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 1xbt_1_E DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYTKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.288 176.300 -0.020 0.000 0.893 18 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 18 R CB 0.000 30.307 30.300 0.012 0.000 0.687 19 G N 0.806 109.585 108.800 -0.036 0.000 2.580 19 G HA2 0.417 4.377 3.960 -0.000 0.000 0.278 19 G HA3 0.417 4.377 3.960 -0.000 0.000 0.278 19 G C -0.723 174.146 174.900 -0.052 0.000 1.212 19 G CA 0.040 45.105 45.100 -0.058 0.000 0.939 19 G HN 0.366 nan 8.290 nan 0.000 0.513 20 Q N -1.148 118.612 119.800 -0.066 0.000 2.503 20 Q HA 0.337 4.676 4.340 -0.000 0.000 0.268 20 Q C -1.739 174.227 176.000 -0.056 0.000 0.982 20 Q CA -0.594 55.179 55.803 -0.051 0.000 0.907 20 Q CB 2.120 30.829 28.738 -0.047 0.000 1.467 20 Q HN 0.516 nan 8.270 nan 0.000 0.394 21 I N 2.801 123.349 120.570 -0.036 0.000 2.418 21 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 21 I C -0.696 175.413 176.117 -0.014 0.000 1.008 21 I CA -0.574 60.709 61.300 -0.027 0.000 1.104 21 I CB 2.010 39.998 38.000 -0.021 0.000 1.264 21 I HN 0.474 nan 8.210 nan 0.000 0.438 22 Q N 5.010 124.804 119.800 -0.010 0.000 2.316 22 Q HA 0.641 4.981 4.340 -0.000 0.000 0.264 22 Q C -1.254 174.745 176.000 -0.001 0.000 0.987 22 Q CA -0.756 55.047 55.803 0.001 0.000 0.852 22 Q CB 3.399 32.146 28.738 0.014 0.000 1.287 22 Q HN 0.397 nan 8.270 nan 0.000 0.448 23 V N 4.104 124.017 119.914 -0.003 0.000 2.487 23 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 23 V C -0.552 175.536 176.094 -0.011 0.000 1.028 23 V CA -0.594 61.701 62.300 -0.008 0.000 0.860 23 V CB 1.646 33.462 31.823 -0.011 0.000 0.991 23 V HN 0.666 nan 8.190 nan 0.000 0.427 24 I N 6.208 126.769 120.570 -0.015 0.000 2.359 24 I HA 0.444 4.614 4.170 -0.000 0.000 0.284 24 I C -0.348 175.749 176.117 -0.034 0.000 1.018 24 I CA -0.044 61.245 61.300 -0.019 0.000 1.173 24 I CB 1.099 39.092 38.000 -0.013 0.000 1.326 24 I HN 0.368 nan 8.210 nan 0.000 0.462 25 L N 5.300 126.502 121.223 -0.034 0.000 2.331 25 L HA 0.986 5.326 4.340 -0.000 0.000 0.268 25 L C 0.482 177.324 176.870 -0.047 0.000 1.015 25 L CA -0.677 54.136 54.840 -0.045 0.000 0.807 25 L CB 1.867 43.905 42.059 -0.036 0.000 1.293 25 L HN 0.726 nan 8.230 nan 0.000 0.451 26 G N 0.055 108.821 108.800 -0.056 0.000 2.339 26 G HA2 0.231 4.191 3.960 -0.000 0.000 0.302 26 G HA3 0.231 4.191 3.960 -0.000 0.000 0.302 26 G C -3.285 171.574 174.900 -0.068 0.000 1.425 26 G CA -0.729 44.335 45.100 -0.060 0.000 0.899 26 G HN 0.306 nan 8.290 nan 0.000 0.619 27 P HA 0.377 nan 4.420 nan 0.000 0.289 27 P C 0.422 177.647 177.300 -0.125 0.000 1.299 27 P CA -0.447 62.616 63.100 -0.061 0.000 0.766 27 P CB 0.557 32.239 31.700 -0.029 0.000 1.226 28 M N -0.828 118.635 119.600 -0.228 0.000 2.240 28 M HA 0.110 4.590 4.480 -0.000 0.000 0.317 28 M C 0.360 176.423 176.300 -0.395 0.000 1.087 28 M CA 0.741 55.713 55.300 -0.547 0.000 1.176 28 M CB -0.805 31.166 32.600 -1.047 0.000 1.439 28 M HN 0.369 nan 8.290 nan 0.000 0.452 29 F N -1.387 118.574 119.950 0.019 0.000 2.988 29 F HA -0.286 4.241 4.527 -0.000 0.000 0.287 29 F C 1.359 177.166 175.800 0.013 0.000 0.781 29 F CA 0.403 58.418 58.000 0.025 0.000 1.221 29 F CB -2.411 36.614 39.000 0.040 0.000 1.392 29 F HN 0.715 nan 8.300 nan 0.000 0.425 30 S N -0.667 115.082 115.700 0.083 0.000 2.540 30 S HA 0.511 4.981 4.470 -0.000 0.000 0.218 30 S C 1.522 176.143 174.600 0.035 0.000 0.977 30 S CA 0.477 58.706 58.200 0.050 0.000 0.918 30 S CB 1.037 64.240 63.200 0.004 0.000 0.806 30 S HN 1.675 nan 8.310 nan 0.000 0.496 31 G N 2.012 110.835 108.800 0.039 0.000 2.149 31 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 31 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 31 G C 0.636 175.543 174.900 0.012 0.000 1.018 31 G CA 0.397 45.517 45.100 0.032 0.000 0.728 31 G HN 0.499 nan 8.290 nan 0.000 0.508 32 K N 0.135 120.532 120.400 -0.007 0.000 2.032 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 32 K C 2.662 179.260 176.600 -0.003 0.000 1.048 32 K CA 1.711 57.989 56.287 -0.016 0.000 0.927 32 K CB -0.264 32.211 32.500 -0.041 0.000 0.712 32 K HN 0.352 nan 8.250 nan 0.000 0.441 33 S N 0.418 116.119 115.700 0.003 0.000 2.368 33 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 33 S C 2.030 176.643 174.600 0.023 0.000 1.030 33 S CA 1.657 59.867 58.200 0.016 0.000 0.999 33 S CB -0.298 62.916 63.200 0.023 0.000 0.844 33 S HN 0.353 nan 8.310 nan 0.000 0.459 34 T N 1.397 115.965 114.554 0.023 0.000 2.777 34 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 34 T C 1.880 176.592 174.700 0.020 0.000 1.040 34 T CA 1.555 63.670 62.100 0.025 0.000 1.141 34 T CB -0.318 68.566 68.868 0.027 0.000 0.868 34 T HN 0.400 nan 8.240 nan 0.000 0.444 35 E N 1.123 121.333 120.200 0.016 0.000 2.110 35 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 35 E C 1.999 178.610 176.600 0.019 0.000 0.988 35 E CA 0.717 57.125 56.400 0.013 0.000 0.804 35 E CB -0.602 29.102 29.700 0.007 0.000 0.745 35 E HN 0.371 nan 8.360 nan 0.000 0.458 36 L N -0.206 121.029 121.223 0.021 0.000 1.989 36 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 36 L C 2.147 179.040 176.870 0.039 0.000 1.071 36 L CA 1.949 56.807 54.840 0.029 0.000 0.749 36 L CB -0.468 41.606 42.059 0.025 0.000 0.890 36 L HN 0.207 nan 8.230 nan 0.000 0.431 37 M N -0.756 118.865 119.600 0.035 0.000 2.175 37 M HA -0.166 4.313 4.480 -0.000 0.000 0.264 37 M C 2.436 178.759 176.300 0.037 0.000 1.063 37 M CA 1.501 56.824 55.300 0.039 0.000 1.119 37 M CB -1.335 31.286 32.600 0.034 0.000 1.377 37 M HN 0.368 nan 8.290 nan 0.000 0.415 38 R N 0.348 120.864 120.500 0.027 0.000 2.096 38 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 38 R C 2.299 178.608 176.300 0.014 0.000 1.139 38 R CA 1.660 57.769 56.100 0.015 0.000 0.952 38 R CB -0.063 30.241 30.300 0.006 0.000 0.854 38 R HN 0.329 nan 8.270 nan 0.000 0.436 39 R N -0.276 120.243 120.500 0.032 0.000 2.081 39 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 39 R C 2.338 178.724 176.300 0.143 0.000 1.131 39 R CA 1.546 57.680 56.100 0.057 0.000 0.960 39 R CB -0.351 30.001 30.300 0.088 0.000 0.856 39 R HN 0.144 nan 8.270 nan 0.000 0.436 40 V N 1.114 121.113 119.914 0.143 0.000 2.358 40 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 40 V C 2.341 178.532 176.094 0.163 0.000 1.047 40 V CA 1.631 64.040 62.300 0.182 0.000 1.035 40 V CB -0.476 31.407 31.823 0.100 0.000 0.658 40 V HN 0.303 nan 8.190 nan 0.000 0.452 41 R N -0.371 120.182 120.500 0.088 0.000 2.120 41 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 41 R C 2.507 178.828 176.300 0.035 0.000 1.123 41 R CA 1.284 57.421 56.100 0.062 0.000 0.975 41 R CB -0.342 29.979 30.300 0.036 0.000 0.866 41 R HN 0.471 nan 8.270 nan 0.000 0.446 42 R N -0.323 120.160 120.500 -0.029 0.000 2.091 42 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 42 R C 1.966 178.161 176.300 -0.175 0.000 1.136 42 R CA 1.728 57.734 56.100 -0.157 0.000 0.959 42 R CB -0.245 29.859 30.300 -0.327 0.000 0.856 42 R HN 0.190 nan 8.270 nan 0.000 0.437 43 F N 0.116 120.049 119.950 -0.029 0.000 2.163 43 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 43 F C 2.794 178.682 175.800 0.147 0.000 1.094 43 F CA 1.145 59.124 58.000 -0.035 0.000 1.290 43 F CB -0.294 38.553 39.000 -0.255 0.000 1.017 43 F HN 0.058 nan 8.300 nan 0.000 0.483 44 Q N 0.502 120.465 119.800 0.272 0.000 2.061 44 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 44 Q C 2.241 178.330 176.000 0.148 0.000 0.984 44 Q CA 1.624 57.545 55.803 0.196 0.000 0.846 44 Q CB -0.271 28.545 28.738 0.130 0.000 0.902 44 Q HN 0.340 nan 8.270 nan 0.000 0.421 45 I N 0.345 120.979 120.570 0.106 0.000 2.700 45 I HA -0.129 4.041 4.170 -0.000 0.000 0.261 45 I C 1.246 177.411 176.117 0.081 0.000 1.219 45 I CA 1.189 62.531 61.300 0.070 0.000 1.463 45 I CB -0.682 37.339 38.000 0.036 0.000 1.092 45 I HN 0.307 nan 8.210 nan 0.000 0.452 46 A N -0.268 122.636 122.820 0.139 0.000 2.415 46 A HA 0.141 4.461 4.320 -0.000 0.000 0.248 46 A C 0.987 178.653 177.584 0.137 0.000 1.299 46 A CA -0.070 52.059 52.037 0.154 0.000 0.899 46 A CB -0.032 19.099 19.000 0.219 0.000 0.997 46 A HN 0.523 nan 8.150 nan 0.000 0.506 47 Q N -2.798 117.075 119.800 0.121 0.000 2.393 47 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 47 Q C -0.961 175.051 176.000 0.020 0.000 0.653 47 Q CA 0.855 56.682 55.803 0.040 0.000 1.331 47 Q CB -2.489 26.230 28.738 -0.032 0.000 1.349 47 Q HN 0.751 nan 8.270 nan 0.000 0.824 48 Y N 1.659 122.009 120.300 0.084 0.000 2.497 48 Y HA 0.116 4.666 4.550 -0.000 0.000 0.334 48 Y C 1.353 177.281 175.900 0.047 0.000 1.199 48 Y CA 0.449 58.594 58.100 0.074 0.000 1.425 48 Y CB 0.579 39.113 38.460 0.124 0.000 1.291 48 Y HN -0.175 nan 8.280 nan 0.000 0.562 49 K N 3.208 123.706 120.400 0.163 0.000 2.339 49 K HA 0.297 4.617 4.320 -0.000 0.000 0.286 49 K C -0.989 175.668 176.600 0.095 0.000 1.050 49 K CA -0.182 56.165 56.287 0.099 0.000 0.956 49 K CB 0.292 32.825 32.500 0.055 0.000 0.990 49 K HN 0.582 nan 8.250 nan 0.000 0.475 50 C N 3.333 122.678 119.300 0.075 0.000 2.614 50 C HA 0.636 5.095 4.460 -0.000 0.000 0.320 50 C C -0.858 174.153 174.990 0.036 0.000 1.200 50 C CA -1.037 58.011 59.018 0.049 0.000 1.700 50 C CB 0.963 28.744 27.740 0.069 0.000 2.275 50 C HN 0.741 nan 8.230 nan 0.000 0.492 51 L N 2.477 123.715 121.223 0.024 0.000 2.436 51 L HA 0.853 5.192 4.340 -0.000 0.000 0.268 51 L C -1.146 175.737 176.870 0.021 0.000 0.974 51 L CA -0.118 54.737 54.840 0.025 0.000 0.826 51 L CB 1.739 43.815 42.059 0.028 0.000 1.291 51 L HN 0.520 nan 8.230 nan 0.000 0.406 52 V N 6.047 125.975 119.914 0.023 0.000 2.459 52 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 52 V C -0.079 176.024 176.094 0.015 0.000 1.029 52 V CA -0.381 61.931 62.300 0.021 0.000 0.874 52 V CB 1.652 33.493 31.823 0.031 0.000 0.985 52 V HN 0.655 nan 8.190 nan 0.000 0.438 53 I N 4.521 125.091 120.570 0.001 0.000 2.433 53 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 53 I C -0.059 176.106 176.117 0.080 0.000 1.001 53 I CA -0.408 60.888 61.300 -0.008 0.000 1.119 53 I CB 1.664 39.571 38.000 -0.155 0.000 1.289 53 I HN 0.479 nan 8.210 nan 0.000 0.438 54 K N 4.358 124.846 120.400 0.147 0.000 2.328 54 K HA 0.350 4.670 4.320 -0.000 0.000 0.246 54 K C -1.349 175.462 176.600 0.352 0.000 0.955 54 K CA -0.863 55.559 56.287 0.224 0.000 0.817 54 K CB 2.053 34.627 32.500 0.123 0.000 1.208 54 K HN 0.423 nan 8.250 nan 0.000 0.432 55 Y N 2.035 122.435 120.300 0.166 0.000 2.537 55 Y HA 0.106 4.655 4.550 -0.000 0.000 0.339 55 Y C 0.823 176.677 175.900 -0.076 0.000 1.066 55 Y CA 0.241 58.304 58.100 -0.062 0.000 1.357 55 Y CB 0.827 39.133 38.460 -0.257 0.000 1.175 55 Y HN 0.758 nan 8.280 nan 0.000 0.525 56 A N 5.850 128.409 122.820 -0.436 0.000 1.972 56 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 56 A C 1.994 179.275 177.584 -0.506 0.000 1.169 56 A CA 1.640 53.458 52.037 -0.364 0.000 0.635 56 A CB -0.308 18.541 19.000 -0.252 0.000 0.810 56 A HN 0.838 nan 8.150 nan 0.000 0.446 57 K N -0.427 119.382 120.400 -0.986 0.000 2.459 57 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 57 K C -0.247 176.100 176.600 -0.420 0.000 1.030 57 K CA 0.311 56.176 56.287 -0.703 0.000 1.026 57 K CB 0.132 32.158 32.500 -0.790 0.000 0.809 57 K HN 0.297 nan 8.250 nan 0.000 0.504 58 D N 1.112 121.313 120.400 -0.331 0.000 2.428 58 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 58 D C 0.594 176.855 176.300 -0.065 0.000 1.123 58 D CA 0.022 53.965 54.000 -0.096 0.000 0.869 58 D CB 1.307 42.135 40.800 0.047 0.000 1.032 58 D HN 0.109 nan 8.370 nan 0.000 0.506 59 T N 0.494 115.017 114.554 -0.053 0.000 3.044 59 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 59 T C 1.237 175.936 174.700 -0.002 0.000 1.081 59 T CA -0.218 61.861 62.100 -0.035 0.000 1.040 59 T CB 0.328 69.169 68.868 -0.045 0.000 0.962 59 T HN 0.205 nan 8.240 nan 0.000 0.506 76 L N 3.279 124.516 121.223 0.022 0.000 2.361 76 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 76 L C -1.860 175.029 176.870 0.032 0.000 1.113 76 L CA -1.517 53.334 54.840 0.019 0.000 0.849 76 L CB 0.800 42.865 42.059 0.011 0.000 1.155 76 L HN 0.414 nan 8.230 nan 0.000 0.452 77 P HA 0.368 nan 4.420 nan 0.000 0.279 77 P C -0.999 176.333 177.300 0.053 0.000 1.239 77 P CA -0.251 62.870 63.100 0.034 0.000 0.789 77 P CB 1.810 33.505 31.700 -0.009 0.000 0.933 78 A N 1.772 124.666 122.820 0.124 0.000 2.612 78 A HA 0.505 4.825 4.320 -0.000 0.000 0.293 78 A C 0.276 178.032 177.584 0.287 0.000 1.075 78 A CA -0.450 51.694 52.037 0.179 0.000 0.680 78 A CB 0.609 19.705 19.000 0.159 0.000 1.279 78 A HN 0.497 nan 8.150 nan 0.000 0.411 79 C N -0.219 119.220 119.300 0.231 0.000 2.964 79 C HA 0.539 4.999 4.460 -0.000 0.000 0.358 79 C C 0.214 175.419 174.990 0.358 0.000 1.289 79 C CA 0.369 59.508 59.018 0.202 0.000 1.856 79 C CB -0.840 26.934 27.740 0.056 0.000 2.488 79 C HN 0.617 nan 8.230 nan 0.000 0.604 80 L N 0.121 121.534 121.223 0.317 0.000 2.408 80 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 80 L C 0.521 177.429 176.870 0.064 0.000 0.986 80 L CA -0.367 54.627 54.840 0.257 0.000 0.820 80 L CB 1.721 43.861 42.059 0.135 0.000 1.303 80 L HN 0.081 nan 8.230 nan 0.000 0.411 81 L N 1.474 122.600 121.223 -0.163 0.000 2.201 81 L HA -0.142 4.197 4.340 -0.000 0.000 0.212 81 L C 2.459 179.152 176.870 -0.294 0.000 1.105 81 L CA 1.052 55.527 54.840 -0.608 0.000 0.775 81 L CB -0.360 40.986 42.059 -1.188 0.000 0.913 81 L HN 0.742 nan 8.230 nan 0.000 0.440 82 R N -0.356 120.118 120.500 -0.043 0.000 2.152 82 R HA -0.158 4.181 4.340 -0.000 0.000 0.232 82 R C 1.385 177.714 176.300 0.048 0.000 1.117 82 R CA 1.590 57.733 56.100 0.072 0.000 0.981 82 R CB -0.870 29.480 30.300 0.083 0.000 0.870 82 R HN 0.186 nan 8.270 nan 0.000 0.451 83 D N -0.139 120.272 120.400 0.018 0.000 2.351 83 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 83 D C 0.900 177.209 176.300 0.015 0.000 0.968 83 D CA 0.923 54.936 54.000 0.022 0.000 0.899 83 D CB 0.361 41.177 40.800 0.027 0.000 0.907 83 D HN 0.196 nan 8.370 nan 0.000 0.514 84 V N -0.242 119.671 119.914 -0.001 0.000 3.330 84 V HA 0.251 4.371 4.120 -0.000 0.000 0.309 84 V C 1.730 177.876 176.094 0.086 0.000 1.481 84 V CA 0.465 62.768 62.300 0.005 0.000 1.068 84 V CB 0.673 32.455 31.823 -0.068 0.000 0.935 84 V HN 0.064 nan 8.190 nan 0.000 0.453 85 A N -0.479 122.430 122.820 0.148 0.000 1.972 85 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 85 A C 1.964 179.615 177.584 0.112 0.000 1.169 85 A CA 2.262 54.441 52.037 0.236 0.000 0.635 85 A CB -0.292 18.836 19.000 0.213 0.000 0.810 85 A HN 0.609 nan 8.150 nan 0.000 0.446 86 Q N -0.757 119.086 119.800 0.070 0.000 2.079 86 Q HA -0.223 4.116 4.340 -0.000 0.000 0.200 86 Q C 1.852 177.874 176.000 0.036 0.000 0.974 86 Q CA 1.782 57.609 55.803 0.040 0.000 0.840 86 Q CB -0.071 28.686 28.738 0.030 0.000 0.898 86 Q HN 0.641 nan 8.270 nan 0.000 0.430 87 E N 0.345 120.570 120.200 0.043 0.000 2.077 87 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 87 E C 1.705 178.331 176.600 0.043 0.000 0.989 87 E CA 1.292 57.714 56.400 0.037 0.000 0.800 87 E CB -0.370 29.350 29.700 0.034 0.000 0.746 87 E HN 0.471 nan 8.360 nan 0.000 0.452 88 A N 0.295 123.160 122.820 0.075 0.000 1.972 88 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 88 A C 1.988 179.580 177.584 0.012 0.000 1.169 88 A CA 0.911 52.996 52.037 0.080 0.000 0.635 88 A CB -0.424 18.703 19.000 0.212 0.000 0.810 88 A HN 0.193 nan 8.150 nan 0.000 0.446 89 L N -0.428 120.797 121.223 0.003 0.000 2.141 89 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 89 L C 2.263 179.124 176.870 -0.015 0.000 1.094 89 L CA 1.744 56.570 54.840 -0.022 0.000 0.763 89 L CB -0.878 41.172 42.059 -0.016 0.000 0.908 89 L HN 0.376 nan 8.230 nan 0.000 0.437 90 G N -1.920 106.880 108.800 -0.001 0.000 3.314 90 G HA2 0.284 4.244 3.960 -0.000 0.000 0.238 90 G HA3 0.284 4.244 3.960 -0.000 0.000 0.238 90 G C -0.068 174.835 174.900 0.005 0.000 1.184 90 G CA 0.086 45.187 45.100 0.001 0.000 0.806 90 G HN 0.080 nan 8.290 nan 0.000 0.536 91 V N -0.758 119.158 119.914 0.002 0.000 3.001 91 V HA 0.657 4.777 4.120 -0.000 0.000 0.314 91 V C 0.703 176.798 176.094 0.000 0.000 1.099 91 V CA -0.004 62.302 62.300 0.010 0.000 0.989 91 V CB 2.022 33.854 31.823 0.014 0.000 1.040 91 V HN 0.142 nan 8.190 nan 0.000 0.434 92 A N 3.384 126.218 122.820 0.023 0.000 1.997 92 A HA 0.431 4.751 4.320 -0.000 0.000 0.212 92 A C 0.334 177.862 177.584 -0.093 0.000 1.178 92 A CA 0.477 52.528 52.037 0.023 0.000 0.698 92 A CB 0.307 19.422 19.000 0.190 0.000 0.842 92 A HN 0.648 nan 8.150 nan 0.000 0.458 93 V N 1.133 120.979 119.914 -0.114 0.000 2.525 93 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 93 V C -1.128 174.898 176.094 -0.112 0.000 1.034 93 V CA -0.311 61.847 62.300 -0.236 0.000 0.863 93 V CB 1.493 33.084 31.823 -0.387 0.000 0.999 93 V HN 0.340 nan 8.190 nan 0.000 0.423 94 I N 3.874 124.385 120.570 -0.097 0.000 2.406 94 I HA 0.672 4.842 4.170 -0.000 0.000 0.290 94 I C 0.708 176.817 176.117 -0.014 0.000 0.999 94 I CA -0.312 60.978 61.300 -0.017 0.000 1.124 94 I CB 1.951 39.980 38.000 0.050 0.000 1.289 94 I HN 0.694 nan 8.210 nan 0.000 0.441 95 G N 6.958 115.759 108.800 0.002 0.000 2.372 95 G HA2 0.764 4.724 3.960 -0.000 0.000 0.323 95 G HA3 0.764 4.724 3.960 -0.000 0.000 0.323 95 G C -0.766 174.135 174.900 0.002 0.000 1.152 95 G CA -0.416 44.689 45.100 0.008 0.000 0.906 95 G HN 0.500 nan 8.290 nan 0.000 0.460 96 I N 1.819 122.388 120.570 -0.001 0.000 2.410 96 I HA 0.216 4.385 4.170 -0.000 0.000 0.286 96 I C -1.018 175.124 176.117 0.042 0.000 1.009 96 I CA -0.728 60.563 61.300 -0.015 0.000 1.111 96 I CB 2.165 40.109 38.000 -0.092 0.000 1.262 96 I HN 0.329 nan 8.210 nan 0.000 0.443 97 D N 5.877 126.334 120.400 0.094 0.000 2.177 97 D HA 0.230 4.870 4.640 -0.000 0.000 0.247 97 D C -0.151 176.246 176.300 0.161 0.000 1.063 97 D CA 0.231 54.291 54.000 0.100 0.000 0.867 97 D CB 0.884 41.739 40.800 0.092 0.000 1.168 97 D HN 0.540 nan 8.370 nan 0.000 0.445 98 E N 1.710 121.943 120.200 0.055 0.000 2.271 98 E HA -0.194 4.155 4.350 -0.000 0.000 0.223 98 E C 0.945 177.515 176.600 -0.050 0.000 1.223 98 E CA 0.410 56.791 56.400 -0.032 0.000 0.704 98 E CB -1.395 28.363 29.700 0.097 0.000 1.194 98 E HN 0.687 nan 8.360 nan 0.000 0.375 99 G N 1.511 110.303 108.800 -0.013 0.000 2.479 99 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 99 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 99 G C 1.476 176.323 174.900 -0.088 0.000 1.115 99 G CA 0.983 46.133 45.100 0.083 0.000 0.757 99 G HN 0.486 nan 8.290 nan 0.000 0.560 100 Q N -0.108 119.432 119.800 -0.434 0.000 2.291 100 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 100 Q C 1.729 177.316 176.000 -0.689 0.000 0.976 100 Q CA 0.924 56.324 55.803 -0.671 0.000 0.875 100 Q CB -0.645 27.317 28.738 -1.294 0.000 0.927 100 Q HN 0.564 nan 8.270 nan 0.000 0.450 101 F N -0.283 119.290 119.950 -0.629 0.000 2.776 101 F HA 0.230 4.757 4.527 -0.000 0.000 0.300 101 F C 0.153 175.512 175.800 -0.737 0.000 1.116 101 F CA -0.508 56.960 58.000 -0.888 0.000 1.375 101 F CB 0.422 38.297 39.000 -1.874 0.000 1.109 101 F HN -0.132 nan 8.300 nan 0.000 0.585 102 F N 2.143 122.021 119.950 -0.120 0.000 2.371 102 F HA 0.275 4.802 4.527 -0.000 0.000 0.363 102 F C -1.432 174.355 175.800 -0.022 0.000 1.122 102 F CA -2.950 55.025 58.000 -0.043 0.000 1.129 102 F CB 0.409 39.367 39.000 -0.069 0.000 1.173 102 F HN -0.217 nan 8.300 nan 0.000 0.489 103 P HA -0.144 nan 4.420 nan 0.000 0.222 103 P C 0.413 177.781 177.300 0.113 0.000 1.147 103 P CA 1.201 64.370 63.100 0.116 0.000 0.790 103 P CB 0.108 31.870 31.700 0.102 0.000 0.780 104 D N -1.268 119.213 120.400 0.135 0.000 2.427 104 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 104 D C 1.511 177.875 176.300 0.107 0.000 1.157 104 D CA -0.681 53.384 54.000 0.108 0.000 0.828 104 D CB -0.864 39.997 40.800 0.102 0.000 0.974 104 D HN 0.032 nan 8.370 nan 0.000 0.498 105 I N 0.442 121.074 120.570 0.103 0.000 2.194 105 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 105 I C 1.869 178.048 176.117 0.104 0.000 1.093 105 I CA 1.267 62.615 61.300 0.081 0.000 1.355 105 I CB 0.072 38.118 38.000 0.077 0.000 1.046 105 I HN -0.046 nan 8.210 nan 0.000 0.413 106 V N 0.545 120.508 119.914 0.082 0.000 2.270 106 V HA -0.285 3.834 4.120 -0.000 0.000 0.245 106 V C 2.470 178.603 176.094 0.065 0.000 1.043 106 V CA 2.197 64.534 62.300 0.061 0.000 1.014 106 V CB -0.877 30.972 31.823 0.043 0.000 0.645 106 V HN 0.584 nan 8.190 nan 0.000 0.447 107 E N -0.293 119.953 120.200 0.076 0.000 2.077 107 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 107 E C 2.127 178.770 176.600 0.072 0.000 0.989 107 E CA 1.688 58.126 56.400 0.063 0.000 0.800 107 E CB -0.256 29.485 29.700 0.068 0.000 0.746 107 E HN 0.554 nan 8.360 nan 0.000 0.452 108 F N 0.897 120.829 119.950 -0.030 0.000 2.075 108 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 108 F C 2.295 178.061 175.800 -0.056 0.000 1.113 108 F CA 1.700 59.670 58.000 -0.050 0.000 1.218 108 F CB -0.483 38.470 39.000 -0.079 0.000 0.984 108 F HN 0.161 nan 8.300 nan 0.000 0.472 109 C N 0.314 119.683 119.300 0.116 0.000 2.429 109 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 109 C C 2.667 177.602 174.990 -0.091 0.000 1.262 109 C CA 1.397 60.417 59.018 0.004 0.000 1.733 109 C CB -1.109 26.674 27.740 0.070 0.000 2.010 109 C HN 0.619 nan 8.230 nan 0.000 0.483 110 E N 1.592 121.759 120.200 -0.055 0.000 2.051 110 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 110 E C 2.096 178.636 176.600 -0.100 0.000 0.991 110 E CA 1.874 58.238 56.400 -0.060 0.000 0.799 110 E CB -0.377 29.305 29.700 -0.029 0.000 0.748 110 E HN 0.503 nan 8.360 nan 0.000 0.449 111 A N 0.390 123.129 122.820 -0.135 0.000 1.902 111 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 111 A C 2.190 179.640 177.584 -0.223 0.000 1.181 111 A CA 1.852 53.791 52.037 -0.162 0.000 0.623 111 A CB -0.453 18.450 19.000 -0.162 0.000 0.818 111 A HN 0.295 nan 8.150 nan 0.000 0.443 112 M N -0.486 118.906 119.600 -0.347 0.000 2.132 112 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 112 M C 2.501 178.680 176.300 -0.202 0.000 1.065 112 M CA 1.528 56.621 55.300 -0.344 0.000 1.122 112 M CB -1.479 30.800 32.600 -0.534 0.000 1.365 112 M HN 0.478 nan 8.290 nan 0.000 0.411 113 A N 0.719 123.442 122.820 -0.162 0.000 1.930 113 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 113 A C 1.931 179.463 177.584 -0.088 0.000 1.175 113 A CA 1.550 53.522 52.037 -0.109 0.000 0.627 113 A CB -0.681 18.269 19.000 -0.083 0.000 0.815 113 A HN 0.469 nan 8.150 nan 0.000 0.443 114 N N 0.327 118.974 118.700 -0.088 0.000 2.396 114 N HA -0.001 4.739 4.740 -0.000 0.000 0.180 114 N C 1.370 176.839 175.510 -0.068 0.000 1.028 114 N CA 1.138 54.147 53.050 -0.068 0.000 0.893 114 N CB -0.341 38.110 38.487 -0.061 0.000 0.967 114 N HN 0.460 nan 8.380 nan 0.000 0.440 115 A N -0.290 122.478 122.820 -0.088 0.000 2.278 115 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 115 A C 1.372 178.915 177.584 -0.068 0.000 1.213 115 A CA 0.548 52.538 52.037 -0.078 0.000 0.840 115 A CB -0.348 18.593 19.000 -0.098 0.000 0.866 115 A HN 0.267 nan 8.150 nan 0.000 0.489 116 G N -0.742 108.018 108.800 -0.067 0.000 2.141 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 116 G C 0.089 174.949 174.900 -0.066 0.000 0.984 116 G CA 0.435 45.503 45.100 -0.053 0.000 0.660 116 G HN 0.557 nan 8.290 nan 0.000 0.525 117 K N 0.504 120.847 120.400 -0.095 0.000 2.098 117 K HA 0.635 4.954 4.320 -0.000 0.000 0.258 117 K C 0.239 176.751 176.600 -0.147 0.000 0.973 117 K CA -0.247 55.969 56.287 -0.118 0.000 0.898 117 K CB 1.130 33.553 32.500 -0.128 0.000 1.057 117 K HN 0.029 nan 8.250 nan 0.000 0.447 118 T N 1.800 116.225 114.554 -0.215 0.000 2.728 118 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 118 T C -0.704 173.871 174.700 -0.208 0.000 0.940 118 T CA -0.576 61.366 62.100 -0.262 0.000 1.013 118 T CB 0.254 68.811 68.868 -0.518 0.000 0.912 118 T HN 0.147 nan 8.240 nan 0.000 0.484 119 V N 6.266 126.104 119.914 -0.127 0.000 2.384 119 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 119 V C -0.059 176.009 176.094 -0.043 0.000 1.020 119 V CA -0.820 61.439 62.300 -0.068 0.000 0.850 119 V CB 1.184 32.985 31.823 -0.037 0.000 0.987 119 V HN 0.770 nan 8.190 nan 0.000 0.436 120 I N 5.083 125.637 120.570 -0.027 0.000 2.389 120 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 120 I C -0.733 175.387 176.117 0.004 0.000 0.999 120 I CA -0.792 60.506 61.300 -0.005 0.000 1.129 120 I CB 2.073 40.080 38.000 0.012 0.000 1.288 120 I HN 0.280 nan 8.210 nan 0.000 0.444 121 V N 5.332 125.248 119.914 0.003 0.000 2.444 121 V HA 0.627 4.747 4.120 -0.000 0.000 0.294 121 V C 0.217 176.306 176.094 -0.010 0.000 1.022 121 V CA -0.617 61.682 62.300 -0.001 0.000 0.850 121 V CB 1.597 33.419 31.823 -0.001 0.000 0.992 121 V HN 0.822 nan 8.190 nan 0.000 0.426 122 A N 4.053 126.867 122.820 -0.010 0.000 2.290 122 A HA 0.963 5.283 4.320 -0.000 0.000 0.310 122 A C 0.107 177.654 177.584 -0.061 0.000 1.202 122 A CA 0.085 52.105 52.037 -0.027 0.000 0.837 122 A CB 0.946 19.937 19.000 -0.015 0.000 1.139 122 A HN 1.627 nan 8.150 nan 0.000 0.509 123 A N 2.117 124.879 122.820 -0.097 0.000 2.594 123 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 123 A C -1.240 176.233 177.584 -0.185 0.000 1.061 123 A CA -0.621 51.310 52.037 -0.176 0.000 0.689 123 A CB 0.591 19.485 19.000 -0.176 0.000 1.280 123 A HN 0.782 nan 8.150 nan 0.000 0.406 124 L N 2.522 123.575 121.223 -0.283 0.000 2.455 124 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 124 L C 1.419 178.221 176.870 -0.113 0.000 1.174 124 L CA 0.688 55.408 54.840 -0.200 0.000 0.869 124 L CB 0.215 42.122 42.059 -0.252 0.000 1.130 124 L HN 0.891 nan 8.230 nan 0.000 0.474 125 D N 1.093 121.474 120.400 -0.031 0.000 2.240 125 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 125 D C 0.723 177.063 176.300 0.067 0.000 0.963 125 D CA 0.477 54.481 54.000 0.007 0.000 0.863 125 D CB 0.345 41.145 40.800 0.000 0.000 0.973 125 D HN 0.489 nan 8.370 nan 0.000 0.501 126 G N 0.427 109.283 108.800 0.092 0.000 2.482 126 G HA2 0.469 4.429 3.960 -0.000 0.000 0.317 126 G HA3 0.469 4.429 3.960 -0.000 0.000 0.317 126 G C 0.058 175.033 174.900 0.125 0.000 1.241 126 G CA -0.263 44.883 45.100 0.077 0.000 0.967 126 G HN 0.178 nan 8.290 nan 0.000 0.482 127 T N -1.151 113.352 114.554 -0.084 0.000 2.729 127 T HA 0.249 4.599 4.350 -0.000 0.000 0.298 127 T C 1.501 176.194 174.700 -0.011 0.000 1.013 127 T CA 0.244 62.213 62.100 -0.218 0.000 0.957 127 T CB 0.380 68.935 68.868 -0.522 0.000 1.130 127 T HN 0.899 nan 8.240 nan 0.000 0.526 128 F N -0.336 119.618 119.950 0.006 0.000 2.408 128 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 128 F C 2.078 177.966 175.800 0.146 0.000 1.090 128 F CA 0.396 58.484 58.000 0.146 0.000 1.427 128 F CB -0.813 38.314 39.000 0.211 0.000 1.070 128 F HN 0.471 nan 8.300 nan 0.000 0.549 129 Q N 0.482 119.856 119.800 -0.709 0.000 2.280 129 Q HA 0.220 4.560 4.340 -0.000 0.000 0.201 129 Q C 0.028 175.859 176.000 -0.281 0.000 0.890 129 Q CA -0.217 55.279 55.803 -0.512 0.000 0.947 129 Q CB 0.113 28.433 28.738 -0.697 0.000 1.081 129 Q HN 0.390 nan 8.270 nan 0.000 0.502 130 R N 0.469 120.814 120.500 -0.257 0.000 3.531 130 R HA -0.171 4.169 4.340 -0.000 0.000 0.280 130 R C -0.777 175.408 176.300 -0.192 0.000 1.130 130 R CA 0.748 56.690 56.100 -0.263 0.000 0.757 130 R CB -1.602 28.399 30.300 -0.497 0.000 1.218 130 R HN 0.158 nan 8.270 nan 0.000 0.454 131 K N 0.353 120.639 120.400 -0.189 0.000 2.166 131 K HA 0.427 4.746 4.320 -0.000 0.000 0.245 131 K C -2.434 174.102 176.600 -0.106 0.000 0.967 131 K CA -2.205 53.993 56.287 -0.147 0.000 0.863 131 K CB 1.153 33.547 32.500 -0.177 0.000 1.107 131 K HN -0.246 nan 8.250 nan 0.000 0.436 132 P HA -0.079 nan 4.420 nan 0.000 0.264 132 P C -1.048 176.258 177.300 0.010 0.000 1.193 132 P CA 0.393 63.487 63.100 -0.011 0.000 0.763 132 P CB 0.185 31.880 31.700 -0.008 0.000 0.810 133 F N 3.807 123.699 119.950 -0.097 0.000 2.368 133 F HA 0.389 4.915 4.527 -0.000 0.000 0.362 133 F C 1.383 177.104 175.800 -0.132 0.000 1.137 133 F CA 0.328 58.250 58.000 -0.131 0.000 1.161 133 F CB -0.099 38.785 39.000 -0.193 0.000 1.265 133 F HN 0.648 nan 8.300 nan 0.000 0.530 134 G N 3.586 112.532 108.800 0.245 0.000 2.574 134 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.286 134 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.286 134 G C 0.627 175.569 174.900 0.069 0.000 1.212 134 G CA 0.109 45.293 45.100 0.140 0.000 0.979 134 G HN 1.159 nan 8.290 nan 0.000 0.557 135 A N -0.830 122.018 122.820 0.046 0.000 2.345 135 A HA 0.581 4.901 4.320 -0.000 0.000 0.225 135 A C 2.133 179.729 177.584 0.019 0.000 1.243 135 A CA 1.087 53.144 52.037 0.033 0.000 0.875 135 A CB -0.108 18.915 19.000 0.039 0.000 0.929 135 A HN 0.924 nan 8.150 nan 0.000 0.502 136 I N 0.006 120.580 120.570 0.006 0.000 2.335 136 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 136 I C 1.812 177.925 176.117 -0.006 0.000 1.129 136 I CA 1.466 62.757 61.300 -0.016 0.000 1.402 136 I CB -0.272 37.689 38.000 -0.066 0.000 1.069 136 I HN 0.383 nan 8.210 nan 0.000 0.424 137 L N 0.380 121.604 121.223 0.002 0.000 2.376 137 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 137 L C 1.856 178.728 176.870 0.003 0.000 1.133 137 L CA 0.465 55.306 54.840 0.001 0.000 0.816 137 L CB -0.739 41.322 42.059 0.003 0.000 0.933 137 L HN 0.262 nan 8.230 nan 0.000 0.449 138 N N 0.343 119.047 118.700 0.007 0.000 2.443 138 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 138 N C 1.840 177.354 175.510 0.007 0.000 1.037 138 N CA 0.962 54.017 53.050 0.008 0.000 0.896 138 N CB -0.041 38.454 38.487 0.013 0.000 0.959 138 N HN 0.403 nan 8.380 nan 0.000 0.442 139 L N 0.273 121.499 121.223 0.006 0.000 2.156 139 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 139 L C 2.015 178.885 176.870 -0.000 0.000 1.095 139 L CA 0.468 55.310 54.840 0.004 0.000 0.770 139 L CB -0.200 41.861 42.059 0.003 0.000 0.914 139 L HN -0.044 nan 8.230 nan 0.000 0.439 140 V N 0.884 120.797 119.914 -0.002 0.000 2.252 140 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 140 V C -0.205 175.887 176.094 -0.002 0.000 1.056 140 V CA 2.120 64.418 62.300 -0.003 0.000 1.022 140 V CB -1.874 29.947 31.823 -0.003 0.000 0.641 140 V HN 0.412 nan 8.190 nan 0.000 0.445 141 P HA -0.057 nan 4.420 nan 0.000 0.230 141 P C 1.366 178.665 177.300 -0.003 0.000 1.158 141 P CA 1.209 64.308 63.100 -0.002 0.000 0.769 141 P CB -0.060 31.640 31.700 -0.001 0.000 0.807 142 L N -2.025 119.196 121.223 -0.003 0.000 2.585 142 L HA 0.294 4.634 4.340 -0.000 0.000 0.226 142 L C 1.205 178.070 176.870 -0.008 0.000 1.113 142 L CA -0.274 54.562 54.840 -0.006 0.000 0.876 142 L CB -0.219 41.836 42.059 -0.005 0.000 1.072 142 L HN -0.167 nan 8.230 nan 0.000 0.468 143 A N 0.506 123.322 122.820 -0.006 0.000 2.306 143 A HA 0.366 4.686 4.320 -0.000 0.000 0.314 143 A C 0.981 178.561 177.584 -0.006 0.000 1.164 143 A CA -0.510 51.523 52.037 -0.007 0.000 0.822 143 A CB 0.560 19.556 19.000 -0.006 0.000 1.130 143 A HN 0.249 nan 8.150 nan 0.000 0.496 144 E N 0.879 121.075 120.200 -0.006 0.000 2.442 144 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 144 E C 0.315 176.915 176.600 0.000 0.000 1.030 144 E CA 0.850 57.248 56.400 -0.003 0.000 0.869 144 E CB 0.085 29.783 29.700 -0.002 0.000 0.857 144 E HN 0.440 nan 8.360 nan 0.000 0.505 145 S N 0.314 116.014 115.700 0.001 0.000 2.614 145 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 145 S C -1.302 173.298 174.600 -0.000 0.000 1.161 145 S CA -0.670 57.531 58.200 0.002 0.000 0.969 145 S CB 1.727 64.932 63.200 0.008 0.000 1.059 145 S HN -0.049 nan 8.310 nan 0.000 0.482 146 V N 4.850 124.763 119.914 -0.002 0.000 2.623 146 V HA 0.721 4.841 4.120 -0.000 0.000 0.304 146 V C -0.305 175.786 176.094 -0.006 0.000 1.054 146 V CA -0.536 61.761 62.300 -0.005 0.000 0.882 146 V CB 1.596 33.416 31.823 -0.006 0.000 1.002 146 V HN 1.041 nan 8.190 nan 0.000 0.424 147 V N 1.939 121.848 119.914 -0.008 0.000 2.914 147 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 147 V C -0.761 175.324 176.094 -0.016 0.000 1.084 147 V CA -1.010 61.283 62.300 -0.011 0.000 0.963 147 V CB 2.095 33.913 31.823 -0.009 0.000 1.025 147 V HN 0.839 nan 8.190 nan 0.000 0.432 148 K N 3.323 123.711 120.400 -0.019 0.000 2.450 148 K HA 0.657 4.976 4.320 -0.000 0.000 0.257 148 K C -0.984 175.597 176.600 -0.032 0.000 0.953 148 K CA -0.711 55.559 56.287 -0.028 0.000 0.844 148 K CB 1.461 33.943 32.500 -0.031 0.000 1.103 148 K HN 0.867 nan 8.250 nan 0.000 0.429 149 L N 1.774 122.977 121.223 -0.033 0.000 2.468 149 L HA 0.363 4.703 4.340 -0.000 0.000 0.254 149 L C 0.576 177.422 176.870 -0.040 0.000 1.171 149 L CA -0.478 54.345 54.840 -0.028 0.000 0.809 149 L CB 1.473 43.520 42.059 -0.020 0.000 1.155 149 L HN 0.607 nan 8.230 nan 0.000 0.473 150 T N 0.028 114.565 114.554 -0.029 0.000 2.887 150 T HA 0.711 5.061 4.350 -0.000 0.000 0.288 150 T C -0.521 174.176 174.700 -0.005 0.000 1.021 150 T CA -0.343 61.735 62.100 -0.036 0.000 1.000 150 T CB 1.779 70.626 68.868 -0.034 0.000 1.034 150 T HN 0.692 nan 8.240 nan 0.000 0.467 151 A N 2.319 125.140 122.820 0.001 0.000 2.312 151 A HA 0.875 5.195 4.320 -0.000 0.000 0.310 151 A C -0.782 176.829 177.584 0.044 0.000 1.139 151 A CA -0.566 51.502 52.037 0.052 0.000 0.886 151 A CB 0.952 20.019 19.000 0.111 0.000 1.350 151 A HN 0.639 nan 8.150 nan 0.000 0.479 152 V N 0.119 120.072 119.914 0.066 0.000 2.439 152 V HA 0.253 4.373 4.120 -0.000 0.000 0.282 152 V C 0.377 176.489 176.094 0.030 0.000 1.039 152 V CA -0.699 61.637 62.300 0.060 0.000 0.913 152 V CB 0.959 32.836 31.823 0.090 0.000 0.983 152 V HN 0.947 nan 8.190 nan 0.000 0.460 153 C N 6.664 125.963 119.300 -0.003 0.000 2.651 153 C HA 0.174 4.634 4.460 -0.000 0.000 0.410 153 C C 1.757 176.592 174.990 -0.258 0.000 1.372 153 C CA -0.112 58.860 59.018 -0.076 0.000 1.707 153 C CB -0.941 26.760 27.740 -0.066 0.000 2.501 153 C HN 0.966 nan 8.230 nan 0.000 0.598 154 M N 3.406 122.836 119.600 -0.283 0.000 2.659 154 M HA 0.020 4.500 4.480 -0.000 0.000 0.243 154 M C 1.614 177.518 176.300 -0.659 0.000 1.111 154 M CA 1.313 56.328 55.300 -0.476 0.000 1.070 154 M CB -0.076 32.152 32.600 -0.621 0.000 1.525 154 M HN 0.783 nan 8.290 nan 0.000 0.517 155 E N -1.217 118.644 120.200 -0.564 0.000 2.391 155 E HA -0.003 4.347 4.350 -0.000 0.000 0.206 155 E C 1.630 177.905 176.600 -0.542 0.000 0.851 155 E CA 0.519 56.654 56.400 -0.442 0.000 1.059 155 E CB 0.582 30.203 29.700 -0.132 0.000 1.065 155 E HN 0.660 nan 8.360 nan 0.000 0.512 156 C N -1.341 117.649 119.300 -0.516 0.000 3.559 156 C HA 0.397 4.857 4.460 -0.000 0.000 0.314 156 C C 0.617 175.530 174.990 -0.129 0.000 1.419 156 C CA -0.498 58.361 59.018 -0.264 0.000 1.775 156 C CB -0.822 26.883 27.740 -0.058 0.000 2.430 156 C HN 0.498 nan 8.230 nan 0.000 0.686 157 F N 0.416 120.371 119.950 0.007 0.000 2.914 157 F HA -0.174 4.353 4.527 -0.000 0.000 0.304 157 F C 1.031 176.835 175.800 0.007 0.000 0.712 157 F CA 0.959 58.957 58.000 -0.002 0.000 1.211 157 F CB -1.999 36.995 39.000 -0.009 0.000 1.515 157 F HN 0.370 nan 8.300 nan 0.000 0.350 158 R N 1.113 121.673 120.500 0.099 0.000 2.517 158 R HA 0.347 4.687 4.340 -0.000 0.000 0.250 158 R C 0.643 176.971 176.300 0.047 0.000 1.213 158 R CA -0.874 55.270 56.100 0.073 0.000 1.146 158 R CB 0.328 30.662 30.300 0.058 0.000 1.279 158 R HN 0.221 nan 8.270 nan 0.000 0.597 159 E N 0.428 120.646 120.200 0.030 0.000 2.415 159 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 159 E C -0.752 175.836 176.600 -0.021 0.000 0.995 159 E CA 0.097 56.500 56.400 0.005 0.000 0.915 159 E CB 0.974 30.669 29.700 -0.007 0.000 0.951 159 E HN 0.440 nan 8.360 nan 0.000 0.449 160 A N 2.074 124.872 122.820 -0.037 0.000 2.318 160 A HA 0.559 4.879 4.320 -0.000 0.000 0.324 160 A C 0.342 177.808 177.584 -0.196 0.000 1.170 160 A CA -0.237 51.756 52.037 -0.073 0.000 0.810 160 A CB 1.456 20.460 19.000 0.007 0.000 1.198 160 A HN 0.668 nan 8.150 nan 0.000 0.484 161 A N 1.949 124.480 122.820 -0.481 0.000 2.288 161 A HA 0.562 4.882 4.320 -0.000 0.000 0.216 161 A C 0.094 177.202 177.584 -0.793 0.000 1.199 161 A CA 0.439 52.021 52.037 -0.759 0.000 0.891 161 A CB 0.104 18.428 19.000 -1.126 0.000 0.923 161 A HN 0.765 nan 8.150 nan 0.000 0.500 162 Y N -1.397 118.905 120.300 0.003 0.000 2.633 162 Y HA 0.605 5.154 4.550 -0.000 0.000 0.339 162 Y C -0.031 175.927 175.900 0.096 0.000 1.045 162 Y CA -1.119 56.973 58.100 -0.013 0.000 1.098 162 Y CB 1.527 39.895 38.460 -0.154 0.000 1.296 162 Y HN -0.141 nan 8.280 nan 0.000 0.494 163 T N 1.328 116.066 114.554 0.307 0.000 2.792 163 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 163 T C -0.933 174.044 174.700 0.461 0.000 0.990 163 T CA -1.031 61.264 62.100 0.326 0.000 0.960 163 T CB 1.109 70.082 68.868 0.176 0.000 0.939 163 T HN 0.418 nan 8.240 nan 0.000 0.439 164 K N 2.440 123.112 120.400 0.453 0.000 2.185 164 K HA 0.428 4.748 4.320 -0.000 0.000 0.269 164 K C -0.026 176.766 176.600 0.320 0.000 0.987 164 K CA -0.874 55.615 56.287 0.338 0.000 0.865 164 K CB 1.117 33.720 32.500 0.172 0.000 1.090 164 K HN 0.461 nan 8.250 nan 0.000 0.450 165 R N 4.959 125.606 120.500 0.246 0.000 2.340 165 R HA 0.132 4.471 4.340 -0.000 0.000 0.300 165 R C 0.561 176.752 176.300 -0.181 0.000 1.069 165 R CA -0.122 55.931 56.100 -0.079 0.000 0.984 165 R CB 0.458 30.598 30.300 -0.267 0.000 1.003 165 R HN 0.786 nan 8.270 nan 0.000 0.459 166 L N 3.273 124.320 121.223 -0.294 0.000 2.095 166 L HA 0.152 4.492 4.340 -0.000 0.000 0.204 166 L C 1.608 178.346 176.870 -0.219 0.000 1.080 166 L CA 0.812 55.494 54.840 -0.263 0.000 0.759 166 L CB -0.516 41.354 42.059 -0.315 0.000 0.914 166 L HN 0.772 nan 8.230 nan 0.000 0.439 167 G N -0.317 108.331 108.800 -0.253 0.000 2.489 167 G HA2 0.221 4.181 3.960 -0.000 0.000 0.271 167 G HA3 0.221 4.181 3.960 -0.000 0.000 0.271 167 G C 0.793 175.586 174.900 -0.178 0.000 1.427 167 G CA 0.514 45.495 45.100 -0.200 0.000 1.057 167 G HN 0.234 nan 8.290 nan 0.000 0.532 168 T N -2.065 112.402 114.554 -0.145 0.000 3.044 168 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 168 T C 0.556 175.187 174.700 -0.114 0.000 1.019 168 T CA 0.075 62.111 62.100 -0.107 0.000 0.921 168 T CB -0.006 68.821 68.868 -0.068 0.000 1.053 168 T HN 0.573 nan 8.240 nan 0.000 0.533 169 E N 1.709 121.810 120.200 -0.165 0.000 2.413 169 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 169 E C -0.129 176.362 176.600 -0.182 0.000 1.015 169 E CA -0.033 56.275 56.400 -0.154 0.000 0.916 169 E CB 1.320 30.923 29.700 -0.161 0.000 0.947 169 E HN 0.273 nan 8.360 nan 0.000 0.440 170 K N 0.939 121.298 120.400 -0.067 0.000 2.370 170 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 170 K C -0.237 176.434 176.600 0.118 0.000 1.070 170 K CA 0.079 56.401 56.287 0.058 0.000 0.998 170 K CB 0.464 33.009 32.500 0.074 0.000 0.911 170 K HN 0.512 nan 8.250 nan 0.000 0.533 171 E N 0.490 120.713 120.200 0.038 0.000 2.398 171 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 171 E C 0.876 177.547 176.600 0.118 0.000 1.046 171 E CA -0.222 56.223 56.400 0.074 0.000 0.908 171 E CB 0.859 30.585 29.700 0.044 0.000 0.963 171 E HN -0.221 nan 8.360 nan 0.000 0.431 172 V N 1.233 121.243 119.914 0.161 0.000 2.244 172 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 172 V C 1.072 177.292 176.094 0.210 0.000 1.042 172 V CA 1.746 64.149 62.300 0.172 0.000 1.006 172 V CB -0.455 31.364 31.823 -0.006 0.000 0.641 172 V HN 0.759 nan 8.190 nan 0.000 0.446 173 E N 0.885 121.238 120.200 0.255 0.000 2.029 173 E HA 0.265 4.615 4.350 -0.000 0.000 0.276 173 E C -1.332 175.386 176.600 0.196 0.000 1.163 173 E CA -0.074 56.533 56.400 0.345 0.000 0.909 173 E CB 0.434 30.309 29.700 0.292 0.000 1.046 173 E HN 0.258 nan 8.360 nan 0.000 0.406 174 V N 6.965 127.025 119.914 0.243 0.000 2.462 174 V HA 0.204 4.324 4.120 -0.000 0.000 0.288 174 V C -0.217 176.036 176.094 0.264 0.000 1.020 174 V CA -0.929 61.472 62.300 0.169 0.000 0.857 174 V CB 1.135 32.999 31.823 0.069 0.000 1.013 174 V HN 0.645 nan 8.190 nan 0.000 0.431 175 I N 4.025 124.688 120.570 0.155 0.000 2.588 175 I HA 0.695 4.865 4.170 -0.000 0.000 0.283 175 I C 0.949 177.184 176.117 0.197 0.000 1.119 175 I CA 0.770 62.161 61.300 0.151 0.000 1.419 175 I CB 0.594 38.616 38.000 0.037 0.000 1.394 175 I HN 0.807 nan 8.210 nan 0.000 0.562 176 G N 3.426 112.382 108.800 0.260 0.000 2.328 176 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 176 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 176 G C -0.696 174.408 174.900 0.339 0.000 1.413 176 G CA -0.136 45.129 45.100 0.275 0.000 0.817 176 G HN 0.874 nan 8.290 nan 0.000 0.546 177 G N -1.205 107.795 108.800 0.333 0.000 3.175 177 G HA2 0.684 4.644 3.960 -0.000 0.000 0.153 177 G HA3 0.684 4.644 3.960 -0.000 0.000 0.153 177 G C 1.445 176.691 174.900 0.578 0.000 1.216 177 G CA 0.748 46.107 45.100 0.432 0.000 0.943 177 G HN 1.699 nan 8.290 nan 0.000 0.611 178 A N 0.337 123.436 122.820 0.464 0.000 2.178 178 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 178 A C 1.843 179.552 177.584 0.208 0.000 1.157 178 A CA 2.131 54.313 52.037 0.242 0.000 0.689 178 A CB -0.632 18.306 19.000 -0.104 0.000 0.787 178 A HN 0.598 nan 8.150 nan 0.000 0.465 179 D N -0.066 120.433 120.400 0.166 0.000 2.178 179 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 179 D C 1.253 177.563 176.300 0.016 0.000 0.974 179 D CA 1.043 55.091 54.000 0.080 0.000 0.841 179 D CB -0.186 40.651 40.800 0.062 0.000 0.953 179 D HN 0.382 nan 8.370 nan 0.000 0.478 180 K N -0.939 119.484 120.400 0.038 0.000 2.391 180 K HA 0.135 4.454 4.320 -0.000 0.000 0.197 180 K C -0.157 176.199 176.600 -0.407 0.000 1.087 180 K CA 0.046 56.200 56.287 -0.222 0.000 1.012 180 K CB 1.098 33.420 32.500 -0.296 0.000 0.925 180 K HN 0.235 nan 8.250 nan 0.000 0.547 181 Y N -0.333 120.069 120.300 0.169 0.000 2.534 181 Y HA 0.354 4.904 4.550 -0.000 0.000 0.345 181 Y C -0.350 175.845 175.900 0.493 0.000 1.031 181 Y CA -1.170 57.084 58.100 0.258 0.000 1.022 181 Y CB 1.610 40.242 38.460 0.288 0.000 1.292 181 Y HN -0.071 nan 8.280 nan 0.000 0.459 182 H N 0.183 119.514 119.070 0.434 0.000 2.529 182 H HA 0.427 4.983 4.556 -0.000 0.000 0.348 182 H C -0.615 174.956 175.328 0.404 0.000 1.079 182 H CA -1.741 54.501 56.048 0.323 0.000 1.198 182 H CB 1.813 31.654 29.762 0.132 0.000 1.521 182 H HN 0.611 nan 8.280 nan 0.000 0.514 183 S N 1.954 117.979 115.700 0.542 0.000 2.549 183 S HA 0.494 4.964 4.470 -0.000 0.000 0.279 183 S C 0.144 174.875 174.600 0.220 0.000 1.321 183 S CA -0.536 57.894 58.200 0.383 0.000 1.054 183 S CB 0.737 64.176 63.200 0.398 0.000 0.899 183 S HN 0.316 nan 8.310 nan 0.000 0.497 184 V N 2.246 122.283 119.914 0.205 0.000 2.969 184 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 184 V C 0.334 176.543 176.094 0.192 0.000 1.192 184 V CA -0.966 61.451 62.300 0.195 0.000 0.962 184 V CB 1.853 33.846 31.823 0.284 0.000 1.045 184 V HN 1.430 nan 8.190 nan 0.000 0.428 185 C N 3.830 123.224 119.300 0.156 0.000 2.553 185 C HA 0.471 4.931 4.460 -0.000 0.000 0.345 185 C C 2.076 177.290 174.990 0.373 0.000 1.369 185 C CA 0.033 59.162 59.018 0.184 0.000 2.447 185 C CB 0.136 27.945 27.740 0.115 0.000 2.358 185 C HN 1.087 nan 8.230 nan 0.000 0.676 186 R N -0.127 120.628 120.500 0.425 0.000 2.094 186 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 186 R C 2.043 178.570 176.300 0.378 0.000 1.137 186 R CA 2.112 58.459 56.100 0.411 0.000 0.943 186 R CB -0.479 30.037 30.300 0.360 0.000 0.850 186 R HN 0.875 nan 8.270 nan 0.000 0.433 187 L N -0.166 121.224 121.223 0.279 0.000 2.017 187 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 187 L C 2.766 179.769 176.870 0.222 0.000 1.073 187 L CA 1.257 56.240 54.840 0.239 0.000 0.745 187 L CB -0.433 41.716 42.059 0.150 0.000 0.894 187 L HN 0.404 nan 8.230 nan 0.000 0.432 188 C N -1.409 117.998 119.300 0.178 0.000 2.435 188 C HA -0.192 4.268 4.460 -0.000 0.000 0.279 188 C C 2.701 177.766 174.990 0.125 0.000 1.321 188 C CA 0.099 59.194 59.018 0.128 0.000 1.752 188 C CB -0.919 26.874 27.740 0.088 0.000 1.959 188 C HN 0.501 nan 8.230 nan 0.000 0.500 189 Y N 0.228 120.550 120.300 0.035 0.000 2.207 189 Y HA -0.169 4.381 4.550 -0.000 0.000 0.287 189 Y C 1.828 177.589 175.900 -0.232 0.000 1.156 189 Y CA 1.748 59.768 58.100 -0.132 0.000 1.182 189 Y CB -0.345 37.936 38.460 -0.299 0.000 0.979 189 Y HN 0.356 nan 8.280 nan 0.000 0.521 190 F N -0.132 119.879 119.950 0.102 0.000 2.727 190 F HA 0.171 4.697 4.527 -0.000 0.000 0.302 190 F C 1.381 177.172 175.800 -0.015 0.000 1.097 190 F CA -0.161 57.855 58.000 0.027 0.000 1.330 190 F CB -0.022 39.033 39.000 0.091 0.000 1.084 190 F HN -0.249 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.477 120.400 0.129 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.334 56.287 0.079 0.000 0.838 191 K CB 0.000 32.536 32.500 0.061 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543