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 1oez_1_X DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGCTSA GPHFNXXXXX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDXXXXX XXXXXXXXXX XSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.674 112.909 114.554 0.048 0.000 3.003 2 T HA 0.398 4.747 4.350 -0.001 0.000 0.261 2 T C 0.350 175.111 174.700 0.102 0.000 1.003 2 T CA 0.209 62.352 62.100 0.070 0.000 0.917 2 T CB 0.034 68.941 68.868 0.064 0.000 1.084 2 T HN 0.547 nan 8.240 nan 0.000 0.522 3 K N 0.822 121.277 120.400 0.091 0.000 2.498 3 K HA 0.830 5.150 4.320 -0.001 0.000 0.254 3 K C -1.394 175.261 176.600 0.091 0.000 0.933 3 K CA -0.620 55.739 56.287 0.119 0.000 0.806 3 K CB 2.800 35.367 32.500 0.112 0.000 1.301 3 K HN 0.239 nan 8.250 nan 0.000 0.432 4 A N 1.010 123.912 122.820 0.135 0.000 2.594 4 A HA 0.826 5.146 4.320 -0.001 0.000 0.291 4 A C -1.639 176.069 177.584 0.207 0.000 1.105 4 A CA -0.728 51.379 52.037 0.117 0.000 0.694 4 A CB 2.079 21.077 19.000 -0.003 0.000 1.291 4 A HN 0.382 nan 8.150 nan 0.000 0.410 5 V N -0.812 119.194 119.914 0.155 0.000 3.147 5 V HA 0.716 4.835 4.120 -0.001 0.000 0.306 5 V C -1.515 174.656 176.094 0.129 0.000 1.209 5 V CA -0.207 62.161 62.300 0.114 0.000 1.023 5 V CB 1.878 33.701 31.823 -0.000 0.000 1.059 5 V HN 1.838 nan 8.190 nan 0.000 0.435 6 C N 4.932 124.296 119.300 0.108 0.000 2.642 6 C HA 0.755 5.214 4.460 -0.001 0.000 0.344 6 C C -0.978 174.032 174.990 0.033 0.000 1.110 6 C CA -0.331 58.744 59.018 0.095 0.000 1.298 6 C CB 0.842 28.702 27.740 0.201 0.000 1.827 6 C HN 0.824 nan 8.230 nan 0.000 0.467 7 V N 7.464 127.387 119.914 0.015 0.000 2.364 7 V HA 0.365 4.484 4.120 -0.001 0.000 0.272 7 V C 0.095 176.192 176.094 0.005 0.000 1.036 7 V CA -0.160 62.140 62.300 -0.000 0.000 0.880 7 V CB 1.147 32.966 31.823 -0.007 0.000 0.991 7 V HN 0.740 nan 8.190 nan 0.000 0.460 8 L N 6.264 127.492 121.223 0.008 0.000 2.276 8 L HA 0.566 4.906 4.340 -0.001 0.000 0.286 8 L C 0.178 177.043 176.870 -0.008 0.000 1.061 8 L CA -0.055 54.791 54.840 0.009 0.000 0.807 8 L CB 0.730 42.808 42.059 0.032 0.000 1.177 8 L HN 0.573 nan 8.230 nan 0.000 0.429 9 K N 1.521 121.911 120.400 -0.016 0.000 2.509 9 K HA 0.842 5.161 4.320 -0.001 0.000 0.266 9 K C -0.463 176.120 176.600 -0.029 0.000 0.987 9 K CA -0.806 55.468 56.287 -0.022 0.000 0.868 9 K CB 2.674 35.162 32.500 -0.019 0.000 1.421 9 K HN 0.696 nan 8.250 nan 0.000 0.444 10 G N -0.234 108.548 108.800 -0.030 0.000 2.749 10 G HA2 0.115 4.075 3.960 -0.001 0.000 0.300 10 G HA3 0.115 4.075 3.960 -0.001 0.000 0.300 10 G C -0.632 174.252 174.900 -0.027 0.000 1.352 10 G CA -0.374 44.706 45.100 -0.034 0.000 0.789 10 G HN 0.592 nan 8.290 nan 0.000 0.509 11 D N -1.260 119.124 120.400 -0.026 0.000 2.277 11 D HA 0.192 4.832 4.640 -0.001 0.000 0.208 11 D C 1.473 177.763 176.300 -0.017 0.000 0.962 11 D CA 1.491 55.480 54.000 -0.019 0.000 0.865 11 D CB -0.035 40.755 40.800 -0.017 0.000 0.939 11 D HN 0.540 nan 8.370 nan 0.000 0.510 12 G N -0.394 108.394 108.800 -0.020 0.000 2.702 12 G HA2 0.337 4.297 3.960 -0.001 0.000 0.254 12 G HA3 0.337 4.297 3.960 -0.001 0.000 0.254 12 G C -1.677 173.210 174.900 -0.022 0.000 1.380 12 G CA -0.506 44.583 45.100 -0.018 0.000 1.042 12 G HN -0.011 nan 8.290 nan 0.000 0.557 13 P HA 0.114 nan 4.420 nan 0.000 0.249 13 P C 0.291 177.569 177.300 -0.035 0.000 1.229 13 P CA -0.070 63.015 63.100 -0.025 0.000 0.788 13 P CB 0.111 31.798 31.700 -0.022 0.000 1.072 14 V N 1.474 121.362 119.914 -0.044 0.000 2.529 14 V HA 0.047 4.167 4.120 -0.001 0.000 0.292 14 V C 0.439 176.508 176.094 -0.041 0.000 1.028 14 V CA 0.549 62.815 62.300 -0.056 0.000 1.074 14 V CB -0.153 31.628 31.823 -0.071 0.000 0.958 14 V HN 0.176 nan 8.190 nan 0.000 0.481 15 Q N 2.744 122.520 119.800 -0.040 0.000 2.309 15 Q HA 0.739 5.079 4.340 -0.001 0.000 0.273 15 Q C -0.168 175.814 176.000 -0.031 0.000 1.040 15 Q CA -0.531 55.254 55.803 -0.030 0.000 0.834 15 Q CB 2.793 31.516 28.738 -0.026 0.000 1.345 15 Q HN 0.947 nan 8.270 nan 0.000 0.414 16 G N 1.131 109.917 108.800 -0.023 0.000 2.559 16 G HA2 0.671 4.631 3.960 -0.001 0.000 0.291 16 G HA3 0.671 4.631 3.960 -0.001 0.000 0.291 16 G C -1.750 173.134 174.900 -0.028 0.000 1.424 16 G CA -0.544 44.539 45.100 -0.028 0.000 0.786 16 G HN 0.445 nan 8.290 nan 0.000 0.485 17 I N 1.000 121.539 120.570 -0.051 0.000 2.478 17 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 17 I C -0.881 175.153 176.117 -0.138 0.000 1.042 17 I CA -0.782 60.472 61.300 -0.075 0.000 1.067 17 I CB 1.966 39.918 38.000 -0.080 0.000 1.233 17 I HN 0.151 nan 8.210 nan 0.000 0.431 18 I N 5.622 126.101 120.570 -0.150 0.000 2.433 18 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 18 I C -0.416 175.409 176.117 -0.487 0.000 1.001 18 I CA -0.632 60.483 61.300 -0.308 0.000 1.119 18 I CB 1.796 39.693 38.000 -0.173 0.000 1.289 18 I HN 0.527 nan 8.210 nan 0.000 0.438 19 N N 5.621 123.804 118.700 -0.862 0.000 2.405 19 N HA 0.586 5.325 4.740 -0.001 0.000 0.299 19 N C -1.257 173.633 175.510 -1.033 0.000 1.075 19 N CA -0.283 52.177 53.050 -0.984 0.000 0.884 19 N CB 2.248 39.666 38.487 -1.781 0.000 1.194 19 N HN 0.232 nan 8.380 nan 0.000 0.491 20 F N 0.191 119.969 119.950 -0.287 0.000 2.532 20 F HA 0.389 4.916 4.527 -0.001 0.000 0.321 20 F C 0.482 176.346 175.800 0.106 0.000 1.089 20 F CA -0.797 57.185 58.000 -0.029 0.000 0.926 20 F CB 2.026 41.023 39.000 -0.006 0.000 1.168 20 F HN 0.344 nan 8.300 nan 0.000 0.459 21 E N 2.108 122.565 120.200 0.429 0.000 2.308 21 E HA 0.356 4.705 4.350 -0.001 0.000 0.275 21 E C -1.782 174.964 176.600 0.244 0.000 0.890 21 E CA -0.690 55.914 56.400 0.341 0.000 0.754 21 E CB 2.055 32.004 29.700 0.416 0.000 1.207 21 E HN 0.723 nan 8.360 nan 0.000 0.426 22 Q N 3.160 123.063 119.800 0.171 0.000 2.589 22 Q HA 0.189 4.529 4.340 -0.001 0.000 0.245 22 Q C -0.445 175.609 176.000 0.090 0.000 0.931 22 Q CA -0.299 55.578 55.803 0.124 0.000 0.730 22 Q CB 1.345 30.149 28.738 0.110 0.000 1.315 22 Q HN 0.376 nan 8.270 nan 0.000 0.469 23 K N 0.763 121.208 120.400 0.075 0.000 2.167 23 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 23 K C 0.430 177.055 176.600 0.043 0.000 1.052 23 K CA 1.519 57.839 56.287 0.055 0.000 0.956 23 K CB 0.461 32.987 32.500 0.044 0.000 0.735 23 K HN 0.691 nan 8.250 nan 0.000 0.451 24 E N 0.117 120.342 120.200 0.042 0.000 2.145 24 E HA 0.415 4.765 4.350 -0.001 0.000 0.270 24 E C 0.834 177.453 176.600 0.032 0.000 0.906 24 E CA 0.229 56.648 56.400 0.032 0.000 0.761 24 E CB 1.179 30.895 29.700 0.026 0.000 1.116 24 E HN 0.157 nan 8.360 nan 0.000 0.408 25 S N 2.146 117.861 115.700 0.025 0.000 2.393 25 S HA -0.373 4.097 4.470 -0.001 0.000 0.234 25 S C 1.712 176.321 174.600 0.016 0.000 1.064 25 S CA 2.701 60.913 58.200 0.020 0.000 1.088 25 S CB -0.337 62.871 63.200 0.012 0.000 0.939 25 S HN 0.779 nan 8.310 nan 0.000 0.448 26 N N 0.362 119.069 118.700 0.012 0.000 2.290 26 N HA 0.115 4.854 4.740 -0.001 0.000 0.179 26 N C 1.120 176.640 175.510 0.017 0.000 1.016 26 N CA 0.461 53.515 53.050 0.006 0.000 0.871 26 N CB -0.485 38.002 38.487 0.001 0.000 0.987 26 N HN 0.545 nan 8.380 nan 0.000 0.431 27 G N 1.091 109.907 108.800 0.026 0.000 2.785 27 G HA2 0.078 4.037 3.960 -0.001 0.000 0.256 27 G HA3 0.078 4.037 3.960 -0.001 0.000 0.256 27 G C -2.470 172.460 174.900 0.051 0.000 1.248 27 G CA -0.645 44.476 45.100 0.036 0.000 0.914 27 G HN 0.193 nan 8.290 nan 0.000 0.580 28 P HA 0.339 nan 4.420 nan 0.000 0.277 28 P C -0.558 176.804 177.300 0.103 0.000 1.240 28 P CA -0.561 62.586 63.100 0.077 0.000 0.798 28 P CB 1.370 33.111 31.700 0.067 0.000 0.979 29 V N 3.068 123.063 119.914 0.135 0.000 2.370 29 V HA 0.232 4.351 4.120 -0.001 0.000 0.279 29 V C 0.499 176.719 176.094 0.211 0.000 1.029 29 V CA -0.480 61.933 62.300 0.189 0.000 0.870 29 V CB 0.655 32.616 31.823 0.230 0.000 0.984 29 V HN 0.430 nan 8.190 nan 0.000 0.451 30 K N 3.456 123.996 120.400 0.235 0.000 2.276 30 K HA 0.589 4.908 4.320 -0.001 0.000 0.283 30 K C -0.879 175.930 176.600 0.348 0.000 1.044 30 K CA -0.237 56.205 56.287 0.259 0.000 0.944 30 K CB 1.414 34.047 32.500 0.222 0.000 1.012 30 K HN 0.504 nan 8.250 nan 0.000 0.472 31 V N 3.824 123.904 119.914 0.276 0.000 2.483 31 V HA 0.566 4.686 4.120 -0.001 0.000 0.297 31 V C -1.152 175.070 176.094 0.214 0.000 1.027 31 V CA -0.884 61.466 62.300 0.084 0.000 0.855 31 V CB 0.592 32.432 31.823 0.029 0.000 0.995 31 V HN 0.959 nan 8.190 nan 0.000 0.424 32 W N 3.489 124.684 121.300 -0.175 0.000 3.213 32 W HA 0.925 5.584 4.660 -0.001 0.000 0.318 32 W C -0.218 176.232 176.519 -0.116 0.000 1.248 32 W CA -0.039 57.240 57.345 -0.109 0.000 1.187 32 W CB 1.277 30.696 29.460 -0.068 0.000 1.403 32 W HN 1.027 nan 8.180 nan 0.000 0.556 33 G N 0.539 109.330 108.800 -0.016 0.000 2.367 33 G HA2 0.452 4.411 3.960 -0.001 0.000 0.272 33 G HA3 0.452 4.411 3.960 -0.001 0.000 0.272 33 G C -1.680 173.194 174.900 -0.044 0.000 1.271 33 G CA -0.267 44.762 45.100 -0.118 0.000 0.893 33 G HN 1.026 nan 8.290 nan 0.000 0.485 34 S N -0.864 114.796 115.700 -0.066 0.000 2.548 34 S HA 0.763 5.232 4.470 -0.001 0.000 0.276 34 S C -1.158 173.402 174.600 -0.067 0.000 1.129 34 S CA -0.585 57.583 58.200 -0.053 0.000 0.931 34 S CB 0.969 64.154 63.200 -0.025 0.000 1.068 34 S HN 0.665 nan 8.310 nan 0.000 0.480 35 I N 4.738 125.261 120.570 -0.079 0.000 2.498 35 I HA 0.473 4.642 4.170 -0.001 0.000 0.290 35 I C -0.187 175.887 176.117 -0.072 0.000 1.032 35 I CA -0.714 60.539 61.300 -0.077 0.000 1.073 35 I CB 2.082 40.020 38.000 -0.104 0.000 1.251 35 I HN 0.600 nan 8.210 nan 0.000 0.426 36 K N 3.242 123.606 120.400 -0.059 0.000 2.280 36 K HA 0.832 5.152 4.320 -0.001 0.000 0.234 36 K C 0.616 177.179 176.600 -0.061 0.000 1.028 36 K CA -0.438 55.818 56.287 -0.053 0.000 0.882 36 K CB 1.680 34.158 32.500 -0.036 0.000 1.194 36 K HN 0.715 nan 8.250 nan 0.000 0.458 37 G N 0.085 108.853 108.800 -0.053 0.000 2.136 37 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.242 37 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.242 37 G C -0.240 174.615 174.900 -0.075 0.000 0.989 37 G CA 0.337 45.406 45.100 -0.052 0.000 0.682 37 G HN 0.355 nan 8.290 nan 0.000 0.522 38 L N 0.779 121.938 121.223 -0.107 0.000 2.431 38 L HA 0.664 5.003 4.340 -0.001 0.000 0.260 38 L C 1.473 178.320 176.870 -0.037 0.000 1.098 38 L CA -0.315 54.418 54.840 -0.178 0.000 0.800 38 L CB 0.948 42.797 42.059 -0.350 0.000 1.210 38 L HN 0.314 nan 8.230 nan 0.000 0.465 39 T N -2.362 112.232 114.554 0.067 0.000 2.910 39 T HA 0.179 4.528 4.350 -0.001 0.000 0.293 39 T C -0.084 174.744 174.700 0.213 0.000 1.015 39 T CA -0.827 61.360 62.100 0.145 0.000 1.094 39 T CB 1.118 70.085 68.868 0.165 0.000 0.968 39 T HN 0.593 nan 8.240 nan 0.000 0.521 40 E N 0.764 121.031 120.200 0.112 0.000 2.502 40 E HA 0.371 4.721 4.350 -0.001 0.000 0.261 40 E C 0.785 177.438 176.600 0.088 0.000 0.974 40 E CA 0.961 57.414 56.400 0.088 0.000 0.936 40 E CB -0.441 29.286 29.700 0.044 0.000 0.926 40 E HN 1.119 nan 8.360 nan 0.000 0.459 41 G N 2.449 111.292 108.800 0.072 0.000 2.352 41 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.324 41 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.324 41 G C -1.063 173.826 174.900 -0.018 0.000 1.249 41 G CA -0.567 44.532 45.100 -0.001 0.000 1.053 41 G HN 0.548 nan 8.290 nan 0.000 0.492 42 L N 1.426 122.571 121.223 -0.130 0.000 2.326 42 L HA 0.570 4.909 4.340 -0.001 0.000 0.278 42 L C 0.041 176.708 176.870 -0.339 0.000 1.092 42 L CA -0.672 54.096 54.840 -0.120 0.000 0.810 42 L CB 1.126 43.141 42.059 -0.073 0.000 1.153 42 L HN 0.541 nan 8.230 nan 0.000 0.439 43 H N 1.895 120.986 119.070 0.035 0.000 2.689 43 H HA 0.209 4.765 4.556 -0.001 0.000 0.346 43 H C 0.045 175.447 175.328 0.124 0.000 1.037 43 H CA -0.688 55.407 56.048 0.078 0.000 1.234 43 H CB 2.015 31.818 29.762 0.068 0.000 1.572 43 H HN 0.768 nan 8.280 nan 0.000 0.524 44 G N 1.915 110.854 108.800 0.232 0.000 2.368 44 G HA2 0.097 4.057 3.960 -0.001 0.000 0.233 44 G HA3 0.097 4.057 3.960 -0.001 0.000 0.233 44 G C -0.881 174.259 174.900 0.401 0.000 1.267 44 G CA 0.270 45.492 45.100 0.203 0.000 0.873 44 G HN 0.364 nan 8.290 nan 0.000 0.539 45 F N 2.827 122.851 119.950 0.123 0.000 2.579 45 F HA 0.617 5.143 4.527 -0.001 0.000 0.325 45 F C 0.009 175.872 175.800 0.105 0.000 1.162 45 F CA -1.182 56.907 58.000 0.148 0.000 0.946 45 F CB 1.413 40.475 39.000 0.102 0.000 1.211 45 F HN 0.493 nan 8.300 nan 0.000 0.447 46 R N 3.999 124.463 120.500 -0.060 0.000 2.707 46 R HA 0.634 4.974 4.340 -0.001 0.000 0.272 46 R C -1.848 174.420 176.300 -0.053 0.000 1.011 46 R CA -1.229 54.804 56.100 -0.112 0.000 0.893 46 R CB 2.547 32.751 30.300 -0.159 0.000 1.233 46 R HN 0.304 nan 8.270 nan 0.000 0.464 47 V N 2.948 122.818 119.914 -0.074 0.000 2.407 47 V HA 0.268 4.388 4.120 -0.001 0.000 0.278 47 V C 0.186 176.301 176.094 0.034 0.000 1.037 47 V CA -0.351 61.948 62.300 -0.001 0.000 0.900 47 V CB 0.981 32.795 31.823 -0.014 0.000 0.983 47 V HN 0.584 nan 8.190 nan 0.000 0.459 48 H N 2.561 121.606 119.070 -0.041 0.000 2.525 48 H HA 0.252 4.807 4.556 -0.001 0.000 0.340 48 H C 0.809 176.050 175.328 -0.146 0.000 1.168 48 H CA -0.487 55.546 56.048 -0.025 0.000 1.247 48 H CB 2.290 32.057 29.762 0.009 0.000 1.568 48 H HN 0.751 nan 8.280 nan 0.000 0.536 49 E N 1.699 121.816 120.200 -0.140 0.000 2.097 49 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 49 E C -0.465 175.796 176.600 -0.565 0.000 1.000 49 E CA 1.281 57.394 56.400 -0.479 0.000 0.804 49 E CB 0.237 29.417 29.700 -0.867 0.000 0.740 49 E HN 0.234 nan 8.360 nan 0.000 0.454 50 F N -0.980 118.970 119.950 0.001 0.000 2.480 50 F HA 0.430 4.957 4.527 -0.001 0.000 0.329 50 F C 0.926 176.694 175.800 -0.052 0.000 1.091 50 F CA -0.843 57.136 58.000 -0.035 0.000 0.972 50 F CB 1.786 40.780 39.000 -0.010 0.000 1.150 50 F HN -0.155 nan 8.300 nan 0.000 0.467 51 G N 1.125 109.998 108.800 0.121 0.000 3.741 51 G HA2 0.117 4.077 3.960 -0.001 0.000 0.263 51 G HA3 0.117 4.077 3.960 -0.001 0.000 0.263 51 G C -0.823 174.100 174.900 0.038 0.000 1.175 51 G CA -0.122 44.998 45.100 0.032 0.000 1.642 51 G HN 0.491 nan 8.290 nan 0.000 0.644 52 D N 0.272 120.713 120.400 0.068 0.000 2.440 52 D HA 0.170 4.810 4.640 -0.001 0.000 0.239 52 D C 0.153 176.463 176.300 0.015 0.000 1.084 52 D CA -0.538 53.479 54.000 0.029 0.000 0.843 52 D CB 0.536 41.349 40.800 0.021 0.000 1.097 52 D HN 0.254 nan 8.370 nan 0.000 0.531 53 N N 1.984 120.681 118.700 -0.005 0.000 2.401 53 N HA 0.006 4.746 4.740 -0.001 0.000 0.264 53 N C 1.145 176.644 175.510 -0.017 0.000 1.238 53 N CA -0.047 52.995 53.050 -0.014 0.000 0.889 53 N CB 0.857 39.332 38.487 -0.020 0.000 1.196 53 N HN 0.376 nan 8.380 nan 0.000 0.511 54 T N -2.180 112.364 114.554 -0.017 0.000 2.881 54 T HA -0.079 4.271 4.350 -0.001 0.000 0.270 54 T C 1.216 175.906 174.700 -0.018 0.000 1.068 54 T CA 0.682 62.771 62.100 -0.019 0.000 1.131 54 T CB 0.030 68.884 68.868 -0.024 0.000 0.871 54 T HN 0.153 nan 8.240 nan 0.000 0.479 55 A N 0.629 123.439 122.820 -0.016 0.000 3.214 55 A HA 0.741 5.060 4.320 -0.001 0.000 0.304 55 A C 1.084 178.657 177.584 -0.018 0.000 0.969 55 A CA -0.124 51.904 52.037 -0.015 0.000 0.986 55 A CB -0.628 18.366 19.000 -0.011 0.000 1.073 55 A HN 1.104 nan 8.150 nan 0.000 0.487 56 G N -0.519 108.267 108.800 -0.023 0.000 2.575 56 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 56 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 56 G C 1.044 175.919 174.900 -0.042 0.000 1.264 56 G CA 0.004 45.086 45.100 -0.031 0.000 0.935 56 G HN 0.976 nan 8.290 nan 0.000 0.568 57 C N 0.015 119.277 119.300 -0.063 0.000 2.432 57 C HA 0.079 4.538 4.460 -0.001 0.000 0.282 57 C C 3.135 178.071 174.990 -0.089 0.000 1.388 57 C CA 1.784 60.741 59.018 -0.103 0.000 1.777 57 C CB -1.659 25.992 27.740 -0.148 0.000 1.882 57 C HN 0.849 nan 8.230 nan 0.000 0.520 58 T N 1.665 116.190 114.554 -0.048 0.000 2.788 58 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 58 T C 1.907 176.616 174.700 0.014 0.000 1.044 58 T CA 2.010 64.101 62.100 -0.016 0.000 1.139 58 T CB -0.360 68.506 68.868 -0.003 0.000 0.867 58 T HN 0.791 nan 8.240 nan 0.000 0.454 59 S N 1.404 117.111 115.700 0.012 0.000 2.607 59 S HA 0.263 4.733 4.470 -0.001 0.000 0.224 59 S C 2.160 176.824 174.600 0.106 0.000 0.969 59 S CA 0.447 58.672 58.200 0.042 0.000 0.927 59 S CB -0.358 62.849 63.200 0.011 0.000 0.772 59 S HN 0.482 nan 8.310 nan 0.000 0.533 60 A N 1.535 124.400 122.820 0.074 0.000 2.172 60 A HA 0.451 4.770 4.320 -0.001 0.000 0.216 60 A C 1.662 179.386 177.584 0.234 0.000 1.154 60 A CA 0.803 52.907 52.037 0.112 0.000 0.701 60 A CB -1.422 17.544 19.000 -0.056 0.000 0.789 60 A HN 1.433 nan 8.150 nan 0.000 0.465 61 G N -0.816 108.138 108.800 0.258 0.000 2.598 61 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.244 61 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.244 61 G C -2.352 172.701 174.900 0.255 0.000 1.302 61 G CA -0.117 45.151 45.100 0.281 0.000 0.903 61 G HN 0.541 nan 8.290 nan 0.000 0.575 62 P HA 0.299 nan 4.420 nan 0.000 0.282 62 P C -0.089 177.128 177.300 -0.138 0.000 1.287 62 P CA -0.457 62.628 63.100 -0.025 0.000 0.792 62 P CB 0.245 31.862 31.700 -0.138 0.000 1.163 63 H N -1.076 117.684 119.070 -0.517 0.000 2.897 63 H HA 0.026 4.581 4.556 -0.001 0.000 0.347 63 H C -0.020 175.059 175.328 -0.416 0.000 1.068 63 H CA -0.552 55.094 56.048 -0.670 0.000 1.426 63 H CB -0.025 29.251 29.762 -0.811 0.000 1.410 63 H HN 0.291 nan 8.280 nan 0.000 0.597 64 F N 2.508 122.290 119.950 -0.280 0.000 2.504 64 F HA 0.314 4.841 4.527 -0.001 0.000 0.369 64 F C 0.218 175.928 175.800 -0.150 0.000 1.082 64 F CA 0.079 57.942 58.000 -0.227 0.000 1.216 64 F CB -0.661 38.219 39.000 -0.199 0.000 1.108 64 F HN 0.819 nan 8.300 nan 0.000 0.554 79 R N 2.221 122.514 120.500 -0.346 0.000 2.514 79 R HA 0.486 4.825 4.340 -0.001 0.000 0.296 79 R C -1.489 174.537 176.300 -0.457 0.000 1.012 79 R CA -0.465 55.459 56.100 -0.292 0.000 0.897 79 R CB 0.989 31.201 30.300 -0.148 0.000 1.184 79 R HN 0.573 nan 8.270 nan 0.000 0.440 80 H N 1.339 120.375 119.070 -0.057 0.000 2.710 80 H HA 0.152 4.708 4.556 -0.001 0.000 0.361 80 H C 1.176 176.396 175.328 -0.179 0.000 1.175 80 H CA -0.555 55.418 56.048 -0.124 0.000 1.206 80 H CB 2.100 31.815 29.762 -0.079 0.000 1.750 80 H HN 0.346 nan 8.280 nan 0.000 0.553 81 V N 0.439 120.239 119.914 -0.189 0.000 2.594 81 V HA -0.051 4.069 4.120 -0.001 0.000 0.253 81 V C 1.639 177.673 176.094 -0.100 0.000 1.069 81 V CA 2.275 64.427 62.300 -0.246 0.000 1.082 81 V CB -0.920 30.567 31.823 -0.561 0.000 0.680 81 V HN 0.895 nan 8.190 nan 0.000 0.469 82 G N -0.266 108.497 108.800 -0.062 0.000 2.920 82 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.208 82 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.208 82 G C 0.165 175.017 174.900 -0.080 0.000 1.159 82 G CA 0.228 45.335 45.100 0.011 0.000 0.784 82 G HN 0.570 nan 8.290 nan 0.000 0.535 83 D N 1.090 121.449 120.400 -0.069 0.000 2.435 83 D HA 0.167 4.806 4.640 -0.001 0.000 0.230 83 D C 1.514 177.804 176.300 -0.016 0.000 1.215 83 D CA -0.087 53.861 54.000 -0.087 0.000 0.947 83 D CB 1.135 41.909 40.800 -0.043 0.000 1.048 83 D HN 0.140 nan 8.370 nan 0.000 0.512 84 L N 1.016 122.241 121.223 0.003 0.000 2.478 84 L HA 0.137 4.477 4.340 -0.001 0.000 0.223 84 L C 1.566 178.520 176.870 0.141 0.000 1.140 84 L CA 0.239 55.132 54.840 0.088 0.000 0.842 84 L CB -0.425 41.694 42.059 0.101 0.000 0.953 84 L HN 0.543 nan 8.230 nan 0.000 0.452 85 G N 0.171 109.037 108.800 0.109 0.000 2.443 85 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.209 85 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.209 85 G C -0.714 174.277 174.900 0.152 0.000 1.176 85 G CA -0.620 44.543 45.100 0.105 0.000 1.074 85 G HN 0.164 nan 8.290 nan 0.000 0.577 86 N N 0.060 118.835 118.700 0.125 0.000 2.292 86 N HA 0.649 5.388 4.740 -0.001 0.000 0.303 86 N C 0.121 175.661 175.510 0.050 0.000 1.140 86 N CA 0.227 53.345 53.050 0.113 0.000 0.788 86 N CB 2.303 40.824 38.487 0.057 0.000 1.361 86 N HN 1.276 nan 8.380 nan 0.000 0.489 87 V N -1.434 118.469 119.914 -0.018 0.000 2.966 87 V HA 0.710 4.830 4.120 -0.001 0.000 0.317 87 V C 0.117 176.199 176.094 -0.019 0.000 1.070 87 V CA -0.367 61.849 62.300 -0.140 0.000 1.008 87 V CB 1.566 33.144 31.823 -0.409 0.000 1.070 87 V HN 0.555 nan 8.190 nan 0.000 0.457 88 T N 2.767 117.304 114.554 -0.028 0.000 2.786 88 T HA 0.754 5.103 4.350 -0.001 0.000 0.283 88 T C -0.055 174.658 174.700 0.022 0.000 0.992 88 T CA 0.102 62.212 62.100 0.016 0.000 0.954 88 T CB 1.153 70.021 68.868 -0.000 0.000 0.934 88 T HN 1.307 nan 8.240 nan 0.000 0.440 89 A N 3.500 126.366 122.820 0.077 0.000 2.301 89 A HA 0.655 4.974 4.320 -0.001 0.000 0.312 89 A C 0.307 177.913 177.584 0.037 0.000 1.182 89 A CA -0.880 51.187 52.037 0.050 0.000 0.826 89 A CB 0.335 19.384 19.000 0.082 0.000 1.134 89 A HN 0.858 nan 8.150 nan 0.000 0.501 90 D N 1.367 121.776 120.400 0.015 0.000 2.440 90 D HA 0.108 4.747 4.640 -0.001 0.000 0.269 90 D C 1.103 177.412 176.300 0.015 0.000 1.249 90 D CA -0.156 53.851 54.000 0.012 0.000 1.055 90 D CB 0.344 41.147 40.800 0.004 0.000 1.104 90 D HN 0.533 nan 8.370 nan 0.000 0.561 91 K N -0.981 119.425 120.400 0.011 0.000 2.209 91 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 91 K C 0.296 176.901 176.600 0.009 0.000 1.048 91 K CA 1.228 57.522 56.287 0.011 0.000 0.940 91 K CB -0.260 32.245 32.500 0.008 0.000 0.729 91 K HN 0.268 nan 8.250 nan 0.000 0.451 92 D N 0.506 120.909 120.400 0.005 0.000 2.340 92 D HA 0.048 4.688 4.640 -0.001 0.000 0.220 92 D C 0.859 177.157 176.300 -0.002 0.000 1.039 92 D CA 0.891 54.891 54.000 0.001 0.000 0.866 92 D CB 0.667 41.466 40.800 -0.002 0.000 0.913 92 D HN 0.543 nan 8.370 nan 0.000 0.523 93 G N 0.638 109.439 108.800 0.001 0.000 2.136 93 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.242 93 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.242 93 G C 0.210 175.094 174.900 -0.027 0.000 0.989 93 G CA 0.046 45.141 45.100 -0.007 0.000 0.682 93 G HN 0.273 nan 8.290 nan 0.000 0.522 94 V N 0.636 120.537 119.914 -0.020 0.000 2.370 94 V HA 0.785 4.905 4.120 -0.001 0.000 0.283 94 V C 0.549 176.623 176.094 -0.033 0.000 1.023 94 V CA -0.200 62.082 62.300 -0.031 0.000 0.857 94 V CB 1.599 33.409 31.823 -0.022 0.000 0.985 94 V HN 1.140 nan 8.190 nan 0.000 0.443 95 A N 3.676 126.462 122.820 -0.057 0.000 2.271 95 A HA 0.658 4.977 4.320 -0.001 0.000 0.317 95 A C -0.570 176.968 177.584 -0.077 0.000 1.245 95 A CA -0.602 51.393 52.037 -0.070 0.000 0.857 95 A CB 0.383 19.318 19.000 -0.109 0.000 1.175 95 A HN 0.733 nan 8.150 nan 0.000 0.512 96 D N 2.040 122.409 120.400 -0.053 0.000 2.280 96 D HA 0.415 5.054 4.640 -0.001 0.000 0.243 96 D C -0.381 175.890 176.300 -0.048 0.000 1.129 96 D CA 0.228 54.207 54.000 -0.035 0.000 0.848 96 D CB 1.719 42.513 40.800 -0.009 0.000 1.107 96 D HN 0.180 nan 8.370 nan 0.000 0.471 97 V N 1.744 121.629 119.914 -0.049 0.000 2.435 97 V HA 0.525 4.645 4.120 -0.001 0.000 0.290 97 V C 0.246 176.371 176.094 0.052 0.000 1.030 97 V CA -0.411 61.852 62.300 -0.062 0.000 0.881 97 V CB 1.756 33.490 31.823 -0.149 0.000 0.983 97 V HN 0.504 nan 8.190 nan 0.000 0.445 98 S N 5.349 121.082 115.700 0.055 0.000 2.511 98 S HA 0.643 5.112 4.470 -0.001 0.000 0.233 98 S C -1.072 173.579 174.600 0.084 0.000 1.104 98 S CA -0.344 57.915 58.200 0.098 0.000 1.129 98 S CB 0.198 63.431 63.200 0.055 0.000 1.159 98 S HN 0.565 nan 8.310 nan 0.000 0.451 99 I N 2.652 123.296 120.570 0.123 0.000 2.785 99 I HA 0.531 4.701 4.170 -0.001 0.000 0.302 99 I C -0.284 175.909 176.117 0.127 0.000 1.069 99 I CA -0.675 60.698 61.300 0.122 0.000 1.045 99 I CB 2.334 40.436 38.000 0.169 0.000 1.236 99 I HN 0.468 nan 8.210 nan 0.000 0.429 100 E N 4.047 124.310 120.200 0.105 0.000 2.199 100 E HA 0.277 4.627 4.350 -0.001 0.000 0.265 100 E C -1.757 174.905 176.600 0.104 0.000 0.882 100 E CA -0.534 55.928 56.400 0.103 0.000 0.759 100 E CB 1.825 31.567 29.700 0.069 0.000 1.148 100 E HN 0.436 nan 8.360 nan 0.000 0.412 101 D N 2.179 122.651 120.400 0.121 0.000 2.863 101 D HA 0.197 4.837 4.640 -0.001 0.000 0.245 101 D C -0.592 175.771 176.300 0.105 0.000 1.211 101 D CA -0.448 53.620 54.000 0.113 0.000 0.888 101 D CB 1.999 42.882 40.800 0.137 0.000 1.483 101 D HN 0.278 nan 8.370 nan 0.000 0.533 102 S N 1.974 117.724 115.700 0.084 0.000 2.572 102 S HA 0.097 4.566 4.470 -0.001 0.000 0.228 102 S C 1.496 176.147 174.600 0.085 0.000 0.963 102 S CA -0.268 57.977 58.200 0.075 0.000 0.939 102 S CB 0.739 63.971 63.200 0.053 0.000 0.804 102 S HN 0.412 nan 8.310 nan 0.000 0.480 103 V N 1.724 121.700 119.914 0.104 0.000 2.581 103 V HA 0.221 4.340 4.120 -0.001 0.000 0.240 103 V C 1.079 177.294 176.094 0.202 0.000 1.054 103 V CA 0.403 62.787 62.300 0.140 0.000 1.076 103 V CB -0.257 31.620 31.823 0.090 0.000 0.748 103 V HN 0.556 nan 8.190 nan 0.000 0.474 104 I N -1.341 119.324 120.570 0.157 0.000 3.211 104 I HA 0.548 4.718 4.170 -0.001 0.000 0.297 104 I C 0.181 176.397 176.117 0.165 0.000 1.095 104 I CA 0.305 61.714 61.300 0.180 0.000 1.239 104 I CB 0.975 39.063 38.000 0.146 0.000 1.455 104 I HN 0.146 nan 8.210 nan 0.000 0.630 105 S N 1.124 116.913 115.700 0.148 0.000 2.625 105 S HA 0.553 5.023 4.470 -0.001 0.000 0.271 105 S C -0.265 174.364 174.600 0.049 0.000 1.161 105 S CA -0.866 57.395 58.200 0.101 0.000 0.820 105 S CB 1.510 64.771 63.200 0.102 0.000 1.137 105 S HN 0.692 nan 8.310 nan 0.000 0.470 106 L N 2.121 123.364 121.223 0.033 0.000 2.857 106 L HA 0.394 4.733 4.340 -0.001 0.000 0.249 106 L C 0.124 176.994 176.870 -0.000 0.000 1.172 106 L CA -0.085 54.750 54.840 -0.009 0.000 0.980 106 L CB 0.291 42.352 42.059 0.003 0.000 1.299 106 L HN 0.668 nan 8.230 nan 0.000 0.535 107 S N -1.763 113.949 115.700 0.020 0.000 2.625 107 S HA 0.845 5.315 4.470 -0.001 0.000 0.271 107 S C -0.070 174.550 174.600 0.034 0.000 1.161 107 S CA -0.216 57.996 58.200 0.019 0.000 0.820 107 S CB 2.227 65.436 63.200 0.015 0.000 1.137 107 S HN 0.302 nan 8.310 nan 0.000 0.470 108 G N 1.245 110.064 108.800 0.032 0.000 2.693 108 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.226 108 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.226 108 G C -0.143 174.808 174.900 0.085 0.000 1.354 108 G CA 0.425 45.547 45.100 0.038 0.000 0.873 108 G HN 0.759 nan 8.290 nan 0.000 0.562 109 D N -0.326 120.129 120.400 0.092 0.000 2.178 109 D HA -0.025 4.615 4.640 -0.001 0.000 0.201 109 D C 1.688 178.224 176.300 0.394 0.000 0.980 109 D CA 1.611 55.725 54.000 0.192 0.000 0.842 109 D CB -0.134 40.761 40.800 0.158 0.000 0.948 109 D HN 0.466 nan 8.370 nan 0.000 0.472 110 H N -0.785 118.358 119.070 0.122 0.000 2.537 110 H HA 0.188 4.743 4.556 -0.001 0.000 0.295 110 H C -0.033 175.456 175.328 0.269 0.000 1.054 110 H CA -1.119 55.048 56.048 0.199 0.000 1.156 110 H CB -0.810 29.002 29.762 0.083 0.000 1.468 110 H HN 0.038 nan 8.280 nan 0.000 0.551 111 C N 1.817 121.280 119.300 0.271 0.000 2.653 111 C HA 0.106 4.565 4.460 -0.001 0.000 0.421 111 C C 2.085 177.027 174.990 -0.081 0.000 1.334 111 C CA -0.296 58.772 59.018 0.083 0.000 1.885 111 C CB -1.308 26.447 27.740 0.025 0.000 2.645 111 C HN 0.742 nan 8.230 nan 0.000 0.601 112 I N 3.800 124.265 120.570 -0.175 0.000 4.018 112 I HA 0.370 4.539 4.170 -0.001 0.000 0.337 112 I C 0.425 176.327 176.117 -0.357 0.000 1.327 112 I CA -0.175 60.902 61.300 -0.372 0.000 1.100 112 I CB -0.342 37.456 38.000 -0.337 0.000 1.025 112 I HN 0.467 nan 8.210 nan 0.000 0.396 113 I N 3.574 123.990 120.570 -0.257 0.000 2.668 113 I HA 0.170 4.340 4.170 -0.001 0.000 0.285 113 I C 1.492 177.500 176.117 -0.182 0.000 1.168 113 I CA 1.450 62.625 61.300 -0.208 0.000 1.424 113 I CB 0.583 38.502 38.000 -0.135 0.000 1.377 113 I HN 0.547 nan 8.210 nan 0.000 0.560 114 G N 4.937 113.642 108.800 -0.158 0.000 2.157 114 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 114 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 114 G C 0.430 175.251 174.900 -0.131 0.000 0.979 114 G CA -0.281 44.750 45.100 -0.115 0.000 0.650 114 G HN 0.583 nan 8.290 nan 0.000 0.529 115 R N -0.588 119.789 120.500 -0.205 0.000 2.719 115 R HA 0.704 5.044 4.340 -0.001 0.000 0.233 115 R C -0.486 175.726 176.300 -0.146 0.000 1.257 115 R CA -0.329 55.638 56.100 -0.221 0.000 1.109 115 R CB 0.652 30.692 30.300 -0.434 0.000 1.447 115 R HN 0.118 nan 8.270 nan 0.000 0.537 116 T N 1.594 116.087 114.554 -0.101 0.000 2.797 116 T HA 0.299 4.649 4.350 -0.001 0.000 0.279 116 T C -0.895 173.786 174.700 -0.033 0.000 0.991 116 T CA -0.596 61.472 62.100 -0.053 0.000 0.979 116 T CB 1.146 69.997 68.868 -0.028 0.000 0.943 116 T HN 0.121 nan 8.240 nan 0.000 0.444 117 L N 5.029 126.234 121.223 -0.032 0.000 2.312 117 L HA 0.697 5.037 4.340 -0.001 0.000 0.281 117 L C -0.937 175.921 176.870 -0.020 0.000 1.070 117 L CA -0.140 54.682 54.840 -0.030 0.000 0.805 117 L CB 0.905 42.976 42.059 0.020 0.000 1.174 117 L HN 0.435 nan 8.230 nan 0.000 0.434 118 V N 5.415 125.330 119.914 0.001 0.000 2.709 118 V HA 0.481 4.600 4.120 -0.001 0.000 0.308 118 V C -0.738 175.427 176.094 0.120 0.000 1.062 118 V CA -0.830 61.453 62.300 -0.028 0.000 0.901 118 V CB 2.050 33.754 31.823 -0.199 0.000 1.003 118 V HN 0.557 nan 8.190 nan 0.000 0.425 119 V N 4.736 124.708 119.914 0.097 0.000 2.435 119 V HA 0.583 4.702 4.120 -0.001 0.000 0.290 119 V C -0.416 175.718 176.094 0.067 0.000 1.030 119 V CA -0.135 62.303 62.300 0.231 0.000 0.881 119 V CB 1.301 33.241 31.823 0.195 0.000 0.983 119 V HN 0.913 nan 8.190 nan 0.000 0.445 120 H N 3.964 123.151 119.070 0.195 0.000 2.502 120 H HA 0.286 4.842 4.556 -0.001 0.000 0.338 120 H C 0.591 176.077 175.328 0.264 0.000 1.155 120 H CA 0.124 56.283 56.048 0.185 0.000 1.237 120 H CB 2.240 32.112 29.762 0.183 0.000 1.534 120 H HN 0.879 nan 8.280 nan 0.000 0.523 121 E N 1.703 122.091 120.200 0.313 0.000 2.051 121 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 121 E C -0.011 176.741 176.600 0.254 0.000 0.991 121 E CA 0.848 57.428 56.400 0.299 0.000 0.799 121 E CB 0.417 30.219 29.700 0.170 0.000 0.748 121 E HN 0.143 nan 8.360 nan 0.000 0.449 122 K N -0.260 120.249 120.400 0.182 0.000 2.106 122 K HA 0.607 4.927 4.320 -0.001 0.000 0.246 122 K C -0.262 176.359 176.600 0.033 0.000 0.987 122 K CA -0.085 56.238 56.287 0.061 0.000 0.904 122 K CB 1.568 34.106 32.500 0.063 0.000 1.071 122 K HN 0.393 nan 8.250 nan 0.000 0.453 123 A N 0.959 123.755 122.820 -0.040 0.000 2.386 123 A HA 0.209 4.529 4.320 -0.001 0.000 0.248 123 A C 0.088 177.673 177.584 0.002 0.000 1.082 123 A CA -0.103 51.915 52.037 -0.031 0.000 0.789 123 A CB 0.081 19.048 19.000 -0.055 0.000 1.025 123 A HN 0.773 nan 8.150 nan 0.000 0.490 124 D N 0.650 121.057 120.400 0.011 0.000 2.325 124 D HA 0.455 5.095 4.640 -0.001 0.000 0.251 124 D C 0.328 176.632 176.300 0.006 0.000 1.196 124 D CA 0.899 54.901 54.000 0.004 0.000 0.866 124 D CB 0.497 41.303 40.800 0.009 0.000 1.101 124 D HN 0.662 nan 8.370 nan 0.000 0.476 143 R N 1.445 121.908 120.500 -0.062 0.000 2.248 143 R HA 0.390 4.730 4.340 -0.001 0.000 0.337 143 R C 0.725 176.942 176.300 -0.138 0.000 1.085 143 R CA -0.273 55.689 56.100 -0.230 0.000 0.934 143 R CB 0.087 30.228 30.300 -0.266 0.000 1.034 143 R HN 0.579 nan 8.270 nan 0.000 0.465 144 L N 1.592 122.744 121.223 -0.118 0.000 2.095 144 L HA 0.134 4.474 4.340 -0.001 0.000 0.204 144 L C 0.920 177.748 176.870 -0.069 0.000 1.080 144 L CA 0.758 55.559 54.840 -0.064 0.000 0.759 144 L CB -0.022 42.011 42.059 -0.043 0.000 0.914 144 L HN 0.619 nan 8.230 nan 0.000 0.439 145 A N -1.312 121.459 122.820 -0.080 0.000 2.612 145 A HA 0.639 4.959 4.320 -0.001 0.000 0.293 145 A C -1.243 176.302 177.584 -0.065 0.000 1.075 145 A CA -0.438 51.563 52.037 -0.059 0.000 0.680 145 A CB 1.356 20.334 19.000 -0.036 0.000 1.279 145 A HN 0.264 nan 8.150 nan 0.000 0.411 146 C N -1.159 118.110 119.300 -0.052 0.000 3.306 146 C HA 1.048 5.507 4.460 -0.001 0.000 0.335 146 C C 0.047 175.020 174.990 -0.028 0.000 1.382 146 C CA 0.023 59.010 59.018 -0.051 0.000 1.254 146 C CB 1.185 28.865 27.740 -0.100 0.000 1.555 146 C HN 2.535 nan 8.230 nan 0.000 0.463 147 G N -0.165 108.623 108.800 -0.019 0.000 2.623 147 G HA2 0.635 4.594 3.960 -0.001 0.000 0.290 147 G HA3 0.635 4.594 3.960 -0.001 0.000 0.290 147 G C -1.716 173.174 174.900 -0.017 0.000 1.437 147 G CA -0.437 44.655 45.100 -0.013 0.000 0.798 147 G HN 1.358 nan 8.290 nan 0.000 0.488 148 V N 0.938 120.840 119.914 -0.021 0.000 2.546 148 V HA 0.330 4.450 4.120 -0.001 0.000 0.284 148 V C 0.471 176.542 176.094 -0.039 0.000 1.050 148 V CA -0.398 61.881 62.300 -0.036 0.000 0.981 148 V CB 1.360 33.163 31.823 -0.033 0.000 0.990 148 V HN 0.536 nan 8.190 nan 0.000 0.474 149 I N 4.429 124.950 120.570 -0.082 0.000 2.363 149 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 149 I C 0.967 177.020 176.117 -0.107 0.000 1.075 149 I CA 0.528 61.758 61.300 -0.118 0.000 1.333 149 I CB 0.453 38.280 38.000 -0.289 0.000 1.415 149 I HN 0.740 nan 8.210 nan 0.000 0.502 150 G N 6.496 115.263 108.800 -0.055 0.000 2.454 150 G HA2 0.677 4.637 3.960 -0.001 0.000 0.329 150 G HA3 0.677 4.637 3.960 -0.001 0.000 0.329 150 G C -0.395 174.487 174.900 -0.030 0.000 1.177 150 G CA -0.820 44.254 45.100 -0.042 0.000 0.951 150 G HN 0.461 nan 8.290 nan 0.000 0.485 151 I N 1.085 121.639 120.570 -0.026 0.000 2.648 151 I HA 0.331 4.500 4.170 -0.001 0.000 0.284 151 I C 0.900 177.020 176.117 0.006 0.000 1.153 151 I CA 0.221 61.515 61.300 -0.011 0.000 1.426 151 I CB 1.069 39.062 38.000 -0.011 0.000 1.381 151 I HN 0.500 nan 8.210 nan 0.000 0.571 152 A N 6.027 128.860 122.820 0.022 0.000 2.354 152 A HA 0.505 4.824 4.320 -0.001 0.000 0.321 152 A C -0.385 177.220 177.584 0.035 0.000 1.125 152 A CA -0.603 51.451 52.037 0.028 0.000 0.799 152 A CB 1.411 20.431 19.000 0.034 0.000 1.293 152 A HN 0.718 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481