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 2iel_1_B DATA FIRST_RESID 3 DATA SEQUENCE RYLVVAHRTA KSPELAAKLK ELXXXXXXAR FVLLVPAVPP PGWVYXENEV DATA SEQUENCE RRRAEEEAAA AKRALEAQGI PVEEAKAGDI SPLLAIEEEL LAHPGAYQGI DATA SEQUENCE VLSTLPPGLS RWLRLDVHTQ AERFGLPVIH VIAQ 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.208 176.300 -0.154 0.000 0.893 3 R CA 0.000 55.966 56.100 -0.223 0.000 0.921 3 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 4 Y N 3.026 123.432 120.300 0.178 0.000 2.360 4 Y HA 0.394 4.945 4.550 0.002 0.000 0.337 4 Y C 0.058 176.099 175.900 0.236 0.000 1.039 4 Y CA -0.847 57.407 58.100 0.258 0.000 1.109 4 Y CB 1.601 40.278 38.460 0.363 0.000 1.201 4 Y HN 0.406 nan 8.280 nan 0.000 0.458 5 L N 4.822 126.153 121.223 0.179 0.000 2.295 5 L HA 0.423 4.764 4.340 0.002 0.000 0.288 5 L C -0.901 175.979 176.870 0.017 0.000 1.079 5 L CA -0.316 54.424 54.840 -0.167 0.000 0.830 5 L CB 0.100 41.809 42.059 -0.583 0.000 1.200 5 L HN 0.420 nan 8.230 nan 0.000 0.438 6 V N 6.384 126.335 119.914 0.061 0.000 2.348 6 V HA 0.312 4.433 4.120 0.002 0.000 0.270 6 V C -0.057 176.063 176.094 0.042 0.000 1.037 6 V CA -0.680 61.658 62.300 0.063 0.000 0.872 6 V CB 1.318 33.173 31.823 0.052 0.000 1.002 6 V HN 0.436 nan 8.190 nan 0.000 0.464 7 V N 4.729 124.678 119.914 0.059 0.000 2.333 7 V HA 0.874 4.995 4.120 0.002 0.000 0.274 7 V C 0.351 176.608 176.094 0.271 0.000 1.028 7 V CA -0.028 62.322 62.300 0.084 0.000 0.851 7 V CB 0.781 32.583 31.823 -0.036 0.000 1.000 7 V HN 1.047 nan 8.190 nan 0.000 0.456 8 A N 3.106 126.119 122.820 0.321 0.000 2.599 8 A HA 0.736 5.057 4.320 0.002 0.000 0.294 8 A C -0.451 177.347 177.584 0.356 0.000 1.055 8 A CA -0.275 51.970 52.037 0.348 0.000 0.683 8 A CB 1.540 20.631 19.000 0.153 0.000 1.278 8 A HN 0.860 nan 8.150 nan 0.000 0.412 9 H N 0.244 119.386 119.070 0.121 0.000 3.768 9 H HA 0.221 4.778 4.556 0.002 0.000 0.124 9 H C 1.506 176.812 175.328 -0.038 0.000 1.168 9 H CA 0.347 56.431 56.048 0.059 0.000 0.988 9 H CB 0.336 30.166 29.762 0.113 0.000 1.149 9 H HN 0.647 nan 8.280 nan 0.000 0.251 10 R N 0.551 120.805 120.500 -0.410 0.000 2.120 10 R HA -0.064 4.277 4.340 0.002 0.000 0.234 10 R C 1.926 178.082 176.300 -0.241 0.000 1.123 10 R CA 1.927 57.772 56.100 -0.425 0.000 0.975 10 R CB -0.213 29.852 30.300 -0.392 0.000 0.866 10 R HN 0.423 nan 8.270 nan 0.000 0.446 11 T N -2.493 111.948 114.554 -0.189 0.000 3.169 11 T HA 0.279 4.630 4.350 0.002 0.000 0.250 11 T C 1.679 176.331 174.700 -0.080 0.000 1.111 11 T CA 0.375 62.398 62.100 -0.129 0.000 1.010 11 T CB 0.480 69.276 68.868 -0.120 0.000 0.984 11 T HN 0.173 nan 8.240 nan 0.000 0.537 12 A N 1.448 124.231 122.820 -0.062 0.000 2.070 12 A HA 0.169 4.489 4.320 0.002 0.000 0.220 12 A C 2.486 180.042 177.584 -0.047 0.000 1.159 12 A CA 1.615 53.632 52.037 -0.033 0.000 0.656 12 A CB -0.929 18.072 19.000 0.001 0.000 0.800 12 A HN 0.704 nan 8.150 nan 0.000 0.453 13 K N 0.251 120.615 120.400 -0.061 0.000 2.367 13 K HA 0.315 4.636 4.320 0.002 0.000 0.194 13 K C 0.940 177.504 176.600 -0.060 0.000 1.027 13 K CA 0.718 56.971 56.287 -0.056 0.000 1.075 13 K CB -0.946 31.519 32.500 -0.057 0.000 0.845 13 K HN 0.826 nan 8.250 nan 0.000 0.529 14 S N 0.853 116.512 115.700 -0.069 0.000 2.549 14 S HA 0.240 4.711 4.470 0.002 0.000 0.283 14 S C -1.881 172.679 174.600 -0.066 0.000 1.320 14 S CA -0.757 57.402 58.200 -0.070 0.000 1.058 14 S CB 1.460 64.613 63.200 -0.078 0.000 0.882 14 S HN 0.149 nan 8.310 nan 0.000 0.498 15 P HA 0.010 nan 4.420 nan 0.000 0.219 15 P C 0.964 178.226 177.300 -0.063 0.000 1.150 15 P CA 0.880 63.946 63.100 -0.056 0.000 0.814 15 P CB 0.051 31.722 31.700 -0.048 0.000 0.787 16 E N -0.364 119.795 120.200 -0.067 0.000 2.051 16 E HA -0.167 4.184 4.350 0.002 0.000 0.192 16 E C 1.871 178.421 176.600 -0.084 0.000 0.991 16 E CA 0.882 57.238 56.400 -0.073 0.000 0.799 16 E CB -1.131 28.522 29.700 -0.078 0.000 0.748 16 E HN 0.110 nan 8.360 nan 0.000 0.449 17 L N 0.522 121.693 121.223 -0.087 0.000 2.027 17 L HA -0.072 4.269 4.340 0.002 0.000 0.206 17 L C 2.072 178.863 176.870 -0.132 0.000 1.074 17 L CA 2.070 56.848 54.840 -0.104 0.000 0.745 17 L CB -0.904 41.100 42.059 -0.091 0.000 0.898 17 L HN 0.111 nan 8.230 nan 0.000 0.433 18 A N -0.111 122.641 122.820 -0.112 0.000 1.873 18 A HA -0.210 4.111 4.320 0.002 0.000 0.218 18 A C 2.503 180.026 177.584 -0.102 0.000 1.193 18 A CA 2.416 54.386 52.037 -0.113 0.000 0.629 18 A CB -1.454 17.499 19.000 -0.078 0.000 0.826 18 A HN 0.623 nan 8.150 nan 0.000 0.447 19 A N -0.422 122.350 122.820 -0.080 0.000 1.903 19 A HA -0.267 4.054 4.320 0.002 0.000 0.219 19 A C 2.100 179.639 177.584 -0.074 0.000 1.191 19 A CA 2.718 54.717 52.037 -0.065 0.000 0.638 19 A CB -0.487 18.480 19.000 -0.056 0.000 0.823 19 A HN 0.485 nan 8.150 nan 0.000 0.451 20 K N -0.137 120.205 120.400 -0.095 0.000 2.057 20 K HA 0.041 4.362 4.320 0.002 0.000 0.206 20 K C 1.757 178.275 176.600 -0.137 0.000 1.050 20 K CA 1.328 57.552 56.287 -0.105 0.000 0.935 20 K CB -0.476 31.956 32.500 -0.113 0.000 0.715 20 K HN 0.490 nan 8.250 nan 0.000 0.439 21 L N 0.186 121.286 121.223 -0.206 0.000 2.156 21 L HA -0.115 4.226 4.340 0.002 0.000 0.208 21 L C 2.189 179.004 176.870 -0.092 0.000 1.095 21 L CA 1.157 55.813 54.840 -0.308 0.000 0.770 21 L CB -0.304 41.360 42.059 -0.659 0.000 0.914 21 L HN 0.165 nan 8.230 nan 0.000 0.439 22 K N 0.165 120.527 120.400 -0.063 0.000 2.097 22 K HA -0.165 4.156 4.320 0.002 0.000 0.205 22 K C 1.948 178.560 176.600 0.020 0.000 1.050 22 K CA 1.182 57.470 56.287 0.002 0.000 0.938 22 K CB -0.002 32.491 32.500 -0.013 0.000 0.718 22 K HN 0.359 nan 8.250 nan 0.000 0.442 23 E N 0.684 120.881 120.200 -0.004 0.000 2.110 23 E HA -0.115 4.236 4.350 0.002 0.000 0.193 23 E C 0.765 177.384 176.600 0.031 0.000 0.988 23 E CA 0.539 56.942 56.400 0.006 0.000 0.804 23 E CB -0.033 29.659 29.700 -0.014 0.000 0.745 23 E HN 0.192 nan 8.360 nan 0.000 0.458 32 R N -0.006 120.202 120.500 -0.487 0.000 2.740 32 R HA 0.808 5.149 4.340 0.002 0.000 0.282 32 R C -1.660 174.334 176.300 -0.510 0.000 0.969 32 R CA -0.445 55.389 56.100 -0.442 0.000 0.918 32 R CB 1.569 31.758 30.300 -0.184 0.000 1.175 32 R HN 0.507 nan 8.270 nan 0.000 0.464 33 F N 0.517 120.554 119.950 0.146 0.000 2.529 33 F HA 0.456 4.984 4.527 0.001 0.000 0.320 33 F C -0.324 175.556 175.800 0.133 0.000 1.118 33 F CA -1.031 57.068 58.000 0.165 0.000 0.915 33 F CB 1.846 40.920 39.000 0.125 0.000 1.161 33 F HN 0.027 nan 8.300 nan 0.000 0.445 34 V N 4.339 124.454 119.914 0.335 0.000 2.448 34 V HA 0.408 4.529 4.120 0.002 0.000 0.295 34 V C -0.812 175.371 176.094 0.148 0.000 1.025 34 V CA -0.756 61.681 62.300 0.228 0.000 0.859 34 V CB 1.957 33.959 31.823 0.298 0.000 0.988 34 V HN 0.571 nan 8.190 nan 0.000 0.431 35 L N 6.246 127.537 121.223 0.113 0.000 2.257 35 L HA 0.582 4.923 4.340 0.002 0.000 0.290 35 L C -0.688 176.210 176.870 0.047 0.000 1.044 35 L CA -0.103 54.783 54.840 0.077 0.000 0.810 35 L CB 1.164 43.270 42.059 0.078 0.000 1.193 35 L HN 0.630 nan 8.230 nan 0.000 0.425 36 L N 6.748 127.980 121.223 0.016 0.000 2.280 36 L HA 0.542 4.883 4.340 0.002 0.000 0.287 36 L C -1.013 175.871 176.870 0.022 0.000 1.023 36 L CA -0.143 54.690 54.840 -0.012 0.000 0.819 36 L CB 1.529 43.535 42.059 -0.089 0.000 1.212 36 L HN 0.365 nan 8.230 nan 0.000 0.420 37 V N 7.606 127.534 119.914 0.024 0.000 2.294 37 V HA 0.386 4.507 4.120 0.002 0.000 0.272 37 V C -2.149 173.934 176.094 -0.017 0.000 1.027 37 V CA -1.474 60.854 62.300 0.046 0.000 0.823 37 V CB 1.049 32.889 31.823 0.029 0.000 1.030 37 V HN 0.709 nan 8.190 nan 0.000 0.457 38 P HA 0.324 nan 4.420 nan 0.000 0.269 38 P C 0.284 177.558 177.300 -0.043 0.000 1.263 38 P CA 0.277 63.364 63.100 -0.022 0.000 0.813 38 P CB 1.053 32.719 31.700 -0.057 0.000 0.868 39 A N 2.959 125.720 122.820 -0.097 0.000 2.732 39 A HA 0.142 4.463 4.320 0.002 0.000 0.201 39 A C 0.156 177.692 177.584 -0.080 0.000 1.390 39 A CA 0.101 52.049 52.037 -0.148 0.000 1.064 39 A CB 0.264 19.087 19.000 -0.294 0.000 1.348 39 A HN 0.291 nan 8.150 nan 0.000 0.565 40 V N 4.044 123.923 119.914 -0.057 0.000 2.389 40 V HA 0.310 4.431 4.120 0.002 0.000 0.264 40 V C -2.256 173.819 176.094 -0.032 0.000 1.049 40 V CA -1.433 60.842 62.300 -0.042 0.000 0.932 40 V CB 0.634 32.434 31.823 -0.038 0.000 1.011 40 V HN 0.345 nan 8.190 nan 0.000 0.475 41 P HA 0.365 nan 4.420 nan 0.000 0.276 41 P C -2.571 174.712 177.300 -0.028 0.000 1.244 41 P CA -1.822 61.266 63.100 -0.019 0.000 0.801 41 P CB 0.249 31.941 31.700 -0.013 0.000 1.006 42 P HA 0.264 nan 4.420 nan 0.000 0.272 42 P C -2.354 174.905 177.300 -0.069 0.000 1.230 42 P CA -1.213 61.856 63.100 -0.052 0.000 0.788 42 P CB -1.359 30.307 31.700 -0.056 0.000 0.949 43 P HA 0.223 nan 4.420 nan 0.000 0.267 43 P C 0.338 177.518 177.300 -0.199 0.000 1.200 43 P CA 0.385 63.413 63.100 -0.119 0.000 0.772 43 P CB 0.157 31.775 31.700 -0.137 0.000 0.855 44 G N -0.051 108.639 108.800 -0.183 0.000 3.211 44 G HA2 0.344 4.305 3.960 0.002 0.000 0.262 44 G HA3 0.344 4.305 3.960 0.002 0.000 0.262 44 G C -0.511 174.210 174.900 -0.298 0.000 1.352 44 G CA -0.735 44.200 45.100 -0.275 0.000 1.004 44 G HN 0.507 nan 8.290 nan 0.000 0.559 45 W N -1.501 119.813 121.300 0.024 0.000 2.640 45 W HA 0.198 4.859 4.660 0.001 0.000 0.268 45 W C 2.035 178.522 176.519 -0.053 0.000 1.263 45 W CA 0.108 57.448 57.345 -0.008 0.000 1.344 45 W CB 0.331 29.787 29.460 -0.007 0.000 1.093 45 W HN 0.214 nan 8.180 nan 0.000 0.603 46 V N -2.232 117.752 119.914 0.117 0.000 3.048 46 V HA 0.108 4.229 4.120 0.002 0.000 0.241 46 V C 0.008 175.868 176.094 -0.389 0.000 1.129 46 V CA 0.603 62.800 62.300 -0.171 0.000 1.128 46 V CB -0.473 31.187 31.823 -0.272 0.000 0.849 46 V HN -0.102 nan 8.190 nan 0.000 0.475 50 N N 1.588 120.299 118.700 0.018 0.000 2.120 50 N HA -0.186 4.555 4.740 0.002 0.000 0.188 50 N C 1.611 177.137 175.510 0.027 0.000 1.024 50 N CA 1.762 54.824 53.050 0.019 0.000 0.852 50 N CB -0.186 38.312 38.487 0.020 0.000 1.003 50 N HN 0.388 nan 8.380 nan 0.000 0.424 51 E N 1.002 121.230 120.200 0.047 0.000 2.028 51 E HA -0.135 4.216 4.350 0.002 0.000 0.191 51 E C 1.949 178.568 176.600 0.030 0.000 0.988 51 E CA 1.590 58.025 56.400 0.059 0.000 0.799 51 E CB 0.039 29.814 29.700 0.125 0.000 0.755 51 E HN 0.179 nan 8.360 nan 0.000 0.447 52 V N -0.153 119.778 119.914 0.029 0.000 2.548 52 V HA -0.113 4.008 4.120 0.002 0.000 0.249 52 V C 2.457 178.544 176.094 -0.011 0.000 1.055 52 V CA 1.817 64.115 62.300 -0.003 0.000 1.065 52 V CB -0.648 31.175 31.823 -0.000 0.000 0.681 52 V HN 0.164 nan 8.190 nan 0.000 0.462 53 R N 1.295 121.793 120.500 -0.004 0.000 2.073 53 R HA -0.102 4.239 4.340 0.002 0.000 0.234 53 R C 2.497 178.794 176.300 -0.006 0.000 1.134 53 R CA 2.289 58.385 56.100 -0.008 0.000 0.952 53 R CB -0.999 29.298 30.300 -0.004 0.000 0.850 53 R HN 0.560 nan 8.270 nan 0.000 0.433 54 R N 0.076 120.577 120.500 0.001 0.000 2.094 54 R HA -0.120 4.221 4.340 0.002 0.000 0.239 54 R C 2.352 178.651 176.300 -0.002 0.000 1.137 54 R CA 2.231 58.333 56.100 0.003 0.000 0.943 54 R CB -0.184 30.122 30.300 0.010 0.000 0.850 54 R HN 0.246 nan 8.270 nan 0.000 0.433 55 R N -0.402 120.092 120.500 -0.009 0.000 2.105 55 R HA -0.113 4.228 4.340 0.002 0.000 0.239 55 R C 2.316 178.606 176.300 -0.017 0.000 1.135 55 R CA 1.434 57.524 56.100 -0.017 0.000 0.967 55 R CB -0.334 29.944 30.300 -0.036 0.000 0.861 55 R HN 0.289 nan 8.270 nan 0.000 0.442 56 A N 1.165 123.970 122.820 -0.025 0.000 1.898 56 A HA -0.151 4.170 4.320 0.002 0.000 0.216 56 A C 1.888 179.456 177.584 -0.026 0.000 1.181 56 A CA 1.201 53.215 52.037 -0.038 0.000 0.620 56 A CB -0.200 18.773 19.000 -0.045 0.000 0.819 56 A HN 0.152 nan 8.150 nan 0.000 0.442 57 E N 0.193 120.387 120.200 -0.011 0.000 2.150 57 E HA -0.167 4.184 4.350 0.002 0.000 0.193 57 E C 1.889 178.494 176.600 0.009 0.000 0.985 57 E CA 1.173 57.574 56.400 0.001 0.000 0.814 57 E CB -0.325 29.378 29.700 0.006 0.000 0.752 57 E HN 0.754 nan 8.360 nan 0.000 0.466 58 E N 0.610 120.815 120.200 0.009 0.000 2.077 58 E HA -0.203 4.148 4.350 0.002 0.000 0.193 58 E C 2.014 178.631 176.600 0.028 0.000 0.989 58 E CA 0.886 57.296 56.400 0.016 0.000 0.800 58 E CB -0.025 29.682 29.700 0.012 0.000 0.746 58 E HN 0.099 nan 8.360 nan 0.000 0.452 59 E N 1.031 121.248 120.200 0.027 0.000 2.085 59 E HA -0.177 4.174 4.350 0.002 0.000 0.194 59 E C 1.865 178.509 176.600 0.073 0.000 0.994 59 E CA 1.396 57.833 56.400 0.062 0.000 0.801 59 E CB -0.215 29.500 29.700 0.024 0.000 0.743 59 E HN 0.249 nan 8.360 nan 0.000 0.453 60 A N 0.689 123.527 122.820 0.031 0.000 1.877 60 A HA -0.095 4.226 4.320 0.002 0.000 0.216 60 A C 2.448 180.064 177.584 0.053 0.000 1.186 60 A CA 2.199 54.261 52.037 0.042 0.000 0.620 60 A CB -1.102 17.910 19.000 0.020 0.000 0.822 60 A HN 0.373 nan 8.150 nan 0.000 0.443 61 A N -0.168 122.676 122.820 0.041 0.000 1.908 61 A HA 0.101 4.422 4.320 0.002 0.000 0.218 61 A C 2.498 180.106 177.584 0.040 0.000 1.181 61 A CA 2.292 54.351 52.037 0.037 0.000 0.627 61 A CB -1.003 18.014 19.000 0.028 0.000 0.818 61 A HN 1.098 nan 8.150 nan 0.000 0.445 62 A N -0.350 122.498 122.820 0.046 0.000 1.930 62 A HA 0.216 4.537 4.320 0.002 0.000 0.217 62 A C 2.485 180.096 177.584 0.045 0.000 1.175 62 A CA 1.926 53.988 52.037 0.042 0.000 0.627 62 A CB -0.926 18.101 19.000 0.045 0.000 0.815 62 A HN 1.041 nan 8.150 nan 0.000 0.443 63 A N -0.133 122.732 122.820 0.075 0.000 1.930 63 A HA -0.145 4.176 4.320 0.002 0.000 0.217 63 A C 2.124 179.738 177.584 0.050 0.000 1.175 63 A CA 1.920 54.002 52.037 0.075 0.000 0.627 63 A CB -0.436 18.654 19.000 0.150 0.000 0.815 63 A HN 0.553 nan 8.150 nan 0.000 0.443 64 K N -0.294 120.137 120.400 0.052 0.000 2.057 64 K HA -0.187 4.134 4.320 0.002 0.000 0.207 64 K C 2.330 178.949 176.600 0.032 0.000 1.049 64 K CA 1.531 57.845 56.287 0.044 0.000 0.931 64 K CB -0.228 32.301 32.500 0.048 0.000 0.714 64 K HN 0.438 nan 8.250 nan 0.000 0.440 65 R N 0.199 120.715 120.500 0.027 0.000 2.091 65 R HA -0.146 4.195 4.340 0.002 0.000 0.238 65 R C 2.132 178.438 176.300 0.009 0.000 1.136 65 R CA 1.458 57.569 56.100 0.018 0.000 0.959 65 R CB -0.344 29.965 30.300 0.015 0.000 0.856 65 R HN 0.296 nan 8.270 nan 0.000 0.437 66 A N 1.082 123.906 122.820 0.005 0.000 1.902 66 A HA -0.174 4.147 4.320 0.002 0.000 0.217 66 A C 2.019 179.595 177.584 -0.013 0.000 1.181 66 A CA 1.243 53.275 52.037 -0.008 0.000 0.623 66 A CB -0.576 18.414 19.000 -0.016 0.000 0.818 66 A HN 0.378 nan 8.150 nan 0.000 0.443 67 L N 0.155 121.374 121.223 -0.008 0.000 2.027 67 L HA -0.098 4.243 4.340 0.002 0.000 0.206 67 L C 2.195 179.058 176.870 -0.011 0.000 1.074 67 L CA 2.234 57.063 54.840 -0.019 0.000 0.745 67 L CB -0.804 41.246 42.059 -0.015 0.000 0.898 67 L HN 0.511 nan 8.230 nan 0.000 0.433 68 E N -0.489 119.716 120.200 0.008 0.000 2.153 68 E HA -0.195 4.156 4.350 0.002 0.000 0.194 68 E C 2.058 178.664 176.600 0.009 0.000 0.988 68 E CA 1.036 57.447 56.400 0.018 0.000 0.811 68 E CB -0.247 29.470 29.700 0.028 0.000 0.746 68 E HN 0.616 nan 8.360 nan 0.000 0.466 69 A N 1.178 123.999 122.820 0.002 0.000 2.067 69 A HA -0.188 4.133 4.320 0.002 0.000 0.219 69 A C 1.905 179.484 177.584 -0.008 0.000 1.158 69 A CA 0.997 53.032 52.037 -0.002 0.000 0.661 69 A CB -0.203 18.794 19.000 -0.006 0.000 0.801 69 A HN 0.186 nan 8.150 nan 0.000 0.452 70 Q N -1.800 117.992 119.800 -0.015 0.000 2.432 70 Q HA 0.197 4.538 4.340 0.002 0.000 0.205 70 Q C 1.054 177.044 176.000 -0.016 0.000 0.945 70 Q CA 0.524 56.314 55.803 -0.022 0.000 0.924 70 Q CB 0.208 28.924 28.738 -0.037 0.000 1.016 70 Q HN 0.876 nan 8.270 nan 0.000 0.503 71 G N 0.812 109.609 108.800 -0.004 0.000 2.154 71 G HA2 -0.140 3.821 3.960 0.002 0.000 0.186 71 G HA3 -0.140 3.821 3.960 0.002 0.000 0.186 71 G C -0.107 174.807 174.900 0.024 0.000 1.000 71 G CA -0.570 44.535 45.100 0.009 0.000 0.664 71 G HN 0.159 nan 8.290 nan 0.000 0.513 72 I N 2.105 122.686 120.570 0.017 0.000 2.321 72 I HA 0.360 4.531 4.170 0.002 0.000 0.291 72 I C -2.073 174.102 176.117 0.097 0.000 0.998 72 I CA -3.054 58.273 61.300 0.044 0.000 1.227 72 I CB 0.955 38.921 38.000 -0.055 0.000 1.368 72 I HN -0.091 nan 8.210 nan 0.000 0.466 73 P HA 0.205 nan 4.420 nan 0.000 0.282 73 P C -0.557 176.867 177.300 0.207 0.000 1.262 73 P CA -0.192 62.996 63.100 0.148 0.000 0.773 73 P CB 1.241 33.017 31.700 0.126 0.000 0.879 74 V N 4.258 124.259 119.914 0.145 0.000 2.357 74 V HA 0.129 4.250 4.120 0.002 0.000 0.284 74 V C 1.804 177.965 176.094 0.112 0.000 1.018 74 V CA -0.243 62.150 62.300 0.155 0.000 0.841 74 V CB 1.095 32.986 31.823 0.113 0.000 0.991 74 V HN 0.621 nan 8.190 nan 0.000 0.437 75 E N 3.724 123.994 120.200 0.117 0.000 2.051 75 E HA -0.123 4.228 4.350 0.002 0.000 0.192 75 E C 0.688 177.322 176.600 0.057 0.000 0.991 75 E CA 1.335 57.776 56.400 0.068 0.000 0.799 75 E CB 0.435 30.168 29.700 0.054 0.000 0.748 75 E HN 0.793 nan 8.360 nan 0.000 0.449 76 E N -1.596 118.649 120.200 0.075 0.000 2.390 76 E HA 0.515 4.866 4.350 0.002 0.000 0.280 76 E C -2.037 174.608 176.600 0.075 0.000 0.992 76 E CA -0.471 55.965 56.400 0.060 0.000 0.790 76 E CB 1.796 31.522 29.700 0.044 0.000 1.248 76 E HN 0.131 nan 8.360 nan 0.000 0.447 77 A N 3.115 125.972 122.820 0.061 0.000 2.342 77 A HA 0.730 5.051 4.320 0.002 0.000 0.323 77 A C -1.192 176.422 177.584 0.050 0.000 1.125 77 A CA -0.690 51.383 52.037 0.060 0.000 0.785 77 A CB 1.113 20.146 19.000 0.056 0.000 1.221 77 A HN 0.461 nan 8.150 nan 0.000 0.463 78 K N 1.283 121.711 120.400 0.046 0.000 2.427 78 K HA 0.647 4.968 4.320 0.002 0.000 0.252 78 K C -0.620 175.989 176.600 0.015 0.000 0.931 78 K CA -0.592 55.717 56.287 0.038 0.000 0.793 78 K CB 2.505 35.037 32.500 0.055 0.000 1.211 78 K HN 0.771 nan 8.250 nan 0.000 0.426 79 A N 1.885 124.707 122.820 0.004 0.000 2.362 79 A HA 0.643 4.964 4.320 0.002 0.000 0.276 79 A C 0.164 177.732 177.584 -0.026 0.000 1.153 79 A CA -0.058 51.967 52.037 -0.020 0.000 0.813 79 A CB 0.486 19.471 19.000 -0.025 0.000 1.081 79 A HN 0.803 nan 8.150 nan 0.000 0.507 80 G N 0.711 109.485 108.800 -0.043 0.000 2.788 80 G HA2 0.484 4.444 3.960 0.002 0.000 0.293 80 G HA3 0.484 4.444 3.960 0.002 0.000 0.293 80 G C -0.660 174.203 174.900 -0.060 0.000 1.305 80 G CA -0.573 44.495 45.100 -0.054 0.000 1.005 80 G HN 0.738 nan 8.290 nan 0.000 0.496 81 D N -0.600 119.762 120.400 -0.063 0.000 2.548 81 D HA -0.101 4.540 4.640 0.002 0.000 0.231 81 D C 1.281 177.545 176.300 -0.061 0.000 1.142 81 D CA 0.035 54.000 54.000 -0.058 0.000 0.866 81 D CB 0.883 41.648 40.800 -0.058 0.000 1.190 81 D HN 0.200 nan 8.370 nan 0.000 0.469 82 I N 2.402 122.950 120.570 -0.037 0.000 2.756 82 I HA -0.167 4.004 4.170 0.002 0.000 0.262 82 I C 0.999 177.110 176.117 -0.010 0.000 1.225 82 I CA 0.541 61.837 61.300 -0.006 0.000 1.472 82 I CB 0.078 38.088 38.000 0.017 0.000 1.094 82 I HN 0.164 nan 8.210 nan 0.000 0.454 83 S N 1.193 116.860 115.700 -0.054 0.000 2.416 83 S HA 0.242 4.713 4.470 0.002 0.000 0.287 83 S C -1.291 173.187 174.600 -0.203 0.000 1.139 83 S CA -1.525 56.615 58.200 -0.100 0.000 1.058 83 S CB 0.734 63.898 63.200 -0.061 0.000 0.967 83 S HN 0.018 nan 8.310 nan 0.000 0.495 84 P HA -0.149 nan 4.420 nan 0.000 0.216 84 P C 1.418 178.539 177.300 -0.297 0.000 1.154 84 P CA 1.224 63.987 63.100 -0.561 0.000 0.865 84 P CB 0.037 31.075 31.700 -1.105 0.000 0.789 85 L N -1.640 119.478 121.223 -0.174 0.000 2.046 85 L HA -0.148 4.193 4.340 0.002 0.000 0.208 85 L C 2.582 179.480 176.870 0.046 0.000 1.077 85 L CA 1.294 56.148 54.840 0.024 0.000 0.747 85 L CB -0.918 41.173 42.059 0.053 0.000 0.896 85 L HN -0.060 nan 8.230 nan 0.000 0.432 86 L N -0.640 120.569 121.223 -0.023 0.000 2.093 86 L HA -0.167 4.174 4.340 0.002 0.000 0.208 86 L C 2.897 179.717 176.870 -0.084 0.000 1.085 86 L CA 1.026 55.851 54.840 -0.026 0.000 0.755 86 L CB -0.853 41.188 42.059 -0.031 0.000 0.904 86 L HN 0.243 nan 8.230 nan 0.000 0.435 87 A N 0.766 123.511 122.820 -0.125 0.000 1.883 87 A HA -0.199 4.122 4.320 0.002 0.000 0.217 87 A C 2.207 179.672 177.584 -0.199 0.000 1.186 87 A CA 1.644 53.593 52.037 -0.147 0.000 0.624 87 A CB -0.644 18.258 19.000 -0.163 0.000 0.822 87 A HN 0.327 nan 8.150 nan 0.000 0.444 88 I N -0.677 119.726 120.570 -0.277 0.000 2.142 88 I HA -0.277 3.894 4.170 0.002 0.000 0.240 88 I C 2.595 178.381 176.117 -0.552 0.000 1.078 88 I CA 1.827 62.858 61.300 -0.447 0.000 1.343 88 I CB -0.465 37.189 38.000 -0.577 0.000 1.046 88 I HN 0.546 nan 8.210 nan 0.000 0.405 89 E N 1.306 121.180 120.200 -0.544 0.000 2.086 89 E HA -0.303 4.048 4.350 0.002 0.000 0.200 89 E C 1.991 178.490 176.600 -0.169 0.000 1.012 89 E CA 1.912 58.126 56.400 -0.310 0.000 0.812 89 E CB -0.031 29.710 29.700 0.068 0.000 0.743 89 E HN 0.542 nan 8.360 nan 0.000 0.453 90 E N -0.278 119.842 120.200 -0.134 0.000 2.152 90 E HA -0.181 4.170 4.350 0.002 0.000 0.192 90 E C 1.992 178.530 176.600 -0.102 0.000 0.983 90 E CA 0.955 57.297 56.400 -0.095 0.000 0.818 90 E CB 0.022 29.676 29.700 -0.076 0.000 0.758 90 E HN 0.180 nan 8.360 nan 0.000 0.467 91 E N 1.191 121.321 120.200 -0.116 0.000 2.072 91 E HA -0.111 4.240 4.350 0.002 0.000 0.190 91 E C 1.877 178.480 176.600 0.006 0.000 0.982 91 E CA 0.854 57.223 56.400 -0.052 0.000 0.803 91 E CB -0.144 29.510 29.700 -0.078 0.000 0.755 91 E HN 0.195 nan 8.360 nan 0.000 0.453 92 L N 0.007 121.191 121.223 -0.063 0.000 2.083 92 L HA -0.127 4.214 4.340 0.002 0.000 0.209 92 L C 2.421 179.288 176.870 -0.004 0.000 1.083 92 L CA 0.683 55.524 54.840 0.001 0.000 0.752 92 L CB -0.487 41.515 42.059 -0.094 0.000 0.899 92 L HN 0.236 nan 8.230 nan 0.000 0.433 93 L N 0.187 121.381 121.223 -0.048 0.000 2.056 93 L HA -0.119 4.222 4.340 0.002 0.000 0.207 93 L C 2.655 179.467 176.870 -0.098 0.000 1.078 93 L CA 1.963 56.772 54.840 -0.052 0.000 0.749 93 L CB -0.652 41.376 42.059 -0.052 0.000 0.901 93 L HN 0.136 nan 8.230 nan 0.000 0.433 94 A N -1.250 121.466 122.820 -0.173 0.000 1.877 94 A HA -0.181 4.140 4.320 0.002 0.000 0.216 94 A C 0.699 177.957 177.584 -0.544 0.000 1.186 94 A CA 1.678 53.477 52.037 -0.396 0.000 0.620 94 A CB -0.844 17.845 19.000 -0.518 0.000 0.822 94 A HN 0.707 nan 8.150 nan 0.000 0.443 95 H N -0.593 118.496 119.070 0.032 0.000 2.348 95 H HA 0.307 4.864 4.556 0.001 0.000 0.232 95 H C -2.785 172.529 175.328 -0.023 0.000 1.419 95 H CA -1.993 54.053 56.048 -0.003 0.000 1.416 95 H CB 0.419 30.176 29.762 -0.009 0.000 1.510 95 H HN 0.311 nan 8.280 nan 0.000 0.507 96 P HA 0.077 nan 4.420 nan 0.000 0.271 96 P C 1.148 178.444 177.300 -0.007 0.000 1.220 96 P CA 0.772 63.888 63.100 0.028 0.000 0.768 96 P CB 1.381 33.088 31.700 0.012 0.000 0.848 97 G N 2.897 111.689 108.800 -0.013 0.000 2.199 97 G HA2 -0.341 3.620 3.960 0.002 0.000 0.254 97 G HA3 -0.341 3.620 3.960 0.002 0.000 0.254 97 G C 1.065 175.883 174.900 -0.136 0.000 0.982 97 G CA 0.398 45.468 45.100 -0.050 0.000 0.632 97 G HN 0.706 nan 8.290 nan 0.000 0.529 98 A N -0.975 121.692 122.820 -0.255 0.000 2.066 98 A HA 0.484 4.805 4.320 0.002 0.000 0.218 98 A C 0.755 177.902 177.584 -0.729 0.000 1.157 98 A CA 1.348 53.052 52.037 -0.554 0.000 0.670 98 A CB -0.142 18.391 19.000 -0.778 0.000 0.804 98 A HN 0.835 nan 8.150 nan 0.000 0.453 99 Y N -0.682 119.594 120.300 -0.039 0.000 2.393 99 Y HA 0.413 4.964 4.550 0.001 0.000 0.341 99 Y C 1.047 176.902 175.900 -0.075 0.000 0.988 99 Y CA -0.688 57.377 58.100 -0.059 0.000 1.078 99 Y CB 1.483 39.933 38.460 -0.018 0.000 1.203 99 Y HN 0.357 nan 8.280 nan 0.000 0.453 100 Q N 1.212 121.006 119.800 -0.011 0.000 2.356 100 Q HA 0.482 4.823 4.340 0.002 0.000 0.205 100 Q C 0.345 176.342 176.000 -0.005 0.000 0.901 100 Q CA 0.394 56.160 55.803 -0.062 0.000 0.938 100 Q CB 0.966 29.600 28.738 -0.172 0.000 1.081 100 Q HN 0.794 nan 8.270 nan 0.000 0.517 101 G N 0.511 109.350 108.800 0.065 0.000 2.547 101 G HA2 0.503 4.464 3.960 0.002 0.000 0.291 101 G HA3 0.503 4.464 3.960 0.002 0.000 0.291 101 G C -1.816 173.240 174.900 0.260 0.000 1.471 101 G CA -0.993 44.230 45.100 0.204 0.000 0.798 101 G HN 0.131 nan 8.290 nan 0.000 0.504 102 I N 0.503 121.203 120.570 0.218 0.000 2.404 102 I HA 0.438 4.609 4.170 0.002 0.000 0.293 102 I C -0.349 175.868 176.117 0.167 0.000 0.992 102 I CA -1.114 60.275 61.300 0.147 0.000 1.149 102 I CB 2.226 40.270 38.000 0.074 0.000 1.315 102 I HN 0.134 nan 8.210 nan 0.000 0.446 103 V N 7.100 127.096 119.914 0.136 0.000 2.311 103 V HA 0.272 4.393 4.120 0.002 0.000 0.275 103 V C -0.287 175.865 176.094 0.098 0.000 1.022 103 V CA -0.565 61.786 62.300 0.085 0.000 0.830 103 V CB 1.429 33.254 31.823 0.002 0.000 1.012 103 V HN 0.409 nan 8.190 nan 0.000 0.452 104 L N 5.105 126.414 121.223 0.143 0.000 2.257 104 L HA 0.560 4.901 4.340 0.002 0.000 0.290 104 L C 0.333 177.373 176.870 0.283 0.000 1.044 104 L CA 0.694 55.656 54.840 0.203 0.000 0.810 104 L CB 1.542 43.713 42.059 0.187 0.000 1.193 104 L HN 0.592 nan 8.230 nan 0.000 0.425 105 S N 3.469 119.334 115.700 0.275 0.000 2.422 105 S HA 0.672 5.143 4.470 0.002 0.000 0.308 105 S C -0.094 174.645 174.600 0.232 0.000 1.097 105 S CA -0.241 58.081 58.200 0.203 0.000 1.099 105 S CB 0.158 63.414 63.200 0.093 0.000 0.976 105 S HN 0.835 nan 8.310 nan 0.000 0.471 106 T N 3.003 117.682 114.554 0.209 0.000 2.940 106 T HA 0.640 4.991 4.350 0.002 0.000 0.288 106 T C 0.282 174.957 174.700 -0.043 0.000 1.033 106 T CA -0.927 61.230 62.100 0.095 0.000 1.033 106 T CB 0.610 69.625 68.868 0.246 0.000 1.079 106 T HN 0.480 nan 8.240 nan 0.000 0.496 107 L N 1.998 123.128 121.223 -0.155 0.000 2.461 107 L HA 0.334 4.675 4.340 0.002 0.000 0.259 107 L C -1.704 175.124 176.870 -0.070 0.000 1.248 107 L CA -1.781 52.979 54.840 -0.133 0.000 0.823 107 L CB -0.013 41.940 42.059 -0.177 0.000 1.111 107 L HN 0.563 nan 8.230 nan 0.000 0.516 108 P HA 0.169 nan 4.420 nan 0.000 0.276 108 P C -2.640 174.636 177.300 -0.041 0.000 1.244 108 P CA -1.752 61.318 63.100 -0.049 0.000 0.801 108 P CB -0.240 31.429 31.700 -0.052 0.000 1.006 109 P HA -0.013 nan 4.420 nan 0.000 0.265 109 P C 0.997 178.282 177.300 -0.024 0.000 1.187 109 P CA 1.218 64.301 63.100 -0.027 0.000 0.766 109 P CB -0.156 31.532 31.700 -0.020 0.000 0.820 110 G N 1.869 110.656 108.800 -0.020 0.000 2.232 110 G HA2 -0.242 3.719 3.960 0.002 0.000 0.226 110 G HA3 -0.242 3.719 3.960 0.002 0.000 0.226 110 G C 0.497 175.380 174.900 -0.027 0.000 0.996 110 G CA 0.249 45.338 45.100 -0.019 0.000 0.626 110 G HN 0.499 nan 8.290 nan 0.000 0.509 111 L N 0.298 121.498 121.223 -0.039 0.000 2.953 111 L HA 0.408 4.749 4.340 0.002 0.000 0.258 111 L C 1.432 178.259 176.870 -0.072 0.000 1.100 111 L CA 0.642 55.450 54.840 -0.055 0.000 0.971 111 L CB 0.681 42.699 42.059 -0.068 0.000 1.474 111 L HN 0.228 nan 8.230 nan 0.000 0.540 112 S N 0.528 116.186 115.700 -0.070 0.000 2.498 112 S HA 0.123 4.594 4.470 0.002 0.000 0.281 112 S C 1.248 175.829 174.600 -0.032 0.000 1.265 112 S CA -0.215 57.931 58.200 -0.089 0.000 1.071 112 S CB 0.685 63.850 63.200 -0.059 0.000 0.894 112 S HN 0.167 nan 8.310 nan 0.000 0.491 113 R N 3.355 123.827 120.500 -0.048 0.000 2.075 113 R HA -0.041 4.300 4.340 0.002 0.000 0.232 113 R C 1.406 177.843 176.300 0.229 0.000 1.126 113 R CA 1.681 57.823 56.100 0.071 0.000 0.963 113 R CB -0.137 30.212 30.300 0.082 0.000 0.858 113 R HN 0.697 nan 8.270 nan 0.000 0.435 114 W N 1.063 122.372 121.300 0.016 0.000 2.363 114 W HA -0.057 4.604 4.660 0.001 0.000 0.296 114 W C 1.877 178.408 176.519 0.020 0.000 1.212 114 W CA 0.509 57.867 57.345 0.022 0.000 1.260 114 W CB -0.940 28.534 29.460 0.022 0.000 1.131 114 W HN 0.079 nan 8.180 nan 0.000 0.530 115 L N -0.077 121.254 121.223 0.180 0.000 2.083 115 L HA -0.182 4.159 4.340 0.002 0.000 0.209 115 L C 2.551 179.488 176.870 0.111 0.000 1.083 115 L CA 1.403 56.252 54.840 0.016 0.000 0.752 115 L CB -0.805 41.170 42.059 -0.139 0.000 0.899 115 L HN -0.066 nan 8.230 nan 0.000 0.433 116 R N -0.041 120.520 120.500 0.102 0.000 2.152 116 R HA -0.091 4.250 4.340 0.002 0.000 0.232 116 R C 1.892 178.257 176.300 0.108 0.000 1.117 116 R CA 0.947 57.103 56.100 0.093 0.000 0.981 116 R CB -0.156 30.186 30.300 0.071 0.000 0.870 116 R HN 0.330 nan 8.270 nan 0.000 0.451 117 L N 0.779 122.083 121.223 0.136 0.000 2.612 117 L HA 0.040 4.381 4.340 0.002 0.000 0.230 117 L C -0.334 176.594 176.870 0.098 0.000 1.140 117 L CA -0.026 54.878 54.840 0.108 0.000 0.896 117 L CB 0.033 42.160 42.059 0.114 0.000 1.065 117 L HN 0.149 nan 8.230 nan 0.000 0.447 118 D N -0.668 119.829 120.400 0.161 0.000 2.737 118 D HA -0.175 4.466 4.640 0.002 0.000 0.233 118 D C 1.399 177.733 176.300 0.057 0.000 1.155 118 D CA 0.569 54.653 54.000 0.141 0.000 0.667 118 D CB -1.144 39.654 40.800 -0.004 0.000 1.060 118 D HN 0.096 nan 8.370 nan 0.000 0.427 119 V N 0.761 120.769 119.914 0.156 0.000 2.392 119 V HA -0.316 3.805 4.120 0.002 0.000 0.249 119 V C 2.568 178.690 176.094 0.048 0.000 1.059 119 V CA 2.265 64.601 62.300 0.059 0.000 1.051 119 V CB -0.505 31.328 31.823 0.015 0.000 0.658 119 V HN 0.595 nan 8.190 nan 0.000 0.455 120 H N 1.122 120.131 119.070 -0.102 0.000 2.387 120 H HA -0.121 4.436 4.556 0.002 0.000 0.299 120 H C 2.180 177.454 175.328 -0.089 0.000 1.090 120 H CA 2.130 58.070 56.048 -0.181 0.000 1.332 120 H CB -1.192 28.322 29.762 -0.413 0.000 1.386 120 H HN 0.577 nan 8.280 nan 0.000 0.516 121 T N -1.410 112.818 114.554 -0.543 0.000 3.010 121 T HA -0.011 4.340 4.350 0.002 0.000 0.252 121 T C 1.883 176.462 174.700 -0.202 0.000 1.047 121 T CA 0.299 62.183 62.100 -0.359 0.000 1.140 121 T CB -0.026 68.589 68.868 -0.421 0.000 0.885 121 T HN 0.118 nan 8.240 nan 0.000 0.464 122 Q N 1.199 120.890 119.800 -0.181 0.000 2.291 122 Q HA 0.241 4.582 4.340 0.002 0.000 0.205 122 Q C 2.581 178.475 176.000 -0.178 0.000 0.970 122 Q CA 1.227 56.929 55.803 -0.167 0.000 0.876 122 Q CB -0.675 27.981 28.738 -0.137 0.000 0.935 122 Q HN 0.717 nan 8.270 nan 0.000 0.455 123 A N 1.062 123.848 122.820 -0.056 0.000 2.019 123 A HA -0.190 4.131 4.320 0.002 0.000 0.219 123 A C 1.834 179.468 177.584 0.084 0.000 1.164 123 A CA 1.207 53.309 52.037 0.108 0.000 0.644 123 A CB -0.315 18.767 19.000 0.136 0.000 0.805 123 A HN 0.381 nan 8.150 nan 0.000 0.449 124 E N -0.252 119.933 120.200 -0.026 0.000 2.333 124 E HA -0.205 4.146 4.350 0.002 0.000 0.198 124 E C 2.086 178.635 176.600 -0.086 0.000 1.007 124 E CA 0.999 57.388 56.400 -0.018 0.000 0.845 124 E CB -0.194 29.486 29.700 -0.033 0.000 0.766 124 E HN 0.814 nan 8.360 nan 0.000 0.507 125 R N 0.485 120.826 120.500 -0.264 0.000 2.189 125 R HA -0.108 4.233 4.340 0.002 0.000 0.223 125 R C 1.342 177.455 176.300 -0.313 0.000 1.092 125 R CA 1.067 56.967 56.100 -0.334 0.000 0.989 125 R CB -0.402 29.627 30.300 -0.452 0.000 0.876 125 R HN 0.107 nan 8.270 nan 0.000 0.457 126 F N 0.935 120.876 119.950 -0.015 0.000 2.293 126 F HA 0.190 4.718 4.527 0.002 0.000 0.300 126 F C 1.989 177.791 175.800 0.004 0.000 1.086 126 F CA 1.424 59.420 58.000 -0.007 0.000 1.375 126 F CB -0.087 38.908 39.000 -0.007 0.000 1.045 126 F HN 0.413 nan 8.300 nan 0.000 0.516 127 G N -0.293 108.597 108.800 0.149 0.000 2.211 127 G HA2 -0.205 3.756 3.960 0.002 0.000 0.201 127 G HA3 -0.205 3.756 3.960 0.002 0.000 0.201 127 G C 0.140 175.101 174.900 0.102 0.000 0.997 127 G CA -0.263 44.896 45.100 0.098 0.000 0.652 127 G HN 0.190 nan 8.290 nan 0.000 0.500 128 L N 1.526 122.832 121.223 0.137 0.000 2.360 128 L HA 0.509 4.850 4.340 0.002 0.000 0.271 128 L C -1.824 175.116 176.870 0.115 0.000 1.057 128 L CA -2.169 52.742 54.840 0.119 0.000 0.803 128 L CB 1.146 43.281 42.059 0.128 0.000 1.207 128 L HN -0.119 nan 8.230 nan 0.000 0.445 129 P HA 0.052 nan 4.420 nan 0.000 0.265 129 P C -1.045 176.338 177.300 0.137 0.000 1.193 129 P CA -0.062 63.108 63.100 0.116 0.000 0.765 129 P CB 0.604 32.379 31.700 0.125 0.000 0.823 130 V N 5.454 125.443 119.914 0.124 0.000 2.409 130 V HA 0.343 4.464 4.120 0.002 0.000 0.291 130 V C 0.260 176.434 176.094 0.134 0.000 1.020 130 V CA -0.458 61.921 62.300 0.132 0.000 0.848 130 V CB 1.363 33.257 31.823 0.118 0.000 0.990 130 V HN 0.409 nan 8.190 nan 0.000 0.430 131 I N 4.829 125.481 120.570 0.136 0.000 2.321 131 I HA 0.353 4.524 4.170 0.002 0.000 0.291 131 I C 0.106 176.321 176.117 0.163 0.000 0.998 131 I CA -0.310 61.061 61.300 0.118 0.000 1.227 131 I CB 0.784 38.819 38.000 0.058 0.000 1.368 131 I HN 0.662 nan 8.210 nan 0.000 0.466 132 H N 6.919 126.025 119.070 0.060 0.000 2.556 132 H HA 0.492 5.049 4.556 0.002 0.000 0.310 132 H C -1.388 173.961 175.328 0.035 0.000 1.057 132 H CA -0.782 55.306 56.048 0.067 0.000 1.264 132 H CB 1.193 31.015 29.762 0.101 0.000 1.404 132 H HN 0.320 nan 8.280 nan 0.000 0.462 133 V N 7.505 127.365 119.914 -0.091 0.000 2.398 133 V HA 0.242 4.363 4.120 0.002 0.000 0.286 133 V C 0.349 176.277 176.094 -0.277 0.000 1.026 133 V CA -0.771 61.405 62.300 -0.207 0.000 0.868 133 V CB 1.349 33.121 31.823 -0.085 0.000 0.982 133 V HN 0.639 nan 8.190 nan 0.000 0.443 134 I N 4.181 124.557 120.570 -0.325 0.000 2.315 134 I HA 0.670 4.841 4.170 0.002 0.000 0.291 134 I C 0.471 176.516 176.117 -0.121 0.000 1.006 134 I CA 0.143 61.321 61.300 -0.203 0.000 1.265 134 I CB 1.365 39.242 38.000 -0.205 0.000 1.387 134 I HN 0.773 nan 8.210 nan 0.000 0.475 135 A N 5.194 127.961 122.820 -0.090 0.000 2.365 135 A HA 0.804 5.125 4.320 0.002 0.000 0.318 135 A C -0.417 177.116 177.584 -0.085 0.000 1.091 135 A CA -0.411 51.575 52.037 -0.085 0.000 0.763 135 A CB 1.583 20.534 19.000 -0.082 0.000 1.248 135 A HN 0.663 nan 8.150 nan 0.000 0.442 136 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 136 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 136 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 136 Q CB 0.000 28.685 28.738 -0.088 0.000 1.108 136 Q HN 0.000 nan 8.270 nan 0.000 0.481