.000 0.966 130 K CB -0.025 32.459 32.500 -0.027 0.000 0.754 130 K HN 0.294 nan 8.250 nan 0.000 0.466 131 V N 4.119 123.991 119.914 -0.070 0.000 2.529 131 V HA 0.030 4.150 4.120 0.000 0.000 0.292 131 V C -2.143 173.921 176.094 -0.049 0.000 1.028 131 V CA -1.505 60.760 62.300 -0.059 0.000 1.074 131 V CB 0.230 32.012 31.823 -0.069 0.000 0.958 131 V HN 0.090 nan 8.190 nan 0.000 0.481 132 P HA 0.288 nan 4.420 nan 0.000 0.269 132 P C -0.476 176.806 177.300 -0.031 0.000 1.215 132 P CA 0.170 63.250 63.100 -0.033 0.000 0.780 132 P CB 0.726 32.411 31.700 -0.025 0.000 0.898 133 V N -2.531 117.365 119.914 -0.030 0.000 3.103 133 V HA 0.514 4.634 4.120 0.000 0.000 0.311 133 V C -0.410 175.671 176.094 -0.022 0.000 1.322 133 V CA -0.959 61.326 62.300 -0.026 0.000 1.063 133 V CB 1.255 33.060 31.823 -0.031 0.000 1.090 133 V HN 0.439 nan 8.190 nan 0.000 0.462 134 D N 0.324 120.713 120.400 -0.019 0.000 2.860 134 D HA -0.176 4.465 4.640 0.000 0.000 0.229 134 D C 1.331 177.623 176.300 -0.014 0.000 1.169 134 D CA 2.543 56.533 54.000 -0.016 0.000 0.737 134 D CB -1.403 39.386 40.800 -0.019 0.000 1.080 134 D HN 2.028 nan 8.370 nan 0.000 0.424 135 G N -1.131 107.662 108.800 -0.013 0.000 2.253 135 G HA2 -0.346 3.614 3.960 0.000 0.000 0.251 135 G HA3 -0.346 3.614 3.960 0.000 0.000 0.251 135 G C 0.314 175.207 174.900 -0.013 0.000 0.998 135 G CA 0.205 45.298 45.100 -0.011 0.000 0.621 135 G HN 0.449 nan 8.290 nan 0.000 0.524 136 N N 0.607 119.297 118.700 -0.016 0.000 2.479 136 N HA 0.272 5.012 4.740 0.000 0.000 0.257 136 N C 1.182 176.682 175.510 -0.017 0.000 1.232 136 N CA 0.544 53.584 53.050 -0.017 0.000 0.920 136 N CB 0.753 39.227 38.487 -0.021 0.000 1.105 136 N HN 0.460 nan 8.380 nan 0.000 0.444 137 K N 0.843 121.234 120.400 -0.015 0.000 2.352 137 K HA 0.058 4.378 4.320 0.000 0.000 0.194 137 K C -0.141 176.449 176.600 -0.016 0.000 1.038 137 K CA 0.337 56.616 56.287 -0.014 0.000 1.023 137 K CB 0.327 32.820 32.500 -0.011 0.000 0.840 137 K HN 0.533 nan 8.250 nan 0.000 0.519 138 E N 1.677 121.866 120.200 -0.018 0.000 2.318 138 E HA 0.056 4.406 4.350 0.000 0.000 0.265 138 E C -0.649 175.935 176.600 -0.027 0.000 1.069 138 E CA -0.337 56.051 56.400 -0.020 0.000 0.893 138 E CB 0.847 30.535 29.700 -0.019 0.000 1.076 138 E HN 0.036 nan 8.360 nan 0.000 0.414 139 E N 2.307 122.490 120.200 -0.028 0.000 2.452 139 E HA -0.003 4.347 4.350 0.000 0.000 0.261 139 E C -2.094 174.477 176.600 -0.047 0.000 0.987 139 E CA -1.478 54.900 56.400 -0.036 0.000 0.926 139 E CB 0.362 30.043 29.700 -0.031 0.000 0.934 139 E HN 0.128 nan 8.360 nan 0.000 0.452 140 P HA -0.072 nan 4.420 nan 0.000 0.267 140 P C -0.420 176.825 177.300 -0.092 0.000 1.200 140 P CA 0.392 63.447 63.100 -0.075 0.000 0.772 140 P CB 0.568 32.215 31.700 -0.088 0.000 0.855 141 Q N 1.074 120.818 119.800 -0.093 0.000 2.250 141 Q HA 0.178 4.518 4.340 0.000 0.000 0.200 141 Q C 0.437 176.347 176.000 -0.149 0.000 0.941 141 Q CA 0.784 56.526 55.803 -0.101 0.000 0.872 141 Q CB 0.226 28.919 28.738 -0.075 0.000 0.965 141 Q HN 0.456 nan 8.270 nan 0.000 0.480 142 I N -0.460 120.014 120.570 -0.161 0.000 2.647 142 I HA 0.298 4.468 4.170 0.000 0.000 0.295 142 I C -1.232 174.764 176.117 -0.201 0.000 1.078 142 I CA -1.071 60.106 61.300 -0.205 0.000 1.048 142 I CB 2.380 40.264 38.000 -0.192 0.000 1.239 142 I HN -0.028 nan 8.210 nan 0.000 0.421 143 C N 6.625 125.785 119.300 -0.233 0.000 2.346 143 C HA 0.614 5.074 4.460 0.000 0.000 0.326 143 C C -0.283 174.660 174.990 -0.079 0.000 1.224 143 C CA -0.286 58.648 59.018 -0.141 0.000 1.408 143 C CB 0.386 28.048 27.740 -0.129 0.000 2.089 143 C HN 0.522 nan 8.230 nan 0.000 0.456 144 V N 8.242 128.107 119.914 -0.080 0.000 2.385 144 V HA 0.378 4.498 4.120 0.000 0.000 0.269 144 V C 0.237 176.308 176.094 -0.038 0.000 1.043 144 V CA 0.022 62.273 62.300 -0.081 0.000 0.906 144 V CB 0.898 32.664 31.823 -0.095 0.000 0.995 144 V HN 0.729 nan 8.190 nan 0.000 0.467 145 I N 4.407 124.949 120.570 -0.046 0.000 2.339 145 I HA 0.405 4.576 4.170 0.000 0.000 0.290 145 I C 0.256 176.326 176.117 -0.079 0.000 0.994 145 I CA -0.246 61.035 61.300 -0.033 0.000 1.191 145 I CB 1.493 39.453 38.000 -0.068 0.000 1.343 145 I HN 0.638 nan 8.210 nan 0.000 0.458 146 E N 6.889 127.062 120.200 -0.045 0.000 2.109 146 E HA 0.281 4.631 4.350 0.000 0.000 0.278 146 E C -1.433 175.127 176.600 -0.067 0.000 0.954 146 E CA -0.919 55.448 56.400 -0.055 0.000 0.779 146 E CB 1.496 31.174 29.700 -0.037 0.000 1.093 146 E HN 0.397 nan 8.360 nan 0.000 0.401 147 L N 5.483 126.663 121.223 -0.073 0.000 2.264 147 L HA 0.485 4.825 4.340 0.000 0.000 0.287 147 L C 0.207 177.042 176.870 -0.058 0.000 1.039 147 L CA -0.052 54.745 54.840 -0.072 0.000 0.829 147 L CB 0.915 42.965 42.059 -0.015 0.000 1.211 147 L HN 0.574 nan 8.230 nan 0.000 0.427 148 G N 2.940 111.683 108.800 -0.096 0.000 2.684 148 G HA2 0.496 4.456 3.960 0.000 0.000 0.255 148 G HA3 0.496 4.456 3.960 0.000 0.000 0.255 148 G C 0.155 175.038 174.900 -0.027 0.000 1.219 148 G CA 0.205 45.266 45.100 -0.064 0.000 0.901 148 G HN 1.433 nan 8.290 nan 0.000 0.548 149 G N -1.639 107.164 108.800 0.006 0.000 2.757 149 G HA2 0.212 4.172 3.960 0.000 0.000 0.638 149 G HA3 0.212 4.172 3.960 0.000 0.000 0.638 149 G C -0.319 174.607 174.900 0.044 0.000 1.344 149 G CA -0.097 45.025 45.100 0.038 0.000 0.855 149 G HN 1.210 nan 8.290 nan 0.000 0.537 150 T N 1.481 116.069 114.554 0.057 0.000 2.792 150 T HA 0.536 4.886 4.350 0.000 0.000 0.280 150 T C 0.931 175.687 174.700 0.093 0.000 0.990 150 T CA -0.592 61.547 62.100 0.066 0.000 0.960 150 T CB 1.144 70.042 68.868 0.049 0.000 0.939 150 T HN 0.619 nan 8.240 nan 0.000 0.439 151 I N 2.914 123.563 120.570 0.131 0.000 2.919 151 I HA 0.107 4.277 4.170 0.000 0.000 0.303 151 I C 1.639 177.816 176.117 0.099 0.000 1.221 151 I CA 1.482 62.862 61.300 0.133 0.000 1.444 151 I CB -0.366 37.737 38.000 0.172 0.000 1.331 151 I HN 1.095 nan 8.210 nan 0.000 0.572 152 G N 5.414 114.263 108.800 0.081 0.000 2.307 152 G HA2 -0.178 3.783 3.960 0.000 0.000 0.210 152 G HA3 -0.178 3.783 3.960 0.000 0.000 0.210 152 G C 0.083 175.018 174.900 0.058 0.000 1.005 152 G CA -0.382 44.755 45.100 0.062 0.000 0.634 152 G HN 0.521 nan 8.290 nan 0.000 0.496 153 D N 0.555 120.994 120.400 0.065 0.000 2.350 153 D HA 0.478 5.118 4.640 0.000 0.000 0.249 153 D C 1.852 178.191 176.300 0.065 0.000 1.119 153 D CA -0.424 53.611 54.000 0.060 0.000 0.886 153 D CB 1.094 41.932 40.800 0.062 0.000 1.195 153 D HN 0.192 nan 8.370 nan 0.000 0.437 154 I N 1.547 122.148 120.570 0.052 0.000 2.248 154 I HA -0.331 3.839 4.170 0.000 0.000 0.248 154 I C 2.318 178.469 176.117 0.057 0.000 1.107 154 I CA 1.338 62.666 61.300 0.047 0.000 1.373 154 I CB -0.165 37.853 38.000 0.030 0.000 1.055 154 I HN 0.552 nan 8.210 nan 0.000 0.418 155 E N 0.776 121.016 120.200 0.068 0.000 2.204 155 E HA -0.155 4.195 4.350 0.000 0.000 0.195 155 E C 2.054 178.756 176.600 0.169 0.000 0.990 155 E CA 1.309 57.763 56.400 0.089 0.000 0.821 155 E CB -0.426 29.327 29.700 0.088 0.000 0.750 155 E HN 0.513 nan 8.360 nan 0.000 0.477 156 G N 0.698 109.603 108.800 0.175 0.000 2.939 156 G HA2 0.035 3.995 3.960 0.000 0.000 0.210 156 G HA3 0.035 3.995 3.960 0.000 0.000 0.210 156 G C 1.497 176.542 174.900 0.243 0.000 1.160 156 G CA -0.034 45.227 45.100 0.269 0.000 0.770 156 G HN 0.098 nan 8.290 nan 0.000 0.543 157 M N 0.593 120.269 119.600 0.127 0.000 2.254 157 M HA 0.028 4.508 4.480 0.000 0.000 0.265 157 M C -0.616 175.692 176.300 0.013 0.000 1.066 157 M CA 0.996 56.344 55.300 0.080 0.000 1.123 157 M CB -1.221 31.410 32.600 0.051 0.000 1.388 157 M HN -0.009 nan 8.290 nan 0.000 0.425 158 P HA -0.094 nan 4.420 nan 0.000 0.218 158 P C 1.178 178.286 177.300 -0.319 0.000 1.149 158 P CA 1.353 64.287 63.100 -0.276 0.000 0.817 158 P CB -0.146 31.283 31.700 -0.452 0.000 0.785 159 F N -1.395 118.585 119.950 0.050 0.000 2.187 159 F HA -0.101 4.426 4.527 0.000 0.000 0.295 159 F C 2.289 178.192 175.800 0.171 0.000 1.091 159 F CA 0.644 58.679 58.000 0.058 0.000 1.308 159 F CB -1.323 37.766 39.000 0.148 0.000 1.030 159 F HN -0.323 nan 8.300 nan 0.000 0.487 160 V N 0.155 120.284 119.914 0.358 0.000 2.343 160 V HA -0.283 3.837 4.120 0.000 0.000 0.247 160 V C 2.319 178.539 176.094 0.210 0.000 1.051 160 V CA 2.171 64.663 62.300 0.320 0.000 1.036 160 V CB -0.607 31.347 31.823 0.218 0.000 0.654 160 V HN 0.244 nan 8.190 nan 0.000 0.451 161 E N 0.931 121.190 120.200 0.098 0.000 2.106 161 E HA -0.144 4.206 4.350 0.000 0.000 0.192 161 E C 2.106 178.706 176.600 -0.001 0.000 0.984 161 E CA 1.521 57.947 56.400 0.043 0.000 0.806 161 E CB -0.473 29.225 29.700 -0.003 0.000 0.750 161 E HN 0.510 nan 8.360 nan 0.000 0.458 162 A N -0.346 122.418 122.820 -0.093 0.000 1.902 162 A HA -0.125 4.195 4.320 0.000 0.000 0.217 162 A C 1.967 179.408 177.584 -0.238 0.000 1.181 162 A CA 1.484 53.378 52.037 -0.238 0.000 0.623 162 A CB -0.847 17.895 19.000 -0.431 0.000 0.818 162 A HN 0.351 nan 8.150 nan 0.000 0.443 163 F N -0.556 119.435 119.950 0.068 0.000 2.293 163 F HA 0.057 4.585 4.527 0.000 0.000 0.297 163 F C 2.287 178.065 175.800 -0.036 0.000 1.089 163 F CA 1.026 59.058 58.000 0.054 0.000 1.377 163 F CB -0.410 38.696 39.000 0.178 0.000 1.051 163 F HN 0.178 nan 8.300 nan 0.000 0.511 164 R N 0.585 121.182 120.500 0.162 0.000 2.096 164 R HA -0.224 4.117 4.340 0.000 0.000 0.240 164 R C 2.022 178.369 176.300 0.078 0.000 1.139 164 R CA 2.006 58.157 56.100 0.085 0.000 0.952 164 R CB -0.275 30.101 30.300 0.127 0.000 0.854 164 R HN 0.349 nan 8.270 nan 0.000 0.436 165 Q N -0.988 118.886 119.800 0.123 0.000 2.123 165 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 165 Q C 1.884 177.953 176.000 0.115 0.000 0.966 165 Q CA 1.404 57.317 55.803 0.183 0.000 0.845 165 Q CB -0.087 28.705 28.738 0.090 0.000 0.907 165 Q HN 0.353 nan 8.270 nan 0.000 0.439 166 F N 2.323 122.182 119.950 -0.151 0.000 2.186 166 F HA -0.237 4.290 4.527 0.000 0.000 0.299 166 F C 2.582 178.142 175.800 -0.401 0.000 1.090 166 F CA 1.654 59.509 58.000 -0.241 0.000 1.307 166 F CB 0.000 38.849 39.000 -0.251 0.000 1.019 166 F HN 0.082 nan 8.300 nan 0.000 0.489 167 Q N -0.556 118.866 119.800 -0.630 0.000 2.234 167 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 167 Q C 1.737 177.392 176.000 -0.575 0.000 0.980 167 Q CA 1.863 57.145 55.803 -0.868 0.000 0.869 167 Q CB -0.921 27.277 28.738 -0.900 0.000 0.912 167 Q HN 0.447 nan 8.270 nan 0.000 0.436 168 F N 1.277 121.084 119.950 -0.239 0.000 2.234 168 F HA 0.082 4.609 4.527 0.000 0.000 0.296 168 F C 2.271 177.955 175.800 -0.194 0.000 1.089 168 F CA 0.967 58.869 58.000 -0.162 0.000 1.343 168 F CB -0.082 38.854 39.000 -0.107 0.000 1.040 168 F HN -0.028 nan 8.300 nan 0.000 0.498 169 K N 0.585 120.919 120.400 -0.110 0.000 2.002 169 K HA 0.011 4.331 4.320 0.000 0.000 0.209 169 K C 1.218 177.659 176.600 -0.265 0.000 1.048 169 K CA 0.872 57.044 56.287 -0.192 0.000 0.930 169 K CB -0.558 31.789 32.500 -0.256 0.000 0.714 169 K HN 0.160 nan 8.250 nan 0.000 0.438 170 A N 2.144 124.669 122.820 -0.491 0.000 2.448 170 A HA 0.035 4.355 4.320 0.000 0.000 0.239 170 A C -0.225 177.276 177.584 -0.137 0.000 1.080 170 A CA 0.051 51.900 52.037 -0.314 0.000 0.779 170 A CB 0.135 18.919 19.000 -0.361 0.000 1.026 170 A HN 0.192 nan 8.150 nan 0.000 0.499 171 K N 0.003 120.379 120.400 -0.040 0.000 2.187 171 K HA 0.130 4.450 4.320 0.000 0.000 0.247 171 K C 1.409 178.016 176.600 0.011 0.000 1.019 171 K CA -0.237 56.047 56.287 -0.004 0.000 0.893 171 K CB 0.483 32.995 32.500 0.021 0.000 1.025 171 K HN 0.730 nan 8.250 nan 0.000 0.500 172 R N 1.594 122.100 120.500 0.010 0.000 2.092 172 R HA -0.156 4.184 4.340 0.000 0.000 0.231 172 R C 1.385 177.693 176.300 0.015 0.000 1.119 172 R CA 1.928 58.039 56.100 0.019 0.000 0.970 172 R CB 0.033 30.335 30.300 0.002 0.000 0.864 172 R HN 0.767 nan 8.270 nan 0.000 0.440 173 E N -0.586 119.590 120.200 -0.042 0.000 2.526 173 E HA -0.063 4.287 4.350 0.000 0.000 0.198 173 E C 0.132 176.718 176.600 -0.024 0.000 1.091 173 E CA 0.424 56.745 56.400 -0.132 0.000 0.880 173 E CB 0.105 29.668 29.700 -0.228 0.000 0.873 173 E HN 0.280 nan 8.360 nan 0.000 0.527 174 N N 0.044 118.788 118.700 0.074 0.000 2.197 174 N HA 0.177 4.918 4.740 0.000 0.000 0.228 174 N C -1.392 174.320 175.510 0.338 0.000 1.212 174 N CA -0.033 53.110 53.050 0.155 0.000 0.883 174 N CB 0.704 39.289 38.487 0.164 0.000 1.107 174 N HN 0.155 nan 8.380 nan 0.000 0.519 175 F N 1.619 121.630 119.950 0.102 0.000 2.622 175 F HA 0.471 4.999 4.527 0.000 0.000 0.318 175 F C -1.059 174.795 175.800 0.091 0.000 1.135 175 F CA -1.075 57.016 58.000 0.151 0.000 1.015 175 F CB 0.837 39.910 39.000 0.122 0.000 1.275 175 F HN 0.076 nan 8.300 nan 0.000 0.457 176 C N 2.981 122.020 119.300 -0.434 0.000 3.291 176 C HA 0.938 5.398 4.460 0.000 0.000 0.316 176 C C -1.339 173.354 174.990 -0.495 0.000 1.391 176 C CA -0.733 58.144 59.018 -0.235 0.000 1.394 176 C CB 1.273 29.044 27.740 0.050 0.000 1.744 176 C HN 1.074 nan 8.230 nan 0.000 0.461 177 N N -0.362 118.239 118.700 -0.166 0.000 2.242 177 N HA 0.785 5.525 4.740 0.000 0.000 0.292 177 N C -1.640 173.877 175.510 0.012 0.000 1.125 177 N CA -0.742 52.230 53.050 -0.130 0.000 0.783 177 N CB 1.458 39.917 38.487 -0.046 0.000 1.558 177 N HN 0.840 nan 8.380 nan 0.000 0.472 178 I N 0.897 121.480 120.570 0.023 0.000 2.465 178 I HA 0.279 4.449 4.170 0.000 0.000 0.291 178 I C -1.039 175.134 176.117 0.094 0.000 1.014 178 I CA -0.849 60.486 61.300 0.058 0.000 1.093 178 I CB 1.697 39.735 38.000 0.063 0.000 1.267 178 I HN 0.698 nan 8.210 nan 0.000 0.431 179 H N 5.496 124.555 119.070 -0.017 0.000 2.587 179 H HA 0.536 5.093 4.556 0.000 0.000 0.325 179 H C -1.399 173.919 175.328 -0.017 0.000 1.012 179 H CA -0.481 55.560 56.048 -0.011 0.000 1.213 179 H CB 1.409 31.170 29.762 -0.001 0.000 1.431 179 H HN 0.241 nan 8.280 nan 0.000 0.492 180 V N 4.880 124.565 119.914 -0.382 0.000 2.348 180 V HA 0.402 4.522 4.120 0.000 0.000 0.270 180 V C 0.155 176.013 176.094 -0.394 0.000 1.037 180 V CA -0.345 61.785 62.300 -0.283 0.000 0.872 180 V CB 0.694 32.420 31.823 -0.162 0.000 1.002 180 V HN 0.796 nan 8.190 nan 0.000 0.464 181 S N 4.264 119.809 115.700 -0.259 0.000 2.569 181 S HA 0.738 5.208 4.470 0.000 0.000 0.280 181 S C -1.153 173.397 174.600 -0.084 0.000 1.111 181 S CA -0.622 57.464 58.200 -0.190 0.000 0.887 181 S CB 1.743 64.874 63.200 -0.115 0.000 1.095 181 S HN 0.623 nan 8.310 nan 0.000 0.476 182 L N 4.152 125.344 121.223 -0.052 0.000 2.290 182 L HA 0.605 4.946 4.340 0.000 0.000 0.284 182 L C -0.942 175.917 176.870 -0.019 0.000 1.078 182 L CA 0.035 54.856 54.840 -0.031 0.000 0.815 182 L CB 1.147 43.192 42.059 -0.023 0.000 1.162 182 L HN 0.453 nan 8.230 nan 0.000 0.435 183 V N 8.206 128.109 119.914 -0.017 0.000 2.259 183 V HA 0.380 4.500 4.120 0.000 0.000 0.267 183 V C -1.908 174.178 176.094 -0.014 0.000 1.051 183 V CA -1.250 61.041 62.300 -0.014 0.000 0.830 183 V CB 0.519 32.336 31.823 -0.011 0.000 1.080 183 V HN 0.744 nan 8.190 nan 0.000 0.467 184 P HA 0.317 nan 4.420 nan 0.000 0.276 184 P C -0.933 176.358 177.300 -0.016 0.000 1.261 184 P CA -0.563 62.529 63.100 -0.014 0.000 0.800 184 P CB 1.191 32.883 31.700 -0.014 0.000 1.066 185 Q N 0.838 120.630 119.800 -0.015 0.000 2.444 185 Q HA 0.311 4.651 4.340 0.000 0.000 0.239 185 Q C -1.369 174.623 176.000 -0.014 0.000 0.853 185 Q CA -0.411 55.383 55.803 -0.016 0.000 0.856 185 Q CB 0.819 29.548 28.738 -0.016 0.000 1.413 185 Q HN 0.336 nan 8.270 nan 0.000 0.437 186 L N 2.570 123.784 121.223 -0.015 0.000 2.453 186 L HA 0.128 4.468 4.340 0.000 0.000 0.272 186 L C 1.682 178.544 176.870 -0.013 0.000 1.182 186 L CA 0.273 55.106 54.840 -0.013 0.000 0.858 186 L CB 0.956 43.007 42.059 -0.013 0.000 1.120 186 L HN 0.861 nan 8.230 nan 0.000 0.474 187 S N 1.714 117.408 115.700 -0.011 0.000 2.423 187 S HA -0.183 4.287 4.470 0.000 0.000 0.231 187 S C 1.895 176.489 174.600 -0.011 0.000 1.014 187 S CA 0.633 58.826 58.200 -0.011 0.000 0.965 187 S CB -0.257 62.938 63.200 -0.010 0.000 0.785 187 S HN 0.765 nan 8.310 nan 0.000 0.495 188 A N 2.278 125.092 122.820 -0.010 0.000 1.892 188 A HA -0.123 4.197 4.320 0.000 0.000 0.218 188 A C 2.584 180.161 177.584 -0.011 0.000 1.188 188 A CA 2.598 54.629 52.037 -0.010 0.000 0.631 188 A CB -1.513 17.481 19.000 -0.009 0.000 0.822 188 A HN 0.820 nan 8.150 nan 0.000 0.447 189 T N -5.691 108.855 114.554 -0.013 0.000 3.034 189 T HA 0.421 4.771 4.350 0.000 0.000 0.248 189 T C 1.571 176.261 174.700 -0.015 0.000 1.040 189 T CA 1.115 63.207 62.100 -0.014 0.000 1.107 189 T CB 0.038 68.897 68.868 -0.015 0.000 0.932 189 T HN 1.818 nan 8.240 nan 0.000 0.474 190 G N 1.730 110.521 108.800 -0.016 0.000 2.148 190 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 190 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 190 G C -0.271 174.617 174.900 -0.020 0.000 0.981 190 G CA 0.152 45.241 45.100 -0.018 0.000 0.670 190 G HN 0.676 nan 8.290 nan 0.000 0.528 191 E N 0.838 121.025 120.200 -0.020 0.000 2.152 191 E HA 0.356 4.706 4.350 0.000 0.000 0.285 191 E C 0.474 177.059 176.600 -0.025 0.000 1.043 191 E CA -0.293 56.093 56.400 -0.023 0.000 0.839 191 E CB 0.602 30.287 29.700 -0.025 0.000 1.069 191 E HN 0.545 nan 8.360 nan 0.000 0.399 192 Q N 2.793 122.577 119.800 -0.025 0.000 2.332 192 Q HA 0.141 4.481 4.340 0.000 0.000 0.263 192 Q C -0.348 175.632 176.000 -0.033 0.000 0.979 192 Q CA 0.027 55.815 55.803 -0.025 0.000 0.885 192 Q CB 0.787 29.512 28.738 -0.022 0.000 1.218 192 Q HN 0.097 nan 8.270 nan 0.000 0.405 193 K N 1.386 121.765 120.400 -0.035 0.000 2.270 193 K HA 0.233 4.553 4.320 0.000 0.000 0.255 193 K C 0.507 177.078 176.600 -0.049 0.000 0.936 193 K CA -0.361 55.897 56.287 -0.049 0.000 0.809 193 K CB 1.818 34.291 32.500 -0.046 0.000 1.131 193 K HN 0.746 nan 8.250 nan 0.000 0.427 194 T N -2.373 112.137 114.554 -0.072 0.000 3.014 194 T HA 0.036 4.387 4.350 0.000 0.000 0.250 194 T C 1.502 176.162 174.700 -0.067 0.000 1.060 194 T CA 0.106 62.169 62.100 -0.063 0.000 1.040 194 T CB 0.295 69.120 68.868 -0.073 0.000 0.971 194 T HN 0.535 nan 8.240 nan 0.000 0.497 195 K N 1.941 122.287 120.400 -0.089 0.000 2.044 195 K HA -0.062 4.258 4.320 0.000 0.000 0.210 195 K C -0.833 175.747 176.600 -0.033 0.000 1.049 195 K CA 1.540 57.781 56.287 -0.077 0.000 0.927 195 K CB -0.920 31.531 32.500 -0.082 0.000 0.713 195 K HN 0.279 nan 8.250 nan 0.000 0.443 196 P HA -0.101 nan 4.420 nan 0.000 0.216 196 P C 0.898 178.209 177.300 0.019 0.000 1.150 196 P CA 1.473 64.573 63.100 -0.001 0.000 0.837 196 P CB 0.004 31.703 31.700 -0.003 0.000 0.786 197 T N -0.887 113.677 114.554 0.017 0.000 2.857 197 T HA -0.139 4.211 4.350 0.000 0.000 0.266 197 T C 1.818 176.545 174.700 0.046 0.000 1.048 197 T CA 1.125 63.252 62.100 0.046 0.000 1.139 197 T CB -0.552 68.336 68.868 0.034 0.000 0.874 197 T HN 0.261 nan 8.240 nan 0.000 0.455 198 Q N 0.913 120.723 119.800 0.017 0.000 2.061 198 Q HA -0.123 4.218 4.340 0.000 0.000 0.204 198 Q C 2.299 178.305 176.000 0.010 0.000 0.984 198 Q CA 1.244 57.053 55.803 0.010 0.000 0.846 198 Q CB -0.177 28.563 28.738 0.003 0.000 0.902 198 Q HN 0.422 nan 8.270 nan 0.000 0.421 199 N N -0.121 118.587 118.700 0.014 0.000 2.244 199 N HA -0.103 4.637 4.740 0.000 0.000 0.183 199 N C 1.745 177.271 175.510 0.026 0.000 1.016 199 N CA 0.960 54.020 53.050 0.017 0.000 0.866 199 N CB -0.246 38.251 38.487 0.016 0.000 0.980 199 N HN 0.068 nan 8.380 nan 0.000 0.430 200 S N 0.195 115.925 115.700 0.051 0.000 2.371 200 S HA 0.000 4.470 4.470 0.000 0.000 0.224 200 S C 2.051 176.643 174.600 -0.013 0.000 1.029 200 S CA 0.544 58.796 58.200 0.087 0.000 0.978 200 S CB -0.171 63.166 63.200 0.229 0.000 0.833 200 S HN 0.024 nan 8.310 nan 0.000 0.466 201 V N 2.579 122.480 119.914 -0.021 0.000 2.407 201 V HA -0.111 4.009 4.120 0.000 0.000 0.248 201 V C 2.659 178.705 176.094 -0.080 0.000 1.055 201 V CA 2.121 64.356 62.300 -0.109 0.000 1.049 201 V CB -0.725 31.079 31.823 -0.032 0.000 0.662 201 V HN 0.502 nan 8.190 nan 0.000 0.455 202 R N 0.415 120.896 120.500 -0.032 0.000 2.092 202 R HA -0.125 4.215 4.340 0.000 0.000 0.231 202 R C 2.196 178.493 176.300 -0.006 0.000 1.119 202 R CA 1.613 57.709 56.100 -0.008 0.000 0.970 202 R CB -0.370 29.934 30.300 0.008 0.000 0.864 202 R HN 0.461 nan 8.270 nan 0.000 0.440 203 A N 1.174 123.987 122.820 -0.011 0.000 1.969 203 A HA -0.122 4.198 4.320 0.000 0.000 0.218 203 A C 2.006 179.581 177.584 -0.015 0.000 1.169 203 A CA 0.977 53.014 52.037 -0.000 0.000 0.635 203 A CB -0.421 18.587 19.000 0.014 0.000 0.810 203 A HN 0.390 nan 8.150 nan 0.000 0.445 204 L N -0.662 120.516 121.223 -0.074 0.000 2.072 204 L HA 0.001 4.342 4.340 0.000 0.000 0.205 204 L C 2.332 179.186 176.870 -0.027 0.000 1.079 204 L CA 1.973 56.758 54.840 -0.090 0.000 0.752 204 L CB -0.563 41.335 42.059 -0.268 0.000 0.906 204 L HN 0.305 nan 8.230 nan 0.000 0.436 205 R N -0.311 120.174 120.500 -0.024 0.000 2.081 205 R HA -0.071 4.269 4.340 0.000 0.000 0.235 205 R C 2.233 178.552 176.300 0.033 0.000 1.131 205 R CA 1.417 57.526 56.100 0.015 0.000 0.960 205 R CB -1.089 29.224 30.300 0.022 0.000 0.856 205 R HN 0.532 nan 8.270 nan 0.000 0.436 206 G N -0.058 108.758 108.800 0.027 0.000 2.442 206 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 206 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 206 G C 1.124 176.050 174.900 0.043 0.000 1.141 206 G CA 0.814 45.935 45.100 0.035 0.000 0.763 206 G HN 0.301 nan 8.290 nan 0.000 0.554 207 L N 0.079 121.329 121.223 0.045 0.000 2.591 207 L HA 0.322 4.662 4.340 0.000 0.000 0.228 207 L C 1.911 178.826 176.870 0.076 0.000 1.133 207 L CA 0.457 55.333 54.840 0.060 0.000 0.880 207 L CB 0.201 42.299 42.059 0.066 0.000 1.033 207 L HN 0.393 nan 8.230 nan 0.000 0.450 208 G N 0.107 108.950 108.800 0.073 0.000 2.184 208 G HA2 -0.199 3.762 3.960 0.000 0.000 0.206 208 G HA3 -0.199 3.762 3.960 0.000 0.000 0.206 208 G C -0.099 174.847 174.900 0.077 0.000 0.995 208 G CA -0.541 44.613 45.100 0.090 0.000 0.651 208 G HN 0.147 nan 8.290 nan 0.000 0.511 209 L N 1.168 122.434 121.223 0.073 0.000 2.334 209 L HA 0.764 5.104 4.340 0.000 0.000 0.276 209 L C 0.081 176.981 176.870 0.050 0.000 1.014 209 L CA -0.841 54.047 54.840 0.079 0.000 0.815 209 L CB 2.170 44.301 42.059 0.122 0.000 1.268 209 L HN 0.131 nan 8.230 nan 0.000 0.428 210 S N 4.225 119.960 115.700 0.059 0.000 2.530 210 S HA 0.527 4.997 4.470 0.000 0.000 0.322 210 S C -2.494 172.138 174.600 0.054 0.000 1.085 210 S CA -1.477 56.750 58.200 0.046 0.000 1.096 210 S CB 1.220 64.452 63.200 0.053 0.000 0.988 210 S HN 0.280 nan 8.310 nan 0.000 0.466 211 P HA 0.200 nan 4.420 nan 0.000 0.271 211 P C -0.181 177.149 177.300 0.049 0.000 1.220 211 P CA -0.077 63.048 63.100 0.042 0.000 0.768 211 P CB 0.666 32.386 31.700 0.034 0.000 0.848 212 D N 2.198 122.639 120.400 0.068 0.000 2.277 212 D HA 0.049 4.690 4.640 0.000 0.000 0.208 212 D C 0.595 176.861 176.300 -0.055 0.000 0.962 212 D CA 1.016 55.071 54.000 0.091 0.000 0.865 212 D CB 0.485 41.409 40.800 0.206 0.000 0.939 212 D HN 0.328 nan 8.370 nan 0.000 0.510 213 L N 1.118 122.293 121.223 -0.079 0.000 2.436 213 L HA 0.438 4.778 4.340 0.000 0.000 0.268 213 L C -0.807 176.026 176.870 -0.063 0.000 0.974 213 L CA -0.635 54.095 54.840 -0.183 0.000 0.826 213 L CB 2.988 44.888 42.059 -0.265 0.000 1.291 213 L HN -0.260 nan 8.230 nan 0.000 0.406 214 I N 3.553 124.084 120.570 -0.065 0.000 2.328 214 I HA 0.260 4.430 4.170 0.000 0.000 0.287 214 I C -0.286 175.805 176.117 -0.043 0.000 1.012 214 I CA -0.690 60.608 61.300 -0.004 0.000 1.195 214 I CB 1.804 39.816 38.000 0.019 0.000 1.350 214 I HN 0.186 nan 8.210 nan 0.000 0.464 215 V N 6.131 126.016 119.914 -0.047 0.000 2.353 215 V HA 0.131 4.251 4.120 0.000 0.000 0.264 215 V C 0.049 176.105 176.094 -0.063 0.000 1.049 215 V CA -0.427 61.835 62.300 -0.064 0.000 0.896 215 V CB 0.712 32.494 31.823 -0.068 0.000 1.025 215 V HN 0.792 nan 8.190 nan 0.000 0.475 216 C N 6.966 126.238 119.300 -0.047 0.000 2.373 216 C HA 0.446 4.906 4.460 0.000 0.000 0.354 216 C C 0.752 175.723 174.990 -0.032 0.000 1.249 216 C CA -1.013 57.984 59.018 -0.035 0.000 1.784 216 C CB -0.682 27.047 27.740 -0.018 0.000 2.408 216 C HN 0.682 nan 8.230 nan 0.000 0.542 217 R N 2.785 123.263 120.500 -0.037 0.000 2.265 217 R HA 0.590 4.930 4.340 0.000 0.000 0.319 217 R C -0.132 176.162 176.300 -0.009 0.000 1.006 217 R CA 0.205 56.287 56.100 -0.030 0.000 0.880 217 R CB 1.778 32.051 30.300 -0.045 0.000 1.077 217 R HN 0.922 nan 8.270 nan 0.000 0.454 218 S N -0.205 115.504 115.700 0.015 0.000 2.588 218 S HA 0.283 4.753 4.470 0.000 0.000 0.275 218 S C 0.589 175.213 174.600 0.040 0.000 1.130 218 S CA -0.823 57.390 58.200 0.022 0.000 0.855 218 S CB 1.906 65.121 63.200 0.024 0.000 1.116 218 S HN 0.357 nan 8.310 nan 0.000 0.472 219 S N 1.255 116.968 115.700 0.022 0.000 2.368 219 S HA 0.052 4.522 4.470 0.000 0.000 0.225 219 S C 1.166 175.780 174.600 0.025 0.000 1.030 219 S CA 1.523 59.736 58.200 0.022 0.000 0.999 219 S CB -0.438 62.765 63.200 0.004 0.000 0.844 219 S HN 1.081 nan 8.310 nan 0.000 0.459 220 T N -0.550 114.002 114.554 -0.003 0.000 2.930 220 T HA 0.572 4.922 4.350 0.000 0.000 0.290 220 T C -3.348 171.295 174.700 -0.096 0.000 1.052 220 T CA -2.618 59.445 62.100 -0.062 0.000 1.017 220 T CB 1.515 70.344 68.868 -0.065 0.000 1.137 220 T HN -0.223 nan 8.240 nan 0.000 0.511 221 P HA 0.220 nan 4.420 nan 0.000 0.266 221 P C -0.366 176.885 177.300 -0.082 0.000 1.195 221 P CA -0.212 62.731 63.100 -0.262 0.000 0.768 221 P CB 0.170 31.620 31.700 -0.417 0.000 0.838 222 I N 3.108 123.673 120.570 -0.008 0.000 2.471 222 I HA 0.053 4.223 4.170 0.000 0.000 0.286 222 I C 1.292 177.401 176.117 -0.014 0.000 1.079 222 I CA -0.138 61.159 61.300 -0.006 0.000 1.398 222 I CB 0.319 38.326 38.000 0.011 0.000 1.403 222 I HN 0.271 nan 8.210 nan 0.000 0.530 223 E N 5.151 125.340 120.200 -0.019 0.000 2.342 223 E HA 0.168 4.518 4.350 0.000 0.000 0.257 223 E C 0.657 177.253 176.600 -0.006 0.000 1.150 223 E CA -0.334 56.056 56.400 -0.017 0.000 0.926 223 E CB 0.833 30.521 29.700 -0.020 0.000 1.074 223 E HN 0.498 nan 8.360 nan 0.000 0.449 224 M N 0.534 120.131 119.600 -0.004 0.000 2.132 224 M HA -0.088 4.392 4.480 0.000 0.000 0.263 224 M C 2.028 178.332 176.300 0.007 0.000 1.065 224 M CA 1.820 57.121 55.300 0.001 0.000 1.122 224 M CB -0.596 32.005 32.600 0.001 0.000 1.365 224 M HN 0.602 nan 8.290 nan 0.000 0.411 225 A N 0.318 123.141 122.820 0.007 0.000 1.884 225 A HA -0.157 4.164 4.320 0.000 0.000 0.219 225 A C 2.382 179.977 177.584 0.018 0.000 1.197 225 A CA 2.415 54.460 52.037 0.013 0.000 0.637 225 A CB -1.298 17.707 19.000 0.008 0.000 0.827 225 A HN 0.308 nan 8.150 nan 0.000 0.450 226 V N 0.066 119.985 119.914 0.007 0.000 2.427 226 V HA -0.223 3.897 4.120 0.000 0.000 0.248 226 V C 2.500 178.603 176.094 0.015 0.000 1.051 226 V CA 2.234 64.537 62.300 0.006 0.000 1.048 226 V CB -0.658 31.161 31.823 -0.007 0.000 0.666 226 V HN 0.660 nan 8.190 nan 0.000 0.456 227 K N 0.083 120.490 120.400 0.012 0.000 2.057 227 K HA -0.233 4.087 4.320 0.000 0.000 0.207 227 K C 2.247 178.860 176.600 0.022 0.000 1.049 227 K CA 1.754 58.048 56.287 0.011 0.000 0.931 227 K CB -0.090 32.412 32.500 0.004 0.000 0.714 227 K HN 0.516 nan 8.250 nan 0.000 0.440 228 E N 0.606 120.824 120.200 0.029 0.000 2.152 228 E HA -0.194 4.157 4.350 0.000 0.000 0.192 228 E C 1.864 178.510 176.600 0.076 0.000 0.983 228 E CA 0.957 57.381 56.400 0.040 0.000 0.818 228 E CB 0.165 29.887 29.700 0.036 0.000 0.758 228 E HN 0.182 nan 8.360 nan 0.000 0.467 229 K N 0.380 120.838 120.400 0.097 0.000 2.097 229 K HA -0.127 4.193 4.320 0.000 0.000 0.206 229 K C 2.037 178.762 176.600 0.209 0.000 1.049 229 K CA 1.037 57.434 56.287 0.184 0.000 0.933 229 K CB -0.016 32.545 32.500 0.103 0.000 0.717 229 K HN 0.097 nan 8.250 nan 0.000 0.442 230 I N -0.017 120.615 120.570 0.103 0.000 2.252 230 I HA -0.263 3.907 4.170 0.000 0.000 0.245 230 I C 2.455 178.613 176.117 0.069 0.000 1.102 230 I CA 1.023 62.370 61.300 0.078 0.000 1.385 230 I CB -0.327 37.693 38.000 0.033 0.000 1.064 230 I HN 0.198 nan 8.210 nan 0.000 0.414 231 S N 0.611 116.342 115.700 0.051 0.000 2.353 231 S HA -0.234 4.237 4.470 0.000 0.000 0.222 231 S C 2.196 176.818 174.600 0.037 0.000 1.035 231 S CA 1.444 59.664 58.200 0.033 0.000 1.025 231 S CB -0.128 63.085 63.200 0.021 0.000 0.902 231 S HN 0.225 nan 8.310 nan 0.000 0.440 232 M N -0.307 119.318 119.600 0.042 0.000 2.084 232 M HA -0.093 4.387 4.480 0.000 0.000 0.259 232 M C 2.075 178.298 176.300 -0.130 0.000 1.072 232 M CA 1.827 57.099 55.300 -0.047 0.000 1.107 232 M CB -1.219 31.338 32.600 -0.073 0.000 1.299 232 M HN 0.425 nan 8.290 nan 0.000 0.413 233 F N -0.265 119.656 119.950 -0.047 0.000 2.234 233 F HA -0.061 4.466 4.527 0.000 0.000 0.296 233 F C 1.858 177.480 175.800 -0.296 0.000 1.089 233 F CA 0.022 57.948 58.000 -0.123 0.000 1.343 233 F CB -0.361 38.595 39.000 -0.073 0.000 1.040 233 F HN 0.153 nan 8.300 nan 0.000 0.498 234 C N -0.798 118.467 119.300 -0.059 0.000 2.553 234 C HA 0.163 4.624 4.460 0.000 0.000 0.345 234 C C 0.399 175.274 174.990 -0.192 0.000 1.369 234 C CA -0.447 58.466 59.018 -0.174 0.000 2.447 234 C CB -0.258 27.459 27.740 -0.039 0.000 2.358 234 C HN 0.326 nan 8.230 nan 0.000 0.676 235 H N -0.349 118.730 119.070 0.015 0.000 2.340 235 H HA 0.531 5.087 4.556 0.000 0.000 0.233 235 H C -0.258 175.069 175.328 -0.002 0.000 1.435 235 H CA -0.300 55.745 56.048 -0.005 0.000 1.389 235 H CB 0.479 30.237 29.762 -0.006 0.000 1.491 235 H HN 0.556 nan 8.280 nan 0.000 0.518 236 V N -1.294 118.678 119.914 0.096 0.000 3.188 236 V HA 0.449 4.569 4.120 0.000 0.000 0.305 236 V C -0.472 175.638 176.094 0.027 0.000 1.232 236 V CA -1.316 61.014 62.300 0.049 0.000 1.043 236 V CB 2.237 34.072 31.823 0.020 0.000 1.068 236 V HN 0.380 nan 8.190 nan 0.000 0.439 237 N N 1.983 120.692 118.700 0.014 0.000 2.444 237 N HA 0.336 5.076 4.740 0.000 0.000 0.255 237 N C -1.958 173.543 175.510 -0.015 0.000 1.255 237 N CA -1.140 51.914 53.050 0.006 0.000 0.933 237 N CB 1.215 39.711 38.487 0.016 0.000 1.143 237 N HN 0.505 nan 8.380 nan 0.000 0.453 238 P HA -0.196 nan 4.420 nan 0.000 0.216 238 P C 1.174 178.445 177.300 -0.047 0.000 1.153 238 P CA 1.462 64.549 63.100 -0.020 0.000 0.858 238 P CB 0.128 31.823 31.700 -0.009 0.000 0.789 239 E N 0.079 120.248 120.200 -0.053 0.000 2.472 239 E HA -0.197 4.153 4.350 0.000 0.000 0.200 239 E C 1.343 177.821 176.600 -0.204 0.000 1.046 239 E CA 0.862 57.209 56.400 -0.089 0.000 0.871 239 E CB -0.575 29.101 29.700 -0.040 0.000 0.806 239 E HN 0.389 nan 8.360 nan 0.000 0.533 240 Q N 0.555 120.233 119.800 -0.204 0.000 2.360 240 Q HA 0.135 4.475 4.340 0.000 0.000 0.202 240 Q C -0.215 175.662 176.000 -0.206 0.000 0.915 240 Q CA -0.016 55.603 55.803 -0.305 0.000 0.943 240 Q CB 1.221 29.834 28.738 -0.209 0.000 1.064 240 Q HN 0.084 nan 8.270 nan 0.000 0.511 241 V N 2.430 122.263 119.914 -0.135 0.000 2.318 241 V HA 0.199 4.319 4.120 0.000 0.000 0.271 241 V C -0.317 175.719 176.094 -0.096 0.000 1.030 241 V CA -0.309 61.938 62.300 -0.089 0.000 0.844 241 V CB 0.934 32.730 31.823 -0.046 0.000 1.015 241 V HN 0.154 nan 8.190 nan 0.000 0.460 242 I N 4.170 124.678 120.570 -0.104 0.000 2.354 242 I HA 0.370 4.540 4.170 0.000 0.000 0.292 242 I C 0.042 176.121 176.117 -0.063 0.000 0.989 242 I CA -0.247 60.996 61.300 -0.095 0.000 1.188 242 I CB 1.452 39.378 38.000 -0.123 0.000 1.342 242 I HN 0.519 nan 8.210 nan 0.000 0.457 243 C N 7.222 126.496 119.300 -0.042 0.000 2.295 243 C HA 0.579 5.039 4.460 0.000 0.000 0.331 243 C C 0.255 175.225 174.990 -0.035 0.000 1.280 243 C CA -0.609 58.400 59.018 -0.015 0.000 1.746 243 C CB 0.378 28.132 27.740 0.023 0.000 2.328 243 C HN 0.417 nan 8.230 nan 0.000 0.521 244 I N 5.451 125.986 120.570 -0.058 0.000 2.493 244 I HA 0.263 4.434 4.170 0.000 0.000 0.279 244 I C 0.387 176.425 176.117 -0.132 0.000 1.045 244 I CA -0.082 61.124 61.300 -0.155 0.000 1.106 244 I CB 0.530 38.447 38.000 -0.138 0.000 1.216 244 I HN 0.800 nan 8.210 nan 0.000 0.459 245 H N 3.039 122.082 119.070 -0.045 0.000 2.509 245 H HA 0.370 4.926 4.556 0.000 0.000 0.359 245 H C -0.788 174.514 175.328 -0.042 0.000 1.253 245 H CA -0.800 55.224 56.048 -0.041 0.000 1.373 245 H CB 0.888 30.628 29.762 -0.037 0.000 1.555 245 H HN 0.302 nan 8.280 nan 0.000 0.586 246 D N 1.206 121.665 120.400 0.100 0.000 2.472 246 D HA 0.118 4.758 4.640 0.000 0.000 0.248 246 D C 0.529 176.876 176.300 0.078 0.000 1.174 246 D CA 0.207 54.234 54.000 0.046 0.000 0.883 246 D CB 0.620 41.447 40.800 0.044 0.000 1.149 246 D HN 0.483 nan 8.370 nan 0.000 0.488 247 V N -0.259 119.652 119.914 -0.005 0.000 3.103 247 V HA 0.543 4.663 4.120 0.000 0.000 0.318 247 V C 1.059 177.148 176.094 -0.007 0.000 1.114 247 V CA -0.550 61.742 62.300 -0.012 0.000 1.020 247 V CB 1.768 33.520 31.823 -0.118 0.000 1.085 247 V HN 0.453 nan 8.190 nan 0.000 0.446 248 S N -0.310 115.390 115.700 0.001 0.000 2.558 248 S HA 0.256 4.726 4.470 0.000 0.000 0.217 248 S C 0.706 175.327 174.600 0.036 0.000 0.975 248 S CA 0.519 58.732 58.200 0.021 0.000 0.912 248 S CB -0.146 63.075 63.200 0.035 0.000 0.776 248 S HN 1.390 nan 8.310 nan 0.000 0.526 249 S N 0.591 116.300 115.700 0.014 0.000 2.566 249 S HA 0.418 4.888 4.470 0.000 0.000 0.273 249 S C 0.614 175.209 174.600 -0.008 0.000 1.157 249 S CA -0.033 58.212 58.200 0.075 0.000 0.938 249 S CB 1.446 64.808 63.200 0.271 0.000 1.087 249 S HN 0.407 nan 8.310 nan 0.000 0.474 250 T N 1.814 116.392 114.554 0.040 0.000 3.072 250 T HA -0.096 4.254 4.350 0.000 0.000 0.266 250 T C 1.581 176.279 174.700 -0.003 0.000 1.127 250 T CA 1.404 63.499 62.100 -0.007 0.000 1.107 250 T CB -0.798 68.079 68.868 0.014 0.000 0.910 250 T HN 0.856 nan 8.240 nan 0.000 0.513 251 Y N 1.514 121.805 120.300 -0.015 0.000 2.421 251 Y HA 0.208 4.758 4.550 0.000 0.000 0.292 251 Y C 2.321 178.210 175.900 -0.018 0.000 1.136 251 Y CA 0.016 58.108 58.100 -0.013 0.000 1.255 251 Y CB -0.391 38.064 38.460 -0.008 0.000 0.991 251 Y HN 0.031 nan 8.280 nan 0.000 0.552 252 R N 0.506 120.529 120.500 -0.795 0.000 2.148 252 R HA -0.059 4.281 4.340 0.000 0.000 0.227 252 R C 2.139 178.256 176.300 -0.304 0.000 1.103 252 R CA 1.153 56.865 56.100 -0.647 0.000 0.983 252 R CB -0.486 29.471 30.300 -0.571 0.000 0.874 252 R HN 0.377 nan 8.270 nan 0.000 0.451 253 V N 2.278 122.062 119.914 -0.216 0.000 2.255 253 V HA -0.187 3.933 4.120 0.000 0.000 0.247 253 V C -0.760 175.274 176.094 -0.099 0.000 1.051 253 V CA 2.047 64.257 62.300 -0.149 0.000 1.018 253 V CB -1.149 30.610 31.823 -0.106 0.000 0.641 253 V HN 0.257 nan 8.190 nan 0.000 0.445 254 P HA -0.056 nan 4.420 nan 0.000 0.221 254 P C 1.883 179.169 177.300 -0.023 0.000 1.150 254 P CA 1.113 64.201 63.100 -0.020 0.000 0.800 254 P CB -0.024 31.684 31.700 0.014 0.000 0.787 255 V N 0.670 120.554 119.914 -0.050 0.000 2.261 255 V HA -0.234 3.886 4.120 0.000 0.000 0.246 255 V C 2.797 178.859 176.094 -0.054 0.000 1.047 255 V CA 1.708 63.982 62.300 -0.044 0.000 1.015 255 V CB -1.309 30.473 31.823 -0.068 0.000 0.642 255 V HN 0.009 nan 8.190 nan 0.000 0.446 256 L N -0.783 120.383 121.223 -0.095 0.000 2.046 256 L HA -0.199 4.142 4.340 0.000 0.000 0.208 256 L C 2.427 179.260 176.870 -0.062 0.000 1.077 256 L CA 1.476 56.262 54.840 -0.090 0.000 0.747 256 L CB -0.598 41.364 42.059 -0.162 0.000 0.896 256 L HN 0.302 nan 8.230 nan 0.000 0.432 257 L N -0.554 120.636 121.223 -0.055 0.000 2.046 257 L HA -0.221 4.119 4.340 0.000 0.000 0.208 257 L C 2.549 179.412 176.870 -0.012 0.000 1.077 257 L CA 1.401 56.221 54.840 -0.032 0.000 0.747 257 L CB -0.554 41.500 42.059 -0.008 0.000 0.896 257 L HN 0.296 nan 8.230 nan 0.000 0.432 258 E N -0.184 120.017 120.200 0.001 0.000 2.204 258 E HA -0.235 4.115 4.350 0.000 0.000 0.194 258 E C 2.000 178.604 176.600 0.005 0.000 0.989 258 E CA 0.758 57.167 56.400 0.015 0.000 0.824 258 E CB 0.028 29.742 29.700 0.024 0.000 0.756 258 E HN 0.478 nan 8.360 nan 0.000 0.477 259 E N 0.616 120.812 120.200 -0.006 0.000 2.204 259 E HA -0.154 4.196 4.350 0.000 0.000 0.194 259 E C 0.904 177.498 176.600 -0.009 0.000 0.989 259 E CA 0.745 57.142 56.400 -0.005 0.000 0.824 259 E CB 0.228 29.923 29.700 -0.008 0.000 0.756 259 E HN 0.208 nan 8.360 nan 0.000 0.477 260 Q N -0.513 119.275 119.800 -0.020 0.000 2.201 260 Q HA 0.190 4.530 4.340 0.000 0.000 0.236 260 Q C -0.434 175.545 176.000 -0.036 0.000 0.857 260 Q CA -0.073 55.711 55.803 -0.031 0.000 1.025 260 Q CB 1.047 29.756 28.738 -0.048 0.000 1.124 260 Q HN 0.013 nan 8.270 nan 0.000 0.473 261 S N 0.051 115.744 115.700 -0.013 0.000 3.635 261 S HA -0.217 4.254 4.470 0.000 0.000 0.328 261 S C 0.806 175.407 174.600 0.002 0.000 1.135 261 S CA 0.517 58.719 58.200 0.004 0.000 0.942 261 S CB -1.634 61.571 63.200 0.008 0.000 0.930 261 S HN 0.658 nan 8.310 nan 0.000 0.512 262 I N 0.243 120.802 120.570 -0.018 0.000 2.454 262 I HA -0.170 4.000 4.170 0.000 0.000 0.254 262 I C 1.925 178.065 176.117 0.038 0.000 1.156 262 I CA 1.538 62.800 61.300 -0.063 0.000 1.433 262 I CB 0.030 38.004 38.000 -0.045 0.000 1.082 262 I HN 0.425 nan 8.210 nan 0.000 0.432 263 V N 0.825 120.806 119.914 0.112 0.000 2.323 263 V HA -0.284 3.836 4.120 0.000 0.000 0.244 263 V C 2.445 178.615 176.094 0.126 0.000 1.041 263 V CA 2.003 64.404 62.300 0.168 0.000 1.025 263 V CB -0.798 31.095 31.823 0.118 0.000 0.656 263 V HN 0.413 nan 8.190 nan 0.000 0.451 264 K N -0.526 119.923 120.400 0.081 0.000 2.034 264 K HA -0.309 4.011 4.320 0.000 0.000 0.214 264 K C 2.256 178.891 176.600 0.058 0.000 1.051 264 K CA 2.525 58.849 56.287 0.063 0.000 0.931 264 K CB -0.471 32.062 32.500 0.053 0.000 0.715 264 K HN 0.501 nan 8.250 nan 0.000 0.446 265 Y N 0.368 120.625 120.300 -0.072 0.000 2.070 265 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 265 Y C 1.919 177.770 175.900 -0.082 0.000 1.148 265 Y CA 2.082 60.099 58.100 -0.138 0.000 1.125 265 Y CB -0.546 37.735 38.460 -0.298 0.000 0.975 265 Y HN 0.053 nan 8.280 nan 0.000 0.492 266 F N 0.706 120.649 119.950 -0.012 0.000 2.216 266 F HA -0.136 4.391 4.527 0.000 0.000 0.300 266 F C 2.504 178.232 175.800 -0.120 0.000 1.085 266 F CA 1.717 59.659 58.000 -0.096 0.000 1.326 266 F CB -0.820 38.187 39.000 0.011 0.000 1.027 266 F HN 0.038 nan 8.300 nan 0.000 0.497 267 K N 0.530 120.998 120.400 0.113 0.000 2.009 267 K HA -0.227 4.093 4.320 0.000 0.000 0.210 267 K C 1.985 178.612 176.600 0.046 0.000 1.049 267 K CA 1.994 58.323 56.287 0.070 0.000 0.929 267 K CB -0.175 32.360 32.500 0.060 0.000 0.714 267 K HN 0.234 nan 8.250 nan 0.000 0.440 268 E N -0.345 119.842 120.200 -0.022 0.000 2.072 268 E HA -0.198 4.152 4.350 0.000 0.000 0.191 268 E C 2.108 178.646 176.600 -0.103 0.000 0.985 268 E CA 1.057 57.448 56.400 -0.014 0.000 0.801 268 E CB 0.011 29.671 29.700 -0.066 0.000 0.750 268 E HN 0.101 nan 8.360 nan 0.000 0.452 269 R N 0.511 120.817 120.500 -0.324 0.000 2.115 269 R HA 0.016 4.356 4.340 0.000 0.000 0.226 269 R C 1.432 177.567 176.300 -0.276 0.000 1.100 269 R CA 1.159 57.029 56.100 -0.385 0.000 0.980 269 R CB 0.050 29.934 30.300 -0.694 0.000 0.875 269 R HN 0.153 nan 8.270 nan 0.000 0.445 270 L N -0.779 120.349 121.223 -0.159 0.000 2.766 270 L HA 0.261 4.601 4.340 0.000 0.000 0.242 270 L C -0.473 176.364 176.870 -0.055 0.000 1.136 270 L CA -0.230 54.539 54.840 -0.119 0.000 0.933 270 L CB -0.078 41.963 42.059 -0.029 0.000 1.241 270 L HN 0.371 nan 8.230 nan 0.000 0.522 271 H N 0.447 119.505 119.070 -0.020 0.000 2.702 271 H HA -0.132 4.424 4.556 0.000 0.000 0.328 271 H C -0.409 174.911 175.328 -0.013 0.000 1.111 271 H CA -0.342 55.697 56.048 -0.016 0.000 1.109 271 H CB -1.344 28.411 29.762 -0.011 0.000 1.606 271 H HN 0.249 nan 8.280 nan 0.000 0.399 272 L N 2.308 123.590 121.223 0.098 0.000 2.322 272 L HA 0.457 4.797 4.340 0.000 0.000 0.279 272 L C -1.351 175.539 176.870 0.032 0.000 1.036 272 L CA -2.062 52.805 54.840 0.045 0.000 0.807 272 L CB 0.857 42.933 42.059 0.027 0.000 1.226 272 L HN 0.151 nan 8.230 nan 0.000 0.433 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.104 63.100 0.007 0.000 0.800 273 P CB 0.000 31.700 31.700 -0.001 0.000 0.726