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_B DATA FIRST_RESID 1 DATA SEQUENCE MASELTPEER SELKNSIAEF HTYQLDPGSC SSLHAQRIHA PPELVWSIVR DATA SEQUENCE RFDKPQTYKH FIKSCSVEQN FEMRVGCTRD VIVISGLPAN TSTERLDILD DATA SEQUENCE DERRVTGFSI IGGEHRLTNY KSVTTVHRFE KENRIWTVVL ESYVVDMPXX DATA SEQUENCE XXXDDTRMFA 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 A N -0.390 122.457 122.820 0.045 0.000 2.674 2 A HA 0.627 4.952 4.320 0.008 0.000 0.274 2 A C 0.400 178.011 177.584 0.045 0.000 1.065 2 A CA -0.055 52.013 52.037 0.050 0.000 0.978 2 A CB 0.497 19.526 19.000 0.049 0.000 1.242 2 A HN 0.469 nan 8.150 nan 0.000 0.583 3 S N 0.508 116.227 115.700 0.032 0.000 2.596 3 S HA 0.238 4.713 4.470 0.008 0.000 0.262 3 S C 0.268 174.876 174.600 0.013 0.000 1.218 3 S CA -0.552 57.663 58.200 0.024 0.000 0.998 3 S CB 0.091 63.300 63.200 0.016 0.000 1.060 3 S HN 0.581 nan 8.310 nan 0.000 0.552 4 E N 0.767 120.972 120.200 0.009 0.000 2.604 4 E HA -0.083 4.272 4.350 0.008 0.000 0.267 4 E C -0.494 176.100 176.600 -0.010 0.000 0.970 4 E CA 0.254 56.656 56.400 0.004 0.000 0.956 4 E CB -0.004 29.697 29.700 0.002 0.000 0.939 4 E HN 0.302 nan 8.360 nan 0.000 0.465 5 L N 2.495 123.711 121.223 -0.011 0.000 2.461 5 L HA 0.038 4.383 4.340 0.008 0.000 0.272 5 L C 1.231 178.083 176.870 -0.030 0.000 1.197 5 L CA -0.229 54.594 54.840 -0.029 0.000 0.836 5 L CB -0.013 42.030 42.059 -0.027 0.000 1.105 5 L HN 0.662 nan 8.230 nan 0.000 0.477 6 T N -0.837 113.692 114.554 -0.042 0.000 2.828 6 T HA 0.176 4.531 4.350 0.008 0.000 0.290 6 T C -1.795 172.900 174.700 -0.008 0.000 1.019 6 T CA -1.580 60.505 62.100 -0.024 0.000 1.031 6 T CB 0.913 69.767 68.868 -0.022 0.000 1.001 6 T HN 0.383 nan 8.240 nan 0.000 0.531 7 P HA -0.086 nan 4.420 nan 0.000 0.215 7 P C 1.218 178.537 177.300 0.032 0.000 1.153 7 P CA 1.173 64.282 63.100 0.015 0.000 0.853 7 P CB 0.013 31.722 31.700 0.015 0.000 0.788 8 E N 0.190 120.418 120.200 0.046 0.000 2.051 8 E HA -0.189 4.166 4.350 0.008 0.000 0.192 8 E C 2.029 178.700 176.600 0.117 0.000 0.991 8 E CA 1.261 57.712 56.400 0.086 0.000 0.799 8 E CB -0.873 28.893 29.700 0.111 0.000 0.748 8 E HN 0.422 nan 8.360 nan 0.000 0.449 9 E N 0.526 120.748 120.200 0.037 0.000 2.051 9 E HA -0.160 4.195 4.350 0.008 0.000 0.192 9 E C 2.198 178.855 176.600 0.095 0.000 0.991 9 E CA 0.940 57.319 56.400 -0.036 0.000 0.799 9 E CB -0.098 29.421 29.700 -0.303 0.000 0.748 9 E HN 0.155 nan 8.360 nan 0.000 0.449 10 R N 0.424 120.947 120.500 0.039 0.000 2.083 10 R HA -0.103 4.242 4.340 0.008 0.000 0.237 10 R C 2.620 178.946 176.300 0.044 0.000 1.137 10 R CA 1.483 57.602 56.100 0.032 0.000 0.951 10 R CB -0.305 30.003 30.300 0.013 0.000 0.851 10 R HN 0.018 nan 8.270 nan 0.000 0.434 11 S N 0.766 116.497 115.700 0.052 0.000 2.359 11 S HA -0.195 4.280 4.470 0.008 0.000 0.224 11 S C 1.828 176.459 174.600 0.051 0.000 1.035 11 S CA 1.555 59.782 58.200 0.045 0.000 1.018 11 S CB -0.195 63.032 63.200 0.046 0.000 0.876 11 S HN 0.300 nan 8.310 nan 0.000 0.448 12 E N 0.656 120.918 120.200 0.103 0.000 2.204 12 E HA -0.033 4.322 4.350 0.008 0.000 0.194 12 E C 1.373 177.978 176.600 0.009 0.000 0.989 12 E CA 0.646 57.091 56.400 0.075 0.000 0.824 12 E CB -0.122 29.675 29.700 0.163 0.000 0.756 12 E HN 0.217 nan 8.360 nan 0.000 0.477 13 L N 0.397 121.640 121.223 0.032 0.000 2.558 13 L HA 0.146 4.491 4.340 0.008 0.000 0.225 13 L C 1.715 178.563 176.870 -0.038 0.000 1.128 13 L CA 0.918 55.719 54.840 -0.066 0.000 0.868 13 L CB -0.389 41.633 42.059 -0.062 0.000 1.006 13 L HN 0.047 nan 8.230 nan 0.000 0.454 14 K N -0.098 120.295 120.400 -0.012 0.000 2.044 14 K HA -0.200 4.125 4.320 0.008 0.000 0.210 14 K C 1.728 178.319 176.600 -0.015 0.000 1.049 14 K CA 1.548 57.829 56.287 -0.010 0.000 0.927 14 K CB 0.037 32.531 32.500 -0.009 0.000 0.713 14 K HN 0.333 nan 8.250 nan 0.000 0.443 15 N N 0.184 118.871 118.700 -0.022 0.000 2.142 15 N HA -0.083 4.662 4.740 0.008 0.000 0.186 15 N C 1.782 177.275 175.510 -0.028 0.000 1.023 15 N CA 1.131 54.159 53.050 -0.036 0.000 0.852 15 N CB -0.256 38.206 38.487 -0.041 0.000 0.998 15 N HN 0.035 nan 8.380 nan 0.000 0.424 16 S N 1.087 116.810 115.700 0.038 0.000 2.383 16 S HA 0.042 4.517 4.470 0.008 0.000 0.227 16 S C 2.106 176.839 174.600 0.222 0.000 1.026 16 S CA 0.487 58.798 58.200 0.185 0.000 0.981 16 S CB -0.105 63.286 63.200 0.319 0.000 0.818 16 S HN 0.259 nan 8.310 nan 0.000 0.472 17 I N 1.808 122.473 120.570 0.159 0.000 2.179 17 I HA -0.239 3.936 4.170 0.008 0.000 0.242 17 I C 2.745 178.897 176.117 0.059 0.000 1.088 17 I CA 1.184 62.591 61.300 0.178 0.000 1.357 17 I CB -0.525 37.522 38.000 0.078 0.000 1.051 17 I HN 0.273 nan 8.210 nan 0.000 0.409 18 A N 0.116 122.923 122.820 -0.020 0.000 1.908 18 A HA -0.290 4.035 4.320 0.008 0.000 0.218 18 A C 2.317 179.795 177.584 -0.176 0.000 1.181 18 A CA 2.182 54.168 52.037 -0.085 0.000 0.627 18 A CB -0.652 18.298 19.000 -0.082 0.000 0.818 18 A HN 0.531 nan 8.150 nan 0.000 0.445 19 E N -2.057 117.982 120.200 -0.268 0.000 2.076 19 E HA -0.088 4.267 4.350 0.008 0.000 0.190 19 E C 1.120 177.336 176.600 -0.639 0.000 0.979 19 E CA 1.137 57.203 56.400 -0.555 0.000 0.807 19 E CB -0.048 29.124 29.700 -0.880 0.000 0.761 19 E HN 0.592 nan 8.360 nan 0.000 0.454 20 F N -1.660 118.169 119.950 -0.202 0.000 2.740 20 F HA 0.213 4.744 4.527 0.006 0.000 0.304 20 F C 1.368 176.787 175.800 -0.634 0.000 1.098 20 F CA 0.108 57.864 58.000 -0.406 0.000 1.258 20 F CB 0.650 39.380 39.000 -0.451 0.000 1.061 20 F HN 0.066 nan 8.300 nan 0.000 0.598 21 H N -1.015 118.031 119.070 -0.040 0.000 2.662 21 H HA 0.236 4.799 4.556 0.011 0.000 0.268 21 H C 0.330 175.526 175.328 -0.221 0.000 1.152 21 H CA 0.409 56.398 56.048 -0.099 0.000 1.072 21 H CB 0.447 30.257 29.762 0.080 0.000 1.660 21 H HN 0.022 nan 8.280 nan 0.000 0.584 22 T N -0.735 113.650 114.554 -0.283 0.000 2.792 22 T HA 0.478 4.833 4.350 0.008 0.000 0.280 22 T C -0.804 173.695 174.700 -0.336 0.000 0.990 22 T CA -0.525 61.461 62.100 -0.190 0.000 0.960 22 T CB 1.090 69.915 68.868 -0.072 0.000 0.939 22 T HN 0.005 nan 8.240 nan 0.000 0.439 23 Y N 2.176 122.465 120.300 -0.019 0.000 2.387 23 Y HA 0.458 5.011 4.550 0.006 0.000 0.336 23 Y C 0.546 176.431 175.900 -0.025 0.000 1.067 23 Y CA -1.207 56.878 58.100 -0.025 0.000 1.114 23 Y CB 1.683 40.121 38.460 -0.036 0.000 1.208 23 Y HN 0.456 nan 8.280 nan 0.000 0.458 24 Q N 4.053 123.921 119.800 0.113 0.000 2.361 24 Q HA 0.293 4.638 4.340 0.008 0.000 0.250 24 Q C -0.700 175.346 176.000 0.077 0.000 1.023 24 Q CA -0.159 55.683 55.803 0.065 0.000 0.915 24 Q CB 0.830 29.588 28.738 0.033 0.000 1.238 24 Q HN 0.649 nan 8.270 nan 0.000 0.451 25 L N 2.177 123.436 121.223 0.059 0.000 2.397 25 L HA 0.178 4.523 4.340 0.008 0.000 0.271 25 L C 0.509 177.394 176.870 0.025 0.000 1.148 25 L CA -0.452 54.410 54.840 0.037 0.000 0.825 25 L CB 0.420 42.489 42.059 0.018 0.000 1.117 25 L HN 0.350 nan 8.230 nan 0.000 0.456 26 D N 3.125 123.537 120.400 0.019 0.000 2.382 26 D HA 0.174 4.819 4.640 0.008 0.000 0.245 26 D C -2.146 174.161 176.300 0.011 0.000 1.120 26 D CA -1.096 52.913 54.000 0.016 0.000 0.890 26 D CB 0.748 41.558 40.800 0.016 0.000 1.201 26 D HN 0.208 nan 8.370 nan 0.000 0.433 27 P HA 0.094 nan 4.420 nan 0.000 0.262 27 P C 0.771 178.077 177.300 0.010 0.000 1.182 27 P CA 0.589 63.694 63.100 0.010 0.000 0.761 27 P CB 0.491 32.197 31.700 0.010 0.000 0.795 28 G N 1.456 110.261 108.800 0.009 0.000 2.157 28 G HA2 -0.175 3.790 3.960 0.008 0.000 0.239 28 G HA3 -0.175 3.790 3.960 0.008 0.000 0.239 28 G C 0.220 175.127 174.900 0.010 0.000 0.982 28 G CA 0.227 45.334 45.100 0.011 0.000 0.650 28 G HN 0.864 nan 8.290 nan 0.000 0.527 29 S N -1.139 114.563 115.700 0.003 0.000 2.677 29 S HA 0.872 5.347 4.470 0.008 0.000 0.304 29 S C 0.134 174.722 174.600 -0.020 0.000 1.108 29 S CA -0.024 58.173 58.200 -0.006 0.000 0.944 29 S CB 2.800 65.991 63.200 -0.016 0.000 1.127 29 S HN 1.886 nan 8.310 nan 0.000 0.511 30 C N 0.169 119.445 119.300 -0.040 0.000 3.171 30 C HA 0.987 5.452 4.460 0.008 0.000 0.308 30 C C -0.414 174.476 174.990 -0.168 0.000 1.334 30 C CA -0.345 58.633 59.018 -0.067 0.000 1.473 30 C CB 0.792 28.515 27.740 -0.029 0.000 1.866 30 C HN 1.329 nan 8.230 nan 0.000 0.465 31 S N 0.701 116.272 115.700 -0.216 0.000 2.570 31 S HA 0.863 5.338 4.470 0.008 0.000 0.286 31 S C -0.857 173.505 174.600 -0.397 0.000 1.099 31 S CA -0.215 57.754 58.200 -0.384 0.000 0.913 31 S CB 1.661 64.715 63.200 -0.244 0.000 1.085 31 S HN 1.967 nan 8.310 nan 0.000 0.480 32 S N 1.719 117.036 115.700 -0.639 0.000 2.546 32 S HA 0.710 5.185 4.470 0.008 0.000 0.274 32 S C -1.634 172.743 174.600 -0.371 0.000 1.121 32 S CA -0.798 57.093 58.200 -0.516 0.000 0.887 32 S CB 1.368 64.201 63.200 -0.612 0.000 1.094 32 S HN 0.903 nan 8.310 nan 0.000 0.474 33 L N 4.999 126.028 121.223 -0.324 0.000 2.381 33 L HA 0.614 4.959 4.340 0.008 0.000 0.274 33 L C -1.334 175.323 176.870 -0.356 0.000 0.988 33 L CA -0.479 54.238 54.840 -0.204 0.000 0.824 33 L CB 1.496 43.485 42.059 -0.117 0.000 1.263 33 L HN 0.855 nan 8.230 nan 0.000 0.410 34 H N 3.115 122.199 119.070 0.024 0.000 2.569 34 H HA 0.699 5.261 4.556 0.011 0.000 0.357 34 H C -0.684 174.664 175.328 0.033 0.000 1.153 34 H CA -0.636 55.441 56.048 0.049 0.000 1.193 34 H CB 2.334 32.159 29.762 0.104 0.000 1.602 34 H HN 0.715 nan 8.280 nan 0.000 0.523 35 A N 1.832 124.742 122.820 0.149 0.000 2.380 35 A HA 0.492 4.817 4.320 0.008 0.000 0.315 35 A C -0.826 176.833 177.584 0.124 0.000 1.101 35 A CA -0.658 51.446 52.037 0.111 0.000 0.771 35 A CB 2.212 21.248 19.000 0.059 0.000 1.287 35 A HN 0.589 nan 8.150 nan 0.000 0.436 36 Q N 0.751 120.623 119.800 0.120 0.000 2.271 36 Q HA 0.449 4.794 4.340 0.008 0.000 0.268 36 Q C -0.874 175.183 176.000 0.095 0.000 1.021 36 Q CA -0.323 55.542 55.803 0.104 0.000 0.802 36 Q CB 1.440 30.246 28.738 0.112 0.000 1.282 36 Q HN 0.774 nan 8.270 nan 0.000 0.431 37 R N 4.170 124.706 120.500 0.059 0.000 2.357 37 R HA 0.580 4.925 4.340 0.008 0.000 0.296 37 R C -0.818 175.467 176.300 -0.024 0.000 1.052 37 R CA -0.172 55.943 56.100 0.025 0.000 0.988 37 R CB 0.585 30.854 30.300 -0.053 0.000 1.025 37 R HN 0.758 nan 8.270 nan 0.000 0.469 38 I N 4.123 124.676 120.570 -0.028 0.000 2.499 38 I HA 0.191 4.366 4.170 0.008 0.000 0.288 38 I C -0.294 175.778 176.117 -0.075 0.000 1.048 38 I CA -0.853 60.438 61.300 -0.016 0.000 1.062 38 I CB 2.036 40.079 38.000 0.072 0.000 1.238 38 I HN 0.602 nan 8.210 nan 0.000 0.426 39 H N 5.898 125.047 119.070 0.132 0.000 2.745 39 H HA 0.616 5.177 4.556 0.008 0.000 0.235 39 H C -0.228 175.176 175.328 0.127 0.000 1.815 39 H CA -0.108 56.021 56.048 0.135 0.000 1.321 39 H CB 0.285 30.081 29.762 0.056 0.000 1.716 39 H HN 0.690 nan 8.280 nan 0.000 0.546 40 A N 2.819 125.755 122.820 0.193 0.000 2.612 40 A HA 0.482 4.807 4.320 0.008 0.000 0.293 40 A C -2.858 174.807 177.584 0.135 0.000 1.075 40 A CA -1.603 50.522 52.037 0.146 0.000 0.680 40 A CB 1.738 20.804 19.000 0.111 0.000 1.279 40 A HN 0.063 nan 8.150 nan 0.000 0.411 41 P HA 0.222 nan 4.420 nan 0.000 0.271 41 P C -2.057 175.289 177.300 0.076 0.000 1.218 41 P CA -1.057 62.095 63.100 0.086 0.000 0.780 41 P CB 0.473 32.215 31.700 0.069 0.000 0.901 42 P HA -0.179 nan 4.420 nan 0.000 0.217 42 P C 1.360 178.713 177.300 0.089 0.000 1.150 42 P CA 1.404 64.533 63.100 0.050 0.000 0.832 42 P CB 0.190 31.881 31.700 -0.016 0.000 0.787 43 E N 0.050 120.296 120.200 0.078 0.000 2.153 43 E HA -0.155 4.200 4.350 0.008 0.000 0.194 43 E C 1.883 178.563 176.600 0.133 0.000 0.988 43 E CA 0.637 57.113 56.400 0.125 0.000 0.811 43 E CB -1.238 28.512 29.700 0.082 0.000 0.746 43 E HN 0.038 nan 8.360 nan 0.000 0.466 44 L N -0.392 120.884 121.223 0.087 0.000 2.027 44 L HA -0.100 4.245 4.340 0.008 0.000 0.206 44 L C 2.264 179.163 176.870 0.049 0.000 1.074 44 L CA 1.497 56.373 54.840 0.060 0.000 0.745 44 L CB -0.825 41.265 42.059 0.052 0.000 0.898 44 L HN 0.079 nan 8.230 nan 0.000 0.433 45 V N -0.676 119.280 119.914 0.070 0.000 2.287 45 V HA -0.340 3.785 4.120 0.008 0.000 0.248 45 V C 2.244 178.369 176.094 0.052 0.000 1.053 45 V CA 2.282 64.610 62.300 0.048 0.000 1.027 45 V CB -1.059 30.808 31.823 0.074 0.000 0.646 45 V HN 0.753 nan 8.190 nan 0.000 0.447 46 W N 1.459 122.717 121.300 -0.069 0.000 2.358 46 W HA -0.254 4.410 4.660 0.006 0.000 0.303 46 W C 2.760 179.241 176.519 -0.063 0.000 1.208 46 W CA 2.032 59.331 57.345 -0.077 0.000 1.274 46 W CB -0.253 29.163 29.460 -0.072 0.000 1.138 46 W HN 0.511 nan 8.180 nan 0.000 0.515 47 S N 0.708 116.331 115.700 -0.129 0.000 2.402 47 S HA -0.268 4.207 4.470 0.008 0.000 0.233 47 S C 1.686 176.137 174.600 -0.248 0.000 1.030 47 S CA 1.732 59.806 58.200 -0.211 0.000 1.003 47 S CB -0.950 62.215 63.200 -0.058 0.000 0.813 47 S HN 0.377 nan 8.310 nan 0.000 0.477 48 I N 0.746 121.184 120.570 -0.219 0.000 2.339 48 I HA -0.034 4.141 4.170 0.008 0.000 0.245 48 I C 2.528 178.414 176.117 -0.385 0.000 1.096 48 I CA 0.656 61.819 61.300 -0.228 0.000 1.408 48 I CB -0.427 37.458 38.000 -0.191 0.000 1.092 48 I HN 0.172 nan 8.210 nan 0.000 0.423 49 V N 2.096 121.714 119.914 -0.494 0.000 2.332 49 V HA -0.277 3.848 4.120 0.008 0.000 0.248 49 V C 2.578 178.381 176.094 -0.484 0.000 1.055 49 V CA 2.337 64.302 62.300 -0.558 0.000 1.038 49 V CB -0.908 30.747 31.823 -0.279 0.000 0.651 49 V HN 0.531 nan 8.190 nan 0.000 0.450 50 R N 0.641 120.649 120.500 -0.820 0.000 2.280 50 R HA -0.027 4.318 4.340 0.008 0.000 0.207 50 R C 1.174 177.301 176.300 -0.288 0.000 1.043 50 R CA 0.428 56.020 56.100 -0.846 0.000 1.006 50 R CB -0.314 29.114 30.300 -1.453 0.000 0.885 50 R HN 0.338 nan 8.270 nan 0.000 0.467 51 R N 1.475 121.871 120.500 -0.173 0.000 2.878 51 R HA 0.018 4.363 4.340 0.008 0.000 0.239 51 R C 0.040 176.404 176.300 0.106 0.000 1.515 51 R CA -0.329 55.771 56.100 -0.000 0.000 1.210 51 R CB -0.068 30.221 30.300 -0.018 0.000 1.209 51 R HN 0.182 nan 8.270 nan 0.000 0.610 52 F N 2.761 122.726 119.950 0.025 0.000 2.202 52 F HA -0.239 4.292 4.527 0.007 0.000 0.301 52 F C 1.876 177.617 175.800 -0.098 0.000 1.082 52 F CA 1.953 59.961 58.000 0.013 0.000 1.313 52 F CB 0.196 39.269 39.000 0.122 0.000 1.024 52 F HN 0.465 nan 8.300 nan 0.000 0.495 53 D N -0.816 119.527 120.400 -0.094 0.000 2.347 53 D HA -0.098 4.547 4.640 0.008 0.000 0.213 53 D C 0.337 176.474 176.300 -0.271 0.000 0.985 53 D CA 0.614 54.392 54.000 -0.368 0.000 0.879 53 D CB -0.343 40.201 40.800 -0.427 0.000 0.919 53 D HN 0.243 nan 8.370 nan 0.000 0.526 54 K N 1.064 121.365 120.400 -0.166 0.000 3.206 54 K HA 0.202 4.527 4.320 0.008 0.000 0.180 54 K C -2.038 174.494 176.600 -0.113 0.000 1.088 54 K CA -1.230 54.981 56.287 -0.127 0.000 0.872 54 K CB 2.043 34.510 32.500 -0.055 0.000 0.976 54 K HN 0.052 nan 8.250 nan 0.000 0.564 55 P HA -0.164 nan 4.420 nan 0.000 0.220 55 P C 0.742 177.746 177.300 -0.493 0.000 1.148 55 P CA 1.151 63.997 63.100 -0.423 0.000 0.803 55 P CB 0.456 31.860 31.700 -0.494 0.000 0.782 56 Q N -0.398 119.222 119.800 -0.301 0.000 2.291 56 Q HA -0.092 4.253 4.340 0.008 0.000 0.206 56 Q C 2.106 177.985 176.000 -0.201 0.000 0.976 56 Q CA 1.784 57.437 55.803 -0.249 0.000 0.875 56 Q CB -1.641 26.993 28.738 -0.174 0.000 0.927 56 Q HN 0.243 nan 8.270 nan 0.000 0.450 57 T N 0.008 114.496 114.554 -0.109 0.000 2.759 57 T HA -0.191 4.164 4.350 0.008 0.000 0.269 57 T C 1.222 175.944 174.700 0.037 0.000 1.042 57 T CA 1.829 63.929 62.100 -0.001 0.000 1.140 57 T CB -0.263 68.658 68.868 0.089 0.000 0.864 57 T HN 0.721 nan 8.240 nan 0.000 0.455 58 Y N -0.723 119.492 120.300 -0.142 0.000 2.423 58 Y HA 0.555 5.109 4.550 0.006 0.000 0.257 58 Y C 0.408 176.173 175.900 -0.225 0.000 1.087 58 Y CA -1.027 56.982 58.100 -0.150 0.000 1.258 58 Y CB 0.362 38.775 38.460 -0.078 0.000 1.237 58 Y HN -0.126 nan 8.280 nan 0.000 0.517 59 K N 1.511 121.547 120.400 -0.606 0.000 2.118 59 K HA 0.305 4.630 4.320 0.008 0.000 0.254 59 K C -0.804 175.538 176.600 -0.430 0.000 0.961 59 K CA -0.829 55.166 56.287 -0.487 0.000 0.876 59 K CB 1.143 33.342 32.500 -0.502 0.000 1.077 59 K HN 0.177 nan 8.250 nan 0.000 0.440 60 H N 0.896 119.878 119.070 -0.146 0.000 2.488 60 H HA 0.195 4.756 4.556 0.008 0.000 0.347 60 H C 0.169 175.470 175.328 -0.045 0.000 1.174 60 H CA -0.235 55.683 56.048 -0.216 0.000 1.307 60 H CB 0.671 30.220 29.762 -0.355 0.000 1.517 60 H HN 0.666 nan 8.280 nan 0.000 0.554 61 F N -1.373 118.622 119.950 0.076 0.000 2.884 61 F HA -0.223 4.308 4.527 0.006 0.000 0.294 61 F C 0.099 175.887 175.800 -0.019 0.000 0.723 61 F CA 0.044 58.070 58.000 0.043 0.000 1.294 61 F CB -1.691 37.367 39.000 0.095 0.000 1.551 61 F HN 0.352 nan 8.300 nan 0.000 0.363 62 I N 1.170 121.762 120.570 0.037 0.000 2.304 62 I HA 0.110 4.285 4.170 0.008 0.000 0.291 62 I C 1.435 177.526 176.117 -0.044 0.000 1.018 62 I CA -0.294 60.987 61.300 -0.032 0.000 1.260 62 I CB 1.453 39.382 38.000 -0.119 0.000 1.390 62 I HN 0.089 nan 8.210 nan 0.000 0.475 63 K N 4.206 124.587 120.400 -0.032 0.000 2.044 63 K HA -0.008 4.317 4.320 0.008 0.000 0.204 63 K C 0.438 177.000 176.600 -0.063 0.000 1.049 63 K CA 1.033 57.297 56.287 -0.038 0.000 0.945 63 K CB 0.357 32.840 32.500 -0.027 0.000 0.724 63 K HN 0.794 nan 8.250 nan 0.000 0.440 64 S N -1.660 113.992 115.700 -0.081 0.000 2.587 64 S HA 0.337 4.812 4.470 0.008 0.000 0.269 64 S C -1.374 173.146 174.600 -0.132 0.000 1.154 64 S CA -1.186 56.954 58.200 -0.099 0.000 0.824 64 S CB 1.698 64.850 63.200 -0.081 0.000 1.118 64 S HN 0.207 nan 8.310 nan 0.000 0.462 65 C N 2.671 121.876 119.300 -0.157 0.000 2.481 65 C HA 0.900 5.365 4.460 0.008 0.000 0.324 65 C C -0.434 174.436 174.990 -0.199 0.000 1.170 65 C CA 0.266 59.160 59.018 -0.207 0.000 1.361 65 C CB 0.489 28.066 27.740 -0.272 0.000 1.977 65 C HN 1.260 nan 8.230 nan 0.000 0.459 66 S N 5.065 120.650 115.700 -0.192 0.000 2.526 66 S HA 0.895 5.370 4.470 0.008 0.000 0.293 66 S C -0.422 174.057 174.600 -0.201 0.000 1.092 66 S CA -0.407 57.690 58.200 -0.171 0.000 0.980 66 S CB 1.352 64.487 63.200 -0.108 0.000 1.048 66 S HN 1.635 nan 8.310 nan 0.000 0.483 67 V N -1.136 118.644 119.914 -0.224 0.000 3.139 67 V HA 0.641 4.766 4.120 0.008 0.000 0.310 67 V C -0.183 175.875 176.094 -0.060 0.000 1.260 67 V CA -1.385 60.775 62.300 -0.233 0.000 1.064 67 V CB 0.579 31.978 31.823 -0.707 0.000 1.160 67 V HN 0.934 nan 8.190 nan 0.000 0.470 68 E N 0.921 121.173 120.200 0.086 0.000 2.413 68 E HA 0.294 4.649 4.350 0.008 0.000 0.263 68 E C 0.511 177.201 176.600 0.151 0.000 1.015 68 E CA 0.679 57.169 56.400 0.151 0.000 0.916 68 E CB 0.648 30.485 29.700 0.229 0.000 0.947 68 E HN 0.925 nan 8.360 nan 0.000 0.440 69 Q N 0.848 120.705 119.800 0.094 0.000 2.386 69 Q HA 0.162 4.507 4.340 0.008 0.000 0.282 69 Q C 0.758 176.824 176.000 0.110 0.000 1.050 69 Q CA 0.568 56.420 55.803 0.082 0.000 0.918 69 Q CB -0.819 27.948 28.738 0.050 0.000 1.266 69 Q HN 0.866 nan 8.270 nan 0.000 0.423 70 N N -0.228 118.532 118.700 0.100 0.000 2.688 70 N HA -0.065 4.680 4.740 0.008 0.000 0.258 70 N C -0.215 175.372 175.510 0.128 0.000 1.016 70 N CA 0.796 53.901 53.050 0.092 0.000 0.747 70 N CB -2.190 36.327 38.487 0.051 0.000 0.895 70 N HN 1.633 nan 8.380 nan 0.000 0.543 71 F N 0.844 120.804 119.950 0.017 0.000 2.541 71 F HA 0.392 4.923 4.527 0.008 0.000 0.378 71 F C 0.560 176.375 175.800 0.026 0.000 1.068 71 F CA -0.352 57.664 58.000 0.027 0.000 1.199 71 F CB 0.538 39.559 39.000 0.035 0.000 1.091 71 F HN 0.502 nan 8.300 nan 0.000 0.555 72 E N 7.345 127.199 120.200 -0.576 0.000 2.102 72 E HA 0.207 4.562 4.350 0.008 0.000 0.263 72 E C -0.430 175.642 176.600 -0.881 0.000 0.894 72 E CA -0.545 55.513 56.400 -0.569 0.000 0.746 72 E CB 1.386 30.932 29.700 -0.257 0.000 1.129 72 E HN 0.663 nan 8.360 nan 0.000 0.416 73 M N 5.293 124.355 119.600 -0.896 0.000 2.194 73 M HA 0.181 4.666 4.480 0.008 0.000 0.347 73 M C -0.453 175.683 176.300 -0.274 0.000 1.439 73 M CA 0.326 55.254 55.300 -0.620 0.000 1.131 73 M CB -0.019 32.444 32.600 -0.229 0.000 1.733 73 M HN 0.604 nan 8.290 nan 0.000 0.467 74 R N 3.231 123.606 120.500 -0.207 0.000 2.716 74 R HA 0.612 4.957 4.340 0.008 0.000 0.271 74 R C -1.112 175.120 176.300 -0.114 0.000 1.028 74 R CA -1.134 54.892 56.100 -0.124 0.000 0.883 74 R CB 0.810 31.048 30.300 -0.103 0.000 1.250 74 R HN 0.458 nan 8.270 nan 0.000 0.465 75 V N 0.050 119.915 119.914 -0.080 0.000 2.740 75 V HA 0.510 4.635 4.120 0.008 0.000 0.303 75 V C 1.049 177.113 176.094 -0.051 0.000 1.054 75 V CA 1.402 63.657 62.300 -0.075 0.000 1.106 75 V CB 0.358 32.160 31.823 -0.036 0.000 0.957 75 V HN 1.246 nan 8.190 nan 0.000 0.486 76 G N 2.526 111.299 108.800 -0.045 0.000 2.254 76 G HA2 -0.248 3.717 3.960 0.008 0.000 0.225 76 G HA3 -0.248 3.717 3.960 0.008 0.000 0.225 76 G C 0.753 175.667 174.900 0.023 0.000 1.003 76 G CA 0.389 45.489 45.100 -0.001 0.000 0.622 76 G HN 2.178 nan 8.290 nan 0.000 0.507 77 C N 1.946 121.249 119.300 0.005 0.000 2.700 77 C HA 0.797 5.262 4.460 0.008 0.000 0.397 77 C C 1.011 176.112 174.990 0.185 0.000 1.301 77 C CA 0.530 59.618 59.018 0.117 0.000 2.219 77 C CB 0.447 28.313 27.740 0.210 0.000 2.699 77 C HN 1.401 nan 8.230 nan 0.000 0.669 78 T N 0.056 114.794 114.554 0.305 0.000 2.924 78 T HA 0.817 5.172 4.350 0.008 0.000 0.291 78 T C -0.719 174.185 174.700 0.340 0.000 1.045 78 T CA -0.855 61.457 62.100 0.353 0.000 1.015 78 T CB 1.394 70.382 68.868 0.199 0.000 1.103 78 T HN 1.159 nan 8.240 nan 0.000 0.496 79 R N 0.323 120.937 120.500 0.190 0.000 2.744 79 R HA 0.734 5.079 4.340 0.008 0.000 0.279 79 R C -1.919 174.315 176.300 -0.109 0.000 0.977 79 R CA -0.867 55.161 56.100 -0.119 0.000 0.906 79 R CB 1.342 31.308 30.300 -0.557 0.000 1.197 79 R HN 0.412 nan 8.270 nan 0.000 0.463 80 D N 1.741 122.063 120.400 -0.129 0.000 2.349 80 D HA 0.280 4.925 4.640 0.008 0.000 0.232 80 D C -0.882 175.330 176.300 -0.147 0.000 1.071 80 D CA -0.370 53.568 54.000 -0.103 0.000 0.832 80 D CB 2.065 42.824 40.800 -0.069 0.000 1.086 80 D HN 0.294 nan 8.370 nan 0.000 0.504 81 V N 4.554 124.381 119.914 -0.145 0.000 2.333 81 V HA 0.266 4.391 4.120 0.008 0.000 0.274 81 V C 0.174 176.206 176.094 -0.104 0.000 1.028 81 V CA -0.828 61.377 62.300 -0.158 0.000 0.851 81 V CB 1.086 32.789 31.823 -0.201 0.000 1.000 81 V HN 0.393 nan 8.190 nan 0.000 0.456 82 I N 6.708 127.222 120.570 -0.093 0.000 2.322 82 I HA 0.259 4.434 4.170 0.008 0.000 0.292 82 I C 0.273 176.361 176.117 -0.048 0.000 1.060 82 I CA 0.111 61.372 61.300 -0.065 0.000 1.309 82 I CB 1.075 39.041 38.000 -0.057 0.000 1.415 82 I HN 0.488 nan 8.210 nan 0.000 0.492 83 V N 5.603 125.497 119.914 -0.034 0.000 2.630 83 V HA 0.543 4.668 4.120 0.008 0.000 0.305 83 V C 0.098 176.203 176.094 0.017 0.000 1.046 83 V CA -0.457 61.846 62.300 0.006 0.000 0.934 83 V CB 2.608 34.441 31.823 0.016 0.000 1.003 83 V HN 0.508 nan 8.190 nan 0.000 0.451 84 I N 3.633 124.254 120.570 0.084 0.000 3.974 84 I HA 0.204 4.379 4.170 0.008 0.000 0.334 84 I C 1.893 178.082 176.117 0.121 0.000 1.437 84 I CA 1.200 62.559 61.300 0.098 0.000 1.113 84 I CB 0.470 38.548 38.000 0.130 0.000 1.063 84 I HN 0.925 nan 8.210 nan 0.000 0.400 85 S N -1.369 114.343 115.700 0.020 0.000 2.528 85 S HA 0.270 4.745 4.470 0.008 0.000 0.219 85 S C 1.193 175.650 174.600 -0.239 0.000 0.985 85 S CA 0.004 58.059 58.200 -0.242 0.000 0.914 85 S CB -0.219 62.719 63.200 -0.436 0.000 0.776 85 S HN 0.302 nan 8.310 nan 0.000 0.526 86 G N 0.878 109.591 108.800 -0.145 0.000 2.371 86 G HA2 0.593 4.558 3.960 0.008 0.000 0.326 86 G HA3 0.593 4.558 3.960 0.008 0.000 0.326 86 G C 0.085 174.938 174.900 -0.078 0.000 1.127 86 G CA -0.606 44.414 45.100 -0.135 0.000 0.885 86 G HN 0.154 nan 8.290 nan 0.000 0.477 87 L N 1.931 123.112 121.223 -0.070 0.000 2.270 87 L HA 0.263 4.608 4.340 0.008 0.000 0.210 87 L C -0.950 175.899 176.870 -0.036 0.000 1.104 87 L CA 0.500 55.316 54.840 -0.040 0.000 0.804 87 L CB -0.874 41.166 42.059 -0.033 0.000 0.937 87 L HN 0.297 nan 8.230 nan 0.000 0.450 88 P HA 0.210 nan 4.420 nan 0.000 0.252 88 P C -0.573 176.697 177.300 -0.050 0.000 1.727 88 P CA -0.079 62.995 63.100 -0.044 0.000 1.134 88 P CB 0.128 31.798 31.700 -0.049 0.000 1.876 89 A N 3.810 126.607 122.820 -0.039 0.000 2.615 89 A HA -0.085 4.240 4.320 0.008 0.000 0.240 89 A C 0.683 178.234 177.584 -0.055 0.000 1.003 89 A CA 0.405 52.418 52.037 -0.040 0.000 0.778 89 A CB -0.314 18.669 19.000 -0.029 0.000 0.907 89 A HN 0.598 nan 8.150 nan 0.000 0.507 90 N N 1.267 119.925 118.700 -0.069 0.000 2.430 90 N HA 0.561 5.306 4.740 0.008 0.000 0.298 90 N C -0.412 175.055 175.510 -0.072 0.000 1.130 90 N CA -0.285 52.715 53.050 -0.085 0.000 0.894 90 N CB 1.707 40.114 38.487 -0.132 0.000 1.209 90 N HN 0.649 nan 8.380 nan 0.000 0.503 91 T N -1.743 112.770 114.554 -0.068 0.000 2.855 91 T HA 0.348 4.703 4.350 0.008 0.000 0.281 91 T C -0.840 173.830 174.700 -0.050 0.000 1.007 91 T CA -0.588 61.478 62.100 -0.058 0.000 1.009 91 T CB 1.209 70.048 68.868 -0.049 0.000 0.983 91 T HN 0.463 nan 8.240 nan 0.000 0.455 92 S N 2.618 118.292 115.700 -0.043 0.000 2.519 92 S HA 0.578 5.053 4.470 0.008 0.000 0.309 92 S C -0.493 174.104 174.600 -0.004 0.000 1.100 92 S CA -0.583 57.608 58.200 -0.015 0.000 1.059 92 S CB 0.951 64.143 63.200 -0.015 0.000 1.008 92 S HN 0.869 nan 8.310 nan 0.000 0.478 93 T N 5.103 119.678 114.554 0.035 0.000 2.744 93 T HA 0.426 4.781 4.350 0.008 0.000 0.291 93 T C -0.625 174.150 174.700 0.126 0.000 0.957 93 T CA -0.530 61.605 62.100 0.058 0.000 1.002 93 T CB 0.720 69.625 68.868 0.061 0.000 0.919 93 T HN 0.662 nan 8.240 nan 0.000 0.468 94 E N 2.054 122.345 120.200 0.153 0.000 2.266 94 E HA 0.459 4.814 4.350 0.008 0.000 0.268 94 E C -0.493 176.364 176.600 0.429 0.000 0.879 94 E CA -1.016 55.567 56.400 0.305 0.000 0.762 94 E CB 2.412 32.238 29.700 0.210 0.000 1.199 94 E HN 0.292 nan 8.360 nan 0.000 0.422 95 R N 3.390 124.158 120.500 0.448 0.000 2.445 95 R HA 0.333 4.678 4.340 0.008 0.000 0.308 95 R C -0.832 175.633 176.300 0.274 0.000 0.961 95 R CA -0.637 55.659 56.100 0.326 0.000 0.862 95 R CB 1.045 31.468 30.300 0.205 0.000 1.144 95 R HN 0.583 nan 8.270 nan 0.000 0.447 96 L N 5.115 126.265 121.223 -0.122 0.000 2.456 96 L HA 0.050 4.395 4.340 0.008 0.000 0.277 96 L C 0.103 176.927 176.870 -0.077 0.000 1.124 96 L CA 0.212 54.829 54.840 -0.372 0.000 0.880 96 L CB 0.785 42.301 42.059 -0.906 0.000 1.192 96 L HN 0.760 nan 8.230 nan 0.000 0.463 97 D N 4.683 125.112 120.400 0.047 0.000 2.262 97 D HA 0.220 4.865 4.640 0.008 0.000 0.212 97 D C 0.175 176.498 176.300 0.037 0.000 0.964 97 D CA 1.060 55.094 54.000 0.058 0.000 0.875 97 D CB 0.740 41.596 40.800 0.094 0.000 0.996 97 D HN 0.374 nan 8.370 nan 0.000 0.497 98 I N 0.471 121.068 120.570 0.044 0.000 2.656 98 I HA 0.296 4.471 4.170 0.008 0.000 0.292 98 I C -1.515 174.634 176.117 0.053 0.000 1.144 98 I CA -0.857 60.468 61.300 0.041 0.000 1.038 98 I CB 3.139 41.162 38.000 0.039 0.000 1.244 98 I HN -0.287 nan 8.210 nan 0.000 0.420 99 L N 5.681 126.935 121.223 0.052 0.000 2.541 99 L HA 0.556 4.900 4.340 0.008 0.000 0.266 99 L C -1.724 175.206 176.870 0.101 0.000 0.966 99 L CA 0.022 54.931 54.840 0.114 0.000 0.871 99 L CB 1.515 43.622 42.059 0.080 0.000 1.232 99 L HN 0.489 nan 8.230 nan 0.000 0.408 100 D N 2.925 123.386 120.400 0.102 0.000 2.440 100 D HA 0.262 4.907 4.640 0.008 0.000 0.252 100 D C 0.042 176.316 176.300 -0.044 0.000 1.180 100 D CA -0.165 53.833 54.000 -0.003 0.000 0.894 100 D CB 1.407 42.147 40.800 -0.099 0.000 1.111 100 D HN 0.527 nan 8.370 nan 0.000 0.544 101 D N 2.032 122.480 120.400 0.080 0.000 2.224 101 D HA -0.110 4.535 4.640 0.008 0.000 0.205 101 D C 1.327 177.511 176.300 -0.194 0.000 0.965 101 D CA 0.698 54.758 54.000 0.101 0.000 0.852 101 D CB 0.642 41.604 40.800 0.269 0.000 0.947 101 D HN 0.479 nan 8.370 nan 0.000 0.494 102 E N 0.619 120.731 120.200 -0.148 0.000 2.072 102 E HA -0.053 4.302 4.350 0.008 0.000 0.191 102 E C 1.776 178.221 176.600 -0.258 0.000 0.985 102 E CA 0.717 57.019 56.400 -0.163 0.000 0.801 102 E CB -0.096 29.549 29.700 -0.092 0.000 0.750 102 E HN 0.324 nan 8.360 nan 0.000 0.452 103 R N 0.138 120.454 120.500 -0.305 0.000 2.362 103 R HA 0.253 4.598 4.340 0.008 0.000 0.227 103 R C -0.144 175.807 176.300 -0.583 0.000 0.905 103 R CA -0.214 55.687 56.100 -0.331 0.000 1.067 103 R CB 0.531 30.729 30.300 -0.170 0.000 1.078 103 R HN 0.042 nan 8.270 nan 0.000 0.516 104 R N 0.506 120.425 120.500 -0.969 0.000 3.209 104 R HA -0.111 4.234 4.340 0.008 0.000 0.252 104 R C -1.156 174.470 176.300 -1.124 0.000 0.958 104 R CA 0.329 55.375 56.100 -1.757 0.000 0.651 104 R CB -1.949 27.571 30.300 -1.300 0.000 1.142 104 R HN -0.045 nan 8.270 nan 0.000 0.441 105 V N -0.230 119.234 119.914 -0.751 0.000 2.638 105 V HA 0.637 4.762 4.120 0.008 0.000 0.306 105 V C 0.273 176.412 176.094 0.074 0.000 1.052 105 V CA -0.527 61.549 62.300 -0.373 0.000 0.885 105 V CB 2.216 33.567 31.823 -0.786 0.000 0.999 105 V HN 0.347 nan 8.190 nan 0.000 0.424 106 T N 2.282 116.962 114.554 0.209 0.000 2.864 106 T HA 0.907 5.262 4.350 0.008 0.000 0.299 106 T C -0.440 174.385 174.700 0.208 0.000 1.166 106 T CA 0.155 62.401 62.100 0.243 0.000 1.007 106 T CB 2.036 71.084 68.868 0.299 0.000 1.219 106 T HN 1.314 nan 8.240 nan 0.000 0.506 107 G N 1.415 110.357 108.800 0.236 0.000 2.632 107 G HA2 0.639 4.604 3.960 0.008 0.000 0.292 107 G HA3 0.639 4.604 3.960 0.008 0.000 0.292 107 G C -1.799 173.318 174.900 0.361 0.000 1.465 107 G CA -0.620 44.649 45.100 0.281 0.000 0.824 107 G HN 0.938 nan 8.290 nan 0.000 0.509 108 F N -0.835 119.255 119.950 0.235 0.000 2.643 108 F HA 0.898 5.430 4.527 0.009 0.000 0.314 108 F C -0.503 175.446 175.800 0.248 0.000 1.096 108 F CA -1.243 56.914 58.000 0.262 0.000 0.953 108 F CB 1.769 41.023 39.000 0.424 0.000 1.345 108 F HN 0.486 nan 8.300 nan 0.000 0.468 109 S N 1.523 117.396 115.700 0.288 0.000 2.536 109 S HA 0.623 5.098 4.470 0.008 0.000 0.298 109 S C -0.698 174.128 174.600 0.377 0.000 1.083 109 S CA -0.736 57.570 58.200 0.177 0.000 0.995 109 S CB 1.643 64.929 63.200 0.144 0.000 1.058 109 S HN 0.588 nan 8.310 nan 0.000 0.488 110 I N 3.584 124.353 120.570 0.332 0.000 2.379 110 I HA 0.216 4.391 4.170 0.008 0.000 0.290 110 I C 1.034 177.275 176.117 0.206 0.000 1.063 110 I CA 0.024 61.507 61.300 0.305 0.000 1.351 110 I CB 0.487 38.650 38.000 0.271 0.000 1.410 110 I HN 0.712 nan 8.210 nan 0.000 0.505 111 I N 2.457 123.135 120.570 0.180 0.000 4.070 111 I HA 0.544 4.719 4.170 0.008 0.000 0.328 111 I C 0.700 176.878 176.117 0.102 0.000 1.298 111 I CA -0.101 61.279 61.300 0.133 0.000 1.173 111 I CB 0.541 38.619 38.000 0.129 0.000 1.051 111 I HN 0.527 nan 8.210 nan 0.000 0.409 112 G N -0.060 108.798 108.800 0.097 0.000 2.646 112 G HA2 0.571 4.536 3.960 0.008 0.000 0.291 112 G HA3 0.571 4.536 3.960 0.008 0.000 0.291 112 G C -0.542 174.389 174.900 0.051 0.000 1.445 112 G CA -0.168 44.971 45.100 0.066 0.000 0.814 112 G HN 0.639 nan 8.290 nan 0.000 0.495 113 G N 0.114 108.930 108.800 0.026 0.000 2.500 113 G HA2 0.169 4.134 3.960 0.008 0.000 0.209 113 G HA3 0.169 4.134 3.960 0.008 0.000 0.209 113 G C 0.902 175.789 174.900 -0.022 0.000 1.283 113 G CA 1.022 46.120 45.100 -0.003 0.000 0.960 113 G HN 1.686 nan 8.290 nan 0.000 0.528 114 E N -1.305 118.845 120.200 -0.082 0.000 2.110 114 E HA -0.116 4.239 4.350 0.008 0.000 0.193 114 E C 1.402 177.904 176.600 -0.163 0.000 0.988 114 E CA 1.899 58.198 56.400 -0.168 0.000 0.804 114 E CB -0.119 29.402 29.700 -0.298 0.000 0.745 114 E HN 0.521 nan 8.360 nan 0.000 0.458 115 H N -0.259 118.806 119.070 -0.008 0.000 2.487 115 H HA 0.272 4.835 4.556 0.011 0.000 0.290 115 H C 1.160 176.507 175.328 0.032 0.000 1.081 115 H CA 0.180 56.229 56.048 0.001 0.000 1.116 115 H CB 0.572 30.320 29.762 -0.024 0.000 1.560 115 H HN 0.150 nan 8.280 nan 0.000 0.548 116 R N 0.969 121.548 120.500 0.131 0.000 2.117 116 R HA -0.084 4.260 4.340 0.008 0.000 0.243 116 R C 1.510 177.874 176.300 0.107 0.000 1.143 116 R CA 1.232 57.398 56.100 0.110 0.000 0.968 116 R CB -0.935 29.410 30.300 0.074 0.000 0.863 116 R HN 0.320 nan 8.270 nan 0.000 0.444 117 L N 0.825 122.110 121.223 0.103 0.000 2.362 117 L HA -0.068 4.277 4.340 0.008 0.000 0.219 117 L C 1.949 178.871 176.870 0.086 0.000 1.134 117 L CA 1.621 56.512 54.840 0.085 0.000 0.807 117 L CB -0.773 41.330 42.059 0.074 0.000 0.927 117 L HN 0.507 nan 8.230 nan 0.000 0.447 118 T N -4.040 110.577 114.554 0.105 0.000 3.035 118 T HA -0.132 4.223 4.350 0.008 0.000 0.268 118 T C 0.877 175.640 174.700 0.106 0.000 1.109 118 T CA 0.588 62.743 62.100 0.092 0.000 1.119 118 T CB -0.586 68.322 68.868 0.066 0.000 0.900 118 T HN 0.408 nan 8.240 nan 0.000 0.503 119 N N 0.430 119.196 118.700 0.110 0.000 2.714 119 N HA -0.216 4.529 4.740 0.008 0.000 0.252 119 N C -0.801 174.768 175.510 0.099 0.000 1.014 119 N CA 0.129 53.236 53.050 0.095 0.000 0.735 119 N CB -1.715 36.806 38.487 0.058 0.000 0.924 119 N HN 0.670 nan 8.380 nan 0.000 0.540 120 Y N 1.613 121.917 120.300 0.006 0.000 2.442 120 Y HA 0.188 4.741 4.550 0.006 0.000 0.330 120 Y C 0.417 176.269 175.900 -0.081 0.000 1.129 120 Y CA 0.380 58.461 58.100 -0.032 0.000 1.365 120 Y CB 0.605 39.042 38.460 -0.039 0.000 1.233 120 Y HN 0.040 nan 8.280 nan 0.000 0.529 121 K N 4.548 124.676 120.400 -0.453 0.000 2.513 121 K HA 0.520 4.845 4.320 0.008 0.000 0.251 121 K C -1.748 174.547 176.600 -0.510 0.000 0.939 121 K CA -0.603 55.472 56.287 -0.353 0.000 0.793 121 K CB 1.727 34.151 32.500 -0.126 0.000 1.241 121 K HN 0.640 nan 8.250 nan 0.000 0.431 122 S N 2.513 117.942 115.700 -0.450 0.000 2.570 122 S HA 0.705 5.180 4.470 0.008 0.000 0.286 122 S C -1.628 173.002 174.600 0.051 0.000 1.099 122 S CA -0.537 57.547 58.200 -0.193 0.000 0.913 122 S CB 1.747 64.833 63.200 -0.190 0.000 1.085 122 S HN 0.305 nan 8.310 nan 0.000 0.480 123 V N 2.798 122.855 119.914 0.239 0.000 2.709 123 V HA 0.605 4.730 4.120 0.008 0.000 0.308 123 V C -0.540 175.781 176.094 0.379 0.000 1.062 123 V CA -0.567 61.873 62.300 0.233 0.000 0.901 123 V CB 2.149 34.014 31.823 0.071 0.000 1.003 123 V HN 0.979 nan 8.190 nan 0.000 0.425 124 T N 3.003 117.753 114.554 0.326 0.000 2.824 124 T HA 0.690 5.045 4.350 0.008 0.000 0.282 124 T C -0.151 174.703 174.700 0.256 0.000 0.993 124 T CA -0.517 61.798 62.100 0.358 0.000 0.967 124 T CB 1.618 70.682 68.868 0.328 0.000 0.960 124 T HN 0.917 nan 8.240 nan 0.000 0.441 125 T N -0.447 114.277 114.554 0.283 0.000 2.893 125 T HA 0.773 5.128 4.350 0.008 0.000 0.291 125 T C -0.722 173.914 174.700 -0.107 0.000 1.028 125 T CA -0.773 61.341 62.100 0.023 0.000 0.995 125 T CB 1.382 70.305 68.868 0.091 0.000 1.051 125 T HN 0.303 nan 8.240 nan 0.000 0.470 126 V N 3.347 123.030 119.914 -0.385 0.000 2.495 126 V HA 0.500 4.625 4.120 0.008 0.000 0.298 126 V C -0.673 175.091 176.094 -0.550 0.000 1.031 126 V CA -0.767 61.379 62.300 -0.256 0.000 0.871 126 V CB 1.335 33.159 31.823 0.002 0.000 0.988 126 V HN 0.938 nan 8.190 nan 0.000 0.432 127 H N 3.846 122.912 119.070 -0.007 0.000 2.589 127 H HA 0.463 5.025 4.556 0.009 0.000 0.351 127 H C -0.408 174.824 175.328 -0.160 0.000 1.074 127 H CA -0.697 55.287 56.048 -0.106 0.000 1.203 127 H CB 2.367 32.102 29.762 -0.045 0.000 1.558 127 H HN 0.561 nan 8.280 nan 0.000 0.522 128 R N 2.825 123.192 120.500 -0.222 0.000 2.308 128 R HA 0.347 4.692 4.340 0.008 0.000 0.305 128 R C -1.319 174.612 176.300 -0.616 0.000 1.053 128 R CA -0.284 55.643 56.100 -0.287 0.000 0.957 128 R CB 0.433 30.593 30.300 -0.234 0.000 1.022 128 R HN 0.280 nan 8.270 nan 0.000 0.461 129 F N 1.720 121.326 119.950 -0.573 0.000 2.532 129 F HA 0.350 4.882 4.527 0.009 0.000 0.321 129 F C -0.210 175.075 175.800 -0.858 0.000 1.089 129 F CA -0.595 56.851 58.000 -0.924 0.000 0.926 129 F CB 2.288 40.228 39.000 -1.766 0.000 1.168 129 F HN 0.513 nan 8.300 nan 0.000 0.459 130 E N 3.340 123.304 120.200 -0.393 0.000 2.274 130 E HA 0.338 4.693 4.350 0.008 0.000 0.269 130 E C -1.610 175.024 176.600 0.057 0.000 0.891 130 E CA -0.765 55.563 56.400 -0.119 0.000 0.784 130 E CB 1.526 31.190 29.700 -0.062 0.000 1.225 130 E HN 0.600 nan 8.360 nan 0.000 0.412 131 K N 4.490 125.066 120.400 0.292 0.000 2.652 131 K HA 0.178 4.503 4.320 0.008 0.000 0.249 131 K C -0.703 176.046 176.600 0.248 0.000 0.986 131 K CA -0.227 56.236 56.287 0.294 0.000 0.867 131 K CB 0.853 33.607 32.500 0.423 0.000 1.201 131 K HN 0.740 nan 8.250 nan 0.000 0.450 132 E N 2.650 122.941 120.200 0.152 0.000 3.547 132 E HA -0.259 4.096 4.350 0.008 0.000 0.309 132 E C -0.472 176.193 176.600 0.108 0.000 0.855 132 E CA 0.736 57.203 56.400 0.112 0.000 1.122 132 E CB -0.900 28.862 29.700 0.103 0.000 1.569 132 E HN 0.952 nan 8.360 nan 0.000 0.429 133 N N -1.488 117.286 118.700 0.122 0.000 2.947 133 N HA -0.118 4.627 4.740 0.008 0.000 0.185 133 N C -0.434 175.163 175.510 0.145 0.000 1.026 133 N CA 1.600 54.715 53.050 0.108 0.000 1.028 133 N CB -0.534 38.000 38.487 0.078 0.000 0.985 133 N HN 0.274 nan 8.380 nan 0.000 0.559 134 R N 0.463 121.092 120.500 0.216 0.000 2.457 134 R HA 0.693 5.038 4.340 0.008 0.000 0.284 134 R C -0.139 176.397 176.300 0.393 0.000 1.024 134 R CA -0.342 55.919 56.100 0.269 0.000 1.025 134 R CB 1.432 31.895 30.300 0.273 0.000 1.063 134 R HN 0.104 nan 8.270 nan 0.000 0.493 135 I N 1.995 122.776 120.570 0.352 0.000 2.465 135 I HA 0.469 4.644 4.170 0.008 0.000 0.291 135 I C -0.777 175.595 176.117 0.425 0.000 1.014 135 I CA -0.398 61.069 61.300 0.278 0.000 1.093 135 I CB 1.134 39.210 38.000 0.127 0.000 1.267 135 I HN 0.713 nan 8.210 nan 0.000 0.431 136 W N 3.938 125.313 121.300 0.125 0.000 3.018 136 W HA 0.794 5.457 4.660 0.006 0.000 0.382 136 W C -1.809 174.796 176.519 0.142 0.000 1.161 136 W CA -0.706 56.693 57.345 0.091 0.000 1.144 136 W CB 0.947 30.415 29.460 0.013 0.000 1.499 136 W HN 0.181 nan 8.180 nan 0.000 0.596 137 T N 1.627 116.328 114.554 0.246 0.000 2.886 137 T HA 0.581 4.936 4.350 0.008 0.000 0.292 137 T C -1.431 173.430 174.700 0.268 0.000 1.012 137 T CA -0.539 61.671 62.100 0.183 0.000 0.982 137 T CB 1.781 70.733 68.868 0.140 0.000 1.018 137 T HN 0.414 nan 8.240 nan 0.000 0.451 138 V N 3.091 123.202 119.914 0.329 0.000 2.495 138 V HA 0.544 4.669 4.120 0.008 0.000 0.298 138 V C -0.324 175.954 176.094 0.308 0.000 1.031 138 V CA -0.754 61.725 62.300 0.298 0.000 0.871 138 V CB 1.985 33.999 31.823 0.319 0.000 0.988 138 V HN 0.719 nan 8.190 nan 0.000 0.432 139 V N 6.145 126.196 119.914 0.229 0.000 2.427 139 V HA 0.492 4.617 4.120 0.008 0.000 0.286 139 V C -0.195 176.030 176.094 0.218 0.000 1.034 139 V CA -0.497 61.937 62.300 0.223 0.000 0.893 139 V CB 1.578 33.497 31.823 0.160 0.000 0.982 139 V HN 0.608 nan 8.190 nan 0.000 0.452 140 L N 4.485 125.854 121.223 0.243 0.000 2.307 140 L HA 0.664 5.009 4.340 0.008 0.000 0.284 140 L C -0.156 176.783 176.870 0.116 0.000 1.023 140 L CA -0.266 54.618 54.840 0.074 0.000 0.810 140 L CB 1.778 43.766 42.059 -0.120 0.000 1.231 140 L HN 0.699 nan 8.230 nan 0.000 0.423 141 E N 2.511 122.789 120.200 0.131 0.000 2.246 141 E HA 0.512 4.867 4.350 0.008 0.000 0.266 141 E C -1.244 175.533 176.600 0.294 0.000 0.880 141 E CA -0.436 56.138 56.400 0.289 0.000 0.762 141 E CB 1.865 31.764 29.700 0.330 0.000 1.180 141 E HN 0.640 nan 8.360 nan 0.000 0.416 142 S N 2.896 118.840 115.700 0.407 0.000 2.634 142 S HA 0.762 5.237 4.470 0.008 0.000 0.296 142 S C -0.979 173.805 174.600 0.307 0.000 1.104 142 S CA -0.713 57.697 58.200 0.350 0.000 0.920 142 S CB 1.086 64.598 63.200 0.519 0.000 1.111 142 S HN 0.568 nan 8.310 nan 0.000 0.493 143 Y N -1.712 118.570 120.300 -0.031 0.000 2.625 143 Y HA 0.843 5.399 4.550 0.008 0.000 0.338 143 Y C -1.471 174.015 175.900 -0.689 0.000 1.123 143 Y CA -1.488 56.356 58.100 -0.425 0.000 1.046 143 Y CB 0.970 39.077 38.460 -0.588 0.000 1.299 143 Y HN 0.728 nan 8.280 nan 0.000 0.464 144 V N 3.164 122.663 119.914 -0.693 0.000 2.656 144 V HA 0.901 5.026 4.120 0.008 0.000 0.307 144 V C -1.307 174.646 176.094 -0.234 0.000 1.051 144 V CA -0.488 61.470 62.300 -0.571 0.000 0.893 144 V CB 1.604 32.947 31.823 -0.800 0.000 0.999 144 V HN 1.197 nan 8.190 nan 0.000 0.426 145 V N 2.393 122.283 119.914 -0.040 0.000 3.049 145 V HA 0.676 4.801 4.120 0.008 0.000 0.309 145 V C -0.897 175.220 176.094 0.037 0.000 1.148 145 V CA -1.065 61.269 62.300 0.057 0.000 0.990 145 V CB 1.947 33.888 31.823 0.197 0.000 1.039 145 V HN 0.746 nan 8.190 nan 0.000 0.430 146 D N 2.932 123.358 120.400 0.044 0.000 2.414 146 D HA 0.327 4.972 4.640 0.008 0.000 0.242 146 D C 0.175 176.500 176.300 0.042 0.000 1.129 146 D CA 0.065 54.086 54.000 0.035 0.000 0.885 146 D CB 0.650 41.472 40.800 0.036 0.000 1.198 146 D HN 0.409 nan 8.370 nan 0.000 0.437 147 M N 2.507 122.127 119.600 0.033 0.000 2.241 147 M HA 0.234 4.719 4.480 0.008 0.000 0.335 147 M C -1.734 174.583 176.300 0.028 0.000 1.122 147 M CA -1.495 53.825 55.300 0.033 0.000 1.164 147 M CB 0.119 32.736 32.600 0.028 0.000 1.459 147 M HN 0.210 nan 8.290 nan 0.000 0.461 155 D N 1.487 121.889 120.400 0.004 0.000 2.374 155 D HA 0.260 4.905 4.640 0.008 0.000 0.240 155 D C 0.697 177.004 176.300 0.011 0.000 1.229 155 D CA 0.486 54.492 54.000 0.011 0.000 0.895 155 D CB 1.037 41.850 40.800 0.022 0.000 1.046 155 D HN 0.211 nan 8.370 nan 0.000 0.498 156 T N 0.852 115.404 114.554 -0.004 0.000 3.176 156 T HA 0.219 4.574 4.350 0.008 0.000 0.263 156 T C 1.375 176.117 174.700 0.069 0.000 1.021 156 T CA -0.334 61.770 62.100 0.007 0.000 0.905 156 T CB 0.089 68.913 68.868 -0.073 0.000 1.057 156 T HN 0.126 nan 8.240 nan 0.000 0.558 157 R N 0.117 120.662 120.500 0.074 0.000 2.153 157 R HA 0.377 4.722 4.340 0.008 0.000 0.218 157 R C 2.271 178.663 176.300 0.154 0.000 1.072 157 R CA 0.884 57.057 56.100 0.121 0.000 0.990 157 R CB -0.441 29.946 30.300 0.145 0.000 0.889 157 R HN 0.406 nan 8.270 nan 0.000 0.452 158 M N -0.567 119.114 119.600 0.136 0.000 2.175 158 M HA -0.114 4.371 4.480 0.008 0.000 0.264 158 M C 1.576 177.961 176.300 0.142 0.000 1.063 158 M CA 1.529 56.910 55.300 0.135 0.000 1.119 158 M CB -0.043 32.623 32.600 0.110 0.000 1.377 158 M HN 0.175 nan 8.290 nan 0.000 0.415 159 F N 0.697 120.645 119.950 -0.004 0.000 2.102 159 F HA -0.099 4.432 4.527 0.007 0.000 0.298 159 F C 2.212 177.985 175.800 -0.044 0.000 1.105 159 F CA 1.586 59.563 58.000 -0.038 0.000 1.239 159 F CB -0.748 38.202 39.000 -0.084 0.000 0.991 159 F HN 0.171 nan 8.300 nan 0.000 0.474 160 A N 0.168 122.969 122.820 -0.032 0.000 1.892 160 A HA -0.263 4.062 4.320 0.008 0.000 0.218 160 A C 2.068 179.578 177.584 -0.123 0.000 1.188 160 A CA 2.265 54.196 52.037 -0.177 0.000 0.631 160 A CB -1.187 17.698 19.000 -0.193 0.000 0.822 160 A HN 0.473 nan 8.150 nan 0.000 0.447 161 D N -0.874 119.575 120.400 0.082 0.000 2.117 161 D HA -0.085 4.560 4.640 0.008 0.000 0.197 161 D C 2.112 178.372 176.300 -0.067 0.000 0.987 161 D CA 1.832 55.937 54.000 0.174 0.000 0.829 161 D CB -0.614 40.380 40.800 0.324 0.000 0.961 161 D HN 0.433 nan 8.370 nan 0.000 0.460 162 T N 0.553 115.061 114.554 -0.077 0.000 2.708 162 T HA -0.101 4.254 4.350 0.008 0.000 0.266 162 T C 2.244 176.828 174.700 -0.193 0.000 1.037 162 T CA 0.843 62.875 62.100 -0.114 0.000 1.146 162 T CB -0.372 68.439 68.868 -0.095 0.000 0.865 162 T HN -0.028 nan 8.240 nan 0.000 0.435 163 V N 1.132 120.841 119.914 -0.341 0.000 2.427 163 V HA -0.122 4.003 4.120 0.008 0.000 0.248 163 V C 2.639 178.657 176.094 -0.127 0.000 1.051 163 V CA 1.113 63.242 62.300 -0.286 0.000 1.048 163 V CB -0.607 30.905 31.823 -0.520 0.000 0.666 163 V HN 0.307 nan 8.190 nan 0.000 0.456 164 V N -0.262 119.556 119.914 -0.160 0.000 2.295 164 V HA -0.282 3.843 4.120 0.008 0.000 0.246 164 V C 2.428 178.443 176.094 -0.132 0.000 1.049 164 V CA 2.093 64.328 62.300 -0.109 0.000 1.024 164 V CB -0.635 31.113 31.823 -0.125 0.000 0.648 164 V HN 0.524 nan 8.190 nan 0.000 0.447 165 K N -0.211 120.049 120.400 -0.234 0.000 2.032 165 K HA -0.142 4.183 4.320 0.008 0.000 0.209 165 K C 2.073 178.673 176.600 -0.001 0.000 1.048 165 K CA 1.502 57.723 56.287 -0.110 0.000 0.927 165 K CB -0.332 32.125 32.500 -0.072 0.000 0.712 165 K HN 0.342 nan 8.250 nan 0.000 0.441 166 L N 1.028 122.249 121.223 -0.002 0.000 2.056 166 L HA -0.193 4.152 4.340 0.008 0.000 0.207 166 L C 1.941 178.940 176.870 0.215 0.000 1.078 166 L CA 0.875 55.744 54.840 0.049 0.000 0.749 166 L CB -0.522 41.485 42.059 -0.087 0.000 0.901 166 L HN 0.216 nan 8.230 nan 0.000 0.433 167 N N 0.328 119.153 118.700 0.207 0.000 2.120 167 N HA -0.155 4.590 4.740 0.008 0.000 0.188 167 N C 1.934 177.549 175.510 0.174 0.000 1.024 167 N CA 1.272 54.427 53.050 0.175 0.000 0.852 167 N CB -0.380 38.176 38.487 0.116 0.000 1.003 167 N HN 0.273 nan 8.380 nan 0.000 0.424 168 L N 0.416 121.732 121.223 0.155 0.000 2.093 168 L HA -0.154 4.191 4.340 0.008 0.000 0.208 168 L C 2.413 179.358 176.870 0.124 0.000 1.085 168 L CA 0.942 55.870 54.840 0.147 0.000 0.755 168 L CB -0.320 41.818 42.059 0.131 0.000 0.904 168 L HN 0.142 nan 8.230 nan 0.000 0.435 169 Q N 0.791 120.662 119.800 0.118 0.000 2.119 169 Q HA -0.223 4.122 4.340 0.008 0.000 0.201 169 Q C 2.103 178.172 176.000 0.115 0.000 0.972 169 Q CA 1.671 57.538 55.803 0.107 0.000 0.847 169 Q CB -0.074 28.720 28.738 0.092 0.000 0.903 169 Q HN 0.293 nan 8.270 nan 0.000 0.433 170 K N -0.670 119.815 120.400 0.141 0.000 2.057 170 K HA -0.141 4.184 4.320 0.008 0.000 0.206 170 K C 1.930 178.576 176.600 0.076 0.000 1.050 170 K CA 1.142 57.483 56.287 0.089 0.000 0.935 170 K CB -0.283 32.193 32.500 -0.040 0.000 0.715 170 K HN 0.287 nan 8.250 nan 0.000 0.439 171 L N 1.249 122.540 121.223 0.112 0.000 2.013 171 L HA -0.171 4.174 4.340 0.008 0.000 0.212 171 L C 2.219 179.128 176.870 0.065 0.000 1.073 171 L CA 2.248 57.143 54.840 0.091 0.000 0.753 171 L CB -0.849 41.257 42.059 0.078 0.000 0.890 171 L HN 0.254 nan 8.230 nan 0.000 0.432 172 A N -1.635 121.232 122.820 0.079 0.000 1.883 172 A HA -0.227 4.098 4.320 0.008 0.000 0.217 172 A C 2.269 179.898 177.584 0.076 0.000 1.186 172 A CA 2.486 54.571 52.037 0.080 0.000 0.624 172 A CB -1.317 17.737 19.000 0.090 0.000 0.822 172 A HN 0.535 nan 8.150 nan 0.000 0.444 173 T N -0.255 114.342 114.554 0.071 0.000 2.708 173 T HA -0.133 4.222 4.350 0.008 0.000 0.266 173 T C 1.904 176.633 174.700 0.048 0.000 1.037 173 T CA 1.634 63.769 62.100 0.059 0.000 1.146 173 T CB -0.562 68.338 68.868 0.054 0.000 0.865 173 T HN 0.155 nan 8.240 nan 0.000 0.435 174 V N 1.807 121.746 119.914 0.042 0.000 2.233 174 V HA -0.216 3.909 4.120 0.008 0.000 0.247 174 V C 2.921 179.035 176.094 0.033 0.000 1.050 174 V CA 1.940 64.259 62.300 0.032 0.000 1.010 174 V CB -1.280 30.561 31.823 0.029 0.000 0.637 174 V HN 0.556 nan 8.190 nan 0.000 0.444 175 A N -0.702 122.140 122.820 0.038 0.000 1.933 175 A HA -0.240 4.085 4.320 0.008 0.000 0.218 175 A C 2.159 179.777 177.584 0.057 0.000 1.175 175 A CA 1.888 53.950 52.037 0.041 0.000 0.628 175 A CB -0.510 18.515 19.000 0.042 0.000 0.814 175 A HN 0.643 nan 8.150 nan 0.000 0.444 176 E N -0.343 119.898 120.200 0.069 0.000 2.150 176 E HA -0.070 4.285 4.350 0.008 0.000 0.193 176 E C 2.264 178.899 176.600 0.058 0.000 0.985 176 E CA 0.821 57.269 56.400 0.080 0.000 0.814 176 E CB -0.235 29.524 29.700 0.098 0.000 0.752 176 E HN 0.635 nan 8.360 nan 0.000 0.466 177 A N 0.938 123.785 122.820 0.045 0.000 1.873 177 A HA -0.166 4.159 4.320 0.008 0.000 0.215 177 A C 2.140 179.742 177.584 0.030 0.000 1.186 177 A CA 1.173 53.230 52.037 0.033 0.000 0.616 177 A CB -0.390 18.625 19.000 0.026 0.000 0.823 177 A HN 0.124 nan 8.150 nan 0.000 0.442 178 M N -0.354 119.264 119.600 0.031 0.000 2.108 178 M HA -0.168 4.317 4.480 0.008 0.000 0.261 178 M C 2.373 178.692 176.300 0.033 0.000 1.066 178 M CA 1.465 56.782 55.300 0.027 0.000 1.107 178 M CB -0.403 32.211 32.600 0.024 0.000 1.356 178 M HN 0.460 nan 8.290 nan 0.000 0.406 179 A N 0.336 123.182 122.820 0.044 0.000 2.178 179 A HA -0.053 4.272 4.320 0.008 0.000 0.218 179 A C 1.266 178.876 177.584 0.044 0.000 1.157 179 A CA 0.882 52.950 52.037 0.050 0.000 0.689 179 A CB -0.464 18.578 19.000 0.069 0.000 0.787 179 A HN 0.403 nan 8.150 nan 0.000 0.465 180 R N 0.000 120.522 120.500 0.036 0.000 2.786 180 R HA 0.000 4.345 4.340 0.008 0.000 0.208 180 R CA 0.000 56.117 56.100 0.029 0.000 0.921 180 R CB 0.000 30.315 30.300 0.025 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535