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 2rb8_1_A DATA FIRST_RESID 801 DATA SEQUENCE MRLDAPSQIE VKDVTDTTAL ITWMPPSQPV DGFELTYGIK DVPGDRTTID DATA SEQUENCE LTEDENQYSI GNLKPDTEYE VSLISRRGDM SSNPAKETFT TGL 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 801 M HA 0.000 nan 4.480 nan 0.000 0.227 801 M C 0.000 176.301 176.300 0.002 0.000 1.140 801 M CA 0.000 55.301 55.300 0.001 0.000 0.988 801 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 802 R N 2.457 122.961 120.500 0.006 0.000 2.707 802 R HA 0.618 4.959 4.340 0.002 0.000 0.270 802 R C -0.940 175.364 176.300 0.008 0.000 1.083 802 R CA -0.744 55.361 56.100 0.008 0.000 1.182 802 R CB 0.632 30.940 30.300 0.013 0.000 1.084 802 R HN 0.544 nan 8.270 nan 0.000 0.528 803 L N 1.995 123.224 121.223 0.009 0.000 2.481 803 L HA 0.332 4.673 4.340 0.002 0.000 0.255 803 L C -1.529 175.353 176.870 0.019 0.000 1.192 803 L CA -0.417 54.428 54.840 0.008 0.000 0.924 803 L CB 0.934 42.990 42.059 -0.004 0.000 1.179 803 L HN 0.609 nan 8.230 nan 0.000 0.491 804 D N 2.038 122.458 120.400 0.033 0.000 2.344 804 D HA 0.525 5.166 4.640 0.002 0.000 0.244 804 D C 0.222 176.557 176.300 0.059 0.000 1.134 804 D CA 0.133 54.158 54.000 0.042 0.000 0.930 804 D CB 1.686 42.514 40.800 0.048 0.000 1.175 804 D HN 0.578 nan 8.370 nan 0.000 0.437 805 A N 1.635 124.486 122.820 0.051 0.000 2.287 805 A HA 0.534 4.855 4.320 0.002 0.000 0.273 805 A C -2.206 175.425 177.584 0.078 0.000 1.091 805 A CA -0.968 51.102 52.037 0.055 0.000 0.817 805 A CB -0.119 18.896 19.000 0.024 0.000 1.069 805 A HN 0.321 nan 8.150 nan 0.000 0.492 806 P HA 0.266 nan 4.420 nan 0.000 0.274 806 P C -0.243 177.096 177.300 0.065 0.000 1.260 806 P CA -0.018 63.130 63.100 0.080 0.000 0.793 806 P CB 0.705 32.342 31.700 -0.105 0.000 1.048 807 S N -1.139 114.619 115.700 0.098 0.000 2.697 807 S HA 0.391 4.862 4.470 0.002 0.000 0.289 807 S C -0.990 173.663 174.600 0.089 0.000 1.149 807 S CA -0.651 57.594 58.200 0.075 0.000 0.850 807 S CB 1.267 64.504 63.200 0.063 0.000 1.151 807 S HN 0.370 nan 8.310 nan 0.000 0.491 808 Q N -0.072 119.767 119.800 0.066 0.000 2.460 808 Q HA -0.132 4.209 4.340 0.002 0.000 0.311 808 Q C -0.727 175.323 176.000 0.083 0.000 1.396 808 Q CA 0.656 56.494 55.803 0.060 0.000 0.838 808 Q CB -2.064 26.701 28.738 0.045 0.000 1.140 808 Q HN 0.778 nan 8.270 nan 0.000 0.415 809 I N 1.233 121.857 120.570 0.089 0.000 2.505 809 I HA 0.019 4.190 4.170 0.002 0.000 0.287 809 I C 0.975 177.137 176.117 0.076 0.000 1.104 809 I CA 0.696 62.064 61.300 0.114 0.000 1.387 809 I CB 0.457 38.509 38.000 0.085 0.000 1.404 809 I HN 0.097 nan 8.210 nan 0.000 0.528 810 E N 5.045 125.284 120.200 0.064 0.000 2.256 810 E HA 0.539 4.890 4.350 0.002 0.000 0.267 810 E C -1.310 175.269 176.600 -0.034 0.000 0.892 810 E CA -0.839 55.568 56.400 0.011 0.000 0.775 810 E CB 3.037 32.731 29.700 -0.010 0.000 1.207 810 E HN 0.238 nan 8.360 nan 0.000 0.420 811 V N 3.089 122.951 119.914 -0.088 0.000 2.378 811 V HA 0.347 4.468 4.120 0.002 0.000 0.288 811 V C -0.297 175.682 176.094 -0.192 0.000 1.016 811 V CA -0.630 61.530 62.300 -0.232 0.000 0.840 811 V CB 1.063 32.647 31.823 -0.397 0.000 0.994 811 V HN 0.570 nan 8.190 nan 0.000 0.431 812 K N 1.916 122.199 120.400 -0.195 0.000 2.346 812 K HA 0.552 4.873 4.320 0.002 0.000 0.238 812 K C -0.548 175.960 176.600 -0.153 0.000 1.039 812 K CA -1.079 55.123 56.287 -0.142 0.000 0.861 812 K CB 1.058 33.490 32.500 -0.113 0.000 1.278 812 K HN 0.516 nan 8.250 nan 0.000 0.460 813 D N 0.514 120.849 120.400 -0.108 0.000 2.692 813 D HA -0.137 4.504 4.640 0.002 0.000 0.233 813 D C -0.677 175.563 176.300 -0.101 0.000 1.172 813 D CA 0.651 54.594 54.000 -0.094 0.000 0.636 813 D CB -1.406 39.334 40.800 -0.100 0.000 1.028 813 D HN 0.130 nan 8.370 nan 0.000 0.419 814 V N 0.652 120.514 119.914 -0.086 0.000 2.470 814 V HA 0.300 4.422 4.120 0.002 0.000 0.276 814 V C 1.463 177.551 176.094 -0.011 0.000 1.040 814 V CA 0.517 62.783 62.300 -0.056 0.000 1.008 814 V CB 1.253 33.077 31.823 0.002 0.000 0.990 814 V HN 0.449 nan 8.190 nan 0.000 0.477 815 T N 0.726 115.274 114.554 -0.009 0.000 2.797 815 T HA 0.291 4.642 4.350 0.002 0.000 0.267 815 T C 0.931 175.648 174.700 0.029 0.000 0.986 815 T CA 0.041 62.142 62.100 0.002 0.000 0.999 815 T CB 1.116 69.974 68.868 -0.017 0.000 1.508 815 T HN 0.587 nan 8.240 nan 0.000 0.595 816 D N -0.002 120.413 120.400 0.024 0.000 2.277 816 D HA -0.038 4.603 4.640 0.002 0.000 0.208 816 D C 1.646 177.970 176.300 0.039 0.000 0.962 816 D CA 1.548 55.571 54.000 0.039 0.000 0.865 816 D CB -0.562 40.257 40.800 0.032 0.000 0.939 816 D HN 0.743 nan 8.370 nan 0.000 0.510 817 T N -3.246 111.317 114.554 0.016 0.000 3.087 817 T HA 0.214 4.565 4.350 0.002 0.000 0.283 817 T C 0.525 175.205 174.700 -0.034 0.000 0.956 817 T CA 0.150 62.253 62.100 0.004 0.000 0.894 817 T CB 0.140 69.014 68.868 0.011 0.000 1.160 817 T HN 0.251 nan 8.240 nan 0.000 0.532 818 T N -0.785 113.742 114.554 -0.044 0.000 2.883 818 T HA 0.861 5.212 4.350 0.002 0.000 0.296 818 T C -1.253 173.382 174.700 -0.108 0.000 1.117 818 T CA -0.522 61.524 62.100 -0.091 0.000 1.006 818 T CB 1.889 70.698 68.868 -0.097 0.000 1.191 818 T HN 0.922 nan 8.240 nan 0.000 0.508 819 A N 0.935 123.644 122.820 -0.185 0.000 2.582 819 A HA 0.661 4.982 4.320 0.002 0.000 0.297 819 A C -1.852 175.557 177.584 -0.292 0.000 1.059 819 A CA -0.819 51.051 52.037 -0.278 0.000 0.705 819 A CB 1.455 20.159 19.000 -0.493 0.000 1.279 819 A HN 1.186 nan 8.150 nan 0.000 0.404 820 L N 2.664 123.727 121.223 -0.268 0.000 2.282 820 L HA 0.739 5.080 4.340 0.002 0.000 0.288 820 L C -0.857 175.896 176.870 -0.194 0.000 1.033 820 L CA -0.244 54.468 54.840 -0.214 0.000 0.807 820 L CB 0.625 42.578 42.059 -0.176 0.000 1.209 820 L HN 0.545 nan 8.230 nan 0.000 0.423 821 I N 4.629 125.143 120.570 -0.092 0.000 2.354 821 I HA 0.463 4.634 4.170 0.002 0.000 0.292 821 I C 0.138 176.315 176.117 0.099 0.000 0.989 821 I CA -0.391 60.927 61.300 0.030 0.000 1.188 821 I CB 1.709 39.807 38.000 0.164 0.000 1.342 821 I HN 0.715 nan 8.210 nan 0.000 0.457 822 T N 1.693 116.287 114.554 0.068 0.000 2.916 822 T HA 0.801 5.152 4.350 0.002 0.000 0.292 822 T C -1.151 173.633 174.700 0.140 0.000 1.064 822 T CA -0.710 61.328 62.100 -0.103 0.000 1.011 822 T CB 2.066 70.828 68.868 -0.176 0.000 1.152 822 T HN 0.752 nan 8.240 nan 0.000 0.510 823 W N -0.060 121.164 121.300 -0.127 0.000 3.059 823 W HA 0.707 5.368 4.660 0.001 0.000 0.329 823 W C -2.031 174.407 176.519 -0.136 0.000 1.246 823 W CA -1.293 55.969 57.345 -0.137 0.000 1.190 823 W CB 1.079 30.422 29.460 -0.195 0.000 1.423 823 W HN 0.531 nan 8.180 nan 0.000 0.571 824 M N 4.333 124.027 119.600 0.157 0.000 2.180 824 M HA 0.350 4.831 4.480 0.002 0.000 0.350 824 M C -2.104 174.319 176.300 0.205 0.000 1.125 824 M CA -2.715 52.636 55.300 0.085 0.000 1.031 824 M CB 0.747 33.384 32.600 0.063 0.000 1.623 824 M HN 0.214 nan 8.290 nan 0.000 0.451 825 P HA 0.266 nan 4.420 nan 0.000 0.272 825 P C -2.663 174.789 177.300 0.253 0.000 1.240 825 P CA -0.879 62.429 63.100 0.347 0.000 0.791 825 P CB -0.550 31.397 31.700 0.412 0.000 0.978 826 P HA 0.082 nan 4.420 nan 0.000 0.275 826 P C 0.843 178.216 177.300 0.122 0.000 1.270 826 P CA -0.041 63.157 63.100 0.164 0.000 0.791 826 P CB 0.132 31.923 31.700 0.150 0.000 1.089 827 S N -1.350 114.399 115.700 0.082 0.000 2.605 827 S HA 0.069 4.541 4.470 0.002 0.000 0.217 827 S C 0.084 174.713 174.600 0.049 0.000 0.958 827 S CA 0.142 58.379 58.200 0.061 0.000 0.919 827 S CB -0.549 62.679 63.200 0.046 0.000 0.780 827 S HN 0.329 nan 8.310 nan 0.000 0.507 828 Q N 1.796 121.626 119.800 0.050 0.000 2.416 828 Q HA 0.562 4.903 4.340 0.002 0.000 0.279 828 Q C -2.674 173.342 176.000 0.026 0.000 1.101 828 Q CA -2.167 53.655 55.803 0.031 0.000 0.830 828 Q CB 0.589 29.340 28.738 0.021 0.000 1.402 828 Q HN 0.093 nan 8.270 nan 0.000 0.445 829 P HA 0.240 nan 4.420 nan 0.000 0.275 829 P C -1.013 176.263 177.300 -0.039 0.000 1.228 829 P CA -0.320 62.776 63.100 -0.007 0.000 0.786 829 P CB 0.839 32.535 31.700 -0.008 0.000 0.927 830 V N -1.778 118.086 119.914 -0.083 0.000 3.114 830 V HA 0.400 4.521 4.120 0.002 0.000 0.308 830 V C 0.304 176.291 176.094 -0.179 0.000 1.168 830 V CA -0.663 61.542 62.300 -0.158 0.000 1.015 830 V CB 2.159 33.810 31.823 -0.286 0.000 1.050 830 V HN 0.329 nan 8.190 nan 0.000 0.433 831 D N 1.135 121.427 120.400 -0.180 0.000 2.348 831 D HA 0.431 5.072 4.640 0.002 0.000 0.211 831 D C 0.819 177.006 176.300 -0.188 0.000 0.998 831 D CA 1.806 55.722 54.000 -0.140 0.000 0.873 831 D CB 1.116 41.858 40.800 -0.096 0.000 0.925 831 D HN 1.224 nan 8.370 nan 0.000 0.524 832 G N -0.657 107.923 108.800 -0.366 0.000 2.351 832 G HA2 0.329 4.290 3.960 0.002 0.000 0.279 832 G HA3 0.329 4.290 3.960 0.002 0.000 0.279 832 G C -1.752 172.689 174.900 -0.765 0.000 1.297 832 G CA -0.995 43.838 45.100 -0.444 0.000 0.886 832 G HN 0.032 nan 8.290 nan 0.000 0.493 833 F N -0.242 119.712 119.950 0.008 0.000 2.629 833 F HA 0.744 5.271 4.527 0.001 0.000 0.316 833 F C -0.098 175.639 175.800 -0.105 0.000 1.081 833 F CA -0.747 57.208 58.000 -0.075 0.000 0.954 833 F CB 2.618 41.532 39.000 -0.143 0.000 1.337 833 F HN 0.362 nan 8.300 nan 0.000 0.474 834 E N 1.949 122.180 120.200 0.052 0.000 2.244 834 E HA 0.398 4.750 4.350 0.002 0.000 0.260 834 E C -1.577 174.972 176.600 -0.085 0.000 0.884 834 E CA -0.590 55.796 56.400 -0.024 0.000 0.777 834 E CB 2.639 32.325 29.700 -0.023 0.000 1.197 834 E HN 0.498 nan 8.360 nan 0.000 0.416 835 L N 3.170 124.329 121.223 -0.107 0.000 2.287 835 L HA 0.493 4.834 4.340 0.002 0.000 0.287 835 L C -0.931 175.960 176.870 0.034 0.000 1.022 835 L CA -0.108 54.670 54.840 -0.104 0.000 0.814 835 L CB 1.202 43.170 42.059 -0.152 0.000 1.217 835 L HN 0.403 nan 8.230 nan 0.000 0.420 836 T N 4.476 119.066 114.554 0.061 0.000 2.824 836 T HA 0.553 4.904 4.350 0.002 0.000 0.280 836 T C -1.195 173.635 174.700 0.217 0.000 0.995 836 T CA -0.164 61.994 62.100 0.096 0.000 1.009 836 T CB 0.990 69.874 68.868 0.025 0.000 0.955 836 T HN 0.543 nan 8.240 nan 0.000 0.452 837 Y N -0.076 120.281 120.300 0.096 0.000 2.562 837 Y HA 0.868 5.419 4.550 0.002 0.000 0.345 837 Y C -0.338 175.675 175.900 0.189 0.000 1.045 837 Y CA -1.219 56.985 58.100 0.173 0.000 1.028 837 Y CB 1.382 39.978 38.460 0.227 0.000 1.297 837 Y HN 0.961 nan 8.280 nan 0.000 0.463 838 G N 1.577 110.541 108.800 0.273 0.000 2.338 838 G HA2 0.356 4.317 3.960 0.002 0.000 0.295 838 G HA3 0.356 4.317 3.960 0.002 0.000 0.295 838 G C -1.872 172.975 174.900 -0.089 0.000 1.461 838 G CA -1.203 43.956 45.100 0.099 0.000 0.817 838 G HN 0.897 nan 8.290 nan 0.000 0.556 839 I N 1.675 122.012 120.570 -0.388 0.000 2.664 839 I HA -0.029 4.142 4.170 0.002 0.000 0.284 839 I C 1.984 177.914 176.117 -0.312 0.000 1.154 839 I CA 0.118 61.040 61.300 -0.630 0.000 1.402 839 I CB 1.115 38.826 38.000 -0.483 0.000 1.395 839 I HN 0.785 nan 8.210 nan 0.000 0.545 840 K N 4.718 124.950 120.400 -0.281 0.000 2.052 840 K HA -0.232 4.089 4.320 0.002 0.000 0.215 840 K C 0.967 177.498 176.600 -0.116 0.000 1.053 840 K CA 2.019 58.218 56.287 -0.146 0.000 0.934 840 K CB 0.096 32.523 32.500 -0.121 0.000 0.717 840 K HN 0.633 nan 8.250 nan 0.000 0.450 841 D N 0.092 120.416 120.400 -0.128 0.000 2.336 841 D HA 0.003 4.644 4.640 0.002 0.000 0.229 841 D C -0.482 175.765 176.300 -0.088 0.000 1.061 841 D CA 0.384 54.328 54.000 -0.093 0.000 0.875 841 D CB 0.538 41.288 40.800 -0.084 0.000 0.904 841 D HN -0.042 nan 8.370 nan 0.000 0.525 842 V N 3.080 122.930 119.914 -0.106 0.000 2.276 842 V HA 0.104 4.225 4.120 0.002 0.000 0.268 842 V C -1.422 174.624 176.094 -0.079 0.000 1.032 842 V CA -1.134 61.112 62.300 -0.090 0.000 0.810 842 V CB 1.907 33.667 31.823 -0.106 0.000 1.060 842 V HN -0.091 nan 8.190 nan 0.000 0.446 843 P HA -0.132 nan 4.420 nan 0.000 0.220 843 P C 1.476 178.746 177.300 -0.050 0.000 1.144 843 P CA 1.480 64.550 63.100 -0.050 0.000 0.800 843 P CB 0.403 32.080 31.700 -0.039 0.000 0.772 844 G N -0.320 108.450 108.800 -0.050 0.000 2.572 844 G HA2 -0.136 3.825 3.960 0.002 0.000 0.216 844 G HA3 -0.136 3.825 3.960 0.002 0.000 0.216 844 G C 0.352 175.219 174.900 -0.056 0.000 1.133 844 G CA 0.122 45.194 45.100 -0.046 0.000 0.791 844 G HN 0.267 nan 8.290 nan 0.000 0.538 845 D N 0.645 121.004 120.400 -0.069 0.000 2.494 845 D HA 0.262 4.903 4.640 0.002 0.000 0.217 845 D C -0.126 176.110 176.300 -0.107 0.000 1.153 845 D CA -0.415 53.535 54.000 -0.082 0.000 0.954 845 D CB 0.058 40.808 40.800 -0.084 0.000 1.034 845 D HN -0.137 nan 8.370 nan 0.000 0.518 846 R N 2.395 122.823 120.500 -0.121 0.000 2.514 846 R HA 0.426 4.768 4.340 0.002 0.000 0.296 846 R C -0.929 175.254 176.300 -0.195 0.000 1.012 846 R CA -0.627 55.383 56.100 -0.150 0.000 0.897 846 R CB 1.754 32.001 30.300 -0.087 0.000 1.184 846 R HN 0.221 nan 8.270 nan 0.000 0.440 847 T N 1.675 116.018 114.554 -0.350 0.000 2.807 847 T HA 0.431 4.783 4.350 0.002 0.000 0.279 847 T C -0.294 174.311 174.700 -0.157 0.000 0.993 847 T CA -0.331 61.587 62.100 -0.303 0.000 0.970 847 T CB 1.750 70.322 68.868 -0.494 0.000 0.950 847 T HN 0.278 nan 8.240 nan 0.000 0.441 848 T N 4.512 119.038 114.554 -0.047 0.000 2.770 848 T HA 0.488 4.839 4.350 0.002 0.000 0.283 848 T C -0.067 174.639 174.700 0.011 0.000 0.988 848 T CA -0.647 61.452 62.100 -0.002 0.000 0.957 848 T CB 0.404 69.261 68.868 -0.018 0.000 0.930 848 T HN 0.344 nan 8.240 nan 0.000 0.443 849 I N 3.058 123.629 120.570 0.002 0.000 2.359 849 I HA 0.303 4.474 4.170 0.002 0.000 0.294 849 I C 0.466 176.520 176.117 -0.105 0.000 0.987 849 I CA -0.656 60.587 61.300 -0.094 0.000 1.225 849 I CB 1.473 39.281 38.000 -0.319 0.000 1.366 849 I HN 0.642 nan 8.210 nan 0.000 0.466 850 D N 7.099 127.453 120.400 -0.077 0.000 2.249 850 D HA 0.357 4.998 4.640 0.002 0.000 0.246 850 D C -1.230 175.062 176.300 -0.012 0.000 1.114 850 D CA -0.295 53.687 54.000 -0.031 0.000 0.854 850 D CB 1.359 42.153 40.800 -0.010 0.000 1.132 850 D HN 0.138 nan 8.370 nan 0.000 0.461 851 L N 2.776 124.036 121.223 0.061 0.000 2.370 851 L HA 0.319 4.660 4.340 0.002 0.000 0.266 851 L C 1.015 177.994 176.870 0.182 0.000 1.002 851 L CA -0.732 54.208 54.840 0.167 0.000 0.818 851 L CB 1.385 43.649 42.059 0.342 0.000 1.325 851 L HN 0.479 nan 8.230 nan 0.000 0.418 852 T N -2.281 112.379 114.554 0.177 0.000 2.816 852 T HA 0.204 4.556 4.350 0.002 0.000 0.282 852 T C 1.105 175.913 174.700 0.181 0.000 0.993 852 T CA -0.318 61.851 62.100 0.115 0.000 0.994 852 T CB 0.950 69.871 68.868 0.089 0.000 1.025 852 T HN 0.730 nan 8.240 nan 0.000 0.529 853 E N 0.335 120.567 120.200 0.053 0.000 2.204 853 E HA -0.182 4.169 4.350 0.002 0.000 0.195 853 E C 1.001 177.770 176.600 0.281 0.000 0.990 853 E CA 1.337 57.775 56.400 0.064 0.000 0.821 853 E CB -0.400 29.264 29.700 -0.061 0.000 0.750 853 E HN 0.814 nan 8.360 nan 0.000 0.477 854 D N 0.773 121.284 120.400 0.186 0.000 2.349 854 D HA -0.047 4.594 4.640 0.002 0.000 0.224 854 D C -0.087 176.296 176.300 0.139 0.000 1.029 854 D CA 0.138 54.224 54.000 0.144 0.000 0.879 854 D CB -0.159 40.688 40.800 0.079 0.000 0.906 854 D HN 0.242 nan 8.370 nan 0.000 0.528 855 E N 0.137 120.477 120.200 0.233 0.000 2.167 855 E HA 0.257 4.608 4.350 0.002 0.000 0.284 855 E C -0.218 176.395 176.600 0.021 0.000 1.016 855 E CA -0.347 56.144 56.400 0.153 0.000 0.817 855 E CB 0.729 30.586 29.700 0.261 0.000 1.080 855 E HN 0.031 nan 8.360 nan 0.000 0.397 856 N N 3.063 121.501 118.700 -0.436 0.000 2.291 856 N HA 0.039 4.780 4.740 0.002 0.000 0.244 856 N C -1.034 173.365 175.510 -1.852 0.000 1.216 856 N CA -0.010 52.297 53.050 -1.240 0.000 0.879 856 N CB 0.650 38.702 38.487 -0.725 0.000 1.167 856 N HN 0.537 nan 8.380 nan 0.000 0.515 857 Q N -1.252 117.763 119.800 -1.308 0.000 2.578 857 Q HA 0.418 4.759 4.340 0.002 0.000 0.284 857 Q C -1.981 173.944 176.000 -0.124 0.000 0.960 857 Q CA -0.961 54.355 55.803 -0.812 0.000 0.809 857 Q CB 1.950 30.423 28.738 -0.442 0.000 1.462 857 Q HN -0.006 nan 8.270 nan 0.000 0.392 858 Y N 0.175 120.449 120.300 -0.044 0.000 2.436 858 Y HA 0.491 5.042 4.550 0.002 0.000 0.327 858 Y C -1.635 174.246 175.900 -0.032 0.000 1.138 858 Y CA -0.484 57.643 58.100 0.045 0.000 1.042 858 Y CB 2.688 41.264 38.460 0.193 0.000 1.302 858 Y HN 0.796 nan 8.280 nan 0.000 0.439 859 S N 6.751 122.040 115.700 -0.686 0.000 2.422 859 S HA 0.612 5.083 4.470 0.002 0.000 0.298 859 S C -0.682 173.522 174.600 -0.659 0.000 1.118 859 S CA -0.473 57.413 58.200 -0.523 0.000 1.083 859 S CB -0.289 62.677 63.200 -0.390 0.000 0.971 859 S HN 0.535 nan 8.310 nan 0.000 0.478 860 I N 4.626 124.951 120.570 -0.408 0.000 2.396 860 I HA 0.502 4.673 4.170 0.002 0.000 0.292 860 I C 1.032 176.989 176.117 -0.266 0.000 0.999 860 I CA -0.400 60.675 61.300 -0.375 0.000 1.310 860 I CB 1.497 39.171 38.000 -0.544 0.000 1.404 860 I HN 0.721 nan 8.210 nan 0.000 0.496 861 G N 3.051 111.749 108.800 -0.169 0.000 2.788 861 G HA2 0.246 4.208 3.960 0.002 0.000 0.293 861 G HA3 0.246 4.208 3.960 0.002 0.000 0.293 861 G C -0.169 174.729 174.900 -0.003 0.000 1.305 861 G CA -0.734 44.315 45.100 -0.085 0.000 1.005 861 G HN 0.837 nan 8.290 nan 0.000 0.496 862 N N -1.216 117.493 118.700 0.014 0.000 2.738 862 N HA -0.158 4.584 4.740 0.002 0.000 0.249 862 N C -0.370 175.193 175.510 0.089 0.000 1.047 862 N CA -0.193 52.892 53.050 0.058 0.000 0.707 862 N CB -0.821 37.717 38.487 0.085 0.000 0.937 862 N HN 0.386 nan 8.380 nan 0.000 0.545 863 L N 0.631 121.877 121.223 0.038 0.000 2.387 863 L HA 0.404 4.745 4.340 0.002 0.000 0.266 863 L C 0.688 177.635 176.870 0.129 0.000 1.059 863 L CA -0.708 54.152 54.840 0.033 0.000 0.801 863 L CB 0.979 42.898 42.059 -0.234 0.000 1.223 863 L HN 0.056 nan 8.230 nan 0.000 0.456 864 K N 1.735 122.305 120.400 0.283 0.000 2.276 864 K HA 0.303 4.624 4.320 0.002 0.000 0.283 864 K C -2.379 174.331 176.600 0.184 0.000 1.044 864 K CA -1.648 54.769 56.287 0.216 0.000 0.944 864 K CB 0.719 33.344 32.500 0.208 0.000 1.012 864 K HN 0.196 nan 8.250 nan 0.000 0.472 865 P HA -0.088 nan 4.420 nan 0.000 0.269 865 P C -0.627 176.724 177.300 0.086 0.000 1.215 865 P CA 0.223 63.376 63.100 0.087 0.000 0.780 865 P CB 0.341 32.075 31.700 0.058 0.000 0.898 866 D N 0.030 120.476 120.400 0.077 0.000 2.755 866 D HA -0.166 4.475 4.640 0.002 0.000 0.227 866 D C -1.044 175.288 176.300 0.053 0.000 1.211 866 D CA 1.241 55.277 54.000 0.060 0.000 0.663 866 D CB -1.256 39.567 40.800 0.039 0.000 0.983 866 D HN 0.201 nan 8.370 nan 0.000 0.407 867 T N 1.014 115.618 114.554 0.083 0.000 2.912 867 T HA 0.319 4.670 4.350 0.002 0.000 0.299 867 T C -0.549 174.153 174.700 0.004 0.000 1.052 867 T CA -0.827 61.291 62.100 0.030 0.000 0.996 867 T CB 1.848 70.742 68.868 0.044 0.000 1.070 867 T HN 0.205 nan 8.240 nan 0.000 0.465 868 E N 2.067 122.195 120.200 -0.120 0.000 2.194 868 E HA 0.337 4.688 4.350 0.002 0.000 0.284 868 E C -1.219 175.186 176.600 -0.325 0.000 1.035 868 E CA -0.338 55.963 56.400 -0.164 0.000 0.836 868 E CB 0.479 30.110 29.700 -0.116 0.000 1.070 868 E HN 0.495 nan 8.360 nan 0.000 0.401 869 Y N 2.228 122.230 120.300 -0.497 0.000 2.528 869 Y HA 0.330 4.881 4.550 0.002 0.000 0.335 869 Y C 0.029 175.758 175.900 -0.285 0.000 1.093 869 Y CA -0.790 57.041 58.100 -0.448 0.000 1.134 869 Y CB 1.813 39.837 38.460 -0.727 0.000 1.253 869 Y HN 0.522 nan 8.280 nan 0.000 0.478 870 E N 1.083 121.332 120.200 0.082 0.000 2.234 870 E HA 0.651 5.002 4.350 0.002 0.000 0.266 870 E C -1.995 174.752 176.600 0.244 0.000 0.877 870 E CA -0.629 55.851 56.400 0.134 0.000 0.758 870 E CB 1.619 31.353 29.700 0.057 0.000 1.170 870 E HN 0.429 nan 8.360 nan 0.000 0.415 871 V N 2.569 122.646 119.914 0.271 0.000 2.667 871 V HA 0.553 4.675 4.120 0.002 0.000 0.308 871 V C -0.358 175.814 176.094 0.131 0.000 1.048 871 V CA -0.642 61.810 62.300 0.254 0.000 0.928 871 V CB 1.812 33.802 31.823 0.279 0.000 1.004 871 V HN 0.632 nan 8.190 nan 0.000 0.444 872 S N 4.025 119.774 115.700 0.081 0.000 2.571 872 S HA 0.742 5.213 4.470 0.002 0.000 0.284 872 S C -1.558 173.006 174.600 -0.060 0.000 1.128 872 S CA -0.517 57.691 58.200 0.013 0.000 0.970 872 S CB 1.111 64.322 63.200 0.017 0.000 1.039 872 S HN 0.507 nan 8.310 nan 0.000 0.485 873 L N 5.289 126.439 121.223 -0.121 0.000 2.365 873 L HA 0.676 5.017 4.340 0.002 0.000 0.273 873 L C -0.881 175.904 176.870 -0.142 0.000 1.000 873 L CA -0.524 54.171 54.840 -0.242 0.000 0.819 873 L CB 1.611 43.380 42.059 -0.482 0.000 1.284 873 L HN 0.751 nan 8.230 nan 0.000 0.418 874 I N 1.486 122.000 120.570 -0.094 0.000 2.647 874 I HA 0.322 4.494 4.170 0.002 0.000 0.295 874 I C 0.055 176.216 176.117 0.073 0.000 1.078 874 I CA -0.433 60.858 61.300 -0.015 0.000 1.048 874 I CB 2.531 40.519 38.000 -0.019 0.000 1.239 874 I HN 0.481 nan 8.210 nan 0.000 0.421 875 S N 5.010 120.762 115.700 0.086 0.000 2.562 875 S HA 0.538 5.009 4.470 0.002 0.000 0.275 875 S C -0.355 174.202 174.600 -0.072 0.000 1.281 875 S CA -0.743 57.486 58.200 0.047 0.000 1.045 875 S CB 0.826 64.067 63.200 0.068 0.000 0.962 875 S HN 0.338 nan 8.310 nan 0.000 0.503 876 R N 2.122 122.511 120.500 -0.184 0.000 2.670 876 R HA 0.524 4.865 4.340 0.002 0.000 0.289 876 R C -0.497 175.720 176.300 -0.138 0.000 0.965 876 R CA -0.654 55.367 56.100 -0.132 0.000 0.899 876 R CB 1.434 31.665 30.300 -0.115 0.000 1.173 876 R HN 0.642 nan 8.270 nan 0.000 0.456 877 R N 0.575 121.023 120.500 -0.086 0.000 2.695 877 R HA 0.235 4.577 4.340 0.002 0.000 0.288 877 R C -0.551 175.720 176.300 -0.048 0.000 1.344 877 R CA 0.093 56.150 56.100 -0.072 0.000 1.005 877 R CB 1.203 31.466 30.300 -0.062 0.000 1.233 877 R HN 0.836 nan 8.270 nan 0.000 0.442 878 G N 4.738 113.512 108.800 -0.045 0.000 2.290 878 G HA2 -0.258 3.704 3.960 0.002 0.000 0.270 878 G HA3 -0.258 3.704 3.960 0.002 0.000 0.270 878 G C 0.271 175.155 174.900 -0.027 0.000 0.891 878 G CA 0.828 45.909 45.100 -0.032 0.000 1.321 878 G HN 0.985 nan 8.290 nan 0.000 0.425 879 D N -1.667 118.717 120.400 -0.027 0.000 2.837 879 D HA -0.208 4.434 4.640 0.002 0.000 0.195 879 D C 0.993 177.279 176.300 -0.022 0.000 1.033 879 D CA 1.994 55.981 54.000 -0.022 0.000 1.021 879 D CB -0.936 39.854 40.800 -0.017 0.000 1.101 879 D HN 0.733 nan 8.370 nan 0.000 0.431 880 M N 0.347 119.932 119.600 -0.026 0.000 2.404 880 M HA 0.398 4.880 4.480 0.002 0.000 0.338 880 M C -0.047 176.236 176.300 -0.029 0.000 1.150 880 M CA -0.160 55.126 55.300 -0.024 0.000 1.016 880 M CB 2.320 34.907 32.600 -0.022 0.000 1.672 880 M HN -0.269 nan 8.290 nan 0.000 0.448 881 S N 0.500 116.187 115.700 -0.022 0.000 2.548 881 S HA 0.582 5.053 4.470 0.002 0.000 0.286 881 S C -0.440 174.152 174.600 -0.013 0.000 1.098 881 S CA -1.017 57.170 58.200 -0.022 0.000 0.930 881 S CB 1.972 65.160 63.200 -0.020 0.000 1.070 881 S HN 0.794 nan 8.310 nan 0.000 0.480 882 S N 1.977 117.673 115.700 -0.008 0.000 2.655 882 S HA 0.369 4.840 4.470 0.002 0.000 0.265 882 S C 0.020 174.620 174.600 0.000 0.000 1.240 882 S CA -0.802 57.399 58.200 0.002 0.000 0.986 882 S CB 0.085 63.295 63.200 0.017 0.000 0.985 882 S HN 0.693 nan 8.310 nan 0.000 0.562 883 N N 2.155 120.857 118.700 0.003 0.000 2.415 883 N HA 0.241 4.982 4.740 0.002 0.000 0.248 883 N C -2.450 173.058 175.510 -0.002 0.000 1.271 883 N CA -0.830 52.220 53.050 0.001 0.000 0.913 883 N CB 0.251 38.740 38.487 0.004 0.000 1.129 883 N HN 0.548 nan 8.380 nan 0.000 0.444 884 P HA 0.195 nan 4.420 nan 0.000 0.282 884 P C -1.566 175.728 177.300 -0.010 0.000 1.249 884 P CA -0.382 62.710 63.100 -0.014 0.000 0.806 884 P CB 0.999 32.691 31.700 -0.012 0.000 0.984 885 A N 3.311 126.117 122.820 -0.024 0.000 2.288 885 A HA 0.564 4.885 4.320 0.002 0.000 0.320 885 A C -0.072 177.507 177.584 -0.008 0.000 1.217 885 A CA -0.525 51.505 52.037 -0.013 0.000 0.840 885 A CB 0.683 19.669 19.000 -0.023 0.000 1.179 885 A HN 0.445 nan 8.150 nan 0.000 0.504 886 K N 0.817 121.227 120.400 0.016 0.000 2.340 886 K HA 0.694 5.015 4.320 0.002 0.000 0.244 886 K C -1.046 175.591 176.600 0.061 0.000 0.973 886 K CA -0.641 55.669 56.287 0.038 0.000 0.828 886 K CB 2.110 34.633 32.500 0.038 0.000 1.226 886 K HN 0.709 nan 8.250 nan 0.000 0.437 887 E N 0.104 120.362 120.200 0.097 0.000 2.392 887 E HA 0.355 4.706 4.350 0.002 0.000 0.279 887 E C -1.779 174.933 176.600 0.188 0.000 0.964 887 E CA -0.466 56.011 56.400 0.128 0.000 0.777 887 E CB 2.163 31.941 29.700 0.130 0.000 1.249 887 E HN 0.436 nan 8.360 nan 0.000 0.449 888 T N 3.006 117.671 114.554 0.186 0.000 2.863 888 T HA 0.782 5.134 4.350 0.002 0.000 0.285 888 T C -1.130 173.742 174.700 0.286 0.000 1.009 888 T CA -0.519 61.693 62.100 0.186 0.000 0.989 888 T CB 0.305 69.223 68.868 0.084 0.000 1.004 888 T HN 0.406 nan 8.240 nan 0.000 0.455 889 F N -1.040 118.972 119.950 0.103 0.000 2.686 889 F HA 0.792 5.320 4.527 0.002 0.000 0.311 889 F C -1.055 174.820 175.800 0.126 0.000 1.128 889 F CA -0.996 57.058 58.000 0.090 0.000 0.946 889 F CB 1.068 40.109 39.000 0.069 0.000 1.336 889 F HN 0.367 nan 8.300 nan 0.000 0.457 890 T N 1.309 115.956 114.554 0.156 0.000 2.809 890 T HA 0.491 4.842 4.350 0.002 0.000 0.284 890 T C -0.258 174.557 174.700 0.192 0.000 0.992 890 T CA -0.582 61.559 62.100 0.067 0.000 0.957 890 T CB 1.231 70.135 68.868 0.060 0.000 0.942 890 T HN 0.931 nan 8.240 nan 0.000 0.439 891 T N 0.943 115.597 114.554 0.168 0.000 2.855 891 T HA 0.484 4.835 4.350 0.002 0.000 0.314 891 T C 0.720 175.492 174.700 0.120 0.000 1.077 891 T CA -0.806 61.405 62.100 0.186 0.000 1.095 891 T CB 0.628 69.586 68.868 0.150 0.000 0.987 891 T HN 0.668 nan 8.240 nan 0.000 0.546 892 G N 2.112 110.968 108.800 0.093 0.000 2.422 892 G HA2 0.539 4.500 3.960 0.002 0.000 0.317 892 G HA3 0.539 4.500 3.960 0.002 0.000 0.317 892 G C 0.152 175.080 174.900 0.047 0.000 1.210 892 G CA -1.142 43.996 45.100 0.064 0.000 0.930 892 G HN 0.973 nan 8.290 nan 0.000 0.468 893 L N 0.000 121.248 121.223 0.042 0.000 2.949 893 L HA 0.000 4.341 4.340 0.002 0.000 0.249 893 L CA 0.000 54.859 54.840 0.033 0.000 0.813 893 L CB 0.000 42.074 42.059 0.025 0.000 0.961 893 L HN 0.000 nan 8.230 nan 0.000 0.502