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 1rhm_1_D DATA FIRST_RESID 820 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 820 K HA 0.000 nan 4.320 nan 0.000 0.191 820 K C 0.000 176.611 176.600 0.018 0.000 0.988 820 K CA 0.000 56.295 56.287 0.014 0.000 0.838 820 K CB 0.000 32.508 32.500 0.014 0.000 1.064 821 I N -0.053 120.531 120.570 0.022 0.000 3.002 821 I HA 0.743 4.913 4.170 -0.000 0.000 0.310 821 I C -2.212 173.929 176.117 0.039 0.000 1.087 821 I CA -2.620 58.697 61.300 0.029 0.000 1.017 821 I CB 1.557 39.574 38.000 0.029 0.000 1.226 821 I HN 0.373 nan 8.210 nan 0.000 0.443 822 P HA 0.110 nan 4.420 nan 0.000 0.269 822 P C 0.975 178.324 177.300 0.081 0.000 1.209 822 P CA -0.597 62.538 63.100 0.058 0.000 0.776 822 P CB 1.088 32.825 31.700 0.060 0.000 0.876 823 V N -0.010 119.953 119.914 0.082 0.000 2.427 823 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 823 V C 1.333 177.542 176.094 0.191 0.000 1.051 823 V CA 1.472 63.840 62.300 0.113 0.000 1.048 823 V CB -0.939 30.936 31.823 0.087 0.000 0.666 823 V HN 0.390 nan 8.190 nan 0.000 0.456 824 E N 1.469 121.757 120.200 0.146 0.000 2.511 824 E HA 0.293 4.643 4.350 -0.000 0.000 0.196 824 E C 1.045 177.840 176.600 0.324 0.000 1.066 824 E CA 0.701 57.196 56.400 0.159 0.000 0.871 824 E CB -0.128 29.592 29.700 0.035 0.000 0.863 824 E HN 0.809 nan 8.360 nan 0.000 0.520 825 A N 1.135 124.117 122.820 0.269 0.000 2.304 825 A HA 0.230 4.550 4.320 -0.000 0.000 0.271 825 A C 0.366 178.081 177.584 0.218 0.000 1.091 825 A CA -0.186 51.986 52.037 0.225 0.000 0.812 825 A CB 0.438 19.510 19.000 0.120 0.000 1.056 825 A HN 0.189 nan 8.150 nan 0.000 0.489 826 D N -1.710 118.772 120.400 0.137 0.000 3.099 826 D HA -0.143 4.497 4.640 -0.000 0.000 0.213 826 D C -0.834 175.411 176.300 -0.090 0.000 1.121 826 D CA 1.193 55.195 54.000 0.004 0.000 0.951 826 D CB -1.554 39.198 40.800 -0.080 0.000 1.102 826 D HN 0.412 nan 8.370 nan 0.000 0.423 827 F N 0.353 120.321 119.950 0.031 0.000 2.421 827 F HA 0.531 5.058 4.527 -0.000 0.000 0.337 827 F C 0.428 176.234 175.800 0.010 0.000 1.105 827 F CA -0.873 57.108 58.000 -0.032 0.000 1.049 827 F CB 1.383 40.412 39.000 0.049 0.000 1.139 827 F HN -0.137 nan 8.300 nan 0.000 0.479 828 L N 5.281 126.540 121.223 0.061 0.000 2.404 828 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 828 L C -1.998 174.891 176.870 0.031 0.000 0.980 828 L CA -0.830 54.098 54.840 0.147 0.000 0.836 828 L CB 0.641 42.807 42.059 0.178 0.000 1.238 828 L HN 0.385 nan 8.230 nan 0.000 0.408 829 Y N 4.380 124.779 120.300 0.166 0.000 2.417 829 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 829 Y C 0.549 176.480 175.900 0.052 0.000 0.961 829 Y CA -0.826 57.304 58.100 0.049 0.000 1.215 829 Y CB 1.525 40.029 38.460 0.074 0.000 1.120 829 Y HN 0.739 nan 8.280 nan 0.000 0.499 830 A N 4.603 127.503 122.820 0.133 0.000 2.478 830 A HA 0.478 4.798 4.320 -0.000 0.000 0.327 830 A C -1.088 176.535 177.584 0.065 0.000 1.431 830 A CA -0.460 51.691 52.037 0.190 0.000 1.014 830 A CB -0.725 18.455 19.000 0.299 0.000 1.143 830 A HN 0.665 nan 8.150 nan 0.000 0.532 831 Y N 1.230 121.520 120.300 -0.016 0.000 2.304 831 Y HA 0.200 4.750 4.550 -0.000 0.000 0.327 831 Y C 1.884 177.372 175.900 -0.686 0.000 1.209 831 Y CA 0.574 58.559 58.100 -0.192 0.000 1.299 831 Y CB 1.246 39.634 38.460 -0.120 0.000 1.249 831 Y HN 0.763 nan 8.280 nan 0.000 0.519 832 S N -0.728 114.572 115.700 -0.666 0.000 2.489 832 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 832 S C 0.650 174.947 174.600 -0.505 0.000 0.995 832 S CA 0.817 58.309 58.200 -1.181 0.000 0.934 832 S CB -0.023 62.918 63.200 -0.432 0.000 0.771 832 S HN 0.688 nan 8.310 nan 0.000 0.522 833 T N 0.138 114.551 114.554 -0.234 0.000 2.821 833 T HA 0.644 4.994 4.350 -0.000 0.000 0.306 833 T C -0.918 173.732 174.700 -0.082 0.000 1.313 833 T CA -0.205 61.828 62.100 -0.111 0.000 1.012 833 T CB 1.419 70.260 68.868 -0.044 0.000 1.298 833 T HN 0.466 nan 8.240 nan 0.000 0.502 834 A N 2.667 125.440 122.820 -0.078 0.000 2.346 834 A HA 0.649 4.969 4.320 -0.000 0.000 0.252 834 A C -2.418 175.181 177.584 0.024 0.000 1.089 834 A CA -0.981 51.012 52.037 -0.073 0.000 0.797 834 A CB -0.672 18.237 19.000 -0.151 0.000 1.047 834 A HN 0.628 nan 8.150 nan 0.000 0.494 835 P HA 0.258 nan 4.420 nan 0.000 0.265 835 P C 1.015 178.376 177.300 0.101 0.000 1.193 835 P CA 1.823 64.905 63.100 -0.029 0.000 0.765 835 P CB 0.583 32.233 31.700 -0.083 0.000 0.823 836 G N 0.716 109.521 108.800 0.008 0.000 2.245 836 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 836 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 836 G C -0.072 174.749 174.900 -0.131 0.000 0.985 836 G CA -0.097 44.960 45.100 -0.072 0.000 0.625 836 G HN 0.443 nan 8.290 nan 0.000 0.536 837 Y N -1.010 119.279 120.300 -0.018 0.000 2.458 837 Y HA 0.681 5.231 4.550 -0.000 0.000 0.322 837 Y C 0.727 176.644 175.900 0.028 0.000 1.259 837 Y CA -1.199 56.916 58.100 0.025 0.000 1.302 837 Y CB 0.458 38.944 38.460 0.043 0.000 1.314 837 Y HN 0.153 nan 8.280 nan 0.000 0.509 838 Y N 0.108 120.444 120.300 0.060 0.000 2.299 838 Y HA 0.357 4.907 4.550 -0.000 0.000 0.335 838 Y C 0.104 175.875 175.900 -0.214 0.000 1.287 838 Y CA -0.060 57.942 58.100 -0.164 0.000 1.424 838 Y CB 1.048 39.331 38.460 -0.294 0.000 1.326 838 Y HN 0.439 nan 8.280 nan 0.000 0.567 839 S N 3.126 118.462 115.700 -0.606 0.000 2.647 839 S HA 0.388 4.858 4.470 -0.000 0.000 0.300 839 S C -1.814 172.337 174.600 -0.748 0.000 1.129 839 S CA -0.624 57.293 58.200 -0.472 0.000 1.029 839 S CB 0.140 63.141 63.200 -0.331 0.000 1.007 839 S HN 0.560 nan 8.310 nan 0.000 0.484 840 W N 3.789 124.730 121.300 -0.599 0.000 2.315 840 W HA 0.583 5.243 4.660 -0.000 0.000 0.316 840 W C 0.776 176.784 176.519 -0.851 0.000 1.211 840 W CA -0.589 56.210 57.345 -0.911 0.000 1.201 840 W CB 0.554 28.848 29.460 -1.944 0.000 1.184 840 W HN 0.486 nan 8.180 nan 0.000 0.544 841 R N 3.205 123.536 120.500 -0.281 0.000 2.621 841 R HA 0.277 4.617 4.340 -0.000 0.000 0.292 841 R C -0.795 175.570 176.300 0.109 0.000 0.969 841 R CA -0.750 55.294 56.100 -0.094 0.000 0.887 841 R CB 1.191 31.442 30.300 -0.083 0.000 1.180 841 R HN 0.534 nan 8.270 nan 0.000 0.450 842 N N 1.766 120.596 118.700 0.217 0.000 2.421 842 N HA 0.068 4.808 4.740 -0.000 0.000 0.285 842 N C -0.055 175.562 175.510 0.178 0.000 1.027 842 N CA -0.123 53.098 53.050 0.285 0.000 0.918 842 N CB 1.873 40.590 38.487 0.382 0.000 1.152 842 N HN 0.607 nan 8.380 nan 0.000 0.485 843 S N 3.436 119.230 115.700 0.156 0.000 2.402 843 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 843 S C 1.314 175.971 174.600 0.095 0.000 1.030 843 S CA 1.450 59.716 58.200 0.109 0.000 1.003 843 S CB -0.010 63.251 63.200 0.101 0.000 0.813 843 S HN 0.820 nan 8.310 nan 0.000 0.477 844 K N -0.354 120.111 120.400 0.108 0.000 2.380 844 K HA 0.274 4.594 4.320 -0.000 0.000 0.198 844 K C 0.219 176.876 176.600 0.095 0.000 1.070 844 K CA 0.258 56.599 56.287 0.089 0.000 1.040 844 K CB 0.419 32.968 32.500 0.081 0.000 0.903 844 K HN 0.040 nan 8.250 nan 0.000 0.549 845 D N 1.110 121.586 120.400 0.127 0.000 2.441 845 D HA 0.144 4.784 4.640 -0.000 0.000 0.210 845 D C 0.576 176.957 176.300 0.135 0.000 1.102 845 D CA 0.840 54.920 54.000 0.134 0.000 0.840 845 D CB 1.271 42.176 40.800 0.175 0.000 0.990 845 D HN 0.391 nan 8.370 nan 0.000 0.505 846 G N 1.483 110.361 108.800 0.129 0.000 2.757 846 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.638 846 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.638 846 G C 0.068 175.052 174.900 0.140 0.000 1.344 846 G CA -0.286 44.876 45.100 0.104 0.000 0.855 846 G HN 0.285 nan 8.290 nan 0.000 0.537 847 S N -0.322 115.432 115.700 0.090 0.000 2.573 847 S HA 0.274 4.744 4.470 -0.000 0.000 0.277 847 S C 1.305 175.999 174.600 0.157 0.000 1.346 847 S CA 0.853 59.098 58.200 0.074 0.000 1.034 847 S CB 0.588 63.809 63.200 0.036 0.000 0.879 847 S HN 0.909 nan 8.310 nan 0.000 0.528 848 W N 1.251 122.467 121.300 -0.140 0.000 2.355 848 W HA -0.039 4.621 4.660 -0.000 0.000 0.309 848 W C 2.099 178.434 176.519 -0.307 0.000 1.206 848 W CA 0.029 57.039 57.345 -0.559 0.000 1.284 848 W CB -1.731 27.195 29.460 -0.890 0.000 1.145 848 W HN 0.875 nan 8.180 nan 0.000 0.502 849 F N 1.090 121.047 119.950 0.011 0.000 2.095 849 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 849 F C 2.057 177.877 175.800 0.032 0.000 1.104 849 F CA 1.457 59.470 58.000 0.022 0.000 1.232 849 F CB -0.736 38.281 39.000 0.028 0.000 0.987 849 F HN -0.309 nan 8.300 nan 0.000 0.475 850 I N 1.078 121.579 120.570 -0.115 0.000 2.353 850 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 850 I C 2.454 178.496 176.117 -0.125 0.000 1.119 850 I CA 1.549 62.721 61.300 -0.215 0.000 1.417 850 I CB -1.654 36.308 38.000 -0.063 0.000 1.078 850 I HN 0.419 nan 8.210 nan 0.000 0.421 851 Q N 0.079 119.865 119.800 -0.022 0.000 2.230 851 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 851 Q C 2.013 178.035 176.000 0.036 0.000 0.963 851 Q CA 1.635 57.456 55.803 0.031 0.000 0.866 851 Q CB -0.377 28.425 28.738 0.107 0.000 0.931 851 Q HN 0.285 nan 8.270 nan 0.000 0.452 852 S N 1.316 117.028 115.700 0.021 0.000 2.377 852 S HA -0.063 4.407 4.470 -0.000 0.000 0.223 852 S C 1.768 176.359 174.600 -0.016 0.000 1.030 852 S CA 0.798 59.037 58.200 0.064 0.000 0.970 852 S CB -0.249 63.022 63.200 0.118 0.000 0.830 852 S HN 0.334 nan 8.310 nan 0.000 0.473 853 L N 1.802 122.917 121.223 -0.180 0.000 2.042 853 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 853 L C 2.118 178.942 176.870 -0.077 0.000 1.076 853 L CA 1.610 56.324 54.840 -0.211 0.000 0.749 853 L CB -1.077 40.673 42.059 -0.514 0.000 0.893 853 L HN 0.325 nan 8.230 nan 0.000 0.432 854 C N -0.555 118.700 119.300 -0.076 0.000 2.450 854 C HA 0.055 4.514 4.460 -0.000 0.000 0.279 854 C C 2.968 177.958 174.990 -0.001 0.000 1.335 854 C CA 0.435 59.432 59.018 -0.036 0.000 1.749 854 C CB -1.520 26.196 27.740 -0.039 0.000 1.963 854 C HN 0.726 nan 8.230 nan 0.000 0.501 855 A N 0.372 123.204 122.820 0.020 0.000 1.873 855 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 855 A C 2.163 179.782 177.584 0.059 0.000 1.186 855 A CA 1.612 53.671 52.037 0.036 0.000 0.616 855 A CB -0.491 18.545 19.000 0.060 0.000 0.823 855 A HN 0.433 nan 8.150 nan 0.000 0.442 856 M N -0.389 119.278 119.600 0.112 0.000 2.117 856 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 856 M C 2.184 178.614 176.300 0.217 0.000 1.065 856 M CA 1.236 56.671 55.300 0.226 0.000 1.114 856 M CB -1.473 31.257 32.600 0.218 0.000 1.361 856 M HN 0.390 nan 8.290 nan 0.000 0.408 857 L N -0.195 121.111 121.223 0.138 0.000 2.046 857 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 857 L C 2.458 179.358 176.870 0.051 0.000 1.077 857 L CA 1.339 56.252 54.840 0.122 0.000 0.747 857 L CB -0.547 41.540 42.059 0.046 0.000 0.896 857 L HN 0.310 nan 8.230 nan 0.000 0.432 858 K N -0.386 120.016 120.400 0.004 0.000 2.152 858 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 858 K C 2.042 178.590 176.600 -0.086 0.000 1.048 858 K CA 1.479 57.742 56.287 -0.039 0.000 0.933 858 K CB -0.096 32.380 32.500 -0.041 0.000 0.721 858 K HN 0.496 nan 8.250 nan 0.000 0.447 859 Q N -1.179 118.533 119.800 -0.146 0.000 2.297 859 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 859 Q C 0.638 176.333 176.000 -0.508 0.000 0.931 859 Q CA 0.789 56.355 55.803 -0.396 0.000 0.885 859 Q CB 0.379 28.730 28.738 -0.645 0.000 0.991 859 Q HN 0.383 nan 8.270 nan 0.000 0.498 860 Y N -1.046 119.288 120.300 0.057 0.000 2.557 860 Y HA 0.429 4.979 4.550 -0.000 0.000 0.247 860 Y C 1.603 177.580 175.900 0.130 0.000 1.164 860 Y CA -0.157 57.991 58.100 0.081 0.000 1.218 860 Y CB 0.315 38.836 38.460 0.101 0.000 1.210 860 Y HN 0.067 nan 8.280 nan 0.000 0.529 861 A N 0.440 123.399 122.820 0.232 0.000 2.067 861 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 861 A C 1.612 179.340 177.584 0.241 0.000 1.158 861 A CA 1.913 54.136 52.037 0.310 0.000 0.661 861 A CB -0.373 18.736 19.000 0.182 0.000 0.801 861 A HN 0.478 nan 8.150 nan 0.000 0.452 862 D N -1.788 118.606 120.400 -0.010 0.000 2.424 862 D HA 0.139 4.779 4.640 -0.000 0.000 0.220 862 D C 0.860 176.790 176.300 -0.615 0.000 1.150 862 D CA 0.154 53.895 54.000 -0.432 0.000 0.831 862 D CB 0.193 40.823 40.800 -0.284 0.000 0.981 862 D HN 0.465 nan 8.370 nan 0.000 0.500 863 K N -0.483 119.841 120.400 -0.126 0.000 2.703 863 K HA 0.284 4.604 4.320 -0.000 0.000 0.196 863 K C 0.553 177.346 176.600 0.321 0.000 1.457 863 K CA 0.010 56.340 56.287 0.073 0.000 1.115 863 K CB 1.160 33.758 32.500 0.163 0.000 1.661 863 K HN -0.042 nan 8.250 nan 0.000 0.552 864 L N 1.930 123.361 121.223 0.347 0.000 2.344 864 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 864 L C 0.320 177.308 176.870 0.197 0.000 1.035 864 L CA -0.875 54.144 54.840 0.298 0.000 0.807 864 L CB 1.254 43.431 42.059 0.197 0.000 1.237 864 L HN 0.141 nan 8.230 nan 0.000 0.442 865 E N 0.766 120.920 120.200 -0.076 0.000 2.390 865 E HA -0.065 4.285 4.350 -0.000 0.000 0.261 865 E C 0.452 176.912 176.600 -0.234 0.000 1.076 865 E CA -0.085 55.933 56.400 -0.636 0.000 0.905 865 E CB 0.800 30.023 29.700 -0.796 0.000 0.984 865 E HN 0.450 nan 8.360 nan 0.000 0.427 866 F N 3.611 123.305 119.950 -0.427 0.000 2.120 866 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 866 F C 2.011 177.755 175.800 -0.093 0.000 1.095 866 F CA 1.481 59.360 58.000 -0.201 0.000 1.249 866 F CB -0.041 38.797 39.000 -0.270 0.000 0.995 866 F HN 0.474 nan 8.300 nan 0.000 0.480 867 M N -0.969 118.512 119.600 -0.198 0.000 2.229 867 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 867 M C 2.201 178.469 176.300 -0.054 0.000 1.063 867 M CA 1.648 56.835 55.300 -0.189 0.000 1.114 867 M CB -1.610 30.911 32.600 -0.131 0.000 1.387 867 M HN 0.343 nan 8.290 nan 0.000 0.420 868 H N -0.909 118.089 119.070 -0.119 0.000 2.470 868 H HA 0.067 4.623 4.556 -0.000 0.000 0.289 868 H C 2.146 177.402 175.328 -0.120 0.000 1.033 868 H CA 0.515 56.502 56.048 -0.102 0.000 1.331 868 H CB 0.384 30.101 29.762 -0.076 0.000 1.414 868 H HN 0.287 nan 8.280 nan 0.000 0.545 869 I N 0.728 121.306 120.570 0.014 0.000 2.286 869 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 869 I C 1.898 177.984 176.117 -0.053 0.000 1.104 869 I CA 0.951 62.257 61.300 0.011 0.000 1.397 869 I CB -0.043 38.053 38.000 0.160 0.000 1.072 869 I HN 0.267 nan 8.210 nan 0.000 0.417 870 L N 0.025 121.136 121.223 -0.186 0.000 2.362 870 L HA -0.140 4.199 4.340 -0.000 0.000 0.219 870 L C 2.380 179.236 176.870 -0.023 0.000 1.134 870 L CA 1.052 55.809 54.840 -0.138 0.000 0.807 870 L CB -0.729 41.170 42.059 -0.267 0.000 0.927 870 L HN 0.262 nan 8.230 nan 0.000 0.447 871 T N -1.126 113.412 114.554 -0.027 0.000 2.942 871 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 871 T C 2.058 176.754 174.700 -0.008 0.000 1.062 871 T CA 0.602 62.697 62.100 -0.007 0.000 1.139 871 T CB 0.036 68.895 68.868 -0.016 0.000 0.883 871 T HN 0.219 nan 8.240 nan 0.000 0.468 872 R N 0.810 121.293 120.500 -0.028 0.000 2.075 872 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 872 R C 2.473 178.803 176.300 0.049 0.000 1.126 872 R CA 0.801 56.887 56.100 -0.024 0.000 0.963 872 R CB -1.145 29.104 30.300 -0.084 0.000 0.858 872 R HN 0.297 nan 8.270 nan 0.000 0.435 873 V N 2.159 122.116 119.914 0.072 0.000 2.287 873 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 873 V C 1.874 178.066 176.094 0.164 0.000 1.053 873 V CA 1.961 64.336 62.300 0.125 0.000 1.027 873 V CB -0.662 31.239 31.823 0.131 0.000 0.646 873 V HN 0.284 nan 8.190 nan 0.000 0.447 874 N N -0.009 118.771 118.700 0.132 0.000 2.069 874 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 874 N C 1.955 177.525 175.510 0.101 0.000 1.031 874 N CA 1.774 54.895 53.050 0.119 0.000 0.852 874 N CB -0.374 38.155 38.487 0.070 0.000 1.018 874 N HN 0.429 nan 8.380 nan 0.000 0.423 875 R N 1.023 121.565 120.500 0.070 0.000 2.081 875 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 875 R C 2.036 178.387 176.300 0.084 0.000 1.131 875 R CA 1.412 57.545 56.100 0.055 0.000 0.960 875 R CB -0.079 30.234 30.300 0.022 0.000 0.856 875 R HN 0.132 nan 8.270 nan 0.000 0.436 876 K N -0.106 120.363 120.400 0.115 0.000 2.032 876 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 876 K C 1.857 178.621 176.600 0.273 0.000 1.048 876 K CA 1.744 58.126 56.287 0.158 0.000 0.927 876 K CB -0.022 32.588 32.500 0.183 0.000 0.712 876 K HN 0.092 nan 8.250 nan 0.000 0.441 877 V N 1.153 121.246 119.914 0.298 0.000 2.407 877 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 877 V C 2.025 178.304 176.094 0.307 0.000 1.055 877 V CA 1.901 64.416 62.300 0.360 0.000 1.049 877 V CB -0.522 31.471 31.823 0.285 0.000 0.662 877 V HN 0.460 nan 8.190 nan 0.000 0.455 878 A N -0.378 122.555 122.820 0.188 0.000 2.265 878 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 878 A C 1.305 178.929 177.584 0.066 0.000 1.255 878 A CA 0.183 52.292 52.037 0.120 0.000 0.862 878 A CB -0.848 18.196 19.000 0.074 0.000 0.852 878 A HN 0.696 nan 8.150 nan 0.000 0.484 879 E N -0.905 119.204 120.200 -0.151 0.000 2.370 879 E HA -0.217 4.133 4.350 -0.000 0.000 0.216 879 E C -0.677 175.396 176.600 -0.879 0.000 1.278 879 E CA 0.544 56.677 56.400 -0.445 0.000 1.036 879 E CB -0.948 28.448 29.700 -0.506 0.000 1.036 879 E HN 0.728 nan 8.360 nan 0.000 0.736 880 F N -1.780 117.917 119.950 -0.423 0.000 2.650 880 F HA 0.276 4.803 4.527 -0.000 0.000 0.320 880 F C 0.376 175.711 175.800 -0.776 0.000 1.091 880 F CA -1.524 55.953 58.000 -0.872 0.000 0.962 880 F CB 0.921 39.063 39.000 -1.430 0.000 1.363 880 F HN -0.134 nan 8.300 nan 0.000 0.482 881 H N 1.277 120.395 119.070 0.081 0.000 2.972 881 H HA 0.397 4.953 4.556 -0.000 0.000 0.343 881 H C 0.394 175.719 175.328 -0.004 0.000 1.054 881 H CA 0.405 56.469 56.048 0.027 0.000 1.412 881 H CB 0.550 30.329 29.762 0.029 0.000 1.385 881 H HN 0.869 nan 8.280 nan 0.000 0.600 882 A N 3.187 125.484 122.820 -0.872 0.000 2.610 882 A HA -0.188 4.132 4.320 -0.000 0.000 0.299 882 A C -0.158 177.265 177.584 -0.268 0.000 1.487 882 A CA 0.904 52.574 52.037 -0.612 0.000 0.743 882 A CB -1.783 16.850 19.000 -0.612 0.000 1.070 882 A HN 0.544 nan 8.150 nan 0.000 0.439 883 K N 0.273 120.518 120.400 -0.258 0.000 2.118 883 K HA 0.688 5.008 4.320 -0.000 0.000 0.254 883 K C 0.273 176.823 176.600 -0.084 0.000 0.961 883 K CA -0.474 55.749 56.287 -0.106 0.000 0.876 883 K CB 1.148 33.673 32.500 0.042 0.000 1.077 883 K HN 0.405 nan 8.250 nan 0.000 0.440 884 K N 1.250 121.699 120.400 0.081 0.000 2.306 884 K HA 0.387 4.707 4.320 -0.000 0.000 0.236 884 K C -0.715 176.055 176.600 0.283 0.000 1.013 884 K CA -0.699 55.683 56.287 0.159 0.000 0.857 884 K CB 2.089 34.637 32.500 0.081 0.000 1.214 884 K HN 0.584 nan 8.250 nan 0.000 0.449 885 Q N 1.090 121.092 119.800 0.336 0.000 2.377 885 Q HA 0.516 4.856 4.340 -0.000 0.000 0.279 885 Q C -1.800 174.304 176.000 0.173 0.000 1.049 885 Q CA -0.793 55.187 55.803 0.294 0.000 0.825 885 Q CB 1.987 31.004 28.738 0.465 0.000 1.401 885 Q HN 0.461 nan 8.270 nan 0.000 0.404 886 I N 4.146 124.746 120.570 0.050 0.000 2.512 886 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 886 I C -2.761 173.338 176.117 -0.030 0.000 1.069 886 I CA -2.284 59.025 61.300 0.015 0.000 1.056 886 I CB 2.050 40.024 38.000 -0.044 0.000 1.229 886 I HN 0.514 nan 8.210 nan 0.000 0.429 887 P HA 0.214 nan 4.420 nan 0.000 0.273 887 P C -1.328 175.927 177.300 -0.074 0.000 1.250 887 P CA -0.400 62.623 63.100 -0.127 0.000 0.793 887 P CB 0.495 32.156 31.700 -0.064 0.000 1.011 888 C N 2.657 121.915 119.300 -0.070 0.000 2.547 888 C HA 0.499 4.959 4.460 -0.000 0.000 0.327 888 C C -0.507 174.543 174.990 0.099 0.000 1.076 888 C CA -0.654 58.362 59.018 -0.004 0.000 1.390 888 C CB -1.485 26.218 27.740 -0.062 0.000 1.918 888 C HN 0.397 nan 8.230 nan 0.000 0.438 889 I N 6.716 127.336 120.570 0.084 0.000 2.379 889 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 889 I C 0.335 176.536 176.117 0.141 0.000 1.063 889 I CA 0.219 61.591 61.300 0.120 0.000 1.351 889 I CB 0.666 38.703 38.000 0.061 0.000 1.410 889 I HN 0.352 nan 8.210 nan 0.000 0.505 893 M N 4.244 123.964 119.600 0.200 0.000 2.848 893 M HA 0.287 4.767 4.480 -0.000 0.000 0.420 893 M C -0.860 175.528 176.300 0.147 0.000 1.304 893 M CA -0.107 55.300 55.300 0.180 0.000 0.844 893 M CB 0.476 33.226 32.600 0.251 0.000 1.451 893 M HN 0.391 nan 8.290 nan 0.000 0.511 894 L N 0.303 121.594 121.223 0.112 0.000 2.397 894 L HA 0.208 4.548 4.340 -0.000 0.000 0.271 894 L C 1.323 178.221 176.870 0.046 0.000 1.148 894 L CA 0.164 55.044 54.840 0.067 0.000 0.825 894 L CB 1.072 43.162 42.059 0.052 0.000 1.117 894 L HN 0.169 nan 8.230 nan 0.000 0.456 895 T N 1.114 115.685 114.554 0.029 0.000 3.044 895 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 895 T C 0.433 175.139 174.700 0.009 0.000 1.073 895 T CA 0.762 62.875 62.100 0.022 0.000 1.125 895 T CB 0.147 69.026 68.868 0.018 0.000 0.908 895 T HN 0.468 nan 8.240 nan 0.000 0.480 896 K N 0.725 121.124 120.400 -0.001 0.000 2.439 896 K HA 0.509 4.829 4.320 -0.000 0.000 0.260 896 K C -0.985 175.603 176.600 -0.020 0.000 1.032 896 K CA -0.863 55.421 56.287 -0.006 0.000 0.882 896 K CB 1.778 34.273 32.500 -0.009 0.000 1.420 896 K HN -0.012 nan 8.250 nan 0.000 0.455 897 E N 0.925 121.119 120.200 -0.009 0.000 2.354 897 E HA 0.151 4.501 4.350 -0.000 0.000 0.269 897 E C -1.159 175.389 176.600 -0.087 0.000 1.036 897 E CA -0.411 55.961 56.400 -0.048 0.000 0.876 897 E CB 0.671 30.411 29.700 0.067 0.000 1.009 897 E HN 0.151 nan 8.360 nan 0.000 0.416 898 L N 4.438 125.497 121.223 -0.273 0.000 2.325 898 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 898 L C -1.902 174.590 176.870 -0.630 0.000 1.004 898 L CA -0.471 54.160 54.840 -0.349 0.000 0.823 898 L CB 0.507 42.365 42.059 -0.334 0.000 1.236 898 L HN 0.411 nan 8.230 nan 0.000 0.415 899 Y N 4.617 124.687 120.300 -0.383 0.000 2.425 899 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 899 Y C 0.007 175.689 175.900 -0.363 0.000 0.969 899 Y CA -0.539 57.351 58.100 -0.351 0.000 1.052 899 Y CB 1.558 39.720 38.460 -0.497 0.000 1.215 899 Y HN 0.476 nan 8.280 nan 0.000 0.451 900 F N 1.655 121.745 119.950 0.233 0.000 2.731 900 F HA 0.117 4.644 4.527 -0.000 0.000 0.304 900 F C -0.148 175.807 175.800 0.258 0.000 1.133 900 F CA -0.698 57.401 58.000 0.165 0.000 1.380 900 F CB -0.695 38.378 39.000 0.122 0.000 1.079 900 F HN 0.424 nan 8.300 nan 0.000 0.550 901 Y N 0.000 120.423 120.300 0.204 0.000 2.660 901 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 901 Y CA 0.000 58.176 58.100 0.127 0.000 1.940 901 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 901 Y HN 0.000 nan 8.280 nan 0.000 0.758