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_C 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 0.000 174.817 174.900 -0.139 0.000 0.946 50 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 51 S N -0.936 114.671 115.700 -0.155 0.000 2.579 51 S HA 0.772 5.242 4.470 0.000 0.000 0.272 51 S C -1.143 173.331 174.600 -0.212 0.000 1.141 51 S CA -0.924 57.161 58.200 -0.192 0.000 0.843 51 S CB 1.663 64.825 63.200 -0.064 0.000 1.122 51 S HN 0.592 nan 8.310 nan 0.000 0.468 52 F N 1.418 121.372 119.950 0.007 0.000 2.459 52 F HA 0.601 5.128 4.527 0.000 0.000 0.346 52 F C 0.625 176.430 175.800 0.008 0.000 1.128 52 F CA -0.802 57.203 58.000 0.009 0.000 1.268 52 F CB 0.587 39.592 39.000 0.009 0.000 1.161 52 F HN 0.597 nan 8.300 nan 0.000 0.583 53 I N 3.013 123.735 120.570 0.254 0.000 2.564 53 I HA 0.106 4.276 4.170 0.000 0.000 0.263 53 I C -1.201 174.988 176.117 0.120 0.000 1.298 53 I CA -0.018 61.371 61.300 0.147 0.000 1.157 53 I CB 0.579 38.632 38.000 0.087 0.000 1.461 53 I HN 0.516 nan 8.210 nan 0.000 0.463 54 D N 5.009 125.482 120.400 0.122 0.000 2.514 54 D HA 0.190 4.830 4.640 0.000 0.000 0.249 54 D C 1.263 177.642 176.300 0.131 0.000 1.036 54 D CA 0.497 54.574 54.000 0.128 0.000 0.911 54 D CB 0.749 41.639 40.800 0.150 0.000 1.145 54 D HN 0.521 nan 8.370 nan 0.000 0.495 55 I N 1.911 122.529 120.570 0.080 0.000 2.946 55 I HA -0.099 4.071 4.170 0.000 0.000 0.286 55 I C -0.302 175.849 176.117 0.056 0.000 0.964 55 I CA 0.612 61.953 61.300 0.069 0.000 2.338 55 I CB -0.379 37.627 38.000 0.010 0.000 1.482 55 I HN -0.183 nan 8.210 nan 0.000 1.017 56 E N 2.136 122.372 120.200 0.060 0.000 2.222 56 E HA 0.536 4.886 4.350 0.000 0.000 0.267 56 E C -1.317 175.326 176.600 0.072 0.000 0.884 56 E CA -0.600 55.823 56.400 0.038 0.000 0.764 56 E CB 1.388 31.078 29.700 -0.015 0.000 1.169 56 E HN 0.153 nan 8.360 nan 0.000 0.413 57 F N 4.973 124.833 119.950 -0.151 0.000 3.818 57 F HA 0.195 4.722 4.527 0.000 0.000 0.399 57 F C -2.609 173.041 175.800 -0.249 0.000 0.970 57 F CA -1.564 56.343 58.000 -0.156 0.000 1.634 57 F CB 0.346 39.300 39.000 -0.077 0.000 2.295 57 F HN 0.314 nan 8.300 nan 0.000 0.852 58 P HA 0.197 nan 4.420 nan 0.000 0.270 58 P C 0.412 177.499 177.300 -0.355 0.000 1.223 58 P CA 0.118 62.913 63.100 -0.509 0.000 0.785 58 P CB 0.925 31.786 31.700 -1.398 0.000 0.923 59 E N 0.750 120.752 120.200 -0.330 0.000 2.204 59 E HA -0.132 4.218 4.350 0.000 0.000 0.195 59 E C 1.451 178.033 176.600 -0.031 0.000 0.990 59 E CA 1.398 57.725 56.400 -0.120 0.000 0.821 59 E CB -0.604 29.089 29.700 -0.012 0.000 0.750 59 E HN 0.660 nan 8.360 nan 0.000 0.477 60 W N -0.619 120.699 121.300 0.030 0.000 3.290 60 W HA 0.305 4.965 4.660 0.000 0.000 0.287 60 W C -0.232 176.391 176.519 0.172 0.000 1.288 60 W CA -0.824 56.475 57.345 -0.077 0.000 1.725 60 W CB -0.433 28.660 29.460 -0.611 0.000 1.103 60 W HN -0.135 nan 8.180 nan 0.000 0.670 61 F N 3.143 123.146 119.950 0.088 0.000 2.350 61 F HA 0.343 4.870 4.527 0.000 0.000 0.365 61 F C -0.715 175.297 175.800 0.353 0.000 1.122 61 F CA -1.156 56.978 58.000 0.224 0.000 1.139 61 F CB 0.044 38.992 39.000 -0.087 0.000 1.220 61 F HN -0.012 nan 8.300 nan 0.000 0.499 62 H N 5.442 124.426 119.070 -0.144 0.000 2.974 62 H HA 0.173 4.729 4.556 0.000 0.000 0.285 62 H C 0.771 175.983 175.328 -0.194 0.000 1.227 62 H CA -0.260 55.715 56.048 -0.123 0.000 1.569 62 H CB 0.874 30.639 29.762 0.005 0.000 1.648 62 H HN 0.754 nan 8.280 nan 0.000 0.521 63 E N 2.255 122.399 120.200 -0.093 0.000 2.106 63 E HA -0.079 4.271 4.350 0.000 0.000 0.192 63 E C 1.536 178.127 176.600 -0.015 0.000 0.984 63 E CA 1.125 57.463 56.400 -0.104 0.000 0.806 63 E CB 0.060 29.706 29.700 -0.091 0.000 0.750 63 E HN 0.619 nan 8.360 nan 0.000 0.458 64 G N 1.468 110.323 108.800 0.092 0.000 3.088 64 G HA2 0.145 4.105 3.960 0.000 0.000 0.212 64 G HA3 0.145 4.105 3.960 0.000 0.000 0.212 64 G C 0.498 175.340 174.900 -0.096 0.000 1.173 64 G CA -0.439 44.672 45.100 0.018 0.000 0.779 64 G HN 0.081 nan 8.290 nan 0.000 0.540 65 L N 2.436 123.511 121.223 -0.247 0.000 2.367 65 L HA 0.236 4.576 4.340 0.000 0.000 0.275 65 L C 1.157 177.934 176.870 -0.156 0.000 1.129 65 L CA -0.454 54.184 54.840 -0.338 0.000 0.839 65 L CB 1.242 43.050 42.059 -0.417 0.000 1.133 65 L HN 0.273 nan 8.230 nan 0.000 0.453 66 S N 4.061 119.689 115.700 -0.121 0.000 2.608 66 S HA 0.122 4.592 4.470 0.000 0.000 0.261 66 S C 1.122 175.677 174.600 -0.076 0.000 1.314 66 S CA -0.438 57.702 58.200 -0.101 0.000 0.992 66 S CB 1.162 64.309 63.200 -0.087 0.000 0.935 66 S HN 0.759 nan 8.310 nan 0.000 0.564 67 R N 0.092 120.511 120.500 -0.134 0.000 2.083 67 R HA -0.173 4.167 4.340 0.000 0.000 0.237 67 R C 1.812 178.132 176.300 0.034 0.000 1.137 67 R CA 1.915 57.932 56.100 -0.138 0.000 0.951 67 R CB -0.683 29.406 30.300 -0.351 0.000 0.851 67 R HN 0.840 nan 8.270 nan 0.000 0.434 68 H N 0.437 119.488 119.070 -0.031 0.000 2.389 68 H HA -0.053 4.503 4.556 0.000 0.000 0.299 68 H C 2.106 177.440 175.328 0.011 0.000 1.081 68 H CA 1.489 57.536 56.048 -0.000 0.000 1.345 68 H CB -0.250 29.503 29.762 -0.015 0.000 1.393 68 H HN 0.401 nan 8.280 nan 0.000 0.520 69 Q N -0.077 119.790 119.800 0.111 0.000 2.084 69 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 69 Q C 2.510 178.541 176.000 0.052 0.000 0.978 69 Q CA 1.333 57.163 55.803 0.044 0.000 0.844 69 Q CB -0.064 28.659 28.738 -0.025 0.000 0.898 69 Q HN 0.443 nan 8.270 nan 0.000 0.426 70 A N 1.213 124.076 122.820 0.073 0.000 1.902 70 A HA -0.241 4.079 4.320 0.000 0.000 0.217 70 A C 1.826 179.503 177.584 0.155 0.000 1.181 70 A CA 1.551 53.659 52.037 0.118 0.000 0.623 70 A CB -0.409 18.689 19.000 0.163 0.000 0.818 70 A HN 0.349 nan 8.150 nan 0.000 0.443 71 E N -0.063 120.252 120.200 0.192 0.000 2.051 71 E HA -0.202 4.148 4.350 0.000 0.000 0.192 71 E C 1.921 178.580 176.600 0.098 0.000 0.991 71 E CA 1.436 57.934 56.400 0.164 0.000 0.799 71 E CB -0.325 29.494 29.700 0.198 0.000 0.748 71 E HN 0.759 nan 8.360 nan 0.000 0.449 72 N N 0.626 119.372 118.700 0.077 0.000 2.084 72 N HA -0.160 4.580 4.740 0.000 0.000 0.190 72 N C 1.954 177.490 175.510 0.043 0.000 1.030 72 N CA 0.511 53.587 53.050 0.044 0.000 0.849 72 N CB -0.087 38.418 38.487 0.029 0.000 1.012 72 N HN -0.004 nan 8.380 nan 0.000 0.423 73 L N 1.484 122.737 121.223 0.051 0.000 1.989 73 L HA -0.133 4.207 4.340 0.000 0.000 0.211 73 L C 1.835 178.739 176.870 0.057 0.000 1.071 73 L CA 1.566 56.435 54.840 0.049 0.000 0.749 73 L CB -0.507 41.585 42.059 0.055 0.000 0.890 73 L HN 0.208 nan 8.230 nan 0.000 0.431 74 L N -1.452 119.822 121.223 0.086 0.000 2.201 74 L HA -0.183 4.157 4.340 0.000 0.000 0.212 74 L C 2.404 179.322 176.870 0.080 0.000 1.105 74 L CA 0.540 55.443 54.840 0.105 0.000 0.775 74 L CB -0.480 41.668 42.059 0.148 0.000 0.913 74 L HN 0.342 nan 8.230 nan 0.000 0.440 75 M N -0.440 119.198 119.600 0.063 0.000 2.279 75 M HA -0.075 4.405 4.480 0.000 0.000 0.264 75 M C 2.225 178.542 176.300 0.027 0.000 1.062 75 M CA 1.382 56.710 55.300 0.047 0.000 1.099 75 M CB -1.518 31.104 32.600 0.037 0.000 1.394 75 M HN 0.274 nan 8.290 nan 0.000 0.426 76 G N 0.193 109.002 108.800 0.016 0.000 2.598 76 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 76 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 76 G C 0.926 175.802 174.900 -0.039 0.000 1.131 76 G CA 0.300 45.395 45.100 -0.009 0.000 0.785 76 G HN 0.369 nan 8.290 nan 0.000 0.539 77 K N -0.068 120.310 120.400 -0.036 0.000 2.303 77 K HA 0.419 4.739 4.320 0.000 0.000 0.233 77 K C -1.075 175.505 176.600 -0.032 0.000 1.046 77 K CA -0.963 55.252 56.287 -0.121 0.000 0.895 77 K CB 0.996 33.401 32.500 -0.159 0.000 1.220 77 K HN -0.138 nan 8.250 nan 0.000 0.470 78 D N 0.742 121.114 120.400 -0.046 0.000 2.388 78 D HA 0.193 4.833 4.640 0.000 0.000 0.254 78 D C -0.024 176.442 176.300 0.276 0.000 1.111 78 D CA -0.545 53.524 54.000 0.114 0.000 0.993 78 D CB 0.781 41.659 40.800 0.130 0.000 1.118 78 D HN 0.358 nan 8.370 nan 0.000 0.502 79 I N 0.136 120.821 120.570 0.193 0.000 2.845 79 I HA 0.107 4.277 4.170 0.000 0.000 0.296 79 I C 1.371 177.587 176.117 0.165 0.000 1.216 79 I CA 1.208 62.594 61.300 0.143 0.000 1.438 79 I CB -0.049 37.984 38.000 0.054 0.000 1.342 79 I HN 0.675 nan 8.210 nan 0.000 0.577 80 G N 5.396 114.250 108.800 0.091 0.000 2.234 80 G HA2 -0.288 3.672 3.960 0.000 0.000 0.235 80 G HA3 -0.288 3.672 3.960 0.000 0.000 0.235 80 G C 0.212 175.163 174.900 0.084 0.000 0.997 80 G CA -0.190 44.926 45.100 0.026 0.000 0.623 80 G HN 0.524 nan 8.290 nan 0.000 0.514 81 F N 1.294 121.352 119.950 0.180 0.000 2.450 81 F HA 0.618 5.145 4.527 0.000 0.000 0.339 81 F C 0.752 176.740 175.800 0.314 0.000 1.146 81 F CA 0.511 58.649 58.000 0.229 0.000 1.267 81 F CB 0.542 39.617 39.000 0.125 0.000 1.178 81 F HN 0.338 nan 8.300 nan 0.000 0.585 82 F N 0.862 120.937 119.950 0.209 0.000 2.713 82 F HA 0.765 5.292 4.527 0.000 0.000 0.311 82 F C -2.094 173.858 175.800 0.253 0.000 1.141 82 F CA -1.625 56.471 58.000 0.160 0.000 0.939 82 F CB 1.029 40.035 39.000 0.010 0.000 1.325 82 F HN 0.105 nan 8.300 nan 0.000 0.453 83 I N 3.034 123.797 120.570 0.322 0.000 2.582 83 I HA 0.451 4.621 4.170 0.000 0.000 0.292 83 I C -0.873 175.524 176.117 0.468 0.000 1.066 83 I CA -0.779 60.714 61.300 0.322 0.000 1.053 83 I CB 2.092 40.247 38.000 0.259 0.000 1.241 83 I HN 0.633 nan 8.210 nan 0.000 0.421 84 I N 6.291 127.205 120.570 0.573 0.000 2.339 84 I HA 0.436 4.606 4.170 0.000 0.000 0.290 84 I C -0.002 176.407 176.117 0.488 0.000 0.994 84 I CA -0.620 61.046 61.300 0.610 0.000 1.191 84 I CB 1.232 39.711 38.000 0.799 0.000 1.343 84 I HN 0.553 nan 8.210 nan 0.000 0.458 85 R N 4.871 125.607 120.500 0.394 0.000 2.808 85 R HA 0.850 5.190 4.340 0.000 0.000 0.272 85 R C -1.000 175.321 176.300 0.035 0.000 0.995 85 R CA -0.929 55.283 56.100 0.187 0.000 0.917 85 R CB 1.644 31.996 30.300 0.086 0.000 1.217 85 R HN 0.508 nan 8.270 nan 0.000 0.471 86 A N 1.477 124.136 122.820 -0.269 0.000 2.477 86 A HA 0.205 4.525 4.320 0.000 0.000 0.246 86 A C 0.338 177.725 177.584 -0.328 0.000 1.078 86 A CA -0.120 51.510 52.037 -0.679 0.000 0.770 86 A CB 0.553 19.214 19.000 -0.566 0.000 1.011 86 A HN 0.706 nan 8.150 nan 0.000 0.494 87 S N 0.647 116.167 115.700 -0.300 0.000 2.549 87 S HA 0.031 4.501 4.470 0.000 0.000 0.286 87 S C 1.048 175.552 174.600 -0.160 0.000 1.314 87 S CA 0.278 58.377 58.200 -0.167 0.000 1.062 87 S CB 0.647 63.776 63.200 -0.120 0.000 0.865 87 S HN 0.827 nan 8.310 nan 0.000 0.498 88 Q N 2.844 122.558 119.800 -0.143 0.000 2.134 88 Q HA -0.025 4.315 4.340 0.000 0.000 0.195 88 Q C 2.011 177.938 176.000 -0.120 0.000 0.958 88 Q CA 1.320 57.040 55.803 -0.137 0.000 0.840 88 Q CB -0.202 28.441 28.738 -0.159 0.000 0.918 88 Q HN 0.918 nan 8.270 nan 0.000 0.467 89 S N -1.144 114.484 115.700 -0.120 0.000 2.496 89 S HA 0.134 4.604 4.470 0.000 0.000 0.224 89 S C 0.536 175.088 174.600 -0.080 0.000 0.996 89 S CA -0.075 58.065 58.200 -0.099 0.000 0.927 89 S CB 0.518 63.656 63.200 -0.103 0.000 0.774 89 S HN 0.056 nan 8.310 nan 0.000 0.524 90 S N 3.542 119.193 115.700 -0.082 0.000 2.542 90 S HA 0.466 4.936 4.470 0.000 0.000 0.245 90 S C -2.923 171.633 174.600 -0.074 0.000 1.325 90 S CA -1.068 57.092 58.200 -0.066 0.000 1.176 90 S CB 1.263 64.430 63.200 -0.055 0.000 1.045 90 S HN 0.213 nan 8.310 nan 0.000 0.481 91 P HA 0.194 nan 4.420 nan 0.000 0.262 91 P C 1.091 178.357 177.300 -0.056 0.000 1.182 91 P CA 1.185 64.241 63.100 -0.073 0.000 0.761 91 P CB 0.309 31.977 31.700 -0.053 0.000 0.795 92 G N 1.747 110.506 108.800 -0.069 0.000 2.213 92 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 92 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 92 G C -0.059 174.843 174.900 0.004 0.000 0.992 92 G CA -0.308 44.780 45.100 -0.020 0.000 0.632 92 G HN 0.505 nan 8.290 nan 0.000 0.511 93 D N -0.209 120.164 120.400 -0.046 0.000 2.277 93 D HA 0.726 5.366 4.640 0.000 0.000 0.250 93 D C -0.138 176.112 176.300 -0.083 0.000 1.032 93 D CA -0.141 53.864 54.000 0.009 0.000 0.947 93 D CB 0.909 41.702 40.800 -0.013 0.000 1.159 93 D HN 0.068 nan 8.370 nan 0.000 0.460 94 F N -0.081 119.911 119.950 0.070 0.000 2.507 94 F HA 0.477 5.004 4.527 0.000 0.000 0.327 94 F C 0.493 176.354 175.800 0.102 0.000 1.068 94 F CA -0.447 57.624 58.000 0.117 0.000 0.965 94 F CB 1.721 40.841 39.000 0.200 0.000 1.192 94 F HN 0.017 nan 8.300 nan 0.000 0.476 95 S N 2.382 118.253 115.700 0.285 0.000 2.542 95 S HA 0.677 5.147 4.470 0.000 0.000 0.293 95 S C -0.926 173.865 174.600 0.318 0.000 1.089 95 S CA -0.682 57.658 58.200 0.233 0.000 0.961 95 S CB 1.716 64.995 63.200 0.132 0.000 1.062 95 S HN 0.356 nan 8.310 nan 0.000 0.483 96 I N 2.173 122.934 120.570 0.318 0.000 2.382 96 I HA 0.328 4.498 4.170 0.000 0.000 0.285 96 I C -0.335 176.029 176.117 0.412 0.000 1.007 96 I CA -0.378 61.130 61.300 0.345 0.000 1.142 96 I CB 1.624 39.745 38.000 0.202 0.000 1.289 96 I HN 0.427 nan 8.210 nan 0.000 0.453 97 S N 5.465 121.401 115.700 0.394 0.000 2.480 97 S HA 0.640 5.110 4.470 0.000 0.000 0.286 97 S C -0.212 174.577 174.600 0.314 0.000 1.180 97 S CA -0.623 57.768 58.200 0.318 0.000 1.075 97 S CB 1.881 65.280 63.200 0.331 0.000 0.996 97 S HN 0.346 nan 8.310 nan 0.000 0.487 98 V N 3.366 123.442 119.914 0.270 0.000 2.569 98 V HA 0.414 4.534 4.120 0.000 0.000 0.301 98 V C -0.148 176.152 176.094 0.342 0.000 1.044 98 V CA -0.999 61.500 62.300 0.332 0.000 0.874 98 V CB 1.708 33.745 31.823 0.356 0.000 1.002 98 V HN 0.766 nan 8.190 nan 0.000 0.424 99 R N 3.314 123.978 120.500 0.273 0.000 2.404 99 R HA 0.251 4.591 4.340 0.000 0.000 0.315 99 R C -0.261 176.159 176.300 0.201 0.000 1.032 99 R CA 0.670 56.913 56.100 0.238 0.000 0.992 99 R CB -0.371 30.061 30.300 0.219 0.000 0.959 99 R HN 0.773 nan 8.270 nan 0.000 0.428 100 H N 1.270 120.384 119.070 0.074 0.000 2.760 100 H HA 0.192 4.748 4.556 0.000 0.000 0.301 100 H C 0.606 175.962 175.328 0.047 0.000 1.498 100 H CA -0.446 55.636 56.048 0.057 0.000 1.525 100 H CB 0.705 30.494 29.762 0.045 0.000 1.771 100 H HN 0.667 nan 8.280 nan 0.000 0.827 101 E N -0.049 120.251 120.200 0.167 0.000 2.072 101 E HA -0.127 4.223 4.350 0.000 0.000 0.191 101 E C 0.309 176.956 176.600 0.079 0.000 0.985 101 E CA 1.809 58.263 56.400 0.089 0.000 0.801 101 E CB 0.138 29.876 29.700 0.063 0.000 0.750 101 E HN 0.558 nan 8.360 nan 0.000 0.452 102 D N -0.300 120.149 120.400 0.083 0.000 2.469 102 D HA 0.115 4.755 4.640 0.000 0.000 0.213 102 D C -0.408 175.920 176.300 0.047 0.000 1.135 102 D CA 0.385 54.417 54.000 0.054 0.000 0.834 102 D CB 0.516 41.339 40.800 0.037 0.000 1.009 102 D HN 0.306 nan 8.370 nan 0.000 0.507 103 D N -1.378 119.060 120.400 0.063 0.000 2.779 103 D HA 0.173 4.813 4.640 0.000 0.000 0.331 103 D C -1.000 175.330 176.300 0.049 0.000 1.331 103 D CA -0.745 53.276 54.000 0.035 0.000 0.866 103 D CB 1.271 42.069 40.800 -0.005 0.000 1.409 103 D HN -0.284 nan 8.370 nan 0.000 0.486 104 V N 0.434 120.346 119.914 -0.004 0.000 2.417 104 V HA 0.465 4.585 4.120 0.000 0.000 0.291 104 V C -0.291 175.632 176.094 -0.285 0.000 1.024 104 V CA -0.553 61.717 62.300 -0.050 0.000 0.861 104 V CB 1.098 32.909 31.823 -0.020 0.000 0.985 104 V HN 0.413 nan 8.190 nan 0.000 0.436 105 Q N 3.506 123.099 119.800 -0.345 0.000 2.297 105 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 105 Q C -1.244 174.401 176.000 -0.592 0.000 1.045 105 Q CA -0.871 54.608 55.803 -0.541 0.000 0.861 105 Q CB 2.599 30.941 28.738 -0.659 0.000 1.344 105 Q HN 0.720 nan 8.270 nan 0.000 0.452 106 H N 0.839 119.764 119.070 -0.242 0.000 2.524 106 H HA 0.471 5.027 4.556 0.000 0.000 0.353 106 H C -1.091 173.959 175.328 -0.463 0.000 1.136 106 H CA -0.410 55.546 56.048 -0.152 0.000 1.193 106 H CB 1.026 30.741 29.762 -0.078 0.000 1.558 106 H HN 0.429 nan 8.280 nan 0.000 0.515 107 F N 0.846 120.844 119.950 0.080 0.000 2.520 107 F HA 0.288 4.815 4.527 0.000 0.000 0.322 107 F C 0.553 176.331 175.800 -0.037 0.000 1.103 107 F CA -0.914 57.061 58.000 -0.043 0.000 0.926 107 F CB 1.947 40.878 39.000 -0.116 0.000 1.154 107 F HN 0.256 nan 8.300 nan 0.000 0.453 108 K N 2.315 122.743 120.400 0.047 0.000 2.201 108 K HA 0.529 4.849 4.320 0.000 0.000 0.278 108 K C -1.049 175.540 176.600 -0.018 0.000 1.027 108 K CA -0.460 55.831 56.287 0.007 0.000 0.909 108 K CB 1.031 33.494 32.500 -0.063 0.000 1.062 108 K HN 0.530 nan 8.250 nan 0.000 0.465 109 V N 6.560 126.498 119.914 0.040 0.000 2.439 109 V HA 0.063 4.183 4.120 0.000 0.000 0.271 109 V C 0.419 176.429 176.094 -0.139 0.000 1.040 109 V CA -0.110 62.199 62.300 0.015 0.000 1.002 109 V CB 0.615 32.546 31.823 0.180 0.000 1.000 109 V HN 0.795 nan 8.190 nan 0.000 0.477 110 M N 5.907 125.264 119.600 -0.406 0.000 2.342 110 M HA 0.619 5.099 4.480 0.000 0.000 0.332 110 M C -0.121 175.725 176.300 -0.756 0.000 1.166 110 M CA -0.392 54.465 55.300 -0.737 0.000 1.086 110 M CB 1.382 33.106 32.600 -1.460 0.000 1.541 110 M HN 0.441 nan 8.290 nan 0.000 0.462 111 R N 1.091 121.318 120.500 -0.454 0.000 2.771 111 R HA 0.564 4.905 4.340 0.000 0.000 0.274 111 R C -1.105 175.250 176.300 0.092 0.000 0.987 111 R CA -0.780 55.212 56.100 -0.181 0.000 0.908 111 R CB 1.556 31.737 30.300 -0.200 0.000 1.213 111 R HN 0.766 nan 8.270 nan 0.000 0.468 112 D N -1.818 118.681 120.400 0.165 0.000 2.525 112 D HA 0.198 4.838 4.640 0.000 0.000 0.249 112 D C 0.914 177.236 176.300 0.037 0.000 1.072 112 D CA -0.542 53.537 54.000 0.132 0.000 1.067 112 D CB 0.261 41.145 40.800 0.140 0.000 1.282 112 D HN 0.427 nan 8.370 nan 0.000 0.587 113 T N -2.646 111.925 114.554 0.028 0.000 2.929 113 T HA -0.134 4.216 4.350 0.000 0.000 0.271 113 T C 1.145 175.847 174.700 0.004 0.000 1.085 113 T CA 0.804 62.910 62.100 0.010 0.000 1.125 113 T CB -0.364 68.510 68.868 0.010 0.000 0.874 113 T HN 0.387 nan 8.240 nan 0.000 0.494 114 K N 0.861 121.265 120.400 0.008 0.000 2.487 114 K HA 0.286 4.606 4.320 0.000 0.000 0.192 114 K C 1.519 178.125 176.600 0.009 0.000 1.027 114 K CA 0.391 56.682 56.287 0.007 0.000 1.054 114 K CB -0.032 32.471 32.500 0.004 0.000 0.824 114 K HN 0.578 nan 8.250 nan 0.000 0.510 115 G N 1.694 110.487 108.800 -0.012 0.000 2.157 115 G HA2 -0.204 3.756 3.960 0.000 0.000 0.239 115 G HA3 -0.204 3.756 3.960 0.000 0.000 0.239 115 G C -0.123 174.741 174.900 -0.060 0.000 0.982 115 G CA -0.382 44.687 45.100 -0.052 0.000 0.650 115 G HN 0.241 nan 8.290 nan 0.000 0.527 116 N N -0.232 118.482 118.700 0.022 0.000 2.399 116 N HA 0.495 5.235 4.740 0.000 0.000 0.250 116 N C -0.459 175.115 175.510 0.106 0.000 1.272 116 N CA 0.442 53.582 53.050 0.149 0.000 0.928 116 N CB 0.365 38.939 38.487 0.145 0.000 1.158 116 N HN 0.294 nan 8.380 nan 0.000 0.463 117 Y N 0.018 120.485 120.300 0.279 0.000 2.409 117 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 117 Y C -0.257 175.924 175.900 0.468 0.000 0.973 117 Y CA -0.949 57.309 58.100 0.262 0.000 1.064 117 Y CB 1.255 39.837 38.460 0.203 0.000 1.207 117 Y HN 0.439 nan 8.280 nan 0.000 0.452 118 F N -0.341 119.786 119.950 0.295 0.000 2.744 118 F HA 0.559 5.086 4.527 0.000 0.000 0.311 118 F C -1.501 174.401 175.800 0.171 0.000 1.144 118 F CA -1.227 56.932 58.000 0.266 0.000 0.938 118 F CB 0.813 39.890 39.000 0.129 0.000 1.292 118 F HN 0.310 nan 8.300 nan 0.000 0.444 119 L N -0.780 120.628 121.223 0.307 0.000 2.624 119 L HA 0.339 4.679 4.340 0.000 0.000 0.222 119 L C 0.512 177.276 176.870 -0.176 0.000 1.046 119 L CA 0.380 55.160 54.840 -0.100 0.000 0.872 119 L CB 0.418 42.299 42.059 -0.297 0.000 1.190 119 L HN 0.793 nan 8.230 nan 0.000 0.487 120 W N -0.287 121.264 121.300 0.419 0.000 4.480 120 W HA 0.058 4.718 4.660 0.000 0.000 0.244 120 W C 2.206 178.897 176.519 0.286 0.000 3.451 120 W CA 0.686 58.225 57.345 0.324 0.000 1.187 120 W CB -0.122 29.522 29.460 0.306 0.000 2.108 120 W HN -0.172 nan 8.180 nan 0.000 0.356 121 T N -2.586 112.238 114.554 0.450 0.000 2.989 121 T HA 0.175 4.525 4.350 0.000 0.000 0.250 121 T C 0.194 174.871 174.700 -0.038 0.000 0.981 121 T CA -0.054 62.127 62.100 0.135 0.000 0.980 121 T CB -0.006 68.912 68.868 0.084 0.000 1.133 121 T HN -0.136 nan 8.240 nan 0.000 0.489 122 E N 2.153 122.347 120.200 -0.009 0.000 2.376 122 E HA 0.299 4.649 4.350 0.000 0.000 0.266 122 E C -0.582 175.678 176.600 -0.568 0.000 1.009 122 E CA 0.209 56.389 56.400 -0.366 0.000 0.902 122 E CB 0.491 29.846 29.700 -0.575 0.000 0.972 122 E HN 0.372 nan 8.360 nan 0.000 0.439 123 K N 3.180 123.113 120.400 -0.778 0.000 2.208 123 K HA 0.530 4.850 4.320 0.000 0.000 0.247 123 K C -0.970 175.049 176.600 -0.968 0.000 0.953 123 K CA -0.751 55.192 56.287 -0.575 0.000 0.837 123 K CB 1.194 33.496 32.500 -0.329 0.000 1.131 123 K HN 0.361 nan 8.250 nan 0.000 0.431 124 F N 0.935 120.936 119.950 0.086 0.000 2.601 124 F HA 0.275 4.802 4.527 0.000 0.000 0.309 124 F C -1.729 174.165 175.800 0.156 0.000 1.089 124 F CA -1.915 56.117 58.000 0.054 0.000 0.940 124 F CB 1.800 40.802 39.000 0.003 0.000 1.273 124 F HN 0.376 nan 8.300 nan 0.000 0.450 125 P HA 0.037 nan 4.420 nan 0.000 0.245 125 P C -0.211 177.233 177.300 0.241 0.000 1.206 125 P CA 0.581 63.820 63.100 0.231 0.000 0.781 125 P CB 0.643 32.416 31.700 0.123 0.000 0.994 126 S N -1.794 113.942 115.700 0.060 0.000 2.607 126 S HA 0.307 4.777 4.470 0.000 0.000 0.273 126 S C 0.475 174.648 174.600 -0.711 0.000 1.148 126 S CA -0.769 57.235 58.200 -0.326 0.000 0.833 126 S CB 1.074 64.170 63.200 -0.173 0.000 1.130 126 S HN -0.144 nan 8.310 nan 0.000 0.470 127 L N 1.792 122.368 121.223 -1.079 0.000 2.046 127 L HA 0.009 4.349 4.340 0.000 0.000 0.208 127 L C 2.048 178.717 176.870 -0.335 0.000 1.077 127 L CA 1.978 56.383 54.840 -0.724 0.000 0.747 127 L CB -1.234 40.488 42.059 -0.562 0.000 0.896 127 L HN 0.823 nan 8.230 nan 0.000 0.432 128 N N -0.059 118.499 118.700 -0.238 0.000 2.104 128 N HA -0.203 4.537 4.740 0.000 0.000 0.190 128 N C 1.801 177.209 175.510 -0.170 0.000 1.024 128 N CA 1.443 54.431 53.050 -0.104 0.000 0.853 128 N CB -0.135 38.311 38.487 -0.067 0.000 1.008 128 N HN 0.437 nan 8.380 nan 0.000 0.424 129 K N 0.670 120.945 120.400 -0.208 0.000 2.103 129 K HA -0.017 4.303 4.320 0.000 0.000 0.204 129 K C 2.076 178.272 176.600 -0.674 0.000 1.052 129 K CA 0.325 56.459 56.287 -0.255 0.000 0.945 129 K CB -0.147 32.315 32.500 -0.064 0.000 0.722 129 K HN 0.134 nan 8.250 nan 0.000 0.443 130 L N 0.902 121.707 121.223 -0.697 0.000 2.012 130 L HA -0.217 4.123 4.340 0.000 0.000 0.210 130 L C 2.067 178.648 176.870 -0.482 0.000 1.073 130 L CA 1.291 55.615 54.840 -0.859 0.000 0.748 130 L CB -0.165 41.764 42.059 -0.217 0.000 0.891 130 L HN -0.054 nan 8.230 nan 0.000 0.431 131 V N 0.111 119.818 119.914 -0.344 0.000 2.358 131 V HA -0.271 3.849 4.120 0.000 0.000 0.246 131 V C 2.195 178.103 176.094 -0.310 0.000 1.047 131 V CA 1.937 64.025 62.300 -0.352 0.000 1.035 131 V CB -0.697 30.860 31.823 -0.442 0.000 0.658 131 V HN 0.501 nan 8.190 nan 0.000 0.452 132 D N -0.789 119.452 120.400 -0.266 0.000 2.116 132 D HA -0.247 4.393 4.640 0.000 0.000 0.193 132 D C 1.917 178.070 176.300 -0.246 0.000 0.998 132 D CA 1.863 55.734 54.000 -0.215 0.000 0.836 132 D CB -0.409 40.296 40.800 -0.159 0.000 0.951 132 D HN 0.593 nan 8.370 nan 0.000 0.449 133 Y N -0.038 119.960 120.300 -0.503 0.000 2.165 133 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 133 Y C 1.601 177.206 175.900 -0.491 0.000 1.155 133 Y CA 1.548 59.335 58.100 -0.522 0.000 1.164 133 Y CB -0.308 37.686 38.460 -0.777 0.000 0.978 133 Y HN 0.006 nan 8.280 nan 0.000 0.513 134 Y N 0.172 120.351 120.300 -0.202 0.000 2.529 134 Y HA 0.105 4.655 4.550 0.000 0.000 0.290 134 Y C 1.925 177.663 175.900 -0.270 0.000 1.177 134 Y CA 0.209 58.174 58.100 -0.224 0.000 1.305 134 Y CB -0.220 38.118 38.460 -0.203 0.000 1.047 134 Y HN 0.077 nan 8.280 nan 0.000 0.522 135 R N -0.859 119.501 120.500 -0.232 0.000 2.193 135 R HA -0.030 4.310 4.340 0.000 0.000 0.213 135 R C 1.460 177.437 176.300 -0.537 0.000 1.055 135 R CA 1.695 57.626 56.100 -0.281 0.000 0.995 135 R CB -0.119 30.029 30.300 -0.254 0.000 0.893 135 R HN 0.338 nan 8.270 nan 0.000 0.459 136 T N -4.747 109.452 114.554 -0.592 0.000 3.058 136 T HA 0.172 4.522 4.350 0.000 0.000 0.278 136 T C 0.380 174.713 174.700 -0.612 0.000 0.974 136 T CA -0.322 61.253 62.100 -0.874 0.000 0.893 136 T CB 0.877 69.411 68.868 -0.558 0.000 1.138 136 T HN -0.199 nan 8.240 nan 0.000 0.529 137 T N 2.030 116.358 114.554 -0.377 0.000 2.841 137 T HA 0.590 4.940 4.350 0.000 0.000 0.283 137 T C -0.393 174.468 174.700 0.268 0.000 1.000 137 T CA -0.425 61.591 62.100 -0.139 0.000 0.977 137 T CB 1.840 70.252 68.868 -0.759 0.000 0.979 137 T HN 0.205 nan 8.240 nan 0.000 0.446 138 S N 2.030 117.900 115.700 0.284 0.000 2.537 138 S HA 0.145 4.615 4.470 0.000 0.000 0.286 138 S C 1.386 176.107 174.600 0.201 0.000 1.299 138 S CA -0.462 57.810 58.200 0.120 0.000 1.067 138 S CB -0.157 62.977 63.200 -0.110 0.000 0.864 138 S HN 0.692 nan 8.310 nan 0.000 0.494 139 I N 4.289 124.888 120.570 0.049 0.000 2.761 139 I HA 0.007 4.177 4.170 0.000 0.000 0.261 139 I C 0.958 177.103 176.117 0.046 0.000 1.198 139 I CA 0.477 61.629 61.300 -0.246 0.000 1.482 139 I CB 0.063 37.653 38.000 -0.683 0.000 1.100 139 I HN 0.555 nan 8.210 nan 0.000 0.445 140 S N 0.552 116.308 115.700 0.093 0.000 2.480 140 S HA 0.197 4.668 4.470 0.000 0.000 0.286 140 S C 0.821 175.393 174.600 -0.046 0.000 1.180 140 S CA -0.695 57.620 58.200 0.191 0.000 1.075 140 S CB 0.812 64.143 63.200 0.218 0.000 0.996 140 S HN 0.108 nan 8.310 nan 0.000 0.487 141 K N 3.482 123.774 120.400 -0.180 0.000 2.404 141 K HA 0.148 4.468 4.320 0.000 0.000 0.194 141 K C 1.167 177.684 176.600 -0.139 0.000 1.023 141 K CA 0.574 56.685 56.287 -0.294 0.000 1.094 141 K CB 0.157 32.313 32.500 -0.573 0.000 0.841 141 K HN 0.702 nan 8.250 nan 0.000 0.523 142 Q N 0.286 120.052 119.800 -0.057 0.000 2.442 142 Q HA 0.082 4.422 4.340 0.000 0.000 0.228 142 Q C 0.034 176.021 176.000 -0.022 0.000 0.902 142 Q CA 0.585 56.374 55.803 -0.023 0.000 0.933 142 Q CB 0.662 29.409 28.738 0.016 0.000 1.071 142 Q HN 0.117 nan 8.270 nan 0.000 0.562 143 K N 0.594 120.984 120.400 -0.016 0.000 2.444 143 K HA 0.355 4.675 4.320 0.000 0.000 0.252 143 K C -1.066 175.463 176.600 -0.118 0.000 0.993 143 K CA -0.800 55.459 56.287 -0.046 0.000 0.847 143 K CB 1.584 34.081 32.500 -0.005 0.000 1.340 143 K HN -0.177 nan 8.250 nan 0.000 0.446 144 Q N 1.689 121.374 119.800 -0.192 0.000 2.361 144 Q HA 0.248 4.588 4.340 0.000 0.000 0.250 144 Q C -1.385 174.346 176.000 -0.449 0.000 1.023 144 Q CA -0.450 55.128 55.803 -0.375 0.000 0.915 144 Q CB 0.677 29.148 28.738 -0.446 0.000 1.238 144 Q HN 0.412 nan 8.270 nan 0.000 0.451 145 V N 5.921 125.566 119.914 -0.448 0.000 2.419 145 V HA 0.370 4.490 4.120 0.000 0.000 0.287 145 V C -0.917 174.994 176.094 -0.305 0.000 1.017 145 V CA -0.704 61.361 62.300 -0.391 0.000 0.844 145 V CB 0.620 32.204 31.823 -0.399 0.000 1.011 145 V HN 0.613 nan 8.190 nan 0.000 0.429 146 F N 3.746 123.610 119.950 -0.143 0.000 2.399 146 F HA 0.553 5.080 4.527 0.000 0.000 0.334 146 F C 0.536 176.210 175.800 -0.210 0.000 1.097 146 F CA -1.426 56.478 58.000 -0.161 0.000 1.076 146 F CB 1.047 39.964 39.000 -0.138 0.000 1.162 146 F HN 0.219 nan 8.300 nan 0.000 0.495 147 L N 4.099 125.269 121.223 -0.087 0.000 2.490 147 L HA 0.278 4.618 4.340 0.000 0.000 0.274 147 L C 0.067 176.838 176.870 -0.165 0.000 1.201 147 L CA 0.229 54.887 54.840 -0.304 0.000 0.869 147 L CB 0.279 41.889 42.059 -0.748 0.000 1.123 147 L HN 0.628 nan 8.230 nan 0.000 0.484 148 R N 1.665 122.093 120.500 -0.121 0.000 2.673 148 R HA 0.484 4.824 4.340 0.000 0.000 0.281 148 R C -1.480 174.561 176.300 -0.432 0.000 0.991 148 R CA -0.813 55.086 56.100 -0.335 0.000 0.896 148 R CB 2.213 32.090 30.300 -0.706 0.000 1.201 148 R HN 0.728 nan 8.270 nan 0.000 0.457 149 D N 0.000 120.247 120.400 -0.256 0.000 6.856 149 D HA 0.000 4.640 4.640 0.000 0.000 0.175 149 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 149 D CB 0.000 40.964 40.800 0.272 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683