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 2qkw_1_A DATA FIRST_RESID 29 DATA SEQUENCE DNVTSSQLLS VRHQLAESAG LPRDQHEFVS SQAPQSLRNR YNNLYSHTQR DATA SEQUENCE TLDMADMQHR YMTGASGINP GMLPHENVDD MRSAITDWSD MREALQHAMG DATA SEQUENCE I 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.285 176.300 -0.025 0.000 2.045 29 D CA 0.000 53.961 54.000 -0.064 0.000 0.868 29 D CB 0.000 40.711 40.800 -0.149 0.000 0.688 30 N N 0.638 119.329 118.700 -0.016 0.000 2.522 30 N HA -0.143 4.597 4.740 -0.000 0.000 0.281 30 N C -1.623 173.902 175.510 0.025 0.000 1.267 30 N CA 0.661 53.717 53.050 0.010 0.000 0.675 30 N CB -1.074 37.413 38.487 0.000 0.000 0.890 30 N HN 0.202 nan 8.380 nan 0.000 0.542 31 V N 2.468 122.412 119.914 0.050 0.000 2.427 31 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 31 V C 1.052 177.171 176.094 0.041 0.000 1.034 31 V CA -0.440 61.892 62.300 0.053 0.000 0.893 31 V CB 1.678 33.550 31.823 0.082 0.000 0.982 31 V HN 0.520 nan 8.190 nan 0.000 0.452 32 T N 2.701 117.273 114.554 0.031 0.000 2.882 32 T HA 0.167 4.517 4.350 -0.000 0.000 0.287 32 T C 1.426 176.148 174.700 0.036 0.000 1.014 32 T CA 0.095 62.209 62.100 0.023 0.000 1.049 32 T CB 1.330 70.208 68.868 0.017 0.000 1.001 32 T HN 0.889 nan 8.240 nan 0.000 0.525 33 S N 1.108 116.826 115.700 0.031 0.000 2.383 33 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 33 S C 2.299 176.982 174.600 0.137 0.000 1.026 33 S CA 1.041 59.289 58.200 0.081 0.000 0.981 33 S CB -0.782 62.396 63.200 -0.037 0.000 0.818 33 S HN 0.784 nan 8.310 nan 0.000 0.472 34 S N 2.387 118.134 115.700 0.079 0.000 2.368 34 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 34 S C 2.044 176.659 174.600 0.025 0.000 1.030 34 S CA 1.060 59.295 58.200 0.059 0.000 0.999 34 S CB -0.790 62.434 63.200 0.040 0.000 0.844 34 S HN 0.615 nan 8.310 nan 0.000 0.459 35 Q N 0.784 120.600 119.800 0.026 0.000 2.084 35 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 35 Q C 2.297 178.301 176.000 0.006 0.000 0.978 35 Q CA 1.459 57.271 55.803 0.016 0.000 0.844 35 Q CB -0.400 28.352 28.738 0.022 0.000 0.898 35 Q HN 0.560 nan 8.270 nan 0.000 0.426 36 L N 0.389 121.625 121.223 0.021 0.000 1.976 36 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 36 L C 2.311 179.141 176.870 -0.067 0.000 1.071 36 L CA 1.017 55.863 54.840 0.009 0.000 0.746 36 L CB -0.234 41.861 42.059 0.060 0.000 0.890 36 L HN 0.256 nan 8.230 nan 0.000 0.432 37 L N -1.120 120.036 121.223 -0.110 0.000 2.129 37 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 37 L C 2.660 179.307 176.870 -0.370 0.000 1.087 37 L CA 1.837 56.463 54.840 -0.357 0.000 0.757 37 L CB -0.273 41.520 42.059 -0.444 0.000 0.896 37 L HN 0.355 nan 8.230 nan 0.000 0.434 38 S N -1.371 114.233 115.700 -0.161 0.000 2.368 38 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 38 S C 1.805 176.374 174.600 -0.052 0.000 1.030 38 S CA 1.484 59.639 58.200 -0.075 0.000 0.999 38 S CB -0.231 62.958 63.200 -0.018 0.000 0.844 38 S HN 0.347 nan 8.310 nan 0.000 0.459 39 V N 2.498 122.380 119.914 -0.052 0.000 2.667 39 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 39 V C 2.733 178.805 176.094 -0.037 0.000 1.065 39 V CA 1.351 63.637 62.300 -0.023 0.000 1.083 39 V CB -0.768 31.052 31.823 -0.005 0.000 0.692 39 V HN 0.391 nan 8.190 nan 0.000 0.468 40 R N 0.097 120.535 120.500 -0.103 0.000 2.070 40 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 40 R C 2.324 178.608 176.300 -0.028 0.000 1.137 40 R CA 1.942 57.976 56.100 -0.110 0.000 0.945 40 R CB -0.598 29.567 30.300 -0.225 0.000 0.845 40 R HN 0.520 nan 8.270 nan 0.000 0.430 41 H N 0.582 119.617 119.070 -0.058 0.000 2.387 41 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 41 H C 2.004 177.300 175.328 -0.054 0.000 1.090 41 H CA 1.382 57.394 56.048 -0.060 0.000 1.332 41 H CB -0.233 29.495 29.762 -0.057 0.000 1.386 41 H HN 0.384 nan 8.280 nan 0.000 0.516 42 Q N 0.052 119.900 119.800 0.081 0.000 2.061 42 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 42 Q C 2.280 178.282 176.000 0.004 0.000 0.984 42 Q CA 1.511 57.333 55.803 0.032 0.000 0.846 42 Q CB -0.115 28.638 28.738 0.026 0.000 0.902 42 Q HN 0.305 nan 8.270 nan 0.000 0.421 43 L N 0.347 121.573 121.223 0.004 0.000 2.017 43 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 43 L C 2.168 178.986 176.870 -0.087 0.000 1.073 43 L CA 2.277 57.108 54.840 -0.016 0.000 0.745 43 L CB -0.895 41.174 42.059 0.017 0.000 0.894 43 L HN 0.202 nan 8.230 nan 0.000 0.432 44 A N -0.784 122.002 122.820 -0.056 0.000 1.902 44 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 44 A C 2.268 179.770 177.584 -0.137 0.000 1.181 44 A CA 1.770 53.751 52.037 -0.093 0.000 0.623 44 A CB -0.720 18.266 19.000 -0.024 0.000 0.818 44 A HN 0.563 nan 8.150 nan 0.000 0.443 45 E N 0.299 120.441 120.200 -0.098 0.000 2.208 45 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 45 E C 1.958 178.474 176.600 -0.139 0.000 0.988 45 E CA 1.383 57.721 56.400 -0.103 0.000 0.828 45 E CB -0.117 29.546 29.700 -0.062 0.000 0.763 45 E HN 0.693 nan 8.360 nan 0.000 0.478 46 S N -1.059 114.539 115.700 -0.170 0.000 2.524 46 S HA 0.306 4.776 4.470 -0.000 0.000 0.215 46 S C 1.069 175.376 174.600 -0.489 0.000 0.986 46 S CA 0.023 58.102 58.200 -0.201 0.000 0.911 46 S CB 0.635 63.783 63.200 -0.087 0.000 0.805 46 S HN 0.232 nan 8.310 nan 0.000 0.501 47 A N 1.355 123.750 122.820 -0.707 0.000 3.037 47 A HA 0.635 4.955 4.320 -0.000 0.000 0.272 47 A C 0.693 177.637 177.584 -1.066 0.000 1.723 47 A CA -0.062 51.074 52.037 -1.502 0.000 1.413 47 A CB -1.186 17.253 19.000 -0.934 0.000 1.112 47 A HN 0.853 nan 8.150 nan 0.000 0.606 48 G N 2.186 110.490 108.800 -0.826 0.000 3.332 48 G HA2 0.439 4.399 3.960 -0.000 0.000 0.300 48 G HA3 0.439 4.399 3.960 -0.000 0.000 0.300 48 G C -0.369 174.522 174.900 -0.015 0.000 2.973 48 G CA -0.631 44.311 45.100 -0.263 0.000 0.684 48 G HN 1.030 nan 8.290 nan 0.000 0.317 49 L N 1.163 122.522 121.223 0.227 0.000 2.514 49 L HA 0.534 4.874 4.340 -0.000 0.000 0.280 49 L C -1.614 175.350 176.870 0.156 0.000 1.223 49 L CA -1.328 53.676 54.840 0.274 0.000 0.864 49 L CB -0.057 42.234 42.059 0.386 0.000 1.118 49 L HN 0.160 nan 8.230 nan 0.000 0.494 50 P HA 0.132 nan 4.420 nan 0.000 0.271 50 P C 0.205 177.536 177.300 0.052 0.000 1.244 50 P CA -0.310 62.827 63.100 0.062 0.000 0.793 50 P CB 0.722 32.454 31.700 0.054 0.000 0.984 51 R N 0.674 121.181 120.500 0.011 0.000 2.122 51 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 51 R C 1.837 178.111 176.300 -0.043 0.000 1.129 51 R CA 2.506 58.592 56.100 -0.023 0.000 0.925 51 R CB -0.904 29.370 30.300 -0.044 0.000 0.850 51 R HN 0.653 nan 8.270 nan 0.000 0.431 52 D N -0.103 120.273 120.400 -0.039 0.000 2.351 52 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 52 D C 1.491 177.777 176.300 -0.023 0.000 0.968 52 D CA 1.185 55.140 54.000 -0.075 0.000 0.899 52 D CB -0.175 40.632 40.800 0.012 0.000 0.907 52 D HN 0.358 nan 8.370 nan 0.000 0.514 53 Q N -1.171 118.650 119.800 0.036 0.000 2.089 53 Q HA -0.087 4.253 4.340 -0.000 0.000 0.195 53 Q C 2.038 178.041 176.000 0.004 0.000 0.963 53 Q CA 0.729 56.574 55.803 0.071 0.000 0.834 53 Q CB -0.124 28.665 28.738 0.084 0.000 0.906 53 Q HN 0.445 nan 8.270 nan 0.000 0.452 54 H N 1.073 120.082 119.070 -0.102 0.000 2.423 54 H HA -0.080 4.476 4.556 0.000 0.000 0.297 54 H C 1.804 177.019 175.328 -0.190 0.000 1.075 54 H CA 1.247 57.196 56.048 -0.165 0.000 1.342 54 H CB 0.351 30.028 29.762 -0.141 0.000 1.395 54 H HN 0.328 nan 8.280 nan 0.000 0.530 55 E N 0.002 120.129 120.200 -0.121 0.000 2.130 55 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 55 E C 0.378 176.726 176.600 -0.421 0.000 0.998 55 E CA 1.059 57.239 56.400 -0.366 0.000 0.806 55 E CB -0.100 29.191 29.700 -0.682 0.000 0.738 55 E HN 0.434 nan 8.360 nan 0.000 0.459 56 F N -0.553 119.379 119.950 -0.030 0.000 2.850 56 F HA 0.163 4.691 4.527 0.000 0.000 0.306 56 F C 0.877 176.616 175.800 -0.101 0.000 1.162 56 F CA -0.722 57.248 58.000 -0.051 0.000 1.327 56 F CB 1.099 40.079 39.000 -0.034 0.000 0.953 56 F HN -0.111 nan 8.300 nan 0.000 0.507 57 V N -1.725 118.150 119.914 -0.065 0.000 3.455 57 V HA -0.013 4.107 4.120 -0.000 0.000 0.250 57 V C 1.670 177.681 176.094 -0.138 0.000 1.230 57 V CA 0.867 63.056 62.300 -0.184 0.000 1.105 57 V CB 0.924 32.447 31.823 -0.500 0.000 0.850 57 V HN 0.276 nan 8.190 nan 0.000 0.461 58 S N -0.962 114.680 115.700 -0.098 0.000 2.572 58 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 58 S C 1.417 176.027 174.600 0.017 0.000 0.963 58 S CA 0.645 58.828 58.200 -0.028 0.000 0.939 58 S CB 0.141 63.345 63.200 0.007 0.000 0.804 58 S HN 0.510 nan 8.310 nan 0.000 0.480 59 S N 0.124 115.856 115.700 0.052 0.000 2.918 59 S HA 0.287 4.757 4.470 -0.000 0.000 0.264 59 S C 0.318 174.987 174.600 0.115 0.000 1.078 59 S CA -0.323 57.939 58.200 0.103 0.000 0.918 59 S CB 0.411 63.710 63.200 0.164 0.000 0.882 59 S HN 0.311 nan 8.310 nan 0.000 0.466 60 Q N 1.334 121.213 119.800 0.132 0.000 2.366 60 Q HA 0.428 4.768 4.340 -0.000 0.000 0.356 60 Q C -0.658 175.360 176.000 0.030 0.000 0.866 60 Q CA -0.205 55.633 55.803 0.059 0.000 1.109 60 Q CB 1.025 29.764 28.738 0.001 0.000 1.361 60 Q HN 0.410 nan 8.270 nan 0.000 0.404 61 A N 2.897 125.728 122.820 0.018 0.000 2.532 61 A HA 0.057 4.377 4.320 -0.000 0.000 0.269 61 A C -0.885 176.697 177.584 -0.003 0.000 1.079 61 A CA -0.480 51.555 52.037 -0.004 0.000 0.800 61 A CB -0.034 18.961 19.000 -0.008 0.000 1.000 61 A HN 0.174 nan 8.150 nan 0.000 0.522 62 P HA -0.179 nan 4.420 nan 0.000 0.216 62 P C 0.696 177.994 177.300 -0.004 0.000 1.157 62 P CA 1.500 64.597 63.100 -0.005 0.000 0.880 62 P CB 0.296 31.998 31.700 0.004 0.000 0.791 63 Q N -2.809 116.991 119.800 -0.000 0.000 2.962 63 Q HA 0.353 4.693 4.340 -0.000 0.000 0.371 63 Q C 1.209 177.210 176.000 0.001 0.000 0.809 63 Q CA -0.411 55.392 55.803 -0.000 0.000 0.839 63 Q CB 0.125 28.863 28.738 0.001 0.000 2.192 63 Q HN -0.235 nan 8.270 nan 0.000 0.337 64 S N -0.598 115.103 115.700 0.001 0.000 2.527 64 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 64 S C 1.672 176.273 174.600 0.002 0.000 1.059 64 S CA 0.069 58.271 58.200 0.003 0.000 0.919 64 S CB 0.117 63.318 63.200 0.002 0.000 0.805 64 S HN 0.400 nan 8.310 nan 0.000 0.500 65 L N 1.080 122.303 121.223 -0.001 0.000 2.263 65 L HA 0.006 4.346 4.340 -0.000 0.000 0.216 65 L C 1.372 178.240 176.870 -0.003 0.000 1.111 65 L CA 0.960 55.798 54.840 -0.004 0.000 0.773 65 L CB -0.216 41.838 42.059 -0.007 0.000 0.906 65 L HN 0.070 nan 8.230 nan 0.000 0.439 66 R N -0.183 120.319 120.500 0.004 0.000 3.081 66 R HA 0.056 4.396 4.340 -0.000 0.000 0.280 66 R C 0.988 177.306 176.300 0.031 0.000 1.372 66 R CA 0.029 56.136 56.100 0.012 0.000 1.242 66 R CB -0.726 29.580 30.300 0.009 0.000 1.316 66 R HN 0.387 nan 8.270 nan 0.000 0.585 67 N N -0.156 118.558 118.700 0.024 0.000 2.494 67 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 67 N C 1.034 176.555 175.510 0.020 0.000 1.076 67 N CA 0.026 53.098 53.050 0.037 0.000 0.908 67 N CB 0.121 38.619 38.487 0.019 0.000 0.967 67 N HN 0.133 nan 8.380 nan 0.000 0.449 68 R N 0.148 120.645 120.500 -0.005 0.000 2.228 68 R HA -0.264 4.076 4.340 -0.000 0.000 0.259 68 R C 1.660 177.914 176.300 -0.077 0.000 1.183 68 R CA 1.472 57.541 56.100 -0.052 0.000 1.002 68 R CB -0.377 29.891 30.300 -0.053 0.000 0.879 68 R HN 0.451 nan 8.270 nan 0.000 0.467 69 Y N 1.372 121.600 120.300 -0.120 0.000 2.084 69 Y HA -0.146 4.404 4.550 -0.000 0.000 0.279 69 Y C 1.960 177.829 175.900 -0.052 0.000 1.119 69 Y CA 1.492 59.513 58.100 -0.132 0.000 1.101 69 Y CB -0.408 38.002 38.460 -0.083 0.000 0.989 69 Y HN -0.048 nan 8.280 nan 0.000 0.484 70 N N 0.749 119.379 118.700 -0.117 0.000 2.381 70 N HA -0.169 4.571 4.740 -0.000 0.000 0.182 70 N C 1.247 176.714 175.510 -0.072 0.000 1.025 70 N CA 1.018 53.986 53.050 -0.138 0.000 0.888 70 N CB -0.346 38.169 38.487 0.047 0.000 0.965 70 N HN 0.518 nan 8.380 nan 0.000 0.438 71 N N 0.964 119.622 118.700 -0.070 0.000 2.171 71 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 71 N C 1.826 177.295 175.510 -0.067 0.000 1.021 71 N CA 0.361 53.383 53.050 -0.047 0.000 0.854 71 N CB -0.288 38.169 38.487 -0.051 0.000 0.994 71 N HN 0.193 nan 8.380 nan 0.000 0.426 72 L N 0.334 121.446 121.223 -0.185 0.000 2.056 72 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 72 L C 2.162 178.955 176.870 -0.128 0.000 1.078 72 L CA 1.455 56.139 54.840 -0.260 0.000 0.749 72 L CB -0.976 40.747 42.059 -0.560 0.000 0.901 72 L HN 0.088 nan 8.230 nan 0.000 0.433 73 Y N 0.528 120.653 120.300 -0.290 0.000 2.053 73 Y HA -0.352 4.198 4.550 -0.000 0.000 0.277 73 Y C 2.974 178.894 175.900 0.034 0.000 1.159 73 Y CA 2.677 60.737 58.100 -0.066 0.000 1.125 73 Y CB -0.616 37.693 38.460 -0.252 0.000 0.969 73 Y HN 0.505 nan 8.280 nan 0.000 0.492 74 S N -0.924 114.875 115.700 0.164 0.000 2.370 74 S HA -0.326 4.143 4.470 -0.000 0.000 0.226 74 S C 2.159 176.787 174.600 0.046 0.000 1.033 74 S CA 1.581 59.843 58.200 0.104 0.000 1.011 74 S CB -1.163 62.097 63.200 0.099 0.000 0.852 74 S HN 0.732 nan 8.310 nan 0.000 0.457 75 H N 1.919 120.971 119.070 -0.030 0.000 2.352 75 H HA -0.074 4.482 4.556 0.000 0.000 0.299 75 H C 1.809 177.120 175.328 -0.028 0.000 1.097 75 H CA 2.063 58.091 56.048 -0.034 0.000 1.311 75 H CB -0.774 28.957 29.762 -0.050 0.000 1.377 75 H HN 0.514 nan 8.280 nan 0.000 0.504 76 T N 1.663 116.282 114.554 0.108 0.000 2.833 76 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 76 T C 2.083 176.739 174.700 -0.073 0.000 1.054 76 T CA 1.024 63.173 62.100 0.083 0.000 1.135 76 T CB 0.010 69.014 68.868 0.226 0.000 0.869 76 T HN 0.379 nan 8.240 nan 0.000 0.466 77 Q N 1.196 120.919 119.800 -0.127 0.000 2.020 77 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 77 Q C 2.578 178.517 176.000 -0.103 0.000 0.982 77 Q CA 1.399 57.132 55.803 -0.117 0.000 0.838 77 Q CB -0.365 28.323 28.738 -0.083 0.000 0.899 77 Q HN 0.428 nan 8.270 nan 0.000 0.423 78 R N 0.028 120.450 120.500 -0.130 0.000 2.103 78 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 78 R C 2.467 178.659 176.300 -0.181 0.000 1.142 78 R CA 1.932 57.936 56.100 -0.159 0.000 0.960 78 R CB -0.600 29.575 30.300 -0.209 0.000 0.858 78 R HN 0.273 nan 8.270 nan 0.000 0.439 79 T N 0.818 115.233 114.554 -0.231 0.000 2.737 79 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 79 T C 1.787 176.436 174.700 -0.085 0.000 1.038 79 T CA 1.101 63.102 62.100 -0.164 0.000 1.144 79 T CB -0.177 68.623 68.868 -0.113 0.000 0.866 79 T HN 0.103 nan 8.240 nan 0.000 0.434 80 L N 0.829 122.009 121.223 -0.071 0.000 2.083 80 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 80 L C 2.554 179.397 176.870 -0.045 0.000 1.083 80 L CA 1.096 55.906 54.840 -0.051 0.000 0.752 80 L CB -0.520 41.508 42.059 -0.051 0.000 0.899 80 L HN 0.174 nan 8.230 nan 0.000 0.433 81 D N -0.356 120.014 120.400 -0.051 0.000 2.084 81 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 81 D C 2.125 178.405 176.300 -0.033 0.000 0.990 81 D CA 1.324 55.302 54.000 -0.037 0.000 0.826 81 D CB -0.023 40.753 40.800 -0.040 0.000 0.971 81 D HN 0.140 nan 8.370 nan 0.000 0.453 82 M N 0.891 120.462 119.600 -0.048 0.000 2.159 82 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 82 M C 1.892 178.176 176.300 -0.026 0.000 1.063 82 M CA 0.981 56.254 55.300 -0.045 0.000 1.110 82 M CB -0.392 32.170 32.600 -0.065 0.000 1.374 82 M HN -0.001 nan 8.290 nan 0.000 0.411 83 A N -0.411 122.393 122.820 -0.027 0.000 1.898 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 83 A C 1.936 179.528 177.584 0.012 0.000 1.181 83 A CA 1.992 54.021 52.037 -0.013 0.000 0.620 83 A CB -0.915 18.066 19.000 -0.031 0.000 0.819 83 A HN 0.503 nan 8.150 nan 0.000 0.442 84 D N -0.793 119.608 120.400 0.001 0.000 2.117 84 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 84 D C 1.929 178.271 176.300 0.071 0.000 0.982 84 D CA 1.445 55.459 54.000 0.024 0.000 0.828 84 D CB -0.302 40.501 40.800 0.006 0.000 0.967 84 D HN 0.505 nan 8.370 nan 0.000 0.464 85 M N 0.432 120.056 119.600 0.041 0.000 2.065 85 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 85 M C 2.179 178.526 176.300 0.078 0.000 1.071 85 M CA 1.417 56.742 55.300 0.042 0.000 1.109 85 M CB 0.029 32.629 32.600 -0.000 0.000 1.313 85 M HN -0.173 nan 8.290 nan 0.000 0.408 86 Q N -0.243 119.597 119.800 0.066 0.000 2.118 86 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 86 Q C 2.030 178.122 176.000 0.154 0.000 0.998 86 Q CA 2.125 57.990 55.803 0.103 0.000 0.872 86 Q CB -0.900 27.877 28.738 0.065 0.000 0.925 86 Q HN 0.694 nan 8.270 nan 0.000 0.414 87 H N 0.346 119.439 119.070 0.038 0.000 2.270 87 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 87 H C 2.094 177.444 175.328 0.036 0.000 1.077 87 H CA 1.748 57.809 56.048 0.020 0.000 1.294 87 H CB 0.237 29.992 29.762 -0.013 0.000 1.371 87 H HN 0.171 nan 8.280 nan 0.000 0.491 88 R N -0.657 119.896 120.500 0.087 0.000 2.103 88 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 88 R C 2.392 178.705 176.300 0.022 0.000 1.142 88 R CA 1.819 57.939 56.100 0.034 0.000 0.960 88 R CB -0.598 29.755 30.300 0.088 0.000 0.858 88 R HN 0.399 nan 8.270 nan 0.000 0.439 89 Y N 1.069 121.338 120.300 -0.053 0.000 2.181 89 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 89 Y C 2.157 178.012 175.900 -0.074 0.000 1.146 89 Y CA 1.585 59.655 58.100 -0.050 0.000 1.164 89 Y CB -0.150 38.291 38.460 -0.031 0.000 0.982 89 Y HN -0.059 nan 8.280 nan 0.000 0.515 90 M N -1.015 118.487 119.600 -0.163 0.000 2.099 90 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 90 M C 1.949 178.085 176.300 -0.272 0.000 1.067 90 M CA 2.206 57.351 55.300 -0.258 0.000 1.124 90 M CB -0.582 31.933 32.600 -0.141 0.000 1.353 90 M HN 0.113 nan 8.290 nan 0.000 0.410 91 T N -0.285 114.089 114.554 -0.300 0.000 2.849 91 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 91 T C 1.435 176.030 174.700 -0.174 0.000 1.066 91 T CA 1.508 63.449 62.100 -0.265 0.000 1.130 91 T CB -0.458 68.199 68.868 -0.351 0.000 0.864 91 T HN 0.772 nan 8.240 nan 0.000 0.481 92 G N 0.173 108.870 108.800 -0.172 0.000 2.176 92 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 92 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 92 G C 1.041 175.901 174.900 -0.066 0.000 0.986 92 G CA 0.288 45.313 45.100 -0.125 0.000 0.643 92 G HN 0.715 nan 8.290 nan 0.000 0.522 93 A N -0.602 122.185 122.820 -0.055 0.000 1.969 93 A HA 0.547 4.867 4.320 -0.000 0.000 0.218 93 A C 1.516 179.108 177.584 0.014 0.000 1.169 93 A CA 2.499 54.528 52.037 -0.014 0.000 0.635 93 A CB -0.065 18.935 19.000 -0.001 0.000 0.810 93 A HN 1.753 nan 8.150 nan 0.000 0.445 94 S N -3.477 112.244 115.700 0.035 0.000 2.588 94 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 94 S C 0.385 175.063 174.600 0.130 0.000 1.130 94 S CA 0.105 58.346 58.200 0.069 0.000 0.855 94 S CB 1.609 64.853 63.200 0.073 0.000 1.116 94 S HN 0.578 nan 8.310 nan 0.000 0.472 95 G N 1.512 110.387 108.800 0.125 0.000 3.502 95 G HA2 0.310 4.270 3.960 -0.000 0.000 0.267 95 G HA3 0.310 4.270 3.960 -0.000 0.000 0.267 95 G C -0.151 174.847 174.900 0.164 0.000 1.090 95 G CA -0.190 45.017 45.100 0.179 0.000 0.795 95 G HN 0.614 nan 8.290 nan 0.000 0.535 96 I N 1.967 122.598 120.570 0.102 0.000 2.281 96 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 96 I C 0.203 176.146 176.117 -0.290 0.000 1.085 96 I CA -0.514 60.758 61.300 -0.048 0.000 1.257 96 I CB 0.852 38.831 38.000 -0.035 0.000 1.430 96 I HN 0.096 nan 8.210 nan 0.000 0.489 97 N N 9.148 127.488 118.700 -0.600 0.000 2.431 97 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 97 N C -1.358 173.848 175.510 -0.506 0.000 1.184 97 N CA -1.142 51.229 53.050 -1.132 0.000 0.943 97 N CB 1.184 39.105 38.487 -0.942 0.000 1.080 97 N HN 0.373 nan 8.380 nan 0.000 0.477 98 P HA -0.013 nan 4.420 nan 0.000 0.222 98 P C 0.757 177.964 177.300 -0.156 0.000 1.147 98 P CA 1.404 64.386 63.100 -0.197 0.000 0.790 98 P CB 0.223 31.844 31.700 -0.131 0.000 0.780 99 G N -1.236 107.460 108.800 -0.173 0.000 2.231 99 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.206 99 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.206 99 G C 0.123 174.971 174.900 -0.087 0.000 0.996 99 G CA 0.233 45.264 45.100 -0.115 0.000 0.645 99 G HN 0.470 nan 8.290 nan 0.000 0.498 100 M N 0.330 119.876 119.600 -0.090 0.000 2.690 100 M HA 0.848 5.328 4.480 -0.000 0.000 0.302 100 M C -0.565 175.685 176.300 -0.083 0.000 1.234 100 M CA -1.477 53.772 55.300 -0.086 0.000 0.853 100 M CB 0.808 33.351 32.600 -0.096 0.000 1.748 100 M HN -0.095 nan 8.290 nan 0.000 0.469 101 L N 2.249 123.399 121.223 -0.122 0.000 2.453 101 L HA 0.317 4.657 4.340 -0.000 0.000 0.261 101 L C -1.416 175.377 176.870 -0.130 0.000 1.179 101 L CA -1.380 53.401 54.840 -0.099 0.000 0.813 101 L CB -0.100 41.907 42.059 -0.088 0.000 1.110 101 L HN 0.534 nan 8.230 nan 0.000 0.466 102 P HA -0.158 nan 4.420 nan 0.000 0.216 102 P C 1.448 178.749 177.300 0.002 0.000 1.150 102 P CA 1.364 64.474 63.100 0.017 0.000 0.837 102 P CB -0.066 31.676 31.700 0.070 0.000 0.786 103 H N -0.408 118.677 119.070 0.025 0.000 2.524 103 H HA 0.073 4.629 4.556 -0.000 0.000 0.282 103 H C 1.183 176.522 175.328 0.019 0.000 1.016 103 H CA 0.893 56.953 56.048 0.020 0.000 1.270 103 H CB -0.488 29.285 29.762 0.017 0.000 1.394 103 H HN 0.216 nan 8.280 nan 0.000 0.568 104 E N 0.762 120.638 120.200 -0.540 0.000 2.216 104 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 104 E C 1.723 178.252 176.600 -0.118 0.000 0.988 104 E CA 0.190 56.395 56.400 -0.324 0.000 0.834 104 E CB 0.158 29.653 29.700 -0.341 0.000 0.772 104 E HN 0.611 nan 8.360 nan 0.000 0.479 105 N N 0.938 119.585 118.700 -0.089 0.000 2.207 105 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 105 N C 2.323 177.829 175.510 -0.006 0.000 1.020 105 N CA 1.479 54.507 53.050 -0.037 0.000 0.858 105 N CB 0.057 38.528 38.487 -0.026 0.000 0.991 105 N HN 0.111 nan 8.380 nan 0.000 0.427 106 V N 0.182 120.102 119.914 0.010 0.000 2.343 106 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 106 V C 1.494 177.613 176.094 0.041 0.000 1.051 106 V CA 1.873 64.191 62.300 0.030 0.000 1.036 106 V CB -0.641 31.210 31.823 0.046 0.000 0.654 106 V HN -0.048 nan 8.190 nan 0.000 0.451 107 D N 0.349 120.777 120.400 0.047 0.000 2.264 107 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 107 D C 1.845 178.173 176.300 0.047 0.000 0.966 107 D CA 1.465 55.498 54.000 0.055 0.000 0.864 107 D CB -0.257 40.589 40.800 0.076 0.000 0.933 107 D HN 0.538 nan 8.370 nan 0.000 0.499 108 D N -0.458 119.964 120.400 0.037 0.000 2.162 108 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 108 D C 2.230 178.580 176.300 0.083 0.000 0.964 108 D CA 0.633 54.667 54.000 0.057 0.000 0.847 108 D CB -0.016 40.804 40.800 0.033 0.000 0.988 108 D HN 0.351 nan 8.370 nan 0.000 0.480 109 M N -1.293 118.344 119.600 0.061 0.000 2.486 109 M HA 0.221 4.701 4.480 -0.000 0.000 0.264 109 M C 1.773 178.119 176.300 0.077 0.000 1.125 109 M CA 0.454 55.798 55.300 0.074 0.000 1.144 109 M CB 0.118 32.744 32.600 0.043 0.000 1.353 109 M HN -0.253 nan 8.290 nan 0.000 0.466 110 R N 0.872 121.408 120.500 0.061 0.000 2.120 110 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 110 R C 2.477 178.817 176.300 0.066 0.000 1.123 110 R CA 1.649 57.784 56.100 0.059 0.000 0.975 110 R CB -0.522 29.807 30.300 0.049 0.000 0.866 110 R HN 0.513 nan 8.270 nan 0.000 0.446 111 S N 0.527 116.266 115.700 0.066 0.000 2.368 111 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 111 S C 2.015 176.657 174.600 0.071 0.000 1.029 111 S CA 1.107 59.341 58.200 0.057 0.000 0.988 111 S CB -0.009 63.220 63.200 0.049 0.000 0.838 111 S HN 0.412 nan 8.310 nan 0.000 0.462 112 A N 1.041 123.929 122.820 0.113 0.000 2.019 112 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 112 A C 2.017 179.750 177.584 0.249 0.000 1.164 112 A CA 1.232 53.369 52.037 0.166 0.000 0.644 112 A CB -0.662 18.480 19.000 0.236 0.000 0.805 112 A HN 0.633 nan 8.150 nan 0.000 0.449 113 I N -0.099 120.592 120.570 0.200 0.000 2.252 113 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 113 I C 2.568 178.803 176.117 0.196 0.000 1.102 113 I CA 1.717 63.144 61.300 0.212 0.000 1.385 113 I CB -0.651 37.421 38.000 0.120 0.000 1.064 113 I HN 0.292 nan 8.210 nan 0.000 0.414 114 T N -0.175 114.452 114.554 0.122 0.000 2.720 114 T HA -0.196 4.153 4.350 -0.000 0.000 0.268 114 T C 1.501 176.245 174.700 0.073 0.000 1.037 114 T CA 1.544 63.695 62.100 0.085 0.000 1.144 114 T CB -0.438 68.458 68.868 0.047 0.000 0.864 114 T HN 0.318 nan 8.240 nan 0.000 0.444 115 D N 0.184 120.607 120.400 0.039 0.000 2.149 115 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 115 D C 1.717 177.960 176.300 -0.095 0.000 0.990 115 D CA 0.954 54.911 54.000 -0.072 0.000 0.839 115 D CB -0.267 40.430 40.800 -0.172 0.000 0.948 115 D HN 0.566 nan 8.370 nan 0.000 0.460 116 W N 1.398 122.722 121.300 0.039 0.000 2.407 116 W HA -0.128 4.532 4.660 -0.000 0.000 0.305 116 W C 2.754 179.313 176.519 0.067 0.000 1.196 116 W CA 1.380 58.766 57.345 0.068 0.000 1.311 116 W CB -0.405 29.097 29.460 0.071 0.000 1.135 116 W HN -0.062 nan 8.180 nan 0.000 0.514 117 S N -0.797 115.073 115.700 0.284 0.000 2.547 117 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 117 S C 1.070 175.741 174.600 0.118 0.000 0.980 117 S CA 1.308 59.617 58.200 0.181 0.000 0.941 117 S CB -0.321 62.960 63.200 0.135 0.000 0.763 117 S HN 0.159 nan 8.310 nan 0.000 0.532 118 D N 0.973 121.426 120.400 0.088 0.000 2.259 118 D HA 0.165 4.805 4.640 -0.000 0.000 0.216 118 D C 1.956 178.278 176.300 0.038 0.000 0.961 118 D CA 0.536 54.559 54.000 0.039 0.000 0.878 118 D CB -0.212 40.588 40.800 -0.000 0.000 1.009 118 D HN 0.227 nan 8.370 nan 0.000 0.490 119 M N 0.785 120.405 119.600 0.034 0.000 2.073 119 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 119 M C 2.106 178.472 176.300 0.110 0.000 1.070 119 M CA 1.428 56.756 55.300 0.046 0.000 1.103 119 M CB -0.852 31.756 32.600 0.012 0.000 1.321 119 M HN -0.013 nan 8.290 nan 0.000 0.405 120 R N -0.545 120.056 120.500 0.167 0.000 2.120 120 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 120 R C 2.160 178.529 176.300 0.115 0.000 1.123 120 R CA 1.378 57.575 56.100 0.161 0.000 0.975 120 R CB -0.222 30.189 30.300 0.184 0.000 0.866 120 R HN 0.538 nan 8.270 nan 0.000 0.446 121 E N 0.339 120.597 120.200 0.096 0.000 2.051 121 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 121 E C 1.940 178.592 176.600 0.087 0.000 0.979 121 E CA 0.813 57.262 56.400 0.082 0.000 0.803 121 E CB 0.013 29.746 29.700 0.056 0.000 0.761 121 E HN 0.319 nan 8.360 nan 0.000 0.451 122 A N 1.030 123.884 122.820 0.058 0.000 1.940 122 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 122 A C 2.145 179.782 177.584 0.088 0.000 1.176 122 A CA 1.183 53.249 52.037 0.047 0.000 0.631 122 A CB -0.587 18.420 19.000 0.012 0.000 0.814 122 A HN 0.279 nan 8.150 nan 0.000 0.446 123 L N -1.633 119.640 121.223 0.082 0.000 2.044 123 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 123 L C 2.798 179.721 176.870 0.089 0.000 1.075 123 L CA 1.524 56.409 54.840 0.076 0.000 0.747 123 L CB -0.580 41.518 42.059 0.064 0.000 0.903 123 L HN 0.406 nan 8.230 nan 0.000 0.435 124 Q N -0.531 119.329 119.800 0.100 0.000 2.112 124 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 124 Q C 2.252 178.301 176.000 0.082 0.000 0.987 124 Q CA 1.851 57.708 55.803 0.090 0.000 0.858 124 Q CB -0.255 28.538 28.738 0.092 0.000 0.905 124 Q HN 0.441 nan 8.270 nan 0.000 0.420 125 H N -1.091 117.991 119.070 0.020 0.000 2.276 125 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 125 H C 1.671 176.998 175.328 -0.001 0.000 1.073 125 H CA 1.706 57.759 56.048 0.009 0.000 1.311 125 H CB -0.131 29.636 29.762 0.009 0.000 1.379 125 H HN 0.377 nan 8.280 nan 0.000 0.494 126 A N 1.904 124.821 122.820 0.160 0.000 1.972 126 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 126 A C 2.693 180.272 177.584 -0.008 0.000 1.169 126 A CA 1.952 54.038 52.037 0.083 0.000 0.635 126 A CB -0.776 18.272 19.000 0.081 0.000 0.810 126 A HN 0.698 nan 8.150 nan 0.000 0.446 127 M N -0.960 118.633 119.600 -0.012 0.000 2.349 127 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 127 M C 1.316 177.557 176.300 -0.100 0.000 1.076 127 M CA 1.371 56.636 55.300 -0.057 0.000 1.126 127 M CB -0.495 32.097 32.600 -0.012 0.000 1.392 127 M HN 0.217 nan 8.290 nan 0.000 0.440 128 G N 2.706 111.451 108.800 -0.092 0.000 3.102 128 G HA2 0.459 4.419 3.960 -0.000 0.000 0.264 128 G HA3 0.459 4.419 3.960 -0.000 0.000 0.264 128 G C -0.648 174.168 174.900 -0.139 0.000 0.788 128 G CA -0.294 44.738 45.100 -0.113 0.000 2.029 128 G HN 0.509 nan 8.290 nan 0.000 0.608 129 I N 0.000 120.498 120.570 -0.120 0.000 2.984 129 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 129 I CA 0.000 61.238 61.300 -0.104 0.000 1.566 129 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494