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 3n4r_1_B DATA FIRST_RESID 70 DATA SEQUENCE NSEVIKDLYE YLCNVRVHKS YEDDSGLWFD ISQGTXXXXX XXXYSIXDYK DATA SEQUENCE LGFVKGXXXX XEVIYAPVLK QRSTEELYSL QSKLPEYXFE TLSFPLSSLN DATA SEQUENCE QFYNKIAKSL N 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.529 175.510 0.032 0.000 1.280 70 N CA 0.000 53.065 53.050 0.025 0.000 0.885 70 N CB 0.000 38.499 38.487 0.020 0.000 1.341 71 S N 0.077 115.796 115.700 0.032 0.000 2.383 71 S HA -0.045 4.417 4.470 -0.014 0.000 0.229 71 S C 2.079 176.707 174.600 0.046 0.000 1.030 71 S CA 2.569 60.792 58.200 0.038 0.000 1.002 71 S CB -0.724 62.494 63.200 0.029 0.000 0.829 71 S HN 1.274 nan 8.310 nan 0.000 0.467 72 E N 1.444 121.670 120.200 0.043 0.000 2.070 72 E HA -0.097 4.244 4.350 -0.014 0.000 0.197 72 E C 2.274 178.909 176.600 0.059 0.000 1.004 72 E CA 1.876 58.305 56.400 0.049 0.000 0.805 72 E CB -1.589 28.138 29.700 0.046 0.000 0.744 72 E HN 0.663 nan 8.360 nan 0.000 0.451 73 V N 0.455 120.400 119.914 0.053 0.000 2.515 73 V HA -0.135 3.977 4.120 -0.014 0.000 0.250 73 V C 2.612 178.745 176.094 0.064 0.000 1.058 73 V CA 1.611 63.944 62.300 0.055 0.000 1.064 73 V CB -0.430 31.415 31.823 0.037 0.000 0.675 73 V HN 0.548 nan 8.190 nan 0.000 0.461 74 I N -0.545 120.069 120.570 0.072 0.000 2.439 74 I HA -0.163 3.999 4.170 -0.014 0.000 0.251 74 I C 2.619 178.856 176.117 0.201 0.000 1.139 74 I CA 1.245 62.608 61.300 0.105 0.000 1.438 74 I CB -0.205 37.872 38.000 0.129 0.000 1.085 74 I HN 0.268 nan 8.210 nan 0.000 0.427 75 K N 0.685 121.177 120.400 0.152 0.000 2.001 75 K HA -0.242 4.070 4.320 -0.014 0.000 0.214 75 K C 1.717 178.392 176.600 0.126 0.000 1.050 75 K CA 1.973 58.338 56.287 0.130 0.000 0.934 75 K CB -0.286 32.245 32.500 0.052 0.000 0.718 75 K HN 0.218 nan 8.250 nan 0.000 0.443 76 D N 0.939 121.403 120.400 0.106 0.000 2.149 76 D HA -0.198 4.433 4.640 -0.014 0.000 0.194 76 D C 1.814 178.237 176.300 0.204 0.000 1.001 76 D CA 0.919 55.003 54.000 0.140 0.000 0.849 76 D CB -0.249 40.657 40.800 0.178 0.000 0.939 76 D HN 0.044 nan 8.370 nan 0.000 0.449 77 L N -0.242 121.059 121.223 0.130 0.000 1.994 77 L HA -0.189 4.143 4.340 -0.014 0.000 0.208 77 L C 2.083 178.966 176.870 0.022 0.000 1.071 77 L CA 1.645 56.515 54.840 0.050 0.000 0.745 77 L CB -0.961 41.026 42.059 -0.120 0.000 0.892 77 L HN 0.025 nan 8.230 nan 0.000 0.431 78 Y N 0.242 120.559 120.300 0.028 0.000 2.274 78 Y HA -0.234 4.308 4.550 -0.014 0.000 0.290 78 Y C 2.707 178.597 175.900 -0.017 0.000 1.145 78 Y CA 1.782 59.877 58.100 -0.008 0.000 1.203 78 Y CB -0.365 38.063 38.460 -0.053 0.000 0.984 78 Y HN 0.439 nan 8.280 nan 0.000 0.533 79 E N -0.757 119.493 120.200 0.084 0.000 2.072 79 E HA -0.230 4.111 4.350 -0.014 0.000 0.191 79 E C 1.502 178.034 176.600 -0.113 0.000 0.985 79 E CA 1.448 57.801 56.400 -0.078 0.000 0.801 79 E CB -0.273 29.278 29.700 -0.247 0.000 0.750 79 E HN 0.536 nan 8.360 nan 0.000 0.452 80 Y N -0.256 120.073 120.300 0.050 0.000 2.337 80 Y HA -0.054 4.488 4.550 -0.014 0.000 0.293 80 Y C 2.010 177.930 175.900 0.033 0.000 1.123 80 Y CA 0.591 58.712 58.100 0.035 0.000 1.201 80 Y CB -0.067 38.402 38.460 0.015 0.000 1.011 80 Y HN 0.154 nan 8.280 nan 0.000 0.545 81 L N -1.544 119.778 121.223 0.164 0.000 2.162 81 L HA -0.042 4.290 4.340 -0.014 0.000 0.205 81 L C 1.346 178.288 176.870 0.119 0.000 1.086 81 L CA 1.666 56.564 54.840 0.096 0.000 0.778 81 L CB -0.170 41.892 42.059 0.005 0.000 0.928 81 L HN 0.217 nan 8.230 nan 0.000 0.446 82 C N -0.351 119.039 119.300 0.149 0.000 3.491 82 C HA 0.390 4.841 4.460 -0.014 0.000 0.298 82 C C 0.821 175.953 174.990 0.236 0.000 1.424 82 C CA -0.470 58.676 59.018 0.212 0.000 1.772 82 C CB -0.907 26.944 27.740 0.186 0.000 2.447 82 C HN 0.648 nan 8.230 nan 0.000 0.670 83 N N 0.754 119.538 118.700 0.140 0.000 2.747 83 N HA -0.133 4.598 4.740 -0.014 0.000 0.249 83 N C -0.697 174.884 175.510 0.120 0.000 1.107 83 N CA 0.963 54.072 53.050 0.098 0.000 0.707 83 N CB -1.240 37.306 38.487 0.097 0.000 1.054 83 N HN 0.455 nan 8.380 nan 0.000 0.555 84 V N -0.451 119.526 119.914 0.106 0.000 2.735 84 V HA 0.591 4.703 4.120 -0.014 0.000 0.310 84 V C 0.418 176.485 176.094 -0.045 0.000 1.061 84 V CA -0.891 61.449 62.300 0.067 0.000 0.913 84 V CB 2.817 34.695 31.823 0.092 0.000 1.005 84 V HN 0.168 nan 8.190 nan 0.000 0.428 85 R N 2.089 122.510 120.500 -0.132 0.000 2.621 85 R HA 0.805 5.137 4.340 -0.014 0.000 0.292 85 R C -1.877 174.154 176.300 -0.448 0.000 0.969 85 R CA -0.472 55.462 56.100 -0.277 0.000 0.887 85 R CB 2.234 32.350 30.300 -0.306 0.000 1.180 85 R HN 0.573 nan 8.270 nan 0.000 0.450 86 V N 5.324 125.000 119.914 -0.396 0.000 2.357 86 V HA 0.262 4.373 4.120 -0.014 0.000 0.284 86 V C 0.383 176.306 176.094 -0.285 0.000 1.018 86 V CA -0.568 61.536 62.300 -0.326 0.000 0.841 86 V CB 1.280 32.961 31.823 -0.237 0.000 0.991 86 V HN 0.877 nan 8.190 nan 0.000 0.437 87 H N 3.552 122.630 119.070 0.013 0.000 2.297 87 H HA 0.314 4.862 4.556 -0.013 0.000 0.317 87 H C 0.958 176.313 175.328 0.045 0.000 1.062 87 H CA 1.243 57.310 56.048 0.031 0.000 1.431 87 H CB 0.334 30.119 29.762 0.039 0.000 1.452 87 H HN 0.608 nan 8.280 nan 0.000 0.565 88 K N 0.977 121.482 120.400 0.174 0.000 2.350 88 K HA 0.662 4.974 4.320 -0.014 0.000 0.241 88 K C -0.566 175.909 176.600 -0.207 0.000 0.994 88 K CA -0.826 55.501 56.287 0.066 0.000 0.839 88 K CB 2.030 34.680 32.500 0.250 0.000 1.244 88 K HN 0.180 nan 8.250 nan 0.000 0.443 89 S N 0.100 115.620 115.700 -0.300 0.000 2.536 89 S HA 0.884 5.346 4.470 -0.014 0.000 0.287 89 S C -1.665 172.658 174.600 -0.461 0.000 1.101 89 S CA -0.537 57.355 58.200 -0.512 0.000 0.950 89 S CB 0.518 63.630 63.200 -0.146 0.000 1.056 89 S HN 0.750 nan 8.310 nan 0.000 0.481 90 Y N -0.439 119.800 120.300 -0.101 0.000 2.474 90 Y HA 0.435 4.981 4.550 -0.007 0.000 0.326 90 Y C -0.860 175.042 175.900 0.003 0.000 1.160 90 Y CA -1.237 56.844 58.100 -0.032 0.000 1.056 90 Y CB 0.712 39.173 38.460 0.001 0.000 1.330 90 Y HN 0.514 nan 8.280 nan 0.000 0.447 91 E N 2.016 122.319 120.200 0.172 0.000 2.146 91 E HA 0.444 4.785 4.350 -0.014 0.000 0.282 91 E C -1.475 175.227 176.600 0.171 0.000 0.989 91 E CA -0.519 55.978 56.400 0.162 0.000 0.799 91 E CB 2.514 32.256 29.700 0.070 0.000 1.088 91 E HN 0.726 nan 8.360 nan 0.000 0.397 92 D N 2.504 123.035 120.400 0.218 0.000 2.614 92 D HA 0.074 4.705 4.640 -0.014 0.000 0.264 92 D C 0.208 176.590 176.300 0.137 0.000 1.092 92 D CA 0.260 54.324 54.000 0.108 0.000 1.071 92 D CB 1.073 41.877 40.800 0.007 0.000 1.443 92 D HN 0.601 nan 8.370 nan 0.000 0.528 93 D N 0.031 120.473 120.400 0.071 0.000 3.945 93 D HA -0.306 4.325 4.640 -0.014 0.000 0.166 93 D C -0.373 175.984 176.300 0.094 0.000 0.775 93 D CA 1.053 55.102 54.000 0.081 0.000 0.954 93 D CB -1.354 39.515 40.800 0.116 0.000 0.433 93 D HN 0.316 nan 8.370 nan 0.000 0.385 94 S N 0.783 116.555 115.700 0.119 0.000 2.259 94 S HA 0.571 5.033 4.470 -0.014 0.000 0.181 94 S C -0.436 174.232 174.600 0.113 0.000 1.589 94 S CA 0.281 58.537 58.200 0.094 0.000 1.234 94 S CB 0.168 63.401 63.200 0.056 0.000 1.119 94 S HN 0.921 nan 8.310 nan 0.000 0.458 95 G N 2.660 111.549 108.800 0.149 0.000 2.657 95 G HA2 0.403 4.354 3.960 -0.014 0.000 0.303 95 G HA3 0.403 4.354 3.960 -0.014 0.000 0.303 95 G C -1.868 173.047 174.900 0.026 0.000 1.457 95 G CA -0.805 44.330 45.100 0.057 0.000 0.982 95 G HN 0.560 nan 8.290 nan 0.000 0.583 96 L N 1.865 123.009 121.223 -0.132 0.000 2.315 96 L HA 0.744 5.075 4.340 -0.014 0.000 0.283 96 L C -0.993 175.661 176.870 -0.360 0.000 1.089 96 L CA -0.844 53.873 54.840 -0.204 0.000 0.833 96 L CB -0.139 41.761 42.059 -0.266 0.000 1.170 96 L HN 0.485 nan 8.230 nan 0.000 0.442 97 W N 5.316 126.429 121.300 -0.312 0.000 2.573 97 W HA 0.560 5.214 4.660 -0.010 0.000 0.326 97 W C -1.010 175.122 176.519 -0.646 0.000 1.049 97 W CA -0.230 56.969 57.345 -0.244 0.000 1.220 97 W CB 1.374 30.869 29.460 0.059 0.000 1.373 97 W HN 0.238 nan 8.180 nan 0.000 0.507 98 F N 2.123 122.180 119.950 0.178 0.000 2.493 98 F HA 0.257 4.776 4.527 -0.013 0.000 0.329 98 F C 0.089 175.925 175.800 0.061 0.000 1.126 98 F CA -1.143 56.863 58.000 0.010 0.000 0.937 98 F CB 1.252 40.293 39.000 0.067 0.000 1.146 98 F HN 0.067 nan 8.300 nan 0.000 0.442 99 D N 4.235 124.743 120.400 0.179 0.000 2.336 99 D HA 0.280 4.911 4.640 -0.014 0.000 0.249 99 D C -0.134 176.218 176.300 0.087 0.000 1.213 99 D CA 0.201 54.312 54.000 0.184 0.000 0.870 99 D CB 0.619 41.571 40.800 0.254 0.000 1.076 99 D HN 0.106 nan 8.370 nan 0.000 0.483 100 I N 1.057 121.566 120.570 -0.102 0.000 2.460 100 I HA 0.322 4.484 4.170 -0.014 0.000 0.298 100 I C 0.452 176.368 176.117 -0.335 0.000 0.989 100 I CA -0.621 60.471 61.300 -0.348 0.000 1.173 100 I CB 1.541 39.112 38.000 -0.715 0.000 1.338 100 I HN 0.105 nan 8.210 nan 0.000 0.456 101 S N 4.844 120.428 115.700 -0.194 0.000 2.594 101 S HA 0.495 4.956 4.470 -0.014 0.000 0.296 101 S C -0.885 173.728 174.600 0.022 0.000 1.124 101 S CA -0.470 57.727 58.200 -0.006 0.000 1.011 101 S CB 1.291 64.630 63.200 0.232 0.000 1.016 101 S HN 0.655 nan 8.310 nan 0.000 0.485 102 Q N 2.856 122.724 119.800 0.113 0.000 2.292 102 Q HA 0.696 5.028 4.340 -0.014 0.000 0.270 102 Q C -0.321 175.748 176.000 0.115 0.000 1.024 102 Q CA -0.558 55.339 55.803 0.157 0.000 0.768 102 Q CB 1.576 30.488 28.738 0.291 0.000 1.250 102 Q HN 0.841 nan 8.270 nan 0.000 0.447 103 G N 0.889 109.736 108.800 0.079 0.000 2.870 103 G HA2 0.734 4.686 3.960 -0.014 0.000 0.299 103 G HA3 0.734 4.686 3.960 -0.014 0.000 0.299 103 G C -0.958 173.966 174.900 0.040 0.000 1.324 103 G CA -0.118 45.015 45.100 0.055 0.000 0.808 103 G HN 0.633 nan 8.290 nan 0.000 0.535 114 S N 2.489 118.212 115.700 0.037 0.000 2.498 114 S HA 0.861 5.323 4.470 -0.014 0.000 0.324 114 S C -0.087 174.542 174.600 0.049 0.000 1.071 114 S CA -0.368 57.857 58.200 0.042 0.000 1.113 114 S CB 1.160 64.379 63.200 0.030 0.000 0.976 114 S HN 0.601 nan 8.310 nan 0.000 0.462 118 Y N -2.075 118.317 120.300 0.153 0.000 2.774 118 Y HA 0.603 5.145 4.550 -0.013 0.000 0.346 118 Y C -1.612 174.383 175.900 0.159 0.000 1.222 118 Y CA -1.151 57.008 58.100 0.099 0.000 1.088 118 Y CB 1.054 39.587 38.460 0.122 0.000 1.354 118 Y HN 0.078 nan 8.280 nan 0.000 0.455 119 K N 1.782 122.368 120.400 0.310 0.000 2.207 119 K HA 0.713 5.025 4.320 -0.014 0.000 0.255 119 K C -1.552 175.322 176.600 0.456 0.000 0.941 119 K CA -0.830 55.674 56.287 0.361 0.000 0.825 119 K CB 2.202 34.938 32.500 0.392 0.000 1.119 119 K HN 0.648 nan 8.250 nan 0.000 0.430 120 L N 1.849 123.310 121.223 0.396 0.000 2.325 120 L HA 0.490 4.821 4.340 -0.014 0.000 0.281 120 L C 0.103 176.810 176.870 -0.272 0.000 1.004 120 L CA -0.762 54.138 54.840 0.100 0.000 0.823 120 L CB 1.874 44.032 42.059 0.165 0.000 1.236 120 L HN 0.742 nan 8.230 nan 0.000 0.415 121 G N 2.560 110.757 108.800 -1.005 0.000 2.470 121 G HA2 0.640 4.591 3.960 -0.014 0.000 0.320 121 G HA3 0.640 4.591 3.960 -0.014 0.000 0.320 121 G C -1.206 172.882 174.900 -1.353 0.000 1.245 121 G CA -0.304 43.600 45.100 -1.993 0.000 0.935 121 G HN 0.345 nan 8.290 nan 0.000 0.476 122 F N 2.478 121.950 119.950 -0.795 0.000 2.308 122 F HA 0.360 4.878 4.527 -0.016 0.000 0.370 122 F C 0.650 176.246 175.800 -0.340 0.000 1.100 122 F CA -0.879 56.861 58.000 -0.433 0.000 1.108 122 F CB 2.199 41.049 39.000 -0.251 0.000 1.293 122 F HN 0.348 nan 8.300 nan 0.000 0.478 123 V N 0.504 120.316 119.914 -0.171 0.000 2.666 123 V HA 0.354 4.465 4.120 -0.014 0.000 0.306 123 V C 0.135 176.191 176.094 -0.063 0.000 1.156 123 V CA -0.910 61.337 62.300 -0.089 0.000 1.274 123 V CB -0.113 31.666 31.823 -0.073 0.000 1.536 123 V HN 0.433 nan 8.190 nan 0.000 0.640 124 K N 2.171 122.549 120.400 -0.037 0.000 2.530 124 K HA 0.362 4.673 4.320 -0.014 0.000 0.280 124 K C 0.605 177.191 176.600 -0.025 0.000 1.004 124 K CA 1.240 57.509 56.287 -0.030 0.000 1.071 124 K CB 1.164 33.663 32.500 -0.001 0.000 0.876 124 K HN 0.854 nan 8.250 nan 0.000 0.487 132 V N 1.068 120.628 119.914 -0.589 0.000 2.546 132 V HA 0.616 4.727 4.120 -0.014 0.000 0.284 132 V C 0.115 175.666 176.094 -0.904 0.000 1.050 132 V CA -0.151 61.567 62.300 -0.969 0.000 0.981 132 V CB 0.759 31.815 31.823 -1.279 0.000 0.990 132 V HN 0.589 nan 8.190 nan 0.000 0.474 133 I N 4.752 124.869 120.570 -0.755 0.000 2.389 133 I HA 0.332 4.494 4.170 -0.014 0.000 0.288 133 I C -1.015 174.977 176.117 -0.209 0.000 0.999 133 I CA -0.678 60.379 61.300 -0.404 0.000 1.129 133 I CB 1.377 39.249 38.000 -0.214 0.000 1.288 133 I HN 0.628 nan 8.210 nan 0.000 0.444 134 Y N 6.893 127.095 120.300 -0.162 0.000 2.326 134 Y HA 0.694 5.237 4.550 -0.012 0.000 0.337 134 Y C -0.408 175.593 175.900 0.169 0.000 1.023 134 Y CA -0.741 57.379 58.100 0.034 0.000 1.143 134 Y CB 1.256 39.742 38.460 0.043 0.000 1.183 134 Y HN 0.589 nan 8.280 nan 0.000 0.485 135 A N 9.421 132.006 122.820 -0.392 0.000 2.340 135 A HA 0.541 4.852 4.320 -0.014 0.000 0.297 135 A C -2.960 174.376 177.584 -0.413 0.000 1.195 135 A CA -1.933 49.928 52.037 -0.294 0.000 0.769 135 A CB 0.527 19.539 19.000 0.021 0.000 1.163 135 A HN 0.594 nan 8.150 nan 0.000 0.472 136 P HA 0.173 nan 4.420 nan 0.000 0.268 136 P C -0.412 176.902 177.300 0.022 0.000 1.205 136 P CA 0.174 63.195 63.100 -0.132 0.000 0.771 136 P CB 1.190 32.909 31.700 0.032 0.000 0.858 137 V N 5.345 125.318 119.914 0.099 0.000 2.266 137 V HA 0.150 4.261 4.120 -0.014 0.000 0.271 137 V C 1.195 177.347 176.094 0.097 0.000 1.032 137 V CA -0.084 62.266 62.300 0.084 0.000 0.806 137 V CB 0.525 32.398 31.823 0.083 0.000 1.052 137 V HN 0.435 nan 8.190 nan 0.000 0.449 138 L N 3.833 125.110 121.223 0.090 0.000 2.667 138 L HA 0.179 4.511 4.340 -0.014 0.000 0.232 138 L C 2.139 179.044 176.870 0.058 0.000 1.138 138 L CA 0.091 54.990 54.840 0.097 0.000 0.921 138 L CB -0.211 41.920 42.059 0.120 0.000 1.180 138 L HN 0.620 nan 8.230 nan 0.000 0.487 139 K N -0.796 119.629 120.400 0.041 0.000 2.365 139 K HA -0.026 4.285 4.320 -0.014 0.000 0.197 139 K C 1.462 178.076 176.600 0.022 0.000 1.042 139 K CA 0.449 56.749 56.287 0.023 0.000 0.987 139 K CB 0.083 32.590 32.500 0.011 0.000 0.779 139 K HN 0.179 nan 8.250 nan 0.000 0.484 140 Q N 0.807 120.625 119.800 0.031 0.000 2.389 140 Q HA 0.060 4.392 4.340 -0.014 0.000 0.204 140 Q C 0.259 176.280 176.000 0.036 0.000 0.944 140 Q CA 0.586 56.406 55.803 0.028 0.000 0.908 140 Q CB 0.010 28.765 28.738 0.030 0.000 1.002 140 Q HN 0.101 nan 8.270 nan 0.000 0.493 141 R N 2.000 122.527 120.500 0.045 0.000 2.389 141 R HA 0.110 4.442 4.340 -0.014 0.000 0.295 141 R C -0.133 176.187 176.300 0.034 0.000 1.075 141 R CA -0.021 56.109 56.100 0.050 0.000 1.005 141 R CB 0.467 30.808 30.300 0.069 0.000 0.987 141 R HN 0.111 nan 8.270 nan 0.000 0.452 142 S N 1.363 117.085 115.700 0.037 0.000 2.645 142 S HA 0.118 4.579 4.470 -0.014 0.000 0.266 142 S C 0.966 175.585 174.600 0.032 0.000 1.258 142 S CA -0.367 57.853 58.200 0.034 0.000 0.990 142 S CB 1.157 64.381 63.200 0.041 0.000 0.967 142 S HN 0.595 nan 8.310 nan 0.000 0.556 143 T N 1.967 116.544 114.554 0.040 0.000 2.635 143 T HA -0.156 4.186 4.350 -0.014 0.000 0.267 143 T C 1.586 176.371 174.700 0.141 0.000 1.040 143 T CA 2.255 64.387 62.100 0.054 0.000 1.156 143 T CB -0.759 68.177 68.868 0.115 0.000 0.863 143 T HN 0.828 nan 8.240 nan 0.000 0.430 144 E N 1.533 121.828 120.200 0.158 0.000 2.058 144 E HA -0.149 4.192 4.350 -0.014 0.000 0.194 144 E C 2.210 178.899 176.600 0.148 0.000 0.997 144 E CA 1.279 57.786 56.400 0.178 0.000 0.801 144 E CB -0.332 29.429 29.700 0.101 0.000 0.746 144 E HN 0.589 nan 8.360 nan 0.000 0.450 145 E N 0.591 120.849 120.200 0.096 0.000 2.118 145 E HA -0.164 4.177 4.350 -0.014 0.000 0.195 145 E C 2.139 178.792 176.600 0.088 0.000 0.992 145 E CA 0.848 57.299 56.400 0.085 0.000 0.804 145 E CB -0.182 29.561 29.700 0.071 0.000 0.741 145 E HN 0.236 nan 8.360 nan 0.000 0.458 146 L N -0.186 121.061 121.223 0.039 0.000 2.017 146 L HA -0.211 4.121 4.340 -0.014 0.000 0.208 146 L C 2.340 179.161 176.870 -0.081 0.000 1.073 146 L CA 1.199 56.015 54.840 -0.041 0.000 0.745 146 L CB -0.449 41.496 42.059 -0.190 0.000 0.894 146 L HN 0.172 nan 8.230 nan 0.000 0.432 147 Y N -0.786 119.508 120.300 -0.009 0.000 2.274 147 Y HA -0.250 4.292 4.550 -0.014 0.000 0.290 147 Y C 3.036 178.943 175.900 0.012 0.000 1.145 147 Y CA 1.553 59.641 58.100 -0.019 0.000 1.203 147 Y CB -0.517 37.933 38.460 -0.018 0.000 0.984 147 Y HN 0.133 nan 8.280 nan 0.000 0.533 148 S N -0.357 115.450 115.700 0.178 0.000 2.357 148 S HA -0.116 4.346 4.470 -0.014 0.000 0.221 148 S C 2.014 176.685 174.600 0.118 0.000 1.031 148 S CA 0.926 59.200 58.200 0.123 0.000 0.982 148 S CB -0.453 62.804 63.200 0.096 0.000 0.853 148 S HN 0.421 nan 8.310 nan 0.000 0.458 149 L N 1.242 122.554 121.223 0.147 0.000 2.131 149 L HA -0.082 4.250 4.340 -0.014 0.000 0.210 149 L C 2.809 179.852 176.870 0.289 0.000 1.092 149 L CA 1.366 56.322 54.840 0.194 0.000 0.759 149 L CB -0.494 41.726 42.059 0.268 0.000 0.903 149 L HN 0.449 nan 8.230 nan 0.000 0.435 150 Q N 0.096 120.053 119.800 0.261 0.000 2.234 150 Q HA -0.198 4.134 4.340 -0.014 0.000 0.206 150 Q C 1.953 178.037 176.000 0.139 0.000 0.980 150 Q CA 1.753 57.672 55.803 0.193 0.000 0.869 150 Q CB 0.080 28.807 28.738 -0.019 0.000 0.912 150 Q HN 0.573 nan 8.270 nan 0.000 0.436 151 S N -1.703 114.059 115.700 0.104 0.000 2.605 151 S HA 0.155 4.617 4.470 -0.014 0.000 0.217 151 S C 0.895 175.514 174.600 0.033 0.000 0.958 151 S CA -0.221 58.015 58.200 0.060 0.000 0.919 151 S CB 0.456 63.688 63.200 0.052 0.000 0.780 151 S HN 0.253 nan 8.310 nan 0.000 0.507 152 K N -0.081 120.339 120.400 0.033 0.000 2.485 152 K HA 0.401 4.713 4.320 -0.014 0.000 0.200 152 K C -0.176 176.377 176.600 -0.079 0.000 1.344 152 K CA 0.032 56.307 56.287 -0.020 0.000 0.948 152 K CB 0.287 32.777 32.500 -0.017 0.000 1.454 152 K HN 0.234 nan 8.250 nan 0.000 0.502 153 L N 3.601 124.774 121.223 -0.083 0.000 2.334 153 L HA 0.347 4.678 4.340 -0.014 0.000 0.277 153 L C -2.358 174.373 176.870 -0.231 0.000 1.075 153 L CA -2.245 52.446 54.840 -0.248 0.000 0.804 153 L CB 0.747 42.547 42.059 -0.432 0.000 1.174 153 L HN -0.121 nan 8.230 nan 0.000 0.438 154 P HA -0.042 nan 4.420 nan 0.000 0.268 154 P C 0.460 177.536 177.300 -0.373 0.000 1.208 154 P CA -0.214 62.605 63.100 -0.469 0.000 0.777 154 P CB 0.608 31.719 31.700 -0.981 0.000 0.875 155 E N 1.853 121.994 120.200 -0.099 0.000 2.118 155 E HA -0.168 4.173 4.350 -0.014 0.000 0.195 155 E C 0.477 177.178 176.600 0.168 0.000 0.992 155 E CA 1.070 57.572 56.400 0.170 0.000 0.804 155 E CB -0.379 29.407 29.700 0.142 0.000 0.741 155 E HN 0.588 nan 8.360 nan 0.000 0.458 159 E N 0.719 121.134 120.200 0.358 0.000 2.243 159 E HA 0.527 4.868 4.350 -0.014 0.000 0.260 159 E C -0.225 176.556 176.600 0.301 0.000 0.985 159 E CA -0.271 56.302 56.400 0.287 0.000 0.858 159 E CB 1.618 31.480 29.700 0.269 0.000 1.210 159 E HN -0.150 nan 8.360 nan 0.000 0.411 160 T N 1.634 116.313 114.554 0.208 0.000 2.856 160 T HA 0.542 4.883 4.350 -0.014 0.000 0.292 160 T C 0.264 175.099 174.700 0.224 0.000 0.980 160 T CA -0.289 61.924 62.100 0.188 0.000 1.091 160 T CB 0.323 69.258 68.868 0.111 0.000 0.936 160 T HN 0.198 nan 8.240 nan 0.000 0.503 161 L N 0.980 122.361 121.223 0.262 0.000 2.251 161 L HA 0.807 5.139 4.340 -0.014 0.000 0.244 161 L C -0.354 176.578 176.870 0.104 0.000 1.095 161 L CA -1.170 53.797 54.840 0.211 0.000 0.910 161 L CB 1.962 44.193 42.059 0.286 0.000 1.516 161 L HN 0.507 nan 8.230 nan 0.000 0.429 162 S N 0.122 115.869 115.700 0.079 0.000 2.536 162 S HA 0.885 5.347 4.470 -0.014 0.000 0.271 162 S C -1.423 173.192 174.600 0.026 0.000 1.134 162 S CA -0.571 57.575 58.200 -0.090 0.000 0.897 162 S CB 2.158 65.312 63.200 -0.076 0.000 1.094 162 S HN 0.551 nan 8.310 nan 0.000 0.473 163 F N -0.465 119.381 119.950 -0.174 0.000 2.769 163 F HA 0.688 5.206 4.527 -0.014 0.000 0.313 163 F C -3.327 172.388 175.800 -0.142 0.000 1.146 163 F CA -1.753 56.151 58.000 -0.160 0.000 0.934 163 F CB 0.390 39.265 39.000 -0.208 0.000 1.283 163 F HN 0.359 nan 8.300 nan 0.000 0.443 164 P HA 0.188 nan 4.420 nan 0.000 0.277 164 P C 0.274 177.652 177.300 0.129 0.000 1.271 164 P CA -0.343 62.785 63.100 0.047 0.000 0.795 164 P CB 1.436 33.171 31.700 0.059 0.000 1.101 165 L N 0.660 121.934 121.223 0.085 0.000 2.141 165 L HA -0.104 4.227 4.340 -0.014 0.000 0.209 165 L C 2.606 179.550 176.870 0.123 0.000 1.094 165 L CA 1.830 56.743 54.840 0.122 0.000 0.763 165 L CB -1.802 40.316 42.059 0.098 0.000 0.908 165 L HN 0.324 nan 8.230 nan 0.000 0.437 166 S N -0.714 115.041 115.700 0.093 0.000 2.440 166 S HA -0.156 4.305 4.470 -0.014 0.000 0.240 166 S C 1.805 176.453 174.600 0.081 0.000 1.014 166 S CA 1.351 59.594 58.200 0.072 0.000 0.980 166 S CB -0.367 62.863 63.200 0.050 0.000 0.775 166 S HN 0.661 nan 8.310 nan 0.000 0.499 167 S N -0.079 115.691 115.700 0.117 0.000 2.554 167 S HA 0.292 4.754 4.470 -0.014 0.000 0.226 167 S C 1.272 175.930 174.600 0.095 0.000 0.980 167 S CA -0.377 57.866 58.200 0.071 0.000 0.939 167 S CB -0.099 63.105 63.200 0.006 0.000 0.832 167 S HN 0.252 nan 8.310 nan 0.000 0.486 168 L N 2.864 124.215 121.223 0.214 0.000 2.083 168 L HA 0.051 4.382 4.340 -0.014 0.000 0.209 168 L C 2.257 179.274 176.870 0.246 0.000 1.083 168 L CA 1.734 56.750 54.840 0.293 0.000 0.752 168 L CB -0.725 41.498 42.059 0.273 0.000 0.899 168 L HN 0.515 nan 8.230 nan 0.000 0.433 169 N N -1.315 117.490 118.700 0.174 0.000 2.171 169 N HA -0.195 4.537 4.740 -0.014 0.000 0.184 169 N C 1.776 177.394 175.510 0.180 0.000 1.021 169 N CA 0.992 54.154 53.050 0.188 0.000 0.854 169 N CB 0.062 38.622 38.487 0.121 0.000 0.994 169 N HN 0.526 nan 8.380 nan 0.000 0.426 170 Q N -0.069 119.792 119.800 0.101 0.000 2.029 170 Q HA -0.224 4.108 4.340 -0.014 0.000 0.209 170 Q C 1.898 177.906 176.000 0.013 0.000 0.999 170 Q CA 1.919 57.743 55.803 0.036 0.000 0.857 170 Q CB -0.321 28.416 28.738 -0.001 0.000 0.926 170 Q HN 0.355 nan 8.270 nan 0.000 0.415 171 F N 0.241 120.091 119.950 -0.167 0.000 2.043 171 F HA -0.326 4.192 4.527 -0.015 0.000 0.297 171 F C 2.332 178.053 175.800 -0.132 0.000 1.121 171 F CA 2.020 59.865 58.000 -0.259 0.000 1.199 171 F CB -0.744 37.994 39.000 -0.437 0.000 0.968 171 F HN 0.168 nan 8.300 nan 0.000 0.478 172 Y N 1.259 121.596 120.300 0.062 0.000 2.151 172 Y HA -0.333 4.208 4.550 -0.015 0.000 0.284 172 Y C 2.254 178.116 175.900 -0.063 0.000 1.166 172 Y CA 2.240 60.357 58.100 0.028 0.000 1.163 172 Y CB -0.968 37.552 38.460 0.100 0.000 0.974 172 Y HN 0.074 nan 8.280 nan 0.000 0.511 173 N N 0.521 119.103 118.700 -0.197 0.000 2.058 173 N HA -0.193 4.539 4.740 -0.014 0.000 0.191 173 N C 2.199 177.517 175.510 -0.320 0.000 1.037 173 N CA 2.530 55.407 53.050 -0.289 0.000 0.848 173 N CB -0.869 37.577 38.487 -0.069 0.000 1.021 173 N HN 0.534 nan 8.380 nan 0.000 0.422 174 K N 1.545 121.773 120.400 -0.288 0.000 2.089 174 K HA -0.131 4.181 4.320 -0.014 0.000 0.210 174 K C 2.138 178.501 176.600 -0.395 0.000 1.048 174 K CA 1.695 57.787 56.287 -0.325 0.000 0.926 174 K CB -1.244 31.028 32.500 -0.381 0.000 0.714 174 K HN 0.282 nan 8.250 nan 0.000 0.448 175 I N 0.108 120.383 120.570 -0.492 0.000 2.193 175 I HA -0.158 4.004 4.170 -0.014 0.000 0.240 175 I C 3.070 178.987 176.117 -0.333 0.000 1.084 175 I CA 1.055 62.095 61.300 -0.434 0.000 1.365 175 I CB -0.524 37.228 38.000 -0.414 0.000 1.064 175 I HN 0.421 nan 8.210 nan 0.000 0.410 176 A N 1.411 123.972 122.820 -0.432 0.000 1.892 176 A HA -0.263 4.049 4.320 -0.014 0.000 0.218 176 A C 2.297 179.745 177.584 -0.228 0.000 1.188 176 A CA 2.003 53.822 52.037 -0.364 0.000 0.631 176 A CB -0.595 18.064 19.000 -0.568 0.000 0.822 176 A HN 0.377 nan 8.150 nan 0.000 0.447 177 K N -0.119 120.146 120.400 -0.226 0.000 2.097 177 K HA -0.071 4.240 4.320 -0.014 0.000 0.206 177 K C 2.276 178.796 176.600 -0.134 0.000 1.049 177 K CA 1.447 57.642 56.287 -0.153 0.000 0.933 177 K CB -0.227 32.188 32.500 -0.142 0.000 0.717 177 K HN 0.413 nan 8.250 nan 0.000 0.442 178 S N 1.440 117.039 115.700 -0.168 0.000 2.382 178 S HA -0.026 4.435 4.470 -0.014 0.000 0.228 178 S C 1.627 176.166 174.600 -0.101 0.000 1.027 178 S CA 0.909 59.022 58.200 -0.146 0.000 0.991 178 S CB -0.118 62.961 63.200 -0.202 0.000 0.823 178 S HN 0.228 nan 8.310 nan 0.000 0.469 179 L N 1.330 122.493 121.223 -0.099 0.000 2.627 179 L HA 0.176 4.507 4.340 -0.014 0.000 0.233 179 L C 0.088 176.933 176.870 -0.042 0.000 1.144 179 L CA -0.123 54.683 54.840 -0.057 0.000 0.892 179 L CB -1.411 40.621 42.059 -0.046 0.000 1.039 179 L HN 0.374 nan 8.230 nan 0.000 0.442 180 N N 0.000 118.668 118.700 -0.053 0.000 1.763 180 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 180 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 180 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667