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 3k90_1_D DATA FIRST_RESID 1 DATA SEQUENCE MASELTPEER SELKNSIAEF HTYQLDPGSC SSLHAQRIHA PPELVWSIVR DATA SEQUENCE RFDKPQTYKH FIKSCSVEQN FEMRVGCTRD VIVISGLPAN TSTERLDILD DATA SEQUENCE DERRVTGFSI IGGEHRLTNY KSVTTVHRFE KENRIWTVVL ESYVVDMPEG DATA SEQUENCE NSEDDTRMFA DTVVKLNLQK LATVAEAMAR 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 1.031 123.862 122.820 0.018 0.000 1.972 2 A HA -0.024 4.293 4.320 -0.005 0.000 0.219 2 A C 1.940 179.538 177.584 0.023 0.000 1.169 2 A CA 2.376 54.424 52.037 0.017 0.000 0.635 2 A CB -0.583 18.435 19.000 0.030 0.000 0.810 2 A HN 0.599 nan 8.150 nan 0.000 0.446 3 S N -1.750 113.971 115.700 0.035 0.000 2.577 3 S HA 0.463 4.930 4.470 -0.005 0.000 0.219 3 S C 0.376 175.002 174.600 0.043 0.000 0.962 3 S CA 0.647 58.878 58.200 0.052 0.000 0.921 3 S CB -0.236 63.006 63.200 0.071 0.000 0.789 3 S HN 0.772 nan 8.310 nan 0.000 0.497 4 E N 1.514 121.727 120.200 0.022 0.000 2.185 4 E HA 0.641 4.988 4.350 -0.005 0.000 0.261 4 E C -0.472 176.127 176.600 -0.003 0.000 0.879 4 E CA -0.862 55.545 56.400 0.012 0.000 0.756 4 E CB 0.478 30.183 29.700 0.010 0.000 1.152 4 E HN 0.519 nan 8.360 nan 0.000 0.416 5 L N 2.221 123.440 121.223 -0.006 0.000 2.485 5 L HA 0.287 4.624 4.340 -0.005 0.000 0.275 5 L C 1.582 178.438 176.870 -0.023 0.000 1.207 5 L CA -0.257 54.570 54.840 -0.021 0.000 0.855 5 L CB 0.866 42.914 42.059 -0.017 0.000 1.114 5 L HN 0.836 nan 8.230 nan 0.000 0.485 6 T N -0.421 114.111 114.554 -0.036 0.000 2.813 6 T HA 0.166 4.513 4.350 -0.005 0.000 0.297 6 T C -1.796 172.901 174.700 -0.005 0.000 1.036 6 T CA -1.547 60.539 62.100 -0.023 0.000 1.044 6 T CB 1.099 69.951 68.868 -0.027 0.000 0.993 6 T HN 0.365 nan 8.240 nan 0.000 0.535 7 P HA -0.087 nan 4.420 nan 0.000 0.216 7 P C 1.252 178.575 177.300 0.038 0.000 1.153 7 P CA 1.180 64.291 63.100 0.019 0.000 0.858 7 P CB 0.008 31.719 31.700 0.018 0.000 0.789 8 E N -0.255 119.975 120.200 0.051 0.000 2.110 8 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 8 E C 1.957 178.636 176.600 0.132 0.000 0.988 8 E CA 1.173 57.630 56.400 0.096 0.000 0.804 8 E CB -0.653 29.120 29.700 0.121 0.000 0.745 8 E HN 0.423 nan 8.360 nan 0.000 0.458 9 E N 0.398 120.624 120.200 0.043 0.000 2.047 9 E HA -0.183 4.164 4.350 -0.005 0.000 0.191 9 E C 2.142 178.807 176.600 0.108 0.000 0.987 9 E CA 1.271 57.666 56.400 -0.009 0.000 0.799 9 E CB -0.143 29.409 29.700 -0.246 0.000 0.752 9 E HN 0.270 nan 8.360 nan 0.000 0.449 10 R N 0.438 120.966 120.500 0.048 0.000 2.148 10 R HA 0.046 4.382 4.340 -0.005 0.000 0.223 10 R C 2.122 178.450 176.300 0.046 0.000 1.088 10 R CA 1.317 57.440 56.100 0.038 0.000 0.985 10 R CB -0.169 30.140 30.300 0.015 0.000 0.880 10 R HN -0.097 nan 8.270 nan 0.000 0.451 11 S N 1.501 117.237 115.700 0.060 0.000 2.355 11 S HA -0.178 4.289 4.470 -0.005 0.000 0.222 11 S C 1.774 176.407 174.600 0.054 0.000 1.031 11 S CA 1.578 59.808 58.200 0.051 0.000 0.993 11 S CB -0.175 63.057 63.200 0.053 0.000 0.859 11 S HN 0.551 nan 8.310 nan 0.000 0.453 12 E N 0.780 121.040 120.200 0.100 0.000 2.204 12 E HA -0.087 4.260 4.350 -0.005 0.000 0.195 12 E C 1.337 177.943 176.600 0.011 0.000 0.990 12 E CA 0.870 57.310 56.400 0.067 0.000 0.821 12 E CB -0.116 29.669 29.700 0.141 0.000 0.750 12 E HN 0.217 nan 8.360 nan 0.000 0.477 13 L N 0.630 121.873 121.223 0.033 0.000 2.607 13 L HA 0.199 4.536 4.340 -0.005 0.000 0.228 13 L C 1.604 178.464 176.870 -0.017 0.000 1.123 13 L CA 0.742 55.553 54.840 -0.048 0.000 0.890 13 L CB -0.287 41.728 42.059 -0.073 0.000 1.103 13 L HN 0.067 nan 8.230 nan 0.000 0.468 14 K N 0.066 120.467 120.400 0.001 0.000 2.059 14 K HA -0.225 4.092 4.320 -0.005 0.000 0.212 14 K C 1.593 178.190 176.600 -0.004 0.000 1.050 14 K CA 1.709 57.996 56.287 0.001 0.000 0.927 14 K CB -0.001 32.498 32.500 -0.002 0.000 0.714 14 K HN 0.374 nan 8.250 nan 0.000 0.447 15 N N 0.306 119.000 118.700 -0.010 0.000 2.142 15 N HA -0.077 4.660 4.740 -0.005 0.000 0.186 15 N C 1.864 177.367 175.510 -0.012 0.000 1.023 15 N CA 1.032 54.067 53.050 -0.025 0.000 0.852 15 N CB -0.349 38.120 38.487 -0.029 0.000 0.998 15 N HN 0.045 nan 8.380 nan 0.000 0.424 16 S N 1.332 117.070 115.700 0.063 0.000 2.359 16 S HA -0.027 4.440 4.470 -0.005 0.000 0.224 16 S C 2.125 176.854 174.600 0.215 0.000 1.035 16 S CA 0.720 59.046 58.200 0.210 0.000 1.018 16 S CB -0.257 63.133 63.200 0.316 0.000 0.876 16 S HN 0.255 nan 8.310 nan 0.000 0.448 17 I N 1.684 122.354 120.570 0.168 0.000 2.208 17 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 17 I C 2.652 178.795 176.117 0.044 0.000 1.097 17 I CA 1.198 62.606 61.300 0.180 0.000 1.363 17 I CB -0.430 37.624 38.000 0.090 0.000 1.051 17 I HN 0.278 nan 8.210 nan 0.000 0.413 18 A N -0.156 122.647 122.820 -0.029 0.000 1.930 18 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 18 A C 2.318 179.781 177.584 -0.202 0.000 1.175 18 A CA 1.895 53.872 52.037 -0.100 0.000 0.627 18 A CB -0.527 18.420 19.000 -0.088 0.000 0.815 18 A HN 0.511 nan 8.150 nan 0.000 0.443 19 E N -1.926 118.104 120.200 -0.282 0.000 2.112 19 E HA -0.059 4.288 4.350 -0.005 0.000 0.190 19 E C 1.023 177.165 176.600 -0.762 0.000 0.979 19 E CA 0.989 57.043 56.400 -0.576 0.000 0.814 19 E CB -0.017 29.197 29.700 -0.809 0.000 0.762 19 E HN 0.603 nan 8.360 nan 0.000 0.460 20 F N -1.625 118.147 119.950 -0.296 0.000 2.752 20 F HA 0.212 4.736 4.527 -0.005 0.000 0.310 20 F C 1.240 176.622 175.800 -0.696 0.000 1.097 20 F CA 0.044 57.733 58.000 -0.517 0.000 1.238 20 F CB 0.696 39.305 39.000 -0.652 0.000 1.061 20 F HN 0.050 nan 8.300 nan 0.000 0.591 21 H N -1.044 117.990 119.070 -0.060 0.000 2.649 21 H HA 0.362 4.915 4.556 -0.005 0.000 0.258 21 H C -0.336 174.840 175.328 -0.253 0.000 1.165 21 H CA 0.140 56.126 56.048 -0.103 0.000 1.006 21 H CB 0.327 30.134 29.762 0.075 0.000 1.743 21 H HN -0.102 nan 8.280 nan 0.000 0.609 22 T N 1.432 115.749 114.554 -0.396 0.000 2.809 22 T HA 0.427 4.774 4.350 -0.005 0.000 0.284 22 T C -0.709 173.723 174.700 -0.446 0.000 0.992 22 T CA -0.432 61.506 62.100 -0.269 0.000 0.957 22 T CB 1.102 69.884 68.868 -0.145 0.000 0.942 22 T HN 0.067 nan 8.240 nan 0.000 0.439 23 Y N 2.322 122.609 120.300 -0.021 0.000 2.409 23 Y HA 0.416 4.963 4.550 -0.005 0.000 0.343 23 Y C 0.367 176.252 175.900 -0.025 0.000 0.973 23 Y CA -1.378 56.706 58.100 -0.026 0.000 1.064 23 Y CB 1.562 40.002 38.460 -0.033 0.000 1.207 23 Y HN 0.416 nan 8.280 nan 0.000 0.452 24 Q N 3.998 123.869 119.800 0.118 0.000 2.421 24 Q HA 0.258 4.595 4.340 -0.005 0.000 0.242 24 Q C -1.321 174.723 176.000 0.073 0.000 1.024 24 Q CA -0.462 55.382 55.803 0.069 0.000 0.891 24 Q CB 0.810 29.566 28.738 0.030 0.000 1.222 24 Q HN 0.546 nan 8.270 nan 0.000 0.483 25 L N 2.956 124.215 121.223 0.061 0.000 2.380 25 L HA 0.274 4.611 4.340 -0.005 0.000 0.273 25 L C 0.578 177.464 176.870 0.028 0.000 1.138 25 L CA 0.344 55.208 54.840 0.039 0.000 0.832 25 L CB 0.510 42.579 42.059 0.018 0.000 1.124 25 L HN 0.602 nan 8.230 nan 0.000 0.454 26 D N 3.839 124.253 120.400 0.025 0.000 2.344 26 D HA 0.270 4.907 4.640 -0.005 0.000 0.244 26 D C -1.985 174.325 176.300 0.017 0.000 1.134 26 D CA -1.062 52.951 54.000 0.021 0.000 0.930 26 D CB 0.680 41.493 40.800 0.022 0.000 1.175 26 D HN 0.279 nan 8.370 nan 0.000 0.437 27 P HA 0.154 nan 4.420 nan 0.000 0.267 27 P C 0.698 178.010 177.300 0.019 0.000 1.200 27 P CA 0.300 63.410 63.100 0.016 0.000 0.772 27 P CB 0.527 32.237 31.700 0.015 0.000 0.855 28 G N 0.720 109.532 108.800 0.020 0.000 2.159 28 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.256 28 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.256 28 G C 0.196 175.113 174.900 0.028 0.000 0.977 28 G CA 0.092 45.207 45.100 0.025 0.000 0.652 28 G HN 0.612 nan 8.290 nan 0.000 0.531 29 S N -0.677 115.035 115.700 0.021 0.000 2.542 29 S HA 0.762 5.229 4.470 -0.005 0.000 0.293 29 S C 0.155 174.755 174.600 0.000 0.000 1.089 29 S CA -0.076 58.132 58.200 0.014 0.000 0.961 29 S CB 2.394 65.595 63.200 0.001 0.000 1.062 29 S HN 1.406 nan 8.310 nan 0.000 0.483 30 C N 0.997 120.296 119.300 -0.002 0.000 2.802 30 C HA 1.001 5.458 4.460 -0.005 0.000 0.307 30 C C -0.150 174.764 174.990 -0.127 0.000 1.222 30 C CA -0.933 58.068 59.018 -0.028 0.000 1.580 30 C CB 0.727 28.488 27.740 0.035 0.000 2.119 30 C HN 0.882 nan 8.230 nan 0.000 0.479 31 S N 0.994 116.555 115.700 -0.232 0.000 2.627 31 S HA 0.966 5.432 4.470 -0.005 0.000 0.283 31 S C -0.696 173.613 174.600 -0.484 0.000 1.127 31 S CA 0.083 57.987 58.200 -0.494 0.000 0.863 31 S CB 1.604 64.450 63.200 -0.591 0.000 1.121 31 S HN 2.489 nan 8.310 nan 0.000 0.479 32 S N 1.065 116.316 115.700 -0.747 0.000 2.565 32 S HA 0.682 5.149 4.470 -0.005 0.000 0.269 32 S C -1.632 172.687 174.600 -0.468 0.000 1.153 32 S CA -0.932 56.958 58.200 -0.517 0.000 0.835 32 S CB 1.493 64.436 63.200 -0.427 0.000 1.122 32 S HN 1.123 nan 8.310 nan 0.000 0.462 33 L N 2.382 123.370 121.223 -0.392 0.000 2.365 33 L HA 0.650 4.986 4.340 -0.005 0.000 0.273 33 L C -1.385 175.195 176.870 -0.483 0.000 1.000 33 L CA -0.394 54.279 54.840 -0.278 0.000 0.819 33 L CB 1.656 43.635 42.059 -0.134 0.000 1.284 33 L HN 0.960 nan 8.230 nan 0.000 0.418 34 H N 3.081 122.147 119.070 -0.005 0.000 2.637 34 H HA 0.665 5.219 4.556 -0.005 0.000 0.363 34 H C -0.758 174.574 175.328 0.007 0.000 1.131 34 H CA -0.604 55.459 56.048 0.024 0.000 1.183 34 H CB 2.262 32.072 29.762 0.079 0.000 1.637 34 H HN 0.745 nan 8.280 nan 0.000 0.531 35 A N 1.870 124.767 122.820 0.127 0.000 2.356 35 A HA 0.528 4.845 4.320 -0.005 0.000 0.323 35 A C -0.759 176.885 177.584 0.100 0.000 1.119 35 A CA -0.641 51.448 52.037 0.086 0.000 0.790 35 A CB 2.032 21.057 19.000 0.040 0.000 1.273 35 A HN 0.565 nan 8.150 nan 0.000 0.452 36 Q N 0.704 120.560 119.800 0.093 0.000 2.334 36 Q HA 0.373 4.710 4.340 -0.005 0.000 0.249 36 Q C -0.917 175.123 176.000 0.067 0.000 0.909 36 Q CA -0.206 55.644 55.803 0.078 0.000 0.823 36 Q CB 1.172 29.963 28.738 0.088 0.000 1.353 36 Q HN 0.789 nan 8.270 nan 0.000 0.433 37 R N 4.018 124.536 120.500 0.029 0.000 2.438 37 R HA 0.567 4.904 4.340 -0.005 0.000 0.287 37 R C -0.717 175.536 176.300 -0.077 0.000 1.077 37 R CA -0.007 56.090 56.100 -0.006 0.000 1.034 37 R CB 0.558 30.808 30.300 -0.084 0.000 0.993 37 R HN 0.735 nan 8.270 nan 0.000 0.459 38 I N 4.227 124.757 120.570 -0.067 0.000 2.499 38 I HA 0.183 4.350 4.170 -0.005 0.000 0.288 38 I C -0.431 175.630 176.117 -0.092 0.000 1.048 38 I CA -0.894 60.368 61.300 -0.065 0.000 1.062 38 I CB 1.983 40.009 38.000 0.043 0.000 1.238 38 I HN 0.608 nan 8.210 nan 0.000 0.426 39 H N 5.870 125.023 119.070 0.138 0.000 2.855 39 H HA 0.626 5.179 4.556 -0.006 0.000 0.238 39 H C -0.179 175.225 175.328 0.127 0.000 1.847 39 H CA -0.079 56.054 56.048 0.141 0.000 1.368 39 H CB 0.221 30.020 29.762 0.062 0.000 1.758 39 H HN 0.703 nan 8.280 nan 0.000 0.546 40 A N 2.756 125.701 122.820 0.208 0.000 2.608 40 A HA 0.510 4.827 4.320 -0.005 0.000 0.292 40 A C -2.957 174.711 177.584 0.140 0.000 1.066 40 A CA -1.671 50.456 52.037 0.150 0.000 0.676 40 A CB 1.390 20.453 19.000 0.105 0.000 1.277 40 A HN 0.085 nan 8.150 nan 0.000 0.413 41 P HA 0.208 nan 4.420 nan 0.000 0.271 41 P C -1.866 175.480 177.300 0.076 0.000 1.216 41 P CA -1.016 62.136 63.100 0.088 0.000 0.771 41 P CB 0.492 32.234 31.700 0.070 0.000 0.864 42 P HA -0.220 nan 4.420 nan 0.000 0.216 42 P C 1.248 178.600 177.300 0.087 0.000 1.150 42 P CA 1.583 64.713 63.100 0.051 0.000 0.837 42 P CB -0.068 31.624 31.700 -0.013 0.000 0.786 43 E N 0.365 120.609 120.200 0.074 0.000 2.153 43 E HA -0.172 4.175 4.350 -0.005 0.000 0.194 43 E C 2.043 178.718 176.600 0.126 0.000 0.988 43 E CA 0.919 57.389 56.400 0.116 0.000 0.811 43 E CB -1.294 28.451 29.700 0.075 0.000 0.746 43 E HN 0.186 nan 8.360 nan 0.000 0.466 44 L N 1.261 122.535 121.223 0.084 0.000 2.044 44 L HA -0.077 4.260 4.340 -0.005 0.000 0.205 44 L C 2.483 179.379 176.870 0.042 0.000 1.075 44 L CA 1.163 56.036 54.840 0.056 0.000 0.747 44 L CB -0.526 41.562 42.059 0.048 0.000 0.903 44 L HN -0.039 nan 8.230 nan 0.000 0.435 45 V N -0.669 119.284 119.914 0.064 0.000 2.287 45 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 45 V C 2.239 178.361 176.094 0.047 0.000 1.053 45 V CA 2.297 64.622 62.300 0.042 0.000 1.027 45 V CB -1.032 30.832 31.823 0.068 0.000 0.646 45 V HN 0.745 nan 8.190 nan 0.000 0.447 46 W N 1.419 122.674 121.300 -0.074 0.000 2.363 46 W HA -0.250 4.407 4.660 -0.005 0.000 0.296 46 W C 2.733 179.210 176.519 -0.070 0.000 1.212 46 W CA 1.970 59.265 57.345 -0.082 0.000 1.260 46 W CB -0.221 29.195 29.460 -0.073 0.000 1.131 46 W HN 0.508 nan 8.180 nan 0.000 0.530 47 S N 0.534 116.149 115.700 -0.142 0.000 2.419 47 S HA -0.242 4.225 4.470 -0.005 0.000 0.235 47 S C 1.661 176.106 174.600 -0.258 0.000 1.019 47 S CA 1.600 59.666 58.200 -0.224 0.000 0.982 47 S CB -0.869 62.292 63.200 -0.065 0.000 0.789 47 S HN 0.376 nan 8.310 nan 0.000 0.490 48 I N 0.669 121.097 120.570 -0.237 0.000 2.296 48 I HA -0.013 4.153 4.170 -0.005 0.000 0.242 48 I C 2.464 178.330 176.117 -0.419 0.000 1.087 48 I CA 0.575 61.728 61.300 -0.245 0.000 1.393 48 I CB -0.386 37.494 38.000 -0.200 0.000 1.093 48 I HN 0.165 nan 8.210 nan 0.000 0.421 49 V N 2.143 121.729 119.914 -0.547 0.000 2.469 49 V HA -0.256 3.861 4.120 -0.005 0.000 0.251 49 V C 2.567 178.348 176.094 -0.522 0.000 1.064 49 V CA 2.204 64.124 62.300 -0.632 0.000 1.066 49 V CB -0.901 30.721 31.823 -0.335 0.000 0.667 49 V HN 0.526 nan 8.190 nan 0.000 0.461 50 R N 0.531 120.549 120.500 -0.803 0.000 2.275 50 R HA 0.008 4.345 4.340 -0.005 0.000 0.199 50 R C 1.178 177.316 176.300 -0.270 0.000 0.989 50 R CA 0.258 55.880 56.100 -0.797 0.000 1.016 50 R CB -0.254 29.234 30.300 -1.354 0.000 0.918 50 R HN 0.318 nan 8.270 nan 0.000 0.473 51 R N 1.565 121.956 120.500 -0.183 0.000 2.853 51 R HA 0.004 4.341 4.340 -0.005 0.000 0.238 51 R C 0.043 176.393 176.300 0.083 0.000 1.538 51 R CA -0.269 55.821 56.100 -0.018 0.000 1.166 51 R CB -0.086 30.195 30.300 -0.032 0.000 1.201 51 R HN 0.208 nan 8.270 nan 0.000 0.606 52 F N 2.763 122.723 119.950 0.017 0.000 2.269 52 F HA -0.208 4.317 4.527 -0.004 0.000 0.301 52 F C 1.799 177.564 175.800 -0.058 0.000 1.082 52 F CA 1.807 59.826 58.000 0.032 0.000 1.360 52 F CB 0.233 39.308 39.000 0.126 0.000 1.041 52 F HN 0.447 nan 8.300 nan 0.000 0.512 53 D N -0.439 119.899 120.400 -0.103 0.000 2.355 53 D HA -0.094 4.543 4.640 -0.005 0.000 0.218 53 D C 0.141 176.262 176.300 -0.297 0.000 1.004 53 D CA 0.510 54.278 54.000 -0.387 0.000 0.880 53 D CB -0.455 40.017 40.800 -0.548 0.000 0.911 53 D HN 0.314 nan 8.370 nan 0.000 0.528 54 K N 1.190 121.477 120.400 -0.189 0.000 3.022 54 K HA 0.211 4.528 4.320 -0.005 0.000 0.178 54 K C -2.151 174.366 176.600 -0.138 0.000 1.089 54 K CA -1.282 54.915 56.287 -0.150 0.000 0.916 54 K CB 1.992 34.445 32.500 -0.078 0.000 1.159 54 K HN -0.004 nan 8.250 nan 0.000 0.592 55 P HA -0.157 nan 4.420 nan 0.000 0.223 55 P C 0.649 177.636 177.300 -0.522 0.000 1.151 55 P CA 1.100 63.924 63.100 -0.459 0.000 0.787 55 P CB 0.415 31.805 31.700 -0.517 0.000 0.788 56 Q N 0.185 119.793 119.800 -0.319 0.000 2.291 56 Q HA -0.100 4.237 4.340 -0.005 0.000 0.206 56 Q C 2.051 177.921 176.000 -0.216 0.000 0.976 56 Q CA 2.045 57.692 55.803 -0.259 0.000 0.875 56 Q CB -1.888 26.743 28.738 -0.178 0.000 0.927 56 Q HN 0.399 nan 8.270 nan 0.000 0.450 57 T N -2.142 112.328 114.554 -0.140 0.000 2.915 57 T HA -0.168 4.179 4.350 -0.005 0.000 0.269 57 T C 1.324 176.031 174.700 0.013 0.000 1.071 57 T CA 1.316 63.395 62.100 -0.036 0.000 1.132 57 T CB -0.359 68.529 68.868 0.033 0.000 0.878 57 T HN 0.659 nan 8.240 nan 0.000 0.479 58 Y N -0.675 119.533 120.300 -0.154 0.000 2.563 58 Y HA 0.597 5.145 4.550 -0.004 0.000 0.250 58 Y C 0.167 175.932 175.900 -0.224 0.000 1.126 58 Y CA -1.436 56.564 58.100 -0.166 0.000 1.231 58 Y CB 0.480 38.878 38.460 -0.104 0.000 1.288 58 Y HN -0.081 nan 8.280 nan 0.000 0.537 59 K N 1.783 121.827 120.400 -0.594 0.000 2.221 59 K HA 0.293 4.610 4.320 -0.005 0.000 0.258 59 K C -0.648 175.673 176.600 -0.466 0.000 0.944 59 K CA -0.867 55.115 56.287 -0.509 0.000 0.823 59 K CB 1.274 33.469 32.500 -0.508 0.000 1.113 59 K HN 0.180 nan 8.250 nan 0.000 0.431 60 H N 1.554 120.376 119.070 -0.412 0.000 2.597 60 H HA 0.091 4.645 4.556 -0.005 0.000 0.370 60 H C 0.631 175.647 175.328 -0.520 0.000 1.281 60 H CA 0.530 56.164 56.048 -0.690 0.000 1.422 60 H CB 0.347 29.282 29.762 -1.378 0.000 1.524 60 H HN 0.724 nan 8.280 nan 0.000 0.607 61 F N -2.594 117.390 119.950 0.057 0.000 2.748 61 F HA -0.253 4.270 4.527 -0.007 0.000 0.370 61 F C 0.414 176.187 175.800 -0.045 0.000 0.620 61 F CA 0.044 58.043 58.000 -0.001 0.000 1.233 61 F CB -1.509 37.489 39.000 -0.005 0.000 1.708 61 F HN 0.286 nan 8.300 nan 0.000 0.298 62 I N 1.988 122.576 120.570 0.030 0.000 2.312 62 I HA 0.083 4.250 4.170 -0.005 0.000 0.291 62 I C 1.402 177.494 176.117 -0.042 0.000 1.031 62 I CA -0.065 61.214 61.300 -0.035 0.000 1.293 62 I CB 1.426 39.351 38.000 -0.126 0.000 1.403 62 I HN 0.103 nan 8.210 nan 0.000 0.484 63 K N 4.608 124.992 120.400 -0.026 0.000 2.031 63 K HA -0.052 4.265 4.320 -0.005 0.000 0.205 63 K C 0.475 177.042 176.600 -0.054 0.000 1.049 63 K CA 1.173 57.442 56.287 -0.030 0.000 0.939 63 K CB 0.320 32.809 32.500 -0.018 0.000 0.717 63 K HN 0.787 nan 8.250 nan 0.000 0.438 64 S N -1.932 113.725 115.700 -0.071 0.000 2.611 64 S HA 0.379 4.846 4.470 -0.005 0.000 0.268 64 S C -1.494 173.036 174.600 -0.118 0.000 1.156 64 S CA -1.188 56.959 58.200 -0.090 0.000 0.817 64 S CB 1.672 64.829 63.200 -0.072 0.000 1.122 64 S HN 0.205 nan 8.310 nan 0.000 0.466 65 C N 2.251 121.466 119.300 -0.141 0.000 2.608 65 C HA 0.908 5.365 4.460 -0.005 0.000 0.325 65 C C -0.469 174.415 174.990 -0.176 0.000 1.147 65 C CA 0.410 59.320 59.018 -0.181 0.000 1.359 65 C CB 0.839 28.429 27.740 -0.249 0.000 1.912 65 C HN 1.378 nan 8.230 nan 0.000 0.466 66 S N 4.500 120.101 115.700 -0.166 0.000 2.542 66 S HA 0.908 5.375 4.470 -0.005 0.000 0.293 66 S C -0.532 173.961 174.600 -0.178 0.000 1.089 66 S CA -0.386 57.722 58.200 -0.153 0.000 0.961 66 S CB 1.396 64.540 63.200 -0.093 0.000 1.062 66 S HN 1.729 nan 8.310 nan 0.000 0.483 67 V N -1.041 118.749 119.914 -0.206 0.000 3.164 67 V HA 0.655 4.772 4.120 -0.005 0.000 0.313 67 V C -0.074 176.002 176.094 -0.030 0.000 1.188 67 V CA -1.310 60.871 62.300 -0.198 0.000 1.058 67 V CB 0.811 32.223 31.823 -0.685 0.000 1.110 67 V HN 0.980 nan 8.190 nan 0.000 0.453 68 E N 0.618 120.893 120.200 0.125 0.000 2.436 68 E HA 0.285 4.631 4.350 -0.005 0.000 0.262 68 E C 0.528 177.216 176.600 0.147 0.000 1.063 68 E CA 0.695 57.186 56.400 0.151 0.000 0.944 68 E CB 0.432 30.256 29.700 0.206 0.000 0.950 68 E HN 0.971 nan 8.360 nan 0.000 0.444 69 Q N 0.397 120.255 119.800 0.096 0.000 2.432 69 Q HA 0.229 4.566 4.340 -0.005 0.000 0.264 69 Q C 0.744 176.810 176.000 0.111 0.000 1.035 69 Q CA 0.507 56.362 55.803 0.086 0.000 0.908 69 Q CB -0.745 28.024 28.738 0.052 0.000 1.280 69 Q HN 0.860 nan 8.270 nan 0.000 0.455 70 N N -0.413 118.348 118.700 0.101 0.000 2.688 70 N HA -0.080 4.657 4.740 -0.005 0.000 0.258 70 N C -0.221 175.362 175.510 0.122 0.000 1.016 70 N CA 0.808 53.913 53.050 0.090 0.000 0.747 70 N CB -2.235 36.281 38.487 0.049 0.000 0.895 70 N HN 1.575 nan 8.380 nan 0.000 0.543 71 F N 0.697 120.659 119.950 0.020 0.000 2.541 71 F HA 0.410 4.935 4.527 -0.004 0.000 0.378 71 F C 0.641 176.457 175.800 0.028 0.000 1.068 71 F CA -0.016 58.002 58.000 0.030 0.000 1.199 71 F CB 0.659 39.681 39.000 0.037 0.000 1.091 71 F HN 0.485 nan 8.300 nan 0.000 0.555 72 E N 6.941 126.782 120.200 -0.598 0.000 2.165 72 E HA 0.189 4.536 4.350 -0.005 0.000 0.266 72 E C -0.614 175.416 176.600 -0.949 0.000 0.889 72 E CA -0.825 55.227 56.400 -0.580 0.000 0.756 72 E CB 1.737 31.274 29.700 -0.271 0.000 1.131 72 E HN 0.653 nan 8.360 nan 0.000 0.411 73 M N 4.747 123.880 119.600 -0.779 0.000 2.341 73 M HA 0.186 4.663 4.480 -0.005 0.000 0.336 73 M C -0.808 175.334 176.300 -0.263 0.000 1.489 73 M CA 0.533 55.516 55.300 -0.527 0.000 1.278 73 M CB -0.125 32.420 32.600 -0.093 0.000 1.657 73 M HN 0.348 nan 8.290 nan 0.000 0.455 74 R N 2.769 123.122 120.500 -0.245 0.000 2.698 74 R HA 0.448 4.785 4.340 -0.005 0.000 0.275 74 R C -0.948 175.269 176.300 -0.138 0.000 1.001 74 R CA -0.940 55.071 56.100 -0.148 0.000 0.896 74 R CB 2.221 32.444 30.300 -0.128 0.000 1.218 74 R HN 0.620 nan 8.270 nan 0.000 0.462 75 V N 0.839 120.693 119.914 -0.100 0.000 2.788 75 V HA 0.356 4.473 4.120 -0.005 0.000 0.307 75 V C 0.974 177.022 176.094 -0.075 0.000 1.069 75 V CA 1.715 63.955 62.300 -0.099 0.000 1.173 75 V CB 0.540 32.334 31.823 -0.048 0.000 0.925 75 V HN 1.058 nan 8.190 nan 0.000 0.492 76 G N 2.790 111.546 108.800 -0.074 0.000 2.232 76 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.226 76 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.226 76 G C 0.718 175.616 174.900 -0.003 0.000 0.996 76 G CA 0.356 45.443 45.100 -0.022 0.000 0.626 76 G HN 2.215 nan 8.290 nan 0.000 0.509 77 C N 1.964 121.240 119.300 -0.039 0.000 2.657 77 C HA 0.807 5.263 4.460 -0.005 0.000 0.404 77 C C 1.041 176.143 174.990 0.187 0.000 1.291 77 C CA 0.391 59.461 59.018 0.086 0.000 2.218 77 C CB 0.392 28.211 27.740 0.132 0.000 2.687 77 C HN 1.287 nan 8.230 nan 0.000 0.634 78 T N 0.281 115.032 114.554 0.329 0.000 2.932 78 T HA 0.823 5.170 4.350 -0.005 0.000 0.289 78 T C -0.635 174.300 174.700 0.391 0.000 1.039 78 T CA -0.846 61.479 62.100 0.376 0.000 1.024 78 T CB 1.335 70.332 68.868 0.216 0.000 1.090 78 T HN 1.132 nan 8.240 nan 0.000 0.496 79 R N 0.203 120.842 120.500 0.232 0.000 2.795 79 R HA 0.670 5.006 4.340 -0.005 0.000 0.275 79 R C -1.854 174.408 176.300 -0.062 0.000 0.981 79 R CA -0.922 55.145 56.100 -0.055 0.000 0.917 79 R CB 1.435 31.484 30.300 -0.419 0.000 1.202 79 R HN 0.430 nan 8.270 nan 0.000 0.469 80 D N 2.233 122.580 120.400 -0.089 0.000 2.427 80 D HA 0.241 4.878 4.640 -0.005 0.000 0.226 80 D C -0.542 175.696 176.300 -0.103 0.000 1.076 80 D CA -0.394 53.568 54.000 -0.064 0.000 0.849 80 D CB 2.092 42.870 40.800 -0.037 0.000 1.052 80 D HN 0.222 nan 8.370 nan 0.000 0.515 81 V N 3.851 123.704 119.914 -0.102 0.000 2.465 81 V HA 0.262 4.379 4.120 -0.005 0.000 0.279 81 V C 0.286 176.339 176.094 -0.069 0.000 1.045 81 V CA -0.592 61.635 62.300 -0.123 0.000 0.938 81 V CB 1.398 33.124 31.823 -0.161 0.000 0.986 81 V HN 0.336 nan 8.190 nan 0.000 0.467 82 I N 5.966 126.494 120.570 -0.071 0.000 2.339 82 I HA 0.429 4.596 4.170 -0.005 0.000 0.290 82 I C 0.166 176.265 176.117 -0.029 0.000 0.994 82 I CA -0.416 60.859 61.300 -0.041 0.000 1.191 82 I CB 1.286 39.261 38.000 -0.041 0.000 1.343 82 I HN 0.238 nan 8.210 nan 0.000 0.458 83 V N 6.389 126.298 119.914 -0.007 0.000 2.973 83 V HA 0.477 4.594 4.120 -0.005 0.000 0.314 83 V C 0.497 176.604 176.094 0.023 0.000 1.066 83 V CA -0.841 61.469 62.300 0.017 0.000 1.021 83 V CB 2.408 34.244 31.823 0.022 0.000 1.076 83 V HN 0.644 nan 8.190 nan 0.000 0.462 84 I N -0.433 120.167 120.570 0.050 0.000 2.713 84 I HA 0.486 4.653 4.170 -0.005 0.000 0.300 84 I C 0.503 176.632 176.117 0.021 0.000 1.009 84 I CA 0.073 61.398 61.300 0.042 0.000 1.305 84 I CB 1.058 39.106 38.000 0.081 0.000 1.430 84 I HN 0.432 nan 8.210 nan 0.000 0.546 85 S N 2.449 118.154 115.700 0.009 0.000 2.579 85 S HA 0.449 4.916 4.470 -0.005 0.000 0.275 85 S C 0.963 175.555 174.600 -0.014 0.000 1.345 85 S CA 0.677 58.873 58.200 -0.007 0.000 1.031 85 S CB 0.841 64.037 63.200 -0.008 0.000 0.892 85 S HN 1.265 nan 8.310 nan 0.000 0.529 86 G N 0.879 109.660 108.800 -0.032 0.000 2.184 86 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.206 86 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.206 86 G C -0.199 174.655 174.900 -0.077 0.000 0.995 86 G CA -0.245 44.829 45.100 -0.044 0.000 0.651 86 G HN 0.523 nan 8.290 nan 0.000 0.511 87 L N -0.127 121.043 121.223 -0.088 0.000 2.304 87 L HA 0.542 4.879 4.340 -0.005 0.000 0.268 87 L C -1.091 175.688 176.870 -0.153 0.000 1.010 87 L CA -2.178 52.584 54.840 -0.130 0.000 0.813 87 L CB 1.377 43.363 42.059 -0.122 0.000 1.315 87 L HN -0.162 nan 8.230 nan 0.000 0.445 88 P HA 0.000 nan 4.420 nan 0.000 0.228 88 P C -0.631 176.599 177.300 -0.115 0.000 1.151 88 P CA 0.589 63.537 63.100 -0.253 0.000 0.770 88 P CB 0.282 31.695 31.700 -0.478 0.000 0.786 89 A N 0.103 122.884 122.820 -0.065 0.000 2.549 89 A HA 0.488 4.805 4.320 -0.005 0.000 0.297 89 A C 0.137 177.730 177.584 0.014 0.000 1.061 89 A CA -0.605 51.449 52.037 0.028 0.000 0.690 89 A CB 0.924 20.018 19.000 0.156 0.000 1.287 89 A HN 0.010 nan 8.150 nan 0.000 0.402 90 N N -0.094 118.618 118.700 0.019 0.000 2.250 90 N HA 0.129 4.866 4.740 -0.005 0.000 0.190 90 N C 0.201 175.723 175.510 0.020 0.000 1.116 90 N CA 0.932 53.988 53.050 0.010 0.000 0.881 90 N CB 0.542 39.026 38.487 -0.005 0.000 1.006 90 N HN 0.795 nan 8.380 nan 0.000 0.491 91 T N -3.708 110.873 114.554 0.046 0.000 2.896 91 T HA 0.683 5.030 4.350 -0.005 0.000 0.297 91 T C -1.168 173.609 174.700 0.129 0.000 1.108 91 T CA -0.792 61.336 62.100 0.046 0.000 1.004 91 T CB 2.011 70.884 68.868 0.009 0.000 1.159 91 T HN -0.037 nan 8.240 nan 0.000 0.499 92 S N 0.378 116.136 115.700 0.097 0.000 2.572 92 S HA 0.617 5.084 4.470 -0.005 0.000 0.274 92 S C -1.055 173.596 174.600 0.085 0.000 1.150 92 S CA -0.553 57.751 58.200 0.174 0.000 0.944 92 S CB 1.554 64.841 63.200 0.144 0.000 1.071 92 S HN 0.915 nan 8.310 nan 0.000 0.479 93 T N 4.386 119.008 114.554 0.114 0.000 2.749 93 T HA 0.496 4.843 4.350 -0.005 0.000 0.287 93 T C -0.711 174.085 174.700 0.161 0.000 0.970 93 T CA -0.493 61.664 62.100 0.096 0.000 0.980 93 T CB 0.989 69.906 68.868 0.081 0.000 0.924 93 T HN 0.628 nan 8.240 nan 0.000 0.456 94 E N 1.741 122.041 120.200 0.166 0.000 2.288 94 E HA 0.484 4.831 4.350 -0.005 0.000 0.268 94 E C -0.482 176.374 176.600 0.427 0.000 0.885 94 E CA -0.964 55.611 56.400 0.292 0.000 0.767 94 E CB 2.290 32.075 29.700 0.142 0.000 1.220 94 E HN 0.271 nan 8.360 nan 0.000 0.427 95 R N 2.785 123.552 120.500 0.445 0.000 2.387 95 R HA 0.285 4.622 4.340 -0.005 0.000 0.314 95 R C -1.081 175.361 176.300 0.235 0.000 0.958 95 R CA -0.952 55.340 56.100 0.319 0.000 0.846 95 R CB 0.917 31.339 30.300 0.203 0.000 1.147 95 R HN 0.413 nan 8.270 nan 0.000 0.447 96 L N 5.062 126.153 121.223 -0.220 0.000 2.500 96 L HA 0.074 4.411 4.340 -0.005 0.000 0.272 96 L C 0.355 177.166 176.870 -0.099 0.000 1.149 96 L CA 0.835 55.410 54.840 -0.441 0.000 0.897 96 L CB 0.628 42.060 42.059 -1.044 0.000 1.178 96 L HN 0.690 nan 8.230 nan 0.000 0.473 97 D N 4.880 125.305 120.400 0.041 0.000 2.262 97 D HA 0.209 4.846 4.640 -0.005 0.000 0.212 97 D C 0.125 176.450 176.300 0.042 0.000 0.964 97 D CA 1.195 55.230 54.000 0.058 0.000 0.875 97 D CB 0.509 41.368 40.800 0.098 0.000 0.996 97 D HN 0.435 nan 8.370 nan 0.000 0.497 98 I N 0.672 121.274 120.570 0.054 0.000 2.656 98 I HA 0.275 4.442 4.170 -0.005 0.000 0.292 98 I C -1.447 174.714 176.117 0.073 0.000 1.144 98 I CA -0.836 60.497 61.300 0.056 0.000 1.038 98 I CB 3.146 41.181 38.000 0.059 0.000 1.244 98 I HN -0.273 nan 8.210 nan 0.000 0.420 99 L N 5.815 127.081 121.223 0.072 0.000 2.529 99 L HA 0.506 4.843 4.340 -0.005 0.000 0.260 99 L C -1.507 175.449 176.870 0.143 0.000 0.997 99 L CA 0.035 54.959 54.840 0.139 0.000 0.885 99 L CB 1.150 43.260 42.059 0.085 0.000 1.185 99 L HN 0.462 nan 8.230 nan 0.000 0.442 100 D N 2.553 123.046 120.400 0.154 0.000 2.464 100 D HA 0.232 4.869 4.640 -0.005 0.000 0.243 100 D C 0.249 176.539 176.300 -0.018 0.000 1.104 100 D CA -0.137 53.883 54.000 0.034 0.000 0.883 100 D CB 1.183 41.947 40.800 -0.060 0.000 1.050 100 D HN 0.495 nan 8.370 nan 0.000 0.524 101 D N 2.086 122.553 120.400 0.112 0.000 2.219 101 D HA -0.120 4.517 4.640 -0.005 0.000 0.205 101 D C 1.413 177.612 176.300 -0.168 0.000 0.970 101 D CA 0.775 54.857 54.000 0.137 0.000 0.851 101 D CB 0.625 41.584 40.800 0.265 0.000 0.943 101 D HN 0.562 nan 8.370 nan 0.000 0.488 102 E N 0.648 120.762 120.200 -0.143 0.000 2.072 102 E HA -0.048 4.299 4.350 -0.005 0.000 0.190 102 E C 1.839 178.284 176.600 -0.258 0.000 0.982 102 E CA 0.572 56.875 56.400 -0.161 0.000 0.803 102 E CB -0.177 29.469 29.700 -0.091 0.000 0.755 102 E HN 0.293 nan 8.360 nan 0.000 0.453 103 R N 0.350 120.673 120.500 -0.295 0.000 2.334 103 R HA 0.211 4.548 4.340 -0.005 0.000 0.216 103 R C -0.066 175.898 176.300 -0.560 0.000 0.905 103 R CA -0.183 55.724 56.100 -0.321 0.000 1.064 103 R CB 0.394 30.591 30.300 -0.171 0.000 1.046 103 R HN 0.081 nan 8.270 nan 0.000 0.508 104 R N 0.492 120.438 120.500 -0.923 0.000 3.152 104 R HA -0.110 4.227 4.340 -0.005 0.000 0.252 104 R C -1.171 174.500 176.300 -1.049 0.000 0.930 104 R CA 0.323 55.407 56.100 -1.693 0.000 0.642 104 R CB -2.022 27.474 30.300 -1.340 0.000 1.205 104 R HN -0.051 nan 8.270 nan 0.000 0.452 105 V N 0.226 119.739 119.914 -0.669 0.000 2.531 105 V HA 0.539 4.656 4.120 -0.005 0.000 0.301 105 V C 0.607 176.769 176.094 0.112 0.000 1.034 105 V CA -0.508 61.600 62.300 -0.320 0.000 0.865 105 V CB 2.257 33.711 31.823 -0.615 0.000 0.995 105 V HN 0.463 nan 8.190 nan 0.000 0.424 106 T N 0.880 115.583 114.554 0.249 0.000 2.910 106 T HA 0.986 5.333 4.350 -0.005 0.000 0.287 106 T C -0.018 174.800 174.700 0.198 0.000 1.050 106 T CA -0.650 61.600 62.100 0.250 0.000 1.011 106 T CB 2.312 71.359 68.868 0.300 0.000 1.195 106 T HN 1.257 nan 8.240 nan 0.000 0.540 107 G N 0.095 109.042 108.800 0.245 0.000 2.616 107 G HA2 0.577 4.534 3.960 -0.005 0.000 0.294 107 G HA3 0.577 4.534 3.960 -0.005 0.000 0.294 107 G C -1.714 173.397 174.900 0.353 0.000 1.489 107 G CA -1.016 44.232 45.100 0.247 0.000 0.836 107 G HN 1.005 nan 8.290 nan 0.000 0.527 108 F N -0.738 119.357 119.950 0.241 0.000 2.643 108 F HA 0.906 5.429 4.527 -0.006 0.000 0.314 108 F C -0.449 175.504 175.800 0.255 0.000 1.096 108 F CA -1.339 56.823 58.000 0.269 0.000 0.953 108 F CB 1.804 41.060 39.000 0.427 0.000 1.345 108 F HN 0.469 nan 8.300 nan 0.000 0.468 109 S N 1.520 117.464 115.700 0.406 0.000 2.521 109 S HA 0.603 5.069 4.470 -0.005 0.000 0.295 109 S C -0.689 174.181 174.600 0.451 0.000 1.098 109 S CA -0.683 57.689 58.200 0.288 0.000 0.999 109 S CB 1.528 64.844 63.200 0.193 0.000 1.034 109 S HN 0.587 nan 8.310 nan 0.000 0.483 110 I N 3.488 124.315 120.570 0.429 0.000 2.436 110 I HA 0.186 4.353 4.170 -0.005 0.000 0.289 110 I C 0.804 177.093 176.117 0.286 0.000 1.083 110 I CA 0.096 61.633 61.300 0.394 0.000 1.372 110 I CB 0.424 38.652 38.000 0.380 0.000 1.408 110 I HN 0.711 nan 8.210 nan 0.000 0.516 111 I N 4.658 125.372 120.570 0.240 0.000 2.731 111 I HA 0.185 4.351 4.170 -0.005 0.000 0.260 111 I C 1.201 177.387 176.117 0.115 0.000 1.138 111 I CA 0.418 61.816 61.300 0.164 0.000 1.461 111 I CB 0.273 38.360 38.000 0.146 0.000 1.128 111 I HN 0.741 nan 8.210 nan 0.000 0.438 112 G N -0.689 108.173 108.800 0.104 0.000 2.561 112 G HA2 0.525 4.482 3.960 -0.005 0.000 0.310 112 G HA3 0.525 4.482 3.960 -0.005 0.000 0.310 112 G C -0.849 174.015 174.900 -0.061 0.000 1.292 112 G CA -0.058 45.044 45.100 0.004 0.000 0.811 112 G HN 0.385 nan 8.290 nan 0.000 0.482 113 G N -1.097 107.623 108.800 -0.132 0.000 2.650 113 G HA2 0.414 4.371 3.960 -0.005 0.000 0.686 113 G HA3 0.414 4.371 3.960 -0.005 0.000 0.686 113 G C -0.740 173.935 174.900 -0.376 0.000 1.205 113 G CA 0.173 45.168 45.100 -0.175 0.000 0.781 113 G HN 1.064 nan 8.290 nan 0.000 0.648 114 E N 1.643 121.714 120.200 -0.215 0.000 2.105 114 E HA 0.570 4.917 4.350 -0.005 0.000 0.285 114 E C 0.804 177.305 176.600 -0.163 0.000 1.055 114 E CA 0.113 56.393 56.400 -0.200 0.000 0.843 114 E CB -0.074 29.571 29.700 -0.092 0.000 1.067 114 E HN 0.818 nan 8.360 nan 0.000 0.398 115 H N 0.238 119.291 119.070 -0.029 0.000 2.883 115 H HA 0.517 5.069 4.556 -0.007 0.000 0.277 115 H C 0.159 175.459 175.328 -0.047 0.000 1.451 115 H CA -0.580 55.438 56.048 -0.051 0.000 1.157 115 H CB 0.373 30.104 29.762 -0.052 0.000 1.851 115 H HN 0.257 nan 8.280 nan 0.000 0.566 116 R N 0.530 121.129 120.500 0.166 0.000 2.300 116 R HA 0.325 4.662 4.340 -0.005 0.000 0.199 116 R C 0.807 177.183 176.300 0.126 0.000 0.920 116 R CA 0.324 56.467 56.100 0.071 0.000 1.046 116 R CB -0.583 29.690 30.300 -0.045 0.000 0.984 116 R HN 0.432 nan 8.270 nan 0.000 0.493 117 L N 1.957 123.321 121.223 0.234 0.000 2.278 117 L HA 0.325 4.662 4.340 -0.005 0.000 0.287 117 L C -0.469 176.562 176.870 0.269 0.000 1.072 117 L CA -0.305 54.635 54.840 0.167 0.000 0.819 117 L CB 1.856 43.867 42.059 -0.080 0.000 1.176 117 L HN 0.067 nan 8.230 nan 0.000 0.435 118 T N 3.023 117.692 114.554 0.191 0.000 2.792 118 T HA 0.243 4.590 4.350 -0.005 0.000 0.280 118 T C 0.327 175.124 174.700 0.161 0.000 0.990 118 T CA -0.395 61.804 62.100 0.164 0.000 0.960 118 T CB 0.784 69.716 68.868 0.107 0.000 0.939 118 T HN 0.642 nan 8.240 nan 0.000 0.439 119 N N 1.289 120.087 118.700 0.165 0.000 2.741 119 N HA -0.190 4.547 4.740 -0.005 0.000 0.250 119 N C -0.529 175.068 175.510 0.145 0.000 1.115 119 N CA 0.479 53.611 53.050 0.136 0.000 0.724 119 N CB -1.599 36.941 38.487 0.089 0.000 1.090 119 N HN 0.763 nan 8.380 nan 0.000 0.558 120 Y N 1.614 121.955 120.300 0.068 0.000 2.620 120 Y HA 0.168 4.716 4.550 -0.003 0.000 0.330 120 Y C 0.697 176.592 175.900 -0.008 0.000 1.186 120 Y CA 0.629 58.744 58.100 0.025 0.000 1.467 120 Y CB 0.477 38.935 38.460 -0.003 0.000 1.262 120 Y HN 0.059 nan 8.280 nan 0.000 0.550 121 K N 4.452 124.597 120.400 -0.425 0.000 2.513 121 K HA 0.552 4.868 4.320 -0.005 0.000 0.251 121 K C -1.563 174.738 176.600 -0.498 0.000 0.939 121 K CA -0.596 55.497 56.287 -0.322 0.000 0.793 121 K CB 1.207 33.647 32.500 -0.099 0.000 1.241 121 K HN 0.690 nan 8.250 nan 0.000 0.431 122 S N 1.336 116.756 115.700 -0.467 0.000 2.599 122 S HA 0.737 5.204 4.470 -0.005 0.000 0.287 122 S C -1.133 173.449 174.600 -0.030 0.000 1.105 122 S CA -0.674 57.381 58.200 -0.242 0.000 0.899 122 S CB 1.939 65.010 63.200 -0.215 0.000 1.100 122 S HN 0.243 nan 8.310 nan 0.000 0.482 123 V N 1.601 121.606 119.914 0.152 0.000 2.638 123 V HA 0.655 4.772 4.120 -0.005 0.000 0.306 123 V C -0.535 175.741 176.094 0.302 0.000 1.052 123 V CA -0.467 61.945 62.300 0.186 0.000 0.885 123 V CB 2.075 33.976 31.823 0.130 0.000 0.999 123 V HN 1.067 nan 8.190 nan 0.000 0.424 124 T N 2.990 117.697 114.554 0.255 0.000 2.824 124 T HA 0.674 5.021 4.350 -0.005 0.000 0.282 124 T C -0.131 174.676 174.700 0.177 0.000 0.993 124 T CA -0.507 61.761 62.100 0.281 0.000 0.967 124 T CB 1.598 70.636 68.868 0.283 0.000 0.960 124 T HN 0.929 nan 8.240 nan 0.000 0.441 125 T N -0.293 114.378 114.554 0.194 0.000 2.893 125 T HA 0.792 5.139 4.350 -0.005 0.000 0.291 125 T C -0.731 173.894 174.700 -0.125 0.000 1.028 125 T CA -0.755 61.322 62.100 -0.038 0.000 0.995 125 T CB 1.388 70.269 68.868 0.022 0.000 1.051 125 T HN 0.305 nan 8.240 nan 0.000 0.470 126 V N 3.409 123.077 119.914 -0.410 0.000 2.540 126 V HA 0.516 4.633 4.120 -0.005 0.000 0.302 126 V C -0.751 175.019 176.094 -0.541 0.000 1.035 126 V CA -0.791 61.350 62.300 -0.265 0.000 0.873 126 V CB 1.540 33.345 31.823 -0.030 0.000 0.992 126 V HN 0.959 nan 8.190 nan 0.000 0.428 127 H N 3.667 122.726 119.070 -0.019 0.000 2.667 127 H HA 0.447 4.999 4.556 -0.006 0.000 0.353 127 H C -0.430 174.809 175.328 -0.148 0.000 1.072 127 H CA -0.709 55.279 56.048 -0.100 0.000 1.214 127 H CB 2.368 32.109 29.762 -0.033 0.000 1.600 127 H HN 0.550 nan 8.280 nan 0.000 0.527 128 R N 2.860 123.243 120.500 -0.195 0.000 2.340 128 R HA 0.312 4.649 4.340 -0.005 0.000 0.300 128 R C -1.269 174.683 176.300 -0.580 0.000 1.069 128 R CA -0.214 55.727 56.100 -0.265 0.000 0.984 128 R CB 0.369 30.535 30.300 -0.224 0.000 1.003 128 R HN 0.300 nan 8.270 nan 0.000 0.459 129 F N 1.784 121.377 119.950 -0.595 0.000 2.551 129 F HA 0.345 4.869 4.527 -0.005 0.000 0.316 129 F C -0.109 175.195 175.800 -0.827 0.000 1.089 129 F CA -0.602 56.825 58.000 -0.954 0.000 0.915 129 F CB 2.250 40.096 39.000 -1.924 0.000 1.186 129 F HN 0.490 nan 8.300 nan 0.000 0.456 130 E N 3.444 123.456 120.200 -0.313 0.000 2.263 130 E HA 0.363 4.709 4.350 -0.005 0.000 0.268 130 E C -1.571 175.135 176.600 0.178 0.000 0.884 130 E CA -0.796 55.598 56.400 -0.009 0.000 0.766 130 E CB 1.566 31.264 29.700 -0.003 0.000 1.196 130 E HN 0.419 nan 8.360 nan 0.000 0.416 131 K N 3.631 124.259 120.400 0.380 0.000 2.482 131 K HA 0.236 4.553 4.320 -0.005 0.000 0.251 131 K C -0.411 176.322 176.600 0.223 0.000 0.936 131 K CA -0.289 56.202 56.287 0.340 0.000 0.791 131 K CB 1.590 34.391 32.500 0.502 0.000 1.213 131 K HN 0.872 nan 8.250 nan 0.000 0.428 132 E N 0.363 120.650 120.200 0.144 0.000 3.304 132 E HA -0.427 3.920 4.350 -0.005 0.000 0.365 132 E C 0.739 177.400 176.600 0.102 0.000 1.512 132 E CA 1.971 58.431 56.400 0.100 0.000 1.642 132 E CB -0.890 28.861 29.700 0.085 0.000 1.738 132 E HN 0.844 nan 8.360 nan 0.000 0.483 133 N N 1.395 120.153 118.700 0.096 0.000 2.205 133 N HA 0.096 4.833 4.740 -0.005 0.000 0.201 133 N C 0.435 176.019 175.510 0.124 0.000 1.128 133 N CA 0.688 53.794 53.050 0.093 0.000 0.867 133 N CB -0.188 38.338 38.487 0.065 0.000 0.996 133 N HN 0.350 nan 8.380 nan 0.000 0.503 134 R N 0.345 120.951 120.500 0.176 0.000 2.410 134 R HA 0.641 4.977 4.340 -0.005 0.000 0.288 134 R C -1.002 175.517 176.300 0.365 0.000 1.051 134 R CA -0.263 55.981 56.100 0.240 0.000 1.021 134 R CB 0.597 31.027 30.300 0.217 0.000 1.032 134 R HN 0.172 nan 8.270 nan 0.000 0.481 135 I N 3.059 123.829 120.570 0.334 0.000 2.474 135 I HA 0.550 4.716 4.170 -0.005 0.000 0.294 135 I C -0.779 175.620 176.117 0.471 0.000 1.005 135 I CA -0.754 60.725 61.300 0.298 0.000 1.113 135 I CB 1.269 39.358 38.000 0.148 0.000 1.289 135 I HN 0.852 nan 8.210 nan 0.000 0.436 136 W N 3.656 125.053 121.300 0.162 0.000 3.018 136 W HA 0.755 5.411 4.660 -0.006 0.000 0.352 136 W C -1.813 174.805 176.519 0.166 0.000 1.230 136 W CA -0.680 56.750 57.345 0.143 0.000 1.162 136 W CB 0.910 30.449 29.460 0.132 0.000 1.483 136 W HN 0.207 nan 8.180 nan 0.000 0.584 137 T N 1.695 116.383 114.554 0.224 0.000 2.887 137 T HA 0.618 4.964 4.350 -0.005 0.000 0.288 137 T C -1.275 173.555 174.700 0.217 0.000 1.021 137 T CA -0.591 61.595 62.100 0.144 0.000 1.000 137 T CB 1.778 70.719 68.868 0.123 0.000 1.034 137 T HN 0.410 nan 8.240 nan 0.000 0.467 138 V N 2.851 122.927 119.914 0.270 0.000 2.487 138 V HA 0.489 4.606 4.120 -0.005 0.000 0.298 138 V C -0.377 175.890 176.094 0.287 0.000 1.028 138 V CA -0.739 61.716 62.300 0.258 0.000 0.860 138 V CB 1.882 33.865 31.823 0.267 0.000 0.991 138 V HN 0.713 nan 8.190 nan 0.000 0.427 139 V N 6.495 126.533 119.914 0.207 0.000 2.435 139 V HA 0.517 4.633 4.120 -0.005 0.000 0.290 139 V C -0.206 175.999 176.094 0.185 0.000 1.030 139 V CA -0.481 61.941 62.300 0.203 0.000 0.881 139 V CB 1.606 33.515 31.823 0.143 0.000 0.983 139 V HN 0.620 nan 8.190 nan 0.000 0.445 140 L N 4.406 125.749 121.223 0.199 0.000 2.329 140 L HA 0.693 5.030 4.340 -0.005 0.000 0.279 140 L C -0.236 176.649 176.870 0.025 0.000 1.014 140 L CA -0.310 54.543 54.840 0.022 0.000 0.814 140 L CB 1.942 43.903 42.059 -0.164 0.000 1.257 140 L HN 0.668 nan 8.230 nan 0.000 0.424 141 E N 2.033 122.252 120.200 0.033 0.000 2.263 141 E HA 0.500 4.847 4.350 -0.005 0.000 0.268 141 E C -1.365 175.345 176.600 0.184 0.000 0.884 141 E CA -0.411 56.102 56.400 0.189 0.000 0.766 141 E CB 2.007 31.872 29.700 0.275 0.000 1.196 141 E HN 0.645 nan 8.360 nan 0.000 0.416 142 S N 2.693 118.569 115.700 0.294 0.000 2.600 142 S HA 0.743 5.209 4.470 -0.005 0.000 0.300 142 S C -0.980 173.746 174.600 0.209 0.000 1.087 142 S CA -0.727 57.626 58.200 0.254 0.000 0.965 142 S CB 1.061 64.548 63.200 0.479 0.000 1.089 142 S HN 0.532 nan 8.310 nan 0.000 0.496 143 Y N -1.510 118.753 120.300 -0.061 0.000 2.588 143 Y HA 0.848 5.396 4.550 -0.004 0.000 0.343 143 Y C -1.664 173.903 175.900 -0.555 0.000 1.065 143 Y CA -1.513 56.361 58.100 -0.376 0.000 1.038 143 Y CB 0.806 38.945 38.460 -0.536 0.000 1.297 143 Y HN 0.543 nan 8.280 nan 0.000 0.467 144 V N 2.925 122.580 119.914 -0.431 0.000 2.735 144 V HA 0.821 4.938 4.120 -0.005 0.000 0.310 144 V C -0.680 175.335 176.094 -0.133 0.000 1.061 144 V CA -0.771 61.307 62.300 -0.371 0.000 0.913 144 V CB 1.613 33.153 31.823 -0.473 0.000 1.005 144 V HN 0.888 nan 8.190 nan 0.000 0.428 145 V N 0.088 120.018 119.914 0.026 0.000 3.049 145 V HA 0.617 4.734 4.120 -0.005 0.000 0.309 145 V C -1.172 174.972 176.094 0.083 0.000 1.148 145 V CA -1.051 61.313 62.300 0.107 0.000 0.990 145 V CB 2.212 34.173 31.823 0.231 0.000 1.039 145 V HN 0.692 nan 8.190 nan 0.000 0.430 146 D N 3.661 124.115 120.400 0.090 0.000 2.348 146 D HA 0.373 5.010 4.640 -0.005 0.000 0.253 146 D C 0.335 176.685 176.300 0.083 0.000 1.161 146 D CA 0.137 54.181 54.000 0.073 0.000 0.876 146 D CB 1.266 42.107 40.800 0.070 0.000 1.160 146 D HN 0.783 nan 8.370 nan 0.000 0.459 147 M N 1.137 120.778 119.600 0.068 0.000 2.211 147 M HA 0.499 4.976 4.480 -0.005 0.000 0.356 147 M C -2.352 173.978 176.300 0.050 0.000 1.216 147 M CA -1.424 53.916 55.300 0.066 0.000 1.134 147 M CB 0.712 33.348 32.600 0.060 0.000 1.564 147 M HN -0.091 nan 8.290 nan 0.000 0.463 148 P HA -0.099 nan 4.420 nan 0.000 0.273 148 P C -0.117 177.199 177.300 0.026 0.000 1.248 148 P CA 0.070 63.189 63.100 0.032 0.000 0.817 148 P CB 0.275 31.989 31.700 0.023 0.000 0.995 149 E N -0.229 119.983 120.200 0.019 0.000 2.359 149 E HA 0.065 4.412 4.350 -0.005 0.000 0.187 149 E C 0.987 177.595 176.600 0.014 0.000 1.081 149 E CA 0.192 56.602 56.400 0.016 0.000 0.929 149 E CB -0.896 28.812 29.700 0.013 0.000 1.086 149 E HN 0.530 nan 8.360 nan 0.000 0.462 150 G N 1.001 109.810 108.800 0.015 0.000 3.314 150 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.238 150 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.238 150 G C 0.509 175.418 174.900 0.015 0.000 1.184 150 G CA -0.118 44.990 45.100 0.013 0.000 0.806 150 G HN 0.220 nan 8.290 nan 0.000 0.536 151 N N -0.538 118.172 118.700 0.017 0.000 1.298 151 N HA -0.254 4.483 4.740 -0.005 0.000 0.150 151 N C 1.146 176.670 175.510 0.023 0.000 0.831 151 N CA 1.374 54.435 53.050 0.018 0.000 0.997 151 N CB -1.331 37.165 38.487 0.016 0.000 1.257 151 N HN 0.411 nan 8.380 nan 0.000 0.511 152 S N 1.728 117.441 115.700 0.022 0.000 4.117 152 S HA 0.086 4.552 4.470 -0.005 0.000 0.191 152 S C 0.531 175.149 174.600 0.030 0.000 1.308 152 S CA 0.360 58.576 58.200 0.027 0.000 0.906 152 S CB -0.400 62.815 63.200 0.024 0.000 1.565 152 S HN 0.343 nan 8.310 nan 0.000 0.439 153 E N 1.642 121.862 120.200 0.033 0.000 1.858 153 E HA 0.016 4.362 4.350 -0.005 0.000 0.267 153 E C -0.512 176.118 176.600 0.050 0.000 1.215 153 E CA -0.377 56.044 56.400 0.035 0.000 0.952 153 E CB 0.115 29.833 29.700 0.030 0.000 1.058 153 E HN 0.458 nan 8.360 nan 0.000 0.407 154 D N 3.195 123.625 120.400 0.050 0.000 2.392 154 D HA -0.120 4.516 4.640 -0.005 0.000 0.228 154 D C 0.588 176.937 176.300 0.081 0.000 1.003 154 D CA 0.476 54.516 54.000 0.065 0.000 0.917 154 D CB 0.283 41.116 40.800 0.055 0.000 0.890 154 D HN 0.481 nan 8.370 nan 0.000 0.532 155 D N -0.222 120.220 120.400 0.069 0.000 2.117 155 D HA -0.116 4.521 4.640 -0.005 0.000 0.197 155 D C 1.953 178.325 176.300 0.120 0.000 0.987 155 D CA 1.128 55.173 54.000 0.075 0.000 0.829 155 D CB -0.502 40.319 40.800 0.035 0.000 0.961 155 D HN 0.140 nan 8.370 nan 0.000 0.460 156 T N 0.503 115.126 114.554 0.115 0.000 2.708 156 T HA -0.174 4.173 4.350 -0.005 0.000 0.266 156 T C 1.982 176.815 174.700 0.222 0.000 1.037 156 T CA 1.426 63.621 62.100 0.158 0.000 1.146 156 T CB -0.094 68.850 68.868 0.127 0.000 0.865 156 T HN 0.083 nan 8.240 nan 0.000 0.435 157 R N 0.494 121.120 120.500 0.210 0.000 2.081 157 R HA 0.040 4.377 4.340 -0.005 0.000 0.235 157 R C 2.518 178.962 176.300 0.240 0.000 1.131 157 R CA 1.380 57.643 56.100 0.272 0.000 0.960 157 R CB -0.292 30.134 30.300 0.208 0.000 0.856 157 R HN 0.363 nan 8.270 nan 0.000 0.436 158 M N -0.567 119.141 119.600 0.181 0.000 2.080 158 M HA -0.167 4.310 4.480 -0.005 0.000 0.260 158 M C 2.032 178.417 176.300 0.141 0.000 1.068 158 M CA 1.687 57.077 55.300 0.149 0.000 1.109 158 M CB -0.397 32.276 32.600 0.122 0.000 1.342 158 M HN 0.215 nan 8.290 nan 0.000 0.405 159 F N 1.128 121.093 119.950 0.025 0.000 2.075 159 F HA -0.162 4.361 4.527 -0.007 0.000 0.297 159 F C 2.386 178.163 175.800 -0.038 0.000 1.113 159 F CA 1.740 59.725 58.000 -0.025 0.000 1.218 159 F CB -0.579 38.386 39.000 -0.058 0.000 0.984 159 F HN 0.052 nan 8.300 nan 0.000 0.472 160 A N 0.001 122.724 122.820 -0.161 0.000 1.902 160 A HA -0.188 4.128 4.320 -0.005 0.000 0.217 160 A C 1.970 179.444 177.584 -0.183 0.000 1.181 160 A CA 1.962 53.788 52.037 -0.351 0.000 0.623 160 A CB -1.106 17.637 19.000 -0.428 0.000 0.818 160 A HN 0.473 nan 8.150 nan 0.000 0.443 161 D N -0.480 119.974 120.400 0.089 0.000 2.104 161 D HA -0.105 4.532 4.640 -0.005 0.000 0.194 161 D C 2.072 178.309 176.300 -0.104 0.000 0.994 161 D CA 1.916 56.014 54.000 0.163 0.000 0.830 161 D CB -0.673 40.312 40.800 0.308 0.000 0.959 161 D HN 0.402 nan 8.370 nan 0.000 0.452 162 T N 0.420 114.911 114.554 -0.105 0.000 2.652 162 T HA -0.114 4.233 4.350 -0.005 0.000 0.267 162 T C 2.244 176.860 174.700 -0.140 0.000 1.039 162 T CA 1.103 63.134 62.100 -0.114 0.000 1.153 162 T CB -0.440 68.366 68.868 -0.103 0.000 0.863 162 T HN -0.037 nan 8.240 nan 0.000 0.428 163 V N 1.206 120.960 119.914 -0.267 0.000 2.255 163 V HA -0.169 3.948 4.120 -0.005 0.000 0.247 163 V C 2.686 178.743 176.094 -0.061 0.000 1.051 163 V CA 1.465 63.671 62.300 -0.156 0.000 1.018 163 V CB -0.844 30.739 31.823 -0.400 0.000 0.641 163 V HN 0.305 nan 8.190 nan 0.000 0.445 164 V N -0.284 119.561 119.914 -0.115 0.000 2.287 164 V HA -0.315 3.802 4.120 -0.005 0.000 0.248 164 V C 2.472 178.507 176.094 -0.099 0.000 1.053 164 V CA 2.227 64.496 62.300 -0.052 0.000 1.027 164 V CB -0.750 31.079 31.823 0.009 0.000 0.646 164 V HN 0.538 nan 8.190 nan 0.000 0.447 165 K N -0.389 119.873 120.400 -0.230 0.000 2.063 165 K HA -0.155 4.162 4.320 -0.005 0.000 0.208 165 K C 2.128 178.723 176.600 -0.009 0.000 1.048 165 K CA 1.462 57.665 56.287 -0.141 0.000 0.928 165 K CB -0.338 32.077 32.500 -0.142 0.000 0.713 165 K HN 0.358 nan 8.250 nan 0.000 0.442 166 L N 1.167 122.402 121.223 0.019 0.000 2.056 166 L HA -0.197 4.140 4.340 -0.005 0.000 0.207 166 L C 1.924 178.901 176.870 0.178 0.000 1.078 166 L CA 0.955 55.851 54.840 0.093 0.000 0.749 166 L CB -0.432 41.673 42.059 0.078 0.000 0.901 166 L HN 0.224 nan 8.230 nan 0.000 0.433 167 N N 0.064 118.838 118.700 0.122 0.000 2.188 167 N HA -0.126 4.611 4.740 -0.005 0.000 0.184 167 N C 1.916 177.485 175.510 0.098 0.000 1.018 167 N CA 1.120 54.205 53.050 0.059 0.000 0.858 167 N CB -0.277 38.237 38.487 0.045 0.000 0.989 167 N HN 0.290 nan 8.380 nan 0.000 0.426 168 L N 0.977 122.264 121.223 0.106 0.000 2.141 168 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 168 L C 2.305 179.226 176.870 0.084 0.000 1.094 168 L CA 1.030 55.936 54.840 0.111 0.000 0.763 168 L CB -0.308 41.814 42.059 0.105 0.000 0.908 168 L HN 0.194 nan 8.230 nan 0.000 0.437 169 Q N -0.077 119.769 119.800 0.077 0.000 2.079 169 Q HA -0.249 4.088 4.340 -0.005 0.000 0.200 169 Q C 2.216 178.254 176.000 0.064 0.000 0.974 169 Q CA 1.530 57.377 55.803 0.073 0.000 0.840 169 Q CB -0.072 28.715 28.738 0.081 0.000 0.898 169 Q HN 0.356 nan 8.270 nan 0.000 0.430 170 K N 0.729 121.156 120.400 0.046 0.000 2.057 170 K HA -0.197 4.120 4.320 -0.005 0.000 0.207 170 K C 2.071 178.667 176.600 -0.007 0.000 1.049 170 K CA 0.910 57.166 56.287 -0.052 0.000 0.931 170 K CB -0.148 32.130 32.500 -0.369 0.000 0.714 170 K HN 0.094 nan 8.250 nan 0.000 0.440 171 L N 1.231 122.486 121.223 0.054 0.000 2.013 171 L HA -0.177 4.160 4.340 -0.005 0.000 0.212 171 L C 2.239 179.133 176.870 0.039 0.000 1.073 171 L CA 2.306 57.190 54.840 0.073 0.000 0.753 171 L CB -0.919 41.192 42.059 0.086 0.000 0.890 171 L HN 0.269 nan 8.230 nan 0.000 0.432 172 A N -1.149 121.699 122.820 0.046 0.000 1.877 172 A HA -0.241 4.076 4.320 -0.005 0.000 0.216 172 A C 2.383 179.994 177.584 0.045 0.000 1.186 172 A CA 2.682 54.747 52.037 0.045 0.000 0.620 172 A CB -1.452 17.576 19.000 0.047 0.000 0.822 172 A HN 0.664 nan 8.150 nan 0.000 0.443 173 T N -2.479 112.098 114.554 0.038 0.000 2.746 173 T HA -0.114 4.233 4.350 -0.005 0.000 0.267 173 T C 1.716 176.430 174.700 0.024 0.000 1.039 173 T CA 1.596 63.716 62.100 0.033 0.000 1.142 173 T CB -0.884 68.001 68.868 0.028 0.000 0.866 173 T HN 0.070 nan 8.240 nan 0.000 0.444 174 V N 2.392 122.314 119.914 0.014 0.000 2.261 174 V HA -0.067 4.050 4.120 -0.005 0.000 0.246 174 V C 3.305 179.409 176.094 0.017 0.000 1.047 174 V CA 1.766 64.071 62.300 0.009 0.000 1.015 174 V CB -1.488 30.338 31.823 0.005 0.000 0.642 174 V HN 0.704 nan 8.190 nan 0.000 0.446 175 A N -0.526 122.307 122.820 0.022 0.000 1.902 175 A HA -0.241 4.075 4.320 -0.005 0.000 0.217 175 A C 2.168 179.778 177.584 0.044 0.000 1.181 175 A CA 1.921 53.975 52.037 0.028 0.000 0.623 175 A CB -0.496 18.523 19.000 0.031 0.000 0.818 175 A HN 0.620 nan 8.150 nan 0.000 0.443 176 E N -0.280 119.952 120.200 0.054 0.000 2.051 176 E HA -0.113 4.234 4.350 -0.005 0.000 0.192 176 E C 2.352 178.982 176.600 0.050 0.000 0.991 176 E CA 1.026 57.467 56.400 0.068 0.000 0.799 176 E CB -0.310 29.439 29.700 0.083 0.000 0.748 176 E HN 0.605 nan 8.360 nan 0.000 0.449 177 A N 0.933 123.774 122.820 0.036 0.000 1.908 177 A HA -0.231 4.086 4.320 -0.005 0.000 0.218 177 A C 2.157 179.755 177.584 0.023 0.000 1.181 177 A CA 1.604 53.656 52.037 0.026 0.000 0.627 177 A CB -0.509 18.501 19.000 0.017 0.000 0.818 177 A HN 0.173 nan 8.150 nan 0.000 0.445 178 M N -0.706 118.908 119.600 0.022 0.000 2.213 178 M HA -0.142 4.335 4.480 -0.005 0.000 0.263 178 M C 2.399 178.715 176.300 0.027 0.000 1.062 178 M CA 1.290 56.602 55.300 0.020 0.000 1.105 178 M CB -0.298 32.311 32.600 0.016 0.000 1.385 178 M HN 0.494 nan 8.290 nan 0.000 0.417 179 A N 0.321 123.164 122.820 0.037 0.000 2.067 179 A HA -0.045 4.271 4.320 -0.005 0.000 0.219 179 A C 1.347 178.954 177.584 0.038 0.000 1.158 179 A CA 0.869 52.932 52.037 0.045 0.000 0.661 179 A CB -0.327 18.711 19.000 0.063 0.000 0.801 179 A HN 0.387 nan 8.150 nan 0.000 0.452 180 R N 0.000 120.520 120.500 0.033 0.000 2.786 180 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 180 R CA 0.000 56.115 56.100 0.026 0.000 0.921 180 R CB 0.000 30.314 30.300 0.023 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535