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 1g8j_1_B DATA FIRST_RESID 6 DATA SEQUENCE YPATAVSVAK NLAANEPSSF TYPDTSSPCV AVKLGAPVPG GVGPDDDIVA DATA SEQUENCE YSVLCTHMGc PTSYDSSSKT FSCPcHFTEF DAEKAGQMIC GEATADLPRV DATA SEQUENCE LLRYDAASDA LTAVGVDGLI YGRQANVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.924 175.900 0.041 0.000 1.272 6 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 6 Y CB 0.000 38.524 38.460 0.107 0.000 1.050 7 P HA 0.661 nan 4.420 nan 0.000 0.277 7 P C -1.200 176.281 177.300 0.302 0.000 1.271 7 P CA -0.651 62.541 63.100 0.154 0.000 0.795 7 P CB 1.259 32.993 31.700 0.056 0.000 1.101 8 A N 0.628 123.572 122.820 0.207 0.000 2.654 8 A HA 0.462 4.782 4.320 -0.001 0.000 0.345 8 A C 0.027 177.703 177.584 0.152 0.000 1.368 8 A CA -0.437 51.700 52.037 0.167 0.000 0.895 8 A CB -0.521 18.529 19.000 0.083 0.000 1.143 8 A HN 0.421 nan 8.150 nan 0.000 0.490 9 T N 2.434 117.131 114.554 0.239 0.000 2.728 9 T HA 0.487 4.837 4.350 -0.001 0.000 0.296 9 T C 0.627 175.340 174.700 0.021 0.000 0.940 9 T CA 0.130 62.337 62.100 0.180 0.000 1.013 9 T CB 1.054 70.150 68.868 0.380 0.000 0.912 9 T HN 0.843 nan 8.240 nan 0.000 0.484 10 A N 3.439 126.255 122.820 -0.006 0.000 2.492 10 A HA 0.343 4.662 4.320 -0.001 0.000 0.254 10 A C 1.265 178.775 177.584 -0.123 0.000 1.091 10 A CA -0.412 51.583 52.037 -0.070 0.000 0.768 10 A CB 0.103 19.077 19.000 -0.043 0.000 1.028 10 A HN 0.756 nan 8.150 nan 0.000 0.498 11 V N 1.994 121.764 119.914 -0.241 0.000 2.795 11 V HA 0.208 4.327 4.120 -0.001 0.000 0.243 11 V C 1.064 177.025 176.094 -0.222 0.000 1.069 11 V CA 1.733 63.801 62.300 -0.386 0.000 1.089 11 V CB -0.076 31.280 31.823 -0.778 0.000 0.756 11 V HN 1.130 nan 8.190 nan 0.000 0.471 12 S N -1.489 114.120 115.700 -0.152 0.000 2.692 12 S HA 0.255 4.724 4.470 -0.001 0.000 0.266 12 S C -1.722 172.849 174.600 -0.048 0.000 1.012 12 S CA -0.016 58.135 58.200 -0.081 0.000 0.903 12 S CB 0.965 64.120 63.200 -0.075 0.000 1.164 12 S HN 0.677 nan 8.310 nan 0.000 0.472 13 V N 1.572 121.476 119.914 -0.016 0.000 2.472 13 V HA 0.902 5.022 4.120 -0.001 0.000 0.290 13 V C 1.624 177.744 176.094 0.043 0.000 1.037 13 V CA 0.169 62.481 62.300 0.020 0.000 0.908 13 V CB 0.420 32.251 31.823 0.013 0.000 0.985 13 V HN 1.613 nan 8.190 nan 0.000 0.454 14 A N 3.434 126.323 122.820 0.115 0.000 1.940 14 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 14 A C 2.039 179.637 177.584 0.025 0.000 1.190 14 A CA 2.465 54.541 52.037 0.065 0.000 0.647 14 A CB -0.762 18.287 19.000 0.081 0.000 0.821 14 A HN 0.960 nan 8.150 nan 0.000 0.457 15 K N -0.659 119.767 120.400 0.043 0.000 2.160 15 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 15 K C 1.188 177.795 176.600 0.012 0.000 1.047 15 K CA 1.493 57.794 56.287 0.023 0.000 0.930 15 K CB -0.259 32.258 32.500 0.028 0.000 0.720 15 K HN 0.433 nan 8.250 nan 0.000 0.450 16 N N 0.346 119.052 118.700 0.011 0.000 2.467 16 N HA -0.002 4.738 4.740 -0.001 0.000 0.184 16 N C -0.494 175.018 175.510 0.003 0.000 1.106 16 N CA 0.433 53.487 53.050 0.006 0.000 0.892 16 N CB 0.099 38.589 38.487 0.005 0.000 0.969 16 N HN -0.023 nan 8.380 nan 0.000 0.454 17 L N 1.015 122.236 121.223 -0.003 0.000 2.278 17 L HA 0.354 4.694 4.340 -0.001 0.000 0.287 17 L C 0.531 177.399 176.870 -0.003 0.000 1.072 17 L CA -0.683 54.153 54.840 -0.006 0.000 0.819 17 L CB 0.412 42.458 42.059 -0.021 0.000 1.176 17 L HN -0.046 nan 8.230 nan 0.000 0.435 18 A N 3.272 126.095 122.820 0.005 0.000 2.371 18 A HA 0.695 5.015 4.320 -0.001 0.000 0.257 18 A C 0.566 178.157 177.584 0.011 0.000 1.089 18 A CA -0.268 51.775 52.037 0.010 0.000 0.794 18 A CB 0.267 19.277 19.000 0.016 0.000 1.029 18 A HN 0.848 nan 8.150 nan 0.000 0.488 19 A N 2.230 125.058 122.820 0.012 0.000 2.563 19 A HA 0.291 4.611 4.320 -0.001 0.000 0.256 19 A C 1.011 178.616 177.584 0.036 0.000 1.056 19 A CA 0.867 52.914 52.037 0.018 0.000 0.775 19 A CB -0.905 18.104 19.000 0.016 0.000 0.973 19 A HN 1.654 nan 8.150 nan 0.000 0.516 20 N N -0.553 118.174 118.700 0.046 0.000 2.708 20 N HA -0.192 4.548 4.740 -0.001 0.000 0.251 20 N C -0.354 175.217 175.510 0.102 0.000 1.123 20 N CA 1.727 54.835 53.050 0.096 0.000 0.739 20 N CB -0.794 37.767 38.487 0.124 0.000 1.113 20 N HN 0.879 nan 8.380 nan 0.000 0.561 21 E N 0.731 120.957 120.200 0.043 0.000 2.063 21 E HA 0.352 4.701 4.350 -0.001 0.000 0.265 21 E C -2.453 174.148 176.600 0.001 0.000 0.919 21 E CA -2.205 54.220 56.400 0.041 0.000 0.756 21 E CB 0.814 30.536 29.700 0.037 0.000 1.120 21 E HN 0.180 nan 8.360 nan 0.000 0.414 22 P HA 0.061 nan 4.420 nan 0.000 0.269 22 P C -0.744 176.580 177.300 0.039 0.000 1.209 22 P CA -0.239 62.832 63.100 -0.048 0.000 0.776 22 P CB 1.016 32.651 31.700 -0.108 0.000 0.876 23 S N 1.196 116.943 115.700 0.079 0.000 2.552 23 S HA 0.334 4.804 4.470 -0.001 0.000 0.314 23 S C -0.048 174.680 174.600 0.213 0.000 1.099 23 S CA -0.443 57.825 58.200 0.115 0.000 1.070 23 S CB 0.896 64.146 63.200 0.084 0.000 0.998 23 S HN 0.355 nan 8.310 nan 0.000 0.474 24 S N 2.935 118.740 115.700 0.174 0.000 2.585 24 S HA 0.752 5.222 4.470 -0.001 0.000 0.273 24 S C -0.361 174.422 174.600 0.306 0.000 1.339 24 S CA -0.320 57.982 58.200 0.171 0.000 1.028 24 S CB 0.035 63.287 63.200 0.087 0.000 0.906 24 S HN 0.640 nan 8.310 nan 0.000 0.528 25 F N -1.631 118.342 119.950 0.038 0.000 2.807 25 F HA 0.637 5.164 4.527 -0.001 0.000 0.316 25 F C -0.780 175.060 175.800 0.066 0.000 1.162 25 F CA -1.181 56.847 58.000 0.046 0.000 0.910 25 F CB 0.800 39.822 39.000 0.036 0.000 1.314 25 F HN 0.508 nan 8.300 nan 0.000 0.454 26 T N -0.418 114.227 114.554 0.150 0.000 2.856 26 T HA 0.765 5.115 4.350 -0.001 0.000 0.283 26 T C -1.685 173.167 174.700 0.254 0.000 1.008 26 T CA -0.711 61.414 62.100 0.042 0.000 0.997 26 T CB 1.870 70.775 68.868 0.061 0.000 0.992 26 T HN 1.286 nan 8.240 nan 0.000 0.454 27 Y N 2.728 123.021 120.300 -0.012 0.000 2.457 27 Y HA 0.396 4.946 4.550 -0.001 0.000 0.322 27 Y C -2.642 173.288 175.900 0.050 0.000 1.218 27 Y CA -1.697 56.459 58.100 0.093 0.000 1.116 27 Y CB 2.189 40.799 38.460 0.249 0.000 1.335 27 Y HN 0.497 nan 8.280 nan 0.000 0.452 28 P HA 0.135 nan 4.420 nan 0.000 0.255 28 P C -1.185 175.918 177.300 -0.329 0.000 1.301 28 P CA 0.858 63.464 63.100 -0.823 0.000 0.817 28 P CB 0.268 31.531 31.700 -0.727 0.000 1.259 29 D N -3.737 116.581 120.400 -0.137 0.000 2.639 29 D HA 0.062 4.702 4.640 -0.001 0.000 0.271 29 D C 0.847 177.137 176.300 -0.017 0.000 1.254 29 D CA -0.542 53.418 54.000 -0.066 0.000 0.810 29 D CB -0.193 40.561 40.800 -0.077 0.000 1.351 29 D HN -0.262 nan 8.370 nan 0.000 0.427 30 T N -2.496 112.056 114.554 -0.003 0.000 2.996 30 T HA -0.085 4.265 4.350 -0.001 0.000 0.271 30 T C 1.158 175.858 174.700 0.000 0.000 1.126 30 T CA 1.235 63.340 62.100 0.009 0.000 1.103 30 T CB -0.460 68.415 68.868 0.011 0.000 0.870 30 T HN 0.246 nan 8.240 nan 0.000 0.528 31 S N 0.571 116.265 115.700 -0.010 0.000 2.556 31 S HA 0.313 4.783 4.470 -0.001 0.000 0.216 31 S C 0.735 175.332 174.600 -0.005 0.000 0.970 31 S CA -0.336 57.860 58.200 -0.006 0.000 0.912 31 S CB 0.206 63.401 63.200 -0.009 0.000 0.790 31 S HN 0.523 nan 8.310 nan 0.000 0.504 32 S N 3.986 119.677 115.700 -0.016 0.000 2.516 32 S HA 0.367 4.836 4.470 -0.001 0.000 0.268 32 S C -2.895 171.668 174.600 -0.062 0.000 1.251 32 S CA -1.868 56.319 58.200 -0.022 0.000 1.153 32 S CB 0.521 63.712 63.200 -0.016 0.000 1.009 32 S HN 0.074 nan 8.310 nan 0.000 0.479 33 P HA 0.377 nan 4.420 nan 0.000 0.281 33 P C -0.630 176.532 177.300 -0.230 0.000 1.252 33 P CA -0.282 62.739 63.100 -0.130 0.000 0.778 33 P CB 0.588 32.245 31.700 -0.071 0.000 0.895 34 C N 2.426 121.461 119.300 -0.442 0.000 3.213 34 C HA 0.793 5.252 4.460 -0.001 0.000 0.319 34 C C 0.043 174.710 174.990 -0.540 0.000 1.386 34 C CA -0.490 58.157 59.018 -0.619 0.000 1.494 34 C CB 2.027 29.075 27.740 -1.153 0.000 1.905 34 C HN 0.558 nan 8.230 nan 0.000 0.456 35 V N -1.249 118.522 119.914 -0.239 0.000 2.932 35 V HA 0.967 5.087 4.120 -0.001 0.000 0.307 35 V C -0.522 175.790 176.094 0.363 0.000 1.147 35 V CA -0.485 61.895 62.300 0.133 0.000 0.951 35 V CB 1.176 33.093 31.823 0.156 0.000 1.031 35 V HN 1.398 nan 8.190 nan 0.000 0.426 36 A N 2.656 125.709 122.820 0.389 0.000 2.340 36 A HA 0.991 5.311 4.320 -0.001 0.000 0.331 36 A C -0.724 176.904 177.584 0.075 0.000 1.140 36 A CA -0.706 51.458 52.037 0.211 0.000 0.801 36 A CB 1.923 20.958 19.000 0.058 0.000 1.234 36 A HN 2.156 nan 8.150 nan 0.000 0.469 37 V N 1.889 121.818 119.914 0.026 0.000 2.891 37 V HA 0.483 4.602 4.120 -0.001 0.000 0.304 37 V C -0.798 175.284 176.094 -0.021 0.000 1.171 37 V CA -0.742 61.530 62.300 -0.047 0.000 0.943 37 V CB 2.007 33.699 31.823 -0.218 0.000 1.037 37 V HN 0.950 nan 8.190 nan 0.000 0.427 38 K N 5.918 126.304 120.400 -0.023 0.000 2.250 38 K HA 0.416 4.736 4.320 -0.001 0.000 0.280 38 K C 0.763 177.369 176.600 0.010 0.000 1.098 38 K CA -0.465 55.812 56.287 -0.017 0.000 0.916 38 K CB 0.832 33.317 32.500 -0.026 0.000 1.209 38 K HN 0.808 nan 8.250 nan 0.000 0.461 39 L N 2.862 124.103 121.223 0.030 0.000 2.131 39 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 39 L C 1.570 178.468 176.870 0.046 0.000 1.092 39 L CA 1.601 56.480 54.840 0.064 0.000 0.759 39 L CB -0.321 41.787 42.059 0.081 0.000 0.903 39 L HN 1.124 nan 8.230 nan 0.000 0.435 40 G N -1.114 107.698 108.800 0.020 0.000 2.284 40 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 40 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 40 G C 0.188 175.093 174.900 0.007 0.000 1.009 40 G CA -0.108 44.999 45.100 0.013 0.000 0.625 40 G HN 0.622 nan 8.290 nan 0.000 0.501 41 A N 1.218 124.046 122.820 0.013 0.000 2.422 41 A HA 0.848 5.167 4.320 -0.001 0.000 0.302 41 A C -2.571 175.020 177.584 0.011 0.000 1.041 41 A CA -1.045 50.998 52.037 0.010 0.000 0.708 41 A CB 2.009 21.018 19.000 0.014 0.000 1.257 41 A HN 0.267 nan 8.150 nan 0.000 0.414 42 P HA 0.263 nan 4.420 nan 0.000 0.266 42 P C -0.238 177.071 177.300 0.015 0.000 1.193 42 P CA 0.408 63.509 63.100 0.001 0.000 0.770 42 P CB 0.677 32.374 31.700 -0.005 0.000 0.836 43 V N -1.131 118.794 119.914 0.018 0.000 3.087 43 V HA 0.580 4.700 4.120 -0.001 0.000 0.306 43 V C -2.974 173.135 176.094 0.025 0.000 1.187 43 V CA -2.980 59.340 62.300 0.033 0.000 0.999 43 V CB 1.239 33.097 31.823 0.059 0.000 1.049 43 V HN 0.235 nan 8.190 nan 0.000 0.431 44 P HA 0.436 nan 4.420 nan 0.000 0.268 44 P C 1.001 178.312 177.300 0.019 0.000 1.204 44 P CA 1.777 64.890 63.100 0.022 0.000 0.768 44 P CB 0.924 32.641 31.700 0.027 0.000 0.842 45 G N 1.854 110.656 108.800 0.003 0.000 2.225 45 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.254 45 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.254 45 G C 0.646 175.530 174.900 -0.026 0.000 0.988 45 G CA -0.138 44.955 45.100 -0.012 0.000 0.625 45 G HN 0.905 nan 8.290 nan 0.000 0.527 46 G N -0.300 108.491 108.800 -0.017 0.000 2.483 46 G HA2 0.672 4.632 3.960 -0.001 0.000 0.248 46 G HA3 0.672 4.632 3.960 -0.001 0.000 0.248 46 G C 0.429 175.296 174.900 -0.055 0.000 1.248 46 G CA 0.647 45.728 45.100 -0.032 0.000 0.838 46 G HN 1.585 nan 8.290 nan 0.000 0.566 47 V N 0.135 119.999 119.914 -0.084 0.000 3.229 47 V HA 1.055 5.174 4.120 -0.001 0.000 0.310 47 V C 0.789 176.736 176.094 -0.246 0.000 1.206 47 V CA -0.033 62.199 62.300 -0.113 0.000 1.051 47 V CB 0.992 32.781 31.823 -0.057 0.000 1.183 47 V HN 2.416 nan 8.190 nan 0.000 0.466 48 G N 0.118 108.632 108.800 -0.477 0.000 2.592 48 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.684 48 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.684 48 G C -1.794 172.746 174.900 -0.601 0.000 1.291 48 G CA -0.092 44.443 45.100 -0.941 0.000 0.891 48 G HN 0.863 nan 8.290 nan 0.000 0.544 49 P HA 0.006 nan 4.420 nan 0.000 0.222 49 P C 0.657 177.882 177.300 -0.126 0.000 1.147 49 P CA 1.980 64.962 63.100 -0.197 0.000 0.790 49 P CB 0.192 31.825 31.700 -0.112 0.000 0.780 50 D N -0.559 119.756 120.400 -0.141 0.000 2.440 50 D HA 0.021 4.660 4.640 -0.001 0.000 0.216 50 D C -0.089 176.164 176.300 -0.078 0.000 1.150 50 D CA -0.221 53.728 54.000 -0.084 0.000 0.832 50 D CB -0.549 40.212 40.800 -0.065 0.000 0.992 50 D HN -0.192 nan 8.370 nan 0.000 0.502 51 D N 1.389 121.724 120.400 -0.108 0.000 2.737 51 D HA -0.196 4.444 4.640 -0.001 0.000 0.233 51 D C -0.213 176.052 176.300 -0.058 0.000 1.155 51 D CA 1.157 55.108 54.000 -0.081 0.000 0.667 51 D CB -0.755 40.018 40.800 -0.046 0.000 1.060 51 D HN 0.590 nan 8.370 nan 0.000 0.427 52 D N -0.897 119.461 120.400 -0.069 0.000 2.540 52 D HA 0.107 4.747 4.640 -0.001 0.000 0.229 52 D C 0.658 176.941 176.300 -0.029 0.000 1.250 52 D CA -0.261 53.720 54.000 -0.032 0.000 0.817 52 D CB -0.060 40.728 40.800 -0.019 0.000 1.060 52 D HN 0.266 nan 8.370 nan 0.000 0.508 53 I N 1.906 122.436 120.570 -0.066 0.000 2.315 53 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 53 I C 0.258 176.346 176.117 -0.049 0.000 1.006 53 I CA -0.940 60.323 61.300 -0.062 0.000 1.265 53 I CB 1.536 39.471 38.000 -0.109 0.000 1.387 53 I HN -0.100 nan 8.210 nan 0.000 0.475 54 V N 3.212 123.120 119.914 -0.011 0.000 3.126 54 V HA 1.037 5.157 4.120 -0.001 0.000 0.314 54 V C -0.417 175.643 176.094 -0.057 0.000 1.138 54 V CA -0.720 61.551 62.300 -0.048 0.000 1.034 54 V CB 1.855 33.713 31.823 0.058 0.000 1.075 54 V HN 0.783 nan 8.190 nan 0.000 0.442 55 A N 0.806 123.469 122.820 -0.263 0.000 2.547 55 A HA 0.929 5.249 4.320 -0.001 0.000 0.297 55 A C -1.772 175.535 177.584 -0.461 0.000 1.056 55 A CA -0.553 51.410 52.037 -0.123 0.000 0.688 55 A CB 1.508 20.542 19.000 0.057 0.000 1.282 55 A HN 1.067 nan 8.150 nan 0.000 0.400 56 Y N -0.079 120.183 120.300 -0.063 0.000 2.615 56 Y HA 0.650 5.200 4.550 -0.001 0.000 0.341 56 Y C 0.672 176.397 175.900 -0.293 0.000 1.089 56 Y CA -0.455 57.508 58.100 -0.228 0.000 1.049 56 Y CB 2.117 40.293 38.460 -0.474 0.000 1.296 56 Y HN 0.762 nan 8.280 nan 0.000 0.470 57 S N 0.416 116.052 115.700 -0.107 0.000 2.545 57 S HA 0.280 4.749 4.470 -0.001 0.000 0.275 57 S C 0.606 175.065 174.600 -0.236 0.000 1.299 57 S CA -0.383 57.724 58.200 -0.156 0.000 1.048 57 S CB 0.757 63.904 63.200 -0.089 0.000 0.938 57 S HN 0.747 nan 8.310 nan 0.000 0.496 58 V N 3.636 123.426 119.914 -0.207 0.000 3.623 58 V HA 0.372 4.492 4.120 -0.001 0.000 0.271 58 V C 0.431 176.448 176.094 -0.129 0.000 1.248 58 V CA 0.157 62.339 62.300 -0.197 0.000 1.156 58 V CB -1.116 30.660 31.823 -0.078 0.000 0.870 58 V HN 0.709 nan 8.190 nan 0.000 0.453 59 L N 1.355 122.510 121.223 -0.112 0.000 2.290 59 L HA 0.331 4.670 4.340 -0.001 0.000 0.284 59 L C 0.457 177.271 176.870 -0.093 0.000 1.078 59 L CA -0.362 54.426 54.840 -0.087 0.000 0.815 59 L CB 1.131 43.175 42.059 -0.025 0.000 1.162 59 L HN 0.250 nan 8.230 nan 0.000 0.435 60 C N 3.157 122.416 119.300 -0.069 0.000 2.648 60 C HA 0.068 4.528 4.460 -0.001 0.000 0.415 60 C C 1.968 176.990 174.990 0.053 0.000 1.366 60 C CA -0.122 58.920 59.018 0.040 0.000 1.756 60 C CB -0.001 27.824 27.740 0.141 0.000 2.549 60 C HN 0.981 nan 8.230 nan 0.000 0.597 61 T N 1.738 116.363 114.554 0.118 0.000 3.163 61 T HA -0.110 4.240 4.350 -0.001 0.000 0.260 61 T C 1.525 176.388 174.700 0.273 0.000 1.156 61 T CA 1.454 63.675 62.100 0.201 0.000 1.072 61 T CB -0.552 68.398 68.868 0.136 0.000 0.937 61 T HN 0.937 nan 8.240 nan 0.000 0.528 62 H N 1.168 120.335 119.070 0.161 0.000 2.268 62 H HA 0.176 4.732 4.556 -0.001 0.000 0.304 62 H C 1.309 176.707 175.328 0.116 0.000 1.064 62 H CA 1.167 57.292 56.048 0.127 0.000 1.316 62 H CB 0.048 29.882 29.762 0.120 0.000 1.386 62 H HN 0.362 nan 8.280 nan 0.000 0.496 63 M N -0.900 118.667 119.600 -0.053 0.000 2.511 63 M HA 0.180 4.660 4.480 -0.001 0.000 0.387 63 M C 0.829 176.811 176.300 -0.529 0.000 1.112 63 M CA 0.543 55.749 55.300 -0.157 0.000 0.921 63 M CB 2.325 34.845 32.600 -0.132 0.000 1.501 63 M HN 0.588 nan 8.290 nan 0.000 0.538 64 G N 0.741 108.975 108.800 -0.944 0.000 2.199 64 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 64 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 64 G C 0.182 174.722 174.900 -0.601 0.000 0.982 64 G CA -0.158 43.989 45.100 -1.587 0.000 0.632 64 G HN 0.487 nan 8.290 nan 0.000 0.529 65 c N 2.475 120.888 118.600 -0.313 0.000 2.634 65 c HA 0.428 4.998 4.570 -0.001 0.000 0.417 65 c C -1.175 172.846 174.090 -0.114 0.000 1.334 65 c CA -0.576 55.650 56.329 -0.172 0.000 1.829 65 c CB 0.507 42.940 42.510 -0.129 0.000 2.665 65 c HN 0.402 nan 8.230 nan 0.000 0.614 66 P HA 0.220 nan 4.420 nan 0.000 0.276 66 P C -0.107 177.203 177.300 0.017 0.000 1.230 66 P CA 0.199 63.281 63.100 -0.031 0.000 0.776 66 P CB 0.530 32.219 31.700 -0.018 0.000 0.888 67 T N -0.634 113.958 114.554 0.062 0.000 2.934 67 T HA 0.624 4.973 4.350 -0.001 0.000 0.283 67 T C 0.036 174.867 174.700 0.219 0.000 1.005 67 T CA -0.700 61.494 62.100 0.157 0.000 1.041 67 T CB 0.652 69.665 68.868 0.240 0.000 1.042 67 T HN 0.340 nan 8.240 nan 0.000 0.505 68 S N 0.963 116.798 115.700 0.224 0.000 2.537 68 S HA 0.481 4.951 4.470 -0.001 0.000 0.301 68 S C -1.048 173.685 174.600 0.221 0.000 1.092 68 S CA -1.027 57.297 58.200 0.206 0.000 1.048 68 S CB 0.856 64.119 63.200 0.104 0.000 1.053 68 S HN 0.810 nan 8.310 nan 0.000 0.501 69 Y N 1.926 122.233 120.300 0.013 0.000 2.350 69 Y HA 0.329 4.879 4.550 -0.001 0.000 0.340 69 Y C -0.222 175.563 175.900 -0.192 0.000 1.006 69 Y CA -0.373 57.558 58.100 -0.282 0.000 1.166 69 Y CB 0.748 39.029 38.460 -0.299 0.000 1.168 69 Y HN 0.777 nan 8.280 nan 0.000 0.502 70 D N 4.024 123.975 120.400 -0.749 0.000 2.428 70 D HA 0.108 4.748 4.640 -0.001 0.000 0.221 70 D C 0.387 176.184 176.300 -0.838 0.000 1.123 70 D CA 0.145 53.810 54.000 -0.558 0.000 0.869 70 D CB 1.489 42.083 40.800 -0.343 0.000 1.032 70 D HN 0.741 nan 8.370 nan 0.000 0.506 71 S N 1.793 117.145 115.700 -0.580 0.000 2.400 71 S HA -0.191 4.279 4.470 -0.001 0.000 0.232 71 S C 2.039 176.494 174.600 -0.241 0.000 1.025 71 S CA 1.427 59.401 58.200 -0.377 0.000 0.993 71 S CB -0.049 63.109 63.200 -0.071 0.000 0.808 71 S HN 0.701 nan 8.310 nan 0.000 0.478 72 S N 1.996 117.576 115.700 -0.199 0.000 2.383 72 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 72 S C 1.812 176.330 174.600 -0.137 0.000 1.026 72 S CA 1.291 59.414 58.200 -0.129 0.000 0.981 72 S CB -0.484 62.656 63.200 -0.100 0.000 0.818 72 S HN 0.588 nan 8.310 nan 0.000 0.472 73 S N 0.512 116.096 115.700 -0.193 0.000 2.524 73 S HA 0.340 4.810 4.470 -0.001 0.000 0.215 73 S C 0.370 174.860 174.600 -0.184 0.000 0.986 73 S CA -0.346 57.759 58.200 -0.159 0.000 0.911 73 S CB -0.534 62.580 63.200 -0.143 0.000 0.805 73 S HN 0.512 nan 8.310 nan 0.000 0.501 74 K N 1.928 122.141 120.400 -0.310 0.000 3.150 74 K HA -0.142 4.177 4.320 -0.001 0.000 0.267 74 K C -0.274 176.192 176.600 -0.222 0.000 1.028 74 K CA 0.960 57.092 56.287 -0.259 0.000 0.753 74 K CB -2.532 29.964 32.500 -0.007 0.000 1.288 74 K HN 0.808 nan 8.250 nan 0.000 0.473 75 T N -3.020 111.280 114.554 -0.423 0.000 2.901 75 T HA 0.720 5.069 4.350 -0.001 0.000 0.293 75 T C -0.477 174.001 174.700 -0.369 0.000 1.084 75 T CA -0.952 61.006 62.100 -0.237 0.000 1.008 75 T CB 1.318 70.116 68.868 -0.117 0.000 1.170 75 T HN 0.086 nan 8.240 nan 0.000 0.509 76 F N 1.202 121.196 119.950 0.073 0.000 2.411 76 F HA 0.608 5.135 4.527 -0.001 0.000 0.352 76 F C 0.652 176.531 175.800 0.131 0.000 1.123 76 F CA -0.535 57.545 58.000 0.134 0.000 1.044 76 F CB 2.039 41.131 39.000 0.152 0.000 1.135 76 F HN 0.565 nan 8.300 nan 0.000 0.461 77 S N 2.249 118.078 115.700 0.215 0.000 2.475 77 S HA 0.398 4.868 4.470 -0.001 0.000 0.298 77 S C -0.993 173.692 174.600 0.142 0.000 1.119 77 S CA -0.689 57.588 58.200 0.129 0.000 1.085 77 S CB 1.548 64.781 63.200 0.054 0.000 1.028 77 S HN 0.758 nan 8.310 nan 0.000 0.489 78 C N 6.260 125.616 119.300 0.093 0.000 2.264 78 C HA 0.551 5.010 4.460 -0.001 0.000 0.324 78 C C -1.246 173.693 174.990 -0.085 0.000 1.267 78 C CA -2.153 56.889 59.018 0.040 0.000 1.618 78 C CB 0.441 28.228 27.740 0.078 0.000 2.278 78 C HN 0.712 nan 8.230 nan 0.000 0.499 79 P HA 0.016 nan 4.420 nan 0.000 0.233 79 P C 1.371 178.363 177.300 -0.513 0.000 1.167 79 P CA 0.994 63.971 63.100 -0.205 0.000 0.770 79 P CB -0.004 31.642 31.700 -0.090 0.000 0.837 80 c N -0.848 117.433 118.600 -0.531 0.000 2.489 80 c HA -0.019 4.550 4.570 -0.001 0.000 0.279 80 c C 1.837 175.146 174.090 -1.302 0.000 1.266 80 c CA 1.010 56.848 56.329 -0.818 0.000 1.707 80 c CB -1.924 40.175 42.510 -0.686 0.000 2.059 80 c HN 0.391 nan 8.230 nan 0.000 0.481 81 H N -2.456 116.299 119.070 -0.525 0.000 2.750 81 H HA 0.340 4.896 4.556 -0.001 0.000 0.252 81 H C 0.052 175.161 175.328 -0.364 0.000 1.176 81 H CA -0.425 55.345 56.048 -0.463 0.000 0.987 81 H CB -0.237 29.460 29.762 -0.108 0.000 1.810 81 H HN 0.268 nan 8.280 nan 0.000 0.630 82 F N -0.184 119.759 119.950 -0.012 0.000 3.080 82 F HA -0.274 4.253 4.527 -0.000 0.000 0.292 82 F C -0.075 175.672 175.800 -0.087 0.000 0.891 82 F CA 0.432 58.406 58.000 -0.043 0.000 1.086 82 F CB -2.506 36.470 39.000 -0.039 0.000 1.095 82 F HN 0.091 nan 8.300 nan 0.000 0.633 83 T N 0.383 114.905 114.554 -0.053 0.000 2.889 83 T HA 0.441 4.791 4.350 -0.001 0.000 0.291 83 T C 0.028 174.547 174.700 -0.303 0.000 0.995 83 T CA -0.341 61.625 62.100 -0.224 0.000 1.092 83 T CB 2.035 70.721 68.868 -0.304 0.000 0.954 83 T HN 0.363 nan 8.240 nan 0.000 0.506 84 E N 1.613 121.549 120.200 -0.439 0.000 2.256 84 E HA 0.511 4.861 4.350 -0.001 0.000 0.268 84 E C -1.553 174.774 176.600 -0.455 0.000 0.877 84 E CA -0.658 55.558 56.400 -0.307 0.000 0.757 84 E CB 0.903 30.529 29.700 -0.124 0.000 1.183 84 E HN 0.419 nan 8.360 nan 0.000 0.418 85 F N 1.892 121.879 119.950 0.062 0.000 2.480 85 F HA 0.296 4.823 4.527 -0.000 0.000 0.329 85 F C 0.236 176.066 175.800 0.051 0.000 1.091 85 F CA -0.948 57.083 58.000 0.052 0.000 0.972 85 F CB 1.460 40.483 39.000 0.037 0.000 1.150 85 F HN 0.325 nan 8.300 nan 0.000 0.467 86 D N 1.780 122.305 120.400 0.209 0.000 2.313 86 D HA 0.339 4.979 4.640 -0.001 0.000 0.239 86 D C 0.696 177.079 176.300 0.139 0.000 1.142 86 D CA 0.070 54.148 54.000 0.131 0.000 0.847 86 D CB 1.762 42.621 40.800 0.099 0.000 1.082 86 D HN 0.658 nan 8.370 nan 0.000 0.480 87 A N 3.998 126.902 122.820 0.140 0.000 2.119 87 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 87 A C 1.575 179.330 177.584 0.286 0.000 1.153 87 A CA 0.930 53.084 52.037 0.196 0.000 0.692 87 A CB -0.071 19.112 19.000 0.305 0.000 0.799 87 A HN 0.667 nan 8.150 nan 0.000 0.458 88 E N -0.689 119.623 120.200 0.187 0.000 2.474 88 E HA 0.041 4.391 4.350 -0.001 0.000 0.194 88 E C 0.029 176.715 176.600 0.144 0.000 1.041 88 E CA 0.135 56.629 56.400 0.157 0.000 0.874 88 E CB 0.267 30.029 29.700 0.102 0.000 0.914 88 E HN 0.158 nan 8.360 nan 0.000 0.498 89 K N 0.387 120.881 120.400 0.157 0.000 3.167 89 K HA 0.310 4.629 4.320 -0.001 0.000 0.208 89 K C -0.238 176.469 176.600 0.178 0.000 1.159 89 K CA -0.357 56.013 56.287 0.137 0.000 1.018 89 K CB 0.918 33.481 32.500 0.106 0.000 0.927 89 K HN 0.082 nan 8.250 nan 0.000 0.476 90 A N 0.471 123.434 122.820 0.239 0.000 2.748 90 A HA -0.204 4.116 4.320 -0.001 0.000 0.297 90 A C 1.092 178.892 177.584 0.360 0.000 1.508 90 A CA 1.387 53.596 52.037 0.288 0.000 0.799 90 A CB -2.219 16.873 19.000 0.153 0.000 1.011 90 A HN 0.898 nan 8.150 nan 0.000 0.500 91 G N -2.180 106.818 108.800 0.329 0.000 2.143 91 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.249 91 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.249 91 G C 0.068 175.115 174.900 0.246 0.000 0.981 91 G CA 1.163 46.363 45.100 0.166 0.000 0.665 91 G HN 1.907 nan 8.290 nan 0.000 0.528 92 Q N -0.183 119.748 119.800 0.217 0.000 2.304 92 Q HA 0.332 4.671 4.340 -0.001 0.000 0.301 92 Q C 0.904 177.046 176.000 0.237 0.000 1.063 92 Q CA -0.046 55.877 55.803 0.200 0.000 0.947 92 Q CB 0.264 29.080 28.738 0.129 0.000 1.201 92 Q HN 0.542 nan 8.270 nan 0.000 0.389 93 M N 5.700 125.429 119.600 0.214 0.000 2.194 93 M HA 0.084 4.563 4.480 -0.001 0.000 0.347 93 M C 0.030 176.304 176.300 -0.042 0.000 1.439 93 M CA 0.026 55.342 55.300 0.025 0.000 1.131 93 M CB 0.497 33.092 32.600 -0.009 0.000 1.733 93 M HN 0.828 nan 8.290 nan 0.000 0.467 94 I N 3.737 124.250 120.570 -0.094 0.000 2.233 94 I HA -0.070 4.099 4.170 -0.001 0.000 0.243 94 I C 0.757 176.826 176.117 -0.081 0.000 1.093 94 I CA 0.536 61.798 61.300 -0.064 0.000 1.380 94 I CB 0.193 38.156 38.000 -0.061 0.000 1.067 94 I HN 0.733 nan 8.210 nan 0.000 0.413 95 C N 0.133 119.353 119.300 -0.133 0.000 3.171 95 C HA 0.729 5.188 4.460 -0.001 0.000 0.336 95 C C -0.202 174.690 174.990 -0.163 0.000 1.198 95 C CA 0.256 59.208 59.018 -0.110 0.000 1.319 95 C CB 0.687 28.381 27.740 -0.075 0.000 1.682 95 C HN 0.706 nan 8.230 nan 0.000 0.497 96 G N 3.976 112.699 108.800 -0.129 0.000 2.362 96 G HA2 0.262 4.222 3.960 -0.001 0.000 0.288 96 G HA3 0.262 4.222 3.960 -0.001 0.000 0.288 96 G C -0.573 174.228 174.900 -0.165 0.000 1.305 96 G CA -0.016 44.989 45.100 -0.159 0.000 0.910 96 G HN 0.623 nan 8.290 nan 0.000 0.518 97 E N -0.417 119.621 120.200 -0.270 0.000 2.498 97 E HA 0.422 4.771 4.350 -0.001 0.000 0.203 97 E C 1.343 177.746 176.600 -0.328 0.000 1.013 97 E CA 0.499 56.675 56.400 -0.374 0.000 0.927 97 E CB 0.941 30.254 29.700 -0.644 0.000 1.012 97 E HN 0.860 nan 8.360 nan 0.000 0.482 98 A N 1.316 124.045 122.820 -0.153 0.000 2.346 98 A HA 0.308 4.628 4.320 -0.001 0.000 0.252 98 A C 1.109 178.755 177.584 0.103 0.000 1.089 98 A CA 0.304 52.403 52.037 0.103 0.000 0.797 98 A CB 0.239 19.418 19.000 0.298 0.000 1.047 98 A HN 0.122 nan 8.150 nan 0.000 0.494 99 T N -2.722 111.920 114.554 0.147 0.000 3.200 99 T HA 0.613 4.963 4.350 -0.001 0.000 0.284 99 T C -0.015 174.755 174.700 0.117 0.000 1.009 99 T CA 0.496 62.662 62.100 0.109 0.000 0.907 99 T CB -0.389 68.535 68.868 0.092 0.000 1.120 99 T HN 1.786 nan 8.240 nan 0.000 0.534 100 A N 0.448 123.363 122.820 0.159 0.000 2.610 100 A HA 0.670 4.990 4.320 -0.001 0.000 0.291 100 A C -1.507 176.194 177.584 0.195 0.000 1.086 100 A CA -0.871 51.250 52.037 0.141 0.000 0.677 100 A CB 0.934 19.995 19.000 0.102 0.000 1.278 100 A HN 0.182 nan 8.150 nan 0.000 0.414 101 D N -0.043 120.444 120.400 0.145 0.000 2.363 101 D HA 0.362 5.002 4.640 -0.001 0.000 0.240 101 D C 0.138 176.402 176.300 -0.060 0.000 1.236 101 D CA 0.140 54.228 54.000 0.145 0.000 0.927 101 D CB 0.406 41.278 40.800 0.121 0.000 1.150 101 D HN 0.435 nan 8.370 nan 0.000 0.458 102 L N 2.139 123.166 121.223 -0.327 0.000 2.410 102 L HA 0.257 4.596 4.340 -0.001 0.000 0.273 102 L C -2.301 174.483 176.870 -0.144 0.000 1.152 102 L CA -1.152 53.318 54.840 -0.617 0.000 0.855 102 L CB 0.394 41.877 42.059 -0.961 0.000 1.129 102 L HN 0.186 nan 8.230 nan 0.000 0.463 103 P HA 0.044 nan 4.420 nan 0.000 0.261 103 P C -1.315 176.001 177.300 0.026 0.000 1.183 103 P CA 0.253 63.341 63.100 -0.020 0.000 0.761 103 P CB 0.288 31.975 31.700 -0.022 0.000 0.785 104 R N 3.234 123.721 120.500 -0.021 0.000 2.338 104 R HA 0.432 4.771 4.340 -0.001 0.000 0.317 104 R C -1.136 175.045 176.300 -0.198 0.000 0.968 104 R CA -0.781 55.193 56.100 -0.211 0.000 0.849 104 R CB 0.844 31.006 30.300 -0.229 0.000 1.128 104 R HN 0.188 nan 8.270 nan 0.000 0.448 105 V N 6.597 126.367 119.914 -0.240 0.000 2.461 105 V HA 0.201 4.320 4.120 -0.001 0.000 0.275 105 V C 0.363 176.332 176.094 -0.209 0.000 1.047 105 V CA -0.540 61.664 62.300 -0.159 0.000 0.955 105 V CB 1.215 33.012 31.823 -0.043 0.000 0.988 105 V HN 0.655 nan 8.190 nan 0.000 0.471 106 L N 6.535 127.633 121.223 -0.208 0.000 2.319 106 L HA 0.449 4.789 4.340 -0.001 0.000 0.280 106 L C -0.371 176.377 176.870 -0.202 0.000 1.099 106 L CA -0.078 54.649 54.840 -0.188 0.000 0.828 106 L CB 0.405 42.364 42.059 -0.168 0.000 1.150 106 L HN 0.413 nan 8.230 nan 0.000 0.442 107 L N 4.514 125.639 121.223 -0.163 0.000 2.322 107 L HA 0.534 4.874 4.340 -0.001 0.000 0.281 107 L C 0.040 176.860 176.870 -0.084 0.000 1.014 107 L CA -0.504 54.245 54.840 -0.152 0.000 0.815 107 L CB 1.979 43.949 42.059 -0.149 0.000 1.247 107 L HN 0.598 nan 8.230 nan 0.000 0.421 108 R N 2.465 122.920 120.500 -0.074 0.000 2.312 108 R HA 0.297 4.637 4.340 -0.001 0.000 0.311 108 R C -1.600 174.710 176.300 0.017 0.000 1.004 108 R CA -0.482 55.600 56.100 -0.030 0.000 0.902 108 R CB 1.059 31.329 30.300 -0.050 0.000 1.073 108 R HN 0.556 nan 8.270 nan 0.000 0.457 109 Y N 4.366 124.621 120.300 -0.074 0.000 2.334 109 Y HA 0.255 4.804 4.550 -0.001 0.000 0.336 109 Y C -1.041 174.828 175.900 -0.051 0.000 0.960 109 Y CA -0.744 57.316 58.100 -0.067 0.000 1.164 109 Y CB 1.287 39.710 38.460 -0.061 0.000 1.155 109 Y HN 0.563 nan 8.280 nan 0.000 0.478 110 D N 5.892 125.896 120.400 -0.660 0.000 2.359 110 D HA 0.226 4.866 4.640 -0.001 0.000 0.230 110 D C 0.654 176.461 176.300 -0.822 0.000 1.118 110 D CA 0.201 53.879 54.000 -0.536 0.000 0.844 110 D CB 1.996 42.612 40.800 -0.306 0.000 1.059 110 D HN 0.871 nan 8.370 nan 0.000 0.493 111 A N 2.934 125.421 122.820 -0.556 0.000 1.908 111 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 111 A C 2.109 179.571 177.584 -0.204 0.000 1.181 111 A CA 1.927 53.772 52.037 -0.319 0.000 0.627 111 A CB -0.285 18.688 19.000 -0.045 0.000 0.818 111 A HN 0.601 nan 8.150 nan 0.000 0.445 112 A N 0.122 122.840 122.820 -0.169 0.000 1.883 112 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 112 A C 2.459 179.976 177.584 -0.113 0.000 1.186 112 A CA 2.553 54.525 52.037 -0.108 0.000 0.624 112 A CB -0.831 18.116 19.000 -0.088 0.000 0.822 112 A HN 1.073 nan 8.150 nan 0.000 0.444 113 S N -2.258 113.348 115.700 -0.158 0.000 2.517 113 S HA 0.168 4.638 4.470 -0.001 0.000 0.214 113 S C 0.635 175.151 174.600 -0.140 0.000 0.991 113 S CA 1.059 59.183 58.200 -0.127 0.000 0.906 113 S CB 0.075 63.204 63.200 -0.119 0.000 0.789 113 S HN 0.612 nan 8.310 nan 0.000 0.513 114 D N 0.530 120.781 120.400 -0.249 0.000 3.076 114 D HA -0.173 4.466 4.640 -0.001 0.000 0.218 114 D C 0.095 176.328 176.300 -0.111 0.000 1.156 114 D CA 0.920 54.810 54.000 -0.184 0.000 0.921 114 D CB -1.509 39.306 40.800 0.025 0.000 1.113 114 D HN 0.812 nan 8.370 nan 0.000 0.418 115 A N -0.103 122.590 122.820 -0.211 0.000 2.302 115 A HA 0.657 4.977 4.320 -0.001 0.000 0.285 115 A C 0.022 177.560 177.584 -0.077 0.000 1.105 115 A CA -0.315 51.656 52.037 -0.110 0.000 0.816 115 A CB 0.748 19.682 19.000 -0.110 0.000 1.067 115 A HN 0.287 nan 8.150 nan 0.000 0.489 116 L N 1.925 123.129 121.223 -0.033 0.000 2.319 116 L HA 0.421 4.761 4.340 -0.001 0.000 0.281 116 L C -0.366 176.425 176.870 -0.131 0.000 1.005 116 L CA -0.146 54.671 54.840 -0.038 0.000 0.828 116 L CB 1.964 43.992 42.059 -0.052 0.000 1.227 116 L HN 0.702 nan 8.230 nan 0.000 0.415 117 T N 2.300 116.776 114.554 -0.129 0.000 2.792 117 T HA 0.567 4.917 4.350 -0.001 0.000 0.280 117 T C 0.079 174.651 174.700 -0.212 0.000 0.990 117 T CA -0.507 61.503 62.100 -0.151 0.000 0.960 117 T CB 1.759 70.575 68.868 -0.088 0.000 0.939 117 T HN 0.588 nan 8.240 nan 0.000 0.439 118 A N 2.293 124.917 122.820 -0.325 0.000 2.409 118 A HA 0.515 4.835 4.320 -0.001 0.000 0.267 118 A C 1.152 178.495 177.584 -0.400 0.000 1.127 118 A CA -0.457 51.243 52.037 -0.562 0.000 0.795 118 A CB -0.041 18.350 19.000 -1.016 0.000 1.061 118 A HN 1.074 nan 8.150 nan 0.000 0.502 119 V N 0.088 119.839 119.914 -0.272 0.000 3.382 119 V HA 0.668 4.788 4.120 -0.001 0.000 0.296 119 V C 0.480 176.575 176.094 0.002 0.000 1.529 119 V CA 0.542 62.836 62.300 -0.010 0.000 1.048 119 V CB -0.362 31.443 31.823 -0.030 0.000 0.878 119 V HN 1.677 nan 8.190 nan 0.000 0.442 120 G N -0.529 108.181 108.800 -0.150 0.000 2.451 120 G HA2 0.564 4.523 3.960 -0.001 0.000 0.292 120 G HA3 0.564 4.523 3.960 -0.001 0.000 0.292 120 G C -1.994 172.710 174.900 -0.326 0.000 1.427 120 G CA -0.005 44.815 45.100 -0.468 0.000 0.792 120 G HN 0.563 nan 8.290 nan 0.000 0.498 121 V N 0.285 119.917 119.914 -0.470 0.000 2.733 121 V HA 0.512 4.632 4.120 -0.001 0.000 0.306 121 V C -1.302 174.724 176.094 -0.115 0.000 1.084 121 V CA -0.639 61.573 62.300 -0.146 0.000 0.905 121 V CB 1.985 33.851 31.823 0.072 0.000 1.010 121 V HN 0.876 nan 8.190 nan 0.000 0.424 122 D N 3.150 123.505 120.400 -0.075 0.000 2.396 122 D HA 0.626 5.265 4.640 -0.001 0.000 0.225 122 D C 0.301 176.601 176.300 -0.000 0.000 1.121 122 D CA 1.483 55.460 54.000 -0.037 0.000 0.853 122 D CB 0.913 41.687 40.800 -0.044 0.000 1.043 122 D HN 1.128 nan 8.370 nan 0.000 0.500 123 G N 1.991 110.805 108.800 0.024 0.000 2.541 123 G HA2 0.049 4.008 3.960 -0.001 0.000 0.686 123 G HA3 0.049 4.008 3.960 -0.001 0.000 0.686 123 G C -1.762 173.168 174.900 0.050 0.000 1.286 123 G CA -0.717 44.404 45.100 0.034 0.000 0.894 123 G HN 0.665 nan 8.290 nan 0.000 0.575 124 L N 0.887 122.137 121.223 0.044 0.000 2.298 124 L HA 0.741 5.080 4.340 -0.001 0.000 0.284 124 L C 0.658 177.550 176.870 0.038 0.000 1.013 124 L CA -0.940 53.927 54.840 0.045 0.000 0.824 124 L CB 0.865 42.943 42.059 0.030 0.000 1.221 124 L HN 0.592 nan 8.230 nan 0.000 0.418 125 I N 4.502 125.098 120.570 0.042 0.000 2.872 125 I HA -0.062 4.107 4.170 -0.001 0.000 0.291 125 I C 0.010 176.156 176.117 0.049 0.000 1.216 125 I CA 0.030 61.358 61.300 0.046 0.000 1.424 125 I CB 0.108 38.134 38.000 0.042 0.000 1.351 125 I HN 0.612 nan 8.210 nan 0.000 0.592 126 Y N 4.938 125.225 120.300 -0.022 0.000 2.550 126 Y HA 0.228 4.777 4.550 -0.001 0.000 0.343 126 Y C 1.261 177.150 175.900 -0.017 0.000 1.245 126 Y CA 0.385 58.476 58.100 -0.015 0.000 1.462 126 Y CB 0.494 38.946 38.460 -0.013 0.000 1.340 126 Y HN 0.799 nan 8.280 nan 0.000 0.604 127 G N 4.219 112.224 108.800 -1.325 0.000 2.249 127 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 127 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 127 G C -0.410 174.265 174.900 -0.374 0.000 1.036 127 G CA 0.525 45.040 45.100 -0.974 0.000 0.824 127 G HN 1.017 nan 8.290 nan 0.000 0.504 128 R N -2.147 118.194 120.500 -0.265 0.000 2.629 128 R HA 0.579 4.919 4.340 -0.001 0.000 0.266 128 R C 0.569 176.798 176.300 -0.118 0.000 1.051 128 R CA -0.356 55.653 56.100 -0.152 0.000 0.895 128 R CB 0.653 30.888 30.300 -0.108 0.000 1.246 128 R HN 0.102 nan 8.270 nan 0.000 0.459 129 Q N 0.930 120.674 119.800 -0.093 0.000 2.224 129 Q HA 0.028 4.368 4.340 -0.001 0.000 0.203 129 Q C -0.238 175.727 176.000 -0.058 0.000 0.970 129 Q CA 1.767 57.527 55.803 -0.071 0.000 0.865 129 Q CB 0.227 28.928 28.738 -0.062 0.000 0.922 129 Q HN 0.649 nan 8.270 nan 0.000 0.445 130 A N -0.818 121.963 122.820 -0.065 0.000 2.602 130 A HA 0.381 4.701 4.320 -0.001 0.000 0.290 130 A C -0.458 177.086 177.584 -0.065 0.000 1.114 130 A CA -0.653 51.349 52.037 -0.058 0.000 0.683 130 A CB 0.700 19.655 19.000 -0.075 0.000 1.281 130 A HN 0.175 nan 8.150 nan 0.000 0.416 131 N N -0.497 118.174 118.700 -0.049 0.000 2.188 131 N HA -0.047 4.692 4.740 -0.001 0.000 0.184 131 N C 0.387 175.811 175.510 -0.143 0.000 1.018 131 N CA 1.331 54.362 53.050 -0.032 0.000 0.858 131 N CB -0.039 38.535 38.487 0.146 0.000 0.989 131 N HN 0.387 nan 8.380 nan 0.000 0.426 132 V N 2.855 122.614 119.914 -0.259 0.000 2.348 132 V HA 0.268 4.387 4.120 -0.001 0.000 0.270 132 V C 0.716 176.705 176.094 -0.176 0.000 1.037 132 V CA -0.443 61.691 62.300 -0.276 0.000 0.872 132 V CB 0.792 32.376 31.823 -0.399 0.000 1.002 132 V HN 0.007 nan 8.190 nan 0.000 0.464 133 I N 0.000 120.488 120.570 -0.136 0.000 2.984 133 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 133 I CA 0.000 61.239 61.300 -0.101 0.000 1.566 133 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494