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 3n4s_1_A DATA FIRST_RESID 70 DATA SEQUENCE NSEVIKDLYE YLCNVRVHKS YEDXSGLWFD ISQGTXXXXX XXDYSIMDYK DATA SEQUENCE LGFVXXXXXX TEVIYAPVLK QRSTEELYSL QSKLPEYLFE TLSFPLSSLN DATA SEQUENCE QFYNKIAKSL NK 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 0.000 175.532 175.510 0.037 0.000 1.280 70 N CA 0.000 53.066 53.050 0.027 0.000 0.885 70 N CB 0.000 38.501 38.487 0.023 0.000 1.341 71 S N 1.039 116.764 115.700 0.043 0.000 2.453 71 S HA 0.021 4.489 4.470 -0.002 0.000 0.231 71 S C 1.252 175.893 174.600 0.068 0.000 1.005 71 S CA 1.044 59.279 58.200 0.057 0.000 0.949 71 S CB 0.004 63.235 63.200 0.051 0.000 0.774 71 S HN 0.594 nan 8.310 nan 0.000 0.510 72 E N 1.297 121.532 120.200 0.059 0.000 2.150 72 E HA -0.045 4.303 4.350 -0.002 0.000 0.193 72 E C 2.237 178.881 176.600 0.072 0.000 0.985 72 E CA 0.693 57.132 56.400 0.066 0.000 0.814 72 E CB -0.524 29.210 29.700 0.056 0.000 0.752 72 E HN 0.439 nan 8.360 nan 0.000 0.466 73 V N 1.552 121.501 119.914 0.058 0.000 2.323 73 V HA -0.206 3.913 4.120 -0.002 0.000 0.244 73 V C 2.369 178.497 176.094 0.058 0.000 1.041 73 V CA 1.057 63.387 62.300 0.050 0.000 1.025 73 V CB -0.487 31.351 31.823 0.025 0.000 0.656 73 V HN 0.138 nan 8.190 nan 0.000 0.451 74 I N 0.301 120.909 120.570 0.062 0.000 2.208 74 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 74 I C 2.458 178.685 176.117 0.182 0.000 1.097 74 I CA 1.571 62.917 61.300 0.076 0.000 1.363 74 I CB -1.227 36.841 38.000 0.113 0.000 1.051 74 I HN 0.374 nan 8.210 nan 0.000 0.413 75 K N 0.393 120.908 120.400 0.190 0.000 2.026 75 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 75 K C 1.743 178.454 176.600 0.184 0.000 1.048 75 K CA 1.576 57.985 56.287 0.203 0.000 0.929 75 K CB -0.114 32.456 32.500 0.118 0.000 0.713 75 K HN 0.281 nan 8.250 nan 0.000 0.439 76 D N 0.944 121.437 120.400 0.155 0.000 2.123 76 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 76 D C 1.824 178.281 176.300 0.262 0.000 0.992 76 D CA 0.805 54.929 54.000 0.206 0.000 0.833 76 D CB -0.236 40.675 40.800 0.185 0.000 0.954 76 D HN 0.015 nan 8.370 nan 0.000 0.455 77 L N 0.063 121.372 121.223 0.144 0.000 1.994 77 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 77 L C 2.107 179.011 176.870 0.057 0.000 1.071 77 L CA 1.604 56.481 54.840 0.063 0.000 0.745 77 L CB -1.090 40.919 42.059 -0.084 0.000 0.892 77 L HN 0.038 nan 8.230 nan 0.000 0.431 78 Y N 0.354 120.688 120.300 0.057 0.000 2.151 78 Y HA -0.294 4.255 4.550 -0.002 0.000 0.284 78 Y C 2.757 178.671 175.900 0.022 0.000 1.166 78 Y CA 2.027 60.139 58.100 0.020 0.000 1.163 78 Y CB -0.443 38.007 38.460 -0.017 0.000 0.974 78 Y HN 0.431 nan 8.280 nan 0.000 0.511 79 E N -1.099 119.204 120.200 0.173 0.000 2.110 79 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 79 E C 1.644 178.211 176.600 -0.056 0.000 0.988 79 E CA 1.405 57.818 56.400 0.022 0.000 0.804 79 E CB -0.338 29.319 29.700 -0.071 0.000 0.745 79 E HN 0.583 nan 8.360 nan 0.000 0.458 80 Y N -0.379 119.952 120.300 0.052 0.000 2.365 80 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 80 Y C 2.039 177.960 175.900 0.035 0.000 1.119 80 Y CA 0.586 58.706 58.100 0.034 0.000 1.203 80 Y CB 0.100 38.568 38.460 0.014 0.000 1.026 80 Y HN 0.149 nan 8.280 nan 0.000 0.549 81 L N -1.162 120.163 121.223 0.170 0.000 2.072 81 L HA -0.122 4.217 4.340 -0.002 0.000 0.205 81 L C 1.496 178.439 176.870 0.121 0.000 1.079 81 L CA 1.827 56.730 54.840 0.104 0.000 0.752 81 L CB -0.346 41.729 42.059 0.026 0.000 0.906 81 L HN 0.232 nan 8.230 nan 0.000 0.436 82 C N -0.494 118.894 119.300 0.146 0.000 3.392 82 C HA 0.377 4.836 4.460 -0.002 0.000 0.301 82 C C 0.819 175.943 174.990 0.223 0.000 1.354 82 C CA -0.484 58.657 59.018 0.204 0.000 1.732 82 C CB -0.959 26.877 27.740 0.159 0.000 2.269 82 C HN 0.657 nan 8.230 nan 0.000 0.673 83 N N 0.534 119.307 118.700 0.121 0.000 2.725 83 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 83 N C -0.683 174.889 175.510 0.102 0.000 1.103 83 N CA 1.091 54.185 53.050 0.072 0.000 0.707 83 N CB -1.103 37.427 38.487 0.072 0.000 1.043 83 N HN 0.514 nan 8.380 nan 0.000 0.553 84 V N -0.152 119.821 119.914 0.098 0.000 2.686 84 V HA 0.718 4.836 4.120 -0.002 0.000 0.306 84 V C -0.655 175.418 176.094 -0.035 0.000 1.065 84 V CA -0.915 61.425 62.300 0.066 0.000 0.894 84 V CB 2.182 34.092 31.823 0.146 0.000 1.004 84 V HN 0.291 nan 8.190 nan 0.000 0.424 85 R N 4.938 125.358 120.500 -0.134 0.000 2.476 85 R HA 0.682 5.020 4.340 -0.002 0.000 0.305 85 R C -1.941 174.128 176.300 -0.386 0.000 0.965 85 R CA -0.389 55.569 56.100 -0.236 0.000 0.867 85 R CB 1.997 32.138 30.300 -0.265 0.000 1.176 85 R HN 0.509 nan 8.270 nan 0.000 0.447 86 V N 6.836 126.600 119.914 -0.251 0.000 2.322 86 V HA 0.146 4.264 4.120 -0.002 0.000 0.258 86 V C 0.970 177.013 176.094 -0.085 0.000 1.074 86 V CA -0.442 61.758 62.300 -0.166 0.000 0.909 86 V CB 0.576 32.343 31.823 -0.093 0.000 1.090 86 V HN 0.847 nan 8.190 nan 0.000 0.486 87 H N 4.144 123.256 119.070 0.071 0.000 2.293 87 H HA -0.013 4.542 4.556 -0.003 0.000 0.300 87 H C 0.953 176.346 175.328 0.109 0.000 1.082 87 H CA 1.493 57.588 56.048 0.078 0.000 1.308 87 H CB 0.340 30.146 29.762 0.073 0.000 1.375 87 H HN 0.674 nan 8.280 nan 0.000 0.495 88 K N -0.881 119.687 120.400 0.280 0.000 2.571 88 K HA 0.509 4.827 4.320 -0.002 0.000 0.289 88 K C -1.145 175.574 176.600 0.198 0.000 1.028 88 K CA -0.896 55.533 56.287 0.237 0.000 0.895 88 K CB 2.420 35.067 32.500 0.246 0.000 1.534 88 K HN -0.035 nan 8.250 nan 0.000 0.421 89 S N 0.264 116.023 115.700 0.098 0.000 2.547 89 S HA 0.715 5.184 4.470 -0.002 0.000 0.281 89 S C -1.941 172.594 174.600 -0.108 0.000 1.118 89 S CA -0.610 57.439 58.200 -0.252 0.000 0.947 89 S CB 0.596 63.676 63.200 -0.201 0.000 1.053 89 S HN 0.614 nan 8.310 nan 0.000 0.482 90 Y N 0.779 120.979 120.300 -0.167 0.000 2.519 90 Y HA 0.657 5.206 4.550 -0.003 0.000 0.336 90 Y C -0.874 175.010 175.900 -0.027 0.000 1.089 90 Y CA -0.986 57.074 58.100 -0.067 0.000 1.025 90 Y CB 0.907 39.354 38.460 -0.022 0.000 1.318 90 Y HN 0.586 nan 8.280 nan 0.000 0.452 91 E N 2.768 123.051 120.200 0.137 0.000 2.151 91 E HA 0.438 4.786 4.350 -0.002 0.000 0.275 91 E C -1.548 175.157 176.600 0.175 0.000 0.936 91 E CA -0.592 55.872 56.400 0.107 0.000 0.777 91 E CB 1.135 30.857 29.700 0.037 0.000 1.108 91 E HN 0.837 nan 8.360 nan 0.000 0.401 95 G N 2.774 111.769 108.800 0.325 0.000 2.600 95 G HA2 0.358 4.317 3.960 -0.002 0.000 0.103 95 G HA3 0.358 4.317 3.960 -0.002 0.000 0.103 95 G C -2.122 172.837 174.900 0.098 0.000 1.090 95 G CA -0.217 44.961 45.100 0.129 0.000 1.090 95 G HN 1.133 nan 8.290 nan 0.000 0.500 96 L N 0.973 122.136 121.223 -0.100 0.000 2.280 96 L HA 0.835 5.174 4.340 -0.002 0.000 0.287 96 L C -1.553 175.079 176.870 -0.396 0.000 1.023 96 L CA -1.092 53.647 54.840 -0.169 0.000 0.819 96 L CB 0.767 42.759 42.059 -0.111 0.000 1.212 96 L HN 0.486 nan 8.230 nan 0.000 0.420 97 W N 4.818 125.826 121.300 -0.486 0.000 2.689 97 W HA 0.624 5.282 4.660 -0.003 0.000 0.340 97 W C -1.096 174.866 176.519 -0.929 0.000 1.060 97 W CA -0.216 56.796 57.345 -0.554 0.000 1.218 97 W CB 1.679 30.817 29.460 -0.537 0.000 1.410 97 W HN 0.236 nan 8.180 nan 0.000 0.528 98 F N 2.141 122.095 119.950 0.008 0.000 2.507 98 F HA 0.259 4.785 4.527 -0.002 0.000 0.328 98 F C -0.042 175.788 175.800 0.049 0.000 1.136 98 F CA -1.057 56.937 58.000 -0.009 0.000 0.930 98 F CB 1.285 40.328 39.000 0.071 0.000 1.166 98 F HN 0.040 nan 8.300 nan 0.000 0.436 99 D N 4.620 125.153 120.400 0.222 0.000 2.317 99 D HA 0.366 5.005 4.640 -0.002 0.000 0.252 99 D C -0.174 176.185 176.300 0.098 0.000 1.174 99 D CA 0.247 54.374 54.000 0.213 0.000 0.866 99 D CB 1.178 42.161 40.800 0.305 0.000 1.127 99 D HN 0.146 nan 8.370 nan 0.000 0.467 100 I N 1.070 121.588 120.570 -0.087 0.000 2.569 100 I HA 0.284 4.452 4.170 -0.002 0.000 0.296 100 I C 0.159 176.083 176.117 -0.321 0.000 1.028 100 I CA -0.641 60.446 61.300 -0.355 0.000 1.082 100 I CB 1.756 39.282 38.000 -0.790 0.000 1.264 100 I HN 0.054 nan 8.210 nan 0.000 0.429 101 S N 4.671 120.217 115.700 -0.257 0.000 2.500 101 S HA 0.544 5.013 4.470 -0.002 0.000 0.301 101 S C -0.604 173.984 174.600 -0.019 0.000 1.092 101 S CA -0.623 57.547 58.200 -0.050 0.000 1.030 101 S CB 2.323 65.616 63.200 0.155 0.000 1.031 101 S HN 0.539 nan 8.310 nan 0.000 0.483 102 Q N 1.013 120.872 119.800 0.098 0.000 2.304 102 Q HA 0.650 4.989 4.340 -0.002 0.000 0.270 102 Q C -0.354 175.715 176.000 0.116 0.000 1.035 102 Q CA -0.564 55.324 55.803 0.142 0.000 0.781 102 Q CB 1.951 30.843 28.738 0.257 0.000 1.261 102 Q HN 0.870 nan 8.270 nan 0.000 0.444 103 G N 0.555 109.409 108.800 0.090 0.000 3.086 103 G HA2 0.743 4.702 3.960 -0.002 0.000 0.282 103 G HA3 0.743 4.702 3.960 -0.002 0.000 0.282 103 G C -0.790 174.154 174.900 0.075 0.000 1.343 103 G CA -0.226 44.935 45.100 0.101 0.000 0.895 103 G HN 0.580 nan 8.290 nan 0.000 0.557 113 Y N -1.096 119.216 120.300 0.019 0.000 2.524 113 Y HA 0.776 5.325 4.550 -0.001 0.000 0.347 113 Y C -1.287 174.625 175.900 0.021 0.000 1.005 113 Y CA -0.935 57.175 58.100 0.017 0.000 1.025 113 Y CB 2.120 40.590 38.460 0.017 0.000 1.275 113 Y HN 0.282 nan 8.280 nan 0.000 0.460 114 S N 3.583 119.285 115.700 0.003 0.000 2.454 114 S HA 0.676 5.145 4.470 -0.002 0.000 0.306 114 S C -0.806 173.840 174.600 0.077 0.000 1.100 114 S CA -0.643 57.525 58.200 -0.055 0.000 1.087 114 S CB 0.828 64.008 63.200 -0.035 0.000 1.019 114 S HN 0.593 nan 8.310 nan 0.000 0.480 115 I N 3.037 123.651 120.570 0.073 0.000 2.433 115 I HA 0.479 4.647 4.170 -0.002 0.000 0.292 115 I C -0.662 175.515 176.117 0.100 0.000 1.001 115 I CA -0.559 60.820 61.300 0.133 0.000 1.119 115 I CB 1.785 39.902 38.000 0.194 0.000 1.289 115 I HN 0.450 nan 8.210 nan 0.000 0.438 116 M N 6.175 125.849 119.600 0.123 0.000 2.190 116 M HA 0.414 4.893 4.480 -0.002 0.000 0.312 116 M C -1.301 175.136 176.300 0.228 0.000 0.990 116 M CA -0.223 55.169 55.300 0.153 0.000 0.927 116 M CB 1.033 33.709 32.600 0.127 0.000 1.571 116 M HN 0.339 nan 8.290 nan 0.000 0.427 117 D N 4.650 125.166 120.400 0.194 0.000 2.210 117 D HA 0.512 5.151 4.640 -0.002 0.000 0.249 117 D C -1.206 175.257 176.300 0.271 0.000 1.062 117 D CA 0.567 54.664 54.000 0.162 0.000 0.891 117 D CB 0.988 41.861 40.800 0.121 0.000 1.186 117 D HN 0.649 nan 8.370 nan 0.000 0.432 118 Y N -1.654 118.738 120.300 0.154 0.000 2.725 118 Y HA 0.560 5.108 4.550 -0.002 0.000 0.333 118 Y C -1.075 174.923 175.900 0.163 0.000 1.242 118 Y CA -1.264 56.906 58.100 0.116 0.000 1.059 118 Y CB 1.238 39.842 38.460 0.240 0.000 1.306 118 Y HN -0.032 nan 8.280 nan 0.000 0.454 119 K N 1.275 121.867 120.400 0.320 0.000 2.259 119 K HA 0.706 5.025 4.320 -0.002 0.000 0.249 119 K C -1.681 175.201 176.600 0.470 0.000 0.942 119 K CA -0.727 55.775 56.287 0.359 0.000 0.816 119 K CB 2.221 34.938 32.500 0.361 0.000 1.155 119 K HN 0.648 nan 8.250 nan 0.000 0.428 120 L N 1.862 123.321 121.223 0.393 0.000 2.349 120 L HA 0.524 4.863 4.340 -0.002 0.000 0.278 120 L C 0.070 176.768 176.870 -0.287 0.000 0.996 120 L CA -0.810 54.093 54.840 0.106 0.000 0.825 120 L CB 1.929 44.092 42.059 0.172 0.000 1.243 120 L HN 0.735 nan 8.230 nan 0.000 0.412 121 G N 2.120 110.306 108.800 -1.023 0.000 2.420 121 G HA2 0.692 4.650 3.960 -0.002 0.000 0.331 121 G HA3 0.692 4.650 3.960 -0.002 0.000 0.331 121 G C -1.412 172.722 174.900 -1.277 0.000 1.168 121 G CA -0.292 43.633 45.100 -1.958 0.000 0.936 121 G HN 0.288 nan 8.290 nan 0.000 0.479 122 F N 1.460 120.982 119.950 -0.715 0.000 2.427 122 F HA 0.611 5.136 4.527 -0.003 0.000 0.348 122 F C 0.419 176.052 175.800 -0.278 0.000 1.125 122 F CA -0.479 57.303 58.000 -0.362 0.000 0.989 122 F CB 2.198 41.085 39.000 -0.188 0.000 1.165 122 F HN 0.500 nan 8.300 nan 0.000 0.442 131 E N 0.887 121.072 120.200 -0.025 0.000 2.249 131 E HA 0.721 5.070 4.350 -0.002 0.000 0.263 131 E C -0.584 175.865 176.600 -0.253 0.000 0.950 131 E CA -0.905 55.426 56.400 -0.115 0.000 0.827 131 E CB 2.514 32.134 29.700 -0.132 0.000 1.220 131 E HN 0.638 nan 8.360 nan 0.000 0.411 132 V N 1.792 121.404 119.914 -0.504 0.000 2.555 132 V HA 0.452 4.571 4.120 -0.002 0.000 0.302 132 V C -0.070 175.487 176.094 -0.896 0.000 1.038 132 V CA -0.826 60.960 62.300 -0.857 0.000 0.887 132 V CB 1.408 32.646 31.823 -0.974 0.000 0.991 132 V HN 0.475 nan 8.190 nan 0.000 0.434 133 I N 4.128 124.252 120.570 -0.744 0.000 2.377 133 I HA 0.405 4.573 4.170 -0.002 0.000 0.293 133 I C -0.834 175.118 176.117 -0.275 0.000 0.987 133 I CA -0.410 60.616 61.300 -0.458 0.000 1.185 133 I CB 1.337 39.188 38.000 -0.248 0.000 1.341 133 I HN 0.697 nan 8.210 nan 0.000 0.455 134 Y N 6.781 126.936 120.300 -0.241 0.000 2.335 134 Y HA 0.802 5.351 4.550 -0.003 0.000 0.338 134 Y C -0.669 175.322 175.900 0.151 0.000 0.977 134 Y CA -0.965 57.144 58.100 0.015 0.000 1.114 134 Y CB 1.364 39.838 38.460 0.023 0.000 1.182 134 Y HN 0.608 nan 8.280 nan 0.000 0.463 135 A N 8.416 130.995 122.820 -0.401 0.000 2.332 135 A HA 0.658 4.977 4.320 -0.002 0.000 0.300 135 A C -3.023 174.281 177.584 -0.466 0.000 1.153 135 A CA -2.049 49.785 52.037 -0.339 0.000 0.764 135 A CB 0.713 19.694 19.000 -0.031 0.000 1.174 135 A HN 0.598 nan 8.150 nan 0.000 0.467 136 P HA 0.230 nan 4.420 nan 0.000 0.267 136 P C -0.541 176.751 177.300 -0.015 0.000 1.200 136 P CA 0.064 63.069 63.100 -0.159 0.000 0.772 136 P CB 0.808 32.503 31.700 -0.008 0.000 0.855 137 V N 4.423 124.375 119.914 0.064 0.000 2.340 137 V HA 0.181 4.300 4.120 -0.002 0.000 0.277 137 V C 0.873 177.016 176.094 0.082 0.000 1.017 137 V CA -0.031 62.307 62.300 0.064 0.000 0.820 137 V CB 0.685 32.551 31.823 0.073 0.000 1.028 137 V HN 0.498 nan 8.190 nan 0.000 0.436 138 L N 3.839 125.109 121.223 0.078 0.000 2.640 138 L HA 0.163 4.501 4.340 -0.002 0.000 0.230 138 L C 2.262 179.167 176.870 0.059 0.000 1.123 138 L CA 0.062 54.956 54.840 0.090 0.000 0.900 138 L CB -0.017 42.117 42.059 0.124 0.000 1.146 138 L HN 0.664 nan 8.230 nan 0.000 0.484 139 K N -0.547 119.878 120.400 0.042 0.000 2.362 139 K HA -0.121 4.198 4.320 -0.002 0.000 0.200 139 K C 1.360 177.975 176.600 0.024 0.000 1.046 139 K CA 0.936 57.238 56.287 0.025 0.000 0.952 139 K CB 0.100 32.607 32.500 0.012 0.000 0.753 139 K HN 0.214 nan 8.250 nan 0.000 0.466 140 Q N 0.594 120.414 119.800 0.034 0.000 2.247 140 Q HA 0.168 4.507 4.340 -0.002 0.000 0.211 140 Q C -0.242 175.784 176.000 0.043 0.000 0.861 140 Q CA 0.050 55.873 55.803 0.033 0.000 0.949 140 Q CB 0.710 29.466 28.738 0.031 0.000 1.115 140 Q HN 0.178 nan 8.270 nan 0.000 0.507 141 R N 1.323 121.851 120.500 0.047 0.000 2.539 141 R HA 0.202 4.540 4.340 -0.002 0.000 0.275 141 R C 0.605 176.927 176.300 0.036 0.000 1.077 141 R CA 0.002 56.130 56.100 0.047 0.000 1.097 141 R CB 0.463 30.797 30.300 0.057 0.000 1.018 141 R HN 0.111 nan 8.270 nan 0.000 0.483 142 S N 0.134 115.856 115.700 0.036 0.000 2.624 142 S HA 0.094 4.562 4.470 -0.002 0.000 0.263 142 S C 1.085 175.712 174.600 0.045 0.000 1.287 142 S CA -0.553 57.670 58.200 0.039 0.000 0.990 142 S CB 0.837 64.061 63.200 0.040 0.000 0.950 142 S HN 0.518 nan 8.310 nan 0.000 0.561 143 T N 1.476 116.067 114.554 0.063 0.000 2.833 143 T HA -0.092 4.256 4.350 -0.002 0.000 0.269 143 T C 1.416 176.249 174.700 0.222 0.000 1.054 143 T CA 1.920 64.082 62.100 0.104 0.000 1.135 143 T CB -0.514 68.449 68.868 0.158 0.000 0.869 143 T HN 0.737 nan 8.240 nan 0.000 0.466 144 E N 1.405 121.702 120.200 0.162 0.000 2.077 144 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 144 E C 2.232 178.902 176.600 0.116 0.000 0.989 144 E CA 1.024 57.511 56.400 0.143 0.000 0.800 144 E CB -0.200 29.536 29.700 0.061 0.000 0.746 144 E HN 0.583 nan 8.360 nan 0.000 0.452 145 E N 0.247 120.486 120.200 0.064 0.000 2.072 145 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 145 E C 2.080 178.712 176.600 0.054 0.000 0.982 145 E CA 0.479 56.897 56.400 0.029 0.000 0.803 145 E CB -0.067 29.637 29.700 0.005 0.000 0.755 145 E HN 0.189 nan 8.360 nan 0.000 0.453 146 L N 0.078 121.323 121.223 0.036 0.000 1.989 146 L HA -0.244 4.094 4.340 -0.002 0.000 0.211 146 L C 2.406 179.240 176.870 -0.060 0.000 1.071 146 L CA 1.464 56.289 54.840 -0.024 0.000 0.749 146 L CB -0.642 41.322 42.059 -0.158 0.000 0.890 146 L HN 0.210 nan 8.230 nan 0.000 0.431 147 Y N -0.402 119.892 120.300 -0.010 0.000 2.165 147 Y HA -0.307 4.242 4.550 -0.003 0.000 0.286 147 Y C 3.130 179.027 175.900 -0.005 0.000 1.155 147 Y CA 1.875 59.962 58.100 -0.023 0.000 1.164 147 Y CB -0.693 37.752 38.460 -0.026 0.000 0.978 147 Y HN 0.162 nan 8.280 nan 0.000 0.513 148 S N -0.226 115.566 115.700 0.153 0.000 2.368 148 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 148 S C 2.034 176.678 174.600 0.073 0.000 1.029 148 S CA 1.160 59.409 58.200 0.080 0.000 0.988 148 S CB -0.516 62.703 63.200 0.031 0.000 0.838 148 S HN 0.434 nan 8.310 nan 0.000 0.462 149 L N 1.060 122.341 121.223 0.096 0.000 2.141 149 L HA -0.057 4.281 4.340 -0.002 0.000 0.209 149 L C 2.912 179.931 176.870 0.248 0.000 1.094 149 L CA 1.334 56.260 54.840 0.144 0.000 0.763 149 L CB -0.458 41.718 42.059 0.195 0.000 0.908 149 L HN 0.458 nan 8.230 nan 0.000 0.437 150 Q N -0.165 119.754 119.800 0.198 0.000 2.167 150 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 150 Q C 2.226 178.281 176.000 0.092 0.000 0.970 150 Q CA 1.742 57.607 55.803 0.103 0.000 0.855 150 Q CB 0.093 28.748 28.738 -0.138 0.000 0.911 150 Q HN 0.552 nan 8.270 nan 0.000 0.438 151 S N -0.422 115.326 115.700 0.080 0.000 2.561 151 S HA -0.043 4.425 4.470 -0.002 0.000 0.225 151 S C 1.267 175.889 174.600 0.037 0.000 0.977 151 S CA 0.778 59.010 58.200 0.054 0.000 0.926 151 S CB 0.096 63.327 63.200 0.050 0.000 0.769 151 S HN 0.492 nan 8.310 nan 0.000 0.533 152 K N -0.976 119.449 120.400 0.041 0.000 2.567 152 K HA 0.375 4.694 4.320 -0.002 0.000 0.218 152 K C -0.546 176.041 176.600 -0.022 0.000 1.440 152 K CA -0.525 55.764 56.287 0.004 0.000 0.995 152 K CB -0.055 32.440 32.500 -0.008 0.000 1.186 152 K HN 0.143 nan 8.250 nan 0.000 0.593 153 L N 4.397 125.627 121.223 0.011 0.000 2.326 153 L HA 0.352 4.690 4.340 -0.002 0.000 0.278 153 L C -2.318 174.530 176.870 -0.037 0.000 1.092 153 L CA -2.125 52.670 54.840 -0.074 0.000 0.810 153 L CB 0.641 42.597 42.059 -0.171 0.000 1.153 153 L HN 0.066 nan 8.230 nan 0.000 0.439 154 P HA 0.128 nan 4.420 nan 0.000 0.271 154 P C 0.651 177.816 177.300 -0.226 0.000 1.220 154 P CA 0.115 63.055 63.100 -0.267 0.000 0.768 154 P CB 0.593 31.954 31.700 -0.565 0.000 0.848 155 E N 3.659 123.873 120.200 0.024 0.000 2.172 155 E HA -0.293 4.056 4.350 -0.002 0.000 0.213 155 E C 1.655 178.383 176.600 0.214 0.000 1.051 155 E CA 2.636 59.151 56.400 0.192 0.000 0.860 155 E CB -2.212 27.574 29.700 0.143 0.000 0.755 155 E HN 0.814 nan 8.360 nan 0.000 0.462 156 Y N -0.625 119.776 120.300 0.168 0.000 2.403 156 Y HA 0.140 4.688 4.550 -0.002 0.000 0.291 156 Y C 2.157 178.167 175.900 0.184 0.000 1.143 156 Y CA 1.058 59.253 58.100 0.157 0.000 1.257 156 Y CB -0.348 38.178 38.460 0.110 0.000 0.984 156 Y HN 0.195 nan 8.280 nan 0.000 0.550 157 L N -0.805 120.352 121.223 -0.110 0.000 2.610 157 L HA 0.013 4.352 4.340 -0.002 0.000 0.232 157 L C 0.630 177.435 176.870 -0.108 0.000 1.149 157 L CA 0.460 55.250 54.840 -0.083 0.000 0.872 157 L CB -0.330 41.455 42.059 -0.457 0.000 0.992 157 L HN 0.254 nan 8.230 nan 0.000 0.447 158 F N -1.075 118.968 119.950 0.155 0.000 2.678 158 F HA 0.185 4.710 4.527 -0.002 0.000 0.305 158 F C 1.043 176.919 175.800 0.128 0.000 1.090 158 F CA -0.196 57.873 58.000 0.115 0.000 1.272 158 F CB 0.367 39.393 39.000 0.043 0.000 1.060 158 F HN -0.055 nan 8.300 nan 0.000 0.576 159 E N -0.255 120.140 120.200 0.324 0.000 2.263 159 E HA 0.325 4.674 4.350 -0.002 0.000 0.264 159 E C -0.288 176.460 176.600 0.248 0.000 0.923 159 E CA -0.520 56.030 56.400 0.250 0.000 0.802 159 E CB 1.308 31.151 29.700 0.239 0.000 1.228 159 E HN -0.195 nan 8.360 nan 0.000 0.417 160 T N 2.012 116.659 114.554 0.156 0.000 2.851 160 T HA 0.415 4.763 4.350 -0.002 0.000 0.298 160 T C 0.194 174.996 174.700 0.170 0.000 0.977 160 T CA -0.083 62.094 62.100 0.129 0.000 1.126 160 T CB 0.002 68.913 68.868 0.072 0.000 0.916 160 T HN 0.144 nan 8.240 nan 0.000 0.529 161 L N 1.778 123.129 121.223 0.212 0.000 2.350 161 L HA 0.751 5.089 4.340 -0.002 0.000 0.260 161 L C 0.079 176.935 176.870 -0.023 0.000 1.015 161 L CA -1.003 53.920 54.840 0.138 0.000 0.821 161 L CB 2.223 44.407 42.059 0.209 0.000 1.370 161 L HN 0.482 nan 8.230 nan 0.000 0.416 162 S N 0.674 116.329 115.700 -0.075 0.000 2.536 162 S HA 0.938 5.407 4.470 -0.002 0.000 0.298 162 S C -1.284 173.222 174.600 -0.157 0.000 1.083 162 S CA -0.391 57.662 58.200 -0.245 0.000 0.995 162 S CB 1.252 64.364 63.200 -0.146 0.000 1.058 162 S HN 0.468 nan 8.310 nan 0.000 0.488 163 F N 0.910 120.754 119.950 -0.177 0.000 2.799 163 F HA 0.657 5.183 4.527 -0.003 0.000 0.316 163 F C -3.216 172.501 175.800 -0.138 0.000 1.155 163 F CA -1.997 55.900 58.000 -0.172 0.000 0.916 163 F CB 0.319 39.171 39.000 -0.248 0.000 1.294 163 F HN 0.304 nan 8.300 nan 0.000 0.447 164 P HA 0.122 nan 4.420 nan 0.000 0.274 164 P C 0.640 178.075 177.300 0.226 0.000 1.231 164 P CA -0.254 62.927 63.100 0.135 0.000 0.790 164 P CB 1.580 33.330 31.700 0.084 0.000 0.951 165 L N 3.165 124.477 121.223 0.148 0.000 2.127 165 L HA -0.193 4.145 4.340 -0.002 0.000 0.211 165 L C 2.321 179.276 176.870 0.141 0.000 1.089 165 L CA 2.312 57.258 54.840 0.177 0.000 0.757 165 L CB -1.552 40.593 42.059 0.143 0.000 0.899 165 L HN 0.442 nan 8.230 nan 0.000 0.434 166 S N -3.214 112.543 115.700 0.095 0.000 2.537 166 S HA -0.057 4.411 4.470 -0.002 0.000 0.240 166 S C 1.473 176.096 174.600 0.039 0.000 0.981 166 S CA 1.079 59.313 58.200 0.056 0.000 0.948 166 S CB -0.303 62.918 63.200 0.036 0.000 0.759 166 S HN 0.440 nan 8.310 nan 0.000 0.531 167 S N -0.017 115.712 115.700 0.048 0.000 2.733 167 S HA 0.334 4.803 4.470 -0.002 0.000 0.247 167 S C 0.976 175.505 174.600 -0.117 0.000 1.043 167 S CA -0.338 57.825 58.200 -0.060 0.000 1.066 167 S CB 0.229 63.340 63.200 -0.148 0.000 1.045 167 S HN 0.301 nan 8.310 nan 0.000 0.586 168 L N 3.744 125.018 121.223 0.086 0.000 2.013 168 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 168 L C 2.030 179.004 176.870 0.173 0.000 1.073 168 L CA 1.891 56.858 54.840 0.211 0.000 0.753 168 L CB -0.896 41.339 42.059 0.294 0.000 0.890 168 L HN 0.411 nan 8.230 nan 0.000 0.432 169 N N -1.031 117.741 118.700 0.120 0.000 2.120 169 N HA -0.250 4.489 4.740 -0.002 0.000 0.188 169 N C 1.741 177.342 175.510 0.151 0.000 1.024 169 N CA 1.517 54.648 53.050 0.136 0.000 0.852 169 N CB 0.059 38.594 38.487 0.080 0.000 1.003 169 N HN 0.497 nan 8.380 nan 0.000 0.424 170 Q N -0.247 119.591 119.800 0.062 0.000 2.170 170 Q HA -0.086 4.253 4.340 -0.002 0.000 0.203 170 Q C 1.617 177.620 176.000 0.005 0.000 0.976 170 Q CA 1.169 56.984 55.803 0.019 0.000 0.858 170 Q CB -0.349 28.372 28.738 -0.028 0.000 0.907 170 Q HN 0.413 nan 8.270 nan 0.000 0.433 171 F N -0.261 119.574 119.950 -0.193 0.000 2.084 171 F HA -0.232 4.294 4.527 -0.002 0.000 0.296 171 F C 2.124 177.830 175.800 -0.157 0.000 1.111 171 F CA 1.334 59.168 58.000 -0.276 0.000 1.224 171 F CB -0.731 37.965 39.000 -0.508 0.000 0.991 171 F HN 0.178 nan 8.300 nan 0.000 0.471 172 Y N 1.286 121.498 120.300 -0.148 0.000 2.181 172 Y HA -0.332 4.216 4.550 -0.003 0.000 0.284 172 Y C 2.071 177.866 175.900 -0.176 0.000 1.179 172 Y CA 2.430 60.432 58.100 -0.164 0.000 1.179 172 Y CB -1.266 37.196 38.460 0.003 0.000 0.973 172 Y HN 0.248 nan 8.280 nan 0.000 0.519 173 N N -0.338 118.222 118.700 -0.233 0.000 2.120 173 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 173 N C 1.773 177.093 175.510 -0.316 0.000 1.024 173 N CA 1.081 53.955 53.050 -0.293 0.000 0.852 173 N CB -0.231 38.221 38.487 -0.059 0.000 1.003 173 N HN 0.130 nan 8.380 nan 0.000 0.424 174 K N 1.728 121.957 120.400 -0.284 0.000 2.026 174 K HA -0.037 4.282 4.320 -0.002 0.000 0.208 174 K C 1.658 178.044 176.600 -0.356 0.000 1.048 174 K CA 1.134 57.265 56.287 -0.261 0.000 0.929 174 K CB -0.383 32.004 32.500 -0.189 0.000 0.713 174 K HN 0.173 nan 8.250 nan 0.000 0.439 175 I N 0.292 120.547 120.570 -0.526 0.000 2.163 175 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 175 I C 2.313 178.212 176.117 -0.364 0.000 1.085 175 I CA 1.343 62.348 61.300 -0.492 0.000 1.347 175 I CB -0.629 37.020 38.000 -0.586 0.000 1.044 175 I HN 0.222 nan 8.210 nan 0.000 0.408 176 A N 1.449 123.997 122.820 -0.454 0.000 1.892 176 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 176 A C 2.339 179.786 177.584 -0.228 0.000 1.188 176 A CA 1.978 53.795 52.037 -0.368 0.000 0.631 176 A CB -0.581 18.096 19.000 -0.538 0.000 0.822 176 A HN 0.390 nan 8.150 nan 0.000 0.447 177 K N -0.016 120.252 120.400 -0.220 0.000 2.032 177 K HA -0.112 4.207 4.320 -0.002 0.000 0.209 177 K C 2.302 178.828 176.600 -0.124 0.000 1.048 177 K CA 1.663 57.864 56.287 -0.143 0.000 0.927 177 K CB -0.379 32.046 32.500 -0.125 0.000 0.712 177 K HN 0.441 nan 8.250 nan 0.000 0.441 178 S N 1.725 117.331 115.700 -0.156 0.000 2.368 178 S HA -0.064 4.404 4.470 -0.002 0.000 0.225 178 S C 2.043 176.581 174.600 -0.104 0.000 1.030 178 S CA 1.045 59.164 58.200 -0.135 0.000 0.999 178 S CB -0.251 62.837 63.200 -0.187 0.000 0.844 178 S HN 0.182 nan 8.310 nan 0.000 0.459 179 L N 0.963 122.119 121.223 -0.112 0.000 2.156 179 L HA 0.002 4.340 4.340 -0.002 0.000 0.208 179 L C 0.477 177.319 176.870 -0.045 0.000 1.095 179 L CA 0.732 55.531 54.840 -0.070 0.000 0.770 179 L CB -0.543 41.479 42.059 -0.062 0.000 0.914 179 L HN 0.205 nan 8.230 nan 0.000 0.439 180 N N 0.895 119.561 118.700 -0.056 0.000 3.245 180 N HA 0.119 4.858 4.740 -0.002 0.000 0.296 180 N C -0.476 175.017 175.510 -0.029 0.000 1.254 180 N CA 0.057 53.086 53.050 -0.035 0.000 1.190 180 N CB 0.255 38.718 38.487 -0.041 0.000 1.460 180 N HN 0.210 nan 8.380 nan 0.000 0.538 181 K N 0.000 120.387 120.400 -0.022 0.000 2.780 181 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 181 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 181 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543