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 3k7r_1_F DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.590 177.584 0.010 0.000 0.000 2 A CA 0.000 52.041 52.037 0.006 0.000 0.000 2 A CB 0.000 19.002 19.000 0.004 0.000 0.000 3 E N 1.062 121.271 120.200 0.014 0.000 2.289 3 E HA 0.486 4.834 4.350 -0.002 0.000 0.278 3 E C -0.923 175.688 176.600 0.018 0.000 1.032 3 E CA -0.319 56.092 56.400 0.017 0.000 0.854 3 E CB 0.450 30.162 29.700 0.020 0.000 1.046 3 E HN 0.444 nan 8.360 nan 0.000 0.409 4 I N 4.884 125.466 120.570 0.020 0.000 2.315 4 I HA 0.194 4.362 4.170 -0.002 0.000 0.291 4 I C 0.016 176.137 176.117 0.007 0.000 1.006 4 I CA -0.444 60.870 61.300 0.023 0.000 1.265 4 I CB 1.093 39.121 38.000 0.045 0.000 1.387 4 I HN 0.362 nan 8.210 nan 0.000 0.475 5 K N 4.407 124.763 120.400 -0.073 0.000 2.118 5 K HA 0.393 4.711 4.320 -0.002 0.000 0.254 5 K C -0.581 175.802 176.600 -0.362 0.000 0.961 5 K CA -0.640 55.528 56.287 -0.199 0.000 0.876 5 K CB 1.234 33.572 32.500 -0.271 0.000 1.077 5 K HN 0.520 nan 8.250 nan 0.000 0.440 6 H N 2.372 121.134 119.070 -0.513 0.000 2.587 6 H HA 0.267 4.822 4.556 -0.003 0.000 0.325 6 H C -1.260 173.743 175.328 -0.541 0.000 1.012 6 H CA -0.873 54.784 56.048 -0.651 0.000 1.213 6 H CB 0.510 29.981 29.762 -0.486 0.000 1.431 6 H HN 0.460 nan 8.280 nan 0.000 0.492 7 Y N 2.408 122.664 120.300 -0.073 0.000 2.446 7 Y HA 0.243 4.792 4.550 -0.001 0.000 0.338 7 Y C -0.001 175.722 175.900 -0.294 0.000 1.055 7 Y CA -1.028 56.947 58.100 -0.209 0.000 1.101 7 Y CB 1.617 40.011 38.460 -0.110 0.000 1.221 7 Y HN 0.595 nan 8.280 nan 0.000 0.460 8 Q N 2.239 121.862 119.800 -0.294 0.000 2.330 8 Q HA 0.577 4.915 4.340 -0.002 0.000 0.269 8 Q C -2.140 173.625 176.000 -0.392 0.000 1.022 8 Q CA -0.585 55.087 55.803 -0.219 0.000 0.796 8 Q CB 1.144 29.788 28.738 -0.157 0.000 1.271 8 Q HN 0.664 nan 8.270 nan 0.000 0.450 9 F N 2.271 122.248 119.950 0.045 0.000 2.482 9 F HA 0.331 4.857 4.527 -0.002 0.000 0.331 9 F C 0.276 176.088 175.800 0.020 0.000 1.115 9 F CA -1.003 57.009 58.000 0.020 0.000 0.955 9 F CB 1.437 40.421 39.000 -0.027 0.000 1.136 9 F HN 0.478 nan 8.300 nan 0.000 0.452 10 N N 2.935 121.730 118.700 0.158 0.000 2.415 10 N HA 0.346 5.085 4.740 -0.002 0.000 0.246 10 N C -1.453 174.119 175.510 0.104 0.000 1.078 10 N CA 0.047 53.160 53.050 0.104 0.000 0.942 10 N CB 0.630 39.156 38.487 0.065 0.000 1.140 10 N HN 0.333 nan 8.380 nan 0.000 0.501 11 V N 3.691 123.656 119.914 0.086 0.000 2.540 11 V HA 0.275 4.393 4.120 -0.002 0.000 0.302 11 V C 0.059 176.173 176.094 0.033 0.000 1.035 11 V CA -1.043 61.290 62.300 0.055 0.000 0.873 11 V CB 1.902 33.749 31.823 0.040 0.000 0.992 11 V HN 0.313 nan 8.190 nan 0.000 0.428 12 V N 6.233 126.159 119.914 0.020 0.000 2.359 12 V HA 0.214 4.333 4.120 -0.002 0.000 0.248 12 V C 0.204 176.303 176.094 0.008 0.000 1.091 12 V CA 0.498 62.806 62.300 0.014 0.000 1.103 12 V CB -0.645 31.183 31.823 0.009 0.000 1.176 12 V HN 0.792 nan 8.190 nan 0.000 0.488 13 M N 3.782 123.389 119.600 0.012 0.000 2.181 13 M HA 0.362 4.840 4.480 -0.002 0.000 0.323 13 M C 0.667 176.973 176.300 0.010 0.000 1.004 13 M CA -0.215 55.091 55.300 0.009 0.000 0.941 13 M CB 2.007 34.615 32.600 0.013 0.000 1.579 13 M HN 0.461 nan 8.290 nan 0.000 0.427 14 T N 0.232 114.790 114.554 0.006 0.000 2.978 14 T HA 0.156 4.504 4.350 -0.002 0.000 0.248 14 T C 0.287 174.991 174.700 0.006 0.000 1.018 14 T CA 0.060 62.164 62.100 0.006 0.000 1.026 14 T CB 0.254 69.125 68.868 0.004 0.000 1.032 14 T HN 0.879 nan 8.240 nan 0.000 0.485 15 C N 0.332 119.635 119.300 0.004 0.000 3.259 15 C HA 0.810 5.268 4.460 -0.002 0.000 0.328 15 C C 2.221 177.213 174.990 0.005 0.000 1.425 15 C CA -0.171 58.849 59.018 0.004 0.000 1.465 15 C CB 1.013 28.754 27.740 0.002 0.000 1.890 15 C HN 0.237 nan 8.230 nan 0.000 0.450 16 S N 0.408 116.111 115.700 0.005 0.000 2.447 16 S HA 0.043 4.512 4.470 -0.002 0.000 0.233 16 S C 1.593 176.194 174.600 0.003 0.000 1.006 16 S CA 1.839 60.042 58.200 0.005 0.000 0.957 16 S CB -0.993 62.210 63.200 0.005 0.000 0.773 16 S HN 1.569 nan 8.310 nan 0.000 0.507 17 G N 0.483 109.284 108.800 0.001 0.000 2.403 17 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.216 17 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.216 17 G C 1.544 176.442 174.900 -0.004 0.000 1.154 17 G CA 0.885 45.984 45.100 -0.002 0.000 0.784 17 G HN 0.631 nan 8.290 nan 0.000 0.538 18 C N 1.415 120.714 119.300 -0.003 0.000 2.413 18 C HA -0.078 4.380 4.460 -0.002 0.000 0.277 18 C C 3.532 178.519 174.990 -0.004 0.000 1.228 18 C CA 1.711 60.727 59.018 -0.005 0.000 1.731 18 C CB -0.890 26.849 27.740 -0.002 0.000 2.042 18 C HN 0.584 nan 8.230 nan 0.000 0.468 19 S N 1.180 116.882 115.700 0.003 0.000 2.402 19 S HA -0.023 4.445 4.470 -0.002 0.000 0.229 19 S C 1.999 176.601 174.600 0.004 0.000 1.021 19 S CA 1.510 59.715 58.200 0.007 0.000 0.974 19 S CB -0.971 62.237 63.200 0.014 0.000 0.800 19 S HN 0.622 nan 8.310 nan 0.000 0.484 20 G N 1.702 110.504 108.800 0.002 0.000 2.440 20 G HA2 0.021 3.979 3.960 -0.002 0.000 0.218 20 G HA3 0.021 3.979 3.960 -0.002 0.000 0.218 20 G C 1.655 176.552 174.900 -0.005 0.000 1.154 20 G CA 0.831 45.932 45.100 0.001 0.000 0.767 20 G HN 0.781 nan 8.290 nan 0.000 0.552 21 A N -0.146 122.668 122.820 -0.010 0.000 1.969 21 A HA 0.191 4.509 4.320 -0.002 0.000 0.218 21 A C 2.564 180.133 177.584 -0.025 0.000 1.169 21 A CA 1.605 53.631 52.037 -0.018 0.000 0.635 21 A CB -0.356 18.631 19.000 -0.022 0.000 0.810 21 A HN 0.245 nan 8.150 nan 0.000 0.445 22 V N 0.531 120.432 119.914 -0.023 0.000 2.323 22 V HA -0.225 3.894 4.120 -0.002 0.000 0.244 22 V C 2.393 178.477 176.094 -0.017 0.000 1.041 22 V CA 2.147 64.428 62.300 -0.031 0.000 1.025 22 V CB -1.043 30.763 31.823 -0.027 0.000 0.656 22 V HN 0.720 nan 8.190 nan 0.000 0.451 23 N N 0.665 119.365 118.700 -0.001 0.000 2.037 23 N HA -0.271 4.468 4.740 -0.002 0.000 0.196 23 N C 1.884 177.397 175.510 0.005 0.000 1.034 23 N CA 2.107 55.163 53.050 0.009 0.000 0.861 23 N CB -0.289 38.206 38.487 0.013 0.000 1.039 23 N HN 0.377 nan 8.380 nan 0.000 0.427 24 K N -0.246 120.152 120.400 -0.002 0.000 2.074 24 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 24 K C 1.854 178.450 176.600 -0.007 0.000 1.048 24 K CA 1.792 58.077 56.287 -0.003 0.000 0.926 24 K CB -0.185 32.310 32.500 -0.008 0.000 0.713 24 K HN 0.309 nan 8.250 nan 0.000 0.444 25 V N -1.293 118.609 119.914 -0.020 0.000 2.591 25 V HA -0.110 4.009 4.120 -0.002 0.000 0.249 25 V C 1.973 178.059 176.094 -0.013 0.000 1.053 25 V CA 1.120 63.403 62.300 -0.029 0.000 1.068 25 V CB -0.472 31.314 31.823 -0.061 0.000 0.689 25 V HN 0.181 nan 8.190 nan 0.000 0.462 26 L N 1.617 122.837 121.223 -0.004 0.000 2.131 26 L HA -0.054 4.284 4.340 -0.002 0.000 0.206 26 L C 3.003 179.899 176.870 0.042 0.000 1.087 26 L CA 1.815 56.670 54.840 0.024 0.000 0.767 26 L CB -0.990 41.087 42.059 0.030 0.000 0.917 26 L HN 0.585 nan 8.230 nan 0.000 0.441 27 T N -3.031 111.541 114.554 0.030 0.000 2.962 27 T HA -0.173 4.175 4.350 -0.002 0.000 0.270 27 T C 1.730 176.449 174.700 0.032 0.000 1.088 27 T CA 0.806 62.925 62.100 0.032 0.000 1.127 27 T CB -0.220 68.662 68.868 0.023 0.000 0.883 27 T HN 0.184 nan 8.240 nan 0.000 0.493 28 K N 0.509 120.927 120.400 0.029 0.000 2.515 28 K HA 0.196 4.514 4.320 -0.002 0.000 0.196 28 K C 1.451 178.083 176.600 0.053 0.000 1.038 28 K CA 0.589 56.895 56.287 0.033 0.000 0.967 28 K CB -0.202 32.312 32.500 0.024 0.000 0.780 28 K HN 0.441 nan 8.250 nan 0.000 0.483 29 L N 0.723 121.986 121.223 0.068 0.000 2.640 29 L HA 0.106 4.444 4.340 -0.002 0.000 0.230 29 L C -0.063 176.849 176.870 0.071 0.000 1.123 29 L CA -0.145 54.752 54.840 0.095 0.000 0.900 29 L CB 0.042 42.187 42.059 0.145 0.000 1.146 29 L HN 0.112 nan 8.230 nan 0.000 0.484 30 E N 2.070 122.302 120.200 0.053 0.000 2.398 30 E HA 0.031 4.380 4.350 -0.002 0.000 0.263 30 E C -1.367 175.252 176.600 0.030 0.000 1.046 30 E CA -1.223 55.201 56.400 0.039 0.000 0.908 30 E CB 0.498 30.216 29.700 0.030 0.000 0.963 30 E HN 0.022 nan 8.360 nan 0.000 0.431 31 P HA -0.012 nan 4.420 nan 0.000 0.249 31 P C -0.078 177.236 177.300 0.024 0.000 1.229 31 P CA 0.422 63.534 63.100 0.020 0.000 0.788 31 P CB 0.407 32.114 31.700 0.011 0.000 1.072 32 D N 0.182 120.598 120.400 0.027 0.000 2.219 32 D HA -0.030 4.609 4.640 -0.002 0.000 0.205 32 D C 0.705 177.038 176.300 0.054 0.000 0.970 32 D CA 0.706 54.722 54.000 0.026 0.000 0.851 32 D CB 0.139 40.940 40.800 0.002 0.000 0.943 32 D HN 0.103 nan 8.370 nan 0.000 0.488 33 V N 1.766 121.723 119.914 0.073 0.000 2.406 33 V HA 0.061 4.180 4.120 -0.002 0.000 0.272 33 V C 1.316 177.452 176.094 0.071 0.000 1.043 33 V CA -0.010 62.346 62.300 0.093 0.000 0.915 33 V CB 1.634 33.524 31.823 0.112 0.000 0.988 33 V HN 0.116 nan 8.190 nan 0.000 0.466 34 S N 3.385 119.130 115.700 0.075 0.000 2.503 34 S HA 0.269 4.737 4.470 -0.002 0.000 0.215 34 S C 0.429 175.040 174.600 0.019 0.000 1.003 34 S CA -0.200 58.022 58.200 0.036 0.000 0.910 34 S CB 0.236 63.446 63.200 0.016 0.000 0.790 34 S HN 0.629 nan 8.310 nan 0.000 0.514 35 K N 0.253 120.697 120.400 0.073 0.000 2.570 35 K HA 0.574 4.893 4.320 -0.002 0.000 0.256 35 K C -2.291 174.422 176.600 0.188 0.000 0.939 35 K CA -0.458 55.860 56.287 0.051 0.000 0.833 35 K CB 1.429 33.831 32.500 -0.163 0.000 1.318 35 K HN 0.205 nan 8.250 nan 0.000 0.433 36 I N 3.344 123.992 120.570 0.130 0.000 2.418 36 I HA 0.343 4.511 4.170 -0.002 0.000 0.287 36 I C -1.073 175.121 176.117 0.129 0.000 1.008 36 I CA -0.712 60.677 61.300 0.149 0.000 1.104 36 I CB 1.899 39.958 38.000 0.098 0.000 1.264 36 I HN 0.474 nan 8.210 nan 0.000 0.438 37 D N 8.216 128.717 120.400 0.168 0.000 2.462 37 D HA 0.490 5.128 4.640 -0.002 0.000 0.245 37 D C -0.402 175.970 176.300 0.120 0.000 1.122 37 D CA -0.079 53.999 54.000 0.130 0.000 0.864 37 D CB 2.220 43.112 40.800 0.153 0.000 1.098 37 D HN 0.278 nan 8.370 nan 0.000 0.541 38 I N 1.123 121.745 120.570 0.086 0.000 2.378 38 I HA 0.180 4.349 4.170 -0.002 0.000 0.291 38 I C 0.249 176.403 176.117 0.062 0.000 0.992 38 I CA -0.564 60.781 61.300 0.076 0.000 1.154 38 I CB 1.761 39.796 38.000 0.058 0.000 1.315 38 I HN 0.112 nan 8.210 nan 0.000 0.448 39 S N 6.273 122.010 115.700 0.062 0.000 2.520 39 S HA 0.233 4.701 4.470 -0.002 0.000 0.324 39 S C 0.578 175.203 174.600 0.042 0.000 1.069 39 S CA -0.685 57.544 58.200 0.049 0.000 1.121 39 S CB 0.822 64.053 63.200 0.052 0.000 0.971 39 S HN 0.606 nan 8.310 nan 0.000 0.463 40 L N 5.678 126.921 121.223 0.033 0.000 2.046 40 L HA 0.056 4.395 4.340 -0.002 0.000 0.208 40 L C 1.890 178.775 176.870 0.025 0.000 1.077 40 L CA 2.136 56.992 54.840 0.027 0.000 0.747 40 L CB -0.680 41.391 42.059 0.020 0.000 0.896 40 L HN 0.680 nan 8.230 nan 0.000 0.432 41 E N -0.052 120.163 120.200 0.025 0.000 2.072 41 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 41 E C 2.063 178.677 176.600 0.025 0.000 0.985 41 E CA 1.482 57.895 56.400 0.022 0.000 0.801 41 E CB -0.197 29.516 29.700 0.020 0.000 0.750 41 E HN 0.481 nan 8.360 nan 0.000 0.452 42 K N 0.165 120.583 120.400 0.030 0.000 2.418 42 K HA 0.060 4.379 4.320 -0.002 0.000 0.195 42 K C -0.124 176.497 176.600 0.036 0.000 1.035 42 K CA 0.223 56.530 56.287 0.032 0.000 1.003 42 K CB 0.231 32.754 32.500 0.037 0.000 0.793 42 K HN 0.066 nan 8.250 nan 0.000 0.494 43 Q N 0.367 120.190 119.800 0.037 0.000 2.470 43 Q HA -0.173 4.166 4.340 -0.002 0.000 0.294 43 Q C -1.114 174.920 176.000 0.057 0.000 1.356 43 Q CA 0.419 56.247 55.803 0.041 0.000 0.805 43 Q CB -1.655 27.104 28.738 0.034 0.000 1.157 43 Q HN 0.329 nan 8.270 nan 0.000 0.431 44 L N 0.093 121.356 121.223 0.066 0.000 2.381 44 L HA 0.708 5.047 4.340 -0.002 0.000 0.268 44 L C -0.201 176.734 176.870 0.109 0.000 0.997 44 L CA -1.107 53.784 54.840 0.086 0.000 0.818 44 L CB 2.267 44.371 42.059 0.075 0.000 1.310 44 L HN -0.130 nan 8.230 nan 0.000 0.416 45 V N 1.435 121.443 119.914 0.156 0.000 2.409 45 V HA 0.281 4.399 4.120 -0.002 0.000 0.290 45 V C -1.089 175.148 176.094 0.239 0.000 1.017 45 V CA -0.634 61.776 62.300 0.184 0.000 0.841 45 V CB 1.823 33.752 31.823 0.177 0.000 1.003 45 V HN 0.671 nan 8.190 nan 0.000 0.426 46 D N 3.330 123.853 120.400 0.205 0.000 2.198 46 D HA 0.623 5.261 4.640 -0.002 0.000 0.245 46 D C -0.632 175.788 176.300 0.200 0.000 1.079 46 D CA -0.040 54.085 54.000 0.209 0.000 0.854 46 D CB 2.085 43.037 40.800 0.254 0.000 1.148 46 D HN 0.331 nan 8.370 nan 0.000 0.456 47 V N 3.006 123.008 119.914 0.146 0.000 2.588 47 V HA 0.376 4.495 4.120 -0.002 0.000 0.304 47 V C -1.137 174.898 176.094 -0.098 0.000 1.042 47 V CA -0.904 61.491 62.300 0.159 0.000 0.877 47 V CB 1.012 33.013 31.823 0.298 0.000 0.996 47 V HN 0.432 nan 8.190 nan 0.000 0.425 48 Y N 2.221 122.531 120.300 0.017 0.000 2.335 48 Y HA 0.777 5.326 4.550 -0.002 0.000 0.338 48 Y C 0.453 176.328 175.900 -0.041 0.000 0.977 48 Y CA -0.428 57.631 58.100 -0.068 0.000 1.114 48 Y CB 2.166 40.559 38.460 -0.111 0.000 1.182 48 Y HN 0.720 nan 8.280 nan 0.000 0.463 49 T N -0.552 114.022 114.554 0.034 0.000 2.749 49 T HA 0.276 4.625 4.350 -0.002 0.000 0.310 49 T C 0.405 175.118 174.700 0.022 0.000 1.496 49 T CA -0.079 62.054 62.100 0.054 0.000 1.006 49 T CB 1.008 69.951 68.868 0.124 0.000 1.457 49 T HN 0.619 nan 8.240 nan 0.000 0.497 50 T N 0.720 115.300 114.554 0.043 0.000 3.060 50 T HA 0.410 4.759 4.350 -0.002 0.000 0.249 50 T C 0.894 175.626 174.700 0.053 0.000 1.079 50 T CA -0.117 62.004 62.100 0.035 0.000 1.013 50 T CB -0.338 68.538 68.868 0.013 0.000 0.975 50 T HN 0.415 nan 8.240 nan 0.000 0.518 51 L N 2.825 124.097 121.223 0.082 0.000 2.436 51 L HA 0.393 4.731 4.340 -0.002 0.000 0.265 51 L C -1.952 175.066 176.870 0.248 0.000 1.168 51 L CA -2.417 52.456 54.840 0.056 0.000 0.815 51 L CB 0.336 42.417 42.059 0.038 0.000 1.109 51 L HN 0.018 nan 8.230 nan 0.000 0.462 52 P HA -0.060 nan 4.420 nan 0.000 0.272 52 P C 0.109 177.559 177.300 0.250 0.000 1.230 52 P CA -0.154 63.099 63.100 0.255 0.000 0.788 52 P CB 0.560 32.358 31.700 0.165 0.000 0.949 53 Y N 1.748 121.969 120.300 -0.132 0.000 2.097 53 Y HA -0.301 4.247 4.550 -0.003 0.000 0.282 53 Y C 1.803 177.638 175.900 -0.109 0.000 1.152 53 Y CA 2.256 60.039 58.100 -0.528 0.000 1.136 53 Y CB -0.675 37.395 38.460 -0.649 0.000 0.975 53 Y HN 0.252 nan 8.280 nan 0.000 0.498 54 D N -0.266 120.243 120.400 0.181 0.000 2.182 54 D HA -0.221 4.418 4.640 -0.002 0.000 0.201 54 D C 1.874 178.193 176.300 0.031 0.000 0.986 54 D CA 1.516 55.579 54.000 0.105 0.000 0.847 54 D CB -0.675 40.208 40.800 0.138 0.000 0.942 54 D HN 0.463 nan 8.370 nan 0.000 0.467 55 F N 0.967 120.899 119.950 -0.030 0.000 2.084 55 F HA -0.162 4.364 4.527 -0.001 0.000 0.296 55 F C 2.041 177.791 175.800 -0.083 0.000 1.111 55 F CA 1.027 59.008 58.000 -0.031 0.000 1.224 55 F CB 0.002 39.012 39.000 0.017 0.000 0.991 55 F HN -0.156 nan 8.300 nan 0.000 0.471 56 I N 0.330 120.980 120.570 0.133 0.000 2.163 56 I HA -0.281 3.887 4.170 -0.002 0.000 0.243 56 I C 2.491 178.350 176.117 -0.431 0.000 1.085 56 I CA 1.211 62.466 61.300 -0.075 0.000 1.347 56 I CB -1.682 36.378 38.000 0.100 0.000 1.044 56 I HN 0.286 nan 8.210 nan 0.000 0.408 57 L N 1.186 122.093 121.223 -0.527 0.000 2.013 57 L HA -0.220 4.118 4.340 -0.002 0.000 0.212 57 L C 2.489 179.125 176.870 -0.389 0.000 1.073 57 L CA 1.990 56.475 54.840 -0.591 0.000 0.753 57 L CB -0.823 41.026 42.059 -0.351 0.000 0.890 57 L HN 0.180 nan 8.230 nan 0.000 0.432 58 E N -0.279 119.739 120.200 -0.303 0.000 2.150 58 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 58 E C 2.140 178.561 176.600 -0.298 0.000 0.985 58 E CA 0.726 56.968 56.400 -0.264 0.000 0.814 58 E CB -0.169 29.392 29.700 -0.232 0.000 0.752 58 E HN 0.477 nan 8.360 nan 0.000 0.466 59 K N 0.471 120.646 120.400 -0.374 0.000 2.097 59 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 59 K C 2.299 178.752 176.600 -0.245 0.000 1.049 59 K CA 0.688 56.789 56.287 -0.310 0.000 0.933 59 K CB -0.328 31.990 32.500 -0.302 0.000 0.717 59 K HN 0.246 nan 8.250 nan 0.000 0.442 60 I N 0.882 121.274 120.570 -0.298 0.000 2.286 60 I HA -0.217 3.951 4.170 -0.002 0.000 0.245 60 I C 2.168 178.166 176.117 -0.199 0.000 1.104 60 I CA 1.042 62.183 61.300 -0.265 0.000 1.397 60 I CB -0.222 37.536 38.000 -0.403 0.000 1.072 60 I HN 0.090 nan 8.210 nan 0.000 0.417 61 K N 0.806 121.083 120.400 -0.206 0.000 2.211 61 K HA -0.156 4.163 4.320 -0.002 0.000 0.204 61 K C 1.960 178.492 176.600 -0.114 0.000 1.047 61 K CA 0.964 57.166 56.287 -0.140 0.000 0.935 61 K CB 0.004 32.427 32.500 -0.127 0.000 0.728 61 K HN 0.095 nan 8.250 nan 0.000 0.452 62 K N 0.202 120.525 120.400 -0.128 0.000 2.362 62 K HA -0.071 4.247 4.320 -0.002 0.000 0.200 62 K C 2.060 178.611 176.600 -0.081 0.000 1.046 62 K CA 1.463 57.688 56.287 -0.103 0.000 0.952 62 K CB -0.419 32.012 32.500 -0.116 0.000 0.753 62 K HN 0.392 nan 8.250 nan 0.000 0.466 63 T N -2.912 111.592 114.554 -0.083 0.000 2.867 63 T HA -0.008 4.340 4.350 -0.002 0.000 0.268 63 T C 1.561 176.230 174.700 -0.051 0.000 1.057 63 T CA 1.397 63.459 62.100 -0.063 0.000 1.136 63 T CB -0.101 68.729 68.868 -0.063 0.000 0.874 63 T HN 0.310 nan 8.240 nan 0.000 0.466 64 G N 0.936 109.703 108.800 -0.056 0.000 2.176 64 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.232 64 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.232 64 G C 0.025 174.903 174.900 -0.038 0.000 0.986 64 G CA -0.143 44.931 45.100 -0.043 0.000 0.643 64 G HN 0.588 nan 8.290 nan 0.000 0.522 65 K N 1.245 121.619 120.400 -0.043 0.000 2.270 65 K HA 0.317 4.636 4.320 -0.002 0.000 0.276 65 K C 0.537 177.117 176.600 -0.034 0.000 1.023 65 K CA -0.431 55.837 56.287 -0.033 0.000 0.955 65 K CB 1.249 33.729 32.500 -0.033 0.000 0.975 65 K HN 0.612 nan 8.250 nan 0.000 0.471 66 E N 2.018 122.207 120.200 -0.019 0.000 2.324 66 E HA 0.063 4.411 4.350 -0.002 0.000 0.271 66 E C -0.865 175.732 176.600 -0.005 0.000 1.028 66 E CA -0.406 55.986 56.400 -0.012 0.000 0.890 66 E CB 0.667 30.365 29.700 -0.003 0.000 1.004 66 E HN 0.118 nan 8.360 nan 0.000 0.431 67 V N 6.951 126.862 119.914 -0.004 0.000 2.406 67 V HA 0.159 4.278 4.120 -0.002 0.000 0.272 67 V C 1.244 177.366 176.094 0.048 0.000 1.043 67 V CA -0.285 62.032 62.300 0.028 0.000 0.915 67 V CB 1.038 32.874 31.823 0.021 0.000 0.988 67 V HN 0.787 nan 8.190 nan 0.000 0.466 68 R N 2.764 123.299 120.500 0.058 0.000 2.127 68 R HA 0.148 4.486 4.340 -0.002 0.000 0.217 68 R C 0.584 176.920 176.300 0.060 0.000 1.074 68 R CA 1.030 57.159 56.100 0.049 0.000 0.991 68 R CB 0.247 30.571 30.300 0.039 0.000 0.895 68 R HN 0.812 nan 8.270 nan 0.000 0.450 69 S N -1.686 114.067 115.700 0.089 0.000 2.645 69 S HA 0.581 5.049 4.470 -0.002 0.000 0.268 69 S C -0.830 173.846 174.600 0.126 0.000 1.110 69 S CA -0.555 57.700 58.200 0.092 0.000 0.823 69 S CB 1.674 64.901 63.200 0.046 0.000 1.091 69 S HN 0.244 nan 8.310 nan 0.000 0.466 70 G N 0.153 109.016 108.800 0.105 0.000 2.660 70 G HA2 0.777 4.735 3.960 -0.002 0.000 0.290 70 G HA3 0.777 4.735 3.960 -0.002 0.000 0.290 70 G C -1.901 172.978 174.900 -0.035 0.000 1.432 70 G CA -0.812 44.273 45.100 -0.026 0.000 0.807 70 G HN 1.045 nan 8.290 nan 0.000 0.485 71 K N -1.000 119.318 120.400 -0.137 0.000 2.522 71 K HA 0.711 5.029 4.320 -0.002 0.000 0.275 71 K C -1.113 175.420 176.600 -0.112 0.000 1.006 71 K CA -1.051 55.144 56.287 -0.155 0.000 0.890 71 K CB 2.248 34.663 32.500 -0.142 0.000 1.475 71 K HN 0.546 nan 8.250 nan 0.000 0.441 72 Q N 1.425 121.154 119.800 -0.120 0.000 2.312 72 Q HA 0.456 4.795 4.340 -0.002 0.000 0.263 72 Q C -1.356 174.574 176.000 -0.116 0.000 0.995 72 Q CA -0.763 55.047 55.803 0.012 0.000 0.853 72 Q CB 1.285 30.077 28.738 0.090 0.000 1.300 72 Q HN 0.618 nan 8.270 nan 0.000 0.448 73 L N 0.000 121.089 121.223 -0.223 0.000 2.949 73 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 73 L CA 0.000 54.698 54.840 -0.237 0.000 0.813 73 L CB 0.000 41.758 42.059 -0.501 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502