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 3l47_1_A DATA FIRST_RESID 27 DATA SEQUENCE SVIEScSNAV QGAANDELKV HYRANEFPDD PVTHcFVRcI GLELNLYDDK DATA SEQUENCE YGVDLQANWE NLGNSDDADE EFVAKHRAcL EAKNLETIED LcERAYSAFQ DATA SEQUENCE cLREDYEMY 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.624 174.600 0.041 0.000 1.055 27 S CA 0.000 58.224 58.200 0.040 0.000 1.107 27 S CB 0.000 63.217 63.200 0.028 0.000 0.593 28 V N 2.417 122.345 119.914 0.024 0.000 2.252 28 V HA -0.113 4.007 4.120 0.001 0.000 0.249 28 V C 2.128 178.234 176.094 0.019 0.000 1.056 28 V CA 2.014 64.312 62.300 -0.004 0.000 1.022 28 V CB -1.377 30.422 31.823 -0.041 0.000 0.641 28 V HN 0.532 nan 8.190 nan 0.000 0.445 29 I N 0.192 120.809 120.570 0.078 0.000 2.151 29 I HA -0.268 3.903 4.170 0.001 0.000 0.243 29 I C 2.824 179.108 176.117 0.279 0.000 1.080 29 I CA 2.444 63.887 61.300 0.238 0.000 1.339 29 I CB -0.406 37.769 38.000 0.291 0.000 1.039 29 I HN 0.392 nan 8.210 nan 0.000 0.409 30 E N 0.499 120.799 120.200 0.168 0.000 2.152 30 E HA -0.129 4.221 4.350 0.001 0.000 0.192 30 E C 2.245 178.919 176.600 0.124 0.000 0.983 30 E CA 1.054 57.538 56.400 0.139 0.000 0.818 30 E CB 0.035 29.789 29.700 0.091 0.000 0.758 30 E HN 0.227 nan 8.360 nan 0.000 0.467 31 S N -1.147 114.610 115.700 0.095 0.000 2.406 31 S HA -0.096 4.375 4.470 0.001 0.000 0.228 31 S C 1.921 176.572 174.600 0.084 0.000 1.020 31 S CA 0.757 58.999 58.200 0.070 0.000 0.965 31 S CB -0.190 63.033 63.200 0.038 0.000 0.798 31 S HN 0.421 nan 8.310 nan 0.000 0.488 32 c N 1.672 120.333 118.600 0.102 0.000 2.467 32 c HA 0.030 4.600 4.570 0.001 0.000 0.279 32 c C 3.147 177.423 174.090 0.310 0.000 1.347 32 c CA 0.881 57.270 56.329 0.100 0.000 1.748 32 c CB -1.198 41.207 42.510 -0.175 0.000 1.977 32 c HN 0.763 nan 8.230 nan 0.000 0.501 33 S N 1.708 117.649 115.700 0.403 0.000 2.447 33 S HA -0.108 4.362 4.470 0.001 0.000 0.233 33 S C 1.296 175.997 174.600 0.168 0.000 1.006 33 S CA 1.600 59.979 58.200 0.298 0.000 0.957 33 S CB -0.433 62.894 63.200 0.211 0.000 0.773 33 S HN 0.657 nan 8.310 nan 0.000 0.507 34 N N 1.708 120.489 118.700 0.135 0.000 2.415 34 N HA 0.322 5.062 4.740 0.001 0.000 0.174 34 N C 1.643 177.199 175.510 0.077 0.000 1.048 34 N CA 0.995 54.098 53.050 0.088 0.000 0.895 34 N CB -0.563 37.964 38.487 0.067 0.000 1.036 34 N HN 0.552 nan 8.380 nan 0.000 0.449 35 A N 0.467 123.337 122.820 0.083 0.000 2.119 35 A HA 0.157 4.478 4.320 0.001 0.000 0.216 35 A C 0.629 178.255 177.584 0.071 0.000 1.152 35 A CA 0.363 52.437 52.037 0.062 0.000 0.708 35 A CB 0.135 19.162 19.000 0.045 0.000 0.805 35 A HN 0.019 nan 8.150 nan 0.000 0.460 36 V N 1.573 121.549 119.914 0.103 0.000 2.417 36 V HA 0.171 4.292 4.120 0.001 0.000 0.291 36 V C -0.311 175.837 176.094 0.091 0.000 1.024 36 V CA -0.884 61.481 62.300 0.108 0.000 0.861 36 V CB 1.399 33.325 31.823 0.171 0.000 0.985 36 V HN 0.499 nan 8.190 nan 0.000 0.436 37 Q N 2.712 122.549 119.800 0.063 0.000 2.300 37 Q HA 0.339 4.680 4.340 0.001 0.000 0.280 37 Q C 1.362 177.387 176.000 0.041 0.000 1.033 37 Q CA 0.856 56.686 55.803 0.044 0.000 0.903 37 Q CB 0.615 29.372 28.738 0.030 0.000 1.195 37 Q HN 1.190 nan 8.270 nan 0.000 0.386 38 G N 1.791 110.608 108.800 0.029 0.000 2.253 38 G HA2 -0.405 3.555 3.960 0.001 0.000 0.251 38 G HA3 -0.405 3.555 3.960 0.001 0.000 0.251 38 G C 0.895 175.806 174.900 0.019 0.000 0.998 38 G CA 0.371 45.478 45.100 0.012 0.000 0.621 38 G HN 0.750 nan 8.290 nan 0.000 0.524 39 A N 0.383 123.240 122.820 0.062 0.000 2.067 39 A HA 0.562 4.882 4.320 0.001 0.000 0.219 39 A C 2.125 179.732 177.584 0.039 0.000 1.158 39 A CA 1.885 53.974 52.037 0.087 0.000 0.661 39 A CB -0.367 18.755 19.000 0.204 0.000 0.801 39 A HN 1.925 nan 8.150 nan 0.000 0.452 40 A N 0.414 123.254 122.820 0.034 0.000 3.033 40 A HA 0.384 4.704 4.320 0.001 0.000 0.250 40 A C 0.155 177.727 177.584 -0.020 0.000 1.633 40 A CA -0.144 51.904 52.037 0.018 0.000 1.290 40 A CB -1.235 17.783 19.000 0.029 0.000 1.048 40 A HN 0.492 nan 8.150 nan 0.000 0.648 41 N N -0.486 118.178 118.700 -0.060 0.000 2.314 41 N HA 0.312 5.052 4.740 0.001 0.000 0.294 41 N C 0.082 175.519 175.510 -0.121 0.000 1.029 41 N CA -0.538 52.460 53.050 -0.086 0.000 0.845 41 N CB 1.404 39.828 38.487 -0.104 0.000 1.321 41 N HN 0.093 nan 8.380 nan 0.000 0.481 42 D N 1.431 121.776 120.400 -0.091 0.000 2.178 42 D HA -0.156 4.485 4.640 0.001 0.000 0.201 42 D C 1.035 177.267 176.300 -0.115 0.000 0.980 42 D CA 1.114 55.060 54.000 -0.091 0.000 0.842 42 D CB 0.284 41.046 40.800 -0.063 0.000 0.948 42 D HN 0.768 nan 8.370 nan 0.000 0.472 43 E N -0.464 119.666 120.200 -0.116 0.000 2.122 43 E HA -0.093 4.257 4.350 0.001 0.000 0.190 43 E C 1.836 178.373 176.600 -0.106 0.000 0.977 43 E CA 0.143 56.491 56.400 -0.087 0.000 0.820 43 E CB 0.134 29.794 29.700 -0.066 0.000 0.770 43 E HN -0.017 nan 8.360 nan 0.000 0.462 44 L N 1.612 122.649 121.223 -0.309 0.000 2.017 44 L HA -0.142 4.198 4.340 0.001 0.000 0.208 44 L C 2.109 178.343 176.870 -1.060 0.000 1.073 44 L CA 1.789 56.196 54.840 -0.723 0.000 0.745 44 L CB -0.659 40.958 42.059 -0.737 0.000 0.894 44 L HN 0.051 nan 8.230 nan 0.000 0.432 45 K N -1.240 118.768 120.400 -0.655 0.000 2.211 45 K HA -0.138 4.182 4.320 0.001 0.000 0.204 45 K C 2.091 178.540 176.600 -0.250 0.000 1.047 45 K CA 0.862 56.911 56.287 -0.396 0.000 0.935 45 K CB -0.300 32.101 32.500 -0.164 0.000 0.728 45 K HN 0.120 nan 8.250 nan 0.000 0.452 46 V N 1.442 121.220 119.914 -0.226 0.000 2.255 46 V HA -0.284 3.836 4.120 0.001 0.000 0.247 46 V C 2.192 178.141 176.094 -0.241 0.000 1.051 46 V CA 1.740 63.924 62.300 -0.193 0.000 1.018 46 V CB -0.447 31.263 31.823 -0.188 0.000 0.641 46 V HN 0.415 nan 8.190 nan 0.000 0.445 47 H N -1.349 117.513 119.070 -0.346 0.000 2.267 47 H HA -0.192 4.365 4.556 0.001 0.000 0.297 47 H C 2.375 177.528 175.328 -0.292 0.000 1.080 47 H CA 2.327 58.180 56.048 -0.324 0.000 1.278 47 H CB -0.480 29.062 29.762 -0.367 0.000 1.365 47 H HN 0.434 nan 8.280 nan 0.000 0.489 48 Y N 1.279 121.447 120.300 -0.218 0.000 2.139 48 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 48 Y C 2.598 178.418 175.900 -0.134 0.000 1.179 48 Y CA 0.828 58.773 58.100 -0.259 0.000 1.161 48 Y CB -0.555 37.824 38.460 -0.135 0.000 0.970 48 Y HN 0.149 nan 8.280 nan 0.000 0.511 49 R N -0.261 120.274 120.500 0.058 0.000 2.119 49 R HA 0.119 4.460 4.340 0.001 0.000 0.222 49 R C 2.085 178.376 176.300 -0.016 0.000 1.088 49 R CA 0.950 57.074 56.100 0.040 0.000 0.984 49 R CB -0.882 29.428 30.300 0.017 0.000 0.884 49 R HN 0.278 nan 8.270 nan 0.000 0.447 50 A N 1.314 124.088 122.820 -0.077 0.000 2.252 50 A HA -0.004 4.317 4.320 0.001 0.000 0.207 50 A C 0.065 177.589 177.584 -0.100 0.000 1.194 50 A CA 0.051 52.032 52.037 -0.093 0.000 0.809 50 A CB -0.588 18.327 19.000 -0.141 0.000 0.814 50 A HN 0.444 nan 8.150 nan 0.000 0.482 51 N N -0.065 118.556 118.700 -0.131 0.000 2.721 51 N HA -0.182 4.559 4.740 0.001 0.000 0.249 51 N C -0.513 174.817 175.510 -0.300 0.000 1.072 51 N CA 1.324 54.273 53.050 -0.167 0.000 0.710 51 N CB -0.998 37.529 38.487 0.068 0.000 0.993 51 N HN 0.893 nan 8.380 nan 0.000 0.547 52 E N -0.223 119.715 120.200 -0.437 0.000 2.191 52 E HA 0.495 4.846 4.350 0.001 0.000 0.278 52 E C -0.799 175.529 176.600 -0.453 0.000 0.972 52 E CA -0.593 55.660 56.400 -0.245 0.000 0.804 52 E CB 1.003 30.698 29.700 -0.009 0.000 1.110 52 E HN 0.143 nan 8.360 nan 0.000 0.394 53 F N 1.796 121.909 119.950 0.272 0.000 2.824 53 F HA 0.299 4.826 4.527 0.001 0.000 0.375 53 F C -2.339 173.665 175.800 0.341 0.000 1.190 53 F CA -2.104 56.095 58.000 0.331 0.000 1.180 53 F CB 1.388 40.556 39.000 0.280 0.000 1.477 53 F HN 0.292 nan 8.300 nan 0.000 0.542 54 P HA -0.014 nan 4.420 nan 0.000 0.270 54 P C -0.327 177.048 177.300 0.124 0.000 1.223 54 P CA -0.177 63.014 63.100 0.152 0.000 0.785 54 P CB 0.780 32.434 31.700 -0.076 0.000 0.923 55 D N 1.543 121.988 120.400 0.074 0.000 2.517 55 D HA 0.143 4.783 4.640 0.001 0.000 0.220 55 D C -0.842 175.338 176.300 -0.199 0.000 1.158 55 D CA -0.045 53.941 54.000 -0.025 0.000 0.992 55 D CB -0.967 39.913 40.800 0.133 0.000 1.058 55 D HN 0.369 nan 8.370 nan 0.000 0.516 56 D N 0.417 120.501 120.400 -0.526 0.000 2.661 56 D HA 0.341 4.982 4.640 0.001 0.000 0.228 56 D C -2.401 173.324 176.300 -0.957 0.000 1.210 56 D CA -1.505 52.155 54.000 -0.566 0.000 0.826 56 D CB 1.846 42.478 40.800 -0.281 0.000 1.542 56 D HN -0.155 nan 8.370 nan 0.000 0.447 57 P HA -0.108 nan 4.420 nan 0.000 0.218 57 P C 1.443 178.610 177.300 -0.222 0.000 1.149 57 P CA 0.469 63.293 63.100 -0.460 0.000 0.817 57 P CB 0.236 31.824 31.700 -0.186 0.000 0.785 58 V N -0.432 119.391 119.914 -0.152 0.000 2.261 58 V HA -0.247 3.874 4.120 0.001 0.000 0.246 58 V C 2.340 178.473 176.094 0.066 0.000 1.047 58 V CA 2.582 64.872 62.300 -0.017 0.000 1.015 58 V CB -1.754 30.066 31.823 -0.005 0.000 0.642 58 V HN 0.170 nan 8.190 nan 0.000 0.446 59 T N -1.198 113.381 114.554 0.041 0.000 2.759 59 T HA -0.221 4.129 4.350 0.001 0.000 0.269 59 T C 1.621 176.463 174.700 0.236 0.000 1.042 59 T CA 1.881 64.110 62.100 0.215 0.000 1.140 59 T CB -0.432 68.596 68.868 0.268 0.000 0.864 59 T HN 0.670 nan 8.240 nan 0.000 0.455 60 H N -0.405 118.653 119.070 -0.019 0.000 2.319 60 H HA -0.124 4.432 4.556 0.001 0.000 0.297 60 H C 2.549 177.912 175.328 0.057 0.000 1.097 60 H CA 1.256 57.305 56.048 0.003 0.000 1.285 60 H CB -0.265 29.442 29.762 -0.091 0.000 1.368 60 H HN 0.370 nan 8.280 nan 0.000 0.495 61 c N 0.216 118.924 118.600 0.179 0.000 2.457 61 c HA -0.103 4.467 4.570 0.001 0.000 0.278 61 c C 2.582 176.720 174.090 0.080 0.000 1.309 61 c CA 0.165 56.562 56.329 0.113 0.000 1.735 61 c CB -1.091 41.479 42.510 0.100 0.000 1.992 61 c HN 0.507 nan 8.230 nan 0.000 0.493 62 F N 1.764 121.690 119.950 -0.041 0.000 2.095 62 F HA -0.165 4.363 4.527 0.001 0.000 0.298 62 F C 2.209 177.871 175.800 -0.230 0.000 1.104 62 F CA 1.788 59.706 58.000 -0.135 0.000 1.232 62 F CB -0.511 38.344 39.000 -0.241 0.000 0.987 62 F HN 0.030 nan 8.300 nan 0.000 0.475 63 V N 1.044 120.819 119.914 -0.231 0.000 2.295 63 V HA -0.303 3.817 4.120 0.001 0.000 0.246 63 V C 2.577 178.382 176.094 -0.480 0.000 1.049 63 V CA 2.232 64.225 62.300 -0.512 0.000 1.024 63 V CB -0.839 30.750 31.823 -0.390 0.000 0.648 63 V HN 0.356 nan 8.190 nan 0.000 0.447 64 R N -0.348 120.010 120.500 -0.237 0.000 2.103 64 R HA -0.252 4.089 4.340 0.001 0.000 0.242 64 R C 2.390 178.624 176.300 -0.110 0.000 1.142 64 R CA 2.349 58.364 56.100 -0.142 0.000 0.960 64 R CB -0.884 29.409 30.300 -0.012 0.000 0.858 64 R HN 0.600 nan 8.270 nan 0.000 0.439 65 c N 0.071 118.560 118.600 -0.186 0.000 2.446 65 c HA 0.009 4.579 4.570 0.001 0.000 0.277 65 c C 2.569 176.506 174.090 -0.255 0.000 1.275 65 c CA 0.142 56.365 56.329 -0.177 0.000 1.727 65 c CB -0.919 41.477 42.510 -0.191 0.000 2.010 65 c HN 0.594 nan 8.230 nan 0.000 0.486 66 I N 1.731 122.016 120.570 -0.475 0.000 2.127 66 I HA -0.080 4.090 4.170 0.001 0.000 0.241 66 I C 2.841 178.796 176.117 -0.271 0.000 1.075 66 I CA 2.113 63.134 61.300 -0.465 0.000 1.334 66 I CB -2.037 35.540 38.000 -0.704 0.000 1.040 66 I HN 0.510 nan 8.210 nan 0.000 0.405 67 G N 1.158 109.790 108.800 -0.279 0.000 2.513 67 G HA2 -0.254 3.707 3.960 0.001 0.000 0.219 67 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 67 G C 1.822 176.818 174.900 0.160 0.000 1.160 67 G CA 0.839 45.958 45.100 0.032 0.000 0.767 67 G HN 0.360 nan 8.290 nan 0.000 0.571 68 L N -0.113 121.184 121.223 0.124 0.000 2.093 68 L HA 0.011 4.352 4.340 0.001 0.000 0.208 68 L C 2.912 179.810 176.870 0.048 0.000 1.085 68 L CA 0.865 55.774 54.840 0.115 0.000 0.755 68 L CB -0.254 41.864 42.059 0.098 0.000 0.904 68 L HN 0.121 nan 8.230 nan 0.000 0.435 69 E N 0.244 120.442 120.200 -0.004 0.000 2.107 69 E HA -0.088 4.263 4.350 0.001 0.000 0.191 69 E C 2.222 178.821 176.600 -0.000 0.000 0.982 69 E CA 1.021 57.412 56.400 -0.014 0.000 0.809 69 E CB -0.005 29.665 29.700 -0.049 0.000 0.756 69 E HN 0.484 nan 8.360 nan 0.000 0.459 70 L N 0.651 121.873 121.223 -0.002 0.000 2.554 70 L HA 0.051 4.391 4.340 0.001 0.000 0.226 70 L C 0.338 177.240 176.870 0.054 0.000 1.137 70 L CA 0.026 54.877 54.840 0.019 0.000 0.863 70 L CB -0.165 41.899 42.059 0.007 0.000 0.985 70 L HN 0.089 nan 8.230 nan 0.000 0.451 71 N N 0.061 118.803 118.700 0.070 0.000 2.776 71 N HA -0.189 4.551 4.740 0.001 0.000 0.249 71 N C 0.615 176.196 175.510 0.119 0.000 1.111 71 N CA 0.559 53.658 53.050 0.082 0.000 0.711 71 N CB -1.205 37.313 38.487 0.053 0.000 1.065 71 N HN 0.325 nan 8.380 nan 0.000 0.556 72 L N -1.472 119.862 121.223 0.186 0.000 2.592 72 L HA 0.152 4.493 4.340 0.001 0.000 0.227 72 L C 0.391 177.449 176.870 0.313 0.000 1.127 72 L CA 0.413 55.410 54.840 0.262 0.000 0.884 72 L CB 0.006 42.294 42.059 0.383 0.000 1.065 72 L HN 0.277 nan 8.230 nan 0.000 0.457 73 Y N -0.562 119.810 120.300 0.120 0.000 2.677 73 Y HA 0.443 4.994 4.550 0.001 0.000 0.334 73 Y C -1.979 173.965 175.900 0.074 0.000 1.196 73 Y CA -1.680 56.468 58.100 0.079 0.000 1.059 73 Y CB 1.846 40.422 38.460 0.194 0.000 1.315 73 Y HN -0.047 nan 8.280 nan 0.000 0.455 74 D N 1.627 121.504 120.400 -0.872 0.000 2.886 74 D HA 0.255 4.895 4.640 0.001 0.000 0.216 74 D C -0.497 175.284 176.300 -0.866 0.000 1.256 74 D CA -0.378 53.293 54.000 -0.549 0.000 0.844 74 D CB 1.445 42.144 40.800 -0.168 0.000 1.669 74 D HN 0.519 nan 8.370 nan 0.000 0.513 75 D N 2.102 122.253 120.400 -0.416 0.000 2.123 75 D HA -0.156 4.484 4.640 0.001 0.000 0.196 75 D C 1.439 177.580 176.300 -0.264 0.000 0.992 75 D CA 1.055 54.913 54.000 -0.237 0.000 0.833 75 D CB 0.236 40.997 40.800 -0.065 0.000 0.954 75 D HN 0.433 nan 8.370 nan 0.000 0.455 76 K N -0.446 119.751 120.400 -0.338 0.000 2.044 76 K HA -0.087 4.234 4.320 0.001 0.000 0.204 76 K C 1.794 178.096 176.600 -0.495 0.000 1.045 76 K CA 0.680 56.686 56.287 -0.468 0.000 0.951 76 K CB -0.007 32.082 32.500 -0.686 0.000 0.738 76 K HN 0.069 nan 8.250 nan 0.000 0.443 77 Y N 0.250 120.447 120.300 -0.172 0.000 2.523 77 Y HA 0.237 4.787 4.550 0.000 0.000 0.279 77 Y C 1.293 177.081 175.900 -0.186 0.000 1.139 77 Y CA 0.393 58.404 58.100 -0.150 0.000 1.296 77 Y CB 0.289 38.676 38.460 -0.122 0.000 1.045 77 Y HN 0.423 nan 8.280 nan 0.000 0.538 78 G N 0.134 108.802 108.800 -0.220 0.000 2.512 78 G HA2 -0.259 3.702 3.960 0.001 0.000 0.240 78 G HA3 -0.259 3.702 3.960 0.001 0.000 0.240 78 G C -0.754 174.014 174.900 -0.219 0.000 1.246 78 G CA -0.522 44.421 45.100 -0.262 0.000 0.919 78 G HN -0.008 nan 8.290 nan 0.000 0.577 79 V N 2.041 121.929 119.914 -0.044 0.000 2.488 79 V HA 0.414 4.534 4.120 0.001 0.000 0.277 79 V C 0.353 176.432 176.094 -0.024 0.000 1.046 79 V CA 0.588 62.864 62.300 -0.040 0.000 0.986 79 V CB 1.493 33.218 31.823 -0.163 0.000 0.989 79 V HN 0.764 nan 8.190 nan 0.000 0.475 80 D N 4.496 124.906 120.400 0.016 0.000 2.365 80 D HA 0.202 4.842 4.640 0.001 0.000 0.237 80 D C 0.782 177.130 176.300 0.080 0.000 1.190 80 D CA -0.004 54.018 54.000 0.037 0.000 0.867 80 D CB 1.037 41.864 40.800 0.044 0.000 1.050 80 D HN 0.426 nan 8.370 nan 0.000 0.491 81 L N 2.819 124.094 121.223 0.087 0.000 2.156 81 L HA -0.114 4.226 4.340 0.001 0.000 0.208 81 L C 2.210 179.260 176.870 0.299 0.000 1.095 81 L CA 0.613 55.569 54.840 0.192 0.000 0.770 81 L CB -0.183 41.961 42.059 0.141 0.000 0.914 81 L HN 0.422 nan 8.230 nan 0.000 0.439 82 Q N 0.573 120.475 119.800 0.169 0.000 2.079 82 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 82 Q C 2.184 178.288 176.000 0.174 0.000 0.974 82 Q CA 2.070 57.964 55.803 0.151 0.000 0.840 82 Q CB -0.214 28.565 28.738 0.069 0.000 0.898 82 Q HN 0.403 nan 8.270 nan 0.000 0.430 83 A N 0.477 123.376 122.820 0.132 0.000 1.933 83 A HA -0.183 4.137 4.320 0.001 0.000 0.218 83 A C 1.998 179.660 177.584 0.129 0.000 1.175 83 A CA 1.566 53.671 52.037 0.113 0.000 0.628 83 A CB -0.685 18.375 19.000 0.100 0.000 0.814 83 A HN 0.503 nan 8.150 nan 0.000 0.444 84 N N -1.072 117.734 118.700 0.177 0.000 2.142 84 N HA -0.168 4.572 4.740 0.001 0.000 0.186 84 N C 1.685 177.216 175.510 0.036 0.000 1.023 84 N CA 1.250 54.411 53.050 0.185 0.000 0.852 84 N CB -0.378 38.261 38.487 0.253 0.000 0.998 84 N HN 0.811 nan 8.380 nan 0.000 0.424 85 W N 2.972 124.161 121.300 -0.185 0.000 2.304 85 W HA -0.232 4.428 4.660 0.000 0.000 0.315 85 W C 1.524 177.847 176.519 -0.325 0.000 1.233 85 W CA 1.420 58.474 57.345 -0.487 0.000 1.261 85 W CB 0.113 29.284 29.460 -0.482 0.000 1.150 85 W HN 0.129 nan 8.180 nan 0.000 0.494 86 E N 0.027 120.142 120.200 -0.141 0.000 2.051 86 E HA -0.260 4.090 4.350 0.001 0.000 0.192 86 E C 1.572 178.031 176.600 -0.235 0.000 0.991 86 E CA 1.305 57.587 56.400 -0.196 0.000 0.799 86 E CB -1.245 28.434 29.700 -0.035 0.000 0.748 86 E HN 0.253 nan 8.360 nan 0.000 0.449 87 N N 0.405 119.028 118.700 -0.127 0.000 2.609 87 N HA -0.091 4.649 4.740 0.001 0.000 0.190 87 N C 0.601 175.970 175.510 -0.234 0.000 1.157 87 N CA 0.202 53.223 53.050 -0.049 0.000 0.918 87 N CB 0.069 38.647 38.487 0.151 0.000 0.978 87 N HN -0.015 nan 8.380 nan 0.000 0.448 88 L N -0.506 120.363 121.223 -0.590 0.000 2.741 88 L HA 0.398 4.739 4.340 0.001 0.000 0.237 88 L C 0.971 177.079 176.870 -1.270 0.000 1.178 88 L CA -0.004 54.159 54.840 -1.127 0.000 0.973 88 L CB -0.549 40.932 42.059 -0.964 0.000 1.255 88 L HN 0.207 nan 8.230 nan 0.000 0.498 89 G N 0.536 108.882 108.800 -0.756 0.000 2.248 89 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 89 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 89 G C 0.072 174.703 174.900 -0.449 0.000 1.085 89 G CA 0.154 45.007 45.100 -0.411 0.000 0.845 89 G HN 0.501 nan 8.290 nan 0.000 0.494 90 N N -1.039 117.317 118.700 -0.573 0.000 2.262 90 N HA 0.665 5.406 4.740 0.001 0.000 0.295 90 N C 0.736 176.079 175.510 -0.278 0.000 1.161 90 N CA -0.402 52.309 53.050 -0.565 0.000 0.767 90 N CB 1.766 39.462 38.487 -1.318 0.000 1.499 90 N HN 0.240 nan 8.380 nan 0.000 0.476 91 S N -1.850 113.791 115.700 -0.098 0.000 2.632 91 S HA 0.099 4.569 4.470 0.001 0.000 0.237 91 S C 0.017 174.667 174.600 0.084 0.000 1.037 91 S CA -0.430 57.768 58.200 -0.003 0.000 1.009 91 S CB -0.235 62.959 63.200 -0.010 0.000 0.974 91 S HN 0.687 nan 8.310 nan 0.000 0.544 92 D N 1.412 121.917 120.400 0.175 0.000 2.423 92 D HA 0.296 4.936 4.640 0.001 0.000 0.255 92 D C -0.774 175.658 176.300 0.220 0.000 1.174 92 D CA -0.583 53.530 54.000 0.189 0.000 1.008 92 D CB -0.094 40.808 40.800 0.170 0.000 1.101 92 D HN -0.156 nan 8.370 nan 0.000 0.516 93 D N -0.599 119.834 120.400 0.055 0.000 2.525 93 D HA 0.316 4.956 4.640 0.001 0.000 0.235 93 D C 0.027 176.103 176.300 -0.374 0.000 1.137 93 D CA 0.172 54.119 54.000 -0.087 0.000 0.868 93 D CB 0.343 41.087 40.800 -0.093 0.000 1.180 93 D HN 0.550 nan 8.370 nan 0.000 0.465 94 A N 3.018 125.399 122.820 -0.731 0.000 2.540 94 A HA 0.018 4.338 4.320 0.001 0.000 0.239 94 A C 0.181 177.152 177.584 -1.022 0.000 1.061 94 A CA -0.324 50.726 52.037 -1.646 0.000 0.758 94 A CB 0.152 18.554 19.000 -0.996 0.000 0.991 94 A HN 0.422 nan 8.150 nan 0.000 0.502 95 D N 1.907 121.544 120.400 -1.273 0.000 2.548 95 D HA -0.007 4.634 4.640 0.001 0.000 0.231 95 D C 1.311 177.436 176.300 -0.292 0.000 1.142 95 D CA 0.634 54.308 54.000 -0.543 0.000 0.866 95 D CB 0.492 41.065 40.800 -0.378 0.000 1.190 95 D HN 0.678 nan 8.370 nan 0.000 0.469 96 E N 1.626 121.730 120.200 -0.159 0.000 2.106 96 E HA -0.198 4.153 4.350 0.001 0.000 0.192 96 E C 1.405 177.975 176.600 -0.049 0.000 0.984 96 E CA 0.923 57.267 56.400 -0.092 0.000 0.806 96 E CB 0.100 29.758 29.700 -0.071 0.000 0.750 96 E HN 0.450 nan 8.360 nan 0.000 0.458 97 E N 0.672 120.855 120.200 -0.030 0.000 2.058 97 E HA -0.199 4.152 4.350 0.001 0.000 0.194 97 E C 1.688 178.295 176.600 0.013 0.000 0.997 97 E CA 1.101 57.497 56.400 -0.007 0.000 0.801 97 E CB -0.330 29.382 29.700 0.021 0.000 0.746 97 E HN 0.262 nan 8.360 nan 0.000 0.450 98 F N 0.656 120.552 119.950 -0.091 0.000 2.102 98 F HA -0.211 4.316 4.527 0.000 0.000 0.298 98 F C 1.957 177.791 175.800 0.056 0.000 1.105 98 F CA 1.101 59.108 58.000 0.012 0.000 1.239 98 F CB -0.187 38.807 39.000 -0.009 0.000 0.991 98 F HN -0.146 nan 8.300 nan 0.000 0.474 99 V N 0.707 120.668 119.914 0.079 0.000 2.295 99 V HA -0.286 3.834 4.120 0.001 0.000 0.246 99 V C 2.763 178.805 176.094 -0.087 0.000 1.049 99 V CA 1.799 64.092 62.300 -0.012 0.000 1.024 99 V CB -1.642 30.185 31.823 0.006 0.000 0.648 99 V HN 0.499 nan 8.190 nan 0.000 0.447 100 A N -0.388 122.384 122.820 -0.081 0.000 1.858 100 A HA -0.257 4.064 4.320 0.001 0.000 0.216 100 A C 2.290 179.795 177.584 -0.132 0.000 1.190 100 A CA 2.204 54.188 52.037 -0.088 0.000 0.617 100 A CB -0.542 18.416 19.000 -0.068 0.000 0.827 100 A HN 0.498 nan 8.150 nan 0.000 0.443 101 K N -1.102 119.181 120.400 -0.194 0.000 2.001 101 K HA -0.282 4.038 4.320 0.001 0.000 0.223 101 K C 1.934 178.322 176.600 -0.353 0.000 1.055 101 K CA 2.402 58.505 56.287 -0.306 0.000 0.965 101 K CB -0.391 31.834 32.500 -0.458 0.000 0.730 101 K HN 0.722 nan 8.250 nan 0.000 0.449 102 H N -0.964 117.935 119.070 -0.284 0.000 2.423 102 H HA -0.040 4.516 4.556 0.001 0.000 0.297 102 H C 2.111 177.324 175.328 -0.191 0.000 1.075 102 H CA 1.471 57.351 56.048 -0.280 0.000 1.342 102 H CB 0.068 29.553 29.762 -0.462 0.000 1.395 102 H HN 0.207 nan 8.280 nan 0.000 0.530 103 R N 0.888 121.348 120.500 -0.067 0.000 2.096 103 R HA -0.104 4.236 4.340 0.001 0.000 0.235 103 R C 2.262 178.530 176.300 -0.053 0.000 1.127 103 R CA 1.061 57.129 56.100 -0.053 0.000 0.968 103 R CB -0.180 30.089 30.300 -0.052 0.000 0.861 103 R HN 0.338 nan 8.270 nan 0.000 0.440 104 A N 0.722 123.499 122.820 -0.072 0.000 1.858 104 A HA -0.218 4.102 4.320 0.001 0.000 0.216 104 A C 2.519 180.070 177.584 -0.055 0.000 1.190 104 A CA 1.470 53.469 52.037 -0.063 0.000 0.617 104 A CB -1.407 17.547 19.000 -0.076 0.000 0.827 104 A HN 0.649 nan 8.150 nan 0.000 0.443 105 c N -0.422 118.137 118.600 -0.068 0.000 2.391 105 c HA -0.140 4.430 4.570 0.001 0.000 0.276 105 c C 2.644 176.719 174.090 -0.025 0.000 1.217 105 c CA 1.462 57.765 56.329 -0.043 0.000 1.766 105 c CB -1.625 40.862 42.510 -0.037 0.000 2.046 105 c HN 0.569 nan 8.230 nan 0.000 0.475 106 L N -0.035 121.172 121.223 -0.026 0.000 2.131 106 L HA -0.046 4.295 4.340 0.001 0.000 0.206 106 L C 2.647 179.506 176.870 -0.019 0.000 1.087 106 L CA 1.685 56.511 54.840 -0.024 0.000 0.767 106 L CB -0.785 41.255 42.059 -0.031 0.000 0.917 106 L HN 0.369 nan 8.230 nan 0.000 0.441 107 E N 0.397 120.584 120.200 -0.022 0.000 2.058 107 E HA -0.254 4.096 4.350 0.001 0.000 0.194 107 E C 2.243 178.835 176.600 -0.015 0.000 0.997 107 E CA 1.422 57.811 56.400 -0.019 0.000 0.801 107 E CB -0.122 29.565 29.700 -0.022 0.000 0.746 107 E HN 0.462 nan 8.360 nan 0.000 0.450 108 A N 0.792 123.602 122.820 -0.017 0.000 2.070 108 A HA -0.186 4.134 4.320 0.001 0.000 0.220 108 A C 1.703 179.283 177.584 -0.006 0.000 1.159 108 A CA 1.186 53.216 52.037 -0.012 0.000 0.656 108 A CB -0.251 18.740 19.000 -0.014 0.000 0.800 108 A HN 0.088 nan 8.150 nan 0.000 0.453 109 K N -0.425 119.972 120.400 -0.006 0.000 2.486 109 K HA -0.021 4.299 4.320 0.001 0.000 0.194 109 K C -0.375 176.227 176.600 0.003 0.000 1.033 109 K CA 0.457 56.744 56.287 0.000 0.000 1.004 109 K CB -0.271 32.228 32.500 -0.002 0.000 0.798 109 K HN 0.655 nan 8.250 nan 0.000 0.495 110 N N 1.551 120.250 118.700 -0.001 0.000 2.678 110 N HA -0.192 4.548 4.740 0.001 0.000 0.268 110 N C 0.462 175.974 175.510 0.004 0.000 1.010 110 N CA -0.030 53.020 53.050 0.000 0.000 0.784 110 N CB -1.301 37.187 38.487 0.001 0.000 0.905 110 N HN 0.191 nan 8.380 nan 0.000 0.552 111 L N 0.085 121.312 121.223 0.007 0.000 2.127 111 L HA -0.190 4.150 4.340 0.001 0.000 0.211 111 L C 1.967 178.843 176.870 0.011 0.000 1.089 111 L CA 1.341 56.192 54.840 0.017 0.000 0.757 111 L CB -0.328 41.748 42.059 0.030 0.000 0.899 111 L HN 0.459 nan 8.230 nan 0.000 0.434 112 E N -0.261 119.938 120.200 -0.001 0.000 2.409 112 E HA -0.152 4.198 4.350 0.001 0.000 0.198 112 E C 1.920 178.517 176.600 -0.005 0.000 1.024 112 E CA 1.485 57.879 56.400 -0.010 0.000 0.861 112 E CB -0.075 29.613 29.700 -0.019 0.000 0.788 112 E HN 0.620 nan 8.360 nan 0.000 0.521 113 T N -1.701 112.854 114.554 0.001 0.000 3.044 113 T HA 0.158 4.509 4.350 0.001 0.000 0.250 113 T C 0.841 175.547 174.700 0.009 0.000 1.081 113 T CA -0.289 61.813 62.100 0.004 0.000 1.040 113 T CB -0.092 68.779 68.868 0.004 0.000 0.962 113 T HN -0.066 nan 8.240 nan 0.000 0.506 114 I N 2.392 122.970 120.570 0.014 0.000 2.421 114 I HA 0.238 4.408 4.170 0.001 0.000 0.291 114 I C 1.453 177.583 176.117 0.022 0.000 1.089 114 I CA -0.184 61.129 61.300 0.021 0.000 1.354 114 I CB 1.063 39.079 38.000 0.026 0.000 1.413 114 I HN 0.225 nan 8.210 nan 0.000 0.513 115 E N 4.102 124.314 120.200 0.021 0.000 2.060 115 E HA -0.127 4.224 4.350 0.001 0.000 0.189 115 E C 0.786 177.403 176.600 0.028 0.000 0.974 115 E CA 0.363 56.775 56.400 0.019 0.000 0.808 115 E CB 0.287 29.997 29.700 0.016 0.000 0.768 115 E HN 0.622 nan 8.360 nan 0.000 0.453 116 D N 0.679 121.100 120.400 0.035 0.000 2.434 116 D HA -0.066 4.574 4.640 0.001 0.000 0.252 116 D C 1.141 177.474 176.300 0.056 0.000 1.185 116 D CA 0.043 54.070 54.000 0.045 0.000 0.886 116 D CB 0.929 41.761 40.800 0.053 0.000 1.148 116 D HN 0.195 nan 8.370 nan 0.000 0.483 117 L N 3.343 124.603 121.223 0.063 0.000 2.141 117 L HA -0.171 4.169 4.340 0.001 0.000 0.209 117 L C 2.638 179.568 176.870 0.100 0.000 1.094 117 L CA 0.607 55.498 54.840 0.086 0.000 0.763 117 L CB -0.314 41.794 42.059 0.082 0.000 0.908 117 L HN 0.549 nan 8.230 nan 0.000 0.437 118 c N -0.222 118.432 118.600 0.091 0.000 2.440 118 c HA -0.145 4.426 4.570 0.001 0.000 0.278 118 c C 2.756 176.897 174.090 0.085 0.000 1.295 118 c CA 0.848 57.239 56.329 0.103 0.000 1.738 118 c CB -0.566 42.021 42.510 0.128 0.000 1.987 118 c HN 0.562 nan 8.230 nan 0.000 0.492 119 E N 0.874 121.110 120.200 0.061 0.000 2.152 119 E HA -0.190 4.161 4.350 0.001 0.000 0.192 119 E C 2.427 179.017 176.600 -0.016 0.000 0.983 119 E CA 0.708 57.085 56.400 -0.039 0.000 0.818 119 E CB -0.211 29.495 29.700 0.011 0.000 0.758 119 E HN 0.523 nan 8.360 nan 0.000 0.467 120 R N 0.070 120.592 120.500 0.036 0.000 2.073 120 R HA -0.120 4.220 4.340 0.001 0.000 0.234 120 R C 2.221 178.545 176.300 0.040 0.000 1.134 120 R CA 1.342 57.476 56.100 0.057 0.000 0.952 120 R CB -0.309 30.051 30.300 0.100 0.000 0.850 120 R HN 0.232 nan 8.270 nan 0.000 0.433 121 A N -0.157 122.663 122.820 -0.001 0.000 1.933 121 A HA -0.214 4.107 4.320 0.001 0.000 0.218 121 A C 1.996 179.487 177.584 -0.154 0.000 1.175 121 A CA 1.238 53.088 52.037 -0.312 0.000 0.628 121 A CB -0.784 17.979 19.000 -0.396 0.000 0.814 121 A HN 0.616 nan 8.150 nan 0.000 0.444 122 Y N 0.316 120.512 120.300 -0.174 0.000 2.242 122 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 122 Y C 2.896 178.729 175.900 -0.112 0.000 1.137 122 Y CA 1.699 59.700 58.100 -0.165 0.000 1.181 122 Y CB -0.194 38.047 38.460 -0.365 0.000 0.989 122 Y HN 0.337 nan 8.280 nan 0.000 0.527 123 S N -0.154 115.530 115.700 -0.027 0.000 2.383 123 S HA -0.145 4.326 4.470 0.001 0.000 0.227 123 S C 2.203 176.755 174.600 -0.080 0.000 1.026 123 S CA 1.041 59.219 58.200 -0.038 0.000 0.981 123 S CB -0.673 62.531 63.200 0.006 0.000 0.818 123 S HN 0.588 nan 8.310 nan 0.000 0.472 124 A N 0.264 123.027 122.820 -0.095 0.000 1.898 124 A HA 0.098 4.418 4.320 0.001 0.000 0.216 124 A C 1.793 179.251 177.584 -0.209 0.000 1.181 124 A CA 1.212 53.168 52.037 -0.135 0.000 0.620 124 A CB -0.951 17.973 19.000 -0.127 0.000 0.819 124 A HN 0.599 nan 8.150 nan 0.000 0.442 125 F N 0.884 120.685 119.950 -0.249 0.000 2.661 125 F HA -0.086 4.442 4.527 0.000 0.000 0.298 125 F C 2.658 178.329 175.800 -0.216 0.000 1.137 125 F CA 1.300 59.151 58.000 -0.249 0.000 1.454 125 F CB -0.082 38.689 39.000 -0.381 0.000 1.103 125 F HN 0.506 nan 8.300 nan 0.000 0.577 126 Q N -1.680 118.057 119.800 -0.105 0.000 2.297 126 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 126 Q C 2.190 178.206 176.000 0.027 0.000 0.962 126 Q CA 1.496 57.257 55.803 -0.069 0.000 0.879 126 Q CB -1.152 27.521 28.738 -0.110 0.000 0.947 126 Q HN 0.357 nan 8.270 nan 0.000 0.462 127 c N 0.575 119.189 118.600 0.022 0.000 2.411 127 c HA -0.060 4.510 4.570 0.001 0.000 0.279 127 c C 1.999 176.200 174.090 0.186 0.000 1.288 127 c CA 0.472 56.854 56.329 0.089 0.000 1.764 127 c CB -0.675 41.874 42.510 0.065 0.000 1.974 127 c HN 0.478 nan 8.230 nan 0.000 0.498 128 L N -0.093 121.192 121.223 0.104 0.000 2.607 128 L HA 0.197 4.537 4.340 0.001 0.000 0.228 128 L C 2.355 179.389 176.870 0.274 0.000 1.123 128 L CA 0.589 55.484 54.840 0.092 0.000 0.890 128 L CB -0.715 41.380 42.059 0.060 0.000 1.103 128 L HN 0.216 nan 8.230 nan 0.000 0.468 129 R N 0.559 121.205 120.500 0.244 0.000 2.096 129 R HA -0.154 4.187 4.340 0.001 0.000 0.235 129 R C 1.883 178.329 176.300 0.243 0.000 1.127 129 R CA 1.573 57.828 56.100 0.259 0.000 0.968 129 R CB 0.118 30.520 30.300 0.169 0.000 0.861 129 R HN 0.422 nan 8.270 nan 0.000 0.440 130 E N 0.643 120.963 120.200 0.201 0.000 2.110 130 E HA -0.208 4.142 4.350 0.001 0.000 0.193 130 E C 1.261 177.974 176.600 0.188 0.000 0.988 130 E CA 1.108 57.613 56.400 0.175 0.000 0.804 130 E CB -0.376 29.409 29.700 0.141 0.000 0.745 130 E HN 0.468 nan 8.360 nan 0.000 0.458 131 D N 0.525 121.047 120.400 0.203 0.000 2.084 131 D HA -0.129 4.512 4.640 0.001 0.000 0.196 131 D C 2.031 178.384 176.300 0.088 0.000 0.985 131 D CA 1.045 55.126 54.000 0.136 0.000 0.826 131 D CB -0.409 40.458 40.800 0.113 0.000 0.978 131 D HN 0.209 nan 8.370 nan 0.000 0.456 132 Y N 1.866 122.283 120.300 0.195 0.000 2.165 132 Y HA -0.149 4.401 4.550 0.001 0.000 0.286 132 Y C 2.484 178.526 175.900 0.236 0.000 1.155 132 Y CA 1.122 59.361 58.100 0.231 0.000 1.164 132 Y CB -0.327 38.255 38.460 0.204 0.000 0.978 132 Y HN 0.052 nan 8.280 nan 0.000 0.513 133 E N -0.227 120.166 120.200 0.322 0.000 2.072 133 E HA -0.219 4.132 4.350 0.001 0.000 0.191 133 E C 1.814 178.517 176.600 0.172 0.000 0.985 133 E CA 1.478 58.010 56.400 0.221 0.000 0.801 133 E CB -0.324 29.483 29.700 0.178 0.000 0.750 133 E HN 0.582 nan 8.360 nan 0.000 0.452 134 M N -0.544 119.159 119.600 0.170 0.000 2.704 134 M HA 0.105 4.586 4.480 0.001 0.000 0.215 134 M C 0.054 176.457 176.300 0.172 0.000 1.156 134 M CA 0.431 55.814 55.300 0.137 0.000 1.002 134 M CB -0.070 32.601 32.600 0.118 0.000 1.781 134 M HN 0.003 nan 8.290 nan 0.000 0.486 135 Y N 0.000 120.330 120.300 0.050 0.000 2.660 135 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 135 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 135 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 135 Y HN 0.000 nan 8.280 nan 0.000 0.758