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 2irf_1_K DATA FIRST_RESID 805 DATA SEQUENCE RMRMRPWLEE QINSNTIPGL KWLNKEKKIF QIPWMHAARH GWDVEKDAPL DATA SEQUENCE FRNWAIHTGK HQPGIDKPDP KTWKANFRCA MNSLPDIEEV KDRSIKKGNN DATA SEQUENCE AFRVYRMLP 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 805 R HA 0.000 nan 4.340 nan 0.000 0.208 805 R C 0.000 176.379 176.300 0.131 0.000 0.893 805 R CA 0.000 56.108 56.100 0.014 0.000 0.921 805 R CB 0.000 30.194 30.300 -0.176 0.000 0.687 806 M N 2.646 122.418 119.600 0.286 0.000 2.219 806 M HA 0.258 4.737 4.480 -0.000 0.000 0.353 806 M C -0.147 176.386 176.300 0.388 0.000 1.304 806 M CA -0.199 55.294 55.300 0.321 0.000 1.115 806 M CB 0.597 33.408 32.600 0.352 0.000 1.664 806 M HN 0.525 nan 8.290 nan 0.000 0.459 807 R N 3.633 124.297 120.500 0.273 0.000 2.801 807 R HA 0.024 4.363 4.340 -0.000 0.000 0.273 807 R C 0.894 177.383 176.300 0.314 0.000 1.080 807 R CA -0.068 56.191 56.100 0.266 0.000 1.197 807 R CB -0.112 30.284 30.300 0.159 0.000 1.109 807 R HN 0.946 nan 8.270 nan 0.000 0.535 808 M N 1.159 120.889 119.600 0.216 0.000 2.065 808 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 808 M C 2.303 178.623 176.300 0.033 0.000 1.069 808 M CA 1.880 57.134 55.300 -0.076 0.000 1.110 808 M CB -0.156 32.139 32.600 -0.509 0.000 1.328 808 M HN 0.485 nan 8.290 nan 0.000 0.405 809 R N 0.182 120.692 120.500 0.016 0.000 2.082 809 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 809 R C -0.873 175.461 176.300 0.055 0.000 1.136 809 R CA 2.275 58.386 56.100 0.019 0.000 0.935 809 R CB -1.782 28.533 30.300 0.025 0.000 0.842 809 R HN 0.317 nan 8.270 nan 0.000 0.430 810 P HA -0.187 nan 4.420 nan 0.000 0.218 810 P C 1.028 178.387 177.300 0.099 0.000 1.148 810 P CA 1.148 64.301 63.100 0.088 0.000 0.822 810 P CB -0.451 31.312 31.700 0.105 0.000 0.784 811 W N 0.650 121.931 121.300 -0.032 0.000 2.388 811 W HA -0.056 4.604 4.660 -0.000 0.000 0.294 811 W C 2.255 178.718 176.519 -0.094 0.000 1.212 811 W CA 0.864 58.171 57.345 -0.064 0.000 1.271 811 W CB -0.833 28.603 29.460 -0.040 0.000 1.126 811 W HN -0.236 nan 8.180 nan 0.000 0.535 812 L N 0.589 121.826 121.223 0.023 0.000 2.027 812 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 812 L C 2.465 179.096 176.870 -0.398 0.000 1.074 812 L CA 1.945 56.650 54.840 -0.225 0.000 0.745 812 L CB -0.644 41.345 42.059 -0.117 0.000 0.898 812 L HN 0.032 nan 8.230 nan 0.000 0.433 813 E N -0.410 119.636 120.200 -0.257 0.000 2.085 813 E HA -0.318 4.031 4.350 -0.000 0.000 0.194 813 E C 1.951 178.451 176.600 -0.166 0.000 0.994 813 E CA 1.457 57.759 56.400 -0.164 0.000 0.801 813 E CB -0.032 29.693 29.700 0.042 0.000 0.743 813 E HN 0.484 nan 8.360 nan 0.000 0.453 814 E N 0.270 120.343 120.200 -0.212 0.000 2.150 814 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 814 E C 2.133 178.533 176.600 -0.333 0.000 0.985 814 E CA 0.683 56.949 56.400 -0.222 0.000 0.814 814 E CB 0.264 29.833 29.700 -0.219 0.000 0.752 814 E HN 0.150 nan 8.360 nan 0.000 0.466 815 Q N 0.102 119.585 119.800 -0.528 0.000 2.083 815 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 815 Q C 2.348 178.113 176.000 -0.393 0.000 0.969 815 Q CA 0.946 56.415 55.803 -0.556 0.000 0.838 815 Q CB -0.121 28.128 28.738 -0.816 0.000 0.900 815 Q HN 0.432 nan 8.270 nan 0.000 0.436 816 I N 1.631 121.939 120.570 -0.437 0.000 2.163 816 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 816 I C 1.658 177.617 176.117 -0.262 0.000 1.085 816 I CA 1.075 62.094 61.300 -0.468 0.000 1.347 816 I CB -0.436 37.004 38.000 -0.933 0.000 1.044 816 I HN 0.154 nan 8.210 nan 0.000 0.408 817 N N 0.667 119.288 118.700 -0.132 0.000 2.453 817 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 817 N C 1.965 177.442 175.510 -0.056 0.000 1.041 817 N CA 1.490 54.539 53.050 -0.002 0.000 0.900 817 N CB -0.386 38.137 38.487 0.060 0.000 0.961 817 N HN 0.428 nan 8.380 nan 0.000 0.443 818 S N 0.659 116.287 115.700 -0.119 0.000 2.474 818 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 818 S C 0.786 175.333 174.600 -0.088 0.000 0.997 818 S CA 0.546 58.680 58.200 -0.110 0.000 0.949 818 S CB -0.237 62.870 63.200 -0.154 0.000 0.766 818 S HN 0.175 nan 8.310 nan 0.000 0.517 819 N N 0.664 119.309 118.700 -0.093 0.000 2.693 819 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 819 N C 0.713 176.176 175.510 -0.077 0.000 1.119 819 N CA 1.404 54.410 53.050 -0.073 0.000 0.717 819 N CB -1.851 36.610 38.487 -0.042 0.000 1.071 819 N HN 0.883 nan 8.380 nan 0.000 0.555 820 T N -4.402 110.094 114.554 -0.098 0.000 2.990 820 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 820 T C 0.641 175.279 174.700 -0.105 0.000 1.041 820 T CA -0.140 61.906 62.100 -0.091 0.000 1.010 820 T CB 0.520 69.336 68.868 -0.088 0.000 1.003 820 T HN 0.077 nan 8.240 nan 0.000 0.499 821 I N 3.740 124.232 120.570 -0.130 0.000 2.322 821 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 821 I C -2.644 173.399 176.117 -0.122 0.000 1.060 821 I CA -3.326 57.887 61.300 -0.145 0.000 1.309 821 I CB 0.440 38.329 38.000 -0.185 0.000 1.415 821 I HN -0.021 nan 8.210 nan 0.000 0.492 822 P HA 0.168 nan 4.420 nan 0.000 0.262 822 P C 0.978 178.233 177.300 -0.075 0.000 1.199 822 P CA 0.645 63.693 63.100 -0.087 0.000 0.763 822 P CB 0.578 32.224 31.700 -0.090 0.000 0.790 823 G N 2.662 111.429 108.800 -0.056 0.000 2.241 823 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 823 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 823 G C -0.107 174.771 174.900 -0.037 0.000 0.998 823 G CA -0.231 44.849 45.100 -0.034 0.000 0.621 823 G HN 0.577 nan 8.290 nan 0.000 0.519 824 L N 2.263 123.448 121.223 -0.064 0.000 2.342 824 L HA 0.683 5.023 4.340 -0.000 0.000 0.285 824 L C 0.409 177.208 176.870 -0.119 0.000 1.095 824 L CA 0.061 54.857 54.840 -0.073 0.000 0.843 824 L CB 0.012 41.996 42.059 -0.126 0.000 1.201 824 L HN 0.550 nan 8.230 nan 0.000 0.445 825 K N 2.731 123.071 120.400 -0.100 0.000 2.555 825 K HA 0.403 4.723 4.320 -0.000 0.000 0.279 825 K C -1.593 174.973 176.600 -0.057 0.000 0.986 825 K CA -0.976 55.245 56.287 -0.109 0.000 0.880 825 K CB 0.591 33.074 32.500 -0.028 0.000 1.474 825 K HN 0.304 nan 8.250 nan 0.000 0.433 826 W N 1.623 122.961 121.300 0.064 0.000 2.261 826 W HA 0.323 4.983 4.660 -0.000 0.000 0.323 826 W C 0.887 177.440 176.519 0.057 0.000 1.243 826 W CA -0.705 56.699 57.345 0.098 0.000 1.210 826 W CB 0.868 30.355 29.460 0.044 0.000 1.149 826 W HN 0.417 nan 8.180 nan 0.000 0.562 827 L N 2.244 123.676 121.223 0.348 0.000 2.463 827 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 827 L C 0.632 177.596 176.870 0.158 0.000 1.088 827 L CA 0.485 55.426 54.840 0.169 0.000 0.849 827 L CB -0.103 42.016 42.059 0.100 0.000 1.012 827 L HN 0.452 nan 8.230 nan 0.000 0.468 828 N N 0.175 119.006 118.700 0.219 0.000 2.976 828 N HA 0.029 4.769 4.740 -0.000 0.000 0.220 828 N C 0.287 175.802 175.510 0.008 0.000 1.428 828 N CA -0.051 53.056 53.050 0.097 0.000 0.748 828 N CB 0.838 39.370 38.487 0.075 0.000 1.484 828 N HN -0.081 nan 8.380 nan 0.000 0.578 829 K N 0.664 120.966 120.400 -0.164 0.000 2.211 829 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 829 K C 1.194 177.458 176.600 -0.560 0.000 1.047 829 K CA 1.484 57.319 56.287 -0.754 0.000 0.935 829 K CB 0.360 32.395 32.500 -0.774 0.000 0.728 829 K HN 0.346 nan 8.250 nan 0.000 0.452 830 E N 1.273 121.309 120.200 -0.272 0.000 2.017 830 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 830 E C 0.910 177.425 176.600 -0.143 0.000 0.997 830 E CA 1.744 58.033 56.400 -0.184 0.000 0.804 830 E CB 0.122 29.759 29.700 -0.105 0.000 0.757 830 E HN 0.189 nan 8.360 nan 0.000 0.448 831 K N 0.306 120.659 120.400 -0.078 0.000 2.476 831 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 831 K C -0.292 176.327 176.600 0.031 0.000 1.025 831 K CA 0.111 56.388 56.287 -0.016 0.000 1.138 831 K CB 0.169 32.680 32.500 0.018 0.000 0.860 831 K HN 0.058 nan 8.250 nan 0.000 0.515 832 K N 0.898 121.270 120.400 -0.047 0.000 3.071 832 K HA -0.192 4.128 4.320 -0.000 0.000 0.265 832 K C -0.565 176.381 176.600 0.577 0.000 1.060 832 K CA 0.560 56.904 56.287 0.095 0.000 0.767 832 K CB -1.633 30.934 32.500 0.112 0.000 1.241 832 K HN 0.297 nan 8.250 nan 0.000 0.486 833 I N 1.549 122.409 120.570 0.484 0.000 2.353 833 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 833 I C 0.390 176.910 176.117 0.672 0.000 0.992 833 I CA -0.805 60.773 61.300 0.464 0.000 1.268 833 I CB 0.478 38.611 38.000 0.222 0.000 1.387 833 I HN 0.039 nan 8.210 nan 0.000 0.478 834 F N 3.544 123.651 119.950 0.262 0.000 2.715 834 F HA 0.677 5.204 4.527 -0.000 0.000 0.318 834 F C -1.288 174.557 175.800 0.075 0.000 1.141 834 F CA -1.167 56.895 58.000 0.102 0.000 0.950 834 F CB 1.269 40.124 39.000 -0.242 0.000 1.374 834 F HN 0.488 nan 8.300 nan 0.000 0.477 835 Q N 1.275 121.104 119.800 0.048 0.000 2.372 835 Q HA 0.759 5.099 4.340 -0.000 0.000 0.273 835 Q C -1.908 174.191 176.000 0.165 0.000 1.078 835 Q CA -0.860 54.942 55.803 -0.003 0.000 0.806 835 Q CB 3.008 31.671 28.738 -0.125 0.000 1.332 835 Q HN 0.794 nan 8.270 nan 0.000 0.435 836 I N 3.285 124.023 120.570 0.281 0.000 2.378 836 I HA 0.392 4.561 4.170 -0.000 0.000 0.291 836 I C -2.198 174.190 176.117 0.451 0.000 0.992 836 I CA -2.753 58.779 61.300 0.387 0.000 1.154 836 I CB 2.023 40.392 38.000 0.615 0.000 1.315 836 I HN 0.529 nan 8.210 nan 0.000 0.448 837 P HA -0.115 nan 4.420 nan 0.000 0.267 837 P C -0.603 177.005 177.300 0.513 0.000 1.205 837 P CA 0.101 63.401 63.100 0.333 0.000 0.765 837 P CB 0.729 32.505 31.700 0.127 0.000 0.828 838 W N 5.114 126.572 121.300 0.263 0.000 1.433 838 W HA 0.269 4.928 4.660 -0.000 0.000 0.307 838 W C -0.502 176.157 176.519 0.233 0.000 0.846 838 W CA -0.663 56.851 57.345 0.281 0.000 2.535 838 W CB 0.505 30.097 29.460 0.220 0.000 1.570 838 W HN 0.294 nan 8.180 nan 0.000 0.544 839 M N 2.071 121.861 119.600 0.317 0.000 2.246 839 M HA 0.037 4.517 4.480 -0.000 0.000 0.350 839 M C 0.711 177.166 176.300 0.258 0.000 1.406 839 M CA 0.560 56.039 55.300 0.298 0.000 1.089 839 M CB 0.399 33.181 32.600 0.304 0.000 1.782 839 M HN -0.004 nan 8.290 nan 0.000 0.457 840 H N 4.128 123.263 119.070 0.108 0.000 3.034 840 H HA 0.036 4.592 4.556 -0.000 0.000 0.324 840 H C 0.538 175.753 175.328 -0.189 0.000 1.015 840 H CA 0.953 56.983 56.048 -0.030 0.000 1.429 840 H CB 1.072 30.832 29.762 -0.003 0.000 1.429 840 H HN 0.939 nan 8.280 nan 0.000 0.585 841 A N 4.647 127.085 122.820 -0.637 0.000 2.070 841 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 841 A C 2.212 179.421 177.584 -0.626 0.000 1.159 841 A CA 1.312 52.576 52.037 -1.287 0.000 0.656 841 A CB -0.313 17.815 19.000 -1.454 0.000 0.800 841 A HN 0.755 nan 8.150 nan 0.000 0.453 842 A N -0.925 121.872 122.820 -0.037 0.000 2.218 842 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 842 A C 1.294 178.933 177.584 0.090 0.000 1.168 842 A CA 0.085 52.153 52.037 0.052 0.000 0.804 842 A CB -0.218 18.865 19.000 0.138 0.000 0.834 842 A HN 0.473 nan 8.150 nan 0.000 0.482 843 R N 0.271 120.859 120.500 0.147 0.000 2.390 843 R HA 0.211 4.551 4.340 -0.000 0.000 0.291 843 R C -0.112 176.324 176.300 0.226 0.000 1.070 843 R CA -0.548 55.642 56.100 0.150 0.000 1.014 843 R CB 0.179 30.566 30.300 0.146 0.000 1.007 843 R HN 0.476 nan 8.270 nan 0.000 0.466 844 H N 2.387 121.520 119.070 0.105 0.000 3.034 844 H HA 0.140 4.696 4.556 -0.000 0.000 0.324 844 H C 0.969 176.376 175.328 0.130 0.000 1.015 844 H CA 1.586 57.699 56.048 0.109 0.000 1.429 844 H CB 0.702 30.505 29.762 0.067 0.000 1.429 844 H HN 0.823 nan 8.280 nan 0.000 0.585 845 G N 3.308 112.008 108.800 -0.166 0.000 2.278 845 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.210 845 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.210 845 G C 0.249 175.163 174.900 0.023 0.000 1.000 845 G CA -0.134 44.844 45.100 -0.204 0.000 0.635 845 G HN 0.755 nan 8.290 nan 0.000 0.495 846 W N 2.583 123.871 121.300 -0.018 0.000 2.193 846 W HA 0.497 5.157 4.660 -0.000 0.000 0.338 846 W C -0.052 176.474 176.519 0.011 0.000 1.310 846 W CA 1.109 58.460 57.345 0.010 0.000 1.243 846 W CB 0.718 30.199 29.460 0.035 0.000 1.165 846 W HN 0.316 nan 8.180 nan 0.000 0.566 847 D N 4.247 124.038 120.400 -1.015 0.000 2.977 847 D HA 0.043 4.683 4.640 -0.000 0.000 0.220 847 D C 0.005 175.497 176.300 -1.345 0.000 1.267 847 D CA -0.673 52.772 54.000 -0.926 0.000 0.884 847 D CB 1.831 42.390 40.800 -0.403 0.000 1.667 847 D HN 0.256 nan 8.370 nan 0.000 0.536 848 V N 3.388 122.620 119.914 -1.136 0.000 2.380 848 V HA -0.167 3.952 4.120 -0.000 0.000 0.251 848 V C 1.592 177.510 176.094 -0.293 0.000 1.063 848 V CA 2.013 63.956 62.300 -0.596 0.000 1.055 848 V CB -0.285 31.466 31.823 -0.121 0.000 0.657 848 V HN 0.602 nan 8.190 nan 0.000 0.455 849 E N -0.175 119.873 120.200 -0.254 0.000 2.152 849 E HA -0.199 4.150 4.350 -0.000 0.000 0.192 849 E C 2.127 178.613 176.600 -0.190 0.000 0.983 849 E CA 1.484 57.788 56.400 -0.160 0.000 0.818 849 E CB -0.171 29.459 29.700 -0.118 0.000 0.758 849 E HN 0.691 nan 8.360 nan 0.000 0.467 850 K N 0.457 120.700 120.400 -0.261 0.000 2.098 850 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 850 K C 1.188 177.647 176.600 -0.235 0.000 1.051 850 K CA 1.167 57.319 56.287 -0.226 0.000 0.957 850 K CB 0.345 32.715 32.500 -0.217 0.000 0.738 850 K HN -0.060 nan 8.250 nan 0.000 0.447 851 D N -0.696 119.504 120.400 -0.333 0.000 2.392 851 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 851 D C 0.898 177.105 176.300 -0.155 0.000 1.046 851 D CA 0.453 54.325 54.000 -0.214 0.000 0.865 851 D CB 0.929 41.623 40.800 -0.175 0.000 0.969 851 D HN 0.262 nan 8.370 nan 0.000 0.509 852 A N 1.782 124.530 122.820 -0.121 0.000 2.390 852 A HA 0.160 4.480 4.320 -0.000 0.000 0.232 852 A C -0.766 176.760 177.584 -0.096 0.000 1.233 852 A CA -0.273 51.788 52.037 0.040 0.000 0.907 852 A CB -0.086 19.185 19.000 0.451 0.000 0.967 852 A HN 0.019 nan 8.150 nan 0.000 0.512 853 P HA -0.193 nan 4.420 nan 0.000 0.216 853 P C 1.579 178.764 177.300 -0.193 0.000 1.150 853 P CA 0.898 63.900 63.100 -0.163 0.000 0.837 853 P CB 0.053 31.662 31.700 -0.152 0.000 0.786 854 L N -0.836 120.165 121.223 -0.370 0.000 2.027 854 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 854 L C 2.402 179.202 176.870 -0.117 0.000 1.074 854 L CA 1.859 56.515 54.840 -0.306 0.000 0.745 854 L CB -1.502 40.215 42.059 -0.569 0.000 0.898 854 L HN -0.246 nan 8.230 nan 0.000 0.433 855 F N 0.005 119.873 119.950 -0.136 0.000 2.171 855 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 855 F C 2.768 178.573 175.800 0.009 0.000 1.090 855 F CA 1.412 59.406 58.000 -0.011 0.000 1.293 855 F CB -1.181 37.852 39.000 0.055 0.000 1.013 855 F HN 0.145 nan 8.300 nan 0.000 0.486 856 R N 1.021 121.467 120.500 -0.090 0.000 2.075 856 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 856 R C 1.766 177.874 176.300 -0.320 0.000 1.126 856 R CA 1.772 57.419 56.100 -0.754 0.000 0.963 856 R CB -0.608 29.205 30.300 -0.811 0.000 0.858 856 R HN 0.364 nan 8.270 nan 0.000 0.435 857 N N -0.212 118.498 118.700 0.015 0.000 2.223 857 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 857 N C 1.566 177.289 175.510 0.355 0.000 1.016 857 N CA 1.185 54.387 53.050 0.253 0.000 0.863 857 N CB -0.223 38.520 38.487 0.427 0.000 0.983 857 N HN 0.423 nan 8.380 nan 0.000 0.429 858 W N 1.949 123.305 121.300 0.094 0.000 2.418 858 W HA -0.059 4.601 4.660 -0.000 0.000 0.292 858 W C 2.182 178.630 176.519 -0.118 0.000 1.213 858 W CA 1.035 58.247 57.345 -0.222 0.000 1.283 858 W CB -0.018 29.451 29.460 0.016 0.000 1.119 858 W HN 0.050 nan 8.180 nan 0.000 0.542 859 A N 0.968 123.715 122.820 -0.122 0.000 1.902 859 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 859 A C 1.944 179.412 177.584 -0.193 0.000 1.181 859 A CA 1.856 53.759 52.037 -0.224 0.000 0.623 859 A CB -1.017 17.716 19.000 -0.446 0.000 0.818 859 A HN 0.338 nan 8.150 nan 0.000 0.443 860 I N -1.553 118.938 120.570 -0.132 0.000 2.202 860 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 860 I C 2.524 178.573 176.117 -0.113 0.000 1.091 860 I CA 1.776 63.035 61.300 -0.068 0.000 1.368 860 I CB -0.536 37.467 38.000 0.005 0.000 1.058 860 I HN 0.550 nan 8.210 nan 0.000 0.410 861 H N 1.247 120.183 119.070 -0.224 0.000 2.387 861 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 861 H C 1.972 177.011 175.328 -0.481 0.000 1.099 861 H CA 2.054 57.920 56.048 -0.304 0.000 1.315 861 H CB -0.080 29.439 29.762 -0.405 0.000 1.380 861 H HN 0.348 nan 8.280 nan 0.000 0.513 862 T N -3.384 110.731 114.554 -0.732 0.000 3.206 862 T HA 0.268 4.617 4.350 -0.000 0.000 0.253 862 T C 1.573 176.023 174.700 -0.417 0.000 1.042 862 T CA 0.261 61.918 62.100 -0.739 0.000 0.931 862 T CB -0.381 67.899 68.868 -0.980 0.000 1.029 862 T HN 0.572 nan 8.240 nan 0.000 0.564 863 G N 2.229 110.843 108.800 -0.309 0.000 2.180 863 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 863 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 863 G C 0.977 175.807 174.900 -0.117 0.000 0.989 863 G CA 0.440 45.428 45.100 -0.187 0.000 0.692 863 G HN 0.507 nan 8.290 nan 0.000 0.526 864 K N -0.128 120.208 120.400 -0.107 0.000 2.459 864 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 864 K C 0.540 177.227 176.600 0.145 0.000 1.030 864 K CA 0.644 56.935 56.287 0.006 0.000 1.026 864 K CB 0.289 32.796 32.500 0.012 0.000 0.809 864 K HN 0.768 nan 8.250 nan 0.000 0.504 865 H N -0.164 118.895 119.070 -0.018 0.000 2.966 865 H HA 0.267 4.823 4.556 -0.000 0.000 0.347 865 H C -1.601 173.726 175.328 -0.001 0.000 1.048 865 H CA -0.537 55.540 56.048 0.048 0.000 1.295 865 H CB 1.234 31.010 29.762 0.023 0.000 1.744 865 H HN -0.135 nan 8.280 nan 0.000 0.513 866 Q N 6.579 126.045 119.800 -0.556 0.000 2.401 866 Q HA 0.383 4.723 4.340 -0.000 0.000 0.260 866 Q C -2.716 172.954 176.000 -0.550 0.000 1.034 866 Q CA -2.287 53.254 55.803 -0.437 0.000 0.737 866 Q CB 1.476 30.101 28.738 -0.189 0.000 1.227 866 Q HN 0.450 nan 8.270 nan 0.000 0.488 867 P HA -0.018 nan 4.420 nan 0.000 0.262 867 P C 0.502 177.759 177.300 -0.071 0.000 1.182 867 P CA 1.520 64.512 63.100 -0.180 0.000 0.761 867 P CB 0.734 32.411 31.700 -0.039 0.000 0.795 868 G N 2.701 111.507 108.800 0.011 0.000 2.253 868 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 868 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 868 G C 0.737 175.643 174.900 0.010 0.000 0.998 868 G CA 0.157 45.268 45.100 0.018 0.000 0.621 868 G HN 0.444 nan 8.290 nan 0.000 0.524 869 I N 0.666 121.227 120.570 -0.015 0.000 3.136 869 I HA 0.258 4.427 4.170 -0.000 0.000 0.262 869 I C 0.368 176.501 176.117 0.026 0.000 1.132 869 I CA 0.399 61.695 61.300 -0.007 0.000 1.450 869 I CB -0.781 37.197 38.000 -0.036 0.000 1.315 869 I HN 0.010 nan 8.210 nan 0.000 0.460 870 D N 2.742 123.162 120.400 0.033 0.000 2.210 870 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 870 D C 0.226 176.673 176.300 0.244 0.000 1.078 870 D CA -0.162 53.920 54.000 0.138 0.000 0.875 870 D CB 1.635 42.561 40.800 0.211 0.000 1.175 870 D HN -0.006 nan 8.370 nan 0.000 0.440 871 K N 2.564 123.071 120.400 0.178 0.000 2.350 871 K HA 0.193 4.513 4.320 -0.000 0.000 0.279 871 K C -2.360 174.335 176.600 0.159 0.000 1.027 871 K CA -1.211 55.163 56.287 0.145 0.000 0.969 871 K CB 0.329 32.867 32.500 0.063 0.000 0.954 871 K HN 0.032 nan 8.250 nan 0.000 0.474 872 P HA -0.061 nan 4.420 nan 0.000 0.263 872 P C -1.093 175.920 177.300 -0.478 0.000 1.175 872 P CA 0.449 63.501 63.100 -0.081 0.000 0.761 872 P CB 0.394 32.102 31.700 0.013 0.000 0.794 873 D N 3.513 123.182 120.400 -1.217 0.000 2.621 873 D HA 0.211 4.851 4.640 -0.000 0.000 0.274 873 D C -2.048 173.315 176.300 -1.562 0.000 1.215 873 D CA -1.944 51.442 54.000 -1.024 0.000 0.810 873 D CB 0.368 40.838 40.800 -0.550 0.000 1.248 873 D HN 0.013 nan 8.370 nan 0.000 0.517 874 P HA -0.128 nan 4.420 nan 0.000 0.218 874 P C 1.163 178.305 177.300 -0.264 0.000 1.148 874 P CA 1.103 63.920 63.100 -0.471 0.000 0.822 874 P CB 0.446 32.147 31.700 0.001 0.000 0.784 875 K N -1.113 119.085 120.400 -0.336 0.000 2.026 875 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 875 K C 1.997 178.488 176.600 -0.183 0.000 1.048 875 K CA 1.791 57.921 56.287 -0.261 0.000 0.929 875 K CB -0.778 31.577 32.500 -0.242 0.000 0.713 875 K HN 0.123 nan 8.250 nan 0.000 0.439 876 T N -0.028 114.416 114.554 -0.182 0.000 2.857 876 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 876 T C 1.308 176.089 174.700 0.135 0.000 1.048 876 T CA 0.786 62.863 62.100 -0.040 0.000 1.139 876 T CB -0.128 68.722 68.868 -0.030 0.000 0.874 876 T HN 0.280 nan 8.240 nan 0.000 0.455 877 W N 2.149 123.459 121.300 0.017 0.000 2.338 877 W HA 0.047 4.707 4.660 -0.000 0.000 0.304 877 W C 2.376 178.913 176.519 0.029 0.000 1.212 877 W CA 0.400 57.804 57.345 0.097 0.000 1.264 877 W CB -0.996 28.546 29.460 0.137 0.000 1.142 877 W HN 0.257 nan 8.180 nan 0.000 0.512 878 K N 0.171 120.558 120.400 -0.021 0.000 2.057 878 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 878 K C 2.218 178.671 176.600 -0.246 0.000 1.050 878 K CA 1.614 57.517 56.287 -0.640 0.000 0.935 878 K CB -0.277 31.720 32.500 -0.838 0.000 0.715 878 K HN -0.060 nan 8.250 nan 0.000 0.439 879 A N 1.375 124.150 122.820 -0.075 0.000 1.873 879 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 879 A C 1.819 179.473 177.584 0.116 0.000 1.186 879 A CA 1.819 53.871 52.037 0.025 0.000 0.616 879 A CB -0.719 18.286 19.000 0.008 0.000 0.823 879 A HN 0.354 nan 8.150 nan 0.000 0.442 880 N N -1.067 117.736 118.700 0.172 0.000 2.120 880 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 880 N C 1.352 177.037 175.510 0.293 0.000 1.024 880 N CA 1.492 54.686 53.050 0.240 0.000 0.852 880 N CB -0.519 38.149 38.487 0.302 0.000 1.003 880 N HN 0.511 nan 8.380 nan 0.000 0.424 881 F N 1.720 121.785 119.950 0.191 0.000 2.075 881 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 881 F C 2.550 178.401 175.800 0.086 0.000 1.113 881 F CA 1.463 59.533 58.000 0.116 0.000 1.218 881 F CB -0.209 38.908 39.000 0.196 0.000 0.984 881 F HN -0.066 nan 8.300 nan 0.000 0.472 882 R N -0.347 120.371 120.500 0.364 0.000 2.083 882 R HA -0.195 4.144 4.340 -0.000 0.000 0.237 882 R C 2.306 178.674 176.300 0.114 0.000 1.137 882 R CA 2.105 58.407 56.100 0.337 0.000 0.951 882 R CB -1.115 29.459 30.300 0.456 0.000 0.851 882 R HN 0.452 nan 8.270 nan 0.000 0.434 883 C N 0.304 119.663 119.300 0.098 0.000 2.425 883 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 883 C C 2.944 177.937 174.990 0.006 0.000 1.280 883 C CA 0.754 59.806 59.018 0.057 0.000 1.744 883 C CB -0.932 26.852 27.740 0.072 0.000 1.989 883 C HN 0.726 nan 8.230 nan 0.000 0.491 884 A N 0.073 122.873 122.820 -0.033 0.000 1.902 884 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 884 A C 2.201 179.658 177.584 -0.211 0.000 1.181 884 A CA 1.671 53.647 52.037 -0.102 0.000 0.623 884 A CB -0.508 18.406 19.000 -0.143 0.000 0.818 884 A HN 0.487 nan 8.150 nan 0.000 0.443 885 M N 0.063 119.468 119.600 -0.324 0.000 2.117 885 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 885 M C 1.687 177.909 176.300 -0.130 0.000 1.065 885 M CA 1.342 56.452 55.300 -0.317 0.000 1.114 885 M CB -1.548 30.830 32.600 -0.371 0.000 1.361 885 M HN 0.405 nan 8.290 nan 0.000 0.408 886 N N 0.754 119.424 118.700 -0.050 0.000 2.149 886 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 886 N C 1.809 177.317 175.510 -0.003 0.000 1.019 886 N CA 1.899 54.952 53.050 0.004 0.000 0.857 886 N CB -0.487 38.014 38.487 0.025 0.000 0.997 886 N HN 0.470 nan 8.380 nan 0.000 0.426 887 S N -0.157 115.532 115.700 -0.018 0.000 2.428 887 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 887 S C 0.762 175.356 174.600 -0.010 0.000 1.014 887 S CA -0.050 58.146 58.200 -0.007 0.000 0.957 887 S CB -0.275 62.925 63.200 0.001 0.000 0.784 887 S HN 0.024 nan 8.310 nan 0.000 0.499 888 L N 3.837 125.040 121.223 -0.033 0.000 2.540 888 L HA 0.207 4.547 4.340 -0.000 0.000 0.276 888 L C -0.838 176.034 176.870 0.004 0.000 1.212 888 L CA -1.215 53.610 54.840 -0.025 0.000 0.893 888 L CB 0.020 42.044 42.059 -0.060 0.000 1.138 888 L HN 0.153 nan 8.230 nan 0.000 0.491 889 P HA -0.032 nan 4.420 nan 0.000 0.226 889 P C 0.194 177.515 177.300 0.035 0.000 1.161 889 P CA 0.490 63.605 63.100 0.025 0.000 0.804 889 P CB 0.333 32.047 31.700 0.023 0.000 0.829 890 D N -0.139 120.284 120.400 0.039 0.000 2.395 890 D HA 0.177 4.817 4.640 -0.000 0.000 0.226 890 D C 0.367 176.716 176.300 0.081 0.000 1.146 890 D CA -0.360 53.673 54.000 0.055 0.000 0.830 890 D CB -0.452 40.378 40.800 0.051 0.000 0.958 890 D HN 0.222 nan 8.370 nan 0.000 0.501 891 I N 0.563 121.182 120.570 0.081 0.000 2.692 891 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 891 I C -1.061 175.135 176.117 0.131 0.000 1.200 891 I CA -0.831 60.546 61.300 0.128 0.000 1.036 891 I CB 2.435 40.488 38.000 0.089 0.000 1.258 891 I HN 0.007 nan 8.210 nan 0.000 0.421 892 E N 4.468 124.784 120.200 0.194 0.000 2.372 892 E HA 0.408 4.757 4.350 -0.000 0.000 0.279 892 E C -1.476 175.247 176.600 0.206 0.000 0.946 892 E CA -0.971 55.539 56.400 0.184 0.000 0.769 892 E CB 2.439 32.195 29.700 0.094 0.000 1.230 892 E HN 0.533 nan 8.360 nan 0.000 0.442 893 E N 1.475 121.736 120.200 0.103 0.000 2.354 893 E HA 0.206 4.556 4.350 -0.000 0.000 0.269 893 E C -0.999 175.490 176.600 -0.185 0.000 1.036 893 E CA -0.686 55.562 56.400 -0.253 0.000 0.876 893 E CB 1.695 31.118 29.700 -0.461 0.000 1.009 893 E HN 0.381 nan 8.360 nan 0.000 0.416 894 V N 6.551 126.325 119.914 -0.233 0.000 2.240 894 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 894 V C 0.577 176.569 176.094 -0.169 0.000 1.073 894 V CA -0.269 61.949 62.300 -0.138 0.000 0.857 894 V CB 0.326 32.099 31.823 -0.084 0.000 1.114 894 V HN 0.758 nan 8.190 nan 0.000 0.469 895 K N 2.747 123.051 120.400 -0.160 0.000 2.211 895 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 895 K C 1.406 177.937 176.600 -0.115 0.000 1.047 895 K CA 1.708 57.900 56.287 -0.159 0.000 0.935 895 K CB -0.022 32.398 32.500 -0.134 0.000 0.728 895 K HN 0.923 nan 8.250 nan 0.000 0.452 896 D N 0.538 120.890 120.400 -0.080 0.000 2.371 896 D HA -0.156 4.484 4.640 -0.000 0.000 0.221 896 D C 1.408 177.684 176.300 -0.039 0.000 0.986 896 D CA 0.668 54.636 54.000 -0.053 0.000 0.899 896 D CB 0.048 40.827 40.800 -0.035 0.000 0.902 896 D HN 0.251 nan 8.370 nan 0.000 0.530 897 R N 0.076 120.551 120.500 -0.042 0.000 2.344 897 R HA 0.166 4.506 4.340 -0.000 0.000 0.209 897 R C 0.511 176.835 176.300 0.040 0.000 0.886 897 R CA -0.143 55.968 56.100 0.018 0.000 1.040 897 R CB 0.745 31.065 30.300 0.033 0.000 1.114 897 R HN -0.065 nan 8.270 nan 0.000 0.547 898 S N 1.265 116.912 115.700 -0.089 0.000 2.580 898 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 898 S C 0.145 174.544 174.600 -0.335 0.000 1.329 898 S CA 0.046 58.121 58.200 -0.209 0.000 1.036 898 S CB 0.957 63.983 63.200 -0.290 0.000 0.919 898 S HN 0.136 nan 8.310 nan 0.000 0.515 899 I N 2.651 122.850 120.570 -0.617 0.000 2.649 899 I HA 0.179 4.349 4.170 -0.000 0.000 0.275 899 I C 0.698 176.561 176.117 -0.423 0.000 1.153 899 I CA -0.299 60.698 61.300 -0.505 0.000 1.069 899 I CB 1.053 38.697 38.000 -0.593 0.000 1.227 899 I HN 0.706 nan 8.210 nan 0.000 0.505 900 K N 4.802 125.069 120.400 -0.222 0.000 2.546 900 K HA 0.152 4.472 4.320 -0.000 0.000 0.198 900 K C 0.068 176.712 176.600 0.074 0.000 1.028 900 K CA -0.082 56.181 56.287 -0.040 0.000 1.150 900 K CB 0.018 32.489 32.500 -0.047 0.000 0.876 900 K HN 0.545 nan 8.250 nan 0.000 0.508 901 K N -0.332 120.064 120.400 -0.007 0.000 2.426 901 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 901 K C -0.309 176.293 176.600 0.004 0.000 0.941 901 K CA -0.699 55.604 56.287 0.026 0.000 0.808 901 K CB 2.160 34.661 32.500 0.002 0.000 1.265 901 K HN 0.089 nan 8.250 nan 0.000 0.432 902 G N 1.794 110.613 108.800 0.031 0.000 2.498 902 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.651 902 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.651 902 G C -0.409 174.531 174.900 0.067 0.000 1.284 902 G CA -0.157 44.962 45.100 0.032 0.000 0.950 902 G HN 0.678 nan 8.290 nan 0.000 0.511 903 N N 0.387 119.126 118.700 0.065 0.000 2.171 903 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 903 N C 1.080 176.655 175.510 0.108 0.000 1.021 903 N CA 1.310 54.407 53.050 0.079 0.000 0.854 903 N CB -0.022 38.498 38.487 0.055 0.000 0.994 903 N HN 0.445 nan 8.380 nan 0.000 0.426 904 N N 1.108 119.877 118.700 0.116 0.000 3.209 904 N HA 0.205 4.945 4.740 -0.000 0.000 0.309 904 N C -1.035 174.596 175.510 0.202 0.000 1.384 904 N CA -0.007 53.159 53.050 0.193 0.000 1.173 904 N CB 0.550 39.164 38.487 0.212 0.000 1.460 904 N HN 0.151 nan 8.380 nan 0.000 0.534 905 A N 1.351 124.268 122.820 0.163 0.000 2.366 905 A HA 0.636 4.956 4.320 -0.000 0.000 0.272 905 A C -0.305 177.426 177.584 0.246 0.000 1.135 905 A CA -0.235 51.849 52.037 0.078 0.000 0.804 905 A CB -0.116 18.983 19.000 0.164 0.000 1.064 905 A HN 0.423 nan 8.150 nan 0.000 0.499 906 F N -0.331 119.724 119.950 0.175 0.000 2.693 906 F HA 0.772 5.299 4.527 -0.000 0.000 0.309 906 F C -0.735 175.081 175.800 0.026 0.000 1.129 906 F CA -1.241 56.863 58.000 0.173 0.000 0.948 906 F CB 1.395 40.457 39.000 0.103 0.000 1.315 906 F HN 0.473 nan 8.300 nan 0.000 0.447 907 R N 1.483 122.106 120.500 0.205 0.000 2.534 907 R HA 0.742 5.082 4.340 -0.000 0.000 0.301 907 R C -1.619 174.571 176.300 -0.184 0.000 0.961 907 R CA -1.174 54.806 56.100 -0.200 0.000 0.871 907 R CB 2.574 32.521 30.300 -0.589 0.000 1.170 907 R HN 0.600 nan 8.270 nan 0.000 0.446 908 V N 3.958 123.690 119.914 -0.303 0.000 2.481 908 V HA 0.396 4.516 4.120 -0.000 0.000 0.286 908 V C -0.745 174.954 176.094 -0.658 0.000 1.042 908 V CA -0.432 61.677 62.300 -0.318 0.000 0.928 908 V CB 0.774 32.531 31.823 -0.110 0.000 0.986 908 V HN 0.593 nan 8.190 nan 0.000 0.462 909 Y N 2.765 122.723 120.300 -0.570 0.000 2.576 909 Y HA 0.703 5.253 4.550 -0.000 0.000 0.346 909 Y C 0.140 175.838 175.900 -0.337 0.000 1.018 909 Y CA -0.973 56.803 58.100 -0.540 0.000 1.050 909 Y CB 1.938 39.935 38.460 -0.771 0.000 1.280 909 Y HN 0.438 nan 8.280 nan 0.000 0.474 910 R N 2.633 123.235 120.500 0.170 0.000 2.502 910 R HA 0.504 4.844 4.340 -0.000 0.000 0.300 910 R C -1.665 174.836 176.300 0.336 0.000 0.984 910 R CA -0.627 55.639 56.100 0.276 0.000 0.882 910 R CB 1.185 31.577 30.300 0.153 0.000 1.180 910 R HN 0.840 nan 8.270 nan 0.000 0.444 911 M N 5.832 125.684 119.600 0.420 0.000 2.143 911 M HA 0.230 4.710 4.480 -0.000 0.000 0.348 911 M C -0.186 176.222 176.300 0.180 0.000 1.375 911 M CA -0.227 55.251 55.300 0.297 0.000 1.124 911 M CB 0.879 33.659 32.600 0.300 0.000 1.669 911 M HN 0.345 nan 8.290 nan 0.000 0.469 912 L N 5.861 127.164 121.223 0.133 0.000 2.410 912 L HA 0.254 4.593 4.340 -0.000 0.000 0.273 912 L C -1.808 175.103 176.870 0.069 0.000 1.144 912 L CA -1.835 53.058 54.840 0.088 0.000 0.863 912 L CB -0.240 41.862 42.059 0.072 0.000 1.140 912 L HN 0.396 nan 8.230 nan 0.000 0.463 913 P HA 0.000 nan 4.420 nan 0.000 0.216 913 P CA 0.000 63.121 63.100 0.035 0.000 0.800 913 P CB 0.000 31.714 31.700 0.023 0.000 0.726