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 1vqk_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.822 174.900 -0.130 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 2 I N -1.639 118.820 120.570 -0.184 0.000 3.110 2 I HA 0.855 5.025 4.170 0.000 0.000 0.314 2 I C 0.025 176.002 176.117 -0.232 0.000 1.020 2 I CA -0.649 60.500 61.300 -0.252 0.000 1.169 2 I CB 1.755 39.498 38.000 -0.429 0.000 1.437 2 I HN 0.358 nan 8.210 nan 0.000 0.595 3 S N 0.409 115.976 115.700 -0.222 0.000 2.570 3 S HA 0.497 4.967 4.470 0.000 0.000 0.286 3 S C -1.087 173.411 174.600 -0.170 0.000 1.099 3 S CA -0.429 57.675 58.200 -0.160 0.000 0.913 3 S CB 1.198 64.370 63.200 -0.047 0.000 1.085 3 S HN 0.451 nan 8.310 nan 0.000 0.480 4 Y N 1.989 122.284 120.300 -0.007 0.000 2.810 4 Y HA -0.035 4.515 4.550 0.000 0.000 0.332 4 Y C 1.918 177.840 175.900 0.037 0.000 1.243 4 Y CA 0.321 58.447 58.100 0.042 0.000 1.537 4 Y CB 0.262 38.757 38.460 0.058 0.000 1.265 4 Y HN 0.761 nan 8.280 nan 0.000 0.572 5 S N 0.396 116.216 115.700 0.199 0.000 2.575 5 S HA 0.299 4.769 4.470 0.000 0.000 0.215 5 S C 0.019 174.641 174.600 0.038 0.000 0.966 5 S CA -0.259 58.007 58.200 0.111 0.000 0.911 5 S CB -0.211 63.073 63.200 0.140 0.000 0.780 5 S HN 0.277 nan 8.310 nan 0.000 0.514 6 V N 1.602 121.539 119.914 0.039 0.000 2.789 6 V HA 0.371 4.491 4.120 0.000 0.000 0.311 6 V C -0.352 175.740 176.094 -0.003 0.000 1.073 6 V CA -1.074 61.180 62.300 -0.077 0.000 0.921 6 V CB 2.086 33.719 31.823 -0.318 0.000 1.009 6 V HN 0.335 nan 8.190 nan 0.000 0.426 7 E N 2.143 122.328 120.200 -0.026 0.000 2.398 7 E HA 0.527 4.877 4.350 0.000 0.000 0.263 7 E C -0.213 176.367 176.600 -0.033 0.000 1.046 7 E CA -0.037 56.351 56.400 -0.019 0.000 0.908 7 E CB 1.142 30.830 29.700 -0.020 0.000 0.963 7 E HN 0.820 nan 8.360 nan 0.000 0.431 8 A N 3.001 125.793 122.820 -0.046 0.000 2.402 8 A HA 0.144 4.464 4.320 0.000 0.000 0.291 8 A C -1.041 176.515 177.584 -0.047 0.000 1.051 8 A CA -0.819 51.181 52.037 -0.062 0.000 0.716 8 A CB 1.218 20.146 19.000 -0.119 0.000 1.223 8 A HN 0.584 nan 8.150 nan 0.000 0.425 9 D N 5.116 125.499 120.400 -0.029 0.000 2.346 9 D HA 0.135 4.775 4.640 0.000 0.000 0.260 9 D C -1.091 175.214 176.300 0.009 0.000 1.252 9 D CA -1.453 52.543 54.000 -0.006 0.000 0.895 9 D CB 1.255 42.057 40.800 0.004 0.000 1.097 9 D HN 0.276 nan 8.370 nan 0.000 0.489 10 P HA -0.152 nan 4.420 nan 0.000 0.217 10 P C 0.583 177.955 177.300 0.120 0.000 1.148 10 P CA 0.834 63.961 63.100 0.045 0.000 0.828 10 P CB 0.499 32.214 31.700 0.024 0.000 0.783 11 D N -0.383 120.079 120.400 0.103 0.000 2.312 11 D HA -0.051 4.589 4.640 0.000 0.000 0.211 11 D C 1.429 177.909 176.300 0.300 0.000 0.964 11 D CA 1.623 55.706 54.000 0.138 0.000 0.877 11 D CB -0.249 40.592 40.800 0.067 0.000 0.924 11 D HN 0.358 nan 8.370 nan 0.000 0.515 12 T N -3.630 111.076 114.554 0.253 0.000 3.399 12 T HA 0.261 4.611 4.350 0.000 0.000 0.305 12 T C 0.185 174.806 174.700 -0.131 0.000 0.983 12 T CA -0.494 61.730 62.100 0.207 0.000 0.967 12 T CB 0.667 69.589 68.868 0.090 0.000 1.186 12 T HN -0.230 nan 8.240 nan 0.000 0.504 13 T N 1.254 115.747 114.554 -0.102 0.000 2.900 13 T HA 0.783 5.133 4.350 0.000 0.000 0.303 13 T C -1.741 172.851 174.700 -0.179 0.000 1.142 13 T CA -0.294 61.668 62.100 -0.229 0.000 1.007 13 T CB 1.759 70.561 68.868 -0.110 0.000 1.156 13 T HN 0.599 nan 8.240 nan 0.000 0.490 14 A N 2.748 125.447 122.820 -0.202 0.000 2.449 14 A HA 0.861 5.181 4.320 0.000 0.000 0.302 14 A C -1.044 176.492 177.584 -0.080 0.000 1.048 14 A CA -0.773 51.212 52.037 -0.086 0.000 0.708 14 A CB 1.375 20.333 19.000 -0.071 0.000 1.274 14 A HN 0.731 nan 8.150 nan 0.000 0.410 15 K N 0.115 120.478 120.400 -0.062 0.000 2.352 15 K HA 0.906 5.226 4.320 0.000 0.000 0.240 15 K C -0.604 176.050 176.600 0.090 0.000 1.017 15 K CA -0.586 55.671 56.287 -0.050 0.000 0.851 15 K CB 2.599 34.887 32.500 -0.353 0.000 1.261 15 K HN 1.155 nan 8.250 nan 0.000 0.451 16 A N 1.171 124.121 122.820 0.216 0.000 2.608 16 A HA 0.747 5.067 4.320 0.000 0.000 0.292 16 A C -1.673 176.003 177.584 0.152 0.000 1.066 16 A CA -0.730 51.404 52.037 0.162 0.000 0.676 16 A CB 1.522 20.567 19.000 0.075 0.000 1.277 16 A HN 0.591 nan 8.150 nan 0.000 0.413 17 M N 1.000 120.626 119.600 0.042 0.000 2.520 17 M HA 0.477 4.957 4.480 0.000 0.000 0.280 17 M C -1.741 174.511 176.300 -0.080 0.000 1.232 17 M CA -0.315 54.949 55.300 -0.061 0.000 0.892 17 M CB 2.307 34.825 32.600 -0.136 0.000 1.728 17 M HN 0.636 nan 8.290 nan 0.000 0.475 18 L N 2.049 123.201 121.223 -0.118 0.000 2.334 18 L HA 0.687 5.027 4.340 0.000 0.000 0.273 18 L C -0.539 176.275 176.870 -0.093 0.000 1.013 18 L CA -1.059 53.715 54.840 -0.110 0.000 0.816 18 L CB 1.681 43.643 42.059 -0.161 0.000 1.278 18 L HN 0.565 nan 8.230 nan 0.000 0.431 19 R N 1.575 122.033 120.500 -0.070 0.000 2.621 19 R HA 0.256 4.596 4.340 0.000 0.000 0.292 19 R C -0.422 175.849 176.300 -0.049 0.000 0.969 19 R CA -0.762 55.300 56.100 -0.063 0.000 0.887 19 R CB 1.667 31.933 30.300 -0.056 0.000 1.180 19 R HN 0.642 nan 8.270 nan 0.000 0.450 20 E N 1.310 121.480 120.200 -0.050 0.000 2.257 20 E HA -0.254 4.096 4.350 0.000 0.000 0.224 20 E C -0.328 176.254 176.600 -0.030 0.000 1.286 20 E CA 0.744 57.119 56.400 -0.042 0.000 0.716 20 E CB -0.455 29.222 29.700 -0.038 0.000 1.159 20 E HN 0.149 nan 8.360 nan 0.000 0.367 21 R N 0.969 121.453 120.500 -0.026 0.000 2.442 21 R HA 0.088 4.428 4.340 0.000 0.000 0.291 21 R C 0.477 176.777 176.300 -0.001 0.000 1.069 21 R CA 0.264 56.357 56.100 -0.011 0.000 1.022 21 R CB 0.383 30.678 30.300 -0.009 0.000 0.976 21 R HN 0.317 nan 8.270 nan 0.000 0.443 22 Q N 4.325 124.128 119.800 0.004 0.000 2.566 22 Q HA 0.264 4.604 4.340 0.000 0.000 0.221 22 Q C 0.113 176.123 176.000 0.016 0.000 1.195 22 Q CA 0.050 55.854 55.803 0.002 0.000 0.967 22 Q CB 0.398 29.136 28.738 0.001 0.000 1.337 22 Q HN 0.479 nan 8.270 nan 0.000 0.553 23 M N -1.956 117.658 119.600 0.023 0.000 2.721 23 M HA 0.475 4.955 4.480 0.000 0.000 0.271 23 M C -0.587 175.719 176.300 0.010 0.000 1.259 23 M CA -1.077 54.245 55.300 0.037 0.000 0.835 23 M CB 1.750 34.403 32.600 0.089 0.000 1.689 23 M HN 0.068 nan 8.290 nan 0.000 0.470 24 S N 0.655 116.325 115.700 -0.050 0.000 2.515 24 S HA 0.103 4.573 4.470 0.000 0.000 0.285 24 S C 0.332 174.904 174.600 -0.046 0.000 1.265 24 S CA -0.309 57.773 58.200 -0.197 0.000 1.079 24 S CB -0.078 62.694 63.200 -0.714 0.000 0.877 24 S HN 0.637 nan 8.310 nan 0.000 0.493 25 F N 5.678 125.515 119.950 -0.187 0.000 2.163 25 F HA 0.104 4.631 4.527 0.000 0.000 0.297 25 F C 1.870 177.563 175.800 -0.177 0.000 1.094 25 F CA 1.473 59.392 58.000 -0.134 0.000 1.290 25 F CB -0.413 38.504 39.000 -0.138 0.000 1.017 25 F HN 0.685 nan 8.300 nan 0.000 0.483 26 K N -0.678 119.455 120.400 -0.445 0.000 2.097 26 K HA -0.193 4.127 4.320 0.000 0.000 0.206 26 K C 1.961 178.331 176.600 -0.383 0.000 1.049 26 K CA 1.905 57.803 56.287 -0.648 0.000 0.933 26 K CB -0.533 31.484 32.500 -0.804 0.000 0.717 26 K HN 0.513 nan 8.250 nan 0.000 0.442 27 H N -0.420 118.454 119.070 -0.325 0.000 2.395 27 H HA 0.002 4.558 4.556 0.000 0.000 0.299 27 H C 2.260 177.461 175.328 -0.212 0.000 1.070 27 H CA 0.688 56.580 56.048 -0.261 0.000 1.356 27 H CB 0.291 30.024 29.762 -0.048 0.000 1.401 27 H HN 0.094 nan 8.280 nan 0.000 0.524 28 S N 0.805 116.507 115.700 0.002 0.000 2.368 28 S HA -0.138 4.332 4.470 0.000 0.000 0.225 28 S C 1.889 176.434 174.600 -0.092 0.000 1.030 28 S CA 1.164 59.411 58.200 0.079 0.000 0.999 28 S CB -0.056 63.308 63.200 0.272 0.000 0.844 28 S HN 0.401 nan 8.310 nan 0.000 0.459 29 K N 1.540 121.766 120.400 -0.290 0.000 2.057 29 K HA -0.033 4.287 4.320 0.000 0.000 0.207 29 K C 2.432 178.897 176.600 -0.225 0.000 1.049 29 K CA 1.234 57.345 56.287 -0.294 0.000 0.931 29 K CB -0.355 31.908 32.500 -0.396 0.000 0.714 29 K HN 0.340 nan 8.250 nan 0.000 0.440 30 A N 1.592 124.262 122.820 -0.250 0.000 1.877 30 A HA -0.152 4.168 4.320 0.000 0.000 0.216 30 A C 2.170 179.656 177.584 -0.164 0.000 1.186 30 A CA 1.348 53.257 52.037 -0.213 0.000 0.620 30 A CB -0.587 18.233 19.000 -0.301 0.000 0.822 30 A HN 0.169 nan 8.150 nan 0.000 0.443 31 I N -0.397 120.033 120.570 -0.233 0.000 2.202 31 I HA -0.244 3.926 4.170 0.000 0.000 0.242 31 I C 3.017 178.916 176.117 -0.362 0.000 1.091 31 I CA 0.946 62.037 61.300 -0.348 0.000 1.368 31 I CB -0.435 37.129 38.000 -0.728 0.000 1.058 31 I HN 0.360 nan 8.210 nan 0.000 0.410 32 A N 1.175 123.808 122.820 -0.313 0.000 1.859 32 A HA -0.305 4.015 4.320 0.000 0.000 0.217 32 A C 2.433 179.963 177.584 -0.090 0.000 1.198 32 A CA 2.294 54.288 52.037 -0.071 0.000 0.629 32 A CB -0.881 18.158 19.000 0.065 0.000 0.830 32 A HN 0.414 nan 8.150 nan 0.000 0.446 33 R N -0.487 119.944 120.500 -0.114 0.000 2.119 33 R HA -0.260 4.080 4.340 0.000 0.000 0.246 33 R C 2.015 178.238 176.300 -0.128 0.000 1.146 33 R CA 2.219 58.250 56.100 -0.116 0.000 0.962 33 R CB -0.281 29.933 30.300 -0.143 0.000 0.863 33 R HN 0.511 nan 8.270 nan 0.000 0.442 34 E N 0.748 120.860 120.200 -0.147 0.000 2.107 34 E HA -0.110 4.240 4.350 0.000 0.000 0.191 34 E C 1.864 178.306 176.600 -0.264 0.000 0.982 34 E CA 1.552 57.834 56.400 -0.196 0.000 0.809 34 E CB -0.128 29.476 29.700 -0.159 0.000 0.756 34 E HN 0.687 nan 8.360 nan 0.000 0.459 35 I N -2.179 118.275 120.570 -0.193 0.000 3.427 35 I HA 0.139 4.309 4.170 0.000 0.000 0.288 35 I C 1.011 177.079 176.117 -0.081 0.000 1.249 35 I CA -0.219 60.988 61.300 -0.155 0.000 1.421 35 I CB -0.172 37.797 38.000 -0.050 0.000 1.086 35 I HN -0.170 nan 8.210 nan 0.000 0.448 36 K N 2.287 122.651 120.400 -0.059 0.000 2.527 36 K HA 0.117 4.437 4.320 0.000 0.000 0.278 36 K C 1.221 177.800 176.600 -0.036 0.000 0.981 36 K CA 1.391 57.664 56.287 -0.023 0.000 1.009 36 K CB 0.201 32.695 32.500 -0.010 0.000 0.895 36 K HN 0.544 nan 8.250 nan 0.000 0.493 37 G N 2.808 111.599 108.800 -0.015 0.000 2.284 37 G HA2 -0.291 3.669 3.960 0.000 0.000 0.247 37 G HA3 -0.291 3.669 3.960 0.000 0.000 0.247 37 G C 0.043 174.925 174.900 -0.029 0.000 1.012 37 G CA 0.471 45.558 45.100 -0.022 0.000 0.618 37 G HN 0.620 nan 8.290 nan 0.000 0.521 38 K N 0.543 120.919 120.400 -0.039 0.000 2.118 38 K HA 0.506 4.826 4.320 0.000 0.000 0.240 38 K C 0.392 176.984 176.600 -0.013 0.000 1.035 38 K CA 0.137 56.402 56.287 -0.037 0.000 0.899 38 K CB 0.293 32.759 32.500 -0.057 0.000 1.085 38 K HN 0.110 nan 8.250 nan 0.000 0.498 39 T N 0.559 115.110 114.554 -0.005 0.000 2.913 39 T HA 0.172 4.522 4.350 0.000 0.000 0.287 39 T C 1.283 175.995 174.700 0.019 0.000 1.008 39 T CA -0.180 61.923 62.100 0.005 0.000 1.067 39 T CB 1.555 70.428 68.868 0.008 0.000 0.996 39 T HN 0.652 nan 8.240 nan 0.000 0.513 40 A N 2.684 125.517 122.820 0.022 0.000 1.892 40 A HA -0.057 4.263 4.320 0.000 0.000 0.218 40 A C 2.437 180.051 177.584 0.049 0.000 1.188 40 A CA 2.331 54.391 52.037 0.037 0.000 0.631 40 A CB -1.445 17.574 19.000 0.032 0.000 0.822 40 A HN 0.936 nan 8.150 nan 0.000 0.447 41 G N -0.701 108.124 108.800 0.041 0.000 2.422 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 41 G C 1.412 176.345 174.900 0.055 0.000 1.146 41 G CA 1.031 46.159 45.100 0.046 0.000 0.769 41 G HN 0.702 nan 8.290 nan 0.000 0.547 42 E N 0.635 120.863 120.200 0.048 0.000 2.072 42 E HA 0.018 4.368 4.350 0.000 0.000 0.191 42 E C 2.941 179.596 176.600 0.093 0.000 0.985 42 E CA 0.676 57.109 56.400 0.056 0.000 0.801 42 E CB -0.199 29.516 29.700 0.025 0.000 0.750 42 E HN 0.398 nan 8.360 nan 0.000 0.452 43 A N 1.259 124.128 122.820 0.081 0.000 1.883 43 A HA -0.173 4.147 4.320 0.000 0.000 0.217 43 A C 2.560 180.247 177.584 0.171 0.000 1.186 43 A CA 1.403 53.515 52.037 0.124 0.000 0.624 43 A CB -0.868 18.190 19.000 0.097 0.000 0.822 43 A HN 0.115 nan 8.150 nan 0.000 0.444 44 V N 0.828 120.814 119.914 0.121 0.000 2.255 44 V HA -0.291 3.829 4.120 0.000 0.000 0.247 44 V C 2.251 178.401 176.094 0.094 0.000 1.051 44 V CA 2.406 64.768 62.300 0.103 0.000 1.018 44 V CB -0.886 30.983 31.823 0.076 0.000 0.641 44 V HN 0.537 nan 8.190 nan 0.000 0.445 45 D N -1.194 119.262 120.400 0.093 0.000 2.123 45 D HA -0.219 4.421 4.640 0.000 0.000 0.196 45 D C 1.940 178.296 176.300 0.092 0.000 0.992 45 D CA 1.779 55.826 54.000 0.078 0.000 0.833 45 D CB -0.310 40.535 40.800 0.075 0.000 0.954 45 D HN 0.602 nan 8.370 nan 0.000 0.455 46 Y N 1.676 121.987 120.300 0.018 0.000 2.097 46 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 46 Y C 2.281 178.191 175.900 0.017 0.000 1.152 46 Y CA 1.366 59.474 58.100 0.013 0.000 1.136 46 Y CB -0.541 37.921 38.460 0.003 0.000 0.975 46 Y HN -0.104 nan 8.280 nan 0.000 0.498 47 L N 0.057 121.263 121.223 -0.027 0.000 2.131 47 L HA -0.204 4.136 4.340 0.000 0.000 0.210 47 L C 2.322 179.130 176.870 -0.103 0.000 1.092 47 L CA 1.712 56.487 54.840 -0.108 0.000 0.759 47 L CB -0.589 41.503 42.059 0.056 0.000 0.903 47 L HN 0.330 nan 8.230 nan 0.000 0.435 48 E N 0.297 120.469 120.200 -0.047 0.000 2.106 48 E HA -0.172 4.178 4.350 0.000 0.000 0.192 48 E C 2.297 178.855 176.600 -0.070 0.000 0.984 48 E CA 1.063 57.442 56.400 -0.035 0.000 0.806 48 E CB -0.125 29.572 29.700 -0.005 0.000 0.750 48 E HN 0.497 nan 8.360 nan 0.000 0.458 49 A N 1.008 123.766 122.820 -0.104 0.000 2.015 49 A HA -0.083 4.237 4.320 0.000 0.000 0.219 49 A C 2.428 179.926 177.584 -0.143 0.000 1.163 49 A CA 0.742 52.712 52.037 -0.110 0.000 0.646 49 A CB -0.314 18.629 19.000 -0.095 0.000 0.806 49 A HN 0.082 nan 8.150 nan 0.000 0.448 50 V N 0.200 119.976 119.914 -0.229 0.000 2.323 50 V HA -0.225 3.895 4.120 0.000 0.000 0.244 50 V C 2.372 178.440 176.094 -0.042 0.000 1.041 50 V CA 1.914 64.125 62.300 -0.149 0.000 1.025 50 V CB -0.605 31.056 31.823 -0.269 0.000 0.656 50 V HN 0.582 nan 8.190 nan 0.000 0.451 51 I N -0.071 120.462 120.570 -0.062 0.000 2.361 51 I HA -0.209 3.961 4.170 0.000 0.000 0.251 51 I C 2.466 178.543 176.117 -0.066 0.000 1.133 51 I CA 1.305 62.583 61.300 -0.037 0.000 1.413 51 I CB -0.263 37.725 38.000 -0.021 0.000 1.073 51 I HN 0.303 nan 8.210 nan 0.000 0.424 52 E N 0.704 120.855 120.200 -0.081 0.000 2.358 52 E HA -0.010 4.340 4.350 0.000 0.000 0.195 52 E C 1.498 178.001 176.600 -0.162 0.000 1.010 52 E CA 0.807 57.150 56.400 -0.095 0.000 0.856 52 E CB -0.063 29.593 29.700 -0.073 0.000 0.795 52 E HN 0.456 nan 8.360 nan 0.000 0.504 53 G N 0.478 109.148 108.800 -0.217 0.000 2.141 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.231 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.231 53 G C 0.487 175.180 174.900 -0.346 0.000 0.984 53 G CA 0.452 45.261 45.100 -0.485 0.000 0.660 53 G HN 0.293 nan 8.290 nan 0.000 0.525 54 D N -0.543 119.779 120.400 -0.130 0.000 2.367 54 D HA 0.196 4.836 4.640 0.000 0.000 0.207 54 D C 0.927 177.253 176.300 0.043 0.000 1.034 54 D CA 0.831 54.804 54.000 -0.046 0.000 0.861 54 D CB 0.565 41.341 40.800 -0.040 0.000 0.943 54 D HN 0.441 nan 8.370 nan 0.000 0.515 55 Q N 0.722 120.570 119.800 0.080 0.000 2.274 55 Q HA 0.316 4.656 4.340 0.000 0.000 0.268 55 Q C -2.732 173.341 176.000 0.122 0.000 1.015 55 Q CA -1.917 53.933 55.803 0.078 0.000 0.775 55 Q CB 3.281 31.978 28.738 -0.068 0.000 1.256 55 Q HN -0.088 nan 8.270 nan 0.000 0.442 56 P HA 0.232 nan 4.420 nan 0.000 0.284 56 P C -0.844 176.367 177.300 -0.149 0.000 1.258 56 P CA -0.430 62.478 63.100 -0.319 0.000 0.824 56 P CB 1.382 32.850 31.700 -0.386 0.000 1.038 57 V N 4.300 124.079 119.914 -0.226 0.000 2.370 57 V HA 0.234 4.354 4.120 0.000 0.000 0.279 57 V C -2.088 174.046 176.094 0.068 0.000 1.029 57 V CA -2.081 60.242 62.300 0.037 0.000 0.870 57 V CB 0.932 32.826 31.823 0.118 0.000 0.984 57 V HN 0.524 nan 8.190 nan 0.000 0.451 58 P HA 0.077 nan 4.420 nan 0.000 0.263 58 P C -0.641 176.880 177.300 0.368 0.000 1.195 58 P CA 0.470 63.684 63.100 0.190 0.000 0.762 58 P CB 0.053 31.800 31.700 0.079 0.000 0.799 59 F N 3.435 123.432 119.950 0.078 0.000 2.291 59 F HA 0.233 4.760 4.527 0.000 0.000 0.368 59 F C 1.430 177.300 175.800 0.117 0.000 1.085 59 F CA -0.528 57.510 58.000 0.064 0.000 1.165 59 F CB 0.847 39.908 39.000 0.102 0.000 1.429 59 F HN 0.239 nan 8.300 nan 0.000 0.503 60 K N 1.327 121.651 120.400 -0.127 0.000 2.314 60 K HA -0.069 4.251 4.320 0.000 0.000 0.198 60 K C 1.535 177.984 176.600 -0.252 0.000 1.045 60 K CA 0.539 56.494 56.287 -0.553 0.000 0.988 60 K CB 0.370 32.256 32.500 -1.023 0.000 0.783 60 K HN 0.564 nan 8.250 nan 0.000 0.484 61 Q N -0.134 119.521 119.800 -0.242 0.000 2.581 61 Q HA 0.021 4.361 4.340 0.000 0.000 0.222 61 Q C 0.229 176.014 176.000 -0.357 0.000 0.904 61 Q CA 0.115 55.714 55.803 -0.340 0.000 0.923 61 Q CB 0.717 29.129 28.738 -0.544 0.000 1.117 61 Q HN 0.283 nan 8.270 nan 0.000 0.618 62 H N 2.246 121.269 119.070 -0.078 0.000 2.745 62 H HA 0.138 4.694 4.556 0.000 0.000 0.235 62 H C -0.408 174.977 175.328 0.096 0.000 1.815 62 H CA 0.050 56.072 56.048 -0.044 0.000 1.321 62 H CB -0.055 29.607 29.762 -0.165 0.000 1.716 62 H HN 0.438 nan 8.280 nan 0.000 0.546 63 N N -0.303 118.528 118.700 0.218 0.000 2.200 63 N HA -0.070 4.670 4.740 0.000 0.000 0.224 63 N C -0.049 175.588 175.510 0.212 0.000 1.179 63 N CA -0.370 52.858 53.050 0.296 0.000 0.877 63 N CB 0.140 38.839 38.487 0.353 0.000 1.072 63 N HN 0.092 nan 8.380 nan 0.000 0.519 64 S N -0.574 115.226 115.700 0.166 0.000 2.516 64 S HA 0.467 4.937 4.470 0.000 0.000 0.282 64 S C 1.418 176.083 174.600 0.109 0.000 1.286 64 S CA 0.174 58.446 58.200 0.119 0.000 1.066 64 S CB 0.562 63.818 63.200 0.094 0.000 0.884 64 S HN 0.668 nan 8.310 nan 0.000 0.491 65 G N 1.633 110.480 108.800 0.078 0.000 2.205 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 65 G C 0.116 175.048 174.900 0.052 0.000 0.980 65 G CA -0.004 45.128 45.100 0.054 0.000 0.632 65 G HN 1.165 nan 8.290 nan 0.000 0.533 66 V N 1.751 121.719 119.914 0.089 0.000 2.572 66 V HA 0.526 4.646 4.120 0.000 0.000 0.291 66 V C 1.502 177.619 176.094 0.038 0.000 1.039 66 V CA 0.207 62.548 62.300 0.068 0.000 1.055 66 V CB 1.037 32.931 31.823 0.118 0.000 0.969 66 V HN 0.737 nan 8.190 nan 0.000 0.482 67 G N 3.056 111.850 108.800 -0.009 0.000 2.483 67 G HA2 0.259 4.219 3.960 0.000 0.000 0.248 67 G HA3 0.259 4.219 3.960 0.000 0.000 0.248 67 G C -0.195 174.736 174.900 0.051 0.000 1.248 67 G CA -0.387 44.693 45.100 -0.034 0.000 0.838 67 G HN 0.845 nan 8.290 nan 0.000 0.566 68 H N 0.581 119.599 119.070 -0.087 0.000 2.771 68 H HA 0.200 4.756 4.556 0.000 0.000 0.364 68 H C -0.091 175.187 175.328 -0.084 0.000 1.133 68 H CA -0.098 55.886 56.048 -0.106 0.000 1.423 68 H CB 0.866 30.562 29.762 -0.111 0.000 1.425 68 H HN 0.108 nan 8.280 nan 0.000 0.606 69 K N 1.392 121.811 120.400 0.031 0.000 2.507 69 K HA 0.085 4.405 4.320 0.000 0.000 0.252 69 K C 0.716 177.318 176.600 0.002 0.000 0.943 69 K CA -0.344 55.945 56.287 0.003 0.000 0.808 69 K CB 2.047 34.513 32.500 -0.058 0.000 1.142 69 K HN 0.738 nan 8.250 nan 0.000 0.426 70 S N 2.317 118.029 115.700 0.019 0.000 2.370 70 S HA -0.174 4.296 4.470 0.000 0.000 0.226 70 S C 1.262 175.870 174.600 0.014 0.000 1.033 70 S CA 1.062 59.269 58.200 0.012 0.000 1.011 70 S CB -0.103 63.107 63.200 0.017 0.000 0.852 70 S HN 0.566 nan 8.310 nan 0.000 0.457 71 K N 0.913 121.329 120.400 0.027 0.000 2.504 71 K HA 0.173 4.493 4.320 0.000 0.000 0.195 71 K C -0.152 176.471 176.600 0.038 0.000 1.036 71 K CA 0.095 56.404 56.287 0.037 0.000 0.984 71 K CB -0.211 32.322 32.500 0.056 0.000 0.788 71 K HN 0.257 nan 8.250 nan 0.000 0.488 72 V N 2.333 122.261 119.914 0.024 0.000 2.508 72 V HA -0.021 4.099 4.120 0.000 0.000 0.281 72 V C -0.122 176.003 176.094 0.051 0.000 1.041 72 V CA -0.164 62.164 62.300 0.046 0.000 1.016 72 V CB 1.006 32.859 31.823 0.050 0.000 0.984 72 V HN 0.110 nan 8.190 nan 0.000 0.478 73 D N 3.276 123.716 120.400 0.067 0.000 2.198 73 D HA 0.545 5.185 4.640 0.000 0.000 0.245 73 D C 0.979 177.331 176.300 0.088 0.000 1.079 73 D CA 1.015 55.049 54.000 0.056 0.000 0.854 73 D CB 1.337 42.159 40.800 0.037 0.000 1.148 73 D HN 0.802 nan 8.370 nan 0.000 0.456 74 G N 3.128 111.974 108.800 0.076 0.000 2.196 74 G HA2 -0.275 3.685 3.960 0.000 0.000 0.268 74 G HA3 -0.275 3.685 3.960 0.000 0.000 0.268 74 G C -0.092 174.949 174.900 0.236 0.000 0.975 74 G CA 0.499 45.664 45.100 0.109 0.000 0.648 74 G HN 0.496 nan 8.290 nan 0.000 0.538 75 W N -0.483 120.775 121.300 -0.069 0.000 3.018 75 W HA 0.423 5.083 4.660 0.000 0.000 0.352 75 W C 0.021 176.455 176.519 -0.140 0.000 1.230 75 W CA 0.256 57.546 57.345 -0.091 0.000 1.162 75 W CB 0.927 30.348 29.460 -0.066 0.000 1.483 75 W HN 0.091 nan 8.180 nan 0.000 0.584 76 D N 1.066 120.912 120.400 -0.923 0.000 2.725 76 D HA 0.218 4.858 4.640 0.000 0.000 0.269 76 D C 0.597 176.608 176.300 -0.481 0.000 1.018 76 D CA 0.300 53.815 54.000 -0.809 0.000 0.956 76 D CB -0.694 39.251 40.800 -1.425 0.000 1.141 76 D HN 0.282 nan 8.370 nan 0.000 0.478 77 A N -0.100 122.471 122.820 -0.415 0.000 2.363 77 A HA 0.663 4.983 4.320 0.000 0.000 0.270 77 A C 0.484 178.126 177.584 0.097 0.000 1.121 77 A CA 0.296 52.331 52.037 -0.004 0.000 0.800 77 A CB 0.468 19.553 19.000 0.143 0.000 1.052 77 A HN 0.477 nan 8.150 nan 0.000 0.493 78 G N 0.854 109.571 108.800 -0.138 0.000 2.623 78 G HA2 0.638 4.598 3.960 0.000 0.000 0.290 78 G HA3 0.638 4.598 3.960 0.000 0.000 0.290 78 G C -0.930 173.496 174.900 -0.789 0.000 1.437 78 G CA -0.683 44.188 45.100 -0.382 0.000 0.798 78 G HN 0.826 nan 8.290 nan 0.000 0.488 79 R N -1.692 118.110 120.500 -1.163 0.000 2.909 79 R HA 0.454 4.794 4.340 0.000 0.000 0.262 79 R C -1.470 174.170 176.300 -1.101 0.000 1.095 79 R CA -0.858 54.537 56.100 -1.176 0.000 0.965 79 R CB 1.503 31.098 30.300 -1.175 0.000 1.300 79 R HN 0.511 nan 8.270 nan 0.000 0.442 80 Y N 0.887 121.015 120.300 -0.286 0.000 2.562 80 Y HA 0.268 4.818 4.550 0.000 0.000 0.363 80 Y C -1.973 173.841 175.900 -0.143 0.000 0.991 80 Y CA -1.861 56.130 58.100 -0.182 0.000 1.121 80 Y CB 0.732 39.108 38.460 -0.140 0.000 1.159 80 Y HN 0.166 nan 8.280 nan 0.000 0.651 81 P HA -0.010 nan 4.420 nan 0.000 0.258 81 P C 0.197 177.519 177.300 0.038 0.000 1.563 81 P CA 0.272 63.328 63.100 -0.072 0.000 1.241 81 P CB 0.607 32.170 31.700 -0.227 0.000 1.811 82 E N 2.696 122.933 120.200 0.061 0.000 2.110 82 E HA -0.217 4.133 4.350 0.000 0.000 0.193 82 E C 1.823 178.475 176.600 0.086 0.000 0.988 82 E CA 0.996 57.432 56.400 0.060 0.000 0.804 82 E CB -0.302 29.425 29.700 0.045 0.000 0.745 82 E HN 0.290 nan 8.360 nan 0.000 0.458 83 K N 0.754 121.222 120.400 0.114 0.000 1.984 83 K HA -0.069 4.251 4.320 0.000 0.000 0.209 83 K C 2.253 178.948 176.600 0.157 0.000 1.046 83 K CA 1.382 57.743 56.287 0.124 0.000 0.934 83 K CB -0.370 32.207 32.500 0.129 0.000 0.717 83 K HN 0.208 nan 8.250 nan 0.000 0.438 84 A N 0.396 123.339 122.820 0.205 0.000 2.019 84 A HA -0.099 4.221 4.320 0.000 0.000 0.219 84 A C 2.094 179.870 177.584 0.321 0.000 1.164 84 A CA 1.836 54.038 52.037 0.276 0.000 0.644 84 A CB -0.442 18.736 19.000 0.296 0.000 0.805 84 A HN 0.360 nan 8.150 nan 0.000 0.449 85 S N -0.210 115.595 115.700 0.175 0.000 2.368 85 S HA -0.126 4.344 4.470 0.000 0.000 0.224 85 S C 1.918 176.632 174.600 0.189 0.000 1.029 85 S CA 1.545 59.826 58.200 0.134 0.000 0.988 85 S CB -0.188 63.036 63.200 0.040 0.000 0.838 85 S HN 0.660 nan 8.310 nan 0.000 0.462 86 K N 1.439 121.926 120.400 0.145 0.000 2.097 86 K HA 0.025 4.345 4.320 0.000 0.000 0.206 86 K C 2.325 179.005 176.600 0.133 0.000 1.049 86 K CA 1.111 57.468 56.287 0.117 0.000 0.933 86 K CB -0.276 32.274 32.500 0.083 0.000 0.717 86 K HN 0.324 nan 8.250 nan 0.000 0.442 87 A N 0.686 123.603 122.820 0.162 0.000 1.930 87 A HA -0.118 4.202 4.320 0.000 0.000 0.217 87 A C 1.815 179.439 177.584 0.067 0.000 1.175 87 A CA 1.153 53.249 52.037 0.099 0.000 0.627 87 A CB -0.572 18.482 19.000 0.091 0.000 0.815 87 A HN 0.188 nan 8.150 nan 0.000 0.443 88 F N -0.213 119.764 119.950 0.045 0.000 2.407 88 F HA 0.027 4.554 4.527 0.000 0.000 0.299 88 F C 1.958 177.785 175.800 0.044 0.000 1.097 88 F CA 0.807 58.834 58.000 0.046 0.000 1.422 88 F CB -0.180 38.854 39.000 0.056 0.000 1.067 88 F HN 0.104 nan 8.300 nan 0.000 0.539 89 L N -0.698 120.647 121.223 0.203 0.000 2.156 89 L HA -0.167 4.173 4.340 0.000 0.000 0.208 89 L C 1.904 178.820 176.870 0.077 0.000 1.095 89 L CA 0.900 55.816 54.840 0.128 0.000 0.770 89 L CB -0.486 41.633 42.059 0.101 0.000 0.914 89 L HN -0.001 nan 8.230 nan 0.000 0.439 90 D N -0.009 120.424 120.400 0.055 0.000 2.117 90 D HA -0.169 4.471 4.640 0.000 0.000 0.198 90 D C 2.045 178.350 176.300 0.008 0.000 0.982 90 D CA 0.955 54.969 54.000 0.024 0.000 0.828 90 D CB -0.039 40.766 40.800 0.009 0.000 0.967 90 D HN 0.113 nan 8.370 nan 0.000 0.464 91 L N 0.637 121.849 121.223 -0.019 0.000 2.017 91 L HA -0.114 4.226 4.340 0.000 0.000 0.208 91 L C 2.200 179.077 176.870 0.011 0.000 1.073 91 L CA 1.432 56.247 54.840 -0.043 0.000 0.745 91 L CB -0.563 41.407 42.059 -0.148 0.000 0.894 91 L HN 0.000 nan 8.230 nan 0.000 0.432 92 L N -0.604 120.648 121.223 0.048 0.000 2.083 92 L HA -0.218 4.122 4.340 0.000 0.000 0.209 92 L C 2.570 179.470 176.870 0.050 0.000 1.083 92 L CA 1.626 56.504 54.840 0.063 0.000 0.752 92 L CB -0.630 41.485 42.059 0.093 0.000 0.899 92 L HN 0.465 nan 8.230 nan 0.000 0.433 93 E N 0.672 120.899 120.200 0.046 0.000 2.058 93 E HA -0.297 4.053 4.350 0.000 0.000 0.194 93 E C 1.937 178.557 176.600 0.034 0.000 0.997 93 E CA 1.821 58.244 56.400 0.039 0.000 0.801 93 E CB -0.022 29.698 29.700 0.033 0.000 0.746 93 E HN 0.400 nan 8.360 nan 0.000 0.450 94 N N 0.033 118.750 118.700 0.027 0.000 2.084 94 N HA -0.163 4.577 4.740 0.000 0.000 0.190 94 N C 1.660 177.193 175.510 0.039 0.000 1.030 94 N CA 1.932 54.998 53.050 0.026 0.000 0.849 94 N CB -0.308 38.190 38.487 0.018 0.000 1.012 94 N HN 0.276 nan 8.380 nan 0.000 0.423 95 A N 0.112 122.956 122.820 0.040 0.000 1.851 95 A HA -0.128 4.192 4.320 0.000 0.000 0.216 95 A C 2.409 180.022 177.584 0.049 0.000 1.195 95 A CA 2.012 54.076 52.037 0.044 0.000 0.622 95 A CB -1.170 17.854 19.000 0.039 0.000 0.831 95 A HN 0.187 nan 8.150 nan 0.000 0.444 96 V N 0.078 120.021 119.914 0.048 0.000 2.490 96 V HA -0.187 3.933 4.120 0.000 0.000 0.250 96 V C 2.757 178.894 176.094 0.072 0.000 1.061 96 V CA 1.881 64.215 62.300 0.056 0.000 1.064 96 V CB -1.539 30.315 31.823 0.051 0.000 0.670 96 V HN 0.659 nan 8.190 nan 0.000 0.461 97 G N 0.213 109.050 108.800 0.063 0.000 2.433 97 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 97 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 97 G C 1.365 176.324 174.900 0.098 0.000 1.186 97 G CA 1.158 46.297 45.100 0.065 0.000 0.779 97 G HN 0.617 nan 8.290 nan 0.000 0.543 98 N N 1.045 119.802 118.700 0.095 0.000 2.069 98 N HA -0.112 4.628 4.740 0.000 0.000 0.191 98 N C 2.593 178.219 175.510 0.193 0.000 1.031 98 N CA 0.889 54.021 53.050 0.136 0.000 0.852 98 N CB -0.209 38.340 38.487 0.105 0.000 1.018 98 N HN 0.357 nan 8.380 nan 0.000 0.423 99 A N 1.760 124.682 122.820 0.170 0.000 1.892 99 A HA -0.228 4.092 4.320 0.000 0.000 0.218 99 A C 1.728 179.484 177.584 0.286 0.000 1.188 99 A CA 1.850 54.037 52.037 0.250 0.000 0.631 99 A CB -0.446 18.633 19.000 0.130 0.000 0.822 99 A HN 0.199 nan 8.150 nan 0.000 0.447 100 D N -1.687 118.827 120.400 0.190 0.000 2.144 100 D HA -0.125 4.515 4.640 0.000 0.000 0.200 100 D C 1.711 178.094 176.300 0.137 0.000 0.978 100 D CA 1.647 55.736 54.000 0.149 0.000 0.833 100 D CB -0.563 40.306 40.800 0.115 0.000 0.961 100 D HN 0.701 nan 8.370 nan 0.000 0.470 101 H N 1.001 120.105 119.070 0.057 0.000 2.489 101 H HA -0.010 4.546 4.556 0.000 0.000 0.293 101 H C 1.481 176.815 175.328 0.010 0.000 1.066 101 H CA 1.357 57.423 56.048 0.030 0.000 1.305 101 H CB 0.116 29.898 29.762 0.033 0.000 1.386 101 H HN 0.138 nan 8.280 nan 0.000 0.551 102 Q N -1.364 118.433 119.800 -0.005 0.000 2.392 102 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 102 Q C 1.142 176.969 176.000 -0.288 0.000 0.917 102 Q CA 0.396 56.114 55.803 -0.141 0.000 0.939 102 Q CB 0.954 29.701 28.738 0.015 0.000 1.063 102 Q HN 0.661 nan 8.270 nan 0.000 0.516 103 G N 0.082 108.776 108.800 -0.177 0.000 2.179 103 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 103 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 103 G C -0.041 174.761 174.900 -0.162 0.000 0.990 103 G CA -0.509 44.472 45.100 -0.199 0.000 0.646 103 G HN 0.250 nan 8.290 nan 0.000 0.517 104 F N 0.808 120.756 119.950 -0.002 0.000 2.375 104 F HA 0.499 5.026 4.527 0.000 0.000 0.313 104 F C 0.899 176.705 175.800 0.011 0.000 1.176 104 F CA -0.169 57.833 58.000 0.004 0.000 1.142 104 F CB 0.604 39.609 39.000 0.007 0.000 1.275 104 F HN -0.043 nan 8.300 nan 0.000 0.544 105 D N 0.990 121.544 120.400 0.256 0.000 2.522 105 D HA 0.161 4.801 4.640 0.000 0.000 0.218 105 D C 1.124 177.489 176.300 0.108 0.000 1.149 105 D CA 0.038 54.119 54.000 0.135 0.000 0.981 105 D CB 0.480 41.338 40.800 0.096 0.000 1.041 105 D HN 0.615 nan 8.370 nan 0.000 0.518 106 G N 3.046 111.914 108.800 0.112 0.000 2.802 106 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 106 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 106 G C 1.208 176.134 174.900 0.042 0.000 1.248 106 G CA 0.896 46.041 45.100 0.074 0.000 0.787 106 G HN 0.575 nan 8.290 nan 0.000 0.643 107 E N 0.704 120.931 120.200 0.045 0.000 2.171 107 E HA -0.135 4.215 4.350 0.000 0.000 0.197 107 E C 2.829 179.445 176.600 0.028 0.000 0.997 107 E CA 0.838 57.260 56.400 0.037 0.000 0.810 107 E CB -0.261 29.463 29.700 0.039 0.000 0.738 107 E HN 0.466 nan 8.360 nan 0.000 0.467 108 A N 0.878 123.715 122.820 0.028 0.000 2.066 108 A HA -0.038 4.282 4.320 0.000 0.000 0.218 108 A C 1.335 178.920 177.584 0.002 0.000 1.157 108 A CA 0.331 52.380 52.037 0.020 0.000 0.670 108 A CB -0.269 18.748 19.000 0.030 0.000 0.804 108 A HN 0.120 nan 8.150 nan 0.000 0.453 109 M N 0.791 120.383 119.600 -0.015 0.000 2.248 109 M HA 0.089 4.569 4.480 0.000 0.000 0.337 109 M C -0.128 176.150 176.300 -0.036 0.000 1.121 109 M CA 0.319 55.587 55.300 -0.052 0.000 1.155 109 M CB 0.631 33.163 32.600 -0.112 0.000 1.514 109 M HN 0.146 nan 8.290 nan 0.000 0.452 110 T N 3.726 118.255 114.554 -0.043 0.000 2.856 110 T HA 0.367 4.717 4.350 0.000 0.000 0.292 110 T C 0.295 174.983 174.700 -0.020 0.000 0.980 110 T CA -0.469 61.615 62.100 -0.025 0.000 1.091 110 T CB 0.241 69.095 68.868 -0.023 0.000 0.936 110 T HN 0.433 nan 8.240 nan 0.000 0.503 111 I N 3.955 124.524 120.570 -0.002 0.000 2.357 111 I HA 0.069 4.239 4.170 0.000 0.000 0.300 111 I C 1.756 177.890 176.117 0.028 0.000 1.159 111 I CA -0.009 61.301 61.300 0.017 0.000 1.339 111 I CB 0.205 38.221 38.000 0.026 0.000 1.458 111 I HN 0.705 nan 8.210 nan 0.000 0.577 112 K N 5.486 125.907 120.400 0.035 0.000 2.025 112 K HA -0.085 4.235 4.320 0.000 0.000 0.207 112 K C 0.630 177.315 176.600 0.141 0.000 1.049 112 K CA 1.207 57.528 56.287 0.057 0.000 0.933 112 K CB 0.270 32.792 32.500 0.036 0.000 0.714 112 K HN 0.591 nan 8.250 nan 0.000 0.438 113 H N -0.908 118.180 119.070 0.030 0.000 2.865 113 H HA 0.392 4.948 4.556 0.000 0.000 0.362 113 H C -2.112 173.269 175.328 0.088 0.000 1.114 113 H CA -0.856 55.227 56.048 0.058 0.000 1.208 113 H CB 2.217 32.023 29.762 0.074 0.000 1.727 113 H HN -0.036 nan 8.280 nan 0.000 0.534 114 V N 4.031 123.759 119.914 -0.310 0.000 2.697 114 V HA 0.695 4.815 4.120 0.000 0.000 0.296 114 V C -1.838 174.134 176.094 -0.204 0.000 1.140 114 V CA 0.192 62.355 62.300 -0.229 0.000 0.921 114 V CB 1.068 32.902 31.823 0.018 0.000 1.036 114 V HN 0.988 nan 8.190 nan 0.000 0.438 115 A N 5.238 127.939 122.820 -0.198 0.000 2.549 115 A HA 1.025 5.345 4.320 0.000 0.000 0.297 115 A C -0.477 177.084 177.584 -0.038 0.000 1.061 115 A CA -0.097 51.883 52.037 -0.095 0.000 0.690 115 A CB 1.951 20.914 19.000 -0.062 0.000 1.287 115 A HN 2.199 nan 8.150 nan 0.000 0.402 116 A N 1.106 123.889 122.820 -0.061 0.000 2.312 116 A HA 0.815 5.135 4.320 0.000 0.000 0.328 116 A C -0.754 176.833 177.584 0.004 0.000 1.158 116 A CA -0.341 51.756 52.037 0.100 0.000 0.821 116 A CB 0.423 19.555 19.000 0.221 0.000 1.170 116 A HN 0.980 nan 8.150 nan 0.000 0.490 117 H N 0.163 119.385 119.070 0.253 0.000 2.759 117 H HA 0.417 4.973 4.556 0.000 0.000 0.354 117 H C -0.579 174.584 175.328 -0.274 0.000 1.074 117 H CA -0.610 55.481 56.048 0.072 0.000 1.226 117 H CB 1.606 31.361 29.762 -0.010 0.000 1.648 117 H HN 0.669 nan 8.280 nan 0.000 0.529 118 K N 2.570 122.538 120.400 -0.721 0.000 2.310 118 K HA 0.199 4.519 4.320 0.000 0.000 0.290 118 K C -0.039 176.358 176.600 -0.338 0.000 1.077 118 K CA -0.120 55.683 56.287 -0.806 0.000 0.922 118 K CB 0.490 32.266 32.500 -1.207 0.000 1.057 118 K HN 0.444 nan 8.250 nan 0.000 0.479 119 V N 3.195 122.980 119.914 -0.215 0.000 3.506 119 V HA 0.226 4.346 4.120 0.000 0.000 0.263 119 V C 0.769 176.791 176.094 -0.120 0.000 1.203 119 V CA 0.991 63.211 62.300 -0.135 0.000 1.133 119 V CB 0.234 31.997 31.823 -0.100 0.000 0.802 119 V HN 1.056 nan 8.190 nan 0.000 0.459 120 G N -0.437 108.280 108.800 -0.139 0.000 2.327 120 G HA2 0.317 4.277 3.960 0.000 0.000 0.291 120 G HA3 0.317 4.277 3.960 0.000 0.000 0.291 120 G C -1.698 173.142 174.900 -0.100 0.000 1.290 120 G CA -0.679 44.359 45.100 -0.105 0.000 0.857 120 G HN 0.078 nan 8.290 nan 0.000 0.520 121 E N -0.054 120.103 120.200 -0.072 0.000 2.275 121 E HA 0.325 4.675 4.350 0.000 0.000 0.270 121 E C -0.854 175.722 176.600 -0.039 0.000 0.882 121 E CA -0.632 55.731 56.400 -0.061 0.000 0.758 121 E CB 2.692 32.358 29.700 -0.058 0.000 1.195 121 E HN 0.543 nan 8.360 nan 0.000 0.419 122 Q N 3.123 122.904 119.800 -0.031 0.000 2.295 122 Q HA 0.109 4.449 4.340 0.000 0.000 0.259 122 Q C -0.703 175.296 176.000 -0.001 0.000 0.976 122 Q CA -0.123 55.673 55.803 -0.013 0.000 0.923 122 Q CB 0.760 29.495 28.738 -0.006 0.000 1.185 122 Q HN 0.435 nan 8.270 nan 0.000 0.410 123 Q N 1.932 121.736 119.800 0.008 0.000 2.293 123 Q HA 0.537 4.877 4.340 0.000 0.000 0.251 123 Q C -0.344 175.688 176.000 0.053 0.000 0.930 123 Q CA -0.111 55.706 55.803 0.024 0.000 0.893 123 Q CB 1.581 30.330 28.738 0.019 0.000 1.215 123 Q HN 0.791 nan 8.270 nan 0.000 0.425 124 G N 1.193 110.046 108.800 0.089 0.000 2.642 124 G HA2 0.677 4.637 3.960 0.000 0.000 0.293 124 G HA3 0.677 4.637 3.960 0.000 0.000 0.293 124 G C -1.542 173.456 174.900 0.165 0.000 1.341 124 G CA -0.564 44.620 45.100 0.141 0.000 0.916 124 G HN 0.358 nan 8.290 nan 0.000 0.474 125 R N -0.499 120.083 120.500 0.137 0.000 2.686 125 R HA 0.675 5.015 4.340 0.000 0.000 0.283 125 R C -1.069 175.249 176.300 0.029 0.000 0.978 125 R CA -0.898 55.262 56.100 0.101 0.000 0.897 125 R CB 1.938 32.266 30.300 0.047 0.000 1.192 125 R HN 0.516 nan 8.270 nan 0.000 0.457 126 K N 3.713 124.111 120.400 -0.003 0.000 2.463 126 K HA 0.571 4.891 4.320 0.000 0.000 0.255 126 K C -2.696 173.823 176.600 -0.134 0.000 0.942 126 K CA -2.149 54.014 56.287 -0.207 0.000 0.814 126 K CB 1.716 33.923 32.500 -0.488 0.000 1.122 126 K HN 0.279 nan 8.250 nan 0.000 0.425 127 P HA 0.184 nan 4.420 nan 0.000 0.268 127 P C -0.819 176.426 177.300 -0.092 0.000 1.204 127 P CA -0.256 62.789 63.100 -0.091 0.000 0.768 127 P CB 0.705 32.351 31.700 -0.089 0.000 0.842 128 R N 1.620 122.089 120.500 -0.051 0.000 2.960 128 R HA 0.758 5.098 4.340 0.000 0.000 0.249 128 R C -0.111 176.174 176.300 -0.025 0.000 1.192 128 R CA -1.153 54.926 56.100 -0.036 0.000 1.035 128 R CB 1.067 31.362 30.300 -0.008 0.000 1.234 128 R HN 0.453 nan 8.270 nan 0.000 0.493 129 A N 0.912 123.722 122.820 -0.016 0.000 2.366 129 A HA 0.296 4.616 4.320 0.000 0.000 0.250 129 A C 0.538 178.119 177.584 -0.006 0.000 1.099 129 A CA -0.038 51.993 52.037 -0.011 0.000 0.794 129 A CB -0.029 18.968 19.000 -0.006 0.000 1.056 129 A HN 0.805 nan 8.150 nan 0.000 0.499 130 M N -1.191 118.406 119.600 -0.005 0.000 2.818 130 M HA -0.203 4.277 4.480 0.000 0.000 0.194 130 M C 0.997 177.295 176.300 -0.003 0.000 0.586 130 M CA 1.452 56.751 55.300 -0.003 0.000 0.664 130 M CB -2.828 29.773 32.600 0.001 0.000 2.418 130 M HN 2.460 nan 8.290 nan 0.000 0.517 131 G N 0.616 109.412 108.800 -0.007 0.000 2.153 131 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 131 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 131 G C 0.134 175.031 174.900 -0.005 0.000 0.994 131 G CA 0.962 46.058 45.100 -0.007 0.000 0.698 131 G HN 0.961 nan 8.290 nan 0.000 0.521 132 R N -0.361 120.136 120.500 -0.004 0.000 2.873 132 R HA 0.877 5.217 4.340 0.000 0.000 0.264 132 R C -0.327 175.973 176.300 -0.001 0.000 1.026 132 R CA -0.096 56.005 56.100 0.001 0.000 1.002 132 R CB 1.645 31.949 30.300 0.007 0.000 1.174 132 R HN 0.939 nan 8.270 nan 0.000 0.488 133 A N 0.890 123.714 122.820 0.006 0.000 2.454 133 A HA 0.636 4.956 4.320 0.000 0.000 0.302 133 A C -1.061 176.541 177.584 0.032 0.000 1.079 133 A CA -0.572 51.470 52.037 0.008 0.000 0.731 133 A CB 1.853 20.854 19.000 0.002 0.000 1.299 133 A HN 0.924 nan 8.150 nan 0.000 0.413 134 S N 0.156 115.890 115.700 0.056 0.000 2.667 134 S HA 0.838 5.308 4.470 0.000 0.000 0.292 134 S C 0.068 174.753 174.600 0.142 0.000 1.126 134 S CA -0.158 58.096 58.200 0.091 0.000 0.881 134 S CB 1.291 64.555 63.200 0.107 0.000 1.132 134 S HN 2.185 nan 8.310 nan 0.000 0.492 135 A N 1.074 123.974 122.820 0.134 0.000 2.483 135 A HA 0.422 4.742 4.320 0.000 0.000 0.238 135 A C -0.380 177.366 177.584 0.271 0.000 1.070 135 A CA -0.252 51.874 52.037 0.148 0.000 0.770 135 A CB -0.139 18.906 19.000 0.075 0.000 1.008 135 A HN 0.967 nan 8.150 nan 0.000 0.497 136 W N 3.992 125.291 121.300 -0.002 0.000 1.982 136 W HA 0.205 4.865 4.660 0.000 0.000 0.299 136 W C -1.314 175.203 176.519 -0.004 0.000 1.011 136 W CA -0.764 56.580 57.345 -0.001 0.000 1.324 136 W CB 0.779 30.240 29.460 0.001 0.000 1.372 136 W HN 0.831 nan 8.180 nan 0.000 0.323 137 N N 1.234 119.882 118.700 -0.086 0.000 2.485 137 N HA 0.469 5.209 4.740 0.000 0.000 0.280 137 N C -0.636 174.801 175.510 -0.122 0.000 1.205 137 N CA -0.336 52.674 53.050 -0.067 0.000 0.959 137 N CB 1.736 40.194 38.487 -0.048 0.000 1.206 137 N HN -0.079 nan 8.380 nan 0.000 0.545 138 S N 0.857 116.515 115.700 -0.069 0.000 2.473 138 S HA 0.540 5.010 4.470 0.000 0.000 0.307 138 S C -2.604 171.956 174.600 -0.066 0.000 1.094 138 S CA -1.098 57.060 58.200 -0.069 0.000 1.070 138 S CB 2.009 65.189 63.200 -0.033 0.000 1.019 138 S HN 0.332 nan 8.310 nan 0.000 0.480 139 P HA 0.265 nan 4.420 nan 0.000 0.275 139 P C -0.976 176.288 177.300 -0.060 0.000 1.228 139 P CA -0.442 62.614 63.100 -0.074 0.000 0.786 139 P CB 0.411 32.078 31.700 -0.055 0.000 0.927 140 Q N 0.775 120.525 119.800 -0.083 0.000 2.333 140 Q HA 0.523 4.863 4.340 0.000 0.000 0.268 140 Q C -1.191 174.757 176.000 -0.086 0.000 1.007 140 Q CA -0.822 54.940 55.803 -0.068 0.000 0.810 140 Q CB 1.928 30.626 28.738 -0.068 0.000 1.264 140 Q HN 0.168 nan 8.270 nan 0.000 0.452 141 V N 2.345 122.236 119.914 -0.038 0.000 2.540 141 V HA 0.353 4.473 4.120 0.000 0.000 0.302 141 V C -0.787 175.301 176.094 -0.011 0.000 1.035 141 V CA -0.805 61.490 62.300 -0.009 0.000 0.873 141 V CB 2.112 33.995 31.823 0.100 0.000 0.992 141 V HN 0.689 nan 8.190 nan 0.000 0.428 142 D N 2.080 122.480 120.400 -0.000 0.000 2.198 142 D HA 0.688 5.328 4.640 0.000 0.000 0.247 142 D C -0.918 175.402 176.300 0.034 0.000 1.010 142 D CA -0.003 53.984 54.000 -0.021 0.000 0.880 142 D CB 2.237 43.005 40.800 -0.053 0.000 1.209 142 D HN 0.429 nan 8.370 nan 0.000 0.451 143 V N 1.359 121.245 119.914 -0.047 0.000 2.733 143 V HA 0.454 4.574 4.120 0.000 0.000 0.306 143 V C -1.504 174.527 176.094 -0.105 0.000 1.084 143 V CA -0.688 61.581 62.300 -0.051 0.000 0.905 143 V CB 1.824 33.511 31.823 -0.227 0.000 1.010 143 V HN 0.625 nan 8.190 nan 0.000 0.424 144 E N 6.024 126.187 120.200 -0.061 0.000 2.202 144 E HA 0.747 5.097 4.350 0.000 0.000 0.272 144 E C -1.222 175.352 176.600 -0.043 0.000 0.951 144 E CA -0.971 55.378 56.400 -0.085 0.000 0.813 144 E CB 2.675 32.311 29.700 -0.106 0.000 1.151 144 E HN 0.578 nan 8.360 nan 0.000 0.398 145 L N 2.676 123.953 121.223 0.090 0.000 2.470 145 L HA 0.519 4.859 4.340 0.000 0.000 0.268 145 L C -1.892 175.066 176.870 0.145 0.000 0.964 145 L CA -0.524 54.359 54.840 0.071 0.000 0.839 145 L CB 1.715 43.800 42.059 0.043 0.000 1.276 145 L HN 0.734 nan 8.230 nan 0.000 0.403 146 I N 5.985 126.621 120.570 0.110 0.000 2.410 146 I HA 0.402 4.572 4.170 0.000 0.000 0.286 146 I C -0.764 175.363 176.117 0.017 0.000 1.009 146 I CA -0.521 60.819 61.300 0.066 0.000 1.111 146 I CB 1.671 39.737 38.000 0.110 0.000 1.262 146 I HN 0.467 nan 8.210 nan 0.000 0.443 147 L N 5.992 127.191 121.223 -0.041 0.000 2.343 147 L HA 0.566 4.906 4.340 0.000 0.000 0.275 147 L C -0.088 176.688 176.870 -0.156 0.000 1.056 147 L CA -0.333 54.458 54.840 -0.081 0.000 0.804 147 L CB 1.605 43.608 42.059 -0.094 0.000 1.203 147 L HN 0.616 nan 8.230 nan 0.000 0.440 148 E N 1.736 121.846 120.200 -0.150 0.000 2.331 148 E HA 0.243 4.593 4.350 0.000 0.000 0.275 148 E C -1.162 175.334 176.600 -0.173 0.000 0.895 148 E CA -0.717 55.574 56.400 -0.183 0.000 0.753 148 E CB 1.770 31.411 29.700 -0.098 0.000 1.216 148 E HN 0.526 nan 8.360 nan 0.000 0.434 149 E N 3.361 123.435 120.200 -0.209 0.000 2.481 149 E HA 0.039 4.389 4.350 0.000 0.000 0.263 149 E C -1.994 174.579 176.600 -0.045 0.000 0.992 149 E CA -0.965 55.372 56.400 -0.105 0.000 0.938 149 E CB 0.274 29.963 29.700 -0.019 0.000 0.933 149 E HN 0.352 nan 8.360 nan 0.000 0.453 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 150 P CB 0.000 31.700 31.700 0.001 0.000 0.726