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 2os7_1_D DATA FIRST_RESID 6 DATA SEQUENCE KFASKEYGVT IGESRIIYPL DAAGVMVSVK NTQDYPVLIQ SRIYXXXXXX DATA SEQUENCE XXXXPFVVTP PLFRLDAKQQ NSLRIAQAGG VFPRDKESLK WLcVKGIPXX DATA SEQUENCE XXXXXXXXXX XXQKFNPDKD VGVFVQFAIN NcIKLLVRPN ELKGTPIQFA DATA SEQUENCE ENLSWKVDGG KLIAENPSPF YMNIGELTFG GKSIPSHYIP PKSTWAFDLX DATA SEQUENCE XXXXXXXNVS WRIINDQGGL DRLYSKN 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.684 176.600 0.139 0.000 0.988 6 K CA 0.000 56.355 56.287 0.114 0.000 0.838 6 K CB 0.000 32.546 32.500 0.077 0.000 1.064 7 F N 0.937 120.891 119.950 0.007 0.000 2.520 7 F HA 0.802 5.329 4.527 0.000 0.000 0.322 7 F C -1.288 174.514 175.800 0.005 0.000 1.103 7 F CA -0.151 57.853 58.000 0.007 0.000 0.926 7 F CB 2.363 41.368 39.000 0.008 0.000 1.154 7 F HN 0.874 nan 8.300 nan 0.000 0.453 8 A N 3.208 125.813 122.820 -0.359 0.000 2.422 8 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 8 A C -1.349 176.097 177.584 -0.231 0.000 1.041 8 A CA -0.313 51.641 52.037 -0.138 0.000 0.708 8 A CB 1.429 20.372 19.000 -0.096 0.000 1.257 8 A HN 0.953 nan 8.150 nan 0.000 0.414 9 S N 1.450 117.158 115.700 0.014 0.000 2.536 9 S HA 0.773 5.242 4.470 -0.000 0.000 0.271 9 S C -1.071 173.526 174.600 -0.005 0.000 1.134 9 S CA -0.839 57.375 58.200 0.023 0.000 0.897 9 S CB 1.614 64.918 63.200 0.173 0.000 1.094 9 S HN 0.698 nan 8.310 nan 0.000 0.473 10 K N 0.666 121.038 120.400 -0.046 0.000 2.340 10 K HA 0.562 4.882 4.320 -0.000 0.000 0.244 10 K C -1.148 175.267 176.600 -0.309 0.000 0.973 10 K CA -0.693 55.463 56.287 -0.218 0.000 0.828 10 K CB 2.309 34.618 32.500 -0.319 0.000 1.226 10 K HN 0.789 nan 8.250 nan 0.000 0.437 11 E N 1.767 121.673 120.200 -0.490 0.000 2.199 11 E HA 0.283 4.633 4.350 -0.000 0.000 0.265 11 E C -1.698 174.575 176.600 -0.546 0.000 0.882 11 E CA -0.621 55.577 56.400 -0.336 0.000 0.759 11 E CB 0.905 30.491 29.700 -0.191 0.000 1.148 11 E HN 0.388 nan 8.360 nan 0.000 0.412 12 Y N 2.206 122.498 120.300 -0.013 0.000 2.326 12 Y HA 0.701 5.251 4.550 -0.000 0.000 0.331 12 Y C 0.525 176.419 175.900 -0.009 0.000 0.962 12 Y CA -0.524 57.570 58.100 -0.009 0.000 1.167 12 Y CB 2.402 40.857 38.460 -0.009 0.000 1.148 12 Y HN 0.645 nan 8.280 nan 0.000 0.463 13 G N 0.689 109.557 108.800 0.113 0.000 2.356 13 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 13 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 13 G C -1.916 173.010 174.900 0.044 0.000 1.423 13 G CA -0.580 44.559 45.100 0.065 0.000 0.806 13 G HN 0.816 nan 8.290 nan 0.000 0.527 14 V N -2.800 117.135 119.914 0.035 0.000 2.962 14 V HA 0.883 5.003 4.120 -0.000 0.000 0.313 14 V C 0.005 176.113 176.094 0.024 0.000 1.099 14 V CA -0.877 61.441 62.300 0.030 0.000 0.971 14 V CB 1.562 33.405 31.823 0.034 0.000 1.028 14 V HN 0.852 nan 8.190 nan 0.000 0.430 15 T N 4.118 118.688 114.554 0.025 0.000 2.761 15 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 15 T C 0.014 174.731 174.700 0.028 0.000 0.934 15 T CA 0.262 62.378 62.100 0.026 0.000 1.091 15 T CB -0.046 68.840 68.868 0.030 0.000 0.896 15 T HN 0.547 nan 8.240 nan 0.000 0.515 16 I N 3.882 124.467 120.570 0.026 0.000 2.342 16 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 16 I C 1.402 177.534 176.117 0.026 0.000 1.010 16 I CA -0.032 61.282 61.300 0.024 0.000 1.308 16 I CB 0.501 38.513 38.000 0.020 0.000 1.400 16 I HN 0.884 nan 8.210 nan 0.000 0.488 17 G N 4.846 113.663 108.800 0.028 0.000 2.594 17 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.297 17 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.297 17 G C -0.191 174.727 174.900 0.029 0.000 1.273 17 G CA 0.407 45.524 45.100 0.028 0.000 0.974 17 G HN 0.961 nan 8.290 nan 0.000 0.552 18 E N -0.969 119.243 120.200 0.020 0.000 2.288 18 E HA 0.835 5.185 4.350 -0.000 0.000 0.268 18 E C 0.009 176.609 176.600 0.000 0.000 0.885 18 E CA 0.241 56.648 56.400 0.012 0.000 0.767 18 E CB 1.832 31.532 29.700 0.001 0.000 1.220 18 E HN 2.174 nan 8.360 nan 0.000 0.427 19 S N 0.933 116.632 115.700 -0.001 0.000 2.521 19 S HA 0.875 5.345 4.470 -0.000 0.000 0.295 19 S C -0.193 174.380 174.600 -0.044 0.000 1.098 19 S CA -0.831 57.362 58.200 -0.012 0.000 0.999 19 S CB 1.197 64.404 63.200 0.012 0.000 1.034 19 S HN 1.000 nan 8.310 nan 0.000 0.483 20 R N 0.873 121.332 120.500 -0.068 0.000 2.710 20 R HA 0.685 5.025 4.340 -0.000 0.000 0.270 20 R C -2.013 174.228 176.300 -0.099 0.000 1.021 20 R CA -0.993 55.036 56.100 -0.119 0.000 0.889 20 R CB 0.812 31.012 30.300 -0.167 0.000 1.243 20 R HN 0.532 nan 8.270 nan 0.000 0.464 21 I N 2.183 122.680 120.570 -0.122 0.000 2.378 21 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 21 I C -0.055 175.995 176.117 -0.111 0.000 0.992 21 I CA -0.826 60.420 61.300 -0.090 0.000 1.154 21 I CB 1.873 39.837 38.000 -0.060 0.000 1.315 21 I HN 0.436 nan 8.210 nan 0.000 0.448 22 I N 6.466 126.983 120.570 -0.088 0.000 2.312 22 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 22 I C -0.686 175.406 176.117 -0.042 0.000 1.031 22 I CA -0.554 60.697 61.300 -0.082 0.000 1.293 22 I CB 0.206 38.155 38.000 -0.084 0.000 1.403 22 I HN 0.533 nan 8.210 nan 0.000 0.484 23 Y N 9.301 129.526 120.300 -0.125 0.000 2.404 23 Y HA 0.379 4.929 4.550 -0.000 0.000 0.344 23 Y C -2.200 173.686 175.900 -0.024 0.000 0.970 23 Y CA -2.273 55.789 58.100 -0.063 0.000 1.180 23 Y CB 1.237 39.646 38.460 -0.086 0.000 1.138 23 Y HN 0.398 nan 8.280 nan 0.000 0.510 24 P HA 0.023 nan 4.420 nan 0.000 0.276 24 P C -0.696 176.639 177.300 0.059 0.000 1.264 24 P CA -0.306 62.758 63.100 -0.060 0.000 0.769 24 P CB 0.622 32.250 31.700 -0.119 0.000 0.840 25 L N 4.774 126.112 121.223 0.192 0.000 2.601 25 L HA 0.025 4.365 4.340 -0.000 0.000 0.277 25 L C -0.057 176.930 176.870 0.195 0.000 1.219 25 L CA 1.152 56.151 54.840 0.265 0.000 0.915 25 L CB -1.236 40.930 42.059 0.179 0.000 1.160 25 L HN 0.470 nan 8.230 nan 0.000 0.494 26 D N 3.090 123.642 120.400 0.253 0.000 3.437 26 D HA -0.087 4.553 4.640 -0.000 0.000 0.243 26 D C -0.626 175.731 176.300 0.094 0.000 1.104 26 D CA 1.298 55.393 54.000 0.158 0.000 1.009 26 D CB -1.076 39.784 40.800 0.100 0.000 0.937 26 D HN 0.925 nan 8.370 nan 0.000 0.417 27 A N 0.212 123.092 122.820 0.100 0.000 2.486 27 A HA 0.836 5.156 4.320 -0.000 0.000 0.300 27 A C 1.142 178.763 177.584 0.061 0.000 1.048 27 A CA -0.052 51.975 52.037 -0.015 0.000 0.696 27 A CB 1.625 20.501 19.000 -0.206 0.000 1.278 27 A HN 0.537 nan 8.150 nan 0.000 0.405 28 A N 0.987 123.827 122.820 0.035 0.000 1.997 28 A HA 0.362 4.682 4.320 -0.000 0.000 0.221 28 A C 1.451 179.103 177.584 0.113 0.000 1.172 28 A CA 2.683 54.755 52.037 0.060 0.000 0.645 28 A CB -0.443 18.573 19.000 0.026 0.000 0.813 28 A HN 2.698 nan 8.150 nan 0.000 0.454 29 G N -3.499 105.338 108.800 0.061 0.000 2.327 29 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 29 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 29 G C -0.939 173.922 174.900 -0.064 0.000 1.290 29 G CA 0.068 45.242 45.100 0.122 0.000 0.857 29 G HN 1.479 nan 8.290 nan 0.000 0.520 30 V N -2.975 116.966 119.914 0.046 0.000 3.007 30 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 30 V C -0.252 175.864 176.094 0.036 0.000 1.120 30 V CA -1.207 61.083 62.300 -0.017 0.000 0.980 30 V CB 2.079 33.875 31.823 -0.045 0.000 1.033 30 V HN 0.902 nan 8.190 nan 0.000 0.429 31 M N 2.671 122.275 119.600 0.006 0.000 2.436 31 M HA 0.776 5.256 4.480 -0.000 0.000 0.331 31 M C -1.073 175.233 176.300 0.010 0.000 1.135 31 M CA -0.671 54.634 55.300 0.009 0.000 0.987 31 M CB 1.902 34.498 32.600 -0.006 0.000 1.687 31 M HN 0.612 nan 8.290 nan 0.000 0.445 32 V N 1.209 121.133 119.914 0.017 0.000 2.686 32 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 32 V C -0.081 176.030 176.094 0.027 0.000 1.065 32 V CA -0.722 61.592 62.300 0.023 0.000 0.894 32 V CB 2.366 34.211 31.823 0.037 0.000 1.004 32 V HN 0.948 nan 8.190 nan 0.000 0.424 33 S N 2.613 118.330 115.700 0.028 0.000 2.565 33 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 33 S C -0.364 174.275 174.600 0.065 0.000 1.326 33 S CA -0.318 57.905 58.200 0.039 0.000 1.045 33 S CB 1.152 64.370 63.200 0.030 0.000 0.918 33 S HN 0.504 nan 8.310 nan 0.000 0.505 34 V N 4.440 124.411 119.914 0.096 0.000 2.482 34 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 34 V C -0.219 175.944 176.094 0.115 0.000 1.026 34 V CA -0.746 61.629 62.300 0.125 0.000 0.856 34 V CB 1.610 33.562 31.823 0.216 0.000 1.001 34 V HN 0.752 nan 8.190 nan 0.000 0.424 35 K N 3.614 124.056 120.400 0.071 0.000 2.244 35 K HA 0.503 4.823 4.320 -0.000 0.000 0.260 35 K C -0.404 176.209 176.600 0.022 0.000 0.951 35 K CA -0.639 55.677 56.287 0.048 0.000 0.826 35 K CB 1.223 33.742 32.500 0.032 0.000 1.108 35 K HN 0.684 nan 8.250 nan 0.000 0.433 36 N N 2.188 120.889 118.700 0.001 0.000 2.419 36 N HA 0.055 4.795 4.740 -0.000 0.000 0.264 36 N C 0.164 175.638 175.510 -0.061 0.000 1.031 36 N CA -0.172 52.850 53.050 -0.047 0.000 0.951 36 N CB 1.416 39.857 38.487 -0.077 0.000 1.101 36 N HN 0.674 nan 8.380 nan 0.000 0.488 37 T N -0.531 113.983 114.554 -0.066 0.000 3.022 37 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 37 T C 0.621 175.263 174.700 -0.098 0.000 1.060 37 T CA -0.124 61.942 62.100 -0.056 0.000 1.013 37 T CB 0.031 68.887 68.868 -0.020 0.000 0.982 37 T HN 0.304 nan 8.240 nan 0.000 0.508 38 Q N 3.117 122.800 119.800 -0.194 0.000 2.539 38 Q HA 0.117 4.457 4.340 -0.000 0.000 0.268 38 Q C 0.356 176.165 176.000 -0.318 0.000 1.109 38 Q CA 0.579 56.160 55.803 -0.369 0.000 0.968 38 Q CB 0.304 28.468 28.738 -0.957 0.000 1.309 38 Q HN 0.671 nan 8.270 nan 0.000 0.497 39 D N -1.174 119.082 120.400 -0.239 0.000 2.427 39 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 39 D C -0.349 175.955 176.300 0.006 0.000 1.157 39 D CA -0.200 53.758 54.000 -0.071 0.000 0.828 39 D CB -0.476 40.338 40.800 0.023 0.000 0.974 39 D HN 0.402 nan 8.370 nan 0.000 0.498 40 Y N -3.274 117.019 120.300 -0.012 0.000 2.576 40 Y HA 0.766 5.316 4.550 -0.000 0.000 0.346 40 Y C -2.989 172.888 175.900 -0.038 0.000 1.018 40 Y CA -3.760 54.324 58.100 -0.027 0.000 1.050 40 Y CB 0.135 38.570 38.460 -0.042 0.000 1.280 40 Y HN -0.362 nan 8.280 nan 0.000 0.474 41 P HA 0.112 nan 4.420 nan 0.000 0.265 41 P C -0.809 176.564 177.300 0.121 0.000 1.187 41 P CA 0.123 63.278 63.100 0.091 0.000 0.766 41 P CB 0.658 32.401 31.700 0.072 0.000 0.820 42 V N 0.963 120.878 119.914 0.002 0.000 3.102 42 V HA 0.463 4.582 4.120 -0.000 0.000 0.312 42 V C -0.744 175.289 176.094 -0.101 0.000 1.135 42 V CA -1.076 61.211 62.300 -0.022 0.000 1.022 42 V CB 2.378 34.168 31.823 -0.056 0.000 1.056 42 V HN 0.287 nan 8.190 nan 0.000 0.436 43 L N 3.478 124.640 121.223 -0.103 0.000 2.257 43 L HA 0.503 4.843 4.340 -0.000 0.000 0.290 43 L C -0.765 175.981 176.870 -0.206 0.000 1.044 43 L CA -0.242 54.508 54.840 -0.150 0.000 0.810 43 L CB 1.144 43.155 42.059 -0.080 0.000 1.193 43 L HN 0.565 nan 8.230 nan 0.000 0.425 44 I N 4.516 124.846 120.570 -0.401 0.000 2.331 44 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 44 I C 0.085 176.073 176.117 -0.216 0.000 0.998 44 I CA -0.312 60.750 61.300 -0.397 0.000 1.267 44 I CB 1.667 39.191 38.000 -0.794 0.000 1.386 44 I HN 0.631 nan 8.210 nan 0.000 0.476 45 Q N 4.582 124.348 119.800 -0.056 0.000 2.310 45 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 45 Q C -1.499 174.550 176.000 0.082 0.000 1.025 45 Q CA -0.376 55.447 55.803 0.033 0.000 0.772 45 Q CB 1.755 30.510 28.738 0.029 0.000 1.253 45 Q HN 0.728 nan 8.270 nan 0.000 0.450 46 S N 1.450 117.218 115.700 0.115 0.000 2.536 46 S HA 1.039 5.509 4.470 -0.000 0.000 0.298 46 S C -0.728 173.925 174.600 0.088 0.000 1.083 46 S CA -0.631 57.643 58.200 0.123 0.000 0.995 46 S CB 1.826 65.115 63.200 0.148 0.000 1.058 46 S HN 0.757 nan 8.310 nan 0.000 0.488 47 R N 0.820 121.366 120.500 0.077 0.000 2.710 47 R HA 0.841 5.181 4.340 -0.000 0.000 0.270 47 R C -1.774 174.461 176.300 -0.107 0.000 1.021 47 R CA -0.729 55.334 56.100 -0.061 0.000 0.889 47 R CB 0.477 30.695 30.300 -0.137 0.000 1.243 47 R HN 0.729 nan 8.270 nan 0.000 0.464 48 I N 1.482 121.892 120.570 -0.268 0.000 2.530 48 I HA 0.734 4.904 4.170 -0.000 0.000 0.297 48 I C -0.965 174.909 176.117 -0.404 0.000 1.011 48 I CA -1.061 60.144 61.300 -0.159 0.000 1.107 48 I CB 2.002 39.980 38.000 -0.036 0.000 1.285 48 I HN 0.764 nan 8.210 nan 0.000 0.436 61 F N -0.072 119.887 119.950 0.016 0.000 2.410 61 F HA 0.675 5.202 4.527 -0.000 0.000 0.324 61 F C 0.286 176.063 175.800 -0.038 0.000 1.093 61 F CA -0.573 57.404 58.000 -0.038 0.000 1.028 61 F CB 1.741 40.682 39.000 -0.098 0.000 1.309 61 F HN 0.059 nan 8.300 nan 0.000 0.499 62 V N 1.855 121.864 119.914 0.159 0.000 2.932 62 V HA 0.713 4.833 4.120 -0.000 0.000 0.307 62 V C -1.769 174.385 176.094 0.101 0.000 1.147 62 V CA -0.566 61.785 62.300 0.085 0.000 0.951 62 V CB 2.140 33.982 31.823 0.032 0.000 1.031 62 V HN 0.477 nan 8.190 nan 0.000 0.426 63 V N 4.233 124.192 119.914 0.075 0.000 2.769 63 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 63 V C -0.116 176.014 176.094 0.059 0.000 1.061 63 V CA -0.437 61.909 62.300 0.078 0.000 0.931 63 V CB 2.103 33.974 31.823 0.079 0.000 1.010 63 V HN 0.956 nan 8.190 nan 0.000 0.433 64 T N 4.668 119.247 114.554 0.043 0.000 3.071 64 T HA 0.463 4.813 4.350 -0.000 0.000 0.311 64 T C -2.931 171.737 174.700 -0.054 0.000 1.042 64 T CA -0.823 61.283 62.100 0.011 0.000 1.028 64 T CB 2.312 71.185 68.868 0.008 0.000 1.068 64 T HN 0.558 nan 8.240 nan 0.000 0.451 65 P HA 0.206 nan 4.420 nan 0.000 0.268 65 P C -2.051 175.316 177.300 0.112 0.000 1.205 65 P CA -1.210 61.895 63.100 0.009 0.000 0.771 65 P CB 0.511 32.211 31.700 0.001 0.000 0.858 66 P HA 0.024 nan 4.420 nan 0.000 0.234 66 P C 0.129 177.521 177.300 0.153 0.000 1.167 66 P CA 0.891 64.059 63.100 0.112 0.000 0.763 66 P CB 0.368 32.110 31.700 0.069 0.000 0.835 67 L N -0.198 121.153 121.223 0.213 0.000 2.705 67 L HA 0.503 4.843 4.340 -0.000 0.000 0.260 67 L C -1.568 175.484 176.870 0.304 0.000 0.921 67 L CA -0.827 54.127 54.840 0.191 0.000 0.948 67 L CB 1.262 43.380 42.059 0.099 0.000 1.427 67 L HN -0.061 nan 8.230 nan 0.000 0.432 68 F N 2.340 122.303 119.950 0.022 0.000 2.741 68 F HA 0.624 5.151 4.527 -0.001 0.000 0.311 68 F C -1.663 174.149 175.800 0.019 0.000 1.149 68 F CA -0.997 57.015 58.000 0.019 0.000 0.930 68 F CB 1.268 40.279 39.000 0.018 0.000 1.312 68 F HN 0.507 nan 8.300 nan 0.000 0.450 69 R N 2.239 122.756 120.500 0.029 0.000 2.368 69 R HA 0.743 5.083 4.340 -0.000 0.000 0.302 69 R C -2.108 174.187 176.300 -0.008 0.000 1.002 69 R CA -0.806 55.255 56.100 -0.064 0.000 0.929 69 R CB 1.690 32.002 30.300 0.020 0.000 1.073 69 R HN 0.881 nan 8.270 nan 0.000 0.464 70 L N 4.200 125.368 121.223 -0.093 0.000 2.441 70 L HA 0.327 4.667 4.340 -0.000 0.000 0.270 70 L C -1.128 175.735 176.870 -0.011 0.000 0.973 70 L CA -0.484 54.354 54.840 -0.003 0.000 0.842 70 L CB 1.641 43.668 42.059 -0.054 0.000 1.239 70 L HN 0.623 nan 8.230 nan 0.000 0.406 71 D N 2.835 123.249 120.400 0.023 0.000 2.363 71 D HA 0.352 4.991 4.640 -0.000 0.000 0.240 71 D C 0.187 176.480 176.300 -0.011 0.000 1.236 71 D CA 0.364 54.372 54.000 0.013 0.000 0.927 71 D CB 0.893 41.709 40.800 0.026 0.000 1.150 71 D HN 0.737 nan 8.370 nan 0.000 0.458 72 A N 1.521 124.329 122.820 -0.020 0.000 2.580 72 A HA -0.007 4.313 4.320 -0.000 0.000 0.244 72 A C 0.843 178.408 177.584 -0.031 0.000 1.045 72 A CA 0.224 52.230 52.037 -0.051 0.000 0.761 72 A CB -0.096 18.887 19.000 -0.029 0.000 0.962 72 A HN 0.600 nan 8.150 nan 0.000 0.512 73 K N -0.308 120.066 120.400 -0.044 0.000 3.547 73 K HA -0.153 4.167 4.320 -0.000 0.000 0.309 73 K C 0.123 176.724 176.600 0.001 0.000 1.324 73 K CA 1.580 57.855 56.287 -0.020 0.000 0.988 73 K CB -1.532 30.961 32.500 -0.011 0.000 1.261 73 K HN 0.893 nan 8.250 nan 0.000 0.444 74 Q N 1.318 121.123 119.800 0.009 0.000 2.382 74 Q HA 0.185 4.525 4.340 -0.000 0.000 0.229 74 Q C 0.930 176.959 176.000 0.049 0.000 1.006 74 Q CA 0.230 56.053 55.803 0.032 0.000 0.916 74 Q CB 0.898 29.665 28.738 0.047 0.000 1.235 74 Q HN 0.319 nan 8.270 nan 0.000 0.512 75 Q N 0.946 120.783 119.800 0.062 0.000 2.458 75 Q HA 0.618 4.958 4.340 -0.000 0.000 0.282 75 Q C -1.198 174.862 176.000 0.100 0.000 1.106 75 Q CA -0.921 54.932 55.803 0.084 0.000 0.814 75 Q CB 1.962 30.733 28.738 0.055 0.000 1.425 75 Q HN 0.519 nan 8.270 nan 0.000 0.437 76 N N -0.825 117.947 118.700 0.120 0.000 2.494 76 N HA 0.447 5.187 4.740 -0.000 0.000 0.270 76 N C -1.548 173.948 175.510 -0.024 0.000 1.285 76 N CA -0.311 52.754 53.050 0.026 0.000 0.812 76 N CB 2.351 40.833 38.487 -0.009 0.000 1.557 76 N HN 0.605 nan 8.380 nan 0.000 0.487 77 S N 0.574 116.215 115.700 -0.099 0.000 2.646 77 S HA 0.635 5.105 4.470 -0.000 0.000 0.276 77 S C -0.406 174.118 174.600 -0.127 0.000 1.222 77 S CA -0.639 57.517 58.200 -0.074 0.000 1.014 77 S CB 0.536 63.700 63.200 -0.059 0.000 0.991 77 S HN 0.372 nan 8.310 nan 0.000 0.533 78 L N 1.587 122.780 121.223 -0.050 0.000 2.362 78 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 78 L C -0.115 176.757 176.870 0.004 0.000 1.002 78 L CA -0.720 54.100 54.840 -0.034 0.000 0.818 78 L CB 1.884 43.966 42.059 0.038 0.000 1.298 78 L HN 0.542 nan 8.230 nan 0.000 0.420 79 R N 3.633 124.141 120.500 0.012 0.000 2.265 79 R HA 0.531 4.871 4.340 -0.000 0.000 0.328 79 R C -0.879 175.481 176.300 0.101 0.000 0.969 79 R CA -0.492 55.638 56.100 0.051 0.000 0.832 79 R CB 0.692 31.011 30.300 0.033 0.000 1.139 79 R HN 0.485 nan 8.270 nan 0.000 0.457 80 I N 3.601 124.267 120.570 0.160 0.000 2.396 80 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 80 I C 0.067 176.414 176.117 0.383 0.000 0.999 80 I CA -0.529 60.920 61.300 0.248 0.000 1.310 80 I CB 1.215 39.369 38.000 0.258 0.000 1.404 80 I HN 0.788 nan 8.210 nan 0.000 0.496 81 A N 5.880 128.900 122.820 0.335 0.000 2.594 81 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 81 A C -1.048 176.505 177.584 -0.051 0.000 1.071 81 A CA -0.797 51.391 52.037 0.253 0.000 0.685 81 A CB 1.648 20.739 19.000 0.151 0.000 1.285 81 A HN 0.713 nan 8.150 nan 0.000 0.405 82 Q N 1.046 120.674 119.800 -0.287 0.000 2.235 82 Q HA 0.674 5.014 4.340 -0.000 0.000 0.250 82 Q C 0.781 176.609 176.000 -0.287 0.000 0.909 82 Q CA -0.240 55.195 55.803 -0.614 0.000 0.910 82 Q CB 1.639 29.903 28.738 -0.790 0.000 1.223 82 Q HN 0.995 nan 8.270 nan 0.000 0.432 83 A N 2.379 125.026 122.820 -0.288 0.000 1.930 83 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 83 A C 1.558 179.024 177.584 -0.197 0.000 1.175 83 A CA 1.251 53.175 52.037 -0.189 0.000 0.627 83 A CB -0.731 nan 19.000 nan 0.000 0.815 83 A HN 1.384 nan 8.150 nan 0.000 0.443 84 G N -2.701 105.930 108.800 -0.280 0.000 2.183 84 G HA2 0.117 4.077 3.960 -0.000 0.000 0.168 84 G HA3 0.117 4.077 3.960 -0.000 0.000 0.168 84 G C 0.699 175.382 174.900 -0.361 0.000 1.008 84 G CA 0.086 45.034 45.100 -0.253 0.000 0.677 84 G HN 1.371 nan 8.290 nan 0.000 0.498 85 G N -0.026 108.488 108.800 -0.475 0.000 2.474 85 G HA2 0.525 4.485 3.960 -0.000 0.000 0.233 85 G HA3 0.525 4.485 3.960 -0.000 0.000 0.233 85 G C 1.044 175.523 174.900 -0.703 0.000 1.278 85 G CA 0.467 45.270 45.100 -0.495 0.000 0.861 85 G HN 1.812 nan 8.290 nan 0.000 0.567 86 V N 1.812 121.492 119.914 -0.390 0.000 2.899 86 V HA 0.149 4.269 4.120 -0.000 0.000 0.293 86 V C 0.207 176.120 176.094 -0.303 0.000 1.114 86 V CA 1.101 63.245 62.300 -0.259 0.000 1.270 86 V CB -1.005 nan 31.823 nan 0.000 0.814 86 V HN 0.567 nan 8.190 nan 0.000 0.457 87 F N 4.794 124.745 119.950 0.003 0.000 2.546 87 F HA 0.617 5.144 4.527 -0.000 0.000 0.320 87 F C -1.636 174.174 175.800 0.017 0.000 1.076 87 F CA -2.295 55.718 58.000 0.022 0.000 0.928 87 F CB 1.990 41.013 39.000 0.038 0.000 1.189 87 F HN 0.465 nan 8.300 nan 0.000 0.465 88 P HA 0.166 nan 4.420 nan 0.000 0.265 88 P C 0.322 177.684 177.300 0.102 0.000 1.193 88 P CA 0.013 63.182 63.100 0.115 0.000 0.765 88 P CB 0.638 32.379 31.700 0.069 0.000 0.823 89 R N 2.268 122.806 120.500 0.064 0.000 2.297 89 R HA -0.031 4.309 4.340 -0.000 0.000 0.197 89 R C 1.025 177.334 176.300 0.015 0.000 0.943 89 R CA 1.469 57.599 56.100 0.050 0.000 1.038 89 R CB -1.207 29.117 30.300 0.039 0.000 0.957 89 R HN 0.735 nan 8.270 nan 0.000 0.484 90 D N 0.347 120.744 120.400 -0.006 0.000 2.394 90 D HA -0.058 4.582 4.640 -0.000 0.000 0.237 90 D C 0.851 177.094 176.300 -0.095 0.000 1.028 90 D CA 0.949 54.918 54.000 -0.052 0.000 0.937 90 D CB -0.584 40.179 40.800 -0.062 0.000 1.072 90 D HN 0.574 nan 8.370 nan 0.000 0.457 91 K N 0.245 120.591 120.400 -0.090 0.000 2.179 91 K HA 0.329 4.649 4.320 -0.000 0.000 0.238 91 K C 0.007 176.585 176.600 -0.037 0.000 1.033 91 K CA -0.719 55.493 56.287 -0.124 0.000 0.926 91 K CB 1.077 33.497 32.500 -0.134 0.000 1.151 91 K HN -0.065 nan 8.250 nan 0.000 0.492 92 E N 0.324 120.530 120.200 0.010 0.000 2.373 92 E HA 0.149 4.499 4.350 -0.000 0.000 0.263 92 E C -0.715 175.965 176.600 0.132 0.000 1.073 92 E CA -0.326 56.141 56.400 0.111 0.000 0.894 92 E CB 1.588 31.453 29.700 0.274 0.000 1.008 92 E HN 0.421 nan 8.360 nan 0.000 0.420 93 S N 0.951 116.686 115.700 0.057 0.000 2.638 93 S HA 0.566 5.036 4.470 -0.000 0.000 0.302 93 S C -1.368 173.129 174.600 -0.172 0.000 1.096 93 S CA -0.704 57.511 58.200 0.025 0.000 0.953 93 S CB 1.184 64.321 63.200 -0.105 0.000 1.107 93 S HN 0.319 nan 8.310 nan 0.000 0.503 94 L N 2.662 123.740 121.223 -0.240 0.000 2.372 94 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 94 L C -1.165 175.460 176.870 -0.407 0.000 0.988 94 L CA -0.229 54.281 54.840 -0.551 0.000 0.833 94 L CB 0.992 42.490 42.059 -0.934 0.000 1.236 94 L HN 0.383 nan 8.230 nan 0.000 0.410 95 K N 3.332 123.440 120.400 -0.486 0.000 2.306 95 K HA 0.524 4.844 4.320 -0.000 0.000 0.236 95 K C -1.661 174.683 176.600 -0.426 0.000 1.013 95 K CA -0.357 55.734 56.287 -0.326 0.000 0.857 95 K CB 1.735 34.034 32.500 -0.335 0.000 1.214 95 K HN 0.520 nan 8.250 nan 0.000 0.449 96 W N 1.299 122.562 121.300 -0.060 0.000 2.656 96 W HA 0.401 5.061 4.660 -0.000 0.000 0.327 96 W C -0.493 176.052 176.519 0.042 0.000 1.041 96 W CA -0.815 56.523 57.345 -0.010 0.000 1.229 96 W CB 1.118 30.612 29.460 0.055 0.000 1.397 96 W HN 0.228 nan 8.180 nan 0.000 0.479 97 L N 4.802 126.180 121.223 0.258 0.000 2.264 97 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 97 L C -0.861 176.159 176.870 0.249 0.000 1.044 97 L CA -0.331 54.626 54.840 0.195 0.000 0.807 97 L CB 0.220 42.332 42.059 0.088 0.000 1.192 97 L HN 0.447 nan 8.230 nan 0.000 0.425 98 c N 4.651 123.419 118.600 0.280 0.000 2.345 98 c HA 0.679 5.249 4.570 -0.000 0.000 0.323 98 c C -0.201 173.998 174.090 0.183 0.000 1.276 98 c CA -0.934 55.532 56.329 0.228 0.000 1.543 98 c CB 1.217 43.886 42.510 0.264 0.000 2.211 98 c HN 0.589 nan 8.230 nan 0.000 0.493 99 V N 4.192 124.181 119.914 0.125 0.000 2.350 99 V HA 0.370 4.490 4.120 -0.000 0.000 0.285 99 V C 0.060 176.197 176.094 0.071 0.000 1.014 99 V CA -0.466 61.895 62.300 0.103 0.000 0.831 99 V CB 1.237 33.118 31.823 0.097 0.000 1.000 99 V HN 0.797 nan 8.190 nan 0.000 0.433 100 K N 3.131 123.568 120.400 0.063 0.000 2.172 100 K HA 0.672 4.992 4.320 -0.000 0.000 0.276 100 K C 0.217 176.823 176.600 0.009 0.000 1.013 100 K CA -0.312 56.000 56.287 0.041 0.000 0.913 100 K CB 1.482 34.009 32.500 0.046 0.000 1.055 100 K HN 0.839 nan 8.250 nan 0.000 0.461 101 G N 4.269 113.077 108.800 0.014 0.000 2.478 101 G HA2 0.565 4.525 3.960 -0.000 0.000 0.317 101 G HA3 0.565 4.525 3.960 -0.000 0.000 0.317 101 G C -0.874 174.025 174.900 -0.001 0.000 1.259 101 G CA -0.656 44.436 45.100 -0.014 0.000 0.933 101 G HN 0.547 nan 8.290 nan 0.000 0.478 102 I N 3.368 123.923 120.570 -0.026 0.000 2.569 102 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 102 I C -2.199 173.901 176.117 -0.029 0.000 1.028 102 I CA -2.302 58.984 61.300 -0.023 0.000 1.082 102 I CB 3.030 41.017 38.000 -0.023 0.000 1.264 102 I HN 0.291 nan 8.210 nan 0.000 0.429 119 K N 0.609 121.043 120.400 0.056 0.000 2.578 119 K HA 0.450 4.770 4.320 -0.000 0.000 0.269 119 K C -1.619 175.054 176.600 0.121 0.000 0.941 119 K CA -0.768 55.567 56.287 0.080 0.000 0.847 119 K CB 1.048 33.579 32.500 0.051 0.000 1.397 119 K HN 0.116 nan 8.250 nan 0.000 0.422 120 F N 2.776 122.730 119.950 0.008 0.000 2.456 120 F HA 0.376 4.902 4.527 -0.000 0.000 0.358 120 F C -0.404 175.407 175.800 0.018 0.000 1.095 120 F CA 0.260 58.267 58.000 0.012 0.000 1.216 120 F CB 0.580 39.586 39.000 0.010 0.000 1.125 120 F HN 0.580 nan 8.300 nan 0.000 0.549 121 N N 7.146 125.360 118.700 -0.810 0.000 2.558 121 N HA 0.381 5.121 4.740 -0.000 0.000 0.285 121 N C -2.194 172.791 175.510 -0.875 0.000 1.112 121 N CA -1.736 50.926 53.050 -0.647 0.000 0.857 121 N CB 1.838 40.159 38.487 -0.276 0.000 1.376 121 N HN 0.184 nan 8.380 nan 0.000 0.526 122 P HA -0.090 nan 4.420 nan 0.000 0.229 122 P C -0.461 176.725 177.300 -0.191 0.000 1.150 122 P CA 1.181 64.041 63.100 -0.401 0.000 0.765 122 P CB 0.331 31.962 31.700 -0.113 0.000 0.783 123 D N -0.847 119.440 120.400 -0.188 0.000 2.379 123 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 123 D C 1.440 177.694 176.300 -0.078 0.000 1.065 123 D CA 0.241 54.181 54.000 -0.099 0.000 0.848 123 D CB 0.497 41.251 40.800 -0.077 0.000 0.949 123 D HN 0.254 nan 8.370 nan 0.000 0.509 124 K N 0.219 120.565 120.400 -0.089 0.000 2.504 124 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 124 K C 0.916 177.565 176.600 0.082 0.000 1.350 124 K CA 0.241 56.516 56.287 -0.020 0.000 0.953 124 K CB 0.762 33.249 32.500 -0.022 0.000 1.243 124 K HN -0.069 nan 8.250 nan 0.000 0.534 125 D N 1.279 121.703 120.400 0.041 0.000 2.346 125 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 125 D C 0.488 176.985 176.300 0.328 0.000 1.001 125 D CA 0.327 54.443 54.000 0.193 0.000 0.871 125 D CB 0.774 41.619 40.800 0.075 0.000 0.943 125 D HN -0.146 nan 8.370 nan 0.000 0.518 126 V N 0.241 120.265 119.914 0.183 0.000 2.539 126 V HA 0.671 4.791 4.120 -0.000 0.000 0.292 126 V C 0.939 177.108 176.094 0.125 0.000 1.045 126 V CA 0.230 62.650 62.300 0.200 0.000 0.945 126 V CB 1.243 33.136 31.823 0.117 0.000 0.993 126 V HN 0.397 nan 8.190 nan 0.000 0.464 127 G N 3.400 112.283 108.800 0.138 0.000 2.260 127 G HA2 0.135 4.095 3.960 -0.000 0.000 0.250 127 G HA3 0.135 4.095 3.960 -0.000 0.000 0.250 127 G C -1.322 173.552 174.900 -0.042 0.000 1.340 127 G CA -0.242 44.835 45.100 -0.038 0.000 1.056 127 G HN 0.772 nan 8.290 nan 0.000 0.471 128 V N 0.798 120.573 119.914 -0.232 0.000 2.398 128 V HA 0.759 4.879 4.120 -0.000 0.000 0.286 128 V C -0.716 175.172 176.094 -0.342 0.000 1.026 128 V CA -0.378 61.848 62.300 -0.123 0.000 0.868 128 V CB 0.884 32.683 31.823 -0.039 0.000 0.982 128 V HN 0.561 nan 8.190 nan 0.000 0.443 129 F N 3.251 123.218 119.950 0.029 0.000 2.546 129 F HA 0.817 5.344 4.527 0.001 0.000 0.320 129 F C 0.107 175.919 175.800 0.019 0.000 1.076 129 F CA -0.868 57.143 58.000 0.019 0.000 0.928 129 F CB 2.241 41.242 39.000 0.002 0.000 1.189 129 F HN 0.384 nan 8.300 nan 0.000 0.465 130 V N -0.072 119.954 119.914 0.188 0.000 3.001 130 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 130 V C -0.995 175.151 176.094 0.088 0.000 1.099 130 V CA -0.794 61.588 62.300 0.137 0.000 0.989 130 V CB 1.875 33.799 31.823 0.167 0.000 1.040 130 V HN 0.811 nan 8.190 nan 0.000 0.434 131 Q N 1.263 121.114 119.800 0.084 0.000 2.391 131 Q HA 0.707 5.047 4.340 -0.000 0.000 0.279 131 Q C -2.006 174.056 176.000 0.103 0.000 1.028 131 Q CA -0.541 55.243 55.803 -0.032 0.000 0.836 131 Q CB 3.198 31.884 28.738 -0.087 0.000 1.414 131 Q HN 0.910 nan 8.270 nan 0.000 0.397 132 F N -0.953 119.012 119.950 0.024 0.000 2.608 132 F HA 0.913 5.441 4.527 0.001 0.000 0.309 132 F C -1.229 174.596 175.800 0.041 0.000 1.103 132 F CA -1.111 56.906 58.000 0.029 0.000 0.954 132 F CB 0.945 39.969 39.000 0.040 0.000 1.267 132 F HN 0.510 nan 8.300 nan 0.000 0.444 133 A N 2.630 125.585 122.820 0.224 0.000 2.306 133 A HA 0.847 5.167 4.320 -0.000 0.000 0.330 133 A C -1.394 176.333 177.584 0.239 0.000 1.146 133 A CA -0.731 51.398 52.037 0.153 0.000 0.827 133 A CB 1.263 20.308 19.000 0.074 0.000 1.178 133 A HN 0.999 nan 8.150 nan 0.000 0.490 134 I N 0.982 121.663 120.570 0.183 0.000 2.582 134 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 134 I C -1.138 175.025 176.117 0.076 0.000 1.066 134 I CA -0.582 60.807 61.300 0.147 0.000 1.053 134 I CB 2.127 40.240 38.000 0.189 0.000 1.241 134 I HN 0.586 nan 8.210 nan 0.000 0.421 135 N N 5.677 124.403 118.700 0.042 0.000 2.442 135 N HA 0.452 5.192 4.740 -0.000 0.000 0.274 135 N C -1.538 173.976 175.510 0.006 0.000 1.002 135 N CA -0.431 52.631 53.050 0.020 0.000 0.910 135 N CB 0.997 39.481 38.487 -0.005 0.000 1.244 135 N HN 0.637 nan 8.380 nan 0.000 0.492 136 N N 2.346 121.062 118.700 0.026 0.000 2.417 136 N HA 0.538 5.278 4.740 -0.000 0.000 0.300 136 N C -1.302 174.234 175.510 0.044 0.000 1.102 136 N CA -0.324 52.743 53.050 0.029 0.000 0.886 136 N CB 1.292 39.808 38.487 0.050 0.000 1.203 136 N HN 0.454 nan 8.380 nan 0.000 0.496 137 c N 3.179 121.807 118.600 0.046 0.000 2.522 137 c HA 0.454 5.024 4.570 -0.000 0.000 0.344 137 c C -0.292 173.961 174.090 0.271 0.000 1.104 137 c CA -0.973 55.433 56.329 0.128 0.000 1.317 137 c CB -0.654 41.842 42.510 -0.024 0.000 1.896 137 c HN 0.573 nan 8.230 nan 0.000 0.443 138 I N 1.138 121.869 120.570 0.268 0.000 2.499 138 I HA 0.426 4.596 4.170 -0.000 0.000 0.296 138 I C 0.321 176.548 176.117 0.184 0.000 0.992 138 I CA -0.544 60.885 61.300 0.214 0.000 1.297 138 I CB 0.360 38.404 38.000 0.074 0.000 1.410 138 I HN 0.378 nan 8.210 nan 0.000 0.507 139 K N 3.588 123.913 120.400 -0.125 0.000 2.448 139 K HA 0.271 4.590 4.320 -0.000 0.000 0.278 139 K C -0.731 175.613 176.600 -0.427 0.000 1.009 139 K CA -0.359 55.517 56.287 -0.686 0.000 0.995 139 K CB 0.526 32.565 32.500 -0.769 0.000 0.917 139 K HN 0.436 nan 8.250 nan 0.000 0.481 140 L N 5.324 126.249 121.223 -0.497 0.000 2.277 140 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 140 L C -1.407 175.180 176.870 -0.472 0.000 1.028 140 L CA -0.621 53.982 54.840 -0.395 0.000 0.835 140 L CB 0.796 42.621 42.059 -0.391 0.000 1.215 140 L HN 0.431 nan 8.230 nan 0.000 0.425 141 L N 6.472 127.473 121.223 -0.370 0.000 2.255 141 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 141 L C -0.671 176.066 176.870 -0.222 0.000 1.046 141 L CA -0.046 54.581 54.840 -0.355 0.000 0.816 141 L CB 1.303 43.177 42.059 -0.308 0.000 1.197 141 L HN 0.428 nan 8.230 nan 0.000 0.427 142 V N 6.254 126.025 119.914 -0.239 0.000 2.368 142 V HA 0.479 4.599 4.120 -0.000 0.000 0.266 142 V C 0.225 176.293 176.094 -0.044 0.000 1.045 142 V CA -0.526 61.693 62.300 -0.134 0.000 0.899 142 V CB 0.644 32.286 31.823 -0.302 0.000 1.006 142 V HN 0.738 nan 8.190 nan 0.000 0.470 143 R N 6.410 126.929 120.500 0.031 0.000 2.502 143 R HA 0.427 4.767 4.340 -0.000 0.000 0.298 143 R C -3.004 173.344 176.300 0.081 0.000 1.018 143 R CA -1.905 54.234 56.100 0.066 0.000 0.899 143 R CB 2.542 32.884 30.300 0.070 0.000 1.181 143 R HN 0.396 nan 8.270 nan 0.000 0.444 144 P HA -0.015 nan 4.420 nan 0.000 0.266 144 P C -0.230 177.113 177.300 0.073 0.000 1.180 144 P CA 0.161 63.304 63.100 0.072 0.000 0.765 144 P CB 0.655 32.385 31.700 0.050 0.000 0.806 145 N N 1.201 119.934 118.700 0.056 0.000 2.396 145 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 145 N C 0.800 176.341 175.510 0.052 0.000 1.028 145 N CA 0.796 53.876 53.050 0.049 0.000 0.893 145 N CB -0.264 38.243 38.487 0.034 0.000 0.967 145 N HN 0.556 nan 8.380 nan 0.000 0.440 146 E N 0.620 120.846 120.200 0.043 0.000 2.338 146 E HA 0.136 4.486 4.350 -0.000 0.000 0.231 146 E C -0.564 176.040 176.600 0.008 0.000 1.231 146 E CA -0.111 56.305 56.400 0.028 0.000 1.490 146 E CB -0.321 29.392 29.700 0.022 0.000 1.360 146 E HN 0.198 nan 8.360 nan 0.000 0.435 147 L N 1.289 122.523 121.223 0.018 0.000 2.611 147 L HA 0.289 4.629 4.340 -0.000 0.000 0.263 147 L C -0.494 176.420 176.870 0.072 0.000 0.969 147 L CA -0.666 54.160 54.840 -0.024 0.000 0.894 147 L CB 1.710 43.663 42.059 -0.177 0.000 1.229 147 L HN -0.148 nan 8.230 nan 0.000 0.416 148 K N 1.732 122.195 120.400 0.104 0.000 2.284 148 K HA 0.767 5.087 4.320 -0.000 0.000 0.243 148 K C 0.243 177.037 176.600 0.324 0.000 1.075 148 K CA 0.718 57.116 56.287 0.185 0.000 0.868 148 K CB 0.270 32.850 32.500 0.133 0.000 1.157 148 K HN 0.762 nan 8.250 nan 0.000 0.512 149 G N -0.144 108.857 108.800 0.335 0.000 2.767 149 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 149 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 149 G C -0.169 175.001 174.900 0.450 0.000 1.213 149 G CA -0.258 45.128 45.100 0.477 0.000 0.803 149 G HN 0.761 nan 8.290 nan 0.000 0.603 150 T N 0.483 115.197 114.554 0.267 0.000 2.847 150 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 150 T C -0.654 174.110 174.700 0.107 0.000 0.984 150 T CA -0.797 61.328 62.100 0.041 0.000 0.988 150 T CB 2.233 71.111 68.868 0.017 0.000 1.040 150 T HN 0.430 nan 8.240 nan 0.000 0.528 151 P HA 0.016 nan 4.420 nan 0.000 0.222 151 P C 1.476 178.933 177.300 0.262 0.000 1.147 151 P CA 0.313 63.438 63.100 0.043 0.000 0.790 151 P CB -0.080 31.539 31.700 -0.134 0.000 0.780 152 I N 0.035 120.709 120.570 0.173 0.000 2.700 152 I HA -0.168 4.002 4.170 -0.000 0.000 0.261 152 I C 1.825 178.052 176.117 0.182 0.000 1.219 152 I CA 1.298 62.705 61.300 0.179 0.000 1.463 152 I CB -0.592 37.477 38.000 0.115 0.000 1.092 152 I HN -0.142 nan 8.210 nan 0.000 0.452 153 Q N -1.179 118.748 119.800 0.211 0.000 2.444 153 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 153 Q C 0.638 176.442 176.000 -0.326 0.000 0.948 153 Q CA 0.707 56.492 55.803 -0.030 0.000 0.946 153 Q CB 0.004 28.697 28.738 -0.076 0.000 1.027 153 Q HN 0.503 nan 8.270 nan 0.000 0.513 154 F N -1.973 118.055 119.950 0.129 0.000 2.974 154 F HA 0.332 4.859 4.527 -0.000 0.000 0.357 154 F C 1.587 177.434 175.800 0.079 0.000 1.114 154 F CA -0.075 57.986 58.000 0.103 0.000 1.099 154 F CB 0.076 39.163 39.000 0.144 0.000 1.205 154 F HN -0.023 nan 8.300 nan 0.000 0.535 155 A N 0.846 123.801 122.820 0.226 0.000 1.972 155 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 155 A C 2.109 179.729 177.584 0.061 0.000 1.169 155 A CA 2.207 54.385 52.037 0.235 0.000 0.635 155 A CB -0.919 18.289 19.000 0.347 0.000 0.810 155 A HN 0.376 nan 8.150 nan 0.000 0.446 156 E N 0.724 120.689 120.200 -0.392 0.000 2.072 156 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 156 E C 1.498 178.154 176.600 0.093 0.000 0.985 156 E CA 1.348 57.422 56.400 -0.544 0.000 0.801 156 E CB -1.005 28.429 29.700 -0.443 0.000 0.750 156 E HN 0.673 nan 8.360 nan 0.000 0.452 157 N N 0.295 119.046 118.700 0.084 0.000 2.626 157 N HA 0.048 4.788 4.740 -0.000 0.000 0.193 157 N C 0.207 175.758 175.510 0.068 0.000 1.213 157 N CA 0.123 53.237 53.050 0.106 0.000 0.914 157 N CB -0.376 38.184 38.487 0.121 0.000 0.994 157 N HN 0.424 nan 8.380 nan 0.000 0.447 158 L N 0.810 122.060 121.223 0.045 0.000 2.456 158 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 158 L C 0.785 177.574 176.870 -0.135 0.000 1.189 158 L CA 0.017 54.720 54.840 -0.228 0.000 0.846 158 L CB 0.498 42.201 42.059 -0.594 0.000 1.111 158 L HN 0.101 nan 8.230 nan 0.000 0.475 159 S N 1.076 116.587 115.700 -0.315 0.000 2.569 159 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 159 S C -1.507 172.882 174.600 -0.352 0.000 1.111 159 S CA -0.909 57.244 58.200 -0.079 0.000 0.887 159 S CB 1.465 64.672 63.200 0.012 0.000 1.095 159 S HN 0.430 nan 8.310 nan 0.000 0.476 160 W N 0.964 122.248 121.300 -0.028 0.000 2.781 160 W HA 0.776 5.436 4.660 -0.000 0.000 0.345 160 W C 0.124 176.635 176.519 -0.012 0.000 1.085 160 W CA -0.584 56.740 57.345 -0.035 0.000 1.198 160 W CB 1.742 31.180 29.460 -0.036 0.000 1.423 160 W HN 0.713 nan 8.180 nan 0.000 0.532 161 K N 0.429 120.927 120.400 0.163 0.000 2.499 161 K HA 0.748 5.068 4.320 -0.000 0.000 0.277 161 K C -1.454 175.184 176.600 0.063 0.000 1.025 161 K CA -1.089 55.254 56.287 0.095 0.000 0.900 161 K CB 2.355 34.878 32.500 0.038 0.000 1.494 161 K HN 0.193 nan 8.250 nan 0.000 0.442 162 V N -0.508 119.433 119.914 0.045 0.000 2.864 162 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 162 V C -0.875 175.226 176.094 0.013 0.000 1.073 162 V CA -0.729 61.585 62.300 0.025 0.000 0.956 162 V CB 1.985 33.841 31.823 0.054 0.000 1.023 162 V HN 0.750 nan 8.190 nan 0.000 0.435 163 D N 1.199 121.599 120.400 -0.001 0.000 2.787 163 D HA 0.441 5.081 4.640 -0.000 0.000 0.215 163 D C 0.316 176.609 176.300 -0.012 0.000 1.246 163 D CA 0.498 54.495 54.000 -0.004 0.000 0.798 163 D CB 2.004 42.794 40.800 -0.016 0.000 1.649 163 D HN 1.207 nan 8.370 nan 0.000 0.507 164 G N 1.778 110.578 108.800 -0.002 0.000 2.314 164 G HA2 0.061 4.021 3.960 -0.000 0.000 0.292 164 G HA3 0.061 4.021 3.960 -0.000 0.000 0.292 164 G C 0.905 175.805 174.900 0.000 0.000 1.059 164 G CA 0.733 45.830 45.100 -0.005 0.000 0.982 164 G HN 1.406 nan 8.290 nan 0.000 0.505 165 G N -1.092 107.720 108.800 0.021 0.000 2.366 165 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.299 165 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.299 165 G C 0.086 175.003 174.900 0.027 0.000 1.020 165 G CA 1.449 46.570 45.100 0.035 0.000 1.026 165 G HN 1.411 nan 8.290 nan 0.000 0.512 166 K N -0.937 119.472 120.400 0.016 0.000 2.561 166 K HA 0.458 4.778 4.320 -0.000 0.000 0.254 166 K C -1.152 175.444 176.600 -0.007 0.000 0.942 166 K CA -1.115 55.168 56.287 -0.006 0.000 0.818 166 K CB 1.183 33.652 32.500 -0.052 0.000 1.306 166 K HN 0.137 nan 8.250 nan 0.000 0.435 167 L N 6.242 127.485 121.223 0.034 0.000 2.270 167 L HA 0.446 4.786 4.340 -0.000 0.000 0.286 167 L C -1.155 175.800 176.870 0.142 0.000 1.059 167 L CA -0.393 54.489 54.840 0.069 0.000 0.839 167 L CB 0.116 42.217 42.059 0.069 0.000 1.221 167 L HN 0.516 nan 8.230 nan 0.000 0.431 168 I N 4.636 125.230 120.570 0.040 0.000 2.441 168 I HA 0.537 4.707 4.170 -0.000 0.000 0.287 168 I C 0.533 176.625 176.117 -0.041 0.000 1.049 168 I CA 0.315 61.592 61.300 -0.037 0.000 1.381 168 I CB 1.203 39.153 38.000 -0.084 0.000 1.409 168 I HN 0.738 nan 8.210 nan 0.000 0.523 169 A N 4.939 127.637 122.820 -0.203 0.000 2.386 169 A HA 0.800 5.120 4.320 -0.000 0.000 0.311 169 A C -0.783 176.521 177.584 -0.467 0.000 1.068 169 A CA -0.572 51.087 52.037 -0.629 0.000 0.743 169 A CB 1.353 19.827 19.000 -0.876 0.000 1.258 169 A HN 0.655 nan 8.150 nan 0.000 0.429 170 E N 1.184 121.057 120.200 -0.545 0.000 2.176 170 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 170 E C -1.057 175.345 176.600 -0.330 0.000 0.893 170 E CA -0.422 55.780 56.400 -0.331 0.000 0.761 170 E CB 1.123 30.686 29.700 -0.229 0.000 1.133 170 E HN 0.527 nan 8.360 nan 0.000 0.409 171 N N 5.545 124.108 118.700 -0.229 0.000 2.621 171 N HA 0.364 5.104 4.740 -0.000 0.000 0.237 171 N C -2.296 173.125 175.510 -0.148 0.000 0.997 171 N CA -2.397 50.545 53.050 -0.181 0.000 0.918 171 N CB 1.620 40.013 38.487 -0.157 0.000 1.122 171 N HN 0.312 nan 8.380 nan 0.000 0.510 172 P HA -0.054 nan 4.420 nan 0.000 0.223 172 P C -0.080 177.131 177.300 -0.149 0.000 1.151 172 P CA 0.627 63.664 63.100 -0.104 0.000 0.787 172 P CB 0.057 31.725 31.700 -0.053 0.000 0.788 173 S N -0.435 115.161 115.700 -0.174 0.000 2.580 173 S HA 0.102 4.572 4.470 -0.000 0.000 0.266 173 S C -1.672 172.658 174.600 -0.450 0.000 1.354 173 S CA -0.878 57.109 58.200 -0.355 0.000 1.008 173 S CB -0.442 62.571 63.200 -0.312 0.000 0.898 173 S HN -0.041 nan 8.310 nan 0.000 0.555 174 P HA 0.142 nan 4.420 nan 0.000 0.236 174 P C -0.566 176.362 177.300 -0.620 0.000 1.172 174 P CA 0.932 63.566 63.100 -0.777 0.000 0.759 174 P CB -0.235 30.744 31.700 -1.203 0.000 0.843 175 F N -2.736 117.061 119.950 -0.255 0.000 2.540 175 F HA 0.347 4.874 4.527 -0.000 0.000 0.317 175 F C 0.347 176.055 175.800 -0.152 0.000 1.104 175 F CA -1.650 56.257 58.000 -0.155 0.000 0.913 175 F CB 1.258 40.177 39.000 -0.135 0.000 1.170 175 F HN -0.317 nan 8.300 nan 0.000 0.450 176 Y N 3.380 123.723 120.300 0.071 0.000 2.620 176 Y HA 0.062 4.612 4.550 0.000 0.000 0.330 176 Y C 0.406 176.319 175.900 0.022 0.000 1.186 176 Y CA 0.122 58.199 58.100 -0.038 0.000 1.467 176 Y CB 0.366 38.700 38.460 -0.210 0.000 1.262 176 Y HN 0.237 nan 8.280 nan 0.000 0.550 177 M N 3.896 123.595 119.600 0.164 0.000 2.055 177 M HA 0.148 4.628 4.480 -0.000 0.000 0.347 177 M C -0.643 175.779 176.300 0.203 0.000 1.123 177 M CA -0.605 54.796 55.300 0.168 0.000 1.035 177 M CB 0.445 33.119 32.600 0.123 0.000 1.484 177 M HN 0.548 nan 8.290 nan 0.000 0.428 178 N N 3.279 122.085 118.700 0.176 0.000 2.508 178 N HA 0.233 4.973 4.740 -0.000 0.000 0.253 178 N C -0.636 174.986 175.510 0.186 0.000 1.145 178 N CA -0.132 53.018 53.050 0.166 0.000 0.973 178 N CB -0.012 38.533 38.487 0.097 0.000 1.305 178 N HN 0.466 nan 8.380 nan 0.000 0.506 179 I N 1.005 121.702 120.570 0.211 0.000 2.587 179 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 179 I C 1.588 177.812 176.117 0.179 0.000 1.134 179 I CA 0.523 61.964 61.300 0.235 0.000 1.410 179 I CB 0.932 39.092 38.000 0.266 0.000 1.392 179 I HN 0.595 nan 8.210 nan 0.000 0.545 180 G N 5.348 114.255 108.800 0.179 0.000 2.781 180 G HA2 0.130 4.090 3.960 -0.000 0.000 0.208 180 G HA3 0.130 4.090 3.960 -0.000 0.000 0.208 180 G C 0.302 175.268 174.900 0.111 0.000 1.099 180 G CA -0.009 45.167 45.100 0.127 0.000 0.776 180 G HN 0.514 nan 8.290 nan 0.000 0.532 181 E N -0.242 120.041 120.200 0.138 0.000 2.291 181 E HA 0.498 4.848 4.350 -0.000 0.000 0.276 181 E C -2.267 174.410 176.600 0.128 0.000 0.896 181 E CA -0.695 55.767 56.400 0.103 0.000 0.774 181 E CB 2.390 32.136 29.700 0.077 0.000 1.227 181 E HN 0.033 nan 8.360 nan 0.000 0.413 182 L N 3.875 125.136 121.223 0.065 0.000 2.541 182 L HA 0.423 4.763 4.340 -0.000 0.000 0.266 182 L C -1.266 175.594 176.870 -0.017 0.000 0.966 182 L CA -0.086 54.764 54.840 0.018 0.000 0.871 182 L CB 1.778 43.783 42.059 -0.089 0.000 1.232 182 L HN 0.522 nan 8.230 nan 0.000 0.408 183 T N 1.353 115.903 114.554 -0.005 0.000 2.829 183 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 183 T C -0.828 173.908 174.700 0.060 0.000 0.999 183 T CA -0.496 61.612 62.100 0.013 0.000 0.983 183 T CB 1.497 70.365 68.868 0.000 0.000 0.968 183 T HN 0.362 nan 8.240 nan 0.000 0.446 184 F N 2.276 122.165 119.950 -0.102 0.000 2.507 184 F HA 0.604 5.131 4.527 -0.000 0.000 0.328 184 F C 0.796 176.565 175.800 -0.051 0.000 1.136 184 F CA -0.620 57.322 58.000 -0.097 0.000 0.930 184 F CB 1.171 40.117 39.000 -0.089 0.000 1.166 184 F HN 1.171 nan 8.300 nan 0.000 0.436 185 G N 3.952 112.396 108.800 -0.593 0.000 2.393 185 G HA2 0.080 4.040 3.960 -0.000 0.000 0.299 185 G HA3 0.080 4.040 3.960 -0.000 0.000 0.299 185 G C 1.128 175.894 174.900 -0.223 0.000 0.990 185 G CA 0.733 45.544 45.100 -0.481 0.000 1.118 185 G HN 2.276 nan 8.290 nan 0.000 0.513 186 G N -1.284 107.437 108.800 -0.132 0.000 2.186 186 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.266 186 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.266 186 G C 0.476 175.347 174.900 -0.050 0.000 0.982 186 G CA 1.345 46.399 45.100 -0.076 0.000 0.670 186 G HN 0.942 nan 8.290 nan 0.000 0.533 187 K N 0.571 120.945 120.400 -0.043 0.000 2.345 187 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 187 K C 0.287 176.903 176.600 0.026 0.000 0.934 187 K CA -0.081 56.202 56.287 -0.007 0.000 0.801 187 K CB 1.768 34.264 32.500 -0.007 0.000 1.137 187 K HN 0.390 nan 8.250 nan 0.000 0.424 188 S N 3.682 119.396 115.700 0.025 0.000 2.565 188 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 188 S C 0.210 174.834 174.600 0.040 0.000 1.309 188 S CA -0.638 57.579 58.200 0.028 0.000 1.043 188 S CB 0.314 63.528 63.200 0.023 0.000 0.939 188 S HN 0.350 nan 8.310 nan 0.000 0.504 189 I N 3.459 124.042 120.570 0.020 0.000 2.441 189 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 189 I C -2.315 173.824 176.117 0.036 0.000 0.994 189 I CA -2.729 58.584 61.300 0.021 0.000 1.144 189 I CB 0.733 38.694 38.000 -0.066 0.000 1.314 189 I HN 0.508 nan 8.210 nan 0.000 0.445 190 P HA 0.016 nan 4.420 nan 0.000 0.261 190 P C 0.207 177.631 177.300 0.206 0.000 1.183 190 P CA 0.249 63.439 63.100 0.149 0.000 0.761 190 P CB 0.335 32.146 31.700 0.185 0.000 0.785 191 S N 3.318 119.121 115.700 0.172 0.000 2.606 191 S HA 0.252 4.722 4.470 -0.000 0.000 0.257 191 S C -0.206 174.612 174.600 0.363 0.000 1.327 191 S CA 0.146 58.470 58.200 0.207 0.000 0.984 191 S CB 0.435 63.716 63.200 0.134 0.000 0.941 191 S HN 0.673 nan 8.310 nan 0.000 0.576 192 H N -0.200 119.005 119.070 0.225 0.000 3.057 192 H HA 0.182 4.738 4.556 -0.000 0.000 0.308 192 H C -1.641 173.596 175.328 -0.153 0.000 1.276 192 H CA -0.586 55.387 56.048 -0.124 0.000 1.325 192 H CB 0.443 29.958 29.762 -0.411 0.000 1.963 192 H HN 0.840 nan 8.280 nan 0.000 0.524 193 Y N 2.413 122.535 120.300 -0.297 0.000 2.330 193 Y HA 0.495 5.045 4.550 -0.000 0.000 0.341 193 Y C -0.158 175.712 175.900 -0.051 0.000 1.278 193 Y CA -0.979 57.072 58.100 -0.082 0.000 1.453 193 Y CB 0.405 38.820 38.460 -0.075 0.000 1.342 193 Y HN 0.262 nan 8.280 nan 0.000 0.590 194 I N 3.598 124.364 120.570 0.327 0.000 2.420 194 I HA 0.279 4.448 4.170 -0.000 0.000 0.282 194 I C -2.706 173.429 176.117 0.029 0.000 1.019 194 I CA -2.597 58.799 61.300 0.160 0.000 1.130 194 I CB 1.092 39.117 38.000 0.042 0.000 1.262 194 I HN 0.471 nan 8.210 nan 0.000 0.454 195 P HA 0.162 nan 4.420 nan 0.000 0.267 195 P C -2.592 174.431 177.300 -0.462 0.000 1.200 195 P CA -1.035 61.720 63.100 -0.576 0.000 0.772 195 P CB -0.160 31.414 31.700 -0.211 0.000 0.855 196 P HA 0.056 nan 4.420 nan 0.000 0.276 196 P C -0.095 177.050 177.300 -0.258 0.000 1.244 196 P CA -0.194 62.694 63.100 -0.353 0.000 0.801 196 P CB 0.395 31.888 31.700 -0.346 0.000 1.006 197 K N -1.291 118.985 120.400 -0.207 0.000 3.010 197 K HA -0.152 4.168 4.320 -0.000 0.000 0.255 197 K C 0.437 176.960 176.600 -0.129 0.000 0.929 197 K CA 0.688 56.882 56.287 -0.155 0.000 0.687 197 K CB -1.556 30.860 32.500 -0.141 0.000 1.304 197 K HN 0.555 nan 8.250 nan 0.000 0.479 198 S N -1.357 114.262 115.700 -0.135 0.000 2.843 198 S HA 0.602 5.072 4.470 -0.000 0.000 0.301 198 S C -1.139 173.402 174.600 -0.097 0.000 1.206 198 S CA 0.012 58.152 58.200 -0.100 0.000 0.875 198 S CB 2.100 65.247 63.200 -0.088 0.000 1.248 198 S HN 0.360 nan 8.310 nan 0.000 0.555 199 T N -1.013 113.507 114.554 -0.057 0.000 2.883 199 T HA 0.719 5.069 4.350 -0.000 0.000 0.296 199 T C -1.705 173.015 174.700 0.035 0.000 1.117 199 T CA -0.592 61.466 62.100 -0.071 0.000 1.006 199 T CB 1.718 70.519 68.868 -0.111 0.000 1.191 199 T HN 0.687 nan 8.240 nan 0.000 0.508 200 W N 0.658 121.794 121.300 -0.274 0.000 3.127 200 W HA 0.646 5.305 4.660 -0.000 0.000 0.330 200 W C -1.974 174.260 176.519 -0.476 0.000 1.187 200 W CA -1.139 55.974 57.345 -0.386 0.000 1.198 200 W CB 2.151 31.342 29.460 -0.448 0.000 1.408 200 W HN 1.104 nan 8.180 nan 0.000 0.529 201 A N 4.644 126.721 122.820 -1.239 0.000 2.311 201 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 201 A C -1.837 175.252 177.584 -0.825 0.000 1.189 201 A CA -0.429 51.137 52.037 -0.784 0.000 0.791 201 A CB 0.476 19.140 19.000 -0.560 0.000 1.172 201 A HN 0.407 nan 8.150 nan 0.000 0.481 202 F N 1.138 121.013 119.950 -0.125 0.000 2.425 202 F HA 0.382 4.909 4.527 -0.000 0.000 0.331 202 F C 0.351 176.139 175.800 -0.019 0.000 1.085 202 F CA -0.351 57.657 58.000 0.013 0.000 1.028 202 F CB 1.312 40.408 39.000 0.161 0.000 1.177 202 F HN 0.458 nan 8.300 nan 0.000 0.487 203 D N 2.420 122.946 120.400 0.209 0.000 2.302 203 D HA 0.454 5.094 4.640 -0.000 0.000 0.248 203 D C -0.049 176.338 176.300 0.144 0.000 1.094 203 D CA 0.061 54.135 54.000 0.123 0.000 0.897 203 D CB 1.268 42.121 40.800 0.088 0.000 1.200 203 D HN 0.273 nan 8.370 nan 0.000 0.429 214 V N 1.555 121.541 119.914 0.121 0.000 2.656 214 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 214 V C -0.072 176.035 176.094 0.021 0.000 1.051 214 V CA -0.524 61.781 62.300 0.007 0.000 0.893 214 V CB 1.781 33.343 31.823 -0.435 0.000 0.999 214 V HN 0.647 nan 8.190 nan 0.000 0.426 215 S N 2.875 118.586 115.700 0.019 0.000 2.568 215 S HA 0.892 5.362 4.470 -0.000 0.000 0.293 215 S C -1.449 173.249 174.600 0.164 0.000 1.089 215 S CA -0.640 57.573 58.200 0.021 0.000 0.945 215 S CB 1.923 65.090 63.200 -0.056 0.000 1.077 215 S HN 0.916 nan 8.310 nan 0.000 0.485 216 W N 0.984 122.290 121.300 0.010 0.000 3.275 216 W HA 0.733 5.393 4.660 -0.000 0.000 0.306 216 W C -1.803 174.804 176.519 0.147 0.000 1.259 216 W CA -0.956 56.431 57.345 0.070 0.000 1.194 216 W CB 0.599 30.146 29.460 0.144 0.000 1.375 216 W HN 0.494 nan 8.180 nan 0.000 0.564 217 R N 3.069 123.745 120.500 0.293 0.000 2.670 217 R HA 0.686 5.026 4.340 -0.000 0.000 0.289 217 R C 0.021 176.540 176.300 0.365 0.000 0.965 217 R CA -1.039 55.203 56.100 0.236 0.000 0.899 217 R CB 2.469 32.828 30.300 0.098 0.000 1.173 217 R HN 0.700 nan 8.270 nan 0.000 0.456 218 I N -0.991 119.805 120.570 0.377 0.000 3.078 218 I HA 0.491 4.661 4.170 -0.000 0.000 0.318 218 I C -0.307 175.921 176.117 0.184 0.000 1.016 218 I CA -0.806 60.675 61.300 0.302 0.000 1.130 218 I CB 0.834 39.026 38.000 0.321 0.000 1.397 218 I HN 0.436 nan 8.210 nan 0.000 0.570 219 I N 3.296 123.950 120.570 0.140 0.000 2.297 219 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 219 I C -0.274 175.880 176.117 0.062 0.000 1.033 219 I CA -0.473 60.879 61.300 0.087 0.000 1.253 219 I CB 0.488 38.526 38.000 0.065 0.000 1.396 219 I HN 0.719 nan 8.210 nan 0.000 0.476 220 N N 3.524 122.256 118.700 0.053 0.000 2.399 220 N HA 0.020 4.760 4.740 -0.000 0.000 0.250 220 N C -0.119 175.394 175.510 0.005 0.000 1.272 220 N CA -0.421 52.648 53.050 0.032 0.000 0.928 220 N CB 0.390 38.898 38.487 0.035 0.000 1.158 220 N HN 0.381 nan 8.380 nan 0.000 0.463 221 D N -0.939 119.454 120.400 -0.012 0.000 2.355 221 D HA -0.039 4.601 4.640 -0.000 0.000 0.253 221 D C -0.080 176.210 176.300 -0.017 0.000 1.187 221 D CA 0.659 54.642 54.000 -0.029 0.000 0.900 221 D CB -0.231 40.541 40.800 -0.047 0.000 0.915 221 D HN 0.576 nan 8.370 nan 0.000 0.516 222 Q N -0.856 118.940 119.800 -0.006 0.000 2.141 222 Q HA 0.280 4.620 4.340 -0.000 0.000 0.248 222 Q C 1.211 177.212 176.000 0.001 0.000 0.834 222 Q CA -0.161 55.640 55.803 -0.003 0.000 1.096 222 Q CB 1.201 29.940 28.738 0.000 0.000 1.189 222 Q HN 0.240 nan 8.270 nan 0.000 0.471 223 G N 0.426 109.226 108.800 0.000 0.000 2.238 223 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.270 223 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.270 223 G C 0.502 175.411 174.900 0.014 0.000 0.977 223 G CA 0.234 45.338 45.100 0.005 0.000 0.639 223 G HN 0.543 nan 8.290 nan 0.000 0.544 224 G N -1.004 107.805 108.800 0.015 0.000 2.547 224 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 224 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 224 G C -0.081 174.837 174.900 0.030 0.000 1.211 224 G CA -0.915 44.196 45.100 0.019 0.000 0.950 224 G HN 0.568 nan 8.290 nan 0.000 0.504 225 L N 0.795 122.035 121.223 0.029 0.000 2.276 225 L HA 0.233 4.573 4.340 -0.000 0.000 0.286 225 L C 0.330 177.220 176.870 0.033 0.000 1.061 225 L CA -0.689 54.175 54.840 0.040 0.000 0.807 225 L CB 1.373 43.452 42.059 0.033 0.000 1.177 225 L HN 0.599 nan 8.230 nan 0.000 0.429 226 D N 2.589 123.023 120.400 0.058 0.000 2.414 226 D HA 0.144 4.784 4.640 -0.000 0.000 0.259 226 D C 0.263 176.563 176.300 -0.002 0.000 1.269 226 D CA -0.330 53.702 54.000 0.054 0.000 1.028 226 D CB 0.736 41.610 40.800 0.124 0.000 1.093 226 D HN 0.422 nan 8.370 nan 0.000 0.545 227 R N -0.122 120.340 120.500 -0.063 0.000 2.801 227 R HA 0.358 4.698 4.340 -0.000 0.000 0.273 227 R C -0.336 175.716 176.300 -0.414 0.000 1.080 227 R CA -0.767 55.190 56.100 -0.238 0.000 1.197 227 R CB 0.035 30.146 30.300 -0.315 0.000 1.109 227 R HN 0.370 nan 8.270 nan 0.000 0.535 228 L N 0.961 121.872 121.223 -0.520 0.000 2.325 228 L HA 0.403 4.743 4.340 -0.000 0.000 0.279 228 L C -1.324 175.003 176.870 -0.904 0.000 1.054 228 L CA -0.393 54.123 54.840 -0.541 0.000 0.804 228 L CB 0.885 42.752 42.059 -0.320 0.000 1.200 228 L HN 0.559 nan 8.230 nan 0.000 0.436 229 Y N 1.521 121.388 120.300 -0.722 0.000 2.605 229 Y HA 0.732 5.282 4.550 -0.000 0.000 0.343 229 Y C -0.008 175.434 175.900 -0.764 0.000 1.036 229 Y CA -0.841 56.764 58.100 -0.825 0.000 1.065 229 Y CB 2.323 40.081 38.460 -1.170 0.000 1.288 229 Y HN 0.503 nan 8.280 nan 0.000 0.481 230 S N 0.810 116.360 115.700 -0.250 0.000 2.549 230 S HA 0.720 5.190 4.470 -0.000 0.000 0.280 230 S C -1.066 173.613 174.600 0.131 0.000 1.109 230 S CA -1.053 57.109 58.200 -0.062 0.000 0.905 230 S CB 2.354 65.529 63.200 -0.042 0.000 1.081 230 S HN 0.560 nan 8.310 nan 0.000 0.477 231 K N 0.693 121.230 120.400 0.227 0.000 2.305 231 K HA 0.549 4.869 4.320 -0.000 0.000 0.268 231 K C -1.156 175.561 176.600 0.195 0.000 1.034 231 K CA -0.833 55.610 56.287 0.261 0.000 0.879 231 K CB 1.169 33.928 32.500 0.433 0.000 1.506 231 K HN 0.475 nan 8.250 nan 0.000 0.425 232 N N 0.000 118.822 118.700 0.203 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 53.155 53.050 0.174 0.000 0.885 232 N CB 0.000 38.565 38.487 0.130 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667