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 3b94_1_C DATA FIRST_RESID 57 DATA SEQUENCE PcMAKFGPLP SKWQMASSEP PcVNKVSDWK LEILQNGLYL IYGQVAPXXX DATA SEQUENCE XXXXXXFEVR LYKNKDMIQT LTNXXKIQNV GGTYELHVGD TIDLIFNXXX DATA SEQUENCE XXXXXXTYWG IILLANPQFI 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.322 177.300 0.036 0.000 1.155 57 P CA 0.000 63.110 63.100 0.017 0.000 0.800 57 P CB 0.000 31.711 31.700 0.018 0.000 0.726 58 c N 5.081 123.703 118.600 0.037 0.000 2.616 58 c HA 0.468 5.039 4.570 0.001 0.000 0.402 58 c C 0.715 174.871 174.090 0.111 0.000 1.436 58 c CA 0.172 56.540 56.329 0.066 0.000 1.521 58 c CB -1.925 40.627 42.510 0.069 0.000 2.413 58 c HN 0.621 nan 8.230 nan 0.000 0.617 59 M N 5.277 124.947 119.600 0.117 0.000 2.843 59 M HA 0.896 5.376 4.480 0.001 0.000 0.273 59 M C -0.965 175.419 176.300 0.141 0.000 1.286 59 M CA -0.714 54.687 55.300 0.168 0.000 0.807 59 M CB 1.937 34.658 32.600 0.201 0.000 1.684 59 M HN 0.560 nan 8.290 nan 0.000 0.458 60 A N 0.840 123.764 122.820 0.173 0.000 2.608 60 A HA 0.838 5.159 4.320 0.001 0.000 0.292 60 A C -1.910 175.782 177.584 0.180 0.000 1.066 60 A CA -0.724 51.412 52.037 0.166 0.000 0.676 60 A CB 2.104 21.160 19.000 0.094 0.000 1.277 60 A HN 0.909 nan 8.150 nan 0.000 0.413 61 K N 0.642 121.152 120.400 0.184 0.000 2.525 61 K HA 0.532 4.853 4.320 0.001 0.000 0.254 61 K C -0.880 175.533 176.600 -0.312 0.000 0.934 61 K CA -0.587 55.663 56.287 -0.062 0.000 0.802 61 K CB 1.408 33.908 32.500 0.001 0.000 1.295 61 K HN 0.665 nan 8.250 nan 0.000 0.433 62 F N 2.455 121.814 119.950 -0.985 0.000 2.298 62 F HA 0.346 4.873 4.527 0.002 0.000 0.282 62 F C 1.020 176.327 175.800 -0.822 0.000 1.045 62 F CA 1.365 58.500 58.000 -1.442 0.000 1.280 62 F CB 0.054 37.653 39.000 -2.334 0.000 1.114 62 F HN 0.649 nan 8.300 nan 0.000 0.546 63 G N 0.015 108.526 108.800 -0.482 0.000 2.783 63 G HA2 0.343 4.304 3.960 0.001 0.000 0.182 63 G HA3 0.343 4.304 3.960 0.001 0.000 0.182 63 G C -2.621 172.087 174.900 -0.321 0.000 1.516 63 G CA -0.727 44.084 45.100 -0.482 0.000 1.079 63 G HN 0.044 nan 8.290 nan 0.000 0.573 64 P HA 0.310 nan 4.420 nan 0.000 0.284 64 P C -0.382 176.813 177.300 -0.175 0.000 1.253 64 P CA -0.815 62.274 63.100 -0.017 0.000 0.800 64 P CB 1.027 32.788 31.700 0.102 0.000 0.961 65 L N 5.288 126.415 121.223 -0.161 0.000 2.573 65 L HA -0.012 4.329 4.340 0.001 0.000 0.290 65 L C -0.757 176.047 176.870 -0.110 0.000 1.247 65 L CA -0.134 54.599 54.840 -0.178 0.000 0.876 65 L CB -1.122 40.913 42.059 -0.040 0.000 1.123 65 L HN 0.447 nan 8.230 nan 0.000 0.505 66 P HA 0.130 nan 4.420 nan 0.000 0.257 66 P C 0.213 177.363 177.300 -0.250 0.000 1.325 66 P CA -0.035 62.969 63.100 -0.159 0.000 0.850 66 P CB -0.032 31.610 31.700 -0.097 0.000 1.324 67 S N 0.474 115.999 115.700 -0.292 0.000 2.558 67 S HA 0.132 4.603 4.470 0.001 0.000 0.288 67 S C 0.866 175.044 174.600 -0.704 0.000 1.318 67 S CA 0.315 58.286 58.200 -0.381 0.000 1.056 67 S CB 0.562 63.556 63.200 -0.344 0.000 0.853 67 S HN 0.052 nan 8.310 nan 0.000 0.505 68 K N 0.357 120.327 120.400 -0.716 0.000 4.485 68 K HA 0.313 4.634 4.320 0.001 0.000 0.264 68 K C -0.588 175.366 176.600 -1.076 0.000 1.023 68 K CA -0.544 55.032 56.287 -1.184 0.000 1.902 68 K CB 0.146 32.390 32.500 -0.427 0.000 3.087 68 K HN 0.716 nan 8.250 nan 0.000 0.774 69 W N 1.713 122.843 121.300 -0.283 0.000 2.237 69 W HA 0.159 4.820 4.660 0.002 0.000 0.335 69 W C 1.162 177.583 176.519 -0.164 0.000 1.230 69 W CA 0.307 57.576 57.345 -0.127 0.000 1.253 69 W CB 0.949 30.407 29.460 -0.003 0.000 1.129 69 W HN 0.411 nan 8.180 nan 0.000 0.590 70 Q N 2.019 121.953 119.800 0.223 0.000 2.101 70 Q HA 0.104 4.445 4.340 0.001 0.000 0.236 70 Q C -0.034 176.016 176.000 0.084 0.000 0.772 70 Q CA -0.040 55.806 55.803 0.071 0.000 0.944 70 Q CB 0.401 29.117 28.738 -0.037 0.000 1.171 70 Q HN 0.490 nan 8.270 nan 0.000 0.463 71 M N 1.433 121.109 119.600 0.127 0.000 4.022 71 M HA -0.226 4.255 4.480 0.001 0.000 0.158 71 M C 0.125 176.452 176.300 0.046 0.000 1.529 71 M CA 0.588 55.929 55.300 0.067 0.000 1.090 71 M CB -1.290 31.323 32.600 0.021 0.000 1.345 71 M HN 0.155 nan 8.290 nan 0.000 0.218 72 A N 4.217 127.068 122.820 0.053 0.000 2.366 72 A HA 0.602 4.923 4.320 0.001 0.000 0.250 72 A C 0.742 178.344 177.584 0.031 0.000 1.099 72 A CA -0.033 52.027 52.037 0.039 0.000 0.794 72 A CB 0.420 19.447 19.000 0.045 0.000 1.056 72 A HN 0.869 nan 8.150 nan 0.000 0.499 73 S N -0.777 114.936 115.700 0.022 0.000 2.590 73 S HA 0.812 5.283 4.470 0.001 0.000 0.282 73 S C -0.386 174.225 174.600 0.017 0.000 1.136 73 S CA 0.038 58.246 58.200 0.014 0.000 1.030 73 S CB 0.946 64.152 63.200 0.009 0.000 1.195 73 S HN 1.477 nan 8.310 nan 0.000 0.506 74 S N -1.321 114.386 115.700 0.012 0.000 2.709 74 S HA 0.488 4.959 4.470 0.001 0.000 0.305 74 S C 0.376 174.981 174.600 0.008 0.000 0.974 74 S CA -0.307 57.901 58.200 0.013 0.000 0.837 74 S CB 0.150 63.363 63.200 0.022 0.000 1.032 74 S HN 0.813 nan 8.310 nan 0.000 0.461 75 E N 2.135 122.338 120.200 0.005 0.000 2.242 75 E HA -0.166 4.185 4.350 0.001 0.000 0.247 75 E C -1.003 175.599 176.600 0.003 0.000 1.056 75 E CA 2.421 58.822 56.400 0.002 0.000 0.999 75 E CB -2.687 27.012 29.700 -0.001 0.000 0.891 75 E HN 0.808 nan 8.360 nan 0.000 0.512 76 P HA 0.436 nan 4.420 nan 0.000 0.293 76 P C -2.863 174.446 177.300 0.014 0.000 1.291 76 P CA -2.012 61.093 63.100 0.008 0.000 0.867 76 P CB 1.504 33.208 31.700 0.008 0.000 1.074 77 P HA 0.000 nan 4.420 nan 0.000 0.267 77 P C 0.921 178.242 177.300 0.036 0.000 1.209 77 P CA -0.159 62.950 63.100 0.015 0.000 0.763 77 P CB 0.302 32.001 31.700 -0.003 0.000 0.816 78 c N 2.554 121.193 118.600 0.065 0.000 2.696 78 c HA 0.439 5.010 4.570 0.001 0.000 0.264 78 c C 0.573 174.728 174.090 0.109 0.000 1.288 78 c CA -0.355 56.050 56.329 0.127 0.000 1.717 78 c CB -0.716 41.908 42.510 0.191 0.000 1.893 78 c HN 0.363 nan 8.230 nan 0.000 0.577 79 V N 1.572 121.504 119.914 0.029 0.000 3.120 79 V HA 0.573 4.694 4.120 0.001 0.000 0.303 79 V C -1.826 174.194 176.094 -0.123 0.000 1.238 79 V CA -0.228 62.040 62.300 -0.053 0.000 1.008 79 V CB 2.357 34.153 31.823 -0.045 0.000 1.064 79 V HN 0.436 nan 8.190 nan 0.000 0.434 80 N N 2.265 120.851 118.700 -0.190 0.000 2.336 80 N HA 0.545 5.285 4.740 0.001 0.000 0.290 80 N C -0.480 174.812 175.510 -0.363 0.000 1.058 80 N CA -0.081 52.834 53.050 -0.225 0.000 0.865 80 N CB 2.066 40.472 38.487 -0.135 0.000 1.581 80 N HN 0.875 nan 8.380 nan 0.000 0.480 81 K N 1.161 121.259 120.400 -0.504 0.000 2.484 81 K HA 0.186 4.507 4.320 0.001 0.000 0.280 81 K C 0.881 177.288 176.600 -0.321 0.000 1.013 81 K CA 0.236 56.079 56.287 -0.739 0.000 1.029 81 K CB -0.118 31.996 32.500 -0.643 0.000 0.902 81 K HN 0.463 nan 8.250 nan 0.000 0.481 82 V N 0.739 120.536 119.914 -0.196 0.000 3.125 82 V HA 0.134 4.255 4.120 0.001 0.000 0.249 82 V C 0.894 177.012 176.094 0.040 0.000 1.113 82 V CA 1.415 63.687 62.300 -0.047 0.000 1.106 82 V CB -0.651 31.168 31.823 -0.008 0.000 0.768 82 V HN 1.379 nan 8.190 nan 0.000 0.468 83 S N -1.749 114.032 115.700 0.136 0.000 2.596 83 S HA 0.040 4.511 4.470 0.001 0.000 0.274 83 S C -1.945 172.829 174.600 0.289 0.000 1.028 83 S CA -0.832 57.487 58.200 0.198 0.000 1.012 83 S CB 0.308 63.584 63.200 0.126 0.000 1.261 83 S HN 0.049 nan 8.310 nan 0.000 0.465 84 D N 0.753 121.234 120.400 0.134 0.000 2.450 84 D HA 0.364 5.005 4.640 0.001 0.000 0.247 84 D C 0.077 176.216 176.300 -0.269 0.000 1.162 84 D CA 1.631 55.480 54.000 -0.251 0.000 0.879 84 D CB -0.498 40.253 40.800 -0.082 0.000 1.163 84 D HN 0.670 nan 8.370 nan 0.000 0.472 85 W N 0.037 120.726 121.300 -1.018 0.000 2.046 85 W HA -0.250 4.411 4.660 0.001 0.000 0.263 85 W C 0.587 177.334 176.519 0.380 0.000 1.048 85 W CA 0.216 57.319 57.345 -0.403 0.000 0.474 85 W CB -1.393 27.987 29.460 -0.134 0.000 2.069 85 W HN 0.308 nan 8.180 nan 0.000 1.264 86 K N 1.329 122.143 120.400 0.691 0.000 2.507 86 K HA 0.555 4.876 4.320 0.001 0.000 0.251 86 K C -0.768 176.069 176.600 0.396 0.000 0.943 86 K CA -0.893 55.727 56.287 0.555 0.000 0.794 86 K CB 1.097 33.761 32.500 0.273 0.000 1.188 86 K HN -0.016 nan 8.250 nan 0.000 0.428 87 L N 0.099 121.512 121.223 0.315 0.000 2.327 87 L HA 0.659 5.000 4.340 0.001 0.000 0.258 87 L C -0.756 176.096 176.870 -0.030 0.000 1.024 87 L CA -0.639 54.177 54.840 -0.041 0.000 0.825 87 L CB 1.370 43.166 42.059 -0.439 0.000 1.386 87 L HN 0.710 nan 8.230 nan 0.000 0.417 88 E N 1.005 121.138 120.200 -0.112 0.000 2.207 88 E HA 0.524 4.875 4.350 0.001 0.000 0.270 88 E C -1.261 175.278 176.600 -0.102 0.000 0.927 88 E CA -0.917 55.433 56.400 -0.083 0.000 0.799 88 E CB 1.663 31.321 29.700 -0.070 0.000 1.172 88 E HN 0.619 nan 8.360 nan 0.000 0.404 89 I N 5.814 126.329 120.570 -0.091 0.000 2.325 89 I HA 0.086 4.257 4.170 0.001 0.000 0.291 89 I C 0.847 176.951 176.117 -0.022 0.000 1.019 89 I CA 0.069 61.312 61.300 -0.095 0.000 1.302 89 I CB 0.971 38.889 38.000 -0.136 0.000 1.401 89 I HN 0.702 nan 8.210 nan 0.000 0.485 90 L N 5.536 126.766 121.223 0.010 0.000 2.616 90 L HA 0.134 4.475 4.340 0.001 0.000 0.229 90 L C 0.244 177.152 176.870 0.063 0.000 1.110 90 L CA 0.094 54.951 54.840 0.027 0.000 0.884 90 L CB -0.020 42.047 42.059 0.013 0.000 1.115 90 L HN 0.665 nan 8.230 nan 0.000 0.481 91 Q N -1.189 118.684 119.800 0.121 0.000 2.309 91 Q HA 0.327 4.668 4.340 0.001 0.000 0.273 91 Q C -1.115 175.024 176.000 0.232 0.000 1.040 91 Q CA -0.640 55.246 55.803 0.138 0.000 0.834 91 Q CB 0.912 29.707 28.738 0.096 0.000 1.345 91 Q HN 0.034 nan 8.270 nan 0.000 0.414 92 N N 0.525 119.334 118.700 0.182 0.000 2.353 92 N HA 0.422 5.163 4.740 0.001 0.000 0.248 92 N C -0.164 175.457 175.510 0.186 0.000 1.240 92 N CA 1.001 54.194 53.050 0.238 0.000 0.862 92 N CB 0.454 39.016 38.487 0.125 0.000 1.086 92 N HN 0.794 nan 8.380 nan 0.000 0.453 93 G N 0.592 109.523 108.800 0.219 0.000 2.321 93 G HA2 0.206 4.166 3.960 0.001 0.000 0.296 93 G HA3 0.206 4.166 3.960 0.001 0.000 0.296 93 G C -1.878 173.036 174.900 0.023 0.000 1.287 93 G CA -0.845 44.246 45.100 -0.015 0.000 0.846 93 G HN 0.401 nan 8.290 nan 0.000 0.508 94 L N 0.262 121.413 121.223 -0.120 0.000 2.307 94 L HA 0.756 5.097 4.340 0.001 0.000 0.282 94 L C -1.100 175.702 176.870 -0.113 0.000 1.051 94 L CA -0.850 53.992 54.840 0.003 0.000 0.804 94 L CB 1.146 43.199 42.059 -0.009 0.000 1.197 94 L HN 0.619 nan 8.230 nan 0.000 0.431 95 Y N 3.957 124.335 120.300 0.130 0.000 2.536 95 Y HA 0.449 5.000 4.550 0.001 0.000 0.347 95 Y C -0.447 175.574 175.900 0.201 0.000 1.000 95 Y CA -0.950 57.248 58.100 0.165 0.000 1.051 95 Y CB 1.987 40.563 38.460 0.194 0.000 1.259 95 Y HN 0.310 nan 8.280 nan 0.000 0.468 96 L N 4.442 125.894 121.223 0.382 0.000 2.305 96 L HA 0.628 4.969 4.340 0.001 0.000 0.284 96 L C -1.267 175.877 176.870 0.457 0.000 1.013 96 L CA -1.030 54.010 54.840 0.333 0.000 0.819 96 L CB 0.371 42.569 42.059 0.231 0.000 1.227 96 L HN 0.572 nan 8.230 nan 0.000 0.417 97 I N 6.591 127.433 120.570 0.453 0.000 2.412 97 I HA 0.468 4.638 4.170 0.001 0.000 0.296 97 I C -0.812 175.577 176.117 0.454 0.000 0.987 97 I CA -0.689 60.888 61.300 0.461 0.000 1.180 97 I CB 1.610 39.846 38.000 0.393 0.000 1.340 97 I HN 0.722 nan 8.210 nan 0.000 0.455 98 Y N 3.576 124.075 120.300 0.331 0.000 2.638 98 Y HA 0.988 5.539 4.550 0.001 0.000 0.339 98 Y C -0.108 175.941 175.900 0.249 0.000 1.084 98 Y CA -0.854 57.392 58.100 0.242 0.000 1.068 98 Y CB 1.741 40.333 38.460 0.220 0.000 1.294 98 Y HN 0.704 nan 8.280 nan 0.000 0.480 99 G N 0.310 109.244 108.800 0.222 0.000 2.333 99 G HA2 0.417 4.378 3.960 0.001 0.000 0.288 99 G HA3 0.417 4.378 3.960 0.001 0.000 0.288 99 G C -2.376 172.390 174.900 -0.222 0.000 1.286 99 G CA -1.146 43.862 45.100 -0.153 0.000 0.865 99 G HN 0.740 nan 8.290 nan 0.000 0.506 100 Q N -1.245 118.271 119.800 -0.473 0.000 2.289 100 Q HA 0.575 4.916 4.340 0.001 0.000 0.270 100 Q C 0.784 176.746 176.000 -0.064 0.000 1.038 100 Q CA -0.154 55.543 55.803 -0.176 0.000 0.812 100 Q CB 2.197 30.890 28.738 -0.074 0.000 1.300 100 Q HN 1.155 nan 8.270 nan 0.000 0.427 101 V N 0.959 120.877 119.914 0.006 0.000 3.129 101 V HA 0.439 4.560 4.120 0.001 0.000 0.259 101 V C 0.529 176.697 176.094 0.125 0.000 1.116 101 V CA 1.638 63.964 62.300 0.045 0.000 1.127 101 V CB -0.300 31.500 31.823 -0.039 0.000 0.742 101 V HN 0.810 nan 8.190 nan 0.000 0.474 102 A N 0.056 122.953 122.820 0.129 0.000 2.190 102 A HA 0.364 4.685 4.320 0.001 0.000 0.620 102 A C -1.210 176.460 177.584 0.144 0.000 0.140 102 A CA -0.527 51.602 52.037 0.153 0.000 0.177 102 A CB -2.396 16.703 19.000 0.165 0.000 3.567 102 A HN 0.731 nan 8.150 nan 0.000 0.513 114 E N 1.770 122.159 120.200 0.315 0.000 2.406 114 E HA 0.578 4.929 4.350 0.001 0.000 0.297 114 E C -2.328 174.096 176.600 -0.293 0.000 0.917 114 E CA -0.604 55.826 56.400 0.050 0.000 0.795 114 E CB 2.392 32.124 29.700 0.054 0.000 1.285 114 E HN 0.688 nan 8.360 nan 0.000 0.400 115 V N 4.584 124.231 119.914 -0.445 0.000 2.532 115 V HA 0.657 4.778 4.120 0.001 0.000 0.295 115 V C -0.106 175.729 176.094 -0.431 0.000 1.041 115 V CA -0.583 61.363 62.300 -0.589 0.000 0.926 115 V CB 1.505 32.877 31.823 -0.751 0.000 0.992 115 V HN 0.636 nan 8.190 nan 0.000 0.457 116 R N 3.679 123.905 120.500 -0.457 0.000 2.651 116 R HA 0.684 5.025 4.340 0.001 0.000 0.278 116 R C -1.908 174.203 176.300 -0.316 0.000 1.010 116 R CA -0.880 55.024 56.100 -0.326 0.000 0.896 116 R CB 2.011 32.178 30.300 -0.221 0.000 1.211 116 R HN 0.508 nan 8.270 nan 0.000 0.456 117 L N 2.270 123.276 121.223 -0.362 0.000 2.325 117 L HA 0.518 4.859 4.340 0.001 0.000 0.279 117 L C -1.381 175.266 176.870 -0.372 0.000 1.054 117 L CA -0.697 53.913 54.840 -0.384 0.000 0.804 117 L CB 0.816 42.647 42.059 -0.380 0.000 1.200 117 L HN 0.615 nan 8.230 nan 0.000 0.436 118 Y N 3.303 123.392 120.300 -0.351 0.000 2.477 118 Y HA 0.468 5.019 4.550 0.001 0.000 0.347 118 Y C -0.425 175.300 175.900 -0.292 0.000 0.981 118 Y CA -0.721 57.217 58.100 -0.270 0.000 1.033 118 Y CB 1.932 40.267 38.460 -0.208 0.000 1.245 118 Y HN 0.471 nan 8.280 nan 0.000 0.455 119 K N 3.808 124.129 120.400 -0.131 0.000 2.358 119 K HA 0.368 4.689 4.320 0.001 0.000 0.260 119 K C -0.264 176.305 176.600 -0.052 0.000 0.956 119 K CA -0.283 55.912 56.287 -0.152 0.000 0.834 119 K CB 0.533 32.879 32.500 -0.257 0.000 1.102 119 K HN 0.933 nan 8.250 nan 0.000 0.431 120 N N 1.954 120.633 118.700 -0.035 0.000 1.194 120 N HA -0.359 4.382 4.740 0.001 0.000 0.131 120 N C 0.998 176.529 175.510 0.035 0.000 0.688 120 N CA 2.679 55.724 53.050 -0.009 0.000 0.927 120 N CB -1.015 37.463 38.487 -0.015 0.000 1.224 120 N HN 0.724 nan 8.380 nan 0.000 0.529 121 K N 1.046 121.472 120.400 0.044 0.000 2.426 121 K HA 0.091 4.412 4.320 0.001 0.000 0.193 121 K C 0.107 176.822 176.600 0.191 0.000 1.028 121 K CA 1.219 57.554 56.287 0.080 0.000 1.047 121 K CB -0.155 32.365 32.500 0.033 0.000 0.821 121 K HN 0.498 nan 8.250 nan 0.000 0.513 122 D N 0.267 120.734 120.400 0.112 0.000 2.198 122 D HA 0.198 4.839 4.640 0.001 0.000 0.245 122 D C -0.400 175.776 176.300 -0.206 0.000 1.079 122 D CA -0.313 53.686 54.000 -0.002 0.000 0.854 122 D CB 1.525 42.292 40.800 -0.055 0.000 1.148 122 D HN 0.379 nan 8.370 nan 0.000 0.456 123 M N 3.533 122.844 119.600 -0.482 0.000 2.146 123 M HA 0.212 4.693 4.480 0.001 0.000 0.352 123 M C 0.559 176.587 176.300 -0.452 0.000 1.343 123 M CA -0.123 54.644 55.300 -0.889 0.000 1.115 123 M CB 0.364 32.410 32.600 -0.924 0.000 1.657 123 M HN 0.496 nan 8.290 nan 0.000 0.471 124 I N 1.097 121.417 120.570 -0.416 0.000 4.181 124 I HA 0.352 4.523 4.170 0.001 0.000 0.331 124 I C 0.032 176.058 176.117 -0.152 0.000 1.312 124 I CA -0.221 60.947 61.300 -0.221 0.000 1.146 124 I CB 0.372 38.227 38.000 -0.243 0.000 1.074 124 I HN 0.735 nan 8.210 nan 0.000 0.402 125 Q N 1.376 121.039 119.800 -0.229 0.000 2.386 125 Q HA 0.326 4.667 4.340 0.001 0.000 0.274 125 Q C -1.464 174.413 176.000 -0.204 0.000 1.011 125 Q CA -0.400 55.309 55.803 -0.157 0.000 0.867 125 Q CB 3.002 31.682 28.738 -0.097 0.000 1.409 125 Q HN 0.194 nan 8.270 nan 0.000 0.395 126 T N 3.595 118.059 114.554 -0.149 0.000 2.879 126 T HA 0.564 4.915 4.350 0.001 0.000 0.290 126 T C -0.832 173.816 174.700 -0.087 0.000 0.993 126 T CA -0.462 61.551 62.100 -0.144 0.000 0.975 126 T CB 0.545 69.339 68.868 -0.123 0.000 0.981 126 T HN 0.482 nan 8.240 nan 0.000 0.439 127 L N 4.351 125.514 121.223 -0.100 0.000 2.375 127 L HA 0.723 5.063 4.340 0.001 0.000 0.268 127 L C 0.729 177.675 176.870 0.127 0.000 1.058 127 L CA -0.669 54.165 54.840 -0.010 0.000 0.803 127 L CB 1.780 43.808 42.059 -0.052 0.000 1.212 127 L HN 1.026 nan 8.230 nan 0.000 0.451 128 T N -2.481 112.280 114.554 0.346 0.000 5.335 128 T HA 0.057 4.408 4.350 0.001 0.000 0.286 128 T C -0.008 174.758 174.700 0.110 0.000 0.923 128 T CA -0.795 61.582 62.100 0.461 0.000 0.581 128 T CB -0.799 68.185 68.868 0.194 0.000 0.565 128 T HN 0.536 nan 8.240 nan 0.000 0.261 133 I N 2.564 123.155 120.570 0.034 0.000 2.901 133 I HA 0.294 4.465 4.170 0.001 0.000 0.289 133 I C -0.936 175.206 176.117 0.042 0.000 1.553 133 I CA -0.131 61.191 61.300 0.035 0.000 0.829 133 I CB 1.270 39.285 38.000 0.025 0.000 1.840 133 I HN 0.131 nan 8.210 nan 0.000 0.606 134 Q N 1.943 121.775 119.800 0.054 0.000 2.814 134 Q HA 0.572 4.913 4.340 0.001 0.000 0.322 134 Q C -1.181 174.849 176.000 0.050 0.000 0.888 134 Q CA -0.936 54.896 55.803 0.048 0.000 0.768 134 Q CB 2.563 31.322 28.738 0.034 0.000 1.443 134 Q HN 0.581 nan 8.270 nan 0.000 0.497 135 N N -2.174 116.551 118.700 0.042 0.000 2.357 135 N HA 0.710 5.451 4.740 0.001 0.000 0.284 135 N C -0.738 174.791 175.510 0.033 0.000 1.236 135 N CA -0.779 52.295 53.050 0.040 0.000 0.774 135 N CB 2.085 40.617 38.487 0.075 0.000 1.534 135 N HN 0.339 nan 8.380 nan 0.000 0.478 136 V N -1.501 118.429 119.914 0.026 0.000 2.966 136 V HA 1.003 5.124 4.120 0.001 0.000 0.317 136 V C 0.920 177.065 176.094 0.085 0.000 1.070 136 V CA 0.551 62.857 62.300 0.011 0.000 1.008 136 V CB 0.367 32.143 31.823 -0.079 0.000 1.070 136 V HN 1.334 nan 8.190 nan 0.000 0.457 137 G N 0.740 109.594 108.800 0.090 0.000 2.408 137 G HA2 0.516 4.477 3.960 0.001 0.000 0.204 137 G HA3 0.516 4.477 3.960 0.001 0.000 0.204 137 G C 0.471 175.502 174.900 0.218 0.000 1.186 137 G CA -0.017 45.208 45.100 0.207 0.000 1.139 137 G HN 2.990 nan 8.290 nan 0.000 0.563 138 G N -3.053 105.856 108.800 0.182 0.000 2.334 138 G HA2 0.560 4.521 3.960 0.001 0.000 0.315 138 G HA3 0.560 4.521 3.960 0.001 0.000 0.315 138 G C -0.681 174.107 174.900 -0.186 0.000 1.284 138 G CA 0.646 45.692 45.100 -0.089 0.000 0.985 138 G HN 1.827 nan 8.290 nan 0.000 0.504 139 T N 0.840 115.060 114.554 -0.556 0.000 2.812 139 T HA 0.737 5.088 4.350 0.001 0.000 0.282 139 T C -1.335 173.064 174.700 -0.501 0.000 0.990 139 T CA -0.088 61.841 62.100 -0.285 0.000 0.960 139 T CB 1.046 69.842 68.868 -0.121 0.000 0.948 139 T HN 0.553 nan 8.240 nan 0.000 0.438 140 Y N 0.143 120.511 120.300 0.114 0.000 2.588 140 Y HA 0.459 5.009 4.550 0.001 0.000 0.343 140 Y C 0.169 176.142 175.900 0.123 0.000 1.065 140 Y CA -1.430 56.720 58.100 0.082 0.000 1.038 140 Y CB 1.310 39.792 38.460 0.037 0.000 1.297 140 Y HN 0.497 nan 8.280 nan 0.000 0.467 141 E N 2.709 123.052 120.200 0.238 0.000 2.105 141 E HA 0.424 4.775 4.350 0.001 0.000 0.285 141 E C -1.497 175.126 176.600 0.037 0.000 1.055 141 E CA -0.087 56.411 56.400 0.164 0.000 0.843 141 E CB 0.443 30.214 29.700 0.118 0.000 1.067 141 E HN 0.600 nan 8.360 nan 0.000 0.398 142 L N 4.074 125.382 121.223 0.141 0.000 2.322 142 L HA 0.462 4.803 4.340 0.001 0.000 0.269 142 L C -0.259 176.671 176.870 0.101 0.000 1.012 142 L CA -1.057 53.770 54.840 -0.021 0.000 0.815 142 L CB 1.601 43.597 42.059 -0.104 0.000 1.295 142 L HN 0.547 nan 8.230 nan 0.000 0.438 143 H N 0.059 119.164 119.070 0.059 0.000 2.731 143 H HA 0.269 4.826 4.556 0.002 0.000 0.368 143 H C -0.604 174.740 175.328 0.027 0.000 1.168 143 H CA -0.949 55.134 56.048 0.058 0.000 1.181 143 H CB 2.359 32.150 29.762 0.048 0.000 1.743 143 H HN 0.247 nan 8.280 nan 0.000 0.547 144 V N 2.004 122.017 119.914 0.164 0.000 2.584 144 V HA 0.212 4.333 4.120 0.001 0.000 0.303 144 V C 1.232 177.361 176.094 0.057 0.000 1.035 144 V CA 2.058 64.406 62.300 0.080 0.000 1.172 144 V CB -0.258 31.596 31.823 0.052 0.000 0.896 144 V HN 1.132 nan 8.190 nan 0.000 0.486 145 G N 4.318 113.133 108.800 0.026 0.000 2.213 145 G HA2 -0.199 3.762 3.960 0.001 0.000 0.236 145 G HA3 -0.199 3.762 3.960 0.001 0.000 0.236 145 G C 0.010 174.912 174.900 0.004 0.000 0.991 145 G CA 0.165 45.273 45.100 0.013 0.000 0.629 145 G HN 0.784 nan 8.290 nan 0.000 0.517 146 D N 1.612 122.015 120.400 0.004 0.000 2.382 146 D HA 0.500 5.141 4.640 0.001 0.000 0.240 146 D C 1.035 177.307 176.300 -0.047 0.000 1.146 146 D CA 1.366 55.349 54.000 -0.027 0.000 0.897 146 D CB 1.175 41.942 40.800 -0.055 0.000 1.197 146 D HN 0.562 nan 8.370 nan 0.000 0.432 147 T N -1.433 113.094 114.554 -0.046 0.000 2.887 147 T HA 0.718 5.069 4.350 0.001 0.000 0.288 147 T C -0.266 174.405 174.700 -0.048 0.000 1.021 147 T CA -0.858 61.221 62.100 -0.035 0.000 1.000 147 T CB 0.956 69.814 68.868 -0.017 0.000 1.034 147 T HN 0.127 nan 8.240 nan 0.000 0.467 148 I N 3.336 123.899 120.570 -0.010 0.000 2.436 148 I HA 0.486 4.657 4.170 0.001 0.000 0.289 148 I C -0.827 175.281 176.117 -0.014 0.000 1.010 148 I CA -0.362 60.888 61.300 -0.084 0.000 1.098 148 I CB 1.881 39.802 38.000 -0.132 0.000 1.266 148 I HN 0.823 nan 8.210 nan 0.000 0.434 149 D N 6.058 126.399 120.400 -0.098 0.000 2.531 149 D HA 0.449 5.090 4.640 0.001 0.000 0.244 149 D C -1.035 175.084 176.300 -0.301 0.000 1.090 149 D CA -0.635 53.313 54.000 -0.087 0.000 0.989 149 D CB 1.720 42.565 40.800 0.076 0.000 1.433 149 D HN 0.214 nan 8.370 nan 0.000 0.492 150 L N 0.926 121.977 121.223 -0.286 0.000 2.296 150 L HA 0.552 4.893 4.340 0.001 0.000 0.286 150 L C -0.558 176.048 176.870 -0.440 0.000 1.023 150 L CA -0.805 53.745 54.840 -0.483 0.000 0.812 150 L CB 0.912 42.643 42.059 -0.546 0.000 1.223 150 L HN 0.592 nan 8.230 nan 0.000 0.421 151 I N 0.532 120.797 120.570 -0.508 0.000 2.646 151 I HA 0.598 4.769 4.170 0.001 0.000 0.299 151 I C -1.655 174.098 176.117 -0.607 0.000 1.036 151 I CA -0.643 60.417 61.300 -0.400 0.000 1.074 151 I CB 2.405 40.277 38.000 -0.213 0.000 1.258 151 I HN 0.337 nan 8.210 nan 0.000 0.430 152 F N 2.651 122.409 119.950 -0.321 0.000 2.563 152 F HA 0.890 5.418 4.527 0.001 0.000 0.316 152 F C 0.507 176.191 175.800 -0.194 0.000 1.076 152 F CA 0.120 57.937 58.000 -0.306 0.000 0.921 152 F CB 1.716 40.499 39.000 -0.361 0.000 1.209 152 F HN 0.991 nan 8.300 nan 0.000 0.462 164 Y N -0.000 120.540 120.300 0.401 0.000 2.656 164 Y HA 0.891 5.442 4.550 0.001 0.000 0.334 164 Y C -1.987 174.152 175.900 0.397 0.000 1.179 164 Y CA -1.695 56.603 58.100 0.329 0.000 1.050 164 Y CB 1.057 39.562 38.460 0.074 0.000 1.308 164 Y HN 0.986 nan 8.280 nan 0.000 0.456 165 W N 1.140 122.522 121.300 0.135 0.000 3.118 165 W HA 0.894 5.555 4.660 0.001 0.000 0.328 165 W C -1.482 174.945 176.519 -0.153 0.000 1.239 165 W CA -1.495 55.793 57.345 -0.095 0.000 1.176 165 W CB 1.590 31.038 29.460 -0.020 0.000 1.433 165 W HN 1.131 nan 8.180 nan 0.000 0.562 166 G N 1.066 109.534 108.800 -0.553 0.000 2.690 166 G HA2 0.696 4.657 3.960 0.001 0.000 0.291 166 G HA3 0.696 4.657 3.960 0.001 0.000 0.291 166 G C -2.476 172.234 174.900 -0.317 0.000 1.403 166 G CA -1.041 43.603 45.100 -0.761 0.000 0.864 166 G HN 0.714 nan 8.290 nan 0.000 0.480 167 I N 0.131 120.778 120.570 0.130 0.000 2.582 167 I HA 0.629 4.800 4.170 0.001 0.000 0.292 167 I C -1.296 175.100 176.117 0.465 0.000 1.066 167 I CA -1.302 60.237 61.300 0.399 0.000 1.053 167 I CB 2.023 40.244 38.000 0.368 0.000 1.241 167 I HN 0.413 nan 8.210 nan 0.000 0.421 168 I N 6.581 127.435 120.570 0.474 0.000 2.689 168 I HA 0.408 4.579 4.170 0.001 0.000 0.299 168 I C -0.779 175.460 176.117 0.204 0.000 1.059 168 I CA -0.695 60.788 61.300 0.306 0.000 1.055 168 I CB 1.618 39.736 38.000 0.197 0.000 1.243 168 I HN 0.382 nan 8.210 nan 0.000 0.425 169 L N 5.242 126.477 121.223 0.019 0.000 2.283 169 L HA 0.343 4.684 4.340 0.001 0.000 0.287 169 L C 0.509 177.269 176.870 -0.184 0.000 1.073 169 L CA -0.204 54.438 54.840 -0.330 0.000 0.822 169 L CB 0.881 42.779 42.059 -0.267 0.000 1.186 169 L HN 0.775 nan 8.230 nan 0.000 0.436 170 L N 5.190 126.302 121.223 -0.185 0.000 2.095 170 L HA 0.197 4.538 4.340 0.001 0.000 0.204 170 L C 0.765 177.567 176.870 -0.114 0.000 1.080 170 L CA 0.709 55.493 54.840 -0.094 0.000 0.759 170 L CB -0.174 41.856 42.059 -0.048 0.000 0.914 170 L HN 0.764 nan 8.230 nan 0.000 0.439 171 A N 0.097 122.816 122.820 -0.169 0.000 2.566 171 A HA 0.490 4.810 4.320 0.001 0.000 0.290 171 A C -1.326 176.156 177.584 -0.170 0.000 1.071 171 A CA -0.474 51.480 52.037 -0.138 0.000 0.658 171 A CB 0.867 19.806 19.000 -0.102 0.000 1.285 171 A HN 0.357 nan 8.150 nan 0.000 0.427 172 N N 0.781 119.391 118.700 -0.150 0.000 2.732 172 N HA 0.404 5.145 4.740 0.001 0.000 0.235 172 N C -2.761 172.642 175.510 -0.179 0.000 1.466 172 N CA -0.932 52.026 53.050 -0.154 0.000 0.751 172 N CB 1.145 39.565 38.487 -0.112 0.000 1.317 172 N HN 0.521 nan 8.380 nan 0.000 0.525 173 P HA 0.064 nan 4.420 nan 0.000 0.272 173 P C 0.421 177.509 177.300 -0.354 0.000 1.223 173 P CA -0.186 62.706 63.100 -0.346 0.000 0.784 173 P CB 1.459 32.823 31.700 -0.559 0.000 0.923 174 Q N 0.487 120.174 119.800 -0.189 0.000 2.248 174 Q HA -0.151 4.190 4.340 0.001 0.000 0.208 174 Q C 1.335 177.321 176.000 -0.024 0.000 0.984 174 Q CA 1.402 57.160 55.803 -0.074 0.000 0.875 174 Q CB -0.548 28.193 28.738 0.005 0.000 0.910 174 Q HN 0.664 nan 8.270 nan 0.000 0.433 175 F N -1.090 118.870 119.950 0.017 0.000 2.708 175 F HA 0.330 4.858 4.527 0.001 0.000 0.299 175 F C 0.468 176.286 175.800 0.031 0.000 1.289 175 F CA -0.343 57.670 58.000 0.022 0.000 1.444 175 F CB -0.906 38.109 39.000 0.025 0.000 1.086 175 F HN -0.166 nan 8.300 nan 0.000 0.528 176 I N 0.000 120.567 120.570 -0.006 0.000 2.984 176 I HA 0.000 4.171 4.170 0.001 0.000 0.288 176 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 176 I CB 0.000 38.016 38.000 0.027 0.000 1.214 176 I HN 0.000 nan 8.210 nan 0.000 0.494