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 2do7_1_A DATA FIRST_RESID 801 DATA SEQUENCE GSSGSSGIQM KETVEEQAST TERVFQDRQY QIDAAIVRIM KMRKTLSHNL DATA SEQUENCE LVSEVYNQLK FPVKPADLKK RIESLIDRDY MERDKENPNQ YNYIASGPSS DATA SEQUENCE G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 801 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 801 G C 0.000 174.890 174.900 -0.017 0.000 0.946 801 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 802 S N -0.015 115.678 115.700 -0.011 0.000 2.632 802 S HA 0.303 4.764 4.470 -0.016 0.000 0.289 802 S C 0.240 174.835 174.600 -0.008 0.000 1.115 802 S CA -0.543 57.651 58.200 -0.011 0.000 0.889 802 S CB 3.589 66.783 63.200 -0.009 0.000 1.116 802 S HN -0.053 8.252 8.310 -0.008 0.000 0.486 803 S N 1.154 116.849 115.700 -0.008 0.000 2.372 803 S HA -0.149 4.318 4.470 -0.005 0.000 0.227 803 S C -0.024 174.574 174.600 -0.003 0.000 1.044 803 S CA 1.240 59.436 58.200 -0.006 0.000 1.050 803 S CB 0.313 63.509 63.200 -0.005 0.000 0.901 803 S HN 0.261 8.565 8.310 -0.010 0.000 0.447 804 G N -1.051 107.747 108.800 -0.004 0.000 3.355 804 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.686 804 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.686 804 G C -1.107 173.791 174.900 -0.002 0.000 1.097 804 G CA -0.396 44.702 45.100 -0.002 0.000 0.881 804 G HN -0.574 7.712 8.290 -0.005 0.000 0.550 805 S N 0.137 115.836 115.700 -0.002 0.000 3.425 805 S HA -0.471 3.998 4.470 -0.002 0.000 0.377 805 S C -0.697 173.902 174.600 -0.002 0.000 0.989 805 S CA 1.292 59.491 58.200 -0.002 0.000 1.183 805 S CB -0.433 62.766 63.200 -0.001 0.000 0.908 805 S HN 0.387 8.695 8.310 -0.002 0.000 0.472 806 S N -0.114 115.585 115.700 -0.003 0.000 2.638 806 S HA 0.143 4.612 4.470 -0.002 0.000 0.298 806 S C 1.069 175.667 174.600 -0.003 0.000 1.111 806 S CA -0.272 57.926 58.200 -0.003 0.000 1.027 806 S CB 1.316 64.514 63.200 -0.004 0.000 1.064 806 S HN -0.558 7.741 8.310 -0.003 0.009 0.525 807 G N 2.917 111.716 108.800 -0.003 0.000 2.471 807 G HA2 0.046 4.005 3.960 -0.003 0.000 0.211 807 G HA3 0.046 4.005 3.960 -0.002 0.000 0.211 807 G C -0.630 174.268 174.900 -0.003 0.000 1.194 807 G CA 0.148 45.246 45.100 -0.003 0.000 0.816 807 G HN 0.465 8.754 8.290 -0.003 0.000 0.545 808 I N 0.995 121.563 120.570 -0.004 0.000 2.530 808 I HA 0.160 4.327 4.170 -0.004 0.000 0.297 808 I C -1.296 174.818 176.117 -0.005 0.000 1.011 808 I CA -0.846 60.452 61.300 -0.004 0.000 1.107 808 I CB 2.022 40.020 38.000 -0.004 0.000 1.285 808 I HN -0.157 8.051 8.210 -0.003 0.000 0.436 809 Q N 8.283 128.079 119.800 -0.006 0.000 2.454 809 Q HA 0.230 4.565 4.340 -0.007 0.000 0.255 809 Q C -1.283 174.712 176.000 -0.008 0.000 1.034 809 Q CA 0.037 55.836 55.803 -0.008 0.000 0.736 809 Q CB -0.254 28.478 28.738 -0.009 0.000 1.210 809 Q HN 0.202 8.468 8.270 -0.006 0.000 0.500 810 M N 5.474 125.070 119.600 -0.007 0.000 2.362 810 M HA 0.070 4.545 4.480 -0.009 0.000 0.242 810 M C -2.104 174.192 176.300 -0.006 0.000 0.995 810 M CA 0.603 55.899 55.300 -0.007 0.000 0.904 810 M CB 1.355 33.951 32.600 -0.006 0.000 2.202 810 M HN 0.210 8.496 8.290 -0.007 0.000 0.464 811 K N 3.271 123.667 120.400 -0.007 0.000 2.435 811 K HA 0.434 4.751 4.320 -0.005 0.000 0.251 811 K C -1.312 175.284 176.600 -0.006 0.000 0.954 811 K CA -0.293 55.991 56.287 -0.006 0.000 0.820 811 K CB 1.746 34.242 32.500 -0.005 0.000 1.292 811 K HN 0.078 8.323 8.250 -0.009 0.000 0.436 812 E N -0.217 119.980 120.200 -0.005 0.000 2.597 812 E HA 0.152 4.498 4.350 -0.007 0.000 0.310 812 E C -1.578 175.019 176.600 -0.005 0.000 0.970 812 E CA -0.281 56.116 56.400 -0.006 0.000 0.819 812 E CB 0.923 30.619 29.700 -0.006 0.000 1.267 812 E HN 0.041 8.399 8.360 -0.004 0.000 0.411 813 T N 1.869 116.420 114.554 -0.006 0.000 2.903 813 T HA 0.243 4.590 4.350 -0.004 0.000 0.299 813 T C -1.158 173.538 174.700 -0.007 0.000 1.093 813 T CA -0.295 61.802 62.100 -0.005 0.000 1.002 813 T CB 1.917 70.783 68.868 -0.004 0.000 1.127 813 T HN 0.158 8.393 8.240 -0.007 0.000 0.488 814 V N 0.343 120.254 119.914 -0.005 0.000 2.531 814 V HA 0.271 4.386 4.120 -0.008 0.000 0.301 814 V C -0.844 175.247 176.094 -0.004 0.000 1.034 814 V CA -1.396 60.901 62.300 -0.006 0.000 0.865 814 V CB 1.694 33.515 31.823 -0.004 0.000 0.995 814 V HN -0.192 7.996 8.190 -0.004 0.000 0.424 815 E N 6.869 127.066 120.200 -0.005 0.000 2.248 815 E HA 0.248 4.597 4.350 -0.002 0.000 0.267 815 E C -0.780 175.819 176.600 -0.002 0.000 0.877 815 E CA -0.733 55.665 56.400 -0.003 0.000 0.759 815 E CB 1.151 30.849 29.700 -0.003 0.000 1.182 815 E HN 0.321 8.676 8.360 -0.008 0.000 0.418 816 E N 2.622 122.822 120.200 0.000 0.000 2.489 816 E HA 0.174 4.525 4.350 0.002 0.000 0.232 816 E C -0.926 175.676 176.600 0.003 0.000 0.990 816 E CA -0.545 55.856 56.400 0.002 0.000 0.768 816 E CB -0.314 29.387 29.700 0.003 0.000 1.270 816 E HN 0.271 8.632 8.360 0.000 0.000 0.423 817 Q N 3.082 122.884 119.800 0.004 0.000 2.268 817 Q HA 0.136 4.479 4.340 0.005 0.000 0.266 817 Q C -0.355 175.649 176.000 0.007 0.000 1.006 817 Q CA -0.016 55.790 55.803 0.005 0.000 0.824 817 Q CB 1.742 30.482 28.738 0.004 0.000 1.306 817 Q HN -0.064 8.208 8.270 0.003 0.000 0.424 818 A N 5.076 127.900 122.820 0.008 0.000 1.940 818 A HA -0.293 4.034 4.320 0.012 0.000 0.221 818 A C 0.074 177.665 177.584 0.011 0.000 1.190 818 A CA 1.484 53.527 52.037 0.010 0.000 0.647 818 A CB -0.256 18.750 19.000 0.010 0.000 0.821 818 A HN 0.315 8.469 8.150 0.007 0.000 0.457 819 S N -0.976 114.729 115.700 0.010 0.000 2.540 819 S HA -0.153 4.324 4.470 0.012 0.000 0.272 819 S C -0.985 173.623 174.600 0.013 0.000 1.357 819 S CA 1.406 59.612 58.200 0.011 0.000 1.011 819 S CB 0.379 63.584 63.200 0.008 0.000 0.852 819 S HN -0.424 7.882 8.310 0.008 0.008 0.535 820 T N 2.503 117.067 114.554 0.016 0.000 2.812 820 T HA 0.146 4.507 4.350 0.018 0.000 0.282 820 T C -0.295 174.418 174.700 0.021 0.000 0.990 820 T CA -0.598 61.515 62.100 0.021 0.000 0.960 820 T CB 0.899 69.785 68.868 0.031 0.000 0.948 820 T HN -0.032 8.217 8.240 0.015 0.000 0.438 821 T N 3.710 118.276 114.554 0.021 0.000 2.771 821 T HA 0.224 4.583 4.350 0.014 0.000 0.290 821 T C -0.365 174.356 174.700 0.035 0.000 1.005 821 T CA -0.691 61.421 62.100 0.020 0.000 0.944 821 T CB 1.482 70.359 68.868 0.015 0.000 1.147 821 T HN 0.013 8.263 8.240 0.018 0.000 0.534 822 E N -0.024 120.192 120.200 0.028 0.000 2.290 822 E HA 0.056 4.431 4.350 0.042 0.000 0.197 822 E C 2.016 178.658 176.600 0.070 0.000 0.948 822 E CA 0.916 57.334 56.400 0.030 0.000 0.895 822 E CB 0.464 30.154 29.700 -0.017 0.000 0.865 822 E HN 0.113 8.483 8.360 0.018 0.000 0.486 823 R N -0.104 120.430 120.500 0.056 0.000 2.148 823 R HA -0.202 4.189 4.340 0.086 0.000 0.227 823 R C 1.748 178.098 176.300 0.085 0.000 1.103 823 R CA 2.378 58.520 56.100 0.071 0.000 0.983 823 R CB -0.440 29.885 30.300 0.043 0.000 0.874 823 R HN 0.252 8.543 8.270 0.036 0.000 0.451 824 V N -0.385 119.567 119.914 0.062 0.000 3.241 824 V HA -0.336 3.773 4.120 -0.020 0.000 0.269 824 V C 0.482 176.602 176.094 0.043 0.000 1.151 824 V CA 2.328 64.639 62.300 0.019 0.000 1.158 824 V CB 0.048 31.865 31.823 -0.009 0.000 0.764 824 V HN -0.539 7.656 8.190 0.055 0.028 0.508 825 F N 0.191 120.116 119.950 -0.043 0.000 2.187 825 F HA -0.137 4.364 4.527 -0.045 0.000 0.295 825 F C 0.697 176.445 175.800 -0.087 0.000 1.091 825 F CA 3.368 61.337 58.000 -0.051 0.000 1.308 825 F CB 0.386 39.361 39.000 -0.041 0.000 1.030 825 F HN -0.516 7.732 8.300 0.244 0.198 0.487 826 Q N -1.518 118.424 119.800 0.236 0.000 2.123 826 Q HA -0.278 3.984 4.340 -0.130 0.000 0.196 826 Q C 1.918 177.905 176.000 -0.022 0.000 0.958 826 Q CA 3.299 59.127 55.803 0.041 0.000 0.841 826 Q CB -0.249 28.612 28.738 0.206 0.000 0.915 826 Q HN -0.565 7.881 8.270 0.294 0.000 0.455 827 D N -0.539 119.917 120.400 0.094 0.000 2.149 827 D HA -0.352 4.444 4.640 0.261 0.000 0.198 827 D C 1.490 177.789 176.300 -0.002 0.000 0.990 827 D CA 3.544 57.605 54.000 0.102 0.000 0.839 827 D CB 0.110 40.916 40.800 0.010 0.000 0.948 827 D HN -0.393 8.033 8.370 0.093 0.000 0.460 828 R N -0.842 119.587 120.500 -0.117 0.000 2.082 828 R HA -0.386 3.869 4.340 -0.141 0.000 0.228 828 R C 2.049 178.310 176.300 -0.065 0.000 1.140 828 R CA 3.405 59.437 56.100 -0.115 0.000 0.920 828 R CB -0.032 30.186 30.300 -0.137 0.000 0.828 828 R HN -0.727 7.455 8.270 -0.126 0.012 0.430 829 Q N -1.649 118.003 119.800 -0.247 0.000 2.197 829 Q HA -0.425 3.791 4.340 -0.207 0.000 0.211 829 Q C 2.658 178.558 176.000 -0.167 0.000 0.993 829 Q CA 2.926 58.559 55.803 -0.284 0.000 0.883 829 Q CB -0.732 27.715 28.738 -0.485 0.000 0.916 829 Q HN -0.492 7.556 8.270 -0.369 0.000 0.418 830 Y N -0.308 119.962 120.300 -0.049 0.000 2.163 830 Y HA -0.338 4.189 4.550 -0.039 0.000 0.288 830 Y C 2.720 178.610 175.900 -0.017 0.000 1.136 830 Y CA 2.176 60.256 58.100 -0.033 0.000 1.147 830 Y CB -0.693 37.753 38.460 -0.023 0.000 0.987 830 Y HN -0.338 7.803 8.280 -0.205 0.016 0.509 831 Q N -1.867 118.036 119.800 0.171 0.000 2.112 831 Q HA -0.362 4.052 4.340 0.124 0.000 0.206 831 Q C 2.582 178.655 176.000 0.121 0.000 0.987 831 Q CA 3.052 58.947 55.803 0.154 0.000 0.858 831 Q CB -0.440 28.427 28.738 0.215 0.000 0.905 831 Q HN -0.171 8.115 8.270 0.154 0.076 0.420 832 I N 0.385 121.011 120.570 0.093 0.000 2.130 832 I HA -0.456 3.701 4.170 -0.022 0.000 0.232 832 I C 1.601 177.694 176.117 -0.039 0.000 1.064 832 I CA 3.840 65.139 61.300 -0.001 0.000 1.338 832 I CB -0.393 37.584 38.000 -0.038 0.000 1.084 832 I HN -0.011 8.252 8.210 0.104 0.009 0.404 833 D N -0.177 120.198 120.400 -0.043 0.000 2.191 833 D HA -0.496 4.081 4.640 -0.106 0.000 0.195 833 D C 1.972 178.235 176.300 -0.061 0.000 1.003 833 D CA 3.609 57.568 54.000 -0.068 0.000 0.867 833 D CB -0.082 40.689 40.800 -0.047 0.000 0.926 833 D HN -0.452 7.894 8.370 -0.040 0.000 0.450 834 A N -1.596 121.221 122.820 -0.005 0.000 1.873 834 A HA -0.211 4.090 4.320 -0.031 0.000 0.215 834 A C 1.787 179.354 177.584 -0.029 0.000 1.186 834 A CA 3.051 55.082 52.037 -0.011 0.000 0.616 834 A CB -0.702 18.312 19.000 0.023 0.000 0.823 834 A HN 0.204 8.255 8.150 0.036 0.121 0.442 835 A N -1.327 121.479 122.820 -0.023 0.000 1.972 835 A HA -0.298 4.007 4.320 -0.026 0.000 0.219 835 A C 2.281 179.824 177.584 -0.067 0.000 1.169 835 A CA 2.833 54.847 52.037 -0.038 0.000 0.635 835 A CB -0.744 18.233 19.000 -0.039 0.000 0.810 835 A HN -0.439 7.638 8.150 -0.005 0.070 0.446 836 I N -1.630 118.887 120.570 -0.089 0.000 2.163 836 I HA -0.566 3.537 4.170 -0.111 0.000 0.240 836 I C 1.644 177.714 176.117 -0.078 0.000 1.081 836 I CA 4.444 65.681 61.300 -0.106 0.000 1.353 836 I CB -0.010 37.906 38.000 -0.140 0.000 1.054 836 I HN 0.171 8.310 8.210 -0.086 0.019 0.407 837 V N 0.366 120.225 119.914 -0.091 0.000 2.332 837 V HA -0.588 3.509 4.120 -0.038 0.000 0.248 837 V C 2.288 178.373 176.094 -0.014 0.000 1.055 837 V CA 5.118 67.379 62.300 -0.064 0.000 1.038 837 V CB -0.406 31.337 31.823 -0.132 0.000 0.651 837 V HN -0.255 7.868 8.190 -0.111 0.000 0.450 838 R N -1.215 119.265 120.500 -0.033 0.000 2.066 838 R HA -0.276 4.047 4.340 -0.028 0.000 0.232 838 R C 2.608 178.881 176.300 -0.044 0.000 1.131 838 R CA 2.826 58.907 56.100 -0.033 0.000 0.955 838 R CB -0.466 29.817 30.300 -0.029 0.000 0.851 838 R HN -0.258 7.978 8.270 -0.044 0.008 0.432 839 I N 1.001 121.545 120.570 -0.043 0.000 2.110 839 I HA -0.534 3.611 4.170 -0.042 0.000 0.236 839 I C 1.961 178.057 176.117 -0.035 0.000 1.068 839 I CA 4.347 65.622 61.300 -0.042 0.000 1.333 839 I CB -0.125 37.847 38.000 -0.047 0.000 1.054 839 I HN -0.161 8.022 8.210 -0.045 0.000 0.402 840 M N -2.700 116.894 119.600 -0.009 0.000 2.088 840 M HA -0.407 4.104 4.480 0.052 0.000 0.256 840 M C 1.484 177.782 176.300 -0.003 0.000 1.071 840 M CA 2.517 57.844 55.300 0.044 0.000 1.097 840 M CB -0.846 31.814 32.600 0.099 0.000 1.315 840 M HN 0.164 8.443 8.290 -0.019 0.000 0.406 841 K N -2.853 117.506 120.400 -0.068 0.000 2.000 841 K HA -0.407 3.225 4.320 -1.147 0.000 0.218 841 K C 2.604 178.927 176.600 -0.462 0.000 1.053 841 K CA 2.462 58.457 56.287 -0.485 0.000 0.946 841 K CB 0.230 32.572 32.500 -0.264 0.000 0.723 841 K HN -0.360 7.896 8.250 0.009 0.000 0.446 842 M N -4.653 114.810 119.600 -0.227 0.000 2.144 842 M HA -0.273 4.102 4.480 -0.175 0.000 0.260 842 M C 1.751 177.974 176.300 -0.128 0.000 1.067 842 M CA 2.260 57.465 55.300 -0.158 0.000 1.095 842 M CB -0.009 32.537 32.600 -0.090 0.000 1.365 842 M HN -0.701 7.493 8.290 -0.161 0.000 0.406 843 R N -1.373 119.070 120.500 -0.095 0.000 2.369 843 R HA 0.129 4.446 4.340 -0.038 0.000 0.310 843 R C -0.429 175.864 176.300 -0.013 0.000 1.141 843 R CA -2.300 53.776 56.100 -0.040 0.000 1.116 843 R CB -1.349 28.947 30.300 -0.006 0.000 1.135 843 R HN -0.252 7.853 8.270 -0.092 0.110 0.529 844 K N 0.013 120.403 120.400 -0.018 0.000 2.117 844 K HA -0.401 3.966 4.320 0.079 0.000 0.215 844 K C -0.453 176.218 176.600 0.118 0.000 1.053 844 K CA 3.416 59.739 56.287 0.059 0.000 0.935 844 K CB 0.054 32.586 32.500 0.053 0.000 0.719 844 K HN -0.068 8.158 8.250 -0.041 0.000 0.460 845 T N -2.985 111.616 114.554 0.078 0.000 3.031 845 T HA 0.618 5.271 4.350 0.124 -0.229 0.305 845 T C -1.318 173.422 174.700 0.067 0.000 0.985 845 T CA -0.786 61.366 62.100 0.086 0.000 1.008 845 T CB 2.613 71.516 68.868 0.059 0.000 1.005 845 T HN -0.692 7.570 8.240 0.049 0.008 0.444 846 L N 6.571 127.853 121.223 0.098 0.000 2.371 846 L HA 0.425 4.795 4.340 0.050 0.000 0.262 846 L C -2.596 174.330 176.870 0.095 0.000 1.006 846 L CA -1.335 53.555 54.840 0.084 0.000 0.818 846 L CB 4.713 46.823 42.059 0.086 0.000 1.354 846 L HN 0.819 9.138 8.230 0.147 0.000 0.415 847 S N 0.475 116.207 115.700 0.053 0.000 2.738 847 S HA 0.606 5.183 4.470 -0.113 -0.176 0.284 847 S C 0.913 175.599 174.600 0.142 0.000 1.146 847 S CA -0.937 57.273 58.200 0.018 0.000 0.997 847 S CB 1.719 64.919 63.200 0.000 0.000 1.081 847 S HN 0.017 8.354 8.310 0.045 0.000 0.553 848 H N 3.625 122.738 119.070 0.073 0.000 2.270 848 H HA -0.407 4.328 4.556 0.300 0.000 0.299 848 H C 1.237 176.615 175.328 0.084 0.000 1.077 848 H CA 5.462 61.607 56.048 0.163 0.000 1.294 848 H CB 0.486 30.324 29.762 0.128 0.000 1.371 848 H HN 0.045 8.409 8.280 0.139 0.000 0.491 849 N N -0.456 118.374 118.700 0.217 0.000 2.036 849 N HA -0.331 4.519 4.740 0.183 0.000 0.195 849 N C 2.394 177.939 175.510 0.058 0.000 1.037 849 N CA 3.167 56.300 53.050 0.138 0.000 0.855 849 N CB -1.766 36.785 38.487 0.107 0.000 1.033 849 N HN 0.333 8.854 8.380 0.234 0.000 0.423 850 L N -0.823 120.427 121.223 0.046 0.000 2.127 850 L HA -0.139 4.216 4.340 0.024 0.000 0.211 850 L C 2.181 179.046 176.870 -0.007 0.000 1.089 850 L CA 2.158 57.012 54.840 0.024 0.000 0.757 850 L CB -1.352 40.723 42.059 0.027 0.000 0.899 850 L HN -0.569 7.697 8.230 0.060 0.000 0.434 851 L N 0.623 121.829 121.223 -0.029 0.000 1.982 851 L HA -0.344 3.955 4.340 -0.068 0.000 0.206 851 L C 1.076 177.832 176.870 -0.190 0.000 1.078 851 L CA 3.513 58.294 54.840 -0.097 0.000 0.749 851 L CB -0.272 41.724 42.059 -0.105 0.000 0.894 851 L HN -0.193 7.919 8.230 0.002 0.119 0.436 852 V N -3.496 116.247 119.914 -0.285 0.000 2.363 852 V HA -0.641 3.131 4.120 -0.579 0.000 0.254 852 V C 1.976 177.930 176.094 -0.232 0.000 1.074 852 V CA 4.350 66.421 62.300 -0.382 0.000 1.069 852 V CB -1.216 30.468 31.823 -0.231 0.000 0.659 852 V HN 0.167 8.156 8.190 -0.334 0.000 0.455 853 S N 0.475 116.166 115.700 -0.015 0.000 2.338 853 S HA -0.365 4.252 4.470 0.244 0.000 0.218 853 S C 2.074 176.699 174.600 0.040 0.000 1.032 853 S CA 3.945 62.202 58.200 0.094 0.000 0.999 853 S CB -0.199 63.041 63.200 0.066 0.000 0.905 853 S HN -0.086 8.189 8.310 -0.028 0.019 0.439 854 E N 1.680 121.867 120.200 -0.022 0.000 2.038 854 E HA -0.342 4.006 4.350 -0.003 0.000 0.195 854 E C 2.568 179.134 176.600 -0.056 0.000 1.000 854 E CA 3.026 59.409 56.400 -0.029 0.000 0.803 854 E CB -0.094 29.583 29.700 -0.039 0.000 0.750 854 E HN -0.603 7.737 8.360 -0.032 0.000 0.448 855 V N 0.061 119.888 119.914 -0.144 0.000 2.250 855 V HA -0.620 3.420 4.120 -0.133 0.000 0.250 855 V C 2.170 178.173 176.094 -0.151 0.000 1.060 855 V CA 4.564 66.744 62.300 -0.199 0.000 1.030 855 V CB -0.037 31.572 31.823 -0.357 0.000 0.643 855 V HN 0.259 8.346 8.190 -0.171 0.000 0.445 856 Y N -3.416 116.824 120.300 -0.101 0.000 2.151 856 Y HA -0.382 4.064 4.550 -0.173 0.000 0.284 856 Y C 1.839 177.693 175.900 -0.077 0.000 1.166 856 Y CA 2.821 60.851 58.100 -0.116 0.000 1.163 856 Y CB -0.628 37.772 38.460 -0.099 0.000 0.974 856 Y HN -0.492 7.588 8.280 -0.334 0.000 0.511 857 N N -4.254 114.512 118.700 0.109 0.000 2.205 857 N HA -0.267 4.510 4.740 0.061 0.000 0.186 857 N C 1.716 177.252 175.510 0.043 0.000 1.015 857 N CA 2.053 55.139 53.050 0.060 0.000 0.862 857 N CB 0.177 38.687 38.487 0.039 0.000 0.986 857 N HN -0.638 7.721 8.380 0.105 0.083 0.429 858 Q N -3.677 116.140 119.800 0.029 0.000 2.331 858 Q HA -0.123 4.237 4.340 0.033 0.000 0.203 858 Q C 0.030 176.071 176.000 0.068 0.000 0.944 858 Q CA 0.889 56.712 55.803 0.032 0.000 0.892 858 Q CB 0.969 29.712 28.738 0.009 0.000 0.983 858 Q HN -0.425 7.716 8.270 0.013 0.136 0.482 859 L N -0.648 120.613 121.223 0.064 0.000 2.280 859 L HA 0.172 4.660 4.340 0.248 0.000 0.287 859 L C -0.654 176.290 176.870 0.124 0.000 1.023 859 L CA -0.631 54.283 54.840 0.123 0.000 0.819 859 L CB 0.021 42.020 42.059 -0.099 0.000 1.212 859 L HN -0.393 7.703 8.230 0.035 0.155 0.420 860 K N 1.876 122.414 120.400 0.231 0.000 2.522 860 K HA -0.055 4.326 4.320 0.102 0.000 0.194 860 K C -0.706 176.035 176.600 0.235 0.000 1.026 860 K CA 0.856 57.246 56.287 0.172 0.000 1.119 860 K CB 0.105 32.687 32.500 0.137 0.000 0.856 860 K HN 0.440 8.864 8.250 0.290 0.000 0.513 861 F N -3.614 116.359 119.950 0.038 0.000 2.576 861 F HA 0.462 5.000 4.527 0.018 0.000 0.313 861 F C -2.913 172.919 175.800 0.053 0.000 1.078 861 F CA -5.005 53.014 58.000 0.031 0.000 0.921 861 F CB 0.746 39.760 39.000 0.023 0.000 1.232 861 F HN -0.843 7.501 8.300 0.272 0.119 0.459 862 P HA 0.045 4.348 4.420 -0.194 0.000 0.271 862 P C -1.789 175.406 177.300 -0.176 0.000 1.220 862 P CA -0.245 62.766 63.100 -0.147 0.000 0.768 862 P CB 0.662 32.334 31.700 -0.047 0.000 0.848 863 V N 2.236 122.062 119.914 -0.147 0.000 2.667 863 V HA 0.098 4.183 4.120 -0.059 0.000 0.308 863 V C 0.010 176.120 176.094 0.027 0.000 1.048 863 V CA -1.941 60.307 62.300 -0.088 0.000 0.928 863 V CB 2.222 33.945 31.823 -0.167 0.000 1.004 863 V HN -0.033 8.144 8.190 -0.021 0.000 0.444 864 K N 5.310 125.725 120.400 0.025 0.000 2.168 864 K HA 0.236 4.577 4.320 0.035 0.000 0.258 864 K C -0.147 176.473 176.600 0.033 0.000 1.010 864 K CA -1.729 54.576 56.287 0.031 0.000 0.929 864 K CB -0.233 32.282 32.500 0.024 0.000 0.998 864 K HN 0.186 8.451 8.250 0.026 0.000 0.479 865 P HA -0.096 4.365 4.420 0.068 0.000 0.219 865 P C 0.745 178.063 177.300 0.030 0.000 1.150 865 P CA 2.427 65.557 63.100 0.050 0.000 0.814 865 P CB 0.005 31.736 31.700 0.052 0.000 0.787 866 A N -0.835 121.996 122.820 0.020 0.000 1.873 866 A HA -0.207 4.122 4.320 0.015 0.000 0.215 866 A C 1.930 179.511 177.584 -0.005 0.000 1.186 866 A CA 3.186 55.229 52.037 0.011 0.000 0.616 866 A CB -0.973 18.033 19.000 0.011 0.000 0.823 866 A HN 0.210 8.372 8.150 0.021 0.000 0.442 867 D N -0.616 119.775 120.400 -0.016 0.000 2.084 867 D HA -0.223 4.389 4.640 -0.048 0.000 0.196 867 D C 1.979 178.246 176.300 -0.054 0.000 0.985 867 D CA 3.307 57.282 54.000 -0.042 0.000 0.826 867 D CB -0.451 40.319 40.800 -0.051 0.000 0.978 867 D HN -0.164 8.202 8.370 -0.007 0.000 0.456 868 L N 0.046 121.237 121.223 -0.054 0.000 1.956 868 L HA -0.438 3.828 4.340 -0.124 0.000 0.216 868 L C 1.445 178.271 176.870 -0.073 0.000 1.073 868 L CA 3.494 58.279 54.840 -0.091 0.000 0.762 868 L CB -0.159 41.839 42.059 -0.101 0.000 0.889 868 L HN -0.234 7.975 8.230 -0.035 0.000 0.433 869 K N -2.395 117.994 120.400 -0.017 0.000 2.020 869 K HA -0.468 3.874 4.320 0.037 0.000 0.212 869 K C 2.500 179.090 176.600 -0.017 0.000 1.050 869 K CA 3.213 59.509 56.287 0.016 0.000 0.929 869 K CB -0.577 31.955 32.500 0.053 0.000 0.714 869 K HN -0.507 7.744 8.250 0.002 0.000 0.443 870 K N -1.267 119.119 120.400 -0.022 0.000 2.044 870 K HA -0.368 3.942 4.320 -0.017 0.000 0.210 870 K C 2.853 179.422 176.600 -0.051 0.000 1.049 870 K CA 3.362 59.631 56.287 -0.029 0.000 0.927 870 K CB -0.239 32.245 32.500 -0.028 0.000 0.713 870 K HN -0.422 7.818 8.250 -0.017 0.000 0.443 871 R N -2.504 117.952 120.500 -0.073 0.000 2.083 871 R HA -0.294 3.994 4.340 -0.086 0.000 0.237 871 R C 2.498 178.731 176.300 -0.111 0.000 1.137 871 R CA 2.726 58.769 56.100 -0.095 0.000 0.951 871 R CB -0.479 29.754 30.300 -0.112 0.000 0.851 871 R HN -0.017 8.136 8.270 -0.072 0.073 0.434 872 I N -0.280 120.211 120.570 -0.132 0.000 2.058 872 I HA -0.593 3.444 4.170 -0.222 0.000 0.235 872 I C 1.659 177.680 176.117 -0.160 0.000 1.053 872 I CA 4.277 65.463 61.300 -0.191 0.000 1.313 872 I CB -0.553 37.311 38.000 -0.227 0.000 1.039 872 I HN -0.182 7.956 8.210 -0.119 0.000 0.396 873 E N -0.839 119.301 120.200 -0.101 0.000 2.082 873 E HA -0.560 3.757 4.350 -0.054 0.000 0.215 873 E C 2.794 179.371 176.600 -0.038 0.000 1.048 873 E CA 3.345 59.714 56.400 -0.052 0.000 0.869 873 E CB -0.403 29.290 29.700 -0.012 0.000 0.773 873 E HN -0.425 7.889 8.360 -0.077 0.000 0.466 874 S N -0.265 115.416 115.700 -0.032 0.000 2.377 874 S HA -0.411 4.062 4.470 0.004 0.000 0.224 874 S C 2.289 176.894 174.600 0.008 0.000 1.042 874 S CA 3.596 61.790 58.200 -0.010 0.000 1.086 874 S CB -0.030 63.160 63.200 -0.017 0.000 0.995 874 S HN -0.467 7.820 8.310 -0.038 0.000 0.428 875 L N 0.553 121.762 121.223 -0.024 0.000 2.034 875 L HA -0.489 3.883 4.340 0.053 0.000 0.217 875 L C 2.331 179.256 176.870 0.091 0.000 1.077 875 L CA 3.202 58.047 54.840 0.007 0.000 0.769 875 L CB -0.355 41.639 42.059 -0.110 0.000 0.890 875 L HN -0.473 7.720 8.230 -0.061 0.000 0.435 876 I N -3.920 116.649 120.570 -0.001 0.000 2.194 876 I HA -0.491 3.898 4.170 0.030 -0.200 0.246 876 I C 2.603 178.744 176.117 0.041 0.000 1.093 876 I CA 3.541 64.848 61.300 0.012 0.000 1.355 876 I CB -0.413 37.568 38.000 -0.031 0.000 1.046 876 I HN -0.087 8.085 8.210 -0.065 -0.001 0.413 877 D N -2.009 118.413 120.400 0.036 0.000 2.347 877 D HA -0.097 4.556 4.640 0.022 0.000 0.215 877 D C 0.789 177.114 176.300 0.041 0.000 0.976 877 D CA 1.393 55.411 54.000 0.031 0.000 0.884 877 D CB 0.165 40.979 40.800 0.024 0.000 0.915 877 D HN -0.282 8.006 8.370 0.025 0.096 0.526 878 R N -1.422 119.138 120.500 0.100 0.000 2.547 878 R HA 0.039 4.425 4.340 0.078 0.000 0.258 878 R C -1.413 174.877 176.300 -0.016 0.000 1.115 878 R CA -0.356 55.832 56.100 0.147 0.000 1.152 878 R CB -0.355 30.159 30.300 0.357 0.000 1.221 878 R HN -0.690 7.446 8.270 0.123 0.208 0.539 879 D N -5.158 115.194 120.400 -0.080 0.000 2.699 879 D HA -0.325 4.232 4.640 -0.139 0.000 0.239 879 D C -1.384 174.667 176.300 -0.415 0.000 1.136 879 D CA 1.969 55.835 54.000 -0.224 0.000 0.668 879 D CB -1.479 39.159 40.800 -0.270 0.000 1.060 879 D HN -0.339 7.896 8.370 -0.018 0.124 0.429 880 Y N -5.480 114.769 120.300 -0.086 0.000 2.652 880 Y HA 0.058 4.504 4.550 -0.174 0.000 0.274 880 Y C -1.254 174.579 175.900 -0.111 0.000 1.148 880 Y CA 1.011 59.044 58.100 -0.111 0.000 1.219 880 Y CB 2.892 41.323 38.460 -0.049 0.000 1.337 880 Y HN -0.670 7.647 8.280 0.062 0.000 0.490 881 M N -3.738 115.917 119.600 0.092 0.000 2.484 881 M HA 0.826 5.567 4.480 0.079 -0.214 0.289 881 M C -1.652 174.697 176.300 0.081 0.000 1.206 881 M CA -2.451 52.899 55.300 0.084 0.000 0.892 881 M CB 4.807 37.453 32.600 0.076 0.000 1.712 881 M HN -0.770 7.581 8.290 0.101 0.000 0.462 882 E N -0.301 119.969 120.200 0.118 0.000 2.266 882 E HA 0.495 4.904 4.350 0.099 0.000 0.268 882 E C -1.535 175.173 176.600 0.180 0.000 0.879 882 E CA -2.152 54.316 56.400 0.114 0.000 0.762 882 E CB 3.267 33.002 29.700 0.057 0.000 1.199 882 E HN 0.334 8.776 8.360 0.137 0.000 0.422 883 R N 2.988 123.587 120.500 0.165 0.000 2.298 883 R HA 0.164 4.777 4.340 0.163 -0.176 0.310 883 R C -0.211 176.116 176.300 0.044 0.000 1.068 883 R CA -0.187 55.993 56.100 0.134 0.000 0.957 883 R CB 0.751 31.130 30.300 0.132 0.000 1.003 883 R HN 0.352 8.700 8.270 0.131 0.000 0.454 884 D N 6.021 126.417 120.400 -0.007 0.000 2.434 884 D HA -0.122 4.521 4.640 0.005 0.000 0.252 884 D C 1.046 177.338 176.300 -0.013 0.000 1.185 884 D CA 0.858 54.850 54.000 -0.014 0.000 0.886 884 D CB 1.176 41.952 40.800 -0.040 0.000 1.148 884 D HN 0.038 8.376 8.370 -0.053 0.000 0.483 885 K N 4.795 125.194 120.400 -0.002 0.000 2.163 885 K HA -0.321 4.001 4.320 0.003 0.000 0.210 885 K C 1.281 177.875 176.600 -0.009 0.000 1.048 885 K CA 2.578 58.864 56.287 -0.002 0.000 0.928 885 K CB -0.112 32.389 32.500 0.000 0.000 0.716 885 K HN 0.329 8.581 8.250 0.003 0.000 0.459 886 E N -1.476 118.714 120.200 -0.016 0.000 2.005 886 E HA -0.247 4.094 4.350 -0.015 0.000 0.198 886 E C -0.115 176.468 176.600 -0.028 0.000 1.010 886 E CA 2.089 58.477 56.400 -0.020 0.000 0.825 886 E CB 0.335 30.020 29.700 -0.024 0.000 0.769 886 E HN 0.116 8.448 8.360 -0.015 0.019 0.456 887 N N -6.723 111.951 118.700 -0.044 0.000 2.264 887 N HA 0.302 5.019 4.740 -0.039 0.000 0.288 887 N C -2.016 173.441 175.510 -0.089 0.000 1.094 887 N CA -2.562 50.455 53.050 -0.056 0.000 0.817 887 N CB -0.211 38.239 38.487 -0.061 0.000 1.604 887 N HN -0.922 7.428 8.380 -0.051 0.000 0.473 888 P HA -0.010 4.380 4.420 -0.050 0.000 0.239 888 P C -1.165 175.992 177.300 -0.240 0.000 1.184 888 P CA 0.836 63.893 63.100 -0.072 0.000 0.760 888 P CB 0.122 31.834 31.700 0.020 0.000 0.884 889 N N -4.016 114.534 118.700 -0.250 0.000 2.409 889 N HA -0.224 4.378 4.740 -0.230 0.000 0.179 889 N C -0.945 174.227 175.510 -0.563 0.000 1.032 889 N CA 1.206 54.077 53.050 -0.299 0.000 0.898 889 N CB 0.099 38.504 38.487 -0.136 0.000 0.971 889 N HN 0.031 8.203 8.380 -0.167 0.108 0.441 890 Q N -0.750 118.729 119.800 -0.536 0.000 2.293 890 Q HA 0.213 4.427 4.340 -0.403 -0.116 0.261 890 Q C -1.915 173.769 176.000 -0.527 0.000 0.960 890 Q CA -0.784 54.751 55.803 -0.448 0.000 0.882 890 Q CB 2.371 31.000 28.738 -0.180 0.000 1.275 890 Q HN -0.802 7.200 8.270 -0.385 0.037 0.445 891 Y N 5.702 126.030 120.300 0.047 0.000 2.376 891 Y HA 0.850 5.650 4.550 0.047 -0.223 0.340 891 Y C -0.550 175.388 175.900 0.063 0.000 0.965 891 Y CA -2.638 55.493 58.100 0.051 0.000 1.078 891 Y CB 2.534 41.026 38.460 0.053 0.000 1.193 891 Y HN 0.988 9.084 8.280 -0.125 0.109 0.452 892 N N 0.770 119.594 118.700 0.207 0.000 2.472 892 N HA 0.551 5.540 4.740 0.164 -0.151 0.289 892 N C -1.173 174.456 175.510 0.198 0.000 1.156 892 N CA -0.935 52.215 53.050 0.166 0.000 0.940 892 N CB 3.366 41.917 38.487 0.106 0.000 1.200 892 N HN 0.536 9.039 8.380 0.205 0.000 0.511 893 Y N 1.527 121.869 120.300 0.071 0.000 2.304 893 Y HA 0.131 4.730 4.550 0.082 0.000 0.328 893 Y C -0.417 175.512 175.900 0.049 0.000 1.123 893 Y CA 0.897 59.037 58.100 0.066 0.000 1.218 893 Y CB 1.189 39.682 38.460 0.055 0.000 1.207 893 Y HN 0.505 8.874 8.280 0.279 0.078 0.495 894 I N -0.247 119.970 120.570 -0.588 0.000 4.530 894 I HA 0.232 4.238 4.170 -0.274 0.000 0.318 894 I C -0.424 175.308 176.117 -0.643 0.000 1.257 894 I CA -0.631 60.402 61.300 -0.444 0.000 1.301 894 I CB 2.050 39.911 38.000 -0.231 0.000 1.297 894 I HN -0.363 7.406 8.210 -0.735 0.000 0.451 895 A N 2.081 124.354 122.820 -0.911 0.000 2.632 895 A HA -0.252 3.789 4.320 -0.466 0.000 0.231 895 A C -0.394 176.982 177.584 -0.348 0.000 1.027 895 A CA 1.052 52.737 52.037 -0.587 0.000 0.759 895 A CB 0.465 19.300 19.000 -0.275 0.000 0.939 895 A HN -0.720 6.851 8.150 -0.965 0.000 0.505 896 S N 1.968 117.577 115.700 -0.153 0.000 2.437 896 S HA 0.045 4.514 4.470 -0.002 0.000 0.305 896 S C -0.268 174.353 174.600 0.034 0.000 1.109 896 S CA -0.061 58.116 58.200 -0.038 0.000 1.099 896 S CB 0.170 63.334 63.200 -0.060 0.000 1.004 896 S HN 0.212 8.411 8.310 -0.185 0.000 0.475 897 G N 4.748 113.598 108.800 0.084 0.000 2.473 897 G HA2 0.081 4.073 3.960 0.054 0.000 0.298 897 G HA3 0.081 4.102 3.960 0.102 0.000 0.298 897 G C -3.068 171.882 174.900 0.082 0.000 1.575 897 G CA -0.207 44.942 45.100 0.083 0.000 0.846 897 G HN 0.110 8.461 8.290 0.102 0.000 0.585 898 P HA 0.231 4.676 4.420 0.041 0.000 0.273 898 P C -0.984 176.339 177.300 0.038 0.000 1.250 898 P CA -0.704 62.421 63.100 0.041 0.000 0.793 898 P CB 0.789 32.506 31.700 0.028 0.000 1.011 899 S N -1.018 114.697 115.700 0.025 0.000 2.596 899 S HA 0.289 4.768 4.470 0.015 0.000 0.270 899 S C -0.547 174.057 174.600 0.007 0.000 1.155 899 S CA -0.453 57.755 58.200 0.014 0.000 0.827 899 S CB 2.335 65.538 63.200 0.005 0.000 1.130 899 S HN -0.003 8.321 8.310 0.023 0.000 0.467 900 S N 0.384 116.085 115.700 0.002 0.000 2.807 900 S HA 0.306 4.777 4.470 0.002 0.000 0.247 900 S C 0.309 174.906 174.600 -0.004 0.000 1.078 900 S CA -0.075 58.125 58.200 0.000 0.000 0.867 900 S CB 0.693 63.894 63.200 0.001 0.000 0.797 900 S HN 0.629 8.939 8.310 0.000 0.000 0.515 901 G N 0.000 108.796 108.800 -0.007 0.000 5.446 901 G HA2 0.000 nan 3.960 nan 0.000 0.244 901 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 901 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 901 G HN 0.000 8.285 8.290 -0.008 0.000 0.925