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 3i1s_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 K N -0.692 119.690 120.400 -0.031 0.000 6.195 2 K HA -0.174 4.146 4.320 0.000 0.000 0.682 2 K C 0.281 176.865 176.600 -0.027 0.000 1.565 2 K CA 0.847 57.118 56.287 -0.027 0.000 1.637 2 K CB -0.732 31.752 32.500 -0.028 0.000 1.930 2 K HN 0.561 nan 8.250 nan 0.000 0.344 3 Q N 1.028 120.815 119.800 -0.022 0.000 2.061 3 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 3 Q C 1.916 177.904 176.000 -0.021 0.000 0.984 3 Q CA 2.513 58.304 55.803 -0.021 0.000 0.846 3 Q CB -0.047 28.681 28.738 -0.016 0.000 0.902 3 Q HN 0.830 nan 8.270 nan 0.000 0.421 4 S N -0.591 115.099 115.700 -0.018 0.000 2.407 4 S HA -0.247 4.223 4.470 0.000 0.000 0.235 4 S C 1.801 176.389 174.600 -0.020 0.000 1.036 4 S CA 1.398 59.588 58.200 -0.016 0.000 1.013 4 S CB -0.261 62.931 63.200 -0.013 0.000 0.820 4 S HN 0.192 nan 8.310 nan 0.000 0.476 5 M N 1.879 121.465 119.600 -0.024 0.000 2.064 5 M HA 0.053 4.533 4.480 0.000 0.000 0.260 5 M C 2.379 178.658 176.300 -0.034 0.000 1.073 5 M CA 1.675 56.958 55.300 -0.029 0.000 1.124 5 M CB -1.171 31.408 32.600 -0.035 0.000 1.326 5 M HN 0.426 nan 8.290 nan 0.000 0.410 6 K N 0.022 120.399 120.400 -0.037 0.000 2.160 6 K HA -0.181 4.139 4.320 0.000 0.000 0.206 6 K C 1.796 178.376 176.600 -0.034 0.000 1.047 6 K CA 1.539 57.801 56.287 -0.041 0.000 0.930 6 K CB -0.029 32.447 32.500 -0.040 0.000 0.720 6 K HN 0.265 nan 8.250 nan 0.000 0.450 7 A N 1.795 124.599 122.820 -0.026 0.000 1.849 7 A HA -0.246 4.074 4.320 0.000 0.000 0.217 7 A C 2.157 179.729 177.584 -0.022 0.000 1.202 7 A CA 1.872 53.897 52.037 -0.020 0.000 0.629 7 A CB -0.843 18.147 19.000 -0.015 0.000 0.834 7 A HN 0.432 nan 8.150 nan 0.000 0.447 8 R N 0.062 120.549 120.500 -0.022 0.000 2.154 8 R HA -0.191 4.149 4.340 0.000 0.000 0.248 8 R C 1.433 177.715 176.300 -0.030 0.000 1.155 8 R CA 1.906 57.993 56.100 -0.023 0.000 0.979 8 R CB -0.277 30.010 30.300 -0.023 0.000 0.869 8 R HN 0.730 nan 8.270 nan 0.000 0.452 9 E N -0.437 119.741 120.200 -0.037 0.000 2.489 9 E HA -0.022 4.328 4.350 0.000 0.000 0.193 9 E C 1.508 178.079 176.600 -0.047 0.000 1.057 9 E CA 0.119 56.490 56.400 -0.048 0.000 0.866 9 E CB 0.592 30.256 29.700 -0.060 0.000 0.916 9 E HN 0.191 nan 8.360 nan 0.000 0.500 10 V N 0.997 120.890 119.914 -0.035 0.000 2.575 10 V HA -0.115 4.005 4.120 0.000 0.000 0.242 10 V C 2.224 178.305 176.094 -0.021 0.000 1.045 10 V CA 1.117 63.400 62.300 -0.029 0.000 1.065 10 V CB -0.081 31.729 31.823 -0.021 0.000 0.717 10 V HN 0.085 nan 8.190 nan 0.000 0.467 11 K N 0.132 120.523 120.400 -0.016 0.000 2.209 11 K HA -0.139 4.181 4.320 0.000 0.000 0.204 11 K C 2.290 178.883 176.600 -0.012 0.000 1.048 11 K CA 1.153 57.437 56.287 -0.004 0.000 0.940 11 K CB 0.022 32.522 32.500 0.000 0.000 0.729 11 K HN 0.387 nan 8.250 nan 0.000 0.451 12 R N -0.386 120.094 120.500 -0.033 0.000 2.057 12 R HA -0.044 4.296 4.340 0.000 0.000 0.229 12 R C 2.128 178.381 176.300 -0.078 0.000 1.136 12 R CA 1.338 57.404 56.100 -0.056 0.000 0.952 12 R CB -0.304 29.956 30.300 -0.067 0.000 0.848 12 R HN -0.000 nan 8.270 nan 0.000 0.430 13 V N 1.346 121.216 119.914 -0.074 0.000 2.913 13 V HA -0.163 3.957 4.120 0.000 0.000 0.260 13 V C 2.250 178.317 176.094 -0.045 0.000 1.098 13 V CA 1.598 63.848 62.300 -0.083 0.000 1.121 13 V CB -0.521 31.260 31.823 -0.070 0.000 0.714 13 V HN 0.392 nan 8.190 nan 0.000 0.487 14 A N 0.024 122.835 122.820 -0.015 0.000 1.898 14 A HA -0.028 4.292 4.320 0.000 0.000 0.216 14 A C 1.849 179.474 177.584 0.068 0.000 1.181 14 A CA 1.169 53.221 52.037 0.024 0.000 0.620 14 A CB -0.354 18.663 19.000 0.029 0.000 0.819 14 A HN 0.499 nan 8.150 nan 0.000 0.442 15 L N -0.253 121.006 121.223 0.059 0.000 2.718 15 L HA 0.147 4.487 4.340 0.000 0.000 0.242 15 L C 1.386 178.317 176.870 0.101 0.000 1.203 15 L CA 0.317 55.239 54.840 0.136 0.000 1.011 15 L CB -0.308 41.762 42.059 0.019 0.000 1.250 15 L HN 0.415 nan 8.230 nan 0.000 0.437 16 A N -0.316 122.493 122.820 -0.018 0.000 2.610 16 A HA 0.187 4.507 4.320 0.000 0.000 0.286 16 A C 0.735 178.316 177.584 -0.004 0.000 1.306 16 A CA -0.130 51.755 52.037 -0.253 0.000 0.942 16 A CB -0.145 18.677 19.000 -0.295 0.000 1.112 16 A HN 0.544 nan 8.150 nan 0.000 0.527 17 D N -1.855 118.674 120.400 0.216 0.000 1.555 17 D HA -0.083 4.557 4.640 0.000 0.000 0.725 17 D C 1.051 177.481 176.300 0.217 0.000 0.683 17 D CA -0.054 54.069 54.000 0.203 0.000 1.214 17 D CB -0.517 40.343 40.800 0.099 0.000 1.335 17 D HN 0.256 nan 8.370 nan 0.000 0.468 18 K N -0.050 120.488 120.400 0.229 0.000 2.280 18 K HA -0.031 4.289 4.320 0.000 0.000 0.202 18 K C 1.116 177.778 176.600 0.103 0.000 1.047 18 K CA 1.312 57.690 56.287 0.152 0.000 0.942 18 K CB 0.109 32.705 32.500 0.160 0.000 0.739 18 K HN 0.212 nan 8.250 nan 0.000 0.457 19 Y N -1.405 118.988 120.300 0.156 0.000 2.447 19 Y HA 0.116 4.666 4.550 0.000 0.000 0.286 19 Y C 1.007 176.935 175.900 0.047 0.000 1.153 19 Y CA -0.158 57.985 58.100 0.073 0.000 1.241 19 Y CB -0.102 38.385 38.460 0.045 0.000 1.284 19 Y HN -0.162 nan 8.280 nan 0.000 0.520 20 F N 1.227 121.291 119.950 0.191 0.000 2.707 20 F HA 0.210 4.737 4.527 0.000 0.000 0.301 20 F C 1.296 177.136 175.800 0.067 0.000 1.314 20 F CA -0.155 57.907 58.000 0.104 0.000 1.443 20 F CB -1.427 37.617 39.000 0.074 0.000 1.124 20 F HN 0.005 nan 8.300 nan 0.000 0.521 21 A N 0.724 123.641 122.820 0.162 0.000 3.267 21 A HA 0.088 4.408 4.320 0.000 0.000 0.157 21 A C 2.018 179.640 177.584 0.064 0.000 1.939 21 A CA -0.003 52.092 52.037 0.097 0.000 1.087 21 A CB 0.009 19.042 19.000 0.055 0.000 1.824 21 A HN 0.300 nan 8.150 nan 0.000 0.821 22 K N -0.019 120.402 120.400 0.034 0.000 2.519 22 K HA -0.047 4.273 4.320 0.000 0.000 0.196 22 K C 1.690 178.294 176.600 0.007 0.000 1.041 22 K CA 0.741 57.040 56.287 0.020 0.000 0.954 22 K CB -0.102 32.404 32.500 0.010 0.000 0.774 22 K HN 0.376 nan 8.250 nan 0.000 0.480 23 R N -0.468 120.030 120.500 -0.004 0.000 2.280 23 R HA 0.113 4.453 4.340 0.000 0.000 0.195 23 R C 1.799 178.059 176.300 -0.067 0.000 0.935 23 R CA 0.460 56.539 56.100 -0.035 0.000 1.033 23 R CB 0.160 30.430 30.300 -0.050 0.000 0.964 23 R HN 0.049 nan 8.270 nan 0.000 0.489 24 A N 2.031 124.834 122.820 -0.028 0.000 2.209 24 A HA -0.142 4.178 4.320 0.000 0.000 0.212 24 A C 1.281 178.878 177.584 0.023 0.000 1.158 24 A CA 1.314 53.346 52.037 -0.007 0.000 0.742 24 A CB -0.027 19.076 19.000 0.170 0.000 0.790 24 A HN 0.422 nan 8.150 nan 0.000 0.472 25 E N -2.289 117.920 120.200 0.015 0.000 2.703 25 E HA 0.184 4.534 4.350 0.000 0.000 0.214 25 E C 1.121 177.728 176.600 0.011 0.000 0.944 25 E CA -0.043 56.370 56.400 0.021 0.000 1.299 25 E CB -0.903 28.818 29.700 0.034 0.000 1.189 25 E HN 0.225 nan 8.360 nan 0.000 0.597 26 L N 1.298 122.521 121.223 0.001 0.000 2.042 26 L HA -0.158 4.182 4.340 0.000 0.000 0.210 26 L C 1.766 178.639 176.870 0.005 0.000 1.076 26 L CA 2.258 57.098 54.840 -0.001 0.000 0.749 26 L CB 0.063 42.116 42.059 -0.011 0.000 0.893 26 L HN 0.166 nan 8.230 nan 0.000 0.432 27 K N -0.490 119.910 120.400 0.001 0.000 2.361 27 K HA 0.158 4.478 4.320 0.000 0.000 0.196 27 K C 1.710 178.322 176.600 0.020 0.000 1.039 27 K CA 0.933 57.227 56.287 0.012 0.000 1.001 27 K CB -0.613 31.889 32.500 0.003 0.000 0.795 27 K HN 0.192 nan 8.250 nan 0.000 0.495 28 A N 2.129 124.959 122.820 0.016 0.000 1.873 28 A HA -0.134 4.186 4.320 0.000 0.000 0.218 28 A C 2.232 179.832 177.584 0.027 0.000 1.193 28 A CA 1.998 54.049 52.037 0.023 0.000 0.629 28 A CB -0.887 18.128 19.000 0.026 0.000 0.826 28 A HN 0.341 nan 8.150 nan 0.000 0.447 29 I N 0.286 120.872 120.570 0.027 0.000 2.394 29 I HA -0.180 3.990 4.170 0.000 0.000 0.251 29 I C 1.411 177.551 176.117 0.039 0.000 1.136 29 I CA 0.713 62.031 61.300 0.030 0.000 1.425 29 I CB -0.385 37.631 38.000 0.027 0.000 1.079 29 I HN 0.248 nan 8.210 nan 0.000 0.425 30 I N 0.135 120.732 120.570 0.045 0.000 3.334 30 I HA -0.063 4.107 4.170 0.000 0.000 0.282 30 I C 1.721 177.875 176.117 0.062 0.000 1.313 30 I CA 0.950 62.291 61.300 0.068 0.000 1.396 30 I CB -1.247 36.798 38.000 0.075 0.000 1.054 30 I HN 0.149 nan 8.210 nan 0.000 0.495 31 S N -0.250 115.475 115.700 0.041 0.000 2.807 31 S HA 0.026 4.496 4.470 0.000 0.000 0.247 31 S C 0.668 175.282 174.600 0.024 0.000 1.078 31 S CA -0.355 57.864 58.200 0.031 0.000 0.867 31 S CB 0.375 63.590 63.200 0.025 0.000 0.797 31 S HN 0.569 nan 8.310 nan 0.000 0.515 32 D N 2.044 122.459 120.400 0.025 0.000 2.352 32 D HA 0.019 4.659 4.640 0.000 0.000 0.238 32 D C 0.049 176.360 176.300 0.018 0.000 1.286 32 D CA -0.193 53.819 54.000 0.020 0.000 0.923 32 D CB 0.273 41.086 40.800 0.021 0.000 1.146 32 D HN 0.027 nan 8.370 nan 0.000 0.471 33 V N 1.957 121.880 119.914 0.014 0.000 2.359 33 V HA 0.185 4.305 4.120 0.000 0.000 0.248 33 V C 0.395 176.498 176.094 0.015 0.000 1.091 33 V CA 0.122 62.428 62.300 0.011 0.000 1.103 33 V CB -1.872 29.956 31.823 0.008 0.000 1.176 33 V HN 0.621 nan 8.190 nan 0.000 0.488 41 W N 0.909 122.207 121.300 -0.002 0.000 4.000 41 W HA 0.160 4.820 4.660 0.000 0.000 0.302 41 W C 0.430 176.947 176.519 -0.003 0.000 1.206 41 W CA -0.374 56.970 57.345 -0.002 0.000 1.286 41 W CB 1.426 30.885 29.460 -0.003 0.000 1.234 41 W HN 0.766 nan 8.180 nan 0.000 0.477 42 N N 2.620 121.365 118.700 0.075 0.000 2.025 42 N HA -0.212 4.528 4.740 0.000 0.000 0.194 42 N C 1.952 177.607 175.510 0.241 0.000 1.044 42 N CA 3.107 56.211 53.050 0.090 0.000 0.851 42 N CB 0.026 38.478 38.487 -0.058 0.000 1.036 42 N HN 0.476 nan 8.380 nan 0.000 0.422 43 A N -0.485 122.613 122.820 0.463 0.000 2.139 43 A HA -0.109 4.211 4.320 0.000 0.000 0.221 43 A C 2.088 179.782 177.584 0.183 0.000 1.159 43 A CA 1.722 53.949 52.037 0.315 0.000 0.662 43 A CB -0.570 18.637 19.000 0.344 0.000 0.796 43 A HN 0.264 nan 8.150 nan 0.000 0.463 44 V N -1.003 119.041 119.914 0.216 0.000 2.795 44 V HA 0.040 4.160 4.120 0.000 0.000 0.243 44 V C 1.452 177.597 176.094 0.085 0.000 1.069 44 V CA 0.697 63.066 62.300 0.114 0.000 1.089 44 V CB -0.434 31.460 31.823 0.118 0.000 0.756 44 V HN 0.499 nan 8.190 nan 0.000 0.471 45 L N 1.210 122.492 121.223 0.098 0.000 2.955 45 L HA 0.222 4.562 4.340 0.000 0.000 0.238 45 L C 1.395 178.290 176.870 0.042 0.000 1.359 45 L CA 0.166 55.041 54.840 0.058 0.000 1.214 45 L CB -0.441 41.650 42.059 0.053 0.000 1.600 45 L HN 0.288 nan 8.230 nan 0.000 0.442 46 K N -0.523 119.903 120.400 0.042 0.000 2.412 46 K HA 0.130 4.450 4.320 0.000 0.000 0.201 46 K C 1.673 178.287 176.600 0.022 0.000 1.275 46 K CA 0.057 56.363 56.287 0.032 0.000 0.910 46 K CB -0.075 32.449 32.500 0.040 0.000 1.346 46 K HN 0.128 nan 8.250 nan 0.000 0.490 47 L N 2.836 124.072 121.223 0.022 0.000 2.051 47 L HA -0.248 4.092 4.340 0.000 0.000 0.214 47 L C 2.519 179.397 176.870 0.013 0.000 1.076 47 L CA 1.874 56.724 54.840 0.017 0.000 0.758 47 L CB -0.489 41.577 42.059 0.011 0.000 0.890 47 L HN 0.208 nan 8.230 nan 0.000 0.433 48 Q N -0.591 119.209 119.800 0.001 0.000 2.344 48 Q HA -0.186 4.154 4.340 0.000 0.000 0.212 48 Q C 0.708 176.695 176.000 -0.021 0.000 0.991 48 Q CA 1.839 57.629 55.803 -0.022 0.000 0.897 48 Q CB -0.552 28.165 28.738 -0.035 0.000 0.915 48 Q HN 0.503 nan 8.270 nan 0.000 0.438 49 T N 0.865 115.418 114.554 -0.002 0.000 4.309 49 T HA 0.192 4.542 4.350 0.000 0.000 0.242 49 T C 0.884 175.595 174.700 0.018 0.000 1.142 49 T CA -0.125 61.976 62.100 0.001 0.000 1.042 49 T CB -0.160 68.712 68.868 0.006 0.000 1.366 49 T HN 0.227 nan 8.240 nan 0.000 0.942 50 L N 1.165 122.411 121.223 0.038 0.000 2.185 50 L HA 0.231 4.571 4.340 0.000 0.000 0.198 50 L C -0.683 176.245 176.870 0.096 0.000 1.079 50 L CA 0.119 55.018 54.840 0.098 0.000 0.780 50 L CB -0.648 41.523 42.059 0.187 0.000 0.955 50 L HN 0.357 nan 8.230 nan 0.000 0.462 51 P HA 0.194 nan 4.420 nan 0.000 0.297 51 P C -0.753 176.489 177.300 -0.097 0.000 1.307 51 P CA -0.258 62.760 63.100 -0.135 0.000 0.773 51 P CB 1.246 32.511 31.700 -0.725 0.000 1.265 52 R N -0.580 119.867 120.500 -0.089 0.000 2.617 52 R HA 0.261 4.601 4.340 0.000 0.000 0.432 52 R C -0.708 175.563 176.300 -0.048 0.000 1.018 52 R CA 0.099 56.170 56.100 -0.048 0.000 1.077 52 R CB -0.965 29.324 30.300 -0.019 0.000 1.394 52 R HN 0.323 nan 8.270 nan 0.000 0.608 53 D N -0.800 119.555 120.400 -0.076 0.000 3.048 53 D HA 0.019 4.659 4.640 0.000 0.000 0.290 53 D C -1.394 174.864 176.300 -0.070 0.000 1.667 53 D CA 0.219 54.184 54.000 -0.059 0.000 0.835 53 D CB 0.319 41.090 40.800 -0.048 0.000 1.438 53 D HN 0.120 nan 8.370 nan 0.000 0.463 54 S N -0.065 115.607 115.700 -0.046 0.000 2.640 54 S HA 0.740 5.210 4.470 0.000 0.000 0.320 54 S C -0.627 174.102 174.600 0.215 0.000 1.097 54 S CA -0.450 57.791 58.200 0.069 0.000 1.092 54 S CB 1.741 65.029 63.200 0.146 0.000 0.988 54 S HN 0.022 nan 8.310 nan 0.000 0.470 55 S N 3.967 119.613 115.700 -0.090 0.000 2.605 55 S HA 0.373 4.843 4.470 0.000 0.000 0.324 55 S C -2.626 171.838 174.600 -0.227 0.000 0.978 55 S CA -0.844 57.312 58.200 -0.073 0.000 0.864 55 S CB 1.358 64.594 63.200 0.061 0.000 1.095 55 S HN 0.458 nan 8.310 nan 0.000 0.460 56 P HA -0.047 nan 4.420 nan 0.000 0.227 56 P C 0.912 178.161 177.300 -0.085 0.000 1.145 56 P CA 0.935 63.919 63.100 -0.194 0.000 0.769 56 P CB 0.002 31.617 31.700 -0.143 0.000 0.769 57 S N 0.413 116.083 115.700 -0.052 0.000 2.452 57 S HA -0.003 4.467 4.470 0.000 0.000 0.225 57 S C 1.786 176.369 174.600 -0.027 0.000 1.057 57 S CA 0.102 58.290 58.200 -0.019 0.000 0.949 57 S CB -0.431 62.773 63.200 0.007 0.000 0.836 57 S HN 0.320 nan 8.310 nan 0.000 0.518 58 R N 1.798 122.277 120.500 -0.034 0.000 2.328 58 R HA 0.163 4.503 4.340 0.000 0.000 0.206 58 R C -0.076 176.193 176.300 -0.053 0.000 0.990 58 R CA 0.150 56.230 56.100 -0.034 0.000 1.085 58 R CB -0.265 30.020 30.300 -0.025 0.000 0.998 58 R HN 0.393 nan 8.270 nan 0.000 0.484 59 Q N 0.686 120.444 119.800 -0.069 0.000 2.215 59 Q HA 0.456 4.796 4.340 0.000 0.000 0.256 59 Q C -0.863 175.095 176.000 -0.070 0.000 0.972 59 Q CA -0.845 54.910 55.803 -0.079 0.000 0.889 59 Q CB 2.174 30.849 28.738 -0.104 0.000 1.281 59 Q HN 0.105 nan 8.270 nan 0.000 0.456 60 R N -0.251 120.197 120.500 -0.086 0.000 2.836 60 R HA 0.231 4.571 4.340 0.000 0.000 0.269 60 R C -0.101 176.094 176.300 -0.174 0.000 1.010 60 R CA -0.372 55.664 56.100 -0.106 0.000 0.930 60 R CB 1.038 31.283 30.300 -0.091 0.000 1.218 60 R HN 0.773 nan 8.270 nan 0.000 0.473 61 N N 1.048 119.577 118.700 -0.285 0.000 2.244 61 N HA 0.063 4.803 4.740 0.000 0.000 0.189 61 N C -0.630 174.510 175.510 -0.616 0.000 1.047 61 N CA 0.164 52.906 53.050 -0.513 0.000 0.870 61 N CB -0.322 37.645 38.487 -0.866 0.000 1.041 61 N HN 0.544 nan 8.380 nan 0.000 0.448 62 R N -1.829 118.212 120.500 -0.764 0.000 3.286 62 R HA -0.180 4.160 4.340 0.000 0.000 0.524 62 R C -0.851 175.251 176.300 -0.330 0.000 0.855 62 R CA 0.185 56.031 56.100 -0.423 0.000 1.580 62 R CB -1.683 28.477 30.300 -0.234 0.000 2.083 62 R HN 0.504 nan 8.270 nan 0.000 0.541 63 C N 1.455 120.693 119.300 -0.103 0.000 2.633 63 C HA 0.087 4.547 4.460 0.000 0.000 0.415 63 C C 1.707 176.688 174.990 -0.015 0.000 1.393 63 C CA 0.199 59.225 59.018 0.014 0.000 1.700 63 C CB -0.362 27.398 27.740 0.033 0.000 2.541 63 C HN 0.679 nan 8.230 nan 0.000 0.603 64 R N 2.516 123.033 120.500 0.027 0.000 2.310 64 R HA 0.026 4.366 4.340 0.000 0.000 0.202 64 R C 1.633 177.945 176.300 0.022 0.000 0.933 64 R CA 0.390 56.498 56.100 0.013 0.000 1.054 64 R CB 0.094 30.416 30.300 0.036 0.000 0.985 64 R HN 0.754 nan 8.270 nan 0.000 0.489 65 Q N -0.989 118.829 119.800 0.030 0.000 2.499 65 Q HA 0.007 4.347 4.340 0.000 0.000 0.213 65 Q C 1.850 177.856 176.000 0.011 0.000 0.929 65 Q CA 1.462 57.280 55.803 0.025 0.000 0.904 65 Q CB 0.684 29.445 28.738 0.038 0.000 1.052 65 Q HN 0.264 nan 8.270 nan 0.000 0.589 66 T N -4.381 110.178 114.554 0.008 0.000 3.046 66 T HA 0.338 4.688 4.350 0.000 0.000 0.242 66 T C 1.086 175.775 174.700 -0.019 0.000 1.018 66 T CA 0.508 62.605 62.100 -0.004 0.000 1.131 66 T CB 0.392 69.258 68.868 -0.002 0.000 0.904 66 T HN 0.450 nan 8.240 nan 0.000 0.459 67 G N 1.864 110.648 108.800 -0.026 0.000 2.467 67 G HA2 -0.168 3.792 3.960 0.000 0.000 0.242 67 G HA3 -0.168 3.792 3.960 0.000 0.000 0.242 67 G C -0.233 174.627 174.900 -0.066 0.000 1.127 67 G CA -0.200 44.868 45.100 -0.052 0.000 0.924 67 G HN 0.765 nan 8.290 nan 0.000 0.499 68 R N 0.982 121.445 120.500 -0.061 0.000 2.254 68 R HA 0.440 4.780 4.340 0.000 0.000 0.318 68 R C -0.479 175.742 176.300 -0.132 0.000 1.031 68 R CA -1.530 54.517 56.100 -0.089 0.000 0.905 68 R CB 1.111 31.378 30.300 -0.054 0.000 1.050 68 R HN 0.095 nan 8.270 nan 0.000 0.456 69 P HA -0.190 nan 4.420 nan 0.000 0.215 69 P C -0.272 176.944 177.300 -0.139 0.000 1.163 69 P CA 1.710 64.681 63.100 -0.216 0.000 0.894 69 P CB 0.034 31.553 31.700 -0.301 0.000 0.791 70 H N -4.935 114.150 119.070 0.024 0.000 3.196 70 H HA 0.639 5.195 4.556 0.000 0.000 0.303 70 H C 0.880 176.273 175.328 0.109 0.000 1.605 70 H CA -0.674 55.419 56.048 0.076 0.000 1.351 70 H CB -0.169 29.628 29.762 0.058 0.000 1.860 70 H HN 0.182 nan 8.280 nan 0.000 0.697 71 G N -0.679 108.365 108.800 0.406 0.000 2.198 71 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 71 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 71 G C -0.248 174.785 174.900 0.222 0.000 1.025 71 G CA 0.683 45.930 45.100 0.246 0.000 0.769 71 G HN 0.816 nan 8.290 nan 0.000 0.507 72 F N -0.525 119.463 119.950 0.063 0.000 2.509 72 F HA 0.885 5.412 4.527 -0.000 0.000 0.334 72 F C -0.358 175.466 175.800 0.041 0.000 1.060 72 F CA -2.463 55.560 58.000 0.039 0.000 0.997 72 F CB 1.109 40.135 39.000 0.043 0.000 1.271 72 F HN 0.023 nan 8.300 nan 0.000 0.488 73 L N 3.154 123.784 121.223 -0.988 0.000 2.354 73 L HA 0.538 4.878 4.340 0.000 0.000 0.269 73 L C 1.186 177.394 176.870 -1.104 0.000 1.005 73 L CA -0.931 53.379 54.840 -0.882 0.000 0.819 73 L CB 2.191 44.066 42.059 -0.305 0.000 1.311 73 L HN 0.733 nan 8.230 nan 0.000 0.423 74 R N 0.777 120.903 120.500 -0.622 0.000 2.062 74 R HA -0.117 4.223 4.340 0.000 0.000 0.231 74 R C 1.266 177.555 176.300 -0.017 0.000 1.136 74 R CA 1.193 57.166 56.100 -0.211 0.000 0.948 74 R CB -0.075 30.192 30.300 -0.055 0.000 0.845 74 R HN 0.347 nan 8.270 nan 0.000 0.430 75 K N -0.273 120.142 120.400 0.025 0.000 2.687 75 K HA -0.102 4.218 4.320 0.000 0.000 0.197 75 K C 0.055 176.467 176.600 -0.314 0.000 1.018 75 K CA 0.925 57.169 56.287 -0.072 0.000 1.035 75 K CB 0.102 32.574 32.500 -0.048 0.000 0.834 75 K HN 0.070 nan 8.250 nan 0.000 0.496 76 F N -3.460 116.465 119.950 -0.042 0.000 1.890 76 F HA 0.212 4.739 4.527 -0.000 0.000 0.261 76 F C 1.365 177.216 175.800 0.084 0.000 1.066 76 F CA 0.057 58.059 58.000 0.003 0.000 1.235 76 F CB 0.443 39.429 39.000 -0.023 0.000 1.548 76 F HN -0.019 nan 8.300 nan 0.000 0.593 77 G N 1.441 110.463 108.800 0.370 0.000 2.131 77 G HA2 -0.177 3.783 3.960 0.000 0.000 0.223 77 G HA3 -0.177 3.783 3.960 0.000 0.000 0.223 77 G C -0.709 174.513 174.900 0.538 0.000 0.990 77 G CA 0.042 45.492 45.100 0.583 0.000 0.671 77 G HN 0.209 nan 8.290 nan 0.000 0.521 78 L N 0.679 122.162 121.223 0.434 0.000 2.388 78 L HA 0.729 5.069 4.340 0.000 0.000 0.264 78 L C 0.720 177.714 176.870 0.206 0.000 0.998 78 L CA -0.690 54.317 54.840 0.278 0.000 0.817 78 L CB 1.932 44.094 42.059 0.171 0.000 1.338 78 L HN 0.089 nan 8.230 nan 0.000 0.414 79 S N 1.016 116.821 115.700 0.175 0.000 2.580 79 S HA 0.116 4.586 4.470 0.000 0.000 0.266 79 S C 1.357 175.964 174.600 0.013 0.000 1.354 79 S CA -0.407 57.862 58.200 0.115 0.000 1.008 79 S CB 0.555 63.812 63.200 0.096 0.000 0.898 79 S HN 0.756 nan 8.310 nan 0.000 0.555 80 R N 0.990 121.478 120.500 -0.020 0.000 2.091 80 R HA -0.172 4.168 4.340 0.000 0.000 0.238 80 R C 1.741 178.011 176.300 -0.051 0.000 1.136 80 R CA 2.117 58.172 56.100 -0.075 0.000 0.959 80 R CB -1.139 29.121 30.300 -0.066 0.000 0.856 80 R HN 0.689 nan 8.270 nan 0.000 0.437 81 I N -0.192 120.368 120.570 -0.016 0.000 2.657 81 I HA -0.103 4.067 4.170 0.000 0.000 0.261 81 I C 1.962 178.072 176.117 -0.010 0.000 1.212 81 I CA 1.258 62.551 61.300 -0.011 0.000 1.453 81 I CB -0.246 37.755 38.000 0.003 0.000 1.092 81 I HN -0.008 nan 8.210 nan 0.000 0.452 82 K N 1.109 121.506 120.400 -0.007 0.000 2.159 82 K HA 0.212 4.532 4.320 0.000 0.000 0.210 82 K C 2.240 178.833 176.600 -0.011 0.000 1.026 82 K CA 1.138 57.428 56.287 0.006 0.000 0.959 82 K CB -0.649 31.872 32.500 0.034 0.000 0.890 82 K HN 0.228 nan 8.250 nan 0.000 0.459 83 V N 2.657 122.543 119.914 -0.046 0.000 2.230 83 V HA -0.392 3.728 4.120 0.000 0.000 0.256 83 V C 2.687 178.729 176.094 -0.086 0.000 1.064 83 V CA 2.711 64.942 62.300 -0.115 0.000 1.050 83 V CB -0.731 30.866 31.823 -0.377 0.000 0.666 83 V HN 0.467 nan 8.190 nan 0.000 0.457 84 R N 0.141 120.577 120.500 -0.106 0.000 2.154 84 R HA -0.314 4.026 4.340 0.000 0.000 0.236 84 R C 2.369 178.648 176.300 -0.035 0.000 1.121 84 R CA 2.686 58.743 56.100 -0.072 0.000 0.915 84 R CB -0.707 29.552 30.300 -0.067 0.000 0.856 84 R HN 0.677 nan 8.270 nan 0.000 0.431 85 E N -0.908 119.277 120.200 -0.024 0.000 2.284 85 E HA -0.243 4.107 4.350 0.000 0.000 0.200 85 E C 1.445 178.047 176.600 0.002 0.000 1.008 85 E CA 1.396 57.790 56.400 -0.009 0.000 0.829 85 E CB -0.038 29.660 29.700 -0.004 0.000 0.744 85 E HN 0.599 nan 8.360 nan 0.000 0.491 86 A N 0.131 122.956 122.820 0.009 0.000 1.993 86 A HA 0.320 4.640 4.320 0.000 0.000 0.207 86 A C 2.229 179.832 177.584 0.031 0.000 1.224 86 A CA 0.677 52.730 52.037 0.027 0.000 0.749 86 A CB -0.232 18.798 19.000 0.050 0.000 0.884 86 A HN 0.293 nan 8.150 nan 0.000 0.467 87 A N -0.682 122.152 122.820 0.023 0.000 2.084 87 A HA -0.160 4.160 4.320 0.000 0.000 0.221 87 A C 1.955 179.546 177.584 0.012 0.000 1.161 87 A CA 1.958 54.010 52.037 0.026 0.000 0.653 87 A CB -0.476 18.518 19.000 -0.010 0.000 0.802 87 A HN 0.378 nan 8.150 nan 0.000 0.457 88 M N -0.424 119.177 119.600 0.002 0.000 2.492 88 M HA 0.003 4.483 4.480 0.000 0.000 0.262 88 M C 1.517 177.820 176.300 0.004 0.000 1.090 88 M CA 0.917 56.216 55.300 -0.003 0.000 1.110 88 M CB -0.629 31.966 32.600 -0.009 0.000 1.407 88 M HN 0.557 nan 8.290 nan 0.000 0.470 89 R N -1.087 119.419 120.500 0.011 0.000 2.509 89 R HA 0.469 4.809 4.340 0.000 0.000 0.300 89 R C 1.011 177.321 176.300 0.018 0.000 0.985 89 R CA 0.572 56.679 56.100 0.012 0.000 1.092 89 R CB -0.106 30.201 30.300 0.012 0.000 1.237 89 R HN 0.339 nan 8.270 nan 0.000 0.546 90 G N 1.962 110.776 108.800 0.023 0.000 2.184 90 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 90 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 90 G C 0.778 175.699 174.900 0.035 0.000 0.975 90 G CA 0.414 45.530 45.100 0.027 0.000 0.642 90 G HN 0.407 nan 8.290 nan 0.000 0.536 91 E N -0.419 119.804 120.200 0.040 0.000 2.396 91 E HA -0.040 4.310 4.350 0.000 0.000 0.200 91 E C 1.072 177.707 176.600 0.059 0.000 1.023 91 E CA 0.855 57.282 56.400 0.045 0.000 0.857 91 E CB 0.146 29.875 29.700 0.048 0.000 0.775 91 E HN 0.713 nan 8.360 nan 0.000 0.525 92 I N 2.000 122.616 120.570 0.078 0.000 2.382 92 I HA 0.204 4.374 4.170 0.000 0.000 0.286 92 I C -2.439 173.716 176.117 0.063 0.000 1.002 92 I CA -2.547 58.811 61.300 0.096 0.000 1.135 92 I CB 1.630 39.765 38.000 0.225 0.000 1.288 92 I HN -0.323 nan 8.210 nan 0.000 0.448 93 P HA 0.130 nan 4.420 nan 0.000 0.264 93 P C 0.917 178.233 177.300 0.026 0.000 1.193 93 P CA 0.721 63.830 63.100 0.016 0.000 0.763 93 P CB 0.804 32.500 31.700 -0.006 0.000 0.810 94 G N 3.150 111.968 108.800 0.031 0.000 5.155 94 G HA2 -0.340 3.620 3.960 0.000 0.000 0.239 94 G HA3 -0.340 3.620 3.960 0.000 0.000 0.239 94 G C 0.076 175.007 174.900 0.051 0.000 1.409 94 G CA 0.029 45.153 45.100 0.039 0.000 0.927 94 G HN 0.681 nan 8.290 nan 0.000 0.710 95 L N 2.573 123.841 121.223 0.076 0.000 3.374 95 L HA 0.114 4.454 4.340 0.000 0.000 0.354 95 L C 1.185 178.082 176.870 0.044 0.000 0.900 95 L CA 1.654 56.547 54.840 0.088 0.000 0.918 95 L CB -0.324 41.825 42.059 0.151 0.000 1.487 95 L HN 0.890 nan 8.230 nan 0.000 0.578 96 K N 4.839 125.250 120.400 0.020 0.000 2.208 96 K HA 0.525 4.845 4.320 0.000 0.000 0.240 96 K C -0.683 175.887 176.600 -0.049 0.000 1.088 96 K CA -0.724 55.558 56.287 -0.008 0.000 0.902 96 K CB 0.725 33.223 32.500 -0.003 0.000 1.355 96 K HN 0.318 nan 8.250 nan 0.000 0.526 97 K N 0.483 120.844 120.400 -0.064 0.000 2.234 97 K HA 0.421 4.741 4.320 0.000 0.000 0.282 97 K C -0.107 176.397 176.600 -0.161 0.000 1.039 97 K CA -0.434 55.789 56.287 -0.107 0.000 0.928 97 K CB 1.432 33.882 32.500 -0.084 0.000 1.039 97 K HN 0.697 nan 8.250 nan 0.000 0.470 98 A N 1.462 124.118 122.820 -0.274 0.000 2.246 98 A HA 0.442 4.762 4.320 0.000 0.000 0.291 98 A C 0.105 177.477 177.584 -0.353 0.000 1.103 98 A CA -0.333 51.430 52.037 -0.458 0.000 0.844 98 A CB 0.637 19.086 19.000 -0.917 0.000 1.136 98 A HN 0.619 nan 8.150 nan 0.000 0.500 99 S N -0.551 114.934 115.700 -0.359 0.000 2.779 99 S HA 0.212 4.682 4.470 0.000 0.000 0.235 99 S C -0.918 173.671 174.600 -0.017 0.000 0.764 99 S CA -0.373 57.730 58.200 -0.162 0.000 1.050 99 S CB -0.399 62.762 63.200 -0.064 0.000 1.485 99 S HN 0.823 nan 8.310 nan 0.000 0.485 100 W N 0.000 121.300 121.300 -0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 100 W CB 0.000 29.460 29.460 0.000 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535