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 2hgp_1_M DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 2.439 123.008 120.570 -0.001 0.000 2.406 4 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 4 I C -0.435 175.682 176.117 -0.001 0.000 0.999 4 I CA -1.083 60.216 61.300 -0.001 0.000 1.124 4 I CB 1.616 39.615 38.000 -0.002 0.000 1.289 4 I HN 0.528 nan 8.210 nan 0.000 0.441 5 R N 8.482 128.981 120.500 -0.001 0.000 2.457 5 R HA 0.753 5.093 4.340 -0.000 0.000 0.284 5 R C -1.278 175.021 176.300 -0.002 0.000 1.024 5 R CA -0.067 56.032 56.100 -0.001 0.000 1.025 5 R CB 0.744 31.044 30.300 -0.001 0.000 1.063 5 R HN 0.606 nan 8.270 nan 0.000 0.493 6 I N -1.417 119.152 120.570 -0.002 0.000 3.004 6 I HA 0.541 4.711 4.170 -0.000 0.000 0.305 6 I C -1.254 174.861 176.117 -0.002 0.000 1.312 6 I CA -1.210 60.089 61.300 -0.003 0.000 0.992 6 I CB 2.667 40.665 38.000 -0.003 0.000 1.282 6 I HN 0.504 nan 8.210 nan 0.000 0.449 7 K N 3.731 124.129 120.400 -0.003 0.000 2.565 7 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 7 K C -1.855 174.742 176.600 -0.005 0.000 0.958 7 K CA -0.652 55.633 56.287 -0.002 0.000 0.806 7 K CB 2.511 35.010 32.500 -0.002 0.000 1.194 7 K HN 0.523 nan 8.250 nan 0.000 0.434 8 L N 5.744 126.965 121.223 -0.004 0.000 2.353 8 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 8 L C -0.857 176.010 176.870 -0.004 0.000 1.003 8 L CA -0.537 54.298 54.840 -0.008 0.000 0.862 8 L CB 0.826 42.880 42.059 -0.009 0.000 1.221 8 L HN 0.678 nan 8.230 nan 0.000 0.430 9 R N 3.066 123.559 120.500 -0.010 0.000 2.207 9 R HA 0.750 5.090 4.340 -0.000 0.000 0.334 9 R C -0.109 176.175 176.300 -0.027 0.000 1.013 9 R CA -0.540 55.556 56.100 -0.007 0.000 0.858 9 R CB 1.247 31.536 30.300 -0.018 0.000 1.094 9 R HN 0.556 nan 8.270 nan 0.000 0.457 10 G N 1.276 110.066 108.800 -0.017 0.000 2.658 10 G HA2 0.376 4.336 3.960 -0.000 0.000 0.292 10 G HA3 0.376 4.336 3.960 -0.000 0.000 0.292 10 G C -0.884 173.982 174.900 -0.056 0.000 1.320 10 G CA -0.958 44.117 45.100 -0.042 0.000 0.933 10 G HN 0.598 nan 8.290 nan 0.000 0.476 11 F N -0.917 118.894 119.950 -0.232 0.000 2.289 11 F HA 0.170 4.697 4.527 -0.000 0.000 0.280 11 F C 1.387 176.915 175.800 -0.454 0.000 1.045 11 F CA -0.124 57.700 58.000 -0.294 0.000 1.236 11 F CB 0.554 39.475 39.000 -0.131 0.000 1.116 11 F HN 0.308 nan 8.300 nan 0.000 0.550 12 D N 0.318 120.686 120.400 -0.053 0.000 2.399 12 D HA -0.130 4.510 4.640 -0.000 0.000 0.241 12 D C -0.173 176.093 176.300 -0.056 0.000 1.133 12 D CA 0.260 54.215 54.000 -0.076 0.000 0.890 12 D CB 0.517 41.312 40.800 -0.008 0.000 1.201 12 D HN 0.293 nan 8.370 nan 0.000 0.432 13 H N 2.966 122.058 119.070 0.038 0.000 2.704 13 H HA 0.132 4.688 4.556 -0.000 0.000 0.315 13 H C -0.196 175.186 175.328 0.091 0.000 1.117 13 H CA 0.061 56.221 56.048 0.187 0.000 1.129 13 H CB 0.295 30.224 29.762 0.277 0.000 1.439 13 H HN 0.328 nan 8.280 nan 0.000 0.528 14 K N -1.816 118.605 120.400 0.035 0.000 2.611 14 K HA 0.003 4.323 4.320 -0.000 0.000 0.209 14 K C 1.806 178.399 176.600 -0.012 0.000 1.658 14 K CA 0.541 56.839 56.287 0.018 0.000 1.080 14 K CB 0.363 32.892 32.500 0.047 0.000 1.430 14 K HN 0.067 nan 8.250 nan 0.000 0.596 15 T N 1.058 115.602 114.554 -0.016 0.000 2.770 15 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 15 T C 1.568 176.250 174.700 -0.030 0.000 1.039 15 T CA 1.010 63.100 62.100 -0.017 0.000 1.142 15 T CB -0.013 68.850 68.868 -0.009 0.000 0.868 15 T HN -0.041 nan 8.240 nan 0.000 0.435 16 L N 1.538 122.732 121.223 -0.049 0.000 2.131 16 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 16 L C 2.430 179.266 176.870 -0.057 0.000 1.092 16 L CA 1.734 56.544 54.840 -0.050 0.000 0.759 16 L CB -1.372 40.655 42.059 -0.054 0.000 0.903 16 L HN 0.389 nan 8.230 nan 0.000 0.435 17 D N 0.227 120.582 120.400 -0.075 0.000 2.077 17 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 17 D C 2.220 178.504 176.300 -0.027 0.000 0.986 17 D CA 1.602 55.568 54.000 -0.057 0.000 0.829 17 D CB 0.160 40.930 40.800 -0.051 0.000 0.983 17 D HN 0.230 nan 8.370 nan 0.000 0.453 18 A N 0.945 123.754 122.820 -0.018 0.000 1.883 18 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 18 A C 2.490 180.067 177.584 -0.011 0.000 1.186 18 A CA 2.239 54.270 52.037 -0.010 0.000 0.624 18 A CB -0.726 18.271 19.000 -0.005 0.000 0.822 18 A HN 0.176 nan 8.150 nan 0.000 0.444 19 S N -0.155 115.536 115.700 -0.014 0.000 2.363 19 S HA -0.113 4.357 4.470 -0.000 0.000 0.218 19 S C 2.385 176.978 174.600 -0.012 0.000 1.035 19 S CA 1.558 59.751 58.200 -0.012 0.000 1.043 19 S CB -0.764 62.428 63.200 -0.014 0.000 0.986 19 S HN 0.879 nan 8.310 nan 0.000 0.423 20 A N 1.142 123.953 122.820 -0.015 0.000 1.940 20 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 20 A C 2.144 179.722 177.584 -0.009 0.000 1.176 20 A CA 1.992 54.022 52.037 -0.012 0.000 0.631 20 A CB -0.811 18.180 19.000 -0.015 0.000 0.814 20 A HN 0.629 nan 8.150 nan 0.000 0.446 21 Q N -0.501 119.293 119.800 -0.010 0.000 1.967 21 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 21 Q C 1.990 177.988 176.000 -0.004 0.000 0.985 21 Q CA 1.757 57.556 55.803 -0.006 0.000 0.839 21 Q CB -0.182 28.552 28.738 -0.006 0.000 0.906 21 Q HN 0.429 nan 8.270 nan 0.000 0.423 22 K N 0.188 120.586 120.400 -0.004 0.000 2.032 22 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 22 K C 2.104 178.702 176.600 -0.003 0.000 1.048 22 K CA 1.072 57.357 56.287 -0.003 0.000 0.927 22 K CB -0.350 32.148 32.500 -0.003 0.000 0.712 22 K HN 0.282 nan 8.250 nan 0.000 0.441 23 I N 0.515 121.082 120.570 -0.004 0.000 2.315 23 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 23 I C 2.213 178.328 176.117 -0.003 0.000 1.117 23 I CA 0.911 62.209 61.300 -0.004 0.000 1.404 23 I CB -0.409 37.589 38.000 -0.005 0.000 1.071 23 I HN -0.163 nan 8.210 nan 0.000 0.419 24 V N -0.277 119.635 119.914 -0.003 0.000 2.649 24 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 24 V C 2.168 178.261 176.094 -0.001 0.000 1.054 24 V CA 1.291 63.590 62.300 -0.002 0.000 1.073 24 V CB -0.559 31.262 31.823 -0.002 0.000 0.699 24 V HN 0.411 nan 8.190 nan 0.000 0.463 25 E N 0.490 120.689 120.200 -0.001 0.000 2.140 25 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 25 E C 2.273 178.873 176.600 -0.000 0.000 0.973 25 E CA 1.011 57.411 56.400 -0.000 0.000 0.829 25 E CB -0.164 29.536 29.700 0.000 0.000 0.781 25 E HN 0.552 nan 8.360 nan 0.000 0.466 26 A N 1.432 124.252 122.820 -0.001 0.000 1.930 26 A HA 0.135 4.455 4.320 -0.000 0.000 0.215 26 A C 2.150 179.733 177.584 -0.001 0.000 1.176 26 A CA 1.016 53.052 52.037 -0.001 0.000 0.632 26 A CB -0.159 18.840 19.000 -0.001 0.000 0.819 26 A HN 0.201 nan 8.150 nan 0.000 0.445 27 A N -0.728 122.091 122.820 -0.001 0.000 2.346 27 A HA 0.250 4.570 4.320 -0.000 0.000 0.242 27 A C 1.316 178.899 177.584 -0.001 0.000 1.323 27 A CA -0.096 51.941 52.037 -0.001 0.000 0.940 27 A CB -0.550 18.449 19.000 -0.001 0.000 0.943 27 A HN 0.406 nan 8.150 nan 0.000 0.501 28 R N 0.043 120.543 120.500 -0.000 0.000 2.609 28 R HA 0.253 4.593 4.340 -0.000 0.000 0.326 28 R C -0.065 176.235 176.300 -0.000 0.000 1.090 28 R CA 0.013 56.113 56.100 -0.000 0.000 1.072 28 R CB 0.167 30.467 30.300 0.000 0.000 1.330 28 R HN 0.397 nan 8.270 nan 0.000 0.572 29 R N -1.072 119.427 120.500 -0.000 0.000 2.522 29 R HA 0.113 4.453 4.340 -0.000 0.000 0.418 29 R C -0.132 176.168 176.300 -0.000 0.000 0.973 29 R CA 0.154 56.254 56.100 -0.000 0.000 1.096 29 R CB 1.005 31.305 30.300 -0.000 0.000 1.449 29 R HN 0.196 nan 8.270 nan 0.000 0.622 30 S N -2.496 113.203 115.700 -0.000 0.000 5.768 30 S HA 0.096 4.566 4.470 -0.000 0.000 0.129 30 S C 1.328 175.928 174.600 -0.001 0.000 1.124 30 S CA 0.239 58.438 58.200 -0.001 0.000 1.411 30 S CB -0.172 63.028 63.200 -0.001 0.000 1.995 30 S HN 0.254 nan 8.310 nan 0.000 0.565 31 G N 1.874 110.674 108.800 -0.001 0.000 2.792 31 G HA2 0.445 4.405 3.960 -0.000 0.000 0.147 31 G HA3 0.445 4.405 3.960 -0.000 0.000 0.147 31 G C 0.925 175.824 174.900 -0.000 0.000 1.838 31 G CA 0.575 45.675 45.100 -0.001 0.000 0.980 31 G HN 1.370 nan 8.290 nan 0.000 0.436 32 A N -2.320 120.500 122.820 -0.000 0.000 2.535 32 A HA 0.538 4.858 4.320 -0.000 0.000 0.273 32 A C 0.929 178.513 177.584 0.000 0.000 1.267 32 A CA 0.962 52.999 52.037 -0.000 0.000 0.940 32 A CB 0.112 19.112 19.000 -0.000 0.000 1.101 32 A HN 0.575 nan 8.150 nan 0.000 0.521 33 Q N -2.976 116.824 119.800 -0.000 0.000 2.393 33 Q HA -0.167 4.173 4.340 -0.000 0.000 0.181 33 Q C 0.115 176.115 176.000 -0.000 0.000 0.594 33 Q CA 0.901 56.704 55.803 0.000 0.000 1.339 33 Q CB -1.898 26.840 28.738 0.000 0.000 1.164 33 Q HN 1.244 nan 8.270 nan 0.000 0.974 34 V N -2.558 117.356 119.914 -0.000 0.000 3.106 34 V HA -0.164 3.956 4.120 -0.000 0.000 0.453 34 V C -0.037 176.057 176.094 0.000 0.000 0.729 34 V CA 0.230 62.529 62.300 -0.000 0.000 2.125 34 V CB -0.745 31.077 31.823 -0.001 0.000 2.161 34 V HN 0.423 nan 8.190 nan 0.000 0.440 35 S N 0.715 116.415 115.700 0.000 0.000 2.701 35 S HA 0.544 5.014 4.470 -0.000 0.000 0.228 35 S C 0.108 174.708 174.600 0.001 0.000 0.948 35 S CA 1.013 59.213 58.200 0.001 0.000 1.129 35 S CB -0.217 62.983 63.200 0.000 0.000 1.352 35 S HN 2.893 nan 8.310 nan 0.000 0.446 36 G N 4.018 112.818 108.800 0.001 0.000 2.912 36 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 36 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 36 G C -2.083 172.818 174.900 0.001 0.000 0.352 36 G CA -0.373 44.728 45.100 0.001 0.000 1.051 36 G HN 0.418 nan 8.290 nan 0.000 0.501 37 P HA 0.031 nan 4.420 nan 0.000 0.232 37 P C 0.886 178.187 177.300 0.002 0.000 1.606 37 P CA 0.054 63.153 63.100 -0.001 0.000 1.105 37 P CB -0.348 31.349 31.700 -0.005 0.000 1.919 38 I N 4.558 125.130 120.570 0.004 0.000 2.978 38 I HA -0.108 4.062 4.170 -0.000 0.000 0.293 38 I C -0.421 175.701 176.117 0.008 0.000 1.218 38 I CA -0.948 60.355 61.300 0.006 0.000 1.393 38 I CB -0.130 37.873 38.000 0.005 0.000 1.394 38 I HN 0.158 nan 8.210 nan 0.000 0.541 39 P HA -0.067 nan 4.420 nan 0.000 0.203 39 P C 0.111 177.424 177.300 0.021 0.000 0.968 39 P CA 0.634 63.745 63.100 0.017 0.000 0.904 39 P CB 0.825 32.537 31.700 0.020 0.000 0.646 40 L N -3.564 117.670 121.223 0.019 0.000 5.611 40 L HA -0.008 4.332 4.340 -0.000 0.000 0.231 40 L C -2.658 174.222 176.870 0.017 0.000 1.106 40 L CA -1.070 53.781 54.840 0.018 0.000 0.696 40 L CB 0.293 42.367 42.059 0.024 0.000 1.383 40 L HN 0.157 nan 8.230 nan 0.000 0.154 41 P HA 0.019 nan 4.420 nan 0.000 0.254 41 P C -0.002 177.300 177.300 0.005 0.000 1.467 41 P CA 0.198 63.300 63.100 0.003 0.000 1.281 41 P CB -0.280 31.420 31.700 -0.001 0.000 1.754 42 T N 3.392 117.947 114.554 0.001 0.000 2.517 42 T HA -0.170 4.180 4.350 -0.000 0.000 0.229 42 T C 0.775 175.482 174.700 0.012 0.000 1.039 42 T CA 0.601 62.704 62.100 0.005 0.000 1.186 42 T CB -0.115 68.685 68.868 -0.113 0.000 1.016 42 T HN 0.403 nan 8.240 nan 0.000 0.475 43 R N 2.824 123.356 120.500 0.053 0.000 2.390 43 R HA 0.466 4.806 4.340 -0.000 0.000 0.291 43 R C -1.025 175.304 176.300 0.048 0.000 1.070 43 R CA -0.452 55.672 56.100 0.039 0.000 1.014 43 R CB 0.659 30.983 30.300 0.042 0.000 1.007 43 R HN 0.441 nan 8.270 nan 0.000 0.466 44 V N 5.643 125.561 119.914 0.007 0.000 2.604 44 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 44 V C -0.630 175.427 176.094 -0.062 0.000 1.043 44 V CA -0.927 61.362 62.300 -0.019 0.000 0.888 44 V CB 1.803 33.596 31.823 -0.051 0.000 0.995 44 V HN 0.785 nan 8.190 nan 0.000 0.429 45 R N 4.336 124.770 120.500 -0.110 0.000 2.371 45 R HA 0.559 4.899 4.340 -0.000 0.000 0.312 45 R C -0.707 175.258 176.300 -0.558 0.000 0.980 45 R CA -0.691 55.282 56.100 -0.212 0.000 0.867 45 R CB 1.276 31.517 30.300 -0.098 0.000 1.163 45 R HN 0.524 nan 8.270 nan 0.000 0.492 46 R N 2.644 122.851 120.500 -0.487 0.000 2.457 46 R HA 0.546 4.886 4.340 -0.000 0.000 0.284 46 R C -0.369 175.600 176.300 -0.552 0.000 1.024 46 R CA -0.384 55.368 56.100 -0.581 0.000 1.025 46 R CB 0.732 30.838 30.300 -0.325 0.000 1.063 46 R HN 0.410 nan 8.270 nan 0.000 0.493 47 F N -1.722 118.296 119.950 0.114 0.000 2.596 47 F HA 0.436 4.963 4.527 0.000 0.000 0.311 47 F C -0.325 175.520 175.800 0.076 0.000 1.116 47 F CA -1.048 57.035 58.000 0.137 0.000 0.957 47 F CB 1.436 40.565 39.000 0.215 0.000 1.250 47 F HN 0.169 nan 8.300 nan 0.000 0.444 48 T N 1.882 116.582 114.554 0.244 0.000 2.908 48 T HA 0.858 5.208 4.350 -0.000 0.000 0.290 48 T C -1.138 173.569 174.700 0.012 0.000 1.034 48 T CA -0.837 61.301 62.100 0.063 0.000 1.010 48 T CB 2.411 71.320 68.868 0.069 0.000 1.068 48 T HN 0.634 nan 8.240 nan 0.000 0.481 49 V N 1.746 121.612 119.914 -0.080 0.000 3.098 49 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 49 V C -0.855 175.209 176.094 -0.050 0.000 1.351 49 V CA -1.056 61.227 62.300 -0.028 0.000 0.999 49 V CB 2.228 34.066 31.823 0.024 0.000 1.104 49 V HN 0.861 nan 8.190 nan 0.000 0.438 50 I N 3.835 124.394 120.570 -0.020 0.000 2.742 50 I HA 0.085 4.255 4.170 -0.000 0.000 0.287 50 I C 1.545 177.650 176.117 -0.020 0.000 1.186 50 I CA 0.473 61.759 61.300 -0.022 0.000 1.417 50 I CB 0.153 38.156 38.000 0.006 0.000 1.377 50 I HN 0.640 nan 8.210 nan 0.000 0.556 51 R N 4.381 124.850 120.500 -0.052 0.000 2.100 51 R HA 0.033 4.373 4.340 -0.000 0.000 0.220 51 R C 1.208 177.483 176.300 -0.042 0.000 1.091 51 R CA 0.610 56.683 56.100 -0.046 0.000 0.986 51 R CB 0.036 30.291 30.300 -0.075 0.000 0.888 51 R HN 0.817 nan 8.270 nan 0.000 0.444 52 G N 4.014 112.764 108.800 -0.083 0.000 2.807 52 G HA2 0.189 4.149 3.960 -0.000 0.000 0.316 52 G HA3 0.189 4.149 3.960 -0.000 0.000 0.316 52 G C -2.342 172.609 174.900 0.085 0.000 0.900 52 G CA -1.166 43.888 45.100 -0.075 0.000 1.499 52 G HN 0.026 nan 8.290 nan 0.000 0.484 53 P HA -0.114 nan 4.420 nan 0.000 0.263 53 P C 0.200 177.667 177.300 0.278 0.000 1.145 53 P CA 0.595 63.790 63.100 0.158 0.000 0.755 53 P CB 0.236 32.019 31.700 0.138 0.000 0.746 54 F N 1.175 121.164 119.950 0.066 0.000 2.106 54 F HA -0.255 4.272 4.527 0.000 0.000 0.455 54 F C 0.256 176.085 175.800 0.048 0.000 1.234 54 F CA 0.330 58.358 58.000 0.047 0.000 1.451 54 F CB -0.774 38.244 39.000 0.030 0.000 2.694 54 F HN 0.789 nan 8.300 nan 0.000 0.680 55 K N 4.826 124.548 120.400 -1.130 0.000 2.365 55 K HA -0.181 4.139 4.320 -0.000 0.000 0.242 55 K C -0.959 175.200 176.600 -0.735 0.000 1.078 55 K CA 1.894 57.580 56.287 -1.002 0.000 1.143 55 K CB -0.540 31.172 32.500 -1.315 0.000 0.735 55 K HN 1.130 nan 8.250 nan 0.000 0.494 56 H N 2.418 121.300 119.070 -0.314 0.000 6.194 56 H HA 0.029 4.585 4.556 -0.000 0.000 0.884 56 H C -0.917 174.331 175.328 -0.133 0.000 1.977 56 H CA -0.383 55.547 56.048 -0.197 0.000 1.419 56 H CB 0.162 29.826 29.762 -0.163 0.000 4.597 56 H HN 0.753 nan 8.280 nan 0.000 0.690 57 K N 1.675 122.063 120.400 -0.019 0.000 3.256 57 K HA 0.006 4.326 4.320 -0.000 0.000 0.285 57 K C -0.284 176.309 176.600 -0.010 0.000 1.086 57 K CA 0.738 57.012 56.287 -0.022 0.000 1.125 57 K CB 0.044 32.521 32.500 -0.037 0.000 1.292 57 K HN 0.400 nan 8.250 nan 0.000 0.312 58 D N -1.530 118.870 120.400 -0.001 0.000 2.289 58 D HA -0.035 4.605 4.640 -0.000 0.000 0.586 58 D C 0.549 176.805 176.300 -0.073 0.000 0.915 58 D CA 0.045 54.028 54.000 -0.029 0.000 1.135 58 D CB 0.120 40.917 40.800 -0.006 0.000 1.488 58 D HN 0.172 nan 8.370 nan 0.000 0.398 59 S N 1.141 116.783 115.700 -0.097 0.000 2.436 59 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 59 S C 1.157 175.682 174.600 -0.126 0.000 1.014 59 S CA 0.372 58.477 58.200 -0.159 0.000 0.950 59 S CB 0.435 63.485 63.200 -0.250 0.000 0.784 59 S HN 0.189 nan 8.310 nan 0.000 0.504 60 R N 1.841 122.276 120.500 -0.108 0.000 3.523 60 R HA 0.314 4.654 4.340 -0.000 0.000 0.242 60 R C 0.720 176.910 176.300 -0.184 0.000 0.921 60 R CA 0.535 56.557 56.100 -0.129 0.000 1.145 60 R CB -0.083 30.143 30.300 -0.122 0.000 0.953 60 R HN 0.441 nan 8.270 nan 0.000 0.461 61 E N -2.265 117.778 120.200 -0.261 0.000 2.231 61 E HA 0.052 4.402 4.350 -0.000 0.000 0.268 61 E C -1.755 174.590 176.600 -0.426 0.000 1.603 61 E CA -0.569 55.603 56.400 -0.381 0.000 1.099 61 E CB 0.120 29.673 29.700 -0.245 0.000 1.513 61 E HN 0.853 nan 8.360 nan 0.000 0.477 62 H N -1.207 117.670 119.070 -0.323 0.000 2.960 62 H HA 0.805 5.361 4.556 -0.000 0.000 0.323 62 H C -1.027 174.090 175.328 -0.351 0.000 1.326 62 H CA -0.520 55.237 56.048 -0.484 0.000 1.124 62 H CB 0.276 29.915 29.762 -0.205 0.000 1.853 62 H HN 0.482 nan 8.280 nan 0.000 0.536 63 F N -1.924 118.204 119.950 0.296 0.000 3.049 63 F HA 0.819 5.346 4.527 -0.000 0.000 0.329 63 F C -0.967 174.899 175.800 0.109 0.000 1.208 63 F CA -1.127 56.985 58.000 0.186 0.000 0.956 63 F CB 0.911 40.044 39.000 0.220 0.000 1.469 63 F HN 0.878 nan 8.300 nan 0.000 0.516 64 E N 0.307 120.754 120.200 0.412 0.000 2.416 64 E HA 0.648 4.998 4.350 -0.000 0.000 0.280 64 E C -2.304 174.399 176.600 0.173 0.000 1.055 64 E CA -1.069 55.305 56.400 -0.043 0.000 0.825 64 E CB 2.933 32.503 29.700 -0.217 0.000 1.312 64 E HN 0.846 nan 8.360 nan 0.000 0.452 65 L N 1.195 122.482 121.223 0.107 0.000 2.354 65 L HA 0.731 5.071 4.340 -0.000 0.000 0.269 65 L C -0.830 176.204 176.870 0.274 0.000 1.005 65 L CA -0.414 54.663 54.840 0.395 0.000 0.819 65 L CB 1.431 43.906 42.059 0.693 0.000 1.311 65 L HN 0.860 nan 8.230 nan 0.000 0.423 66 R N 1.217 121.991 120.500 0.457 0.000 2.902 66 R HA 0.670 5.010 4.340 -0.000 0.000 0.264 66 R C -1.673 174.852 176.300 0.375 0.000 1.059 66 R CA -0.943 55.349 56.100 0.320 0.000 0.935 66 R CB 1.503 31.938 30.300 0.226 0.000 1.325 66 R HN 0.411 nan 8.270 nan 0.000 0.438 67 T N 1.127 115.852 114.554 0.284 0.000 2.890 67 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 67 T C -1.034 173.862 174.700 0.327 0.000 0.993 67 T CA -0.661 61.576 62.100 0.227 0.000 0.979 67 T CB 0.662 69.583 68.868 0.089 0.000 0.967 67 T HN 0.444 nan 8.240 nan 0.000 0.441 68 H N 2.754 121.891 119.070 0.112 0.000 2.487 68 H HA 0.459 5.015 4.556 -0.000 0.000 0.333 68 H C -0.151 175.202 175.328 0.042 0.000 1.114 68 H CA -1.207 54.891 56.048 0.084 0.000 1.310 68 H CB 1.018 30.838 29.762 0.097 0.000 1.462 68 H HN 0.368 nan 8.280 nan 0.000 0.516 69 N N 2.749 121.535 118.700 0.144 0.000 2.354 69 N HA 0.255 4.995 4.740 -0.000 0.000 0.287 69 N C -0.729 174.808 175.510 0.045 0.000 1.016 69 N CA -0.846 52.247 53.050 0.072 0.000 0.871 69 N CB 2.061 40.578 38.487 0.049 0.000 1.299 69 N HN 0.418 nan 8.380 nan 0.000 0.482 70 R N 1.835 122.351 120.500 0.026 0.000 2.439 70 R HA 0.372 4.712 4.340 -0.000 0.000 0.310 70 R C -0.152 176.152 176.300 0.006 0.000 0.955 70 R CA -0.607 55.499 56.100 0.011 0.000 0.853 70 R CB 1.108 31.407 30.300 -0.001 0.000 1.171 70 R HN 0.489 nan 8.270 nan 0.000 0.449 71 L N 4.225 125.452 121.223 0.006 0.000 3.084 71 L HA 0.137 4.477 4.340 -0.000 0.000 0.238 71 L C 1.481 178.352 176.870 0.001 0.000 1.327 71 L CA -0.131 54.712 54.840 0.003 0.000 1.094 71 L CB -0.245 41.817 42.059 0.005 0.000 1.477 71 L HN 0.367 nan 8.230 nan 0.000 0.514 72 V N 0.986 120.900 119.914 -0.000 0.000 2.327 72 V HA -0.360 3.760 4.120 -0.000 0.000 0.237 72 V C 0.496 176.590 176.094 -0.001 0.000 0.976 72 V CA 2.061 64.361 62.300 -0.001 0.000 1.073 72 V CB -0.508 31.313 31.823 -0.003 0.000 0.734 72 V HN 0.742 nan 8.190 nan 0.000 0.519 73 D N -1.914 118.485 120.400 -0.001 0.000 10.353 73 D HA -0.041 4.599 4.640 -0.000 0.000 0.299 73 D C -1.074 175.225 176.300 -0.001 0.000 2.968 73 D CA 0.761 54.761 54.000 -0.001 0.000 2.730 73 D CB -0.351 40.449 40.800 -0.000 0.000 1.136 73 D HN 0.475 nan 8.370 nan 0.000 0.868 74 I N 2.591 123.161 120.570 -0.001 0.000 2.569 74 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 74 I C 0.264 176.381 176.117 -0.001 0.000 1.088 74 I CA -0.955 60.345 61.300 -0.001 0.000 1.047 74 I CB 1.579 39.578 38.000 -0.001 0.000 1.237 74 I HN 0.256 nan 8.210 nan 0.000 0.421 75 I N 4.007 124.577 120.570 -0.000 0.000 2.934 75 I HA 0.310 4.480 4.170 -0.000 0.000 0.315 75 I C 0.118 176.234 176.117 -0.000 0.000 0.997 75 I CA -0.660 60.640 61.300 -0.000 0.000 1.184 75 I CB 0.660 38.660 38.000 -0.000 0.000 1.400 75 I HN 0.698 nan 8.210 nan 0.000 0.549 76 N N 2.266 120.966 118.700 -0.000 0.000 2.568 76 N HA -0.097 4.643 4.740 -0.000 0.000 0.277 76 N C -2.246 173.264 175.510 -0.001 0.000 1.200 76 N CA -0.276 52.774 53.050 -0.000 0.000 0.702 76 N CB -0.742 37.745 38.487 -0.000 0.000 0.889 76 N HN 0.528 nan 8.380 nan 0.000 0.546 77 P HA -0.215 nan 4.420 nan 0.000 0.280 77 P C -0.196 177.104 177.300 -0.001 0.000 1.359 77 P CA 0.739 63.838 63.100 -0.001 0.000 0.744 77 P CB -0.371 31.328 31.700 -0.001 0.000 1.236 78 N N 1.420 120.120 118.700 -0.001 0.000 2.292 78 N HA -0.158 4.582 4.740 -0.000 0.000 0.284 78 N C 1.691 177.200 175.510 -0.001 0.000 1.387 78 N CA -0.428 52.621 53.050 -0.001 0.000 0.961 78 N CB 0.147 38.634 38.487 -0.001 0.000 1.356 78 N HN -0.107 nan 8.380 nan 0.000 0.491 79 R N 3.539 124.038 120.500 -0.001 0.000 2.344 79 R HA -0.382 3.958 4.340 -0.000 0.000 0.210 79 R C 1.828 178.128 176.300 -0.001 0.000 1.089 79 R CA 2.679 58.779 56.100 -0.001 0.000 0.748 79 R CB -1.203 29.097 30.300 -0.001 0.000 0.934 79 R HN 0.755 nan 8.270 nan 0.000 0.364 80 K N -0.387 120.013 120.400 -0.001 0.000 2.229 80 K HA -0.237 4.083 4.320 -0.000 0.000 0.213 80 K C 1.807 178.407 176.600 -0.001 0.000 1.038 80 K CA 3.186 59.473 56.287 -0.001 0.000 0.936 80 K CB -1.192 31.307 32.500 -0.001 0.000 0.771 80 K HN 0.614 nan 8.250 nan 0.000 0.480 81 T N 1.139 115.692 114.554 -0.001 0.000 2.685 81 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 81 T C 1.838 176.537 174.700 -0.002 0.000 1.034 81 T CA 1.780 63.879 62.100 -0.001 0.000 1.149 81 T CB -0.419 68.448 68.868 -0.001 0.000 0.860 81 T HN 0.310 nan 8.240 nan 0.000 0.449 82 I N 0.590 121.159 120.570 -0.002 0.000 2.597 82 I HA -0.170 4.000 4.170 -0.000 0.000 0.262 82 I C 2.040 178.156 176.117 -0.002 0.000 1.194 82 I CA 1.275 62.574 61.300 -0.002 0.000 1.437 82 I CB -0.149 37.850 38.000 -0.002 0.000 1.096 82 I HN 0.184 nan 8.210 nan 0.000 0.451 83 E N -0.335 119.864 120.200 -0.002 0.000 2.693 83 E HA 0.058 4.408 4.350 -0.000 0.000 0.214 83 E C 0.939 177.538 176.600 -0.002 0.000 0.990 83 E CA 0.040 56.439 56.400 -0.002 0.000 1.047 83 E CB 0.294 29.993 29.700 -0.001 0.000 1.039 83 E HN 0.152 nan 8.360 nan 0.000 0.475 84 Q N -0.128 119.671 119.800 -0.002 0.000 2.198 84 Q HA 0.236 4.576 4.340 -0.000 0.000 0.209 84 Q C -0.026 175.973 176.000 -0.002 0.000 0.848 84 Q CA 0.204 56.006 55.803 -0.001 0.000 0.974 84 Q CB 0.898 29.635 28.738 -0.001 0.000 1.115 84 Q HN 0.235 nan 8.270 nan 0.000 0.494 85 L N -2.983 118.239 121.223 -0.002 0.000 2.304 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.247 85 L C 1.495 178.363 176.870 -0.003 0.000 1.110 85 L CA 0.184 55.022 54.840 -0.003 0.000 1.249 85 L CB -0.837 41.220 42.059 -0.003 0.000 2.495 85 L HN -0.018 nan 8.230 nan 0.000 0.543 86 M N 0.283 119.882 119.600 -0.003 0.000 2.539 86 M HA -0.024 4.456 4.480 -0.000 0.000 0.261 86 M C -0.014 176.284 176.300 -0.003 0.000 1.069 86 M CA 1.515 56.813 55.300 -0.003 0.000 1.081 86 M CB -0.020 32.579 32.600 -0.003 0.000 1.412 86 M HN 0.393 nan 8.290 nan 0.000 0.482 87 T N -0.378 114.174 114.554 -0.003 0.000 3.684 87 T HA 0.293 4.643 4.350 -0.000 0.000 0.317 87 T C -0.002 174.697 174.700 -0.002 0.000 0.922 87 T CA -0.341 61.757 62.100 -0.002 0.000 0.999 87 T CB 0.221 69.087 68.868 -0.002 0.000 1.204 87 T HN 0.230 nan 8.240 nan 0.000 0.534 88 L N 2.671 123.893 121.223 -0.002 0.000 3.025 88 L HA 0.368 4.708 4.340 -0.000 0.000 0.307 88 L C -0.392 176.477 176.870 -0.002 0.000 1.303 88 L CA -0.634 54.205 54.840 -0.002 0.000 0.817 88 L CB 0.314 42.372 42.059 -0.002 0.000 1.227 88 L HN 0.288 nan 8.230 nan 0.000 0.571 89 D N -0.081 120.318 120.400 -0.003 0.000 2.385 89 D HA 0.518 5.158 4.640 -0.000 0.000 0.254 89 D C 0.481 176.779 176.300 -0.003 0.000 1.053 89 D CA -0.485 53.513 54.000 -0.003 0.000 0.992 89 D CB 2.892 43.690 40.800 -0.004 0.000 1.145 89 D HN 0.074 nan 8.370 nan 0.000 0.523 90 L N -1.867 119.354 121.223 -0.003 0.000 3.712 90 L HA 0.127 4.467 4.340 -0.000 0.000 0.357 90 L C -1.611 175.258 176.870 -0.002 0.000 1.071 90 L CA -0.569 54.270 54.840 -0.002 0.000 1.346 90 L CB -0.013 42.045 42.059 -0.001 0.000 1.923 90 L HN 0.365 nan 8.230 nan 0.000 0.621 91 P HA 0.121 nan 4.420 nan 0.000 0.312 91 P C 0.316 177.616 177.300 -0.001 0.000 1.307 91 P CA 0.341 63.439 63.100 -0.002 0.000 0.738 91 P CB 1.077 32.774 31.700 -0.005 0.000 1.422 92 T N -4.362 110.193 114.554 0.001 0.000 3.172 92 T HA 0.163 4.513 4.350 -0.000 0.000 0.261 92 T C 1.118 175.822 174.700 0.007 0.000 0.854 92 T CA 0.578 62.680 62.100 0.003 0.000 0.848 92 T CB -1.049 67.823 68.868 0.005 0.000 1.267 92 T HN 0.483 nan 8.240 nan 0.000 0.581 93 G N 1.692 110.498 108.800 0.011 0.000 3.562 93 G HA2 0.537 4.497 3.960 -0.000 0.000 0.279 93 G HA3 0.537 4.497 3.960 -0.000 0.000 0.279 93 G C 0.020 174.927 174.900 0.013 0.000 1.314 93 G CA 0.229 45.344 45.100 0.025 0.000 1.189 93 G HN 0.473 nan 8.290 nan 0.000 0.562 94 V N -1.163 118.748 119.914 -0.006 0.000 3.277 94 V HA 0.648 4.768 4.120 -0.000 0.000 0.313 94 V C -1.445 174.635 176.094 -0.023 0.000 1.574 94 V CA -0.936 61.352 62.300 -0.021 0.000 0.966 94 V CB 1.994 33.805 31.823 -0.020 0.000 1.027 94 V HN 0.347 nan 8.190 nan 0.000 0.484 95 E N 1.118 121.304 120.200 -0.024 0.000 2.388 95 E HA 0.298 4.648 4.350 -0.000 0.000 0.280 95 E C -1.074 175.516 176.600 -0.017 0.000 1.019 95 E CA -0.714 55.673 56.400 -0.021 0.000 0.806 95 E CB 1.701 31.385 29.700 -0.027 0.000 1.246 95 E HN 0.869 nan 8.360 nan 0.000 0.443 96 I N 0.028 120.589 120.570 -0.014 0.000 2.349 96 I HA 0.270 4.440 4.170 -0.000 0.000 0.302 96 I C -0.314 175.796 176.117 -0.011 0.000 1.180 96 I CA -0.222 61.071 61.300 -0.011 0.000 1.405 96 I CB -0.013 37.982 38.000 -0.009 0.000 1.474 96 I HN 0.152 nan 8.210 nan 0.000 0.632 97 E N 6.691 126.885 120.200 -0.011 0.000 2.052 97 E HA 0.404 4.754 4.350 -0.000 0.000 0.283 97 E C -0.596 175.999 176.600 -0.007 0.000 1.071 97 E CA -0.410 55.985 56.400 -0.010 0.000 0.851 97 E CB 1.767 31.461 29.700 -0.010 0.000 1.066 97 E HN 0.551 nan 8.360 nan 0.000 0.396 98 I N 2.990 123.556 120.570 -0.007 0.000 2.474 98 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 98 I C 0.520 176.634 176.117 -0.005 0.000 1.005 98 I CA -0.358 60.939 61.300 -0.005 0.000 1.113 98 I CB 1.350 39.347 38.000 -0.005 0.000 1.289 98 I HN 0.156 nan 8.210 nan 0.000 0.436 99 K N 1.877 122.275 120.400 -0.004 0.000 2.152 99 K HA 0.721 5.041 4.320 -0.000 0.000 0.257 99 K C -0.856 175.742 176.600 -0.002 0.000 0.961 99 K CA -0.736 55.549 56.287 -0.003 0.000 0.816 99 K CB 2.183 34.681 32.500 -0.003 0.000 1.501 99 K HN 0.571 nan 8.250 nan 0.000 0.417 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658