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 3htr_1_A DATA FIRST_RESID 3 DATA SEQUENCE PETNETLKLI GSDKVQGTAV YGPDGEKIGS IERVXIEKVS GRVSYAVLSF DATA SEQUENCE GGFLGIGDDH YPLPWPALKY NVELGGYQVX VTVDQLERAP KYGPGSEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.301 177.300 0.002 0.000 1.155 3 P CA 0.000 63.101 63.100 0.002 0.000 0.800 3 P CB 0.000 31.701 31.700 0.001 0.000 0.726 4 E N 0.805 121.007 120.200 0.003 0.000 2.014 4 E HA 0.323 4.672 4.350 -0.001 0.000 0.275 4 E C -0.312 176.290 176.600 0.003 0.000 0.997 4 E CA 0.104 56.506 56.400 0.003 0.000 0.804 4 E CB 1.329 31.031 29.700 0.004 0.000 1.090 4 E HN 0.031 nan 8.360 nan 0.000 0.401 5 T N 2.991 117.547 114.554 0.002 0.000 2.806 5 T HA 0.162 4.512 4.350 -0.001 0.000 0.290 5 T C 1.045 175.746 174.700 0.003 0.000 0.966 5 T CA -0.591 61.510 62.100 0.001 0.000 1.060 5 T CB 0.348 69.217 68.868 0.001 0.000 0.927 5 T HN 0.405 nan 8.240 nan 0.000 0.485 6 N N 2.047 120.749 118.700 0.002 0.000 2.143 6 N HA 0.116 4.856 4.740 -0.001 0.000 0.222 6 N C -0.174 175.339 175.510 0.004 0.000 1.264 6 N CA -0.332 52.722 53.050 0.007 0.000 0.897 6 N CB 0.772 39.264 38.487 0.009 0.000 1.092 6 N HN 0.667 nan 8.380 nan 0.000 0.516 7 E N -0.669 119.529 120.200 -0.004 0.000 2.343 7 E HA 0.496 4.845 4.350 -0.001 0.000 0.278 7 E C -1.462 175.134 176.600 -0.007 0.000 0.910 7 E CA -0.459 55.935 56.400 -0.010 0.000 0.757 7 E CB 1.874 31.552 29.700 -0.036 0.000 1.218 7 E HN 0.002 nan 8.360 nan 0.000 0.435 8 T N 2.459 117.013 114.554 -0.001 0.000 2.773 8 T HA 0.234 4.583 4.350 -0.001 0.000 0.278 8 T C 0.569 175.271 174.700 0.004 0.000 1.011 8 T CA -0.609 61.493 62.100 0.003 0.000 1.014 8 T CB 1.065 69.938 68.868 0.009 0.000 1.293 8 T HN 0.474 nan 8.240 nan 0.000 0.554 9 L N 1.251 122.479 121.223 0.008 0.000 2.017 9 L HA 0.111 4.450 4.340 -0.001 0.000 0.208 9 L C 1.841 178.727 176.870 0.026 0.000 1.073 9 L CA 2.015 56.863 54.840 0.014 0.000 0.745 9 L CB -0.437 41.631 42.059 0.015 0.000 0.894 9 L HN 0.537 nan 8.230 nan 0.000 0.432 10 K N -1.405 119.013 120.400 0.030 0.000 2.354 10 K HA 0.270 4.589 4.320 -0.001 0.000 0.194 10 K C -0.164 176.470 176.600 0.057 0.000 1.038 10 K CA 0.059 56.372 56.287 0.044 0.000 1.052 10 K CB 0.486 33.007 32.500 0.035 0.000 0.861 10 K HN 0.191 nan 8.250 nan 0.000 0.535 11 L N 1.147 122.397 121.223 0.045 0.000 2.354 11 L HA 0.574 4.913 4.340 -0.001 0.000 0.269 11 L C -1.009 175.894 176.870 0.056 0.000 1.005 11 L CA -1.256 53.612 54.840 0.047 0.000 0.819 11 L CB 2.046 44.118 42.059 0.021 0.000 1.311 11 L HN -0.077 nan 8.230 nan 0.000 0.423 12 I N 0.454 121.074 120.570 0.082 0.000 2.533 12 I HA 0.667 4.836 4.170 -0.001 0.000 0.290 12 I C 0.184 176.348 176.117 0.079 0.000 1.056 12 I CA -0.027 61.328 61.300 0.091 0.000 1.057 12 I CB 1.999 40.099 38.000 0.166 0.000 1.240 12 I HN 0.565 nan 8.210 nan 0.000 0.423 13 G N 3.888 112.721 108.800 0.055 0.000 2.432 13 G HA2 0.296 4.256 3.960 -0.001 0.000 0.257 13 G HA3 0.296 4.256 3.960 -0.001 0.000 0.257 13 G C 0.857 175.800 174.900 0.071 0.000 1.238 13 G CA 0.180 45.306 45.100 0.045 0.000 0.838 13 G HN 0.884 nan 8.290 nan 0.000 0.547 14 S N 1.089 116.821 115.700 0.054 0.000 2.419 14 S HA -0.181 4.289 4.470 -0.001 0.000 0.235 14 S C 1.609 176.253 174.600 0.073 0.000 1.019 14 S CA 1.590 59.831 58.200 0.069 0.000 0.982 14 S CB -0.124 63.094 63.200 0.030 0.000 0.789 14 S HN 0.705 nan 8.310 nan 0.000 0.490 15 D N 1.454 121.886 120.400 0.053 0.000 2.317 15 D HA -0.016 4.624 4.640 -0.001 0.000 0.211 15 D C 1.631 177.966 176.300 0.058 0.000 0.966 15 D CA 0.812 54.842 54.000 0.050 0.000 0.876 15 D CB -0.183 40.637 40.800 0.033 0.000 0.927 15 D HN 0.506 nan 8.370 nan 0.000 0.519 16 K N 0.788 121.226 120.400 0.064 0.000 2.128 16 K HA 0.052 4.372 4.320 -0.001 0.000 0.202 16 K C 1.996 178.653 176.600 0.095 0.000 1.050 16 K CA 0.464 56.785 56.287 0.057 0.000 0.966 16 K CB -0.027 32.492 32.500 0.030 0.000 0.759 16 K HN -0.083 nan 8.250 nan 0.000 0.454 17 V N 1.726 121.735 119.914 0.158 0.000 2.282 17 V HA -0.240 3.879 4.120 -0.001 0.000 0.249 17 V C 0.752 176.983 176.094 0.228 0.000 1.057 17 V CA 1.520 63.981 62.300 0.268 0.000 1.032 17 V CB -0.561 31.471 31.823 0.347 0.000 0.645 17 V HN 0.432 nan 8.190 nan 0.000 0.447 18 Q N -0.231 119.667 119.800 0.163 0.000 2.255 18 Q HA 0.377 4.716 4.340 -0.001 0.000 0.280 18 Q C 1.175 177.246 176.000 0.117 0.000 1.068 18 Q CA 0.897 56.782 55.803 0.137 0.000 0.911 18 Q CB 0.473 29.272 28.738 0.101 0.000 1.157 18 Q HN 0.622 nan 8.270 nan 0.000 0.380 19 G N 2.335 111.209 108.800 0.124 0.000 2.175 19 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 19 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 19 G C 0.197 175.154 174.900 0.095 0.000 0.982 19 G CA -0.038 45.122 45.100 0.100 0.000 0.641 19 G HN 0.561 nan 8.290 nan 0.000 0.527 20 T N 1.800 116.426 114.554 0.119 0.000 2.851 20 T HA 0.593 4.942 4.350 -0.001 0.000 0.298 20 T C 0.897 175.649 174.700 0.087 0.000 0.977 20 T CA 0.507 62.656 62.100 0.081 0.000 1.126 20 T CB 1.439 70.308 68.868 0.002 0.000 0.916 20 T HN 1.350 nan 8.240 nan 0.000 0.529 21 A N 3.288 126.128 122.820 0.034 0.000 2.498 21 A HA 0.463 4.782 4.320 -0.001 0.000 0.239 21 A C -0.033 177.508 177.584 -0.073 0.000 1.068 21 A CA -0.333 51.657 52.037 -0.077 0.000 0.766 21 A CB 0.159 19.094 19.000 -0.109 0.000 1.003 21 A HN 0.674 nan 8.150 nan 0.000 0.497 22 V N 2.959 122.748 119.914 -0.208 0.000 2.487 22 V HA 0.432 4.552 4.120 -0.001 0.000 0.298 22 V C -1.070 174.817 176.094 -0.344 0.000 1.028 22 V CA -0.288 61.965 62.300 -0.078 0.000 0.860 22 V CB 1.066 32.905 31.823 0.027 0.000 0.991 22 V HN 0.797 nan 8.190 nan 0.000 0.427 23 Y N 1.922 122.218 120.300 -0.006 0.000 2.487 23 Y HA 0.764 5.314 4.550 -0.001 0.000 0.337 23 Y C 0.922 176.788 175.900 -0.056 0.000 1.076 23 Y CA -0.259 57.817 58.100 -0.040 0.000 1.115 23 Y CB 1.963 40.390 38.460 -0.056 0.000 1.235 23 Y HN 0.726 nan 8.280 nan 0.000 0.468 24 G N 0.877 109.722 108.800 0.074 0.000 2.525 24 G HA2 0.309 4.268 3.960 -0.001 0.000 0.287 24 G HA3 0.309 4.268 3.960 -0.001 0.000 0.287 24 G C -1.992 172.916 174.900 0.012 0.000 1.350 24 G CA -1.469 43.629 45.100 -0.004 0.000 1.039 24 G HN 0.418 nan 8.290 nan 0.000 0.513 25 P HA -0.089 nan 4.420 nan 0.000 0.216 25 P C 1.074 178.363 177.300 -0.018 0.000 1.150 25 P CA 1.617 64.704 63.100 -0.021 0.000 0.843 25 P CB 0.071 31.753 31.700 -0.031 0.000 0.787 26 D N -1.953 118.438 120.400 -0.015 0.000 2.349 26 D HA 0.077 4.717 4.640 -0.001 0.000 0.224 26 D C 1.383 177.679 176.300 -0.007 0.000 1.029 26 D CA 0.696 54.688 54.000 -0.014 0.000 0.879 26 D CB -1.120 39.671 40.800 -0.015 0.000 0.906 26 D HN 0.242 nan 8.370 nan 0.000 0.528 27 G N 0.045 108.853 108.800 0.013 0.000 2.143 27 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.249 27 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.249 27 G C -0.074 174.893 174.900 0.112 0.000 0.981 27 G CA 0.179 45.285 45.100 0.009 0.000 0.665 27 G HN 0.535 nan 8.290 nan 0.000 0.528 28 E N 0.301 120.573 120.200 0.121 0.000 2.301 28 E HA 0.402 4.752 4.350 -0.001 0.000 0.275 28 E C 0.521 177.226 176.600 0.175 0.000 1.030 28 E CA -0.736 55.745 56.400 0.134 0.000 0.852 28 E CB 0.487 30.211 29.700 0.040 0.000 1.060 28 E HN 0.255 nan 8.360 nan 0.000 0.401 29 K N 4.051 124.512 120.400 0.101 0.000 2.379 29 K HA 0.066 4.385 4.320 -0.001 0.000 0.284 29 K C 0.520 177.021 176.600 -0.165 0.000 1.044 29 K CA 0.008 56.140 56.287 -0.259 0.000 0.974 29 K CB 0.476 32.800 32.500 -0.293 0.000 0.962 29 K HN 0.548 nan 8.250 nan 0.000 0.474 30 I N 2.359 122.806 120.570 -0.205 0.000 2.810 30 I HA 0.152 4.321 4.170 -0.001 0.000 0.262 30 I C 1.213 177.289 176.117 -0.069 0.000 1.131 30 I CA 0.645 61.858 61.300 -0.146 0.000 1.453 30 I CB 0.462 38.336 38.000 -0.211 0.000 1.161 30 I HN 0.914 nan 8.210 nan 0.000 0.444 31 G N -0.252 108.493 108.800 -0.092 0.000 2.485 31 G HA2 0.409 4.369 3.960 -0.001 0.000 0.182 31 G HA3 0.409 4.369 3.960 -0.001 0.000 0.182 31 G C -1.323 173.565 174.900 -0.020 0.000 1.172 31 G CA 0.299 45.399 45.100 0.000 0.000 0.996 31 G HN 0.256 nan 8.290 nan 0.000 0.496 32 S N -1.148 114.592 115.700 0.067 0.000 2.625 32 S HA 0.672 5.141 4.470 -0.001 0.000 0.271 32 S C -1.090 173.603 174.600 0.154 0.000 1.161 32 S CA -0.831 57.422 58.200 0.087 0.000 0.820 32 S CB 1.671 64.914 63.200 0.072 0.000 1.137 32 S HN 0.814 nan 8.310 nan 0.000 0.470 33 I N 2.025 122.708 120.570 0.189 0.000 2.452 33 I HA 0.281 4.451 4.170 -0.001 0.000 0.287 33 I C 1.496 177.722 176.117 0.181 0.000 1.079 33 I CA 0.306 61.731 61.300 0.208 0.000 1.387 33 I CB 0.632 38.788 38.000 0.261 0.000 1.404 33 I HN 1.042 nan 8.210 nan 0.000 0.522 34 E N 6.909 127.217 120.200 0.179 0.000 2.190 34 E HA 0.017 4.367 4.350 -0.001 0.000 0.191 34 E C 0.249 176.919 176.600 0.117 0.000 0.978 34 E CA 0.440 56.931 56.400 0.151 0.000 0.839 34 E CB 0.623 30.427 29.700 0.173 0.000 0.787 34 E HN 0.717 nan 8.360 nan 0.000 0.473 35 R N -1.421 119.148 120.500 0.115 0.000 2.765 35 R HA 0.342 4.682 4.340 -0.001 0.000 0.277 35 R C -0.921 175.422 176.300 0.073 0.000 1.028 35 R CA -0.662 55.483 56.100 0.076 0.000 0.860 35 R CB 0.850 31.169 30.300 0.031 0.000 1.270 35 R HN -0.062 nan 8.270 nan 0.000 0.484 39 E N 5.369 125.511 120.200 -0.097 0.000 2.498 39 E HA 0.024 4.373 4.350 -0.001 0.000 0.252 39 E C 0.498 177.065 176.600 -0.055 0.000 1.025 39 E CA 0.136 56.498 56.400 -0.062 0.000 0.938 39 E CB 0.838 30.509 29.700 -0.048 0.000 0.947 39 E HN 0.413 nan 8.360 nan 0.000 0.478 40 K N 1.744 122.118 120.400 -0.043 0.000 2.152 40 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 40 K C 1.696 178.276 176.600 -0.033 0.000 1.048 40 K CA 0.899 57.163 56.287 -0.037 0.000 0.933 40 K CB 0.137 32.621 32.500 -0.028 0.000 0.721 40 K HN 0.265 nan 8.250 nan 0.000 0.447 41 V N 0.720 120.617 119.914 -0.028 0.000 2.249 41 V HA -0.197 3.922 4.120 -0.001 0.000 0.239 41 V C 2.226 178.302 176.094 -0.030 0.000 1.038 41 V CA 2.121 64.406 62.300 -0.025 0.000 1.005 41 V CB -0.340 31.472 31.823 -0.018 0.000 0.646 41 V HN 0.396 nan 8.190 nan 0.000 0.455 42 S N 0.141 115.821 115.700 -0.034 0.000 2.489 42 S HA 0.139 4.608 4.470 -0.001 0.000 0.228 42 S C 1.737 176.305 174.600 -0.053 0.000 0.995 42 S CA 0.898 59.075 58.200 -0.039 0.000 0.934 42 S CB 0.187 63.365 63.200 -0.036 0.000 0.771 42 S HN 1.329 nan 8.310 nan 0.000 0.522 43 G N 2.143 110.906 108.800 -0.062 0.000 2.155 43 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.257 43 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.257 43 G C 0.052 174.885 174.900 -0.111 0.000 0.983 43 G CA 0.276 45.328 45.100 -0.080 0.000 0.676 43 G HN 0.971 nan 8.290 nan 0.000 0.528 44 R N -0.409 120.027 120.500 -0.106 0.000 2.404 44 R HA 0.666 5.006 4.340 -0.001 0.000 0.291 44 R C 0.084 176.288 176.300 -0.159 0.000 1.025 44 R CA -0.919 55.096 56.100 -0.141 0.000 0.991 44 R CB 1.666 31.903 30.300 -0.104 0.000 1.053 44 R HN 0.078 nan 8.270 nan 0.000 0.479 45 V N 3.002 122.772 119.914 -0.240 0.000 2.493 45 V HA -0.086 4.033 4.120 -0.001 0.000 0.292 45 V C 1.334 177.368 176.094 -0.100 0.000 1.016 45 V CA 0.649 62.817 62.300 -0.219 0.000 1.097 45 V CB 1.093 32.703 31.823 -0.354 0.000 0.947 45 V HN 1.055 nan 8.190 nan 0.000 0.479 46 S N 4.462 120.100 115.700 -0.102 0.000 2.356 46 S HA 0.100 4.569 4.470 -0.001 0.000 0.219 46 S C 0.178 174.872 174.600 0.157 0.000 1.036 46 S CA 0.935 59.140 58.200 0.008 0.000 0.965 46 S CB 0.110 63.300 63.200 -0.017 0.000 0.864 46 S HN 0.836 nan 8.310 nan 0.000 0.471 47 Y N -1.727 118.611 120.300 0.064 0.000 2.656 47 Y HA 0.766 5.316 4.550 -0.001 0.000 0.334 47 Y C -0.825 175.144 175.900 0.114 0.000 1.179 47 Y CA -1.498 56.659 58.100 0.094 0.000 1.050 47 Y CB 0.699 39.188 38.460 0.049 0.000 1.308 47 Y HN 0.058 nan 8.280 nan 0.000 0.456 48 A N 1.294 124.300 122.820 0.311 0.000 2.306 48 A HA 0.719 5.039 4.320 -0.001 0.000 0.314 48 A C -1.196 176.570 177.584 0.304 0.000 1.164 48 A CA -0.848 51.331 52.037 0.236 0.000 0.822 48 A CB 0.967 20.077 19.000 0.182 0.000 1.130 48 A HN 0.734 nan 8.150 nan 0.000 0.496 49 V N 3.556 123.618 119.914 0.245 0.000 2.348 49 V HA 0.208 4.328 4.120 -0.001 0.000 0.270 49 V C -0.218 176.039 176.094 0.271 0.000 1.037 49 V CA -0.348 62.117 62.300 0.275 0.000 0.872 49 V CB 0.701 32.640 31.823 0.194 0.000 1.002 49 V HN 0.745 nan 8.190 nan 0.000 0.464 50 L N 5.637 127.047 121.223 0.311 0.000 2.278 50 L HA 0.486 4.826 4.340 -0.001 0.000 0.287 50 L C 0.400 177.529 176.870 0.431 0.000 1.072 50 L CA 0.765 55.794 54.840 0.314 0.000 0.819 50 L CB 1.259 43.479 42.059 0.270 0.000 1.176 50 L HN 0.619 nan 8.230 nan 0.000 0.435 51 S N 5.986 121.898 115.700 0.354 0.000 2.499 51 S HA 0.773 5.242 4.470 -0.001 0.000 0.279 51 S C -0.666 174.109 174.600 0.292 0.000 1.219 51 S CA -0.492 57.882 58.200 0.290 0.000 1.062 51 S CB 0.011 63.340 63.200 0.214 0.000 0.978 51 S HN 0.555 nan 8.310 nan 0.000 0.489 52 F N 1.263 121.184 119.950 -0.047 0.000 2.668 52 F HA 0.797 5.323 4.527 -0.001 0.000 0.309 52 F C -0.034 175.693 175.800 -0.122 0.000 1.117 52 F CA -0.227 57.727 58.000 -0.077 0.000 0.951 52 F CB 0.722 39.684 39.000 -0.064 0.000 1.323 52 F HN 1.021 nan 8.300 nan 0.000 0.451 53 G N 0.802 109.538 108.800 -0.107 0.000 2.728 53 G HA2 0.428 4.387 3.960 -0.001 0.000 0.686 53 G HA3 0.428 4.387 3.960 -0.001 0.000 0.686 53 G C 0.351 175.065 174.900 -0.310 0.000 1.337 53 G CA -0.073 44.885 45.100 -0.237 0.000 0.861 53 G HN 2.959 nan 8.290 nan 0.000 0.597 54 G N 0.466 109.036 108.800 -0.383 0.000 2.581 54 G HA2 0.144 4.104 3.960 -0.001 0.000 0.291 54 G HA3 0.144 4.104 3.960 -0.001 0.000 0.291 54 G C 0.128 174.627 174.900 -0.667 0.000 1.277 54 G CA 0.987 45.766 45.100 -0.534 0.000 0.959 54 G HN 1.791 nan 8.290 nan 0.000 0.554 55 F N -1.018 118.905 119.950 -0.045 0.000 2.579 55 F HA 0.656 5.183 4.527 -0.001 0.000 0.324 55 F C 0.527 176.320 175.800 -0.012 0.000 1.058 55 F CA -0.918 57.070 58.000 -0.019 0.000 0.944 55 F CB 1.487 40.481 39.000 -0.009 0.000 1.245 55 F HN 0.389 nan 8.300 nan 0.000 0.477 56 L N 2.229 123.575 121.223 0.206 0.000 2.628 56 L HA 0.261 4.600 4.340 -0.001 0.000 0.274 56 L C 1.123 178.077 176.870 0.141 0.000 1.209 56 L CA 1.465 56.394 54.840 0.147 0.000 0.930 56 L CB -0.416 41.724 42.059 0.137 0.000 1.183 56 L HN 0.882 nan 8.230 nan 0.000 0.492 57 G N 3.604 112.483 108.800 0.132 0.000 2.253 57 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.251 57 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.251 57 G C 0.241 175.197 174.900 0.093 0.000 0.998 57 G CA 0.161 45.329 45.100 0.113 0.000 0.621 57 G HN 0.732 nan 8.290 nan 0.000 0.524 58 I N -3.551 117.082 120.570 0.104 0.000 2.497 58 I HA 0.602 4.772 4.170 -0.001 0.000 0.284 58 I C 1.010 177.165 176.117 0.064 0.000 1.060 58 I CA -0.089 61.266 61.300 0.092 0.000 1.071 58 I CB 1.006 39.078 38.000 0.120 0.000 1.216 58 I HN 1.444 nan 8.210 nan 0.000 0.442 59 G N 4.124 112.920 108.800 -0.008 0.000 2.155 59 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 59 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 59 G C -0.161 174.636 174.900 -0.172 0.000 0.983 59 G CA 0.633 45.690 45.100 -0.071 0.000 0.676 59 G HN 0.990 nan 8.290 nan 0.000 0.528 60 D N 0.110 120.387 120.400 -0.204 0.000 2.387 60 D HA 0.600 5.239 4.640 -0.001 0.000 0.251 60 D C -0.217 175.725 176.300 -0.597 0.000 1.141 60 D CA -0.523 53.252 54.000 -0.376 0.000 0.987 60 D CB 1.018 41.641 40.800 -0.296 0.000 1.116 60 D HN 0.060 nan 8.370 nan 0.000 0.491 61 D N -1.626 118.254 120.400 -0.867 0.000 2.449 61 D HA 0.432 5.072 4.640 -0.001 0.000 0.250 61 D C -0.772 174.966 176.300 -0.936 0.000 1.050 61 D CA -0.306 53.126 54.000 -0.946 0.000 1.024 61 D CB 1.084 41.175 40.800 -1.182 0.000 1.218 61 D HN 0.431 nan 8.370 nan 0.000 0.566 62 H N -0.784 118.252 119.070 -0.056 0.000 2.667 62 H HA 0.361 4.916 4.556 -0.001 0.000 0.353 62 H C -1.358 174.211 175.328 0.402 0.000 1.072 62 H CA -0.692 55.477 56.048 0.201 0.000 1.214 62 H CB 1.823 31.649 29.762 0.107 0.000 1.600 62 H HN 0.243 nan 8.280 nan 0.000 0.527 63 Y N 3.941 124.510 120.300 0.448 0.000 2.338 63 Y HA 0.367 4.917 4.550 -0.001 0.000 0.333 63 Y C -2.942 173.053 175.900 0.158 0.000 0.968 63 Y CA -2.543 55.708 58.100 0.253 0.000 1.123 63 Y CB 1.875 40.414 38.460 0.132 0.000 1.165 63 Y HN 0.463 nan 8.280 nan 0.000 0.452 64 P HA 0.400 nan 4.420 nan 0.000 0.292 64 P C -1.372 175.883 177.300 -0.076 0.000 1.287 64 P CA -0.183 62.831 63.100 -0.144 0.000 0.800 64 P CB 1.444 32.818 31.700 -0.544 0.000 0.945 65 L N 5.017 126.321 121.223 0.134 0.000 2.362 65 L HA 0.523 4.863 4.340 -0.001 0.000 0.275 65 L C -2.197 174.766 176.870 0.155 0.000 0.998 65 L CA -2.613 52.304 54.840 0.130 0.000 0.820 65 L CB 2.285 44.416 42.059 0.120 0.000 1.270 65 L HN 0.197 nan 8.230 nan 0.000 0.415 66 P HA -0.139 nan 4.420 nan 0.000 0.269 66 P C 0.394 177.785 177.300 0.150 0.000 1.209 66 P CA -0.179 63.015 63.100 0.156 0.000 0.776 66 P CB 0.943 32.705 31.700 0.103 0.000 0.876 67 W N 4.502 125.814 121.300 0.021 0.000 2.318 67 W HA -0.135 4.525 4.660 -0.000 0.000 0.313 67 W C -1.365 175.138 176.519 -0.028 0.000 1.221 67 W CA 1.852 59.186 57.345 -0.018 0.000 1.266 67 W CB -2.101 27.353 29.460 -0.010 0.000 1.150 67 W HN 0.390 nan 8.180 nan 0.000 0.496 68 P HA -0.087 nan 4.420 nan 0.000 0.225 68 P C 1.297 178.518 177.300 -0.131 0.000 1.148 68 P CA 2.281 65.345 63.100 -0.060 0.000 0.779 68 P CB -0.490 31.247 31.700 0.063 0.000 0.780 69 A N -0.911 121.838 122.820 -0.119 0.000 2.206 69 A HA 0.017 4.336 4.320 -0.001 0.000 0.211 69 A C 1.031 178.506 177.584 -0.181 0.000 1.158 69 A CA 0.364 52.340 52.037 -0.101 0.000 0.761 69 A CB -0.913 18.064 19.000 -0.039 0.000 0.801 69 A HN 0.147 nan 8.150 nan 0.000 0.473 70 L N 1.929 122.929 121.223 -0.371 0.000 2.358 70 L HA 0.170 4.509 4.340 -0.001 0.000 0.274 70 L C -0.461 176.245 176.870 -0.274 0.000 1.136 70 L CA -0.378 54.148 54.840 -0.523 0.000 0.970 70 L CB 0.331 41.687 42.059 -1.171 0.000 1.314 70 L HN 0.110 nan 8.230 nan 0.000 0.427 71 K N 2.902 123.282 120.400 -0.033 0.000 2.262 71 K HA 0.165 4.485 4.320 -0.001 0.000 0.282 71 K C -0.621 176.123 176.600 0.241 0.000 1.066 71 K CA -0.642 55.691 56.287 0.077 0.000 0.901 71 K CB 1.260 33.777 32.500 0.028 0.000 1.089 71 K HN 0.206 nan 8.250 nan 0.000 0.476 72 Y N 3.457 123.872 120.300 0.191 0.000 2.480 72 Y HA -0.009 4.541 4.550 -0.001 0.000 0.341 72 Y C 0.329 176.246 175.900 0.028 0.000 1.031 72 Y CA -0.089 58.077 58.100 0.110 0.000 1.295 72 Y CB 0.307 38.781 38.460 0.023 0.000 1.162 72 Y HN 0.472 nan 8.280 nan 0.000 0.523 73 N N 5.741 124.129 118.700 -0.520 0.000 2.462 73 N HA 0.076 4.815 4.740 -0.001 0.000 0.242 73 N C 0.626 175.814 175.510 -0.537 0.000 1.010 73 N CA 0.018 52.837 53.050 -0.385 0.000 0.939 73 N CB 1.185 39.500 38.487 -0.286 0.000 1.127 73 N HN 0.633 nan 8.380 nan 0.000 0.509 74 V N 4.221 123.995 119.914 -0.233 0.000 2.287 74 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 74 V C 1.962 177.975 176.094 -0.135 0.000 1.053 74 V CA 1.868 64.118 62.300 -0.083 0.000 1.027 74 V CB -0.516 31.332 31.823 0.041 0.000 0.646 74 V HN 0.689 nan 8.190 nan 0.000 0.447 75 E N 0.617 120.729 120.200 -0.147 0.000 2.085 75 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 75 E C 2.130 178.602 176.600 -0.215 0.000 0.994 75 E CA 1.460 57.773 56.400 -0.146 0.000 0.801 75 E CB -0.318 29.303 29.700 -0.132 0.000 0.743 75 E HN 0.528 nan 8.360 nan 0.000 0.453 76 L N -0.136 120.888 121.223 -0.332 0.000 2.418 76 L HA 0.131 4.470 4.340 -0.001 0.000 0.218 76 L C 1.177 177.817 176.870 -0.383 0.000 1.125 76 L CA 0.351 54.891 54.840 -0.501 0.000 0.835 76 L CB -0.291 41.257 42.059 -0.852 0.000 0.953 76 L HN 0.281 nan 8.230 nan 0.000 0.454 77 G N 0.673 109.281 108.800 -0.321 0.000 2.324 77 G HA2 0.012 3.971 3.960 -0.001 0.000 0.292 77 G HA3 0.012 3.971 3.960 -0.001 0.000 0.292 77 G C 0.223 175.036 174.900 -0.143 0.000 1.079 77 G CA 0.061 45.058 45.100 -0.171 0.000 1.026 77 G HN 0.708 nan 8.290 nan 0.000 0.506 78 G N -1.461 107.005 108.800 -0.558 0.000 2.322 78 G HA2 0.573 4.532 3.960 -0.001 0.000 0.295 78 G HA3 0.573 4.532 3.960 -0.001 0.000 0.295 78 G C -0.838 173.827 174.900 -0.392 0.000 1.369 78 G CA -0.723 44.227 45.100 -0.251 0.000 0.821 78 G HN 0.613 nan 8.290 nan 0.000 0.536 79 Y N 0.335 120.669 120.300 0.057 0.000 2.326 79 Y HA 0.615 5.165 4.550 -0.001 0.000 0.333 79 Y C 0.857 176.787 175.900 0.050 0.000 1.240 79 Y CA -0.136 57.981 58.100 0.028 0.000 1.365 79 Y CB 1.435 39.920 38.460 0.042 0.000 1.289 79 Y HN 0.557 nan 8.280 nan 0.000 0.548 80 Q N 2.485 122.397 119.800 0.185 0.000 2.323 80 Q HA 0.692 5.032 4.340 -0.001 0.000 0.271 80 Q C -1.570 174.462 176.000 0.054 0.000 1.048 80 Q CA -0.789 55.079 55.803 0.109 0.000 0.792 80 Q CB 1.785 30.544 28.738 0.034 0.000 1.280 80 Q HN 0.632 nan 8.270 nan 0.000 0.441 84 T N 0.207 114.658 114.554 -0.171 0.000 2.912 84 T HA 0.618 4.968 4.350 -0.001 0.000 0.280 84 T C 1.058 175.652 174.700 -0.176 0.000 0.989 84 T CA -0.145 61.872 62.100 -0.139 0.000 0.995 84 T CB 1.782 70.599 68.868 -0.086 0.000 1.077 84 T HN 0.338 nan 8.240 nan 0.000 0.531 85 V N 1.078 120.914 119.914 -0.129 0.000 2.343 85 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 85 V C 2.438 178.476 176.094 -0.093 0.000 1.051 85 V CA 2.105 64.333 62.300 -0.120 0.000 1.036 85 V CB -0.831 30.947 31.823 -0.074 0.000 0.654 85 V HN 0.872 nan 8.190 nan 0.000 0.451 86 D N -0.583 119.778 120.400 -0.064 0.000 2.144 86 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 86 D C 2.331 178.615 176.300 -0.026 0.000 0.984 86 D CA 1.193 55.175 54.000 -0.031 0.000 0.834 86 D CB -0.159 40.629 40.800 -0.020 0.000 0.955 86 D HN 0.526 nan 8.370 nan 0.000 0.465 87 Q N -0.170 119.591 119.800 -0.066 0.000 2.046 87 Q HA -0.018 4.322 4.340 -0.001 0.000 0.200 87 Q C 2.503 178.469 176.000 -0.057 0.000 0.975 87 Q CA 0.570 56.351 55.803 -0.037 0.000 0.836 87 Q CB -0.054 28.631 28.738 -0.088 0.000 0.896 87 Q HN 0.286 nan 8.270 nan 0.000 0.428 88 L N 0.840 121.897 121.223 -0.276 0.000 2.079 88 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 88 L C 2.147 179.051 176.870 0.057 0.000 1.081 88 L CA 1.260 55.918 54.840 -0.304 0.000 0.752 88 L CB -0.408 41.310 42.059 -0.568 0.000 0.896 88 L HN 0.290 nan 8.230 nan 0.000 0.433 89 E N -0.051 120.174 120.200 0.042 0.000 2.153 89 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 89 E C 1.482 178.156 176.600 0.125 0.000 0.988 89 E CA 0.770 57.227 56.400 0.095 0.000 0.811 89 E CB 0.008 29.736 29.700 0.047 0.000 0.746 89 E HN 0.441 nan 8.360 nan 0.000 0.466 90 R N 0.654 121.233 120.500 0.130 0.000 2.702 90 R HA 0.272 4.611 4.340 -0.001 0.000 0.314 90 R C -0.213 176.209 176.300 0.204 0.000 1.152 90 R CA -0.419 55.766 56.100 0.141 0.000 1.097 90 R CB 0.712 31.074 30.300 0.103 0.000 1.343 90 R HN -0.028 nan 8.270 nan 0.000 0.575 91 A N 2.375 125.367 122.820 0.286 0.000 2.531 91 A HA 0.214 4.533 4.320 -0.001 0.000 0.236 91 A C -1.957 175.733 177.584 0.177 0.000 1.062 91 A CA -0.899 51.337 52.037 0.331 0.000 0.760 91 A CB -0.148 19.162 19.000 0.517 0.000 0.995 91 A HN 0.054 nan 8.150 nan 0.000 0.501 92 P HA 0.155 nan 4.420 nan 0.000 0.271 92 P C 0.322 177.659 177.300 0.061 0.000 1.216 92 P CA -0.276 62.890 63.100 0.110 0.000 0.776 92 P CB 0.639 32.379 31.700 0.068 0.000 0.881 93 K N 1.280 121.678 120.400 -0.004 0.000 2.243 93 K HA -0.008 4.312 4.320 -0.001 0.000 0.201 93 K C -0.036 176.268 176.600 -0.492 0.000 1.051 93 K CA 0.927 57.032 56.287 -0.303 0.000 0.970 93 K CB -0.228 31.957 32.500 -0.526 0.000 0.755 93 K HN 0.417 nan 8.250 nan 0.000 0.465 94 Y N 1.099 121.431 120.300 0.054 0.000 2.621 94 Y HA 0.467 5.016 4.550 -0.001 0.000 0.334 94 Y C 1.061 176.988 175.900 0.045 0.000 1.074 94 Y CA -1.247 56.875 58.100 0.038 0.000 1.149 94 Y CB 0.776 39.252 38.460 0.026 0.000 1.302 94 Y HN -0.021 nan 8.280 nan 0.000 0.501 95 G N 1.159 110.077 108.800 0.198 0.000 2.630 95 G HA2 0.129 4.088 3.960 -0.001 0.000 0.236 95 G HA3 0.129 4.088 3.960 -0.001 0.000 0.236 95 G C -1.574 173.355 174.900 0.049 0.000 1.248 95 G CA -0.889 44.265 45.100 0.090 0.000 0.844 95 G HN 0.503 nan 8.290 nan 0.000 0.588 96 P HA -0.086 nan 4.420 nan 0.000 0.219 96 P C 1.493 178.780 177.300 -0.022 0.000 1.146 96 P CA 1.486 64.519 63.100 -0.112 0.000 0.808 96 P CB 0.064 31.568 31.700 -0.326 0.000 0.779 97 G N -0.409 108.404 108.800 0.022 0.000 3.332 97 G HA2 0.102 4.061 3.960 -0.001 0.000 0.242 97 G HA3 0.102 4.061 3.960 -0.001 0.000 0.242 97 G C 0.136 175.061 174.900 0.042 0.000 1.276 97 G CA 0.042 45.167 45.100 0.042 0.000 0.988 97 G HN 0.403 nan 8.290 nan 0.000 0.517 98 S N -0.980 114.753 115.700 0.056 0.000 2.521 98 S HA 0.348 4.817 4.470 -0.001 0.000 0.295 98 S C 0.769 175.418 174.600 0.083 0.000 1.098 98 S CA -0.517 57.721 58.200 0.062 0.000 0.999 98 S CB 1.963 65.212 63.200 0.083 0.000 1.034 98 S HN 0.144 nan 8.310 nan 0.000 0.483 99 E N 2.243 122.482 120.200 0.065 0.000 2.267 99 E HA -0.006 4.343 4.350 -0.001 0.000 0.197 99 E C -0.047 176.615 176.600 0.103 0.000 0.998 99 E CA 1.059 57.496 56.400 0.062 0.000 0.830 99 E CB 0.115 29.841 29.700 0.044 0.000 0.751 99 E HN 0.679 nan 8.360 nan 0.000 0.491 100 W N 0.000 121.297 121.300 -0.006 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 100 W CA 0.000 57.371 57.345 0.043 0.000 1.226 100 W CB 0.000 29.499 29.460 0.065 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535