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 1r1p_1_B DATA FIRST_RESID 50 DATA SEQUENCE GSFIDIEFPE WFHEGLSRHQ AENLLMGKDI GFFIIRASQS SPGDFSISVR DATA SEQUENCE HEDDVQHFKV MRDTKGNYFL WTEKFPSLNK LVDYYRTTSI SKQKQVFLRD 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 50 G HA2 0.000 nan 3.960 nan 0.000 0.244 50 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 50 G C 0.000 174.813 174.900 -0.145 0.000 0.946 50 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 51 S N -0.994 114.612 115.700 -0.157 0.000 2.627 51 S HA 0.778 5.248 4.470 0.000 0.000 0.283 51 S C -0.921 173.531 174.600 -0.246 0.000 1.127 51 S CA -0.801 57.279 58.200 -0.200 0.000 0.863 51 S CB 1.693 64.863 63.200 -0.050 0.000 1.121 51 S HN 0.627 nan 8.310 nan 0.000 0.479 52 F N 1.199 121.154 119.950 0.008 0.000 2.563 52 F HA 0.363 4.890 4.527 0.000 0.000 0.363 52 F C 0.736 176.540 175.800 0.007 0.000 1.123 52 F CA -0.464 57.542 58.000 0.010 0.000 1.307 52 F CB 0.126 39.132 39.000 0.010 0.000 1.115 52 F HN 0.366 nan 8.300 nan 0.000 0.592 53 I N 1.296 121.990 120.570 0.207 0.000 3.217 53 I HA 0.161 4.331 4.170 0.000 0.000 0.308 53 I C 0.110 176.286 176.117 0.097 0.000 1.091 53 I CA -0.999 60.367 61.300 0.111 0.000 1.013 53 I CB 1.263 39.299 38.000 0.060 0.000 1.250 53 I HN 0.398 nan 8.210 nan 0.000 0.496 54 D N 3.696 124.131 120.400 0.057 0.000 2.551 54 D HA 0.142 4.782 4.640 0.000 0.000 0.223 54 D C 0.291 176.610 176.300 0.032 0.000 1.144 54 D CA -0.150 53.873 54.000 0.038 0.000 1.025 54 D CB -0.098 40.716 40.800 0.024 0.000 1.085 54 D HN 0.125 nan 8.370 nan 0.000 0.506 55 I N 0.746 121.345 120.570 0.048 0.000 2.996 55 I HA -0.118 4.052 4.170 0.000 0.000 0.311 55 I C 0.949 177.088 176.117 0.037 0.000 1.219 55 I CA 1.068 62.402 61.300 0.056 0.000 1.452 55 I CB -0.032 38.038 38.000 0.117 0.000 1.319 55 I HN 0.184 nan 8.210 nan 0.000 0.564 56 E N 6.450 126.658 120.200 0.012 0.000 2.402 56 E HA 0.287 4.637 4.350 0.000 0.000 0.244 56 E C -1.726 174.848 176.600 -0.043 0.000 0.945 56 E CA -0.416 55.973 56.400 -0.017 0.000 0.774 56 E CB 1.229 30.900 29.700 -0.048 0.000 1.296 56 E HN 0.520 nan 8.360 nan 0.000 0.414 57 F N 5.834 125.702 119.950 -0.137 0.000 2.359 57 F HA 0.359 4.886 4.527 0.000 0.000 0.370 57 F C -1.971 173.697 175.800 -0.220 0.000 1.077 57 F CA -1.975 55.948 58.000 -0.128 0.000 1.136 57 F CB 0.932 39.897 39.000 -0.060 0.000 1.387 57 F HN 0.207 nan 8.300 nan 0.000 0.468 58 P HA 0.052 nan 4.420 nan 0.000 0.270 58 P C 0.026 177.088 177.300 -0.398 0.000 1.223 58 P CA 0.046 62.845 63.100 -0.503 0.000 0.785 58 P CB 0.883 31.829 31.700 -1.258 0.000 0.923 59 E N 0.777 120.764 120.200 -0.356 0.000 2.204 59 E HA -0.127 4.223 4.350 0.000 0.000 0.195 59 E C 1.380 177.963 176.600 -0.028 0.000 0.990 59 E CA 1.404 57.733 56.400 -0.119 0.000 0.821 59 E CB -0.581 29.112 29.700 -0.012 0.000 0.750 59 E HN 0.655 nan 8.360 nan 0.000 0.477 60 W N -0.634 120.668 121.300 0.002 0.000 3.290 60 W HA 0.325 4.985 4.660 0.000 0.000 0.287 60 W C -0.213 176.402 176.519 0.161 0.000 1.288 60 W CA -0.811 56.479 57.345 -0.093 0.000 1.725 60 W CB -0.427 28.658 29.460 -0.626 0.000 1.103 60 W HN -0.132 nan 8.180 nan 0.000 0.670 61 F N 2.997 122.997 119.950 0.083 0.000 2.385 61 F HA 0.403 4.930 4.527 0.000 0.000 0.360 61 F C -0.798 175.200 175.800 0.330 0.000 1.122 61 F CA -1.381 56.761 58.000 0.237 0.000 1.090 61 F CB 0.362 39.361 39.000 -0.002 0.000 1.150 61 F HN 0.010 nan 8.300 nan 0.000 0.472 62 H N 4.632 123.589 119.070 -0.189 0.000 3.021 62 H HA 0.206 4.762 4.556 0.000 0.000 0.293 62 H C 0.583 175.784 175.328 -0.211 0.000 1.244 62 H CA -0.327 55.618 56.048 -0.173 0.000 1.596 62 H CB 0.905 30.657 29.762 -0.018 0.000 1.720 62 H HN 0.759 nan 8.280 nan 0.000 0.537 63 E N 2.493 122.632 120.200 -0.101 0.000 2.049 63 E HA -0.141 4.209 4.350 0.000 0.000 0.198 63 E C 1.939 178.541 176.600 0.003 0.000 1.007 63 E CA 1.466 57.837 56.400 -0.048 0.000 0.809 63 E CB 0.091 29.791 29.700 0.000 0.000 0.749 63 E HN 0.710 nan 8.360 nan 0.000 0.450 64 G N 0.244 109.091 108.800 0.079 0.000 3.141 64 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 64 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 64 G C 0.329 175.141 174.900 -0.146 0.000 1.170 64 G CA -0.367 44.728 45.100 -0.008 0.000 0.769 64 G HN 0.029 nan 8.290 nan 0.000 0.546 65 L N 2.741 123.756 121.223 -0.346 0.000 2.360 65 L HA 0.209 4.549 4.340 0.000 0.000 0.276 65 L C 1.089 177.853 176.870 -0.178 0.000 1.121 65 L CA -0.318 54.278 54.840 -0.408 0.000 0.845 65 L CB 1.076 42.804 42.059 -0.551 0.000 1.143 65 L HN 0.278 nan 8.230 nan 0.000 0.452 66 S N 4.482 120.100 115.700 -0.138 0.000 2.593 66 S HA 0.105 4.575 4.470 0.000 0.000 0.269 66 S C 1.183 175.729 174.600 -0.089 0.000 1.334 66 S CA -0.404 57.726 58.200 -0.116 0.000 1.015 66 S CB 1.219 64.356 63.200 -0.105 0.000 0.912 66 S HN 0.767 nan 8.310 nan 0.000 0.541 67 R N 0.348 120.756 120.500 -0.154 0.000 2.113 67 R HA -0.195 4.145 4.340 0.000 0.000 0.244 67 R C 1.797 178.124 176.300 0.044 0.000 1.142 67 R CA 2.174 58.186 56.100 -0.146 0.000 0.953 67 R CB -0.674 29.405 30.300 -0.368 0.000 0.860 67 R HN 0.852 nan 8.270 nan 0.000 0.438 68 H N 0.237 119.289 119.070 -0.029 0.000 2.387 68 H HA -0.075 4.481 4.556 0.000 0.000 0.299 68 H C 2.111 177.449 175.328 0.018 0.000 1.090 68 H CA 1.482 57.532 56.048 0.003 0.000 1.332 68 H CB -0.274 29.479 29.762 -0.014 0.000 1.386 68 H HN 0.418 nan 8.280 nan 0.000 0.516 69 Q N -0.108 119.756 119.800 0.107 0.000 2.079 69 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 69 Q C 2.523 178.561 176.000 0.063 0.000 0.974 69 Q CA 1.149 56.983 55.803 0.052 0.000 0.840 69 Q CB -0.032 28.695 28.738 -0.017 0.000 0.898 69 Q HN 0.440 nan 8.270 nan 0.000 0.430 70 A N 1.294 124.165 122.820 0.084 0.000 1.902 70 A HA -0.242 4.078 4.320 0.000 0.000 0.217 70 A C 1.824 179.503 177.584 0.158 0.000 1.181 70 A CA 1.525 53.638 52.037 0.126 0.000 0.623 70 A CB -0.418 18.690 19.000 0.180 0.000 0.818 70 A HN 0.334 nan 8.150 nan 0.000 0.443 71 E N -0.027 120.294 120.200 0.201 0.000 2.038 71 E HA -0.214 4.136 4.350 0.000 0.000 0.195 71 E C 1.892 178.554 176.600 0.103 0.000 1.000 71 E CA 1.318 57.820 56.400 0.170 0.000 0.803 71 E CB -0.237 29.582 29.700 0.198 0.000 0.750 71 E HN 0.551 nan 8.360 nan 0.000 0.448 72 N N 0.936 119.687 118.700 0.083 0.000 2.069 72 N HA -0.164 4.576 4.740 0.000 0.000 0.191 72 N C 1.893 177.432 175.510 0.048 0.000 1.031 72 N CA 0.780 53.860 53.050 0.050 0.000 0.852 72 N CB -0.432 38.077 38.487 0.037 0.000 1.018 72 N HN 0.133 nan 8.380 nan 0.000 0.423 73 L N 0.576 121.832 121.223 0.055 0.000 1.994 73 L HA -0.105 4.235 4.340 0.000 0.000 0.208 73 L C 1.959 178.859 176.870 0.049 0.000 1.071 73 L CA 1.189 56.057 54.840 0.047 0.000 0.745 73 L CB -0.264 41.830 42.059 0.058 0.000 0.892 73 L HN 0.166 nan 8.230 nan 0.000 0.431 74 L N -1.296 119.976 121.223 0.081 0.000 2.313 74 L HA -0.173 4.167 4.340 0.000 0.000 0.214 74 L C 2.489 179.408 176.870 0.082 0.000 1.119 74 L CA 0.183 55.082 54.840 0.099 0.000 0.809 74 L CB -0.253 41.893 42.059 0.146 0.000 0.933 74 L HN 0.309 nan 8.230 nan 0.000 0.449 75 M N -0.339 119.301 119.600 0.067 0.000 2.279 75 M HA -0.067 4.413 4.480 0.000 0.000 0.264 75 M C 2.091 178.411 176.300 0.034 0.000 1.062 75 M CA 1.250 56.582 55.300 0.053 0.000 1.099 75 M CB -1.500 31.126 32.600 0.044 0.000 1.394 75 M HN 0.241 nan 8.290 nan 0.000 0.426 76 G N -0.137 108.673 108.800 0.018 0.000 2.956 76 G HA2 -0.029 3.931 3.960 0.000 0.000 0.207 76 G HA3 -0.029 3.931 3.960 0.000 0.000 0.207 76 G C 0.711 175.589 174.900 -0.037 0.000 1.162 76 G CA 0.120 45.216 45.100 -0.008 0.000 0.796 76 G HN 0.323 nan 8.290 nan 0.000 0.527 77 K N -0.189 120.197 120.400 -0.024 0.000 2.400 77 K HA 0.346 4.666 4.320 0.000 0.000 0.246 77 K C -1.196 175.423 176.600 0.032 0.000 0.995 77 K CA -0.947 55.284 56.287 -0.093 0.000 0.840 77 K CB 1.533 33.944 32.500 -0.149 0.000 1.293 77 K HN -0.130 nan 8.250 nan 0.000 0.445 78 D N 1.110 121.557 120.400 0.078 0.000 2.344 78 D HA 0.157 4.797 4.640 0.000 0.000 0.244 78 D C 0.294 176.786 176.300 0.319 0.000 1.134 78 D CA -0.181 53.953 54.000 0.222 0.000 0.930 78 D CB 0.544 41.522 40.800 0.297 0.000 1.175 78 D HN 0.309 nan 8.370 nan 0.000 0.437 79 I N 1.069 121.755 120.570 0.194 0.000 2.996 79 I HA -0.070 4.100 4.170 0.000 0.000 0.310 79 I C 1.696 177.882 176.117 0.114 0.000 1.225 79 I CA 1.088 62.463 61.300 0.125 0.000 1.442 79 I CB -0.280 37.755 38.000 0.058 0.000 1.334 79 I HN 0.741 nan 8.210 nan 0.000 0.550 80 G N 5.251 114.082 108.800 0.052 0.000 2.234 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 80 G C 0.214 175.137 174.900 0.039 0.000 0.997 80 G CA -0.585 44.503 45.100 -0.019 0.000 0.623 80 G HN 0.451 nan 8.290 nan 0.000 0.514 81 F N 1.293 121.342 119.950 0.164 0.000 2.496 81 F HA 0.574 5.101 4.527 0.000 0.000 0.344 81 F C 0.797 176.759 175.800 0.270 0.000 1.155 81 F CA 0.803 58.923 58.000 0.200 0.000 1.302 81 F CB 0.457 39.522 39.000 0.108 0.000 1.159 81 F HN 0.340 nan 8.300 nan 0.000 0.595 82 F N 0.494 120.573 119.950 0.215 0.000 2.713 82 F HA 0.795 5.322 4.527 0.000 0.000 0.311 82 F C -1.919 174.025 175.800 0.239 0.000 1.141 82 F CA -1.707 56.375 58.000 0.136 0.000 0.939 82 F CB 1.095 40.073 39.000 -0.037 0.000 1.325 82 F HN 0.205 nan 8.300 nan 0.000 0.453 83 I N 2.761 123.520 120.570 0.316 0.000 2.569 83 I HA 0.429 4.599 4.170 0.000 0.000 0.290 83 I C -1.081 175.303 176.117 0.445 0.000 1.088 83 I CA -0.736 60.751 61.300 0.312 0.000 1.047 83 I CB 2.291 40.444 38.000 0.254 0.000 1.237 83 I HN 0.545 nan 8.210 nan 0.000 0.421 84 I N 6.693 127.596 120.570 0.554 0.000 2.331 84 I HA 0.453 4.623 4.170 0.000 0.000 0.292 84 I C -0.075 176.332 176.117 0.485 0.000 0.998 84 I CA -0.491 61.151 61.300 0.571 0.000 1.267 84 I CB 1.016 39.453 38.000 0.729 0.000 1.386 84 I HN 0.581 nan 8.210 nan 0.000 0.476 85 R N 4.910 125.655 120.500 0.408 0.000 2.808 85 R HA 0.831 5.171 4.340 0.000 0.000 0.272 85 R C -1.049 175.339 176.300 0.147 0.000 0.995 85 R CA -0.958 55.287 56.100 0.241 0.000 0.917 85 R CB 1.577 31.945 30.300 0.114 0.000 1.217 85 R HN 0.513 nan 8.270 nan 0.000 0.471 86 A N 1.548 124.288 122.820 -0.132 0.000 2.488 86 A HA 0.186 4.506 4.320 0.000 0.000 0.249 86 A C 0.360 177.782 177.584 -0.269 0.000 1.083 86 A CA -0.063 51.672 52.037 -0.504 0.000 0.768 86 A CB 0.427 19.154 19.000 -0.456 0.000 1.017 86 A HN 0.693 nan 8.150 nan 0.000 0.496 87 S N 1.205 116.740 115.700 -0.274 0.000 2.552 87 S HA 0.020 4.490 4.470 0.000 0.000 0.289 87 S C 1.094 175.604 174.600 -0.150 0.000 1.304 87 S CA 0.216 58.323 58.200 -0.155 0.000 1.063 87 S CB 0.612 63.743 63.200 -0.116 0.000 0.848 87 S HN 0.833 nan 8.310 nan 0.000 0.499 88 Q N 2.749 122.468 119.800 -0.135 0.000 2.061 88 Q HA -0.040 4.300 4.340 0.000 0.000 0.195 88 Q C 2.178 178.109 176.000 -0.115 0.000 0.967 88 Q CA 1.483 57.206 55.803 -0.132 0.000 0.829 88 Q CB -0.192 28.449 28.738 -0.162 0.000 0.900 88 Q HN 0.943 nan 8.270 nan 0.000 0.450 89 S N -1.032 114.599 115.700 -0.115 0.000 2.436 89 S HA 0.088 4.558 4.470 0.000 0.000 0.228 89 S C 0.820 175.374 174.600 -0.076 0.000 1.014 89 S CA 0.176 58.320 58.200 -0.093 0.000 0.950 89 S CB 0.406 63.549 63.200 -0.095 0.000 0.784 89 S HN 0.028 nan 8.310 nan 0.000 0.504 90 S N 3.478 119.131 115.700 -0.078 0.000 2.269 90 S HA 0.454 4.924 4.470 0.000 0.000 0.194 90 S C -2.863 171.692 174.600 -0.075 0.000 1.547 90 S CA -1.131 57.030 58.200 -0.065 0.000 1.186 90 S CB 1.056 64.223 63.200 -0.054 0.000 1.069 90 S HN 0.218 nan 8.310 nan 0.000 0.473 91 P HA 0.157 nan 4.420 nan 0.000 0.261 91 P C 1.051 178.312 177.300 -0.065 0.000 1.173 91 P CA 1.197 64.251 63.100 -0.077 0.000 0.760 91 P CB 0.277 31.943 31.700 -0.056 0.000 0.783 92 G N 1.679 110.426 108.800 -0.088 0.000 2.194 92 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 92 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 92 G C -0.006 174.880 174.900 -0.025 0.000 0.987 92 G CA -0.292 44.780 45.100 -0.045 0.000 0.635 92 G HN 0.494 nan 8.290 nan 0.000 0.520 93 D N -0.416 119.944 120.400 -0.067 0.000 2.332 93 D HA 0.723 5.363 4.640 0.000 0.000 0.252 93 D C -0.007 176.220 176.300 -0.122 0.000 1.050 93 D CA -0.152 53.846 54.000 -0.004 0.000 0.970 93 D CB 0.855 41.648 40.800 -0.011 0.000 1.141 93 D HN 0.039 nan 8.370 nan 0.000 0.485 94 F N -0.151 119.847 119.950 0.080 0.000 2.523 94 F HA 0.440 4.967 4.527 0.000 0.000 0.329 94 F C 0.531 176.392 175.800 0.102 0.000 1.061 94 F CA -0.410 57.664 58.000 0.122 0.000 0.967 94 F CB 1.710 40.827 39.000 0.196 0.000 1.218 94 F HN -0.008 nan 8.300 nan 0.000 0.480 95 S N 2.255 118.129 115.700 0.289 0.000 2.526 95 S HA 0.657 5.127 4.470 0.000 0.000 0.293 95 S C -0.892 173.894 174.600 0.310 0.000 1.092 95 S CA -0.638 57.703 58.200 0.235 0.000 0.980 95 S CB 1.518 64.808 63.200 0.150 0.000 1.048 95 S HN 0.339 nan 8.310 nan 0.000 0.483 96 I N 2.341 123.092 120.570 0.302 0.000 2.355 96 I HA 0.324 4.494 4.170 0.000 0.000 0.288 96 I C -0.220 176.125 176.117 0.380 0.000 0.999 96 I CA -0.343 61.141 61.300 0.307 0.000 1.163 96 I CB 1.617 39.701 38.000 0.138 0.000 1.316 96 I HN 0.433 nan 8.210 nan 0.000 0.454 97 S N 5.409 121.327 115.700 0.363 0.000 2.508 97 S HA 0.630 5.100 4.470 0.000 0.000 0.284 97 S C -0.239 174.525 174.600 0.274 0.000 1.192 97 S CA -0.614 57.748 58.200 0.269 0.000 1.070 97 S CB 1.910 65.275 63.200 0.275 0.000 1.004 97 S HN 0.342 nan 8.310 nan 0.000 0.493 98 V N 3.415 123.477 119.914 0.247 0.000 2.569 98 V HA 0.400 4.520 4.120 0.000 0.000 0.301 98 V C -0.162 176.119 176.094 0.312 0.000 1.044 98 V CA -0.977 61.496 62.300 0.290 0.000 0.874 98 V CB 1.691 33.673 31.823 0.266 0.000 1.002 98 V HN 0.750 nan 8.190 nan 0.000 0.424 99 R N 3.380 124.023 120.500 0.238 0.000 2.446 99 R HA 0.210 4.550 4.340 0.000 0.000 0.314 99 R C -0.237 176.153 176.300 0.150 0.000 1.003 99 R CA 0.672 56.899 56.100 0.212 0.000 1.018 99 R CB -0.492 29.931 30.300 0.204 0.000 0.945 99 R HN 0.754 nan 8.270 nan 0.000 0.419 100 H N 1.250 120.365 119.070 0.076 0.000 2.645 100 H HA 0.201 4.757 4.556 0.000 0.000 0.308 100 H C 0.804 176.165 175.328 0.054 0.000 1.495 100 H CA -0.419 55.665 56.048 0.060 0.000 1.518 100 H CB 0.609 30.401 29.762 0.050 0.000 1.752 100 H HN 0.691 nan 8.280 nan 0.000 0.797 101 E N -0.130 120.164 120.200 0.156 0.000 2.033 101 E HA -0.205 4.145 4.350 0.000 0.000 0.199 101 E C 0.258 176.910 176.600 0.087 0.000 1.011 101 E CA 2.054 58.511 56.400 0.095 0.000 0.815 101 E CB 0.142 29.888 29.700 0.076 0.000 0.755 101 E HN 0.554 nan 8.360 nan 0.000 0.451 102 D N -0.468 119.985 120.400 0.088 0.000 2.474 102 D HA 0.070 4.711 4.640 0.000 0.000 0.213 102 D C -0.352 175.982 176.300 0.058 0.000 1.120 102 D CA 0.260 54.296 54.000 0.060 0.000 0.836 102 D CB 0.477 41.303 40.800 0.043 0.000 1.019 102 D HN 0.235 nan 8.370 nan 0.000 0.507 103 D N -1.347 119.101 120.400 0.080 0.000 2.838 103 D HA 0.232 4.872 4.640 0.000 0.000 0.334 103 D C -0.922 175.429 176.300 0.085 0.000 1.315 103 D CA -0.808 53.227 54.000 0.059 0.000 0.917 103 D CB 1.199 42.010 40.800 0.018 0.000 1.435 103 D HN -0.273 nan 8.370 nan 0.000 0.517 104 V N 0.156 120.094 119.914 0.040 0.000 2.459 104 V HA 0.519 4.639 4.120 0.000 0.000 0.295 104 V C -0.248 175.732 176.094 -0.191 0.000 1.029 104 V CA -0.464 61.839 62.300 0.004 0.000 0.874 104 V CB 1.151 32.981 31.823 0.011 0.000 0.985 104 V HN 0.435 nan 8.190 nan 0.000 0.438 105 Q N 2.849 122.490 119.800 -0.266 0.000 2.416 105 Q HA 0.612 4.952 4.340 0.000 0.000 0.279 105 Q C -1.425 174.285 176.000 -0.483 0.000 1.101 105 Q CA -0.914 54.620 55.803 -0.448 0.000 0.830 105 Q CB 2.753 31.154 28.738 -0.561 0.000 1.402 105 Q HN 0.730 nan 8.270 nan 0.000 0.445 106 H N 0.682 119.668 119.070 -0.141 0.000 2.589 106 H HA 0.445 5.001 4.556 0.000 0.000 0.351 106 H C -1.249 173.912 175.328 -0.279 0.000 1.074 106 H CA -0.370 55.659 56.048 -0.031 0.000 1.203 106 H CB 0.979 30.727 29.762 -0.023 0.000 1.558 106 H HN 0.423 nan 8.280 nan 0.000 0.522 107 F N 1.167 121.147 119.950 0.050 0.000 2.520 107 F HA 0.282 4.809 4.527 0.000 0.000 0.322 107 F C 0.567 176.328 175.800 -0.065 0.000 1.103 107 F CA -0.911 57.037 58.000 -0.086 0.000 0.926 107 F CB 1.954 40.854 39.000 -0.166 0.000 1.154 107 F HN 0.273 nan 8.300 nan 0.000 0.453 108 K N 2.436 122.841 120.400 0.009 0.000 2.227 108 K HA 0.536 4.856 4.320 0.000 0.000 0.280 108 K C -1.124 175.447 176.600 -0.047 0.000 1.041 108 K CA -0.444 55.833 56.287 -0.016 0.000 0.905 108 K CB 0.985 33.438 32.500 -0.079 0.000 1.068 108 K HN 0.521 nan 8.250 nan 0.000 0.470 109 V N 6.619 126.550 119.914 0.028 0.000 2.415 109 V HA 0.072 4.192 4.120 0.000 0.000 0.267 109 V C 0.362 176.384 176.094 -0.119 0.000 1.042 109 V CA -0.183 62.126 62.300 0.016 0.000 1.000 109 V CB 0.479 32.418 31.823 0.193 0.000 1.015 109 V HN 0.808 nan 8.190 nan 0.000 0.478 110 M N 5.865 125.233 119.600 -0.387 0.000 2.288 110 M HA 0.583 5.063 4.480 0.000 0.000 0.334 110 M C -0.002 175.936 176.300 -0.603 0.000 1.150 110 M CA -0.240 54.655 55.300 -0.676 0.000 1.118 110 M CB 1.272 33.018 32.600 -1.423 0.000 1.501 110 M HN 0.455 nan 8.290 nan 0.000 0.462 111 R N 1.089 121.396 120.500 -0.322 0.000 2.854 111 R HA 0.606 4.946 4.340 0.000 0.000 0.271 111 R C -0.992 175.397 176.300 0.148 0.000 0.994 111 R CA -0.756 55.283 56.100 -0.102 0.000 0.945 111 R CB 1.414 31.623 30.300 -0.152 0.000 1.194 111 R HN 0.749 nan 8.270 nan 0.000 0.476 112 D N -2.076 118.412 120.400 0.146 0.000 2.467 112 D HA 0.186 4.826 4.640 0.000 0.000 0.245 112 D C 0.810 177.124 176.300 0.023 0.000 1.038 112 D CA -0.587 53.480 54.000 0.111 0.000 1.038 112 D CB 0.420 41.283 40.800 0.104 0.000 1.278 112 D HN 0.438 nan 8.370 nan 0.000 0.564 113 T N -2.739 111.825 114.554 0.017 0.000 3.007 113 T HA -0.122 4.228 4.350 0.000 0.000 0.270 113 T C 1.054 175.750 174.700 -0.005 0.000 1.107 113 T CA 0.693 62.794 62.100 0.002 0.000 1.118 113 T CB -0.412 68.458 68.868 0.005 0.000 0.889 113 T HN 0.538 nan 8.240 nan 0.000 0.506 114 K N 1.116 121.512 120.400 -0.006 0.000 2.487 114 K HA 0.391 4.711 4.320 0.000 0.000 0.192 114 K C 1.617 178.211 176.600 -0.011 0.000 1.027 114 K CA 0.383 56.665 56.287 -0.007 0.000 1.054 114 K CB -0.147 32.348 32.500 -0.008 0.000 0.824 114 K HN 0.481 nan 8.250 nan 0.000 0.510 115 G N 1.530 110.308 108.800 -0.037 0.000 2.157 115 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 115 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 115 G C -0.279 174.545 174.900 -0.128 0.000 0.982 115 G CA -0.438 44.611 45.100 -0.084 0.000 0.650 115 G HN 0.311 nan 8.290 nan 0.000 0.527 116 N N -0.150 118.526 118.700 -0.040 0.000 2.444 116 N HA 0.486 5.226 4.740 0.000 0.000 0.255 116 N C -0.434 175.068 175.510 -0.014 0.000 1.255 116 N CA 0.434 53.526 53.050 0.069 0.000 0.933 116 N CB 0.386 38.928 38.487 0.092 0.000 1.143 116 N HN 0.296 nan 8.380 nan 0.000 0.453 117 Y N 0.017 120.475 120.300 0.262 0.000 2.429 117 Y HA 0.541 5.091 4.550 0.000 0.000 0.342 117 Y C -0.098 176.095 175.900 0.487 0.000 1.004 117 Y CA -0.968 57.295 58.100 0.273 0.000 1.075 117 Y CB 1.261 39.843 38.460 0.204 0.000 1.214 117 Y HN 0.436 nan 8.280 nan 0.000 0.455 118 F N -0.343 119.796 119.950 0.315 0.000 2.741 118 F HA 0.545 5.072 4.527 0.000 0.000 0.311 118 F C -1.743 174.171 175.800 0.190 0.000 1.149 118 F CA -1.117 57.065 58.000 0.302 0.000 0.930 118 F CB 0.486 39.570 39.000 0.139 0.000 1.312 118 F HN 0.215 nan 8.300 nan 0.000 0.450 119 L N 0.129 121.516 121.223 0.272 0.000 2.547 119 L HA 0.403 4.743 4.340 0.000 0.000 0.218 119 L C 0.607 177.384 176.870 -0.154 0.000 1.048 119 L CA 0.668 55.428 54.840 -0.134 0.000 0.859 119 L CB -0.542 41.335 42.059 -0.302 0.000 1.128 119 L HN 0.926 nan 8.230 nan 0.000 0.483 120 W N -1.494 120.069 121.300 0.438 0.000 4.456 120 W HA 0.127 4.787 4.660 0.000 0.000 0.177 120 W C 1.886 178.598 176.519 0.323 0.000 3.318 120 W CA 0.477 58.032 57.345 0.351 0.000 1.450 120 W CB 0.079 29.729 29.460 0.317 0.000 2.047 120 W HN -0.361 nan 8.180 nan 0.000 0.394 121 T N -0.902 113.948 114.554 0.494 0.000 3.138 121 T HA 0.059 4.409 4.350 0.000 0.000 0.245 121 T C -0.165 174.524 174.700 -0.019 0.000 0.982 121 T CA -0.040 62.161 62.100 0.169 0.000 1.134 121 T CB -0.190 68.748 68.868 0.117 0.000 1.032 121 T HN -0.196 nan 8.240 nan 0.000 0.442 122 E N 2.449 122.632 120.200 -0.029 0.000 2.452 122 E HA 0.098 4.448 4.350 0.000 0.000 0.261 122 E C -0.512 175.698 176.600 -0.651 0.000 0.987 122 E CA 0.635 56.782 56.400 -0.421 0.000 0.926 122 E CB 0.369 29.653 29.700 -0.695 0.000 0.934 122 E HN 0.207 nan 8.360 nan 0.000 0.452 123 K N 3.294 123.201 120.400 -0.822 0.000 2.203 123 K HA 0.479 4.799 4.320 0.000 0.000 0.251 123 K C -1.024 175.015 176.600 -0.936 0.000 0.944 123 K CA -0.711 55.194 56.287 -0.638 0.000 0.829 123 K CB 1.096 33.388 32.500 -0.347 0.000 1.125 123 K HN 0.364 nan 8.250 nan 0.000 0.430 124 F N 1.614 121.617 119.950 0.089 0.000 2.578 124 F HA 0.293 4.820 4.527 0.000 0.000 0.311 124 F C -1.675 174.236 175.800 0.185 0.000 1.094 124 F CA -2.075 55.970 58.000 0.075 0.000 0.923 124 F CB 1.762 40.784 39.000 0.036 0.000 1.230 124 F HN 0.390 nan 8.300 nan 0.000 0.450 125 P HA 0.041 nan 4.420 nan 0.000 0.249 125 P C -0.299 177.177 177.300 0.293 0.000 1.229 125 P CA 0.500 63.758 63.100 0.262 0.000 0.788 125 P CB 0.521 32.304 31.700 0.140 0.000 1.072 126 S N -2.057 113.735 115.700 0.153 0.000 2.570 126 S HA 0.325 4.795 4.470 0.000 0.000 0.270 126 S C 0.604 174.868 174.600 -0.560 0.000 1.149 126 S CA -0.849 57.203 58.200 -0.247 0.000 0.837 126 S CB 0.714 63.834 63.200 -0.133 0.000 1.124 126 S HN -0.153 nan 8.310 nan 0.000 0.465 127 L N 1.158 121.833 121.223 -0.914 0.000 2.083 127 L HA -0.129 4.211 4.340 0.000 0.000 0.209 127 L C 2.150 178.829 176.870 -0.319 0.000 1.083 127 L CA 1.301 55.763 54.840 -0.630 0.000 0.752 127 L CB -0.710 41.029 42.059 -0.533 0.000 0.899 127 L HN 0.707 nan 8.230 nan 0.000 0.433 128 N N 0.408 118.974 118.700 -0.222 0.000 2.069 128 N HA -0.199 4.541 4.740 0.000 0.000 0.191 128 N C 1.758 177.180 175.510 -0.146 0.000 1.031 128 N CA 1.363 54.356 53.050 -0.094 0.000 0.852 128 N CB -0.147 38.308 38.487 -0.053 0.000 1.018 128 N HN 0.278 nan 8.380 nan 0.000 0.423 129 K N 0.662 120.969 120.400 -0.156 0.000 2.148 129 K HA -0.019 4.301 4.320 0.000 0.000 0.204 129 K C 2.047 178.331 176.600 -0.527 0.000 1.050 129 K CA 0.374 56.572 56.287 -0.148 0.000 0.942 129 K CB -0.134 32.394 32.500 0.045 0.000 0.724 129 K HN 0.136 nan 8.250 nan 0.000 0.446 130 L N 0.550 121.338 121.223 -0.725 0.000 2.017 130 L HA -0.191 4.149 4.340 0.000 0.000 0.208 130 L C 2.010 178.495 176.870 -0.642 0.000 1.073 130 L CA 1.162 55.275 54.840 -1.212 0.000 0.745 130 L CB -0.173 41.552 42.059 -0.555 0.000 0.894 130 L HN -0.057 nan 8.230 nan 0.000 0.432 131 V N 0.274 119.937 119.914 -0.418 0.000 2.287 131 V HA -0.348 3.772 4.120 0.000 0.000 0.248 131 V C 2.235 178.146 176.094 -0.305 0.000 1.053 131 V CA 2.259 64.322 62.300 -0.395 0.000 1.027 131 V CB -0.664 30.892 31.823 -0.444 0.000 0.646 131 V HN 0.578 nan 8.190 nan 0.000 0.447 132 D N -1.270 118.990 120.400 -0.233 0.000 2.104 132 D HA -0.250 4.390 4.640 0.000 0.000 0.194 132 D C 1.999 178.209 176.300 -0.151 0.000 0.994 132 D CA 1.589 55.500 54.000 -0.150 0.000 0.830 132 D CB -0.269 40.479 40.800 -0.086 0.000 0.959 132 D HN 0.556 nan 8.370 nan 0.000 0.452 133 Y N -0.538 119.536 120.300 -0.376 0.000 2.151 133 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 133 Y C 1.336 176.980 175.900 -0.426 0.000 1.166 133 Y CA 1.632 59.498 58.100 -0.389 0.000 1.163 133 Y CB -0.287 37.854 38.460 -0.531 0.000 0.974 133 Y HN 0.074 nan 8.280 nan 0.000 0.511 134 Y N 0.106 120.348 120.300 -0.097 0.000 2.529 134 Y HA 0.085 4.635 4.550 0.000 0.000 0.290 134 Y C 1.956 177.750 175.900 -0.176 0.000 1.177 134 Y CA 0.235 58.240 58.100 -0.159 0.000 1.305 134 Y CB -0.250 38.085 38.460 -0.208 0.000 1.047 134 Y HN 0.078 nan 8.280 nan 0.000 0.522 135 R N -0.828 119.606 120.500 -0.109 0.000 2.189 135 R HA -0.043 4.297 4.340 0.000 0.000 0.218 135 R C 1.507 177.728 176.300 -0.132 0.000 1.074 135 R CA 1.736 57.777 56.100 -0.100 0.000 0.991 135 R CB -0.209 30.009 30.300 -0.137 0.000 0.883 135 R HN 0.339 nan 8.270 nan 0.000 0.457 136 T N -4.434 110.017 114.554 -0.171 0.000 3.043 136 T HA 0.170 4.520 4.350 0.000 0.000 0.272 136 T C 0.455 175.098 174.700 -0.095 0.000 0.990 136 T CA -0.297 61.635 62.100 -0.280 0.000 0.897 136 T CB 0.824 69.528 68.868 -0.275 0.000 1.111 136 T HN -0.177 nan 8.240 nan 0.000 0.529 137 T N 2.261 116.768 114.554 -0.080 0.000 2.841 137 T HA 0.600 4.950 4.350 0.000 0.000 0.283 137 T C -0.340 174.454 174.700 0.156 0.000 1.000 137 T CA -0.510 61.557 62.100 -0.055 0.000 0.977 137 T CB 1.824 70.308 68.868 -0.640 0.000 0.979 137 T HN 0.253 nan 8.240 nan 0.000 0.446 138 S N 2.052 117.759 115.700 0.011 0.000 2.549 138 S HA 0.184 4.654 4.470 0.000 0.000 0.283 138 S C 1.226 175.852 174.600 0.043 0.000 1.320 138 S CA -0.573 57.475 58.200 -0.254 0.000 1.058 138 S CB -0.091 62.854 63.200 -0.425 0.000 0.882 138 S HN 0.707 nan 8.310 nan 0.000 0.498 139 I N 4.176 124.698 120.570 -0.081 0.000 3.059 139 I HA 0.091 4.261 4.170 0.000 0.000 0.270 139 I C 0.940 177.100 176.117 0.072 0.000 1.238 139 I CA 0.290 61.427 61.300 -0.272 0.000 1.478 139 I CB 0.083 37.649 38.000 -0.723 0.000 1.097 139 I HN 0.607 nan 8.210 nan 0.000 0.455 140 S N 0.122 115.867 115.700 0.075 0.000 2.554 140 S HA 0.240 4.710 4.470 0.000 0.000 0.278 140 S C 0.553 175.144 174.600 -0.014 0.000 1.242 140 S CA -0.512 57.825 58.200 0.229 0.000 1.051 140 S CB 1.383 64.727 63.200 0.240 0.000 0.986 140 S HN 0.123 nan 8.310 nan 0.000 0.502 141 K N 2.256 122.609 120.400 -0.079 0.000 2.358 141 K HA 0.307 4.627 4.320 0.000 0.000 0.197 141 K C 1.439 177.981 176.600 -0.097 0.000 1.025 141 K CA 0.417 56.578 56.287 -0.210 0.000 1.104 141 K CB 0.286 32.525 32.500 -0.434 0.000 0.855 141 K HN 0.572 nan 8.250 nan 0.000 0.531 142 Q N -0.933 118.854 119.800 -0.022 0.000 2.431 142 Q HA 0.186 4.526 4.340 0.000 0.000 0.244 142 Q C 0.065 176.065 176.000 -0.001 0.000 0.880 142 Q CA 0.474 56.274 55.803 -0.005 0.000 0.954 142 Q CB 0.887 29.638 28.738 0.022 0.000 1.105 142 Q HN -0.124 nan 8.270 nan 0.000 0.558 143 K N 0.351 120.756 120.400 0.008 0.000 2.469 143 K HA 0.265 4.585 4.320 0.000 0.000 0.268 143 K C -1.431 175.116 176.600 -0.088 0.000 1.027 143 K CA -0.541 55.735 56.287 -0.018 0.000 0.893 143 K CB 2.042 34.555 32.500 0.022 0.000 1.460 143 K HN -0.084 nan 8.250 nan 0.000 0.449 144 Q N 1.800 121.519 119.800 -0.135 0.000 2.337 144 Q HA 0.344 4.684 4.340 0.000 0.000 0.255 144 Q C -1.332 174.425 176.000 -0.405 0.000 0.997 144 Q CA -0.258 55.367 55.803 -0.296 0.000 0.925 144 Q CB 0.611 29.211 28.738 -0.230 0.000 1.212 144 Q HN 0.208 nan 8.270 nan 0.000 0.436 145 V N 6.231 125.806 119.914 -0.565 0.000 2.462 145 V HA 0.386 4.506 4.120 0.000 0.000 0.288 145 V C -1.005 174.747 176.094 -0.570 0.000 1.020 145 V CA -0.628 61.382 62.300 -0.482 0.000 0.857 145 V CB 0.867 32.426 31.823 -0.441 0.000 1.013 145 V HN 0.646 nan 8.190 nan 0.000 0.431 146 F N 3.908 123.777 119.950 -0.136 0.000 2.421 146 F HA 0.578 5.105 4.527 0.000 0.000 0.337 146 F C 0.502 176.179 175.800 -0.205 0.000 1.105 146 F CA -0.863 57.045 58.000 -0.152 0.000 1.049 146 F CB 1.239 40.162 39.000 -0.128 0.000 1.139 146 F HN 0.199 nan 8.300 nan 0.000 0.479 147 L N 4.064 125.229 121.223 -0.096 0.000 2.490 147 L HA 0.311 4.651 4.340 0.000 0.000 0.274 147 L C 0.136 176.920 176.870 -0.142 0.000 1.201 147 L CA 0.213 54.893 54.840 -0.267 0.000 0.869 147 L CB 0.324 41.977 42.059 -0.678 0.000 1.123 147 L HN 0.666 nan 8.230 nan 0.000 0.484 148 R N 1.859 122.277 120.500 -0.138 0.000 2.771 148 R HA 0.515 4.855 4.340 0.000 0.000 0.274 148 R C -1.533 174.523 176.300 -0.407 0.000 0.987 148 R CA -0.812 55.099 56.100 -0.315 0.000 0.908 148 R CB 2.387 32.297 30.300 -0.650 0.000 1.213 148 R HN 0.756 nan 8.270 nan 0.000 0.468 149 D N 0.000 120.248 120.400 -0.253 0.000 6.856 149 D HA 0.000 4.640 4.640 0.000 0.000 0.175 149 D CA 0.000 54.008 54.000 0.014 0.000 0.868 149 D CB 0.000 40.975 40.800 0.292 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683