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 1s5c_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 P HA 0.403 nan 4.420 nan 0.000 0.274 2 P C 0.054 177.356 177.300 0.003 0.000 1.237 2 P CA -0.424 62.678 63.100 0.002 0.000 0.793 2 P CB 1.102 32.809 31.700 0.012 0.000 0.977 3 Q N 0.368 120.168 119.800 -0.000 0.000 2.378 3 Q HA 0.072 4.412 4.340 0.000 0.000 0.216 3 Q C 0.200 176.198 176.000 -0.003 0.000 0.892 3 Q CA 0.532 56.334 55.803 -0.002 0.000 0.931 3 Q CB 0.272 29.009 28.738 -0.003 0.000 1.086 3 Q HN 0.707 nan 8.270 nan 0.000 0.528 4 N N -1.710 116.988 118.700 -0.004 0.000 2.972 4 N HA 0.197 4.937 4.740 0.000 0.000 0.262 4 N C 0.098 175.602 175.510 -0.009 0.000 1.478 4 N CA -0.667 52.378 53.050 -0.007 0.000 0.841 4 N CB 0.337 38.818 38.487 -0.010 0.000 1.512 4 N HN -0.140 nan 8.380 nan 0.000 0.548 5 I N -0.603 119.956 120.570 -0.018 0.000 2.439 5 I HA -0.166 4.004 4.170 0.000 0.000 0.251 5 I C 0.995 177.095 176.117 -0.028 0.000 1.139 5 I CA 1.301 62.583 61.300 -0.029 0.000 1.438 5 I CB -0.082 37.892 38.000 -0.044 0.000 1.085 5 I HN 0.708 nan 8.210 nan 0.000 0.427 6 T N 0.491 115.031 114.554 -0.023 0.000 2.821 6 T HA -0.151 4.199 4.350 0.000 0.000 0.267 6 T C 1.379 176.075 174.700 -0.008 0.000 1.046 6 T CA 1.537 63.625 62.100 -0.020 0.000 1.139 6 T CB -0.193 68.663 68.868 -0.019 0.000 0.871 6 T HN 0.372 nan 8.240 nan 0.000 0.454 7 D N 0.636 121.034 120.400 -0.004 0.000 2.194 7 D HA 0.081 4.721 4.640 0.000 0.000 0.204 7 D C 2.014 178.323 176.300 0.014 0.000 0.964 7 D CA 0.257 54.258 54.000 0.001 0.000 0.846 7 D CB -0.288 40.511 40.800 -0.003 0.000 0.962 7 D HN 0.265 nan 8.370 nan 0.000 0.490 8 L N 0.135 121.373 121.223 0.026 0.000 2.046 8 L HA -0.166 4.174 4.340 0.000 0.000 0.208 8 L C 2.377 179.331 176.870 0.139 0.000 1.077 8 L CA 1.275 56.160 54.840 0.074 0.000 0.747 8 L CB -0.151 41.942 42.059 0.057 0.000 0.896 8 L HN 0.070 nan 8.230 nan 0.000 0.432 9 c N -0.277 118.359 118.600 0.061 0.000 2.435 9 c HA 0.006 4.576 4.570 0.000 0.000 0.279 9 c C 2.932 177.076 174.090 0.090 0.000 1.321 9 c CA 0.654 57.010 56.329 0.046 0.000 1.752 9 c CB -1.021 41.463 42.510 -0.044 0.000 1.959 9 c HN 0.676 nan 8.230 nan 0.000 0.500 10 A N -0.369 122.481 122.820 0.051 0.000 2.168 10 A HA -0.082 4.238 4.320 0.000 0.000 0.215 10 A C 1.925 179.513 177.584 0.007 0.000 1.152 10 A CA 1.118 53.175 52.037 0.034 0.000 0.716 10 A CB -0.496 18.512 19.000 0.013 0.000 0.794 10 A HN 0.767 nan 8.150 nan 0.000 0.465 11 E N -1.603 118.580 120.200 -0.028 0.000 2.358 11 E HA -0.026 4.324 4.350 0.000 0.000 0.195 11 E C -0.602 175.760 176.600 -0.397 0.000 1.010 11 E CA 0.272 56.538 56.400 -0.224 0.000 0.856 11 E CB 0.013 29.514 29.700 -0.333 0.000 0.795 11 E HN 0.763 nan 8.360 nan 0.000 0.504 12 Y N -0.165 120.106 120.300 -0.048 0.000 2.387 12 Y HA 0.254 4.804 4.550 0.000 0.000 0.330 12 Y C 0.294 176.222 175.900 0.047 0.000 1.133 12 Y CA -0.743 57.339 58.100 -0.029 0.000 1.152 12 Y CB 0.917 39.388 38.460 0.017 0.000 1.215 12 Y HN -0.078 nan 8.280 nan 0.000 0.466 13 H N 0.992 120.197 119.070 0.225 0.000 2.562 13 H HA 0.158 4.714 4.556 0.000 0.000 0.352 13 H C -0.146 175.314 175.328 0.219 0.000 1.125 13 H CA -0.249 55.899 56.048 0.167 0.000 1.379 13 H CB 0.358 30.196 29.762 0.127 0.000 1.464 13 H HN 0.744 nan 8.280 nan 0.000 0.563 14 N N -0.278 118.591 118.700 0.281 0.000 2.747 14 N HA -0.197 4.543 4.740 0.000 0.000 0.249 14 N C -0.844 174.779 175.510 0.188 0.000 1.107 14 N CA 0.710 53.891 53.050 0.219 0.000 0.707 14 N CB -0.989 37.651 38.487 0.256 0.000 1.054 14 N HN 0.670 nan 8.380 nan 0.000 0.555 15 T N -2.225 112.389 114.554 0.101 0.000 2.942 15 T HA 0.661 5.011 4.350 0.000 0.000 0.289 15 T C -0.563 174.122 174.700 -0.025 0.000 1.044 15 T CA -0.854 61.214 62.100 -0.053 0.000 1.023 15 T CB 2.804 71.571 68.868 -0.168 0.000 1.123 15 T HN 0.311 nan 8.240 nan 0.000 0.512 16 Q N 0.923 120.687 119.800 -0.059 0.000 2.426 16 Q HA 0.493 4.833 4.340 0.000 0.000 0.278 16 Q C -1.717 174.276 176.000 -0.012 0.000 1.007 16 Q CA -1.146 54.650 55.803 -0.012 0.000 0.850 16 Q CB 1.403 30.156 28.738 0.025 0.000 1.427 16 Q HN 0.539 nan 8.270 nan 0.000 0.391 17 I N 2.133 122.698 120.570 -0.008 0.000 2.581 17 I HA 0.228 4.398 4.170 0.000 0.000 0.288 17 I C -0.447 175.693 176.117 0.039 0.000 1.047 17 I CA 0.032 61.324 61.300 -0.013 0.000 1.374 17 I CB 0.754 38.733 38.000 -0.035 0.000 1.423 17 I HN 0.804 nan 8.210 nan 0.000 0.549 18 H N 3.061 122.096 119.070 -0.057 0.000 2.953 18 H HA 0.325 4.881 4.556 0.000 0.000 0.290 18 H C -0.630 174.624 175.328 -0.124 0.000 1.113 18 H CA -0.303 55.724 56.048 -0.035 0.000 1.454 18 H CB 0.719 30.518 29.762 0.063 0.000 1.525 18 H HN 0.551 nan 8.280 nan 0.000 0.505 19 T N 5.786 120.277 114.554 -0.106 0.000 2.851 19 T HA 0.113 4.463 4.350 0.000 0.000 0.298 19 T C 1.217 175.872 174.700 -0.074 0.000 0.977 19 T CA -0.115 61.932 62.100 -0.088 0.000 1.126 19 T CB 0.762 69.574 68.868 -0.094 0.000 0.916 19 T HN 0.577 nan 8.240 nan 0.000 0.529 20 L N 2.201 123.355 121.223 -0.115 0.000 2.653 20 L HA 0.262 4.602 4.340 0.000 0.000 0.230 20 L C 0.776 177.591 176.870 -0.092 0.000 1.055 20 L CA -0.311 54.417 54.840 -0.187 0.000 0.880 20 L CB -0.042 41.675 42.059 -0.571 0.000 1.195 20 L HN 0.520 nan 8.230 nan 0.000 0.492 21 N N 2.305 120.976 118.700 -0.050 0.000 2.702 21 N HA -0.226 4.514 4.740 0.000 0.000 0.255 21 N C -0.650 174.887 175.510 0.044 0.000 0.983 21 N CA 1.271 54.322 53.050 0.001 0.000 0.768 21 N CB -1.021 37.464 38.487 -0.004 0.000 0.918 21 N HN 0.434 nan 8.380 nan 0.000 0.540 22 D N -0.618 119.839 120.400 0.094 0.000 2.706 22 D HA 0.183 4.823 4.640 0.000 0.000 0.225 22 D C -0.616 175.892 176.300 0.347 0.000 1.241 22 D CA -0.709 53.409 54.000 0.197 0.000 0.784 22 D CB 1.136 42.074 40.800 0.230 0.000 1.521 22 D HN 0.189 nan 8.370 nan 0.000 0.461 23 K N 1.685 122.255 120.400 0.284 0.000 2.149 23 K HA 0.368 4.688 4.320 0.000 0.000 0.245 23 K C 0.083 176.852 176.600 0.282 0.000 1.024 23 K CA -0.459 55.982 56.287 0.258 0.000 0.899 23 K CB 0.671 33.249 32.500 0.129 0.000 1.038 23 K HN 0.410 nan 8.250 nan 0.000 0.496 24 I N 2.113 122.737 120.570 0.090 0.000 2.496 24 I HA -0.025 4.145 4.170 0.000 0.000 0.285 24 I C 0.925 177.099 176.117 0.096 0.000 1.080 24 I CA -0.277 60.888 61.300 -0.225 0.000 1.404 24 I CB 0.357 38.303 38.000 -0.090 0.000 1.403 24 I HN 0.679 nan 8.210 nan 0.000 0.539 25 F N 5.374 125.244 119.950 -0.134 0.000 2.219 25 F HA 0.018 4.545 4.527 -0.000 0.000 0.294 25 F C 1.214 177.072 175.800 0.096 0.000 1.086 25 F CA 0.503 58.528 58.000 0.042 0.000 1.330 25 F CB 0.300 39.314 39.000 0.023 0.000 1.047 25 F HN 0.502 nan 8.300 nan 0.000 0.495 26 S N -1.217 114.408 115.700 -0.125 0.000 2.546 26 S HA 0.420 4.890 4.470 0.000 0.000 0.274 26 S C -1.570 172.763 174.600 -0.445 0.000 1.121 26 S CA -0.590 57.389 58.200 -0.369 0.000 0.887 26 S CB 1.537 64.609 63.200 -0.215 0.000 1.094 26 S HN 0.254 nan 8.310 nan 0.000 0.474 27 Y N 1.312 121.114 120.300 -0.830 0.000 2.350 27 Y HA 0.645 5.195 4.550 -0.000 0.000 0.338 27 Y C -0.912 174.779 175.900 -0.348 0.000 0.961 27 Y CA -0.176 57.571 58.100 -0.588 0.000 1.100 27 Y CB 2.160 40.164 38.460 -0.760 0.000 1.179 27 Y HN 0.841 nan 8.280 nan 0.000 0.454 28 T N 6.536 120.645 114.554 -0.741 0.000 2.841 28 T HA 0.291 4.641 4.350 0.000 0.000 0.285 28 T C -1.389 172.914 174.700 -0.663 0.000 0.991 28 T CA -0.729 61.064 62.100 -0.513 0.000 0.966 28 T CB 1.185 69.881 68.868 -0.288 0.000 0.962 28 T HN 0.707 nan 8.240 nan 0.000 0.438 29 E N 1.884 121.831 120.200 -0.423 0.000 2.266 29 E HA 0.616 4.966 4.350 0.000 0.000 0.268 29 E C -1.295 175.234 176.600 -0.117 0.000 0.879 29 E CA -0.643 55.595 56.400 -0.271 0.000 0.762 29 E CB 1.571 31.219 29.700 -0.087 0.000 1.199 29 E HN 0.524 nan 8.360 nan 0.000 0.422 30 S N 3.539 119.189 115.700 -0.083 0.000 2.557 30 S HA 0.325 4.795 4.470 0.000 0.000 0.291 30 S C -0.160 174.426 174.600 -0.022 0.000 1.116 30 S CA -0.737 57.434 58.200 -0.047 0.000 0.992 30 S CB 0.881 64.050 63.200 -0.052 0.000 1.028 30 S HN 0.538 nan 8.310 nan 0.000 0.484 31 L N 3.171 124.387 121.223 -0.012 0.000 2.728 31 L HA 0.715 5.055 4.340 0.000 0.000 0.238 31 L C 0.814 177.681 176.870 -0.005 0.000 1.143 31 L CA -0.233 54.605 54.840 -0.003 0.000 0.937 31 L CB -0.637 41.424 42.059 0.003 0.000 1.225 31 L HN 0.600 nan 8.230 nan 0.000 0.507 32 A N 0.989 123.803 122.820 -0.009 0.000 2.540 32 A HA 0.481 4.801 4.320 0.000 0.000 0.239 32 A C 1.055 178.636 177.584 -0.006 0.000 1.061 32 A CA 0.334 52.366 52.037 -0.008 0.000 0.758 32 A CB -0.509 18.484 19.000 -0.012 0.000 0.991 32 A HN 0.502 nan 8.150 nan 0.000 0.502 33 G N 1.455 110.252 108.800 -0.004 0.000 2.305 33 G HA2 0.385 4.345 3.960 0.000 0.000 0.243 33 G HA3 0.385 4.345 3.960 0.000 0.000 0.243 33 G C 0.575 175.473 174.900 -0.003 0.000 1.288 33 G CA 0.126 45.224 45.100 -0.002 0.000 0.901 33 G HN 0.963 nan 8.290 nan 0.000 0.516 34 K N 0.586 120.985 120.400 -0.002 0.000 3.529 34 K HA -0.157 4.163 4.320 0.000 0.000 0.313 34 K C 0.676 177.274 176.600 -0.003 0.000 1.316 34 K CA 1.176 57.462 56.287 -0.002 0.000 0.988 34 K CB -0.922 31.575 32.500 -0.005 0.000 1.252 34 K HN 0.615 nan 8.250 nan 0.000 0.438 35 R N 0.897 121.394 120.500 -0.005 0.000 2.734 35 R HA 0.135 4.475 4.340 0.000 0.000 0.395 35 R C -0.704 175.591 176.300 -0.009 0.000 1.096 35 R CA -0.244 55.851 56.100 -0.008 0.000 1.071 35 R CB 0.406 30.698 30.300 -0.014 0.000 1.348 35 R HN 0.172 nan 8.270 nan 0.000 0.600 36 E N 2.492 122.691 120.200 -0.001 0.000 1.814 36 E HA 0.164 4.514 4.350 0.000 0.000 0.264 36 E C 0.587 177.188 176.600 0.003 0.000 1.179 36 E CA 0.156 56.556 56.400 0.001 0.000 0.972 36 E CB 0.299 30.004 29.700 0.008 0.000 1.077 36 E HN 0.297 nan 8.360 nan 0.000 0.417 37 M N -0.766 118.826 119.600 -0.013 0.000 2.924 37 M HA 0.862 5.342 4.480 0.000 0.000 0.271 37 M C -1.514 174.750 176.300 -0.059 0.000 1.280 37 M CA -1.276 54.015 55.300 -0.015 0.000 0.813 37 M CB 1.744 34.338 32.600 -0.010 0.000 1.658 37 M HN 0.126 nan 8.290 nan 0.000 0.467 38 A N 1.112 123.892 122.820 -0.067 0.000 2.413 38 A HA 0.938 5.258 4.320 0.000 0.000 0.307 38 A C -1.342 176.159 177.584 -0.139 0.000 1.087 38 A CA -0.815 51.113 52.037 -0.183 0.000 0.750 38 A CB 1.555 20.461 19.000 -0.156 0.000 1.296 38 A HN 0.824 nan 8.150 nan 0.000 0.423 39 I N 2.260 122.692 120.570 -0.229 0.000 2.512 39 I HA 0.379 4.549 4.170 0.000 0.000 0.287 39 I C -0.763 175.264 176.117 -0.150 0.000 1.069 39 I CA -0.363 60.864 61.300 -0.122 0.000 1.056 39 I CB 1.794 39.728 38.000 -0.109 0.000 1.229 39 I HN 0.688 nan 8.210 nan 0.000 0.429 40 I N 2.834 123.395 120.570 -0.014 0.000 2.562 40 I HA 0.805 4.975 4.170 0.000 0.000 0.301 40 I C 0.177 176.318 176.117 0.039 0.000 1.003 40 I CA -0.271 61.017 61.300 -0.021 0.000 1.127 40 I CB 2.042 40.059 38.000 0.029 0.000 1.304 40 I HN 0.571 nan 8.210 nan 0.000 0.446 41 T N 1.000 115.531 114.554 -0.037 0.000 2.910 41 T HA 0.733 5.083 4.350 0.000 0.000 0.287 41 T C -0.704 173.947 174.700 -0.081 0.000 1.050 41 T CA -0.519 61.620 62.100 0.066 0.000 1.011 41 T CB 1.651 70.584 68.868 0.108 0.000 1.195 41 T HN 0.472 nan 8.240 nan 0.000 0.540 42 F N -1.022 119.040 119.950 0.186 0.000 2.654 42 F HA 0.691 5.218 4.527 0.000 0.000 0.334 42 F C 1.916 177.718 175.800 0.003 0.000 1.078 42 F CA -0.841 57.274 58.000 0.192 0.000 0.986 42 F CB 0.851 39.962 39.000 0.184 0.000 1.362 42 F HN 0.793 nan 8.300 nan 0.000 0.498 43 K N 0.144 120.620 120.400 0.127 0.000 2.152 43 K HA -0.170 4.150 4.320 0.000 0.000 0.206 43 K C 1.036 177.543 176.600 -0.156 0.000 1.048 43 K CA 2.012 58.161 56.287 -0.230 0.000 0.933 43 K CB -1.381 31.072 32.500 -0.078 0.000 0.721 43 K HN 0.704 nan 8.250 nan 0.000 0.447 44 N N -1.114 117.591 118.700 0.008 0.000 2.521 44 N HA 0.148 4.888 4.740 0.000 0.000 0.188 44 N C 1.300 176.802 175.510 -0.013 0.000 1.146 44 N CA 1.129 54.179 53.050 0.001 0.000 0.893 44 N CB 0.274 38.788 38.487 0.045 0.000 0.975 44 N HN 0.717 nan 8.380 nan 0.000 0.451 45 G N -1.485 107.304 108.800 -0.020 0.000 2.213 45 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 45 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 45 G C 0.226 175.096 174.900 -0.050 0.000 0.992 45 G CA 0.039 45.112 45.100 -0.044 0.000 0.632 45 G HN 0.788 nan 8.290 nan 0.000 0.511 46 A N 0.453 123.266 122.820 -0.011 0.000 2.511 46 A HA 0.606 4.926 4.320 0.000 0.000 0.242 46 A C 0.552 177.945 177.584 -0.318 0.000 1.069 46 A CA 1.566 53.486 52.037 -0.196 0.000 0.763 46 A CB 0.273 19.217 19.000 -0.092 0.000 1.001 46 A HN 0.899 nan 8.150 nan 0.000 0.498 47 T N 2.391 116.472 114.554 -0.788 0.000 2.848 47 T HA 0.670 5.020 4.350 0.000 0.000 0.285 47 T C -0.938 173.141 174.700 -1.036 0.000 0.995 47 T CA 0.004 61.730 62.100 -0.622 0.000 0.970 47 T CB 0.605 69.281 68.868 -0.320 0.000 0.976 47 T HN 0.412 nan 8.240 nan 0.000 0.441 48 F N 1.169 121.146 119.950 0.045 0.000 2.613 48 F HA 0.636 5.163 4.527 0.000 0.000 0.314 48 F C 0.031 175.864 175.800 0.054 0.000 1.075 48 F CA -1.258 56.782 58.000 0.067 0.000 0.945 48 F CB 1.943 41.005 39.000 0.104 0.000 1.310 48 F HN 0.494 nan 8.300 nan 0.000 0.467 49 Q N -0.216 119.739 119.800 0.259 0.000 2.458 49 Q HA 0.852 5.192 4.340 0.000 0.000 0.282 49 Q C -1.935 174.167 176.000 0.170 0.000 1.106 49 Q CA -1.227 54.668 55.803 0.153 0.000 0.814 49 Q CB 2.572 31.373 28.738 0.105 0.000 1.425 49 Q HN 0.424 nan 8.270 nan 0.000 0.437 50 V N 1.750 121.732 119.914 0.113 0.000 2.347 50 V HA 0.198 4.318 4.120 0.000 0.000 0.280 50 V C -0.056 176.094 176.094 0.094 0.000 1.021 50 V CA -0.614 61.755 62.300 0.114 0.000 0.847 50 V CB 0.979 32.851 31.823 0.081 0.000 0.990 50 V HN 0.754 nan 8.190 nan 0.000 0.444 51 E N 2.410 122.684 120.200 0.123 0.000 2.459 51 E HA 0.078 4.429 4.350 0.000 0.000 0.264 51 E C -0.298 176.359 176.600 0.095 0.000 1.055 51 E CA -0.206 56.262 56.400 0.114 0.000 0.957 51 E CB 0.884 30.680 29.700 0.161 0.000 0.952 51 E HN 0.457 nan 8.360 nan 0.000 0.448 52 V N 4.506 124.469 119.914 0.081 0.000 2.599 52 V HA 0.007 4.127 4.120 0.000 0.000 0.300 52 V C -2.007 174.172 176.094 0.142 0.000 1.034 52 V CA -1.145 61.197 62.300 0.071 0.000 1.115 52 V CB 0.315 32.161 31.823 0.038 0.000 0.934 52 V HN 0.595 nan 8.190 nan 0.000 0.485 53 P HA 0.215 nan 4.420 nan 0.000 0.261 53 P C 0.253 177.644 177.300 0.151 0.000 1.203 53 P CA 0.682 63.903 63.100 0.203 0.000 0.767 53 P CB 0.418 32.173 31.700 0.091 0.000 0.785 54 G N 1.134 110.008 108.800 0.123 0.000 3.135 54 G HA2 0.360 4.320 3.960 0.000 0.000 0.278 54 G HA3 0.360 4.320 3.960 0.000 0.000 0.278 54 G C 0.810 175.641 174.900 -0.115 0.000 1.302 54 G CA -0.206 44.864 45.100 -0.049 0.000 0.880 54 G HN 0.305 nan 8.290 nan 0.000 0.574 55 S N -0.422 115.197 115.700 -0.135 0.000 2.481 55 S HA -0.142 4.328 4.470 0.000 0.000 0.231 55 S C 1.957 176.449 174.600 -0.179 0.000 0.996 55 S CA 1.563 59.693 58.200 -0.116 0.000 0.942 55 S CB -0.198 62.953 63.200 -0.083 0.000 0.768 55 S HN 0.703 nan 8.310 nan 0.000 0.520 56 Q N 1.242 120.837 119.800 -0.341 0.000 2.291 56 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 56 Q C -0.153 175.630 176.000 -0.361 0.000 0.970 56 Q CA 0.978 56.536 55.803 -0.408 0.000 0.876 56 Q CB -0.671 27.727 28.738 -0.565 0.000 0.935 56 Q HN 0.802 nan 8.270 nan 0.000 0.455 57 H N 0.779 119.799 119.070 -0.084 0.000 2.525 57 H HA 0.527 5.083 4.556 -0.000 0.000 0.340 57 H C 0.200 175.515 175.328 -0.021 0.000 1.168 57 H CA -0.998 55.016 56.048 -0.057 0.000 1.247 57 H CB 1.313 31.045 29.762 -0.050 0.000 1.568 57 H HN 0.176 nan 8.280 nan 0.000 0.536 58 I N -1.696 118.955 120.570 0.136 0.000 3.062 58 I HA 0.203 4.373 4.170 0.000 0.000 0.318 58 I C 1.128 177.289 176.117 0.073 0.000 1.026 58 I CA -0.766 60.583 61.300 0.081 0.000 1.096 58 I CB 0.926 38.968 38.000 0.069 0.000 1.348 58 I HN 0.556 nan 8.210 nan 0.000 0.543 59 D N 1.346 121.776 120.400 0.050 0.000 2.092 59 D HA -0.205 4.435 4.640 0.000 0.000 0.193 59 D C 2.117 178.438 176.300 0.034 0.000 0.994 59 D CA 2.401 56.424 54.000 0.039 0.000 0.828 59 D CB 0.104 40.921 40.800 0.029 0.000 0.963 59 D HN 0.771 nan 8.370 nan 0.000 0.450 60 S N -0.088 115.634 115.700 0.036 0.000 2.419 60 S HA -0.171 4.299 4.470 0.000 0.000 0.233 60 S C 1.927 176.542 174.600 0.026 0.000 1.016 60 S CA 0.762 58.980 58.200 0.031 0.000 0.974 60 S CB -0.393 62.828 63.200 0.036 0.000 0.786 60 S HN 0.356 nan 8.310 nan 0.000 0.492 61 Q N 1.195 121.012 119.800 0.029 0.000 2.167 61 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 61 Q C 2.764 178.736 176.000 -0.046 0.000 0.970 61 Q CA 1.636 57.437 55.803 -0.003 0.000 0.855 61 Q CB -0.614 28.124 28.738 0.001 0.000 0.911 61 Q HN 0.876 nan 8.270 nan 0.000 0.438 62 K N 1.460 121.846 120.400 -0.023 0.000 2.020 62 K HA -0.248 4.072 4.320 0.000 0.000 0.212 62 K C 2.166 178.754 176.600 -0.019 0.000 1.050 62 K CA 2.236 58.508 56.287 -0.025 0.000 0.929 62 K CB -1.599 30.905 32.500 0.007 0.000 0.714 62 K HN 0.362 nan 8.250 nan 0.000 0.443 63 K N 0.383 120.781 120.400 -0.004 0.000 2.063 63 K HA 0.213 4.533 4.320 0.000 0.000 0.208 63 K C 2.660 179.258 176.600 -0.003 0.000 1.048 63 K CA 2.009 58.296 56.287 0.000 0.000 0.928 63 K CB -1.264 31.240 32.500 0.006 0.000 0.713 63 K HN 0.898 nan 8.250 nan 0.000 0.442 64 A N 0.339 123.154 122.820 -0.008 0.000 2.014 64 A HA 0.142 4.462 4.320 0.000 0.000 0.218 64 A C 2.394 179.970 177.584 -0.014 0.000 1.163 64 A CA 1.264 53.297 52.037 -0.006 0.000 0.652 64 A CB -0.273 18.727 19.000 -0.000 0.000 0.808 64 A HN 0.503 nan 8.150 nan 0.000 0.449 65 I N -0.328 120.218 120.570 -0.040 0.000 2.252 65 I HA -0.185 3.986 4.170 0.000 0.000 0.245 65 I C 2.322 178.435 176.117 -0.007 0.000 1.102 65 I CA 1.089 62.362 61.300 -0.045 0.000 1.385 65 I CB -0.187 37.748 38.000 -0.109 0.000 1.064 65 I HN 0.251 nan 8.210 nan 0.000 0.414 66 E N 0.514 120.712 120.200 -0.003 0.000 2.106 66 E HA -0.234 4.116 4.350 0.000 0.000 0.192 66 E C 2.124 178.735 176.600 0.019 0.000 0.984 66 E CA 0.876 57.283 56.400 0.013 0.000 0.806 66 E CB -0.382 29.324 29.700 0.010 0.000 0.750 66 E HN 0.449 nan 8.360 nan 0.000 0.458 67 R N 0.408 120.915 120.500 0.012 0.000 2.081 67 R HA -0.139 4.202 4.340 0.000 0.000 0.235 67 R C 2.276 178.589 176.300 0.022 0.000 1.131 67 R CA 1.740 57.848 56.100 0.014 0.000 0.960 67 R CB -0.200 30.106 30.300 0.009 0.000 0.856 67 R HN 0.067 nan 8.270 nan 0.000 0.436 68 M N 0.985 120.600 119.600 0.025 0.000 2.200 68 M HA -0.042 4.438 4.480 0.000 0.000 0.265 68 M C 1.589 177.926 176.300 0.062 0.000 1.066 68 M CA 1.743 57.065 55.300 0.036 0.000 1.127 68 M CB 0.092 32.712 32.600 0.034 0.000 1.379 68 M HN 0.030 nan 8.290 nan 0.000 0.420 69 K N -0.024 120.417 120.400 0.069 0.000 2.097 69 K HA -0.139 4.181 4.320 0.000 0.000 0.205 69 K C 1.562 178.223 176.600 0.101 0.000 1.050 69 K CA 1.441 57.797 56.287 0.114 0.000 0.938 69 K CB -0.306 32.257 32.500 0.106 0.000 0.718 69 K HN 0.396 nan 8.250 nan 0.000 0.442 70 D N 0.227 120.659 120.400 0.053 0.000 2.123 70 D HA -0.133 4.508 4.640 0.000 0.000 0.196 70 D C 1.846 178.152 176.300 0.010 0.000 0.992 70 D CA 1.392 55.404 54.000 0.021 0.000 0.833 70 D CB -0.378 40.429 40.800 0.013 0.000 0.954 70 D HN 0.138 nan 8.370 nan 0.000 0.455 71 T N 1.463 116.032 114.554 0.026 0.000 2.708 71 T HA -0.063 4.287 4.350 0.000 0.000 0.266 71 T C 2.225 176.946 174.700 0.035 0.000 1.037 71 T CA 0.542 62.657 62.100 0.024 0.000 1.146 71 T CB -0.251 68.634 68.868 0.029 0.000 0.865 71 T HN 0.127 nan 8.240 nan 0.000 0.435 72 L N 0.388 121.654 121.223 0.072 0.000 2.083 72 L HA -0.052 4.288 4.340 0.000 0.000 0.209 72 L C 2.840 179.728 176.870 0.030 0.000 1.083 72 L CA 1.259 56.169 54.840 0.117 0.000 0.752 72 L CB -0.510 41.683 42.059 0.223 0.000 0.899 72 L HN 0.179 nan 8.230 nan 0.000 0.433 73 R N 0.710 121.136 120.500 -0.124 0.000 2.066 73 R HA -0.160 4.180 4.340 0.000 0.000 0.232 73 R C 2.375 178.573 176.300 -0.171 0.000 1.131 73 R CA 1.460 57.309 56.100 -0.418 0.000 0.955 73 R CB -0.208 29.839 30.300 -0.422 0.000 0.851 73 R HN 0.269 nan 8.270 nan 0.000 0.432 74 I N 0.553 121.069 120.570 -0.090 0.000 2.394 74 I HA -0.172 3.998 4.170 0.000 0.000 0.251 74 I C 2.088 178.183 176.117 -0.037 0.000 1.136 74 I CA 1.370 62.635 61.300 -0.058 0.000 1.425 74 I CB -0.078 37.898 38.000 -0.039 0.000 1.079 74 I HN 0.301 nan 8.210 nan 0.000 0.425 75 A N 0.139 122.957 122.820 -0.003 0.000 1.902 75 A HA -0.301 4.019 4.320 0.000 0.000 0.217 75 A C 2.243 179.842 177.584 0.025 0.000 1.181 75 A CA 1.863 53.915 52.037 0.024 0.000 0.623 75 A CB -1.179 17.859 19.000 0.064 0.000 0.818 75 A HN 0.646 nan 8.150 nan 0.000 0.443 76 Y N 0.329 120.578 120.300 -0.084 0.000 2.145 76 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 76 Y C 1.844 177.687 175.900 -0.096 0.000 1.145 76 Y CA 1.847 59.890 58.100 -0.095 0.000 1.148 76 Y CB -0.271 38.108 38.460 -0.136 0.000 0.981 76 Y HN 0.186 nan 8.280 nan 0.000 0.507 77 L N -0.332 120.736 121.223 -0.258 0.000 2.418 77 L HA -0.051 4.289 4.340 0.000 0.000 0.218 77 L C 1.999 178.737 176.870 -0.220 0.000 1.125 77 L CA 1.367 56.025 54.840 -0.302 0.000 0.835 77 L CB -0.515 41.463 42.059 -0.135 0.000 0.953 77 L HN 0.375 nan 8.230 nan 0.000 0.454 78 T N -4.620 109.841 114.554 -0.155 0.000 3.086 78 T HA 0.068 4.418 4.350 0.000 0.000 0.250 78 T C 0.654 175.290 174.700 -0.105 0.000 1.074 78 T CA -0.231 61.805 62.100 -0.107 0.000 0.988 78 T CB 0.003 68.834 68.868 -0.062 0.000 0.988 78 T HN 0.350 nan 8.240 nan 0.000 0.530 79 E N 0.367 120.476 120.200 -0.151 0.000 2.586 79 E HA -0.187 4.163 4.350 0.000 0.000 0.259 79 E C 0.283 176.865 176.600 -0.031 0.000 1.107 79 E CA 0.080 56.414 56.400 -0.110 0.000 0.754 79 E CB -2.157 27.480 29.700 -0.104 0.000 1.335 79 E HN 0.850 nan 8.360 nan 0.000 0.411 80 A N 1.128 123.940 122.820 -0.013 0.000 2.462 80 A HA 0.212 4.532 4.320 0.000 0.000 0.243 80 A C 0.325 177.946 177.584 0.062 0.000 1.076 80 A CA 0.055 52.104 52.037 0.020 0.000 0.773 80 A CB 0.823 19.834 19.000 0.020 0.000 1.010 80 A HN 0.082 nan 8.150 nan 0.000 0.493 81 K N 2.441 122.879 120.400 0.063 0.000 2.383 81 K HA 0.341 4.661 4.320 0.000 0.000 0.286 81 K C -0.342 176.317 176.600 0.099 0.000 1.051 81 K CA -0.149 56.193 56.287 0.091 0.000 0.974 81 K CB 0.173 32.711 32.500 0.063 0.000 0.968 81 K HN 0.582 nan 8.250 nan 0.000 0.475 82 V N 5.441 125.451 119.914 0.160 0.000 2.488 82 V HA 0.132 4.252 4.120 0.000 0.000 0.277 82 V C 1.713 177.836 176.094 0.048 0.000 1.046 82 V CA 0.058 62.436 62.300 0.131 0.000 0.986 82 V CB 1.224 33.201 31.823 0.256 0.000 0.989 82 V HN 1.016 nan 8.190 nan 0.000 0.475 83 E N 4.455 124.661 120.200 0.011 0.000 2.011 83 E HA 0.050 4.400 4.350 0.000 0.000 0.191 83 E C 0.257 176.824 176.600 -0.054 0.000 0.980 83 E CA 0.848 57.237 56.400 -0.018 0.000 0.814 83 E CB 0.387 30.078 29.700 -0.014 0.000 0.775 83 E HN 0.646 nan 8.360 nan 0.000 0.454 84 K N 0.027 120.389 120.400 -0.063 0.000 2.508 84 K HA 0.480 4.800 4.320 0.000 0.000 0.260 84 K C -1.128 175.397 176.600 -0.126 0.000 0.949 84 K CA -0.574 55.658 56.287 -0.092 0.000 0.834 84 K CB 2.204 34.662 32.500 -0.070 0.000 1.365 84 K HN 0.023 nan 8.250 nan 0.000 0.437 85 L N 1.074 122.189 121.223 -0.181 0.000 2.346 85 L HA 0.474 4.814 4.340 0.000 0.000 0.274 85 L C -0.513 176.255 176.870 -0.169 0.000 1.007 85 L CA -1.090 53.614 54.840 -0.227 0.000 0.818 85 L CB 1.910 43.694 42.059 -0.458 0.000 1.284 85 L HN 0.684 nan 8.230 nan 0.000 0.424 86 c N 4.542 123.030 118.600 -0.185 0.000 2.369 86 c HA 0.771 5.341 4.570 0.000 0.000 0.358 86 c C 0.060 173.975 174.090 -0.291 0.000 1.274 86 c CA -0.383 55.816 56.329 -0.218 0.000 1.935 86 c CB 0.090 42.447 42.510 -0.255 0.000 2.431 86 c HN 0.623 nan 8.230 nan 0.000 0.545 87 V N 4.481 124.245 119.914 -0.250 0.000 2.925 87 V HA 0.633 4.753 4.120 0.000 0.000 0.311 87 V C -0.839 175.116 176.094 -0.232 0.000 1.104 87 V CA -0.904 61.285 62.300 -0.184 0.000 0.954 87 V CB 1.532 33.424 31.823 0.115 0.000 1.022 87 V HN 0.940 nan 8.190 nan 0.000 0.427 88 W N 4.015 125.303 121.300 -0.021 0.000 2.419 88 W HA 0.244 4.904 4.660 -0.000 0.000 0.312 88 W C 0.785 177.201 176.519 -0.171 0.000 1.323 88 W CA 0.106 57.419 57.345 -0.053 0.000 1.293 88 W CB 0.679 30.132 29.460 -0.011 0.000 1.324 88 W HN 1.045 nan 8.180 nan 0.000 0.512 89 N N 1.195 119.829 118.700 -0.109 0.000 2.461 89 N HA -0.179 4.561 4.740 0.000 0.000 0.188 89 N C 0.631 176.056 175.510 -0.141 0.000 1.134 89 N CA 0.416 53.175 53.050 -0.486 0.000 0.878 89 N CB -0.367 37.904 38.487 -0.360 0.000 0.972 89 N HN 0.285 nan 8.380 nan 0.000 0.456 90 N N 0.474 119.192 118.700 0.031 0.000 2.276 90 N HA -0.005 4.735 4.740 0.000 0.000 0.212 90 N C -0.728 174.827 175.510 0.074 0.000 1.127 90 N CA -0.089 52.999 53.050 0.062 0.000 0.834 90 N CB 0.224 38.748 38.487 0.062 0.000 1.014 90 N HN 0.083 nan 8.380 nan 0.000 0.491 91 K N -0.177 120.291 120.400 0.114 0.000 2.340 91 K HA 0.473 4.793 4.320 0.000 0.000 0.244 91 K C -0.781 175.932 176.600 0.188 0.000 0.973 91 K CA -0.486 55.874 56.287 0.121 0.000 0.828 91 K CB 1.296 33.863 32.500 0.111 0.000 1.226 91 K HN -0.088 nan 8.250 nan 0.000 0.437 92 T N 2.566 117.195 114.554 0.125 0.000 2.847 92 T HA 0.379 4.729 4.350 0.000 0.000 0.291 92 T C -2.277 172.456 174.700 0.054 0.000 0.998 92 T CA -1.292 60.866 62.100 0.097 0.000 0.967 92 T CB 1.313 70.214 68.868 0.056 0.000 0.954 92 T HN 0.361 nan 8.240 nan 0.000 0.441 93 P HA 0.244 nan 4.420 nan 0.000 0.275 93 P C -0.190 177.220 177.300 0.184 0.000 1.266 93 P CA -0.628 62.486 63.100 0.023 0.000 0.793 93 P CB 0.382 32.050 31.700 -0.052 0.000 1.074 94 H N -0.825 118.280 119.070 0.059 0.000 2.928 94 H HA 0.321 4.877 4.556 0.000 0.000 0.338 94 H C 0.107 175.610 175.328 0.292 0.000 1.047 94 H CA -0.649 55.519 56.048 0.200 0.000 1.435 94 H CB 0.504 30.426 29.762 0.267 0.000 1.428 94 H HN 0.449 nan 8.280 nan 0.000 0.590 95 A N 4.660 127.736 122.820 0.428 0.000 2.276 95 A HA 0.301 4.621 4.320 0.000 0.000 0.316 95 A C 0.119 177.944 177.584 0.401 0.000 1.229 95 A CA -0.702 51.586 52.037 0.417 0.000 0.851 95 A CB 0.168 19.428 19.000 0.434 0.000 1.165 95 A HN 0.692 nan 8.150 nan 0.000 0.513 96 I N 2.759 123.492 120.570 0.270 0.000 2.581 96 I HA 0.044 4.214 4.170 0.000 0.000 0.285 96 I C 1.414 177.547 176.117 0.027 0.000 1.129 96 I CA 0.270 61.619 61.300 0.083 0.000 1.397 96 I CB 1.173 39.212 38.000 0.066 0.000 1.399 96 I HN 0.800 nan 8.210 nan 0.000 0.537 97 A N 5.563 128.154 122.820 -0.381 0.000 2.044 97 A HA 0.658 4.978 4.320 0.000 0.000 0.213 97 A C 0.913 178.291 177.584 -0.344 0.000 1.169 97 A CA 0.910 52.531 52.037 -0.692 0.000 0.724 97 A CB 0.183 18.224 19.000 -1.597 0.000 0.840 97 A HN 0.759 nan 8.150 nan 0.000 0.463 98 A N -1.343 121.322 122.820 -0.258 0.000 2.586 98 A HA 0.689 5.009 4.320 0.000 0.000 0.290 98 A C -1.382 176.130 177.584 -0.121 0.000 1.086 98 A CA -0.180 51.762 52.037 -0.158 0.000 0.665 98 A CB 0.549 19.454 19.000 -0.158 0.000 1.279 98 A HN 0.773 nan 8.150 nan 0.000 0.423 99 I N 0.638 121.162 120.570 -0.077 0.000 2.692 99 I HA 0.625 4.795 4.170 0.000 0.000 0.293 99 I C -0.582 175.512 176.117 -0.038 0.000 1.200 99 I CA -0.244 61.021 61.300 -0.058 0.000 1.036 99 I CB 2.279 40.264 38.000 -0.026 0.000 1.258 99 I HN 0.934 nan 8.210 nan 0.000 0.421 100 S N 7.063 122.741 115.700 -0.036 0.000 2.532 100 S HA 0.784 5.254 4.470 0.000 0.000 0.301 100 S C -0.744 173.853 174.600 -0.006 0.000 1.083 100 S CA -0.886 57.301 58.200 -0.021 0.000 1.025 100 S CB 2.066 65.251 63.200 -0.026 0.000 1.056 100 S HN 0.630 nan 8.310 nan 0.000 0.494 101 M N 1.858 121.459 119.600 0.003 0.000 2.395 101 M HA 0.793 5.273 4.480 0.000 0.000 0.307 101 M C -0.560 175.745 176.300 0.008 0.000 1.091 101 M CA -0.428 54.880 55.300 0.014 0.000 0.919 101 M CB 2.343 34.956 32.600 0.021 0.000 1.662 101 M HN 1.070 nan 8.290 nan 0.000 0.440 102 A N 1.578 124.405 122.820 0.011 0.000 2.586 102 A HA 0.847 5.167 4.320 0.000 0.000 0.291 102 A C -0.389 177.202 177.584 0.011 0.000 1.062 102 A CA 0.067 52.108 52.037 0.007 0.000 0.666 102 A CB 0.429 19.430 19.000 0.001 0.000 1.281 102 A HN 1.554 nan 8.150 nan 0.000 0.421 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 nan 38.487 nan 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667