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 3oge_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 R N -0.346 120.148 120.500 -0.011 0.000 2.210 3 R HA 0.083 4.423 4.340 0.000 0.000 0.203 3 R C 1.793 178.085 176.300 -0.013 0.000 1.010 3 R CA 0.907 57.001 56.100 -0.011 0.000 1.008 3 R CB -0.055 30.241 30.300 -0.006 0.000 0.923 3 R HN 0.768 nan 8.270 nan 0.000 0.469 4 R N -0.066 120.427 120.500 -0.012 0.000 2.060 4 R HA 0.045 4.385 4.340 0.000 0.000 0.218 4 R C 0.931 177.222 176.300 -0.015 0.000 1.200 4 R CA 0.743 56.836 56.100 -0.012 0.000 0.935 4 R CB -0.189 30.105 30.300 -0.010 0.000 0.814 4 R HN -0.071 nan 8.270 nan 0.000 0.460 5 R N 0.197 120.688 120.500 -0.015 0.000 2.650 5 R HA 0.191 4.531 4.340 0.000 0.000 0.232 5 R C 1.391 177.678 176.300 -0.020 0.000 1.247 5 R CA 0.127 56.217 56.100 -0.016 0.000 1.061 5 R CB 0.052 30.344 30.300 -0.014 0.000 1.279 5 R HN 0.075 nan 8.270 nan 0.000 0.549 6 R N -0.162 120.325 120.500 -0.021 0.000 2.362 6 R HA 0.340 4.680 4.340 0.000 0.000 0.227 6 R C -0.820 175.466 176.300 -0.025 0.000 0.905 6 R CA 0.631 56.716 56.100 -0.025 0.000 1.067 6 R CB 0.348 30.633 30.300 -0.025 0.000 1.078 6 R HN 0.674 nan 8.270 nan 0.000 0.516 7 A N 1.868 124.675 122.820 -0.021 0.000 1.935 7 A HA -0.184 4.136 4.320 0.000 0.000 0.488 7 A C -0.756 176.816 177.584 -0.019 0.000 0.501 7 A CA 0.773 52.799 52.037 -0.020 0.000 0.379 7 A CB -0.487 18.500 19.000 -0.021 0.000 2.852 7 A HN 0.462 nan 8.150 nan 0.000 0.390 8 E N 1.462 121.652 120.200 -0.016 0.000 2.179 8 E HA 0.423 4.773 4.350 0.000 0.000 0.275 8 E C -0.121 176.470 176.600 -0.015 0.000 0.945 8 E CA -0.947 55.444 56.400 -0.015 0.000 0.792 8 E CB 1.859 31.551 29.700 -0.012 0.000 1.125 8 E HN 0.590 nan 8.360 nan 0.000 0.397 9 V N 4.418 124.323 119.914 -0.015 0.000 2.382 9 V HA -0.025 4.095 4.120 0.000 0.000 0.250 9 V C 0.981 177.068 176.094 -0.012 0.000 1.069 9 V CA 0.245 62.536 62.300 -0.015 0.000 1.130 9 V CB -0.808 31.006 31.823 -0.015 0.000 1.165 9 V HN 0.564 nan 8.190 nan 0.000 0.483 10 R N 3.577 124.069 120.500 -0.013 0.000 2.489 10 R HA -0.116 4.224 4.340 0.000 0.000 0.287 10 R C 0.355 176.650 176.300 -0.009 0.000 0.902 10 R CA 0.180 56.273 56.100 -0.011 0.000 1.136 10 R CB 0.239 30.531 30.300 -0.013 0.000 0.872 10 R HN 0.724 nan 8.270 nan 0.000 0.421 11 Q N 3.021 122.818 119.800 -0.006 0.000 2.368 11 Q HA 0.344 4.684 4.340 0.000 0.000 0.237 11 Q C -0.827 175.172 176.000 -0.002 0.000 0.987 11 Q CA -0.084 55.718 55.803 -0.003 0.000 0.896 11 Q CB 1.063 29.800 28.738 -0.000 0.000 1.241 11 Q HN 0.624 nan 8.270 nan 0.000 0.485 12 L N 1.715 122.939 121.223 0.001 0.000 2.342 12 L HA 0.435 4.775 4.340 0.000 0.000 0.271 12 L C -0.592 176.283 176.870 0.007 0.000 1.008 12 L CA -0.753 54.088 54.840 0.001 0.000 0.818 12 L CB 1.953 44.011 42.059 -0.000 0.000 1.296 12 L HN 0.627 nan 8.230 nan 0.000 0.427 13 Q N 4.357 124.161 119.800 0.007 0.000 2.349 13 Q HA 0.331 4.671 4.340 0.000 0.000 0.254 13 Q C -2.279 173.734 176.000 0.022 0.000 0.980 13 Q CA -1.678 54.134 55.803 0.015 0.000 0.924 13 Q CB 1.274 30.020 28.738 0.014 0.000 1.209 13 Q HN 0.293 nan 8.270 nan 0.000 0.445 14 P HA -0.112 nan 4.420 nan 0.000 0.270 14 P C -0.646 176.689 177.300 0.059 0.000 1.216 14 P CA -0.005 63.120 63.100 0.043 0.000 0.788 14 P CB 0.480 32.208 31.700 0.047 0.000 0.883 15 D N 0.060 120.511 120.400 0.085 0.000 2.362 15 D HA -0.002 4.638 4.640 0.000 0.000 0.238 15 D C 0.623 177.007 176.300 0.140 0.000 1.212 15 D CA 0.297 54.378 54.000 0.135 0.000 0.902 15 D CB 0.339 41.270 40.800 0.217 0.000 1.180 15 D HN 0.203 nan 8.370 nan 0.000 0.445 16 L N 1.662 122.984 121.223 0.165 0.000 2.667 16 L HA 0.158 4.498 4.340 0.000 0.000 0.232 16 L C 0.870 177.788 176.870 0.081 0.000 1.138 16 L CA -0.262 54.641 54.840 0.104 0.000 0.921 16 L CB 0.266 42.374 42.059 0.082 0.000 1.180 16 L HN 0.240 nan 8.230 nan 0.000 0.487 17 V N -2.555 117.455 119.914 0.160 0.000 3.177 17 V HA 0.013 4.133 4.120 0.000 0.000 0.219 17 V C 1.431 177.525 176.094 -0.001 0.000 1.344 17 V CA 0.341 62.662 62.300 0.035 0.000 1.324 17 V CB -0.046 31.772 31.823 -0.007 0.000 1.165 17 V HN 0.110 nan 8.190 nan 0.000 0.510 18 Y N 1.469 121.876 120.300 0.178 0.000 2.476 18 Y HA 0.479 5.029 4.550 0.000 0.000 0.283 18 Y C 1.954 177.911 175.900 0.094 0.000 1.109 18 Y CA 0.733 58.915 58.100 0.137 0.000 1.246 18 Y CB -0.091 38.474 38.460 0.174 0.000 1.068 18 Y HN 0.381 nan 8.280 nan 0.000 0.552 19 G N 1.026 109.972 108.800 0.244 0.000 2.256 19 G HA2 -0.247 3.713 3.960 0.000 0.000 0.272 19 G HA3 -0.247 3.713 3.960 0.000 0.000 0.272 19 G C -0.540 174.435 174.900 0.126 0.000 1.076 19 G CA 0.385 45.572 45.100 0.144 0.000 0.882 19 G HN 0.389 nan 8.290 nan 0.000 0.497 20 D N -1.024 119.454 120.400 0.131 0.000 2.527 20 D HA 0.459 5.099 4.640 0.000 0.000 0.233 20 D C 1.704 178.038 176.300 0.057 0.000 1.063 20 D CA -0.027 54.028 54.000 0.091 0.000 0.880 20 D CB 2.237 43.100 40.800 0.104 0.000 1.457 20 D HN 0.392 nan 8.370 nan 0.000 0.475 21 V N 1.786 121.728 119.914 0.047 0.000 2.667 21 V HA -0.090 4.030 4.120 0.000 0.000 0.252 21 V C 2.257 178.371 176.094 0.033 0.000 1.065 21 V CA 0.715 63.035 62.300 0.032 0.000 1.083 21 V CB -0.677 31.163 31.823 0.028 0.000 0.692 21 V HN 0.493 nan 8.190 nan 0.000 0.468 22 L N 0.495 121.754 121.223 0.061 0.000 2.027 22 L HA -0.002 4.338 4.340 0.000 0.000 0.206 22 L C 2.500 179.435 176.870 0.109 0.000 1.074 22 L CA 1.904 56.813 54.840 0.116 0.000 0.745 22 L CB -0.602 41.556 42.059 0.165 0.000 0.898 22 L HN 0.116 nan 8.230 nan 0.000 0.433 23 V N 0.210 120.104 119.914 -0.035 0.000 2.278 23 V HA -0.392 3.728 4.120 0.000 0.000 0.251 23 V C 2.794 178.656 176.094 -0.386 0.000 1.062 23 V CA 2.465 64.509 62.300 -0.427 0.000 1.038 23 V CB -1.554 30.030 31.823 -0.399 0.000 0.646 23 V HN 0.814 nan 8.190 nan 0.000 0.447 24 T N -0.460 113.987 114.554 -0.178 0.000 2.607 24 T HA -0.259 4.091 4.350 0.000 0.000 0.267 24 T C 1.927 176.565 174.700 -0.103 0.000 1.049 24 T CA 1.927 63.947 62.100 -0.133 0.000 1.162 24 T CB -0.786 68.053 68.868 -0.048 0.000 0.863 24 T HN 0.537 nan 8.240 nan 0.000 0.424 25 A N 0.306 123.107 122.820 -0.030 0.000 2.032 25 A HA 0.051 4.371 4.320 0.000 0.000 0.221 25 A C 2.061 179.655 177.584 0.017 0.000 1.165 25 A CA 1.637 53.673 52.037 -0.000 0.000 0.645 25 A CB -1.127 17.894 19.000 0.035 0.000 0.807 25 A HN 0.642 nan 8.150 nan 0.000 0.453 26 F N -0.491 119.383 119.950 -0.126 0.000 2.270 26 F HA 0.066 4.593 4.527 0.000 0.000 0.295 26 F C 1.673 177.343 175.800 -0.217 0.000 1.087 26 F CA 0.896 58.833 58.000 -0.104 0.000 1.365 26 F CB -0.008 38.990 39.000 -0.003 0.000 1.056 26 F HN 0.125 nan 8.300 nan 0.000 0.506 27 I N 0.998 121.410 120.570 -0.264 0.000 2.394 27 I HA -0.270 3.900 4.170 0.000 0.000 0.251 27 I C 1.854 177.837 176.117 -0.223 0.000 1.136 27 I CA 1.015 62.136 61.300 -0.299 0.000 1.425 27 I CB -0.780 37.031 38.000 -0.314 0.000 1.079 27 I HN 0.135 nan 8.210 nan 0.000 0.425 28 N N 0.531 119.123 118.700 -0.179 0.000 2.331 28 N HA -0.108 4.632 4.740 0.000 0.000 0.180 28 N C 1.511 176.925 175.510 -0.161 0.000 1.019 28 N CA 0.787 53.756 53.050 -0.135 0.000 0.881 28 N CB -0.147 38.283 38.487 -0.095 0.000 0.972 28 N HN 0.301 nan 8.380 nan 0.000 0.435 29 K N 0.683 120.942 120.400 -0.235 0.000 2.418 29 K HA 0.150 4.470 4.320 0.000 0.000 0.195 29 K C 1.567 177.988 176.600 -0.297 0.000 1.035 29 K CA 0.179 56.310 56.287 -0.260 0.000 1.003 29 K CB 0.327 32.645 32.500 -0.305 0.000 0.793 29 K HN 0.245 nan 8.250 nan 0.000 0.494 30 I N 0.012 120.389 120.570 -0.323 0.000 2.731 30 I HA 0.064 4.234 4.170 0.000 0.000 0.260 30 I C 1.389 177.427 176.117 -0.131 0.000 1.138 30 I CA 0.021 61.181 61.300 -0.232 0.000 1.461 30 I CB -0.689 37.183 38.000 -0.213 0.000 1.128 30 I HN 0.128 nan 8.210 nan 0.000 0.438 31 M N 2.354 121.882 119.600 -0.121 0.000 2.245 31 M HA -0.043 4.437 4.480 0.000 0.000 0.335 31 M C 0.257 176.517 176.300 -0.067 0.000 1.155 31 M CA 1.003 56.257 55.300 -0.075 0.000 1.055 31 M CB 0.465 33.025 32.600 -0.068 0.000 1.670 31 M HN 0.115 nan 8.290 nan 0.000 0.447 32 R N 3.494 123.967 120.500 -0.045 0.000 2.985 32 R HA 0.178 4.518 4.340 0.000 0.000 0.259 32 R C -1.595 174.689 176.300 -0.026 0.000 1.815 32 R CA -0.116 55.962 56.100 -0.038 0.000 1.278 32 R CB 0.379 30.658 30.300 -0.036 0.000 1.403 32 R HN 0.931 nan 8.270 nan 0.000 0.534 33 D N 2.087 122.472 120.400 -0.025 0.000 3.155 33 D HA -0.090 4.550 4.640 0.000 0.000 0.205 33 D C 0.349 176.640 176.300 -0.016 0.000 0.965 33 D CA 1.114 55.103 54.000 -0.018 0.000 0.946 33 D CB -1.157 39.635 40.800 -0.013 0.000 1.060 33 D HN 0.865 nan 8.370 nan 0.000 0.451 34 G N 1.079 109.867 108.800 -0.020 0.000 2.273 34 G HA2 -0.361 3.599 3.960 0.000 0.000 0.280 34 G HA3 -0.361 3.599 3.960 0.000 0.000 0.280 34 G C 0.127 175.021 174.900 -0.011 0.000 1.047 34 G CA 0.667 45.757 45.100 -0.017 0.000 0.869 34 G HN 0.372 nan 8.290 nan 0.000 0.502 35 K N -0.220 120.174 120.400 -0.011 0.000 2.526 35 K HA 0.327 4.647 4.320 0.000 0.000 0.214 35 K C 1.378 177.980 176.600 0.002 0.000 1.088 35 K CA -0.310 55.976 56.287 -0.002 0.000 1.058 35 K CB 0.913 33.412 32.500 -0.001 0.000 1.653 35 K HN 0.257 nan 8.250 nan 0.000 0.521 36 K N 1.200 121.602 120.400 0.004 0.000 2.160 36 K HA -0.219 4.101 4.320 0.000 0.000 0.206 36 K C 1.368 177.988 176.600 0.034 0.000 1.047 36 K CA 1.613 57.907 56.287 0.011 0.000 0.930 36 K CB 0.118 32.626 32.500 0.013 0.000 0.720 36 K HN 0.291 nan 8.250 nan 0.000 0.450 37 N N 0.702 119.424 118.700 0.037 0.000 2.043 37 N HA -0.182 4.558 4.740 0.000 0.000 0.193 37 N C 1.549 177.097 175.510 0.062 0.000 1.037 37 N CA 1.197 54.279 53.050 0.053 0.000 0.851 37 N CB -0.366 38.144 38.487 0.040 0.000 1.027 37 N HN 0.181 nan 8.380 nan 0.000 0.422 38 L N 0.840 122.088 121.223 0.042 0.000 2.362 38 L HA 0.094 4.434 4.340 0.000 0.000 0.219 38 L C 1.776 178.672 176.870 0.042 0.000 1.134 38 L CA 0.910 55.775 54.840 0.041 0.000 0.807 38 L CB -0.638 41.434 42.059 0.023 0.000 0.927 38 L HN 0.091 nan 8.230 nan 0.000 0.447 39 A N -1.323 121.517 122.820 0.033 0.000 2.030 39 A HA 0.301 4.621 4.320 0.000 0.000 0.215 39 A C 2.340 179.952 177.584 0.046 0.000 1.164 39 A CA 0.819 52.862 52.037 0.011 0.000 0.697 39 A CB -0.513 18.469 19.000 -0.030 0.000 0.827 39 A HN 0.420 nan 8.150 nan 0.000 0.457 40 A N -0.005 122.879 122.820 0.107 0.000 1.930 40 A HA -0.022 4.298 4.320 0.000 0.000 0.215 40 A C 2.224 180.004 177.584 0.326 0.000 1.176 40 A CA 1.052 53.226 52.037 0.229 0.000 0.632 40 A CB -0.344 18.848 19.000 0.320 0.000 0.819 40 A HN 0.459 nan 8.150 nan 0.000 0.445 41 R N -0.350 120.288 120.500 0.230 0.000 2.061 41 R HA -0.021 4.319 4.340 0.000 0.000 0.230 41 R C 1.966 178.364 176.300 0.164 0.000 1.140 41 R CA 1.679 57.905 56.100 0.210 0.000 0.940 41 R CB -0.555 29.820 30.300 0.124 0.000 0.839 41 R HN 0.551 nan 8.270 nan 0.000 0.429 42 I N 0.535 121.176 120.570 0.117 0.000 2.423 42 I HA -0.280 3.890 4.170 0.000 0.000 0.254 42 I C 2.222 178.412 176.117 0.122 0.000 1.151 42 I CA 0.926 62.282 61.300 0.095 0.000 1.421 42 I CB -0.321 37.721 38.000 0.070 0.000 1.079 42 I HN 0.106 nan 8.210 nan 0.000 0.431 43 F N 1.847 121.760 119.950 -0.061 0.000 2.039 43 F HA -0.237 4.290 4.527 0.000 0.000 0.294 43 F C 2.328 178.034 175.800 -0.158 0.000 1.130 43 F CA 1.454 59.350 58.000 -0.174 0.000 1.189 43 F CB -1.055 37.685 39.000 -0.433 0.000 0.983 43 F HN -0.038 nan 8.300 nan 0.000 0.471 44 Y N 0.369 120.512 120.300 -0.261 0.000 2.333 44 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 44 Y C 2.193 177.995 175.900 -0.163 0.000 1.144 44 Y CA 1.092 58.994 58.100 -0.331 0.000 1.228 44 Y CB -0.699 37.702 38.460 -0.097 0.000 0.985 44 Y HN 0.107 nan 8.280 nan 0.000 0.542 45 D N -0.227 120.210 120.400 0.062 0.000 2.264 45 D HA -0.094 4.546 4.640 0.000 0.000 0.208 45 D C 2.069 178.372 176.300 0.005 0.000 0.966 45 D CA 1.061 55.085 54.000 0.040 0.000 0.864 45 D CB -0.147 40.685 40.800 0.053 0.000 0.933 45 D HN 0.348 nan 8.370 nan 0.000 0.499 46 A N -0.538 122.267 122.820 -0.025 0.000 2.021 46 A HA -0.060 4.260 4.320 0.000 0.000 0.216 46 A C 2.198 179.756 177.584 -0.043 0.000 1.163 46 A CA 0.496 52.525 52.037 -0.013 0.000 0.676 46 A CB -0.444 18.576 19.000 0.033 0.000 0.818 46 A HN 0.333 nan 8.150 nan 0.000 0.453 47 C N -0.355 118.868 119.300 -0.128 0.000 2.467 47 C HA 0.042 4.502 4.460 0.000 0.000 0.279 47 C C 2.468 177.452 174.990 -0.010 0.000 1.347 47 C CA 0.854 59.817 59.018 -0.093 0.000 1.748 47 C CB -0.879 26.774 27.740 -0.145 0.000 1.977 47 C HN 0.571 nan 8.230 nan 0.000 0.501 48 K N 0.818 121.217 120.400 -0.002 0.000 2.288 48 K HA 0.053 4.373 4.320 0.000 0.000 0.201 48 K C 1.102 177.714 176.600 0.020 0.000 1.048 48 K CA 0.812 57.107 56.287 0.012 0.000 0.956 48 K CB 0.021 32.530 32.500 0.014 0.000 0.746 48 K HN 0.426 nan 8.250 nan 0.000 0.461 49 I N 1.013 121.598 120.570 0.026 0.000 3.812 49 I HA -0.026 4.144 4.170 0.000 0.000 0.320 49 I C 1.448 177.598 176.117 0.055 0.000 1.276 49 I CA 0.495 61.823 61.300 0.046 0.000 1.164 49 I CB -0.399 37.637 38.000 0.060 0.000 1.009 49 I HN 0.076 nan 8.210 nan 0.000 0.431 50 I N 0.462 121.055 120.570 0.039 0.000 2.703 50 I HA -0.086 4.084 4.170 0.000 0.000 0.259 50 I C 2.292 178.430 176.117 0.035 0.000 1.151 50 I CA 0.800 62.124 61.300 0.041 0.000 1.470 50 I CB -0.381 37.640 38.000 0.035 0.000 1.112 50 I HN 0.249 nan 8.210 nan 0.000 0.437 51 Q N 0.590 120.408 119.800 0.030 0.000 2.172 51 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 51 Q C 1.925 177.938 176.000 0.022 0.000 0.964 51 Q CA 0.922 56.739 55.803 0.024 0.000 0.855 51 Q CB 0.088 28.837 28.738 0.017 0.000 0.918 51 Q HN 0.500 nan 8.270 nan 0.000 0.444 52 E N 0.950 121.165 120.200 0.025 0.000 1.999 52 E HA -0.118 4.232 4.350 0.000 0.000 0.194 52 E C 1.861 178.476 176.600 0.024 0.000 0.995 52 E CA 0.777 57.191 56.400 0.025 0.000 0.825 52 E CB 0.004 29.723 29.700 0.031 0.000 0.777 52 E HN 0.154 nan 8.360 nan 0.000 0.459 53 K N 0.193 120.612 120.400 0.032 0.000 2.152 53 K HA -0.056 4.264 4.320 0.000 0.000 0.206 53 K C 1.311 177.919 176.600 0.013 0.000 1.048 53 K CA 0.694 56.994 56.287 0.022 0.000 0.933 53 K CB -0.337 32.180 32.500 0.027 0.000 0.721 53 K HN 0.127 nan 8.250 nan 0.000 0.447 54 T N -1.193 113.372 114.554 0.019 0.000 2.952 54 T HA 0.456 4.806 4.350 0.000 0.000 0.305 54 T C -0.034 174.677 174.700 0.018 0.000 1.064 54 T CA -0.660 61.449 62.100 0.015 0.000 1.008 54 T CB 1.661 70.539 68.868 0.016 0.000 1.078 54 T HN 0.154 nan 8.240 nan 0.000 0.459 55 G N 3.812 112.621 108.800 0.015 0.000 3.392 55 G HA2 0.280 4.240 3.960 0.000 0.000 0.247 55 G HA3 0.280 4.240 3.960 0.000 0.000 0.247 55 G C 0.172 175.084 174.900 0.019 0.000 1.161 55 G CA -0.079 45.030 45.100 0.015 0.000 1.739 55 G HN 0.548 nan 8.290 nan 0.000 0.619 56 Q N 0.132 119.947 119.800 0.025 0.000 2.359 56 Q HA 0.264 4.604 4.340 0.000 0.000 0.275 56 Q C -0.389 175.638 176.000 0.044 0.000 1.082 56 Q CA -0.547 55.275 55.803 0.031 0.000 0.849 56 Q CB 1.978 30.734 28.738 0.030 0.000 1.377 56 Q HN 0.477 nan 8.270 nan 0.000 0.452 57 E N 2.784 123.016 120.200 0.054 0.000 2.217 57 E HA 0.087 4.437 4.350 0.000 0.000 0.279 57 E C -1.658 175.007 176.600 0.108 0.000 1.068 57 E CA -1.480 54.968 56.400 0.080 0.000 0.882 57 E CB 0.604 30.354 29.700 0.084 0.000 1.039 57 E HN 0.183 nan 8.360 nan 0.000 0.418 58 P HA -0.087 nan 4.420 nan 0.000 0.258 58 P C 0.365 177.768 177.300 0.172 0.000 1.319 58 P CA 0.372 63.556 63.100 0.140 0.000 0.785 58 P CB 0.209 31.994 31.700 0.141 0.000 1.252 59 L N -0.791 120.574 121.223 0.236 0.000 2.575 59 L HA 0.324 4.664 4.340 0.000 0.000 0.228 59 L C 1.897 178.850 176.870 0.138 0.000 1.075 59 L CA 1.510 56.465 54.840 0.193 0.000 0.867 59 L CB -0.223 42.071 42.059 0.391 0.000 1.097 59 L HN -0.296 nan 8.230 nan 0.000 0.485 60 K N -1.427 119.043 120.400 0.115 0.000 2.361 60 K HA 0.185 4.506 4.320 0.000 0.000 0.194 60 K C 1.551 178.183 176.600 0.052 0.000 1.032 60 K CA 0.832 57.164 56.287 0.075 0.000 1.048 60 K CB 0.103 32.640 32.500 0.061 0.000 0.842 60 K HN 0.142 nan 8.250 nan 0.000 0.526 61 V N 0.746 120.701 119.914 0.068 0.000 2.379 61 V HA -0.132 3.989 4.120 0.000 0.000 0.245 61 V C 1.881 178.000 176.094 0.042 0.000 1.044 61 V CA 1.757 64.086 62.300 0.050 0.000 1.036 61 V CB -0.536 31.324 31.823 0.060 0.000 0.664 61 V HN 0.347 nan 8.190 nan 0.000 0.453 62 F N 1.679 121.570 119.950 -0.098 0.000 2.293 62 F HA -0.030 4.497 4.527 0.000 0.000 0.297 62 F C 2.285 177.997 175.800 -0.146 0.000 1.089 62 F CA 1.699 59.597 58.000 -0.171 0.000 1.377 62 F CB -0.093 38.769 39.000 -0.230 0.000 1.051 62 F HN 0.060 nan 8.300 nan 0.000 0.511 63 K N 0.573 120.938 120.400 -0.059 0.000 2.211 63 K HA -0.207 4.113 4.320 0.000 0.000 0.203 63 K C 1.883 178.391 176.600 -0.153 0.000 1.050 63 K CA 1.732 57.948 56.287 -0.118 0.000 0.945 63 K CB -0.368 32.140 32.500 0.013 0.000 0.732 63 K HN 0.343 nan 8.250 nan 0.000 0.451 64 Q N -0.948 118.784 119.800 -0.113 0.000 2.384 64 Q HA 0.343 4.683 4.340 0.000 0.000 0.207 64 Q C 1.323 177.260 176.000 -0.106 0.000 0.904 64 Q CA 0.797 56.549 55.803 -0.085 0.000 0.933 64 Q CB 0.274 28.989 28.738 -0.038 0.000 1.077 64 Q HN 0.347 nan 8.270 nan 0.000 0.522 65 A N -0.973 121.749 122.820 -0.163 0.000 2.132 65 A HA 0.121 4.441 4.320 0.000 0.000 0.213 65 A C 1.765 179.236 177.584 -0.189 0.000 1.154 65 A CA 0.644 52.594 52.037 -0.146 0.000 0.753 65 A CB 0.066 18.989 19.000 -0.129 0.000 0.826 65 A HN 0.226 nan 8.150 nan 0.000 0.469 66 V N -0.475 119.257 119.914 -0.303 0.000 2.426 66 V HA -0.112 4.008 4.120 0.000 0.000 0.242 66 V C 2.489 178.511 176.094 -0.121 0.000 1.036 66 V CA 2.037 64.181 62.300 -0.260 0.000 1.044 66 V CB -0.197 31.372 31.823 -0.424 0.000 0.688 66 V HN 0.632 nan 8.190 nan 0.000 0.462 67 E N 1.076 121.207 120.200 -0.115 0.000 2.118 67 E HA -0.219 4.131 4.350 0.000 0.000 0.195 67 E C 1.669 178.251 176.600 -0.030 0.000 0.992 67 E CA 1.349 57.714 56.400 -0.058 0.000 0.804 67 E CB -0.330 29.339 29.700 -0.053 0.000 0.741 67 E HN 0.491 nan 8.360 nan 0.000 0.458 68 N N -0.641 118.037 118.700 -0.037 0.000 2.501 68 N HA -0.020 4.720 4.740 0.000 0.000 0.195 68 N C 0.145 175.655 175.510 -0.001 0.000 1.213 68 N CA 0.363 53.401 53.050 -0.019 0.000 0.864 68 N CB 0.784 39.256 38.487 -0.025 0.000 0.999 68 N HN 0.095 nan 8.380 nan 0.000 0.454 69 V N -0.860 119.067 119.914 0.021 0.000 3.332 69 V HA 0.081 4.201 4.120 0.000 0.000 0.263 69 V C 0.451 176.630 176.094 0.143 0.000 1.562 69 V CA -0.176 62.172 62.300 0.081 0.000 1.040 69 V CB 0.622 32.518 31.823 0.122 0.000 0.857 69 V HN 0.027 nan 8.190 nan 0.000 0.428 70 K N 3.981 124.435 120.400 0.089 0.000 2.366 70 K HA 0.105 4.425 4.320 0.000 0.000 0.279 70 K C -2.384 174.282 176.600 0.109 0.000 1.098 70 K CA -0.773 55.573 56.287 0.097 0.000 1.087 70 K CB 0.198 32.723 32.500 0.041 0.000 0.901 70 K HN 0.290 nan 8.250 nan 0.000 0.463 71 P HA 0.081 nan 4.420 nan 0.000 0.282 71 P C -0.075 177.285 177.300 0.100 0.000 1.274 71 P CA -0.243 62.944 63.100 0.146 0.000 0.770 71 P CB 1.466 33.318 31.700 0.253 0.000 0.867 72 R N 4.274 124.814 120.500 0.066 0.000 2.066 72 R HA 0.106 4.446 4.340 0.000 0.000 0.232 72 R C 0.657 176.992 176.300 0.059 0.000 1.131 72 R CA 1.626 57.757 56.100 0.052 0.000 0.955 72 R CB -0.060 30.262 30.300 0.036 0.000 0.851 72 R HN 0.488 nan 8.270 nan 0.000 0.432 73 M N 0.727 120.365 119.600 0.063 0.000 2.271 73 M HA 0.232 4.712 4.480 0.000 0.000 0.285 73 M C -1.416 174.931 176.300 0.079 0.000 1.059 73 M CA -0.678 54.664 55.300 0.070 0.000 0.940 73 M CB 2.775 35.410 32.600 0.058 0.000 1.636 73 M HN 0.155 nan 8.290 nan 0.000 0.460 74 E N 2.007 122.266 120.200 0.098 0.000 2.299 74 E HA 0.750 5.101 4.350 0.000 0.000 0.260 74 E C -1.066 175.594 176.600 0.100 0.000 0.944 74 E CA -1.091 55.373 56.400 0.106 0.000 0.815 74 E CB 2.087 31.875 29.700 0.146 0.000 1.252 74 E HN 0.445 nan 8.360 nan 0.000 0.418 75 V N -0.433 119.535 119.914 0.090 0.000 2.370 75 V HA 0.601 4.721 4.120 0.000 0.000 0.279 75 V C -0.397 175.745 176.094 0.081 0.000 1.029 75 V CA -0.880 61.468 62.300 0.079 0.000 0.870 75 V CB 0.676 32.533 31.823 0.057 0.000 0.984 75 V HN 0.642 nan 8.190 nan 0.000 0.451 76 R N 2.773 123.324 120.500 0.085 0.000 2.758 76 R HA 0.681 5.021 4.340 0.000 0.000 0.265 76 R C -0.078 176.232 176.300 0.017 0.000 1.016 76 R CA -0.669 55.476 56.100 0.076 0.000 1.040 76 R CB 1.754 32.136 30.300 0.138 0.000 1.152 76 R HN 0.744 nan 8.270 nan 0.000 0.503 77 S N 0.631 116.328 115.700 -0.006 0.000 2.601 77 S HA 0.342 4.812 4.470 0.000 0.000 0.271 77 S C -0.314 174.199 174.600 -0.144 0.000 1.305 77 S CA -0.386 57.780 58.200 -0.058 0.000 1.022 77 S CB 0.828 64.001 63.200 -0.043 0.000 0.940 77 S HN 0.421 nan 8.310 nan 0.000 0.525 78 R N 1.979 122.366 120.500 -0.188 0.000 2.510 78 R HA 0.292 4.632 4.340 0.000 0.000 0.294 78 R C -1.302 174.829 176.300 -0.281 0.000 1.056 78 R CA -0.506 55.404 56.100 -0.315 0.000 0.918 78 R CB 0.653 30.733 30.300 -0.367 0.000 1.187 78 R HN 0.363 nan 8.270 nan 0.000 0.437 79 R N 4.254 124.592 120.500 -0.271 0.000 2.288 79 R HA 0.211 4.551 4.340 0.000 0.000 0.330 79 R C -0.185 175.954 176.300 -0.269 0.000 1.069 79 R CA 0.137 56.096 56.100 -0.235 0.000 0.941 79 R CB 0.659 30.861 30.300 -0.164 0.000 0.998 79 R HN 0.676 nan 8.270 nan 0.000 0.452 80 V N 2.143 121.860 119.914 -0.329 0.000 2.785 80 V HA 0.426 4.546 4.120 0.000 0.000 0.226 80 V C 0.814 176.767 176.094 -0.236 0.000 1.127 80 V CA 0.856 62.958 62.300 -0.329 0.000 1.193 80 V CB -0.019 31.516 31.823 -0.480 0.000 0.926 80 V HN 0.883 nan 8.190 nan 0.000 0.507 81 G N -1.774 106.879 108.800 -0.244 0.000 1.875 81 G HA2 0.542 4.502 3.960 0.000 0.000 0.218 81 G HA3 0.542 4.502 3.960 0.000 0.000 0.218 81 G C 0.279 175.098 174.900 -0.135 0.000 1.648 81 G CA 0.035 45.042 45.100 -0.155 0.000 0.941 81 G HN 1.184 nan 8.290 nan 0.000 0.689 82 G N 0.049 108.785 108.800 -0.108 0.000 2.349 82 G HA2 0.421 4.381 3.960 0.000 0.000 0.213 82 G HA3 0.421 4.381 3.960 0.000 0.000 0.213 82 G C 0.678 175.534 174.900 -0.073 0.000 1.044 82 G CA 1.343 46.401 45.100 -0.070 0.000 0.633 82 G HN 2.646 nan 8.290 nan 0.000 0.506 83 A N -0.640 122.095 122.820 -0.142 0.000 2.612 83 A HA 0.748 5.068 4.320 0.000 0.000 0.293 83 A C -1.012 176.412 177.584 -0.267 0.000 1.075 83 A CA -0.119 51.841 52.037 -0.127 0.000 0.680 83 A CB 0.787 19.783 19.000 -0.007 0.000 1.279 83 A HN 0.541 nan 8.150 nan 0.000 0.411 84 N N 1.003 119.603 118.700 -0.167 0.000 2.558 84 N HA 0.436 5.176 4.740 0.000 0.000 0.242 84 N C -0.811 174.645 175.510 -0.090 0.000 0.979 84 N CA -0.285 52.650 53.050 -0.193 0.000 0.931 84 N CB 0.753 39.164 38.487 -0.127 0.000 1.122 84 N HN 0.661 nan 8.380 nan 0.000 0.508 85 Y N 0.822 120.973 120.300 -0.248 0.000 2.223 85 Y HA 0.033 4.583 4.550 0.000 0.000 0.352 85 Y C 0.855 176.585 175.900 -0.284 0.000 1.293 85 Y CA -0.665 57.183 58.100 -0.420 0.000 1.601 85 Y CB 0.632 38.747 38.460 -0.575 0.000 1.407 85 Y HN 0.213 nan 8.280 nan 0.000 0.639 86 Q N 0.897 120.630 119.800 -0.111 0.000 2.320 86 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 86 Q C -1.428 174.564 176.000 -0.012 0.000 1.023 86 Q CA -0.643 55.134 55.803 -0.043 0.000 0.744 86 Q CB 2.231 30.960 28.738 -0.015 0.000 1.246 86 Q HN 0.327 nan 8.270 nan 0.000 0.462 87 V N 4.976 124.891 119.914 0.003 0.000 2.455 87 V HA 0.251 4.371 4.120 0.000 0.000 0.273 87 V C -2.014 174.128 176.094 0.080 0.000 1.045 87 V CA -1.430 60.895 62.300 0.041 0.000 0.976 87 V CB 0.687 32.510 31.823 -0.000 0.000 0.993 87 V HN 0.603 nan 8.190 nan 0.000 0.475 88 P HA 0.550 nan 4.420 nan 0.000 0.292 88 P C -0.836 176.530 177.300 0.111 0.000 1.287 88 P CA -0.448 62.705 63.100 0.088 0.000 0.800 88 P CB 1.206 32.944 31.700 0.064 0.000 0.945 89 M N -0.617 119.052 119.600 0.115 0.000 2.790 89 M HA 0.443 4.923 4.480 0.000 0.000 0.272 89 M C -1.044 175.316 176.300 0.100 0.000 1.168 89 M CA -0.977 54.398 55.300 0.126 0.000 0.829 89 M CB 1.728 34.441 32.600 0.188 0.000 1.675 89 M HN 0.058 nan 8.290 nan 0.000 0.505 90 E N 0.863 121.113 120.200 0.083 0.000 2.422 90 E HA 0.376 4.726 4.350 0.000 0.000 0.260 90 E C -0.855 175.782 176.600 0.062 0.000 1.108 90 E CA -0.452 55.986 56.400 0.063 0.000 0.943 90 E CB 1.008 30.736 29.700 0.047 0.000 0.961 90 E HN 0.406 nan 8.360 nan 0.000 0.443 91 V N 2.179 122.125 119.914 0.053 0.000 2.357 91 V HA 0.081 4.201 4.120 0.000 0.000 0.281 91 V C 0.128 176.241 176.094 0.031 0.000 1.015 91 V CA -0.751 61.579 62.300 0.049 0.000 0.827 91 V CB 1.245 33.109 31.823 0.068 0.000 1.018 91 V HN 0.706 nan 8.190 nan 0.000 0.432 92 S N 7.177 122.887 115.700 0.016 0.000 2.553 92 S HA 0.042 4.513 4.470 0.000 0.000 0.293 92 S C -0.457 174.146 174.600 0.005 0.000 1.296 92 S CA -0.145 58.058 58.200 0.005 0.000 1.046 92 S CB 0.842 64.037 63.200 -0.008 0.000 0.810 92 S HN 0.662 nan 8.310 nan 0.000 0.505 93 P HA -0.179 nan 4.420 nan 0.000 0.216 93 P C 0.926 178.223 177.300 -0.005 0.000 1.153 93 P CA 1.480 64.581 63.100 0.002 0.000 0.858 93 P CB -0.109 31.591 31.700 0.001 0.000 0.789 94 R N -0.419 120.075 120.500 -0.009 0.000 2.316 94 R HA -0.099 4.241 4.340 0.000 0.000 0.232 94 R C 2.529 178.815 176.300 -0.023 0.000 1.137 94 R CA 1.112 57.203 56.100 -0.015 0.000 1.012 94 R CB -0.682 29.608 30.300 -0.018 0.000 0.859 94 R HN 0.253 nan 8.270 nan 0.000 0.474 95 R N 0.457 120.944 120.500 -0.021 0.000 2.191 95 R HA 0.049 4.389 4.340 0.000 0.000 0.196 95 R C 1.830 178.108 176.300 -0.037 0.000 0.991 95 R CA 0.240 56.321 56.100 -0.032 0.000 1.075 95 R CB 0.285 30.575 30.300 -0.018 0.000 1.040 95 R HN 0.170 nan 8.270 nan 0.000 0.526 96 Q N 0.570 120.366 119.800 -0.008 0.000 2.077 96 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 96 Q C 2.040 178.033 176.000 -0.012 0.000 0.989 96 Q CA 2.179 57.989 55.803 0.012 0.000 0.853 96 Q CB -0.145 28.609 28.738 0.027 0.000 0.907 96 Q HN 0.436 nan 8.270 nan 0.000 0.418 97 Q N 0.416 120.203 119.800 -0.020 0.000 2.020 97 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 97 Q C 2.157 178.127 176.000 -0.049 0.000 0.982 97 Q CA 1.885 57.673 55.803 -0.024 0.000 0.838 97 Q CB 0.031 28.761 28.738 -0.014 0.000 0.899 97 Q HN 0.263 nan 8.270 nan 0.000 0.423 98 S N 1.060 116.717 115.700 -0.071 0.000 2.365 98 S HA -0.202 4.268 4.470 0.000 0.000 0.225 98 S C 1.953 176.423 174.600 -0.218 0.000 1.039 98 S CA 1.534 59.666 58.200 -0.114 0.000 1.033 98 S CB -0.433 62.703 63.200 -0.106 0.000 0.887 98 S HN 0.353 nan 8.310 nan 0.000 0.447 99 L N 1.050 122.099 121.223 -0.290 0.000 2.027 99 L HA -0.127 4.213 4.340 0.000 0.000 0.206 99 L C 2.871 179.376 176.870 -0.608 0.000 1.074 99 L CA 1.155 55.601 54.840 -0.657 0.000 0.745 99 L CB -0.843 40.854 42.059 -0.604 0.000 0.898 99 L HN 0.343 nan 8.230 nan 0.000 0.433 100 A N 0.596 123.335 122.820 -0.135 0.000 1.849 100 A HA -0.239 4.081 4.320 0.000 0.000 0.217 100 A C 2.226 179.857 177.584 0.079 0.000 1.202 100 A CA 1.918 54.019 52.037 0.106 0.000 0.629 100 A CB -1.059 17.985 19.000 0.073 0.000 0.834 100 A HN 0.355 nan 8.150 nan 0.000 0.447 101 L N -1.150 120.097 121.223 0.040 0.000 2.034 101 L HA -0.301 4.039 4.340 0.000 0.000 0.217 101 L C 2.837 179.736 176.870 0.048 0.000 1.077 101 L CA 2.255 57.180 54.840 0.141 0.000 0.769 101 L CB -0.639 41.490 42.059 0.117 0.000 0.890 101 L HN 0.501 nan 8.230 nan 0.000 0.435 102 R N -0.543 119.882 120.500 -0.124 0.000 2.083 102 R HA -0.202 4.138 4.340 0.000 0.000 0.237 102 R C 2.297 178.566 176.300 -0.051 0.000 1.137 102 R CA 1.876 57.866 56.100 -0.184 0.000 0.951 102 R CB -0.221 29.857 30.300 -0.370 0.000 0.851 102 R HN 0.362 nan 8.270 nan 0.000 0.434 103 W N 0.535 121.855 121.300 0.033 0.000 2.381 103 W HA -0.131 4.529 4.660 0.000 0.000 0.301 103 W C 1.987 178.542 176.519 0.061 0.000 1.205 103 W CA 0.239 57.606 57.345 0.036 0.000 1.285 103 W CB -0.851 28.626 29.460 0.029 0.000 1.133 103 W HN 0.165 nan 8.180 nan 0.000 0.521 104 L N 0.001 121.417 121.223 0.323 0.000 1.978 104 L HA -0.233 4.107 4.340 0.000 0.000 0.218 104 L C 2.209 179.235 176.870 0.260 0.000 1.075 104 L CA 1.740 56.758 54.840 0.296 0.000 0.767 104 L CB -1.833 40.466 42.059 0.401 0.000 0.890 104 L HN -0.137 nan 8.230 nan 0.000 0.434 105 V N -0.859 119.163 119.914 0.180 0.000 2.626 105 V HA -0.240 3.880 4.120 0.000 0.000 0.252 105 V C 2.510 178.636 176.094 0.054 0.000 1.067 105 V CA 1.135 63.458 62.300 0.038 0.000 1.081 105 V CB -0.462 31.256 31.823 -0.175 0.000 0.686 105 V HN 0.520 nan 8.190 nan 0.000 0.468 106 Q N -0.073 119.784 119.800 0.096 0.000 2.062 106 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 106 Q C 2.486 178.552 176.000 0.109 0.000 0.967 106 Q CA 1.447 57.312 55.803 0.103 0.000 0.832 106 Q CB -0.362 28.471 28.738 0.158 0.000 0.899 106 Q HN 0.631 nan 8.270 nan 0.000 0.442 107 A N 1.249 124.152 122.820 0.138 0.000 2.024 107 A HA -0.179 4.141 4.320 0.000 0.000 0.220 107 A C 2.202 179.845 177.584 0.099 0.000 1.164 107 A CA 1.559 53.662 52.037 0.110 0.000 0.643 107 A CB -0.711 18.359 19.000 0.116 0.000 0.806 107 A HN 0.408 nan 8.150 nan 0.000 0.451 108 A N 0.820 123.707 122.820 0.112 0.000 1.834 108 A HA -0.236 4.084 4.320 0.000 0.000 0.216 108 A C 1.858 179.481 177.584 0.065 0.000 1.203 108 A CA 1.624 53.721 52.037 0.100 0.000 0.621 108 A CB -0.852 18.214 19.000 0.110 0.000 0.841 108 A HN 0.627 nan 8.150 nan 0.000 0.446 109 N N -0.166 118.564 118.700 0.051 0.000 2.519 109 N HA -0.157 4.583 4.740 0.000 0.000 0.186 109 N C 1.747 177.277 175.510 0.035 0.000 1.062 109 N CA 1.241 54.311 53.050 0.034 0.000 0.910 109 N CB -0.190 38.311 38.487 0.023 0.000 0.958 109 N HN 0.680 nan 8.380 nan 0.000 0.445 110 Q N 0.454 120.281 119.800 0.044 0.000 2.187 110 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 110 Q C 0.457 176.480 176.000 0.038 0.000 0.957 110 Q CA 0.350 56.177 55.803 0.039 0.000 0.857 110 Q CB 0.163 28.927 28.738 0.043 0.000 0.929 110 Q HN 0.270 nan 8.270 nan 0.000 0.453 111 R N 1.885 122.413 120.500 0.047 0.000 2.802 111 R HA -0.071 4.269 4.340 0.000 0.000 0.264 111 R C -1.738 174.585 176.300 0.038 0.000 0.996 111 R CA -0.233 55.898 56.100 0.051 0.000 1.123 111 R CB -0.155 30.183 30.300 0.063 0.000 0.996 111 R HN 0.122 nan 8.270 nan 0.000 0.444 112 P HA 0.071 nan 4.420 nan 0.000 0.258 112 P C -0.808 176.509 177.300 0.028 0.000 1.416 112 P CA 0.207 63.327 63.100 0.033 0.000 0.927 112 P CB 0.449 32.171 31.700 0.036 0.000 1.444 113 E N 0.935 121.147 120.200 0.019 0.000 2.373 113 E HA 0.089 4.439 4.350 0.000 0.000 0.267 113 E C 1.198 177.787 176.600 -0.019 0.000 1.032 113 E CA -0.114 56.276 56.400 -0.016 0.000 0.889 113 E CB 0.952 30.594 29.700 -0.098 0.000 0.984 113 E HN 0.155 nan 8.360 nan 0.000 0.425 114 R N 1.590 122.078 120.500 -0.020 0.000 2.297 114 R HA 0.111 4.451 4.340 0.000 0.000 0.197 114 R C 0.510 176.801 176.300 -0.016 0.000 0.943 114 R CA 0.317 56.411 56.100 -0.010 0.000 1.038 114 R CB 0.303 30.602 30.300 -0.002 0.000 0.957 114 R HN 0.330 nan 8.270 nan 0.000 0.484 115 R N -0.983 119.497 120.500 -0.033 0.000 2.854 115 R HA 0.472 4.812 4.340 0.000 0.000 0.271 115 R C 0.313 176.594 176.300 -0.032 0.000 0.994 115 R CA -0.249 55.835 56.100 -0.027 0.000 0.945 115 R CB 1.514 31.797 30.300 -0.027 0.000 1.194 115 R HN -0.096 nan 8.270 nan 0.000 0.476 116 A N 1.033 123.846 122.820 -0.012 0.000 2.067 116 A HA 0.008 4.328 4.320 0.000 0.000 0.217 116 A C 1.797 179.385 177.584 0.007 0.000 1.156 116 A CA 1.537 53.574 52.037 0.000 0.000 0.683 116 A CB -0.292 18.715 19.000 0.012 0.000 0.808 116 A HN 0.762 nan 8.150 nan 0.000 0.455 117 A N 0.067 122.886 122.820 -0.002 0.000 1.930 117 A HA 0.077 4.397 4.320 0.000 0.000 0.215 117 A C 2.185 179.747 177.584 -0.038 0.000 1.176 117 A CA 1.615 53.654 52.037 0.004 0.000 0.632 117 A CB -1.006 18.000 19.000 0.009 0.000 0.819 117 A HN 0.995 nan 8.150 nan 0.000 0.445 118 V N -2.116 117.733 119.914 -0.108 0.000 2.759 118 V HA -0.131 3.989 4.120 0.000 0.000 0.256 118 V C 2.124 177.969 176.094 -0.416 0.000 1.080 118 V CA 1.741 63.867 62.300 -0.291 0.000 1.101 118 V CB -0.945 30.674 31.823 -0.340 0.000 0.698 118 V HN 0.475 nan 8.190 nan 0.000 0.477 119 R N 0.039 120.433 120.500 -0.176 0.000 2.062 119 R HA 0.138 4.478 4.340 0.000 0.000 0.226 119 R C 2.334 178.666 176.300 0.053 0.000 1.125 119 R CA 1.538 57.598 56.100 -0.066 0.000 0.966 119 R CB -0.280 30.014 30.300 -0.011 0.000 0.861 119 R HN 0.419 nan 8.270 nan 0.000 0.433 120 I N 0.791 121.414 120.570 0.088 0.000 2.439 120 I HA -0.116 4.054 4.170 0.000 0.000 0.251 120 I C 2.435 178.659 176.117 0.177 0.000 1.139 120 I CA 0.939 62.354 61.300 0.192 0.000 1.438 120 I CB -1.266 36.890 38.000 0.260 0.000 1.085 120 I HN 0.103 nan 8.210 nan 0.000 0.427 121 A N 0.476 123.368 122.820 0.120 0.000 1.873 121 A HA -0.194 4.126 4.320 0.000 0.000 0.215 121 A C 2.211 179.929 177.584 0.222 0.000 1.186 121 A CA 1.258 53.378 52.037 0.138 0.000 0.616 121 A CB -1.081 17.988 19.000 0.115 0.000 0.823 121 A HN 0.453 nan 8.150 nan 0.000 0.442 122 H N -1.653 117.452 119.070 0.059 0.000 2.353 122 H HA -0.115 4.441 4.556 0.000 0.000 0.300 122 H C 2.056 177.417 175.328 0.056 0.000 1.090 122 H CA 1.360 57.437 56.048 0.049 0.000 1.327 122 H CB 0.223 30.012 29.762 0.044 0.000 1.383 122 H HN 0.529 nan 8.280 nan 0.000 0.508 123 E N 0.992 121.317 120.200 0.209 0.000 2.427 123 E HA -0.021 4.329 4.350 0.000 0.000 0.196 123 E C 1.870 178.547 176.600 0.128 0.000 1.028 123 E CA 0.157 56.650 56.400 0.155 0.000 0.864 123 E CB -0.008 29.792 29.700 0.167 0.000 0.813 123 E HN 0.412 nan 8.360 nan 0.000 0.514 124 L N -0.553 120.747 121.223 0.129 0.000 2.307 124 L HA 0.069 4.409 4.340 0.000 0.000 0.211 124 L C 2.126 179.026 176.870 0.051 0.000 1.099 124 L CA 0.396 55.284 54.840 0.080 0.000 0.816 124 L CB -0.101 42.019 42.059 0.102 0.000 0.952 124 L HN 0.255 nan 8.230 nan 0.000 0.455 125 M N -0.653 118.986 119.600 0.065 0.000 2.102 125 M HA -0.144 4.336 4.480 0.000 0.000 0.259 125 M C 1.734 178.044 176.300 0.016 0.000 1.083 125 M CA 1.530 56.849 55.300 0.033 0.000 1.141 125 M CB -0.424 32.190 32.600 0.024 0.000 1.318 125 M HN 0.054 nan 8.290 nan 0.000 0.421 126 D N 0.892 121.305 120.400 0.020 0.000 2.149 126 D HA -0.158 4.482 4.640 0.000 0.000 0.194 126 D C 1.851 178.157 176.300 0.009 0.000 1.001 126 D CA 1.814 55.820 54.000 0.010 0.000 0.849 126 D CB -0.180 40.633 40.800 0.021 0.000 0.939 126 D HN 0.371 nan 8.370 nan 0.000 0.449 127 A N 0.504 123.335 122.820 0.018 0.000 1.897 127 A HA 0.123 4.443 4.320 0.000 0.000 0.215 127 A C 2.283 179.861 177.584 -0.011 0.000 1.181 127 A CA 1.769 53.810 52.037 0.007 0.000 0.620 127 A CB -0.758 18.252 19.000 0.017 0.000 0.821 127 A HN 0.211 nan 8.150 nan 0.000 0.443 128 A N -0.060 122.752 122.820 -0.013 0.000 1.917 128 A HA -0.268 4.052 4.320 0.000 0.000 0.219 128 A C 2.040 179.615 177.584 -0.015 0.000 1.182 128 A CA 2.033 54.057 52.037 -0.021 0.000 0.633 128 A CB -0.588 18.405 19.000 -0.011 0.000 0.819 128 A HN 0.677 nan 8.150 nan 0.000 0.448 129 E N -1.504 118.690 120.200 -0.010 0.000 2.152 129 E HA 0.115 4.465 4.350 0.000 0.000 0.192 129 E C 1.010 177.603 176.600 -0.012 0.000 0.983 129 E CA 0.783 57.176 56.400 -0.011 0.000 0.818 129 E CB -0.143 29.551 29.700 -0.011 0.000 0.758 129 E HN 0.842 nan 8.360 nan 0.000 0.467 130 G N 1.260 110.052 108.800 -0.012 0.000 2.237 130 G HA2 -0.205 3.755 3.960 0.000 0.000 0.153 130 G HA3 -0.205 3.755 3.960 0.000 0.000 0.153 130 G C 0.291 175.181 174.900 -0.016 0.000 1.039 130 G CA 0.249 45.340 45.100 -0.015 0.000 0.719 130 G HN 0.376 nan 8.290 nan 0.000 0.491 131 K N -0.930 119.463 120.400 -0.013 0.000 2.603 131 K HA 0.493 4.813 4.320 0.000 0.000 0.195 131 K C 0.983 177.578 176.600 -0.009 0.000 1.213 131 K CA 0.132 56.411 56.287 -0.014 0.000 1.084 131 K CB 0.646 33.138 32.500 -0.014 0.000 0.981 131 K HN 0.689 nan 8.250 nan 0.000 0.577 132 G N 0.223 109.022 108.800 -0.002 0.000 2.553 132 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 132 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 132 G C 0.783 175.685 174.900 0.004 0.000 1.349 132 G CA -0.271 44.837 45.100 0.013 0.000 1.037 132 G HN 0.167 nan 8.290 nan 0.000 0.508 133 G N -1.023 107.790 108.800 0.022 0.000 2.511 133 G HA2 0.188 4.148 3.960 0.000 0.000 0.217 133 G HA3 0.188 4.148 3.960 0.000 0.000 0.217 133 G C 1.546 176.441 174.900 -0.009 0.000 1.133 133 G CA 1.387 46.491 45.100 0.008 0.000 0.792 133 G HN 0.888 nan 8.290 nan 0.000 0.539 134 A N -0.175 122.666 122.820 0.034 0.000 2.251 134 A HA 0.466 4.786 4.320 0.000 0.000 0.209 134 A C 2.103 179.678 177.584 -0.015 0.000 1.187 134 A CA 0.735 52.809 52.037 0.062 0.000 0.823 134 A CB 0.139 19.233 19.000 0.155 0.000 0.846 134 A HN 0.195 nan 8.150 nan 0.000 0.486 135 V N -0.789 119.099 119.914 -0.042 0.000 2.672 135 V HA -0.028 4.092 4.120 0.000 0.000 0.242 135 V C 2.323 178.349 176.094 -0.114 0.000 1.059 135 V CA 1.055 63.317 62.300 -0.064 0.000 1.081 135 V CB -0.329 31.472 31.823 -0.036 0.000 0.752 135 V HN 0.271 nan 8.190 nan 0.000 0.472 136 K N 1.007 121.342 120.400 -0.108 0.000 2.063 136 K HA -0.129 4.191 4.320 0.000 0.000 0.208 136 K C 2.045 178.520 176.600 -0.209 0.000 1.048 136 K CA 1.417 57.629 56.287 -0.124 0.000 0.928 136 K CB -0.241 32.206 32.500 -0.089 0.000 0.713 136 K HN 0.351 nan 8.250 nan 0.000 0.442 137 K N 0.479 120.688 120.400 -0.317 0.000 2.366 137 K HA -0.068 4.252 4.320 0.000 0.000 0.198 137 K C 1.969 178.087 176.600 -0.802 0.000 1.044 137 K CA 0.434 56.372 56.287 -0.581 0.000 0.973 137 K CB 0.202 32.208 32.500 -0.823 0.000 0.767 137 K HN 0.058 nan 8.250 nan 0.000 0.475 138 K N 1.722 121.794 120.400 -0.548 0.000 2.128 138 K HA -0.072 4.248 4.320 0.000 0.000 0.202 138 K C 1.390 177.857 176.600 -0.222 0.000 1.050 138 K CA 0.972 57.017 56.287 -0.404 0.000 0.966 138 K CB 0.278 32.678 32.500 -0.167 0.000 0.759 138 K HN 0.094 nan 8.250 nan 0.000 0.454 139 E N 0.815 120.913 120.200 -0.170 0.000 2.077 139 E HA -0.197 4.153 4.350 0.000 0.000 0.193 139 E C 1.562 178.095 176.600 -0.112 0.000 0.989 139 E CA 1.449 57.784 56.400 -0.109 0.000 0.800 139 E CB -0.105 29.544 29.700 -0.085 0.000 0.746 139 E HN 0.360 nan 8.360 nan 0.000 0.452 140 D N -0.002 120.306 120.400 -0.153 0.000 2.221 140 D HA -0.137 4.503 4.640 0.000 0.000 0.204 140 D C 1.709 177.942 176.300 -0.112 0.000 0.982 140 D CA 0.622 54.544 54.000 -0.131 0.000 0.857 140 D CB 0.278 40.980 40.800 -0.162 0.000 0.934 140 D HN -0.052 nan 8.370 nan 0.000 0.475 141 V N 0.136 119.965 119.914 -0.142 0.000 2.649 141 V HA -0.087 4.033 4.120 0.000 0.000 0.248 141 V C 1.902 177.983 176.094 -0.022 0.000 1.054 141 V CA 1.370 63.627 62.300 -0.072 0.000 1.073 141 V CB -0.244 31.536 31.823 -0.072 0.000 0.699 141 V HN 0.222 nan 8.190 nan 0.000 0.463 142 E N -0.231 119.949 120.200 -0.033 0.000 2.285 142 E HA -0.093 4.257 4.350 0.000 0.000 0.194 142 E C 2.354 178.947 176.600 -0.011 0.000 0.997 142 E CA 0.408 56.802 56.400 -0.010 0.000 0.845 142 E CB -0.063 29.629 29.700 -0.014 0.000 0.782 142 E HN 0.508 nan 8.360 nan 0.000 0.491 143 R N 0.266 120.752 120.500 -0.023 0.000 2.066 143 R HA -0.061 4.279 4.340 0.000 0.000 0.232 143 R C 2.279 178.575 176.300 -0.007 0.000 1.131 143 R CA 1.140 57.228 56.100 -0.018 0.000 0.955 143 R CB -0.124 30.160 30.300 -0.027 0.000 0.851 143 R HN 0.168 nan 8.270 nan 0.000 0.432 144 M N 0.845 120.444 119.600 -0.003 0.000 2.080 144 M HA -0.046 4.434 4.480 0.000 0.000 0.260 144 M C 1.477 177.791 176.300 0.023 0.000 1.068 144 M CA 1.036 56.343 55.300 0.012 0.000 1.109 144 M CB -1.171 31.439 32.600 0.017 0.000 1.342 144 M HN 0.050 nan 8.290 nan 0.000 0.405 145 A N 0.069 122.904 122.820 0.026 0.000 2.387 145 A HA 0.122 4.442 4.320 0.000 0.000 0.251 145 A C 1.311 178.906 177.584 0.018 0.000 1.113 145 A CA 0.197 52.254 52.037 0.032 0.000 0.794 145 A CB 0.177 19.200 19.000 0.038 0.000 1.069 145 A HN 0.596 nan 8.150 nan 0.000 0.506 146 E N -2.004 118.205 120.200 0.015 0.000 4.665 146 E HA -0.388 3.962 4.350 0.000 0.000 0.181 146 E C 1.691 178.284 176.600 -0.012 0.000 1.307 146 E CA 2.514 58.913 56.400 -0.000 0.000 2.299 146 E CB -1.853 27.846 29.700 -0.002 0.000 1.862 146 E HN 1.191 nan 8.360 nan 0.000 0.373 147 A N 0.829 123.645 122.820 -0.006 0.000 1.933 147 A HA -0.113 4.207 4.320 0.000 0.000 0.218 147 A C 1.646 179.227 177.584 -0.006 0.000 1.175 147 A CA 1.677 53.707 52.037 -0.011 0.000 0.628 147 A CB -0.363 18.635 19.000 -0.004 0.000 0.814 147 A HN 0.353 nan 8.150 nan 0.000 0.444 148 N N -0.820 117.895 118.700 0.024 0.000 2.313 148 N HA 0.028 4.768 4.740 0.000 0.000 0.207 148 N C 1.269 176.802 175.510 0.039 0.000 1.141 148 N CA -0.049 53.048 53.050 0.078 0.000 0.830 148 N CB 0.060 38.614 38.487 0.111 0.000 1.008 148 N HN 0.518 nan 8.380 nan 0.000 0.481 149 R N 0.832 121.315 120.500 -0.028 0.000 2.280 149 R HA 0.027 4.367 4.340 0.000 0.000 0.207 149 R C 1.857 178.079 176.300 -0.129 0.000 1.043 149 R CA 0.536 56.608 56.100 -0.047 0.000 1.006 149 R CB 0.104 30.384 30.300 -0.033 0.000 0.885 149 R HN 0.104 nan 8.270 nan 0.000 0.467 150 A N 0.750 123.411 122.820 -0.264 0.000 1.869 150 A HA -0.212 4.108 4.320 0.000 0.000 0.218 150 A C 0.834 178.107 177.584 -0.518 0.000 1.203 150 A CA 1.270 53.017 52.037 -0.483 0.000 0.638 150 A CB -0.783 17.711 19.000 -0.845 0.000 0.831 150 A HN 0.503 nan 8.150 nan 0.000 0.450 151 Y N -0.133 119.972 120.300 -0.325 0.000 3.007 151 Y HA 0.454 5.004 4.550 0.000 0.000 0.390 151 Y C 1.733 177.360 175.900 -0.455 0.000 1.065 151 Y CA -0.114 57.598 58.100 -0.647 0.000 1.845 151 Y CB -0.815 37.210 38.460 -0.725 0.000 1.828 151 Y HN 0.315 nan 8.280 nan 0.000 0.458 152 A N 0.104 122.862 122.820 -0.103 0.000 1.975 152 A HA -0.124 4.196 4.320 0.000 0.000 0.215 152 A C 1.782 179.418 177.584 0.087 0.000 1.170 152 A CA 0.729 52.778 52.037 0.020 0.000 0.656 152 A CB -0.628 18.401 19.000 0.048 0.000 0.821 152 A HN 0.713 nan 8.150 nan 0.000 0.449 153 H N -2.067 117.012 119.070 0.015 0.000 2.574 153 H HA 0.060 4.616 4.556 0.000 0.000 0.277 153 H C -0.158 175.427 175.328 0.429 0.000 1.058 153 H CA 0.141 56.289 56.048 0.166 0.000 1.171 153 H CB -1.015 28.832 29.762 0.143 0.000 1.304 153 H HN 0.715 nan 8.280 nan 0.000 0.620 154 Y N 1.037 121.272 120.300 -0.108 0.000 2.751 154 Y HA 0.284 4.834 4.550 0.000 0.000 0.289 154 Y C 1.051 176.987 175.900 0.061 0.000 1.110 154 Y CA -0.703 57.356 58.100 -0.068 0.000 1.251 154 Y CB 0.461 38.842 38.460 -0.132 0.000 1.178 154 Y HN 0.115 nan 8.280 nan 0.000 0.540 155 R N 0.569 121.246 120.500 0.295 0.000 2.357 155 R HA -0.115 4.225 4.340 0.000 0.000 0.202 155 R C 0.378 177.014 176.300 0.561 0.000 1.047 155 R CA 0.274 56.583 56.100 0.347 0.000 1.034 155 R CB -0.330 30.107 30.300 0.228 0.000 0.875 155 R HN 0.411 nan 8.270 nan 0.000 0.473 156 W N 0.000 121.342 121.300 0.069 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.367 57.345 0.037 0.000 1.226 156 W CB 0.000 29.472 29.460 0.020 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535