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 2hb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVLEEMNLPG RWKPKIIXXI DATA SEQUENCE GGLIKVRQYD QIPIEICGHK AIGTVLIGPT PANIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 0.680 120.498 119.800 0.030 0.000 2.327 2 Q HA 0.669 5.009 4.340 -0.000 0.000 0.270 2 Q C -1.246 174.775 176.000 0.035 0.000 1.022 2 Q CA -0.582 55.238 55.803 0.029 0.000 0.773 2 Q CB 1.065 29.826 28.738 0.037 0.000 1.251 2 Q HN 0.364 nan 8.270 nan 0.000 0.457 3 I N 3.360 123.947 120.570 0.028 0.000 2.404 3 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 3 I C 0.441 176.580 176.117 0.036 0.000 0.992 3 I CA -0.747 60.574 61.300 0.034 0.000 1.149 3 I CB 1.971 39.982 38.000 0.019 0.000 1.315 3 I HN 0.654 nan 8.210 nan 0.000 0.446 4 T N 3.386 117.979 114.554 0.066 0.000 2.902 4 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 4 T C 0.377 175.074 174.700 -0.004 0.000 0.992 4 T CA -0.722 61.413 62.100 0.060 0.000 1.015 4 T CB 1.384 70.388 68.868 0.228 0.000 1.044 4 T HN 0.472 nan 8.240 nan 0.000 0.520 5 L N 0.312 121.440 121.223 -0.159 0.000 2.872 5 L HA 0.310 4.650 4.340 -0.000 0.000 0.245 5 L C 1.074 177.803 176.870 -0.235 0.000 1.211 5 L CA -0.549 54.180 54.840 -0.185 0.000 1.013 5 L CB -0.350 41.580 42.059 -0.217 0.000 1.326 5 L HN 0.771 nan 8.230 nan 0.000 0.525 6 W N 1.731 123.026 121.300 -0.008 0.000 2.392 6 W HA -0.114 4.546 4.660 -0.000 0.000 0.279 6 W C 1.300 177.814 176.519 -0.008 0.000 1.225 6 W CA 0.616 57.956 57.345 -0.008 0.000 1.233 6 W CB 0.186 29.643 29.460 -0.005 0.000 1.122 6 W HN 0.140 nan 8.180 nan 0.000 0.561 7 K N -0.645 119.851 120.400 0.160 0.000 2.433 7 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 7 K C -0.374 176.250 176.600 0.040 0.000 1.015 7 K CA -1.124 55.219 56.287 0.094 0.000 0.860 7 K CB 0.921 33.479 32.500 0.096 0.000 1.359 7 K HN -0.310 nan 8.250 nan 0.000 0.452 8 R N 1.719 122.234 120.500 0.025 0.000 2.502 8 R HA 0.049 4.389 4.340 -0.000 0.000 0.292 8 R C -1.888 174.419 176.300 0.011 0.000 0.998 8 R CA -1.064 55.041 56.100 0.008 0.000 1.056 8 R CB -0.089 30.215 30.300 0.006 0.000 0.939 8 R HN 0.464 nan 8.270 nan 0.000 0.411 9 P HA 0.030 nan 4.420 nan 0.000 0.256 9 P C -0.715 176.587 177.300 0.005 0.000 1.688 9 P CA 0.294 63.397 63.100 0.005 0.000 1.162 9 P CB 0.112 31.809 31.700 -0.005 0.000 1.870 10 L N 3.674 124.902 121.223 0.010 0.000 2.292 10 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 10 L C 0.953 177.829 176.870 0.009 0.000 1.065 10 L CA -0.812 54.033 54.840 0.007 0.000 0.806 10 L CB 1.601 43.664 42.059 0.008 0.000 1.175 10 L HN 0.146 nan 8.230 nan 0.000 0.431 11 V N -0.613 119.305 119.914 0.007 0.000 3.158 11 V HA 0.658 4.778 4.120 -0.000 0.000 0.311 11 V C -0.206 175.893 176.094 0.008 0.000 1.181 11 V CA -0.643 61.663 62.300 0.009 0.000 1.054 11 V CB 1.993 33.821 31.823 0.009 0.000 1.085 11 V HN 0.617 nan 8.190 nan 0.000 0.446 12 T N 3.185 117.746 114.554 0.011 0.000 2.795 12 T HA 0.735 5.085 4.350 -0.000 0.000 0.282 12 T C -0.237 174.469 174.700 0.010 0.000 0.980 12 T CA -0.119 61.986 62.100 0.009 0.000 1.012 12 T CB 0.731 69.605 68.868 0.010 0.000 0.936 12 T HN 0.915 nan 8.240 nan 0.000 0.457 13 I N 0.174 120.746 120.570 0.004 0.000 2.509 13 I HA 0.675 4.845 4.170 -0.000 0.000 0.293 13 I C -0.559 175.557 176.117 -0.002 0.000 1.020 13 I CA -1.168 60.135 61.300 0.004 0.000 1.088 13 I CB 1.971 39.970 38.000 -0.001 0.000 1.267 13 I HN 0.369 nan 8.210 nan 0.000 0.430 14 K N 7.066 127.466 120.400 0.000 0.000 2.263 14 K HA 0.682 5.002 4.320 -0.000 0.000 0.272 14 K C -1.521 175.072 176.600 -0.012 0.000 1.033 14 K CA -0.597 55.686 56.287 -0.006 0.000 0.884 14 K CB 1.550 34.049 32.500 -0.001 0.000 1.107 14 K HN 0.849 nan 8.250 nan 0.000 0.460 15 I N 2.637 123.192 120.570 -0.024 0.000 2.692 15 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 15 I C 0.323 176.410 176.117 -0.050 0.000 1.200 15 I CA -0.038 61.240 61.300 -0.037 0.000 1.036 15 I CB 1.844 39.816 38.000 -0.048 0.000 1.258 15 I HN 0.873 nan 8.210 nan 0.000 0.421 16 G N 4.505 113.271 108.800 -0.056 0.000 2.258 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.274 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.274 16 G C 1.096 175.973 174.900 -0.038 0.000 1.021 16 G CA 0.732 45.797 45.100 -0.059 0.000 0.798 16 G HN 2.106 nan 8.290 nan 0.000 0.507 17 G N -2.002 106.782 108.800 -0.027 0.000 2.245 17 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 17 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 17 G C 0.430 175.319 174.900 -0.018 0.000 0.985 17 G CA 1.351 46.440 45.100 -0.018 0.000 0.625 17 G HN 1.223 nan 8.290 nan 0.000 0.536 18 Q N -0.266 119.519 119.800 -0.024 0.000 2.205 18 Q HA 0.763 5.103 4.340 -0.000 0.000 0.249 18 Q C 0.208 176.196 176.000 -0.019 0.000 0.948 18 Q CA -0.624 55.166 55.803 -0.022 0.000 0.895 18 Q CB 1.628 30.350 28.738 -0.028 0.000 1.249 18 Q HN 0.365 nan 8.270 nan 0.000 0.458 19 L N 1.133 122.347 121.223 -0.014 0.000 2.334 19 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 19 L C -0.213 176.649 176.870 -0.012 0.000 1.036 19 L CA -0.587 54.247 54.840 -0.011 0.000 0.807 19 L CB 1.203 43.258 42.059 -0.006 0.000 1.231 19 L HN 0.504 nan 8.230 nan 0.000 0.438 20 K N 1.354 121.748 120.400 -0.011 0.000 2.555 20 K HA 0.388 4.708 4.320 -0.000 0.000 0.279 20 K C -1.523 175.073 176.600 -0.007 0.000 0.986 20 K CA -0.997 55.284 56.287 -0.011 0.000 0.880 20 K CB 2.497 34.987 32.500 -0.018 0.000 1.474 20 K HN 0.361 nan 8.250 nan 0.000 0.433 21 E N 1.168 121.364 120.200 -0.006 0.000 2.109 21 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 21 E C -1.031 175.566 176.600 -0.005 0.000 0.954 21 E CA -0.429 55.969 56.400 -0.003 0.000 0.779 21 E CB 1.797 31.496 29.700 -0.001 0.000 1.093 21 E HN 0.646 nan 8.360 nan 0.000 0.401 22 A N 2.921 125.739 122.820 -0.003 0.000 2.386 22 A HA 0.677 4.997 4.320 -0.000 0.000 0.308 22 A C -1.088 176.494 177.584 -0.003 0.000 1.128 22 A CA -0.773 51.262 52.037 -0.005 0.000 0.789 22 A CB 1.157 20.154 19.000 -0.006 0.000 1.325 22 A HN 0.469 nan 8.150 nan 0.000 0.437 23 L N 1.328 122.548 121.223 -0.004 0.000 2.282 23 L HA 0.575 4.915 4.340 -0.000 0.000 0.288 23 L C -0.678 176.188 176.870 -0.007 0.000 1.033 23 L CA -0.260 54.577 54.840 -0.005 0.000 0.807 23 L CB 0.723 42.778 42.059 -0.006 0.000 1.209 23 L HN 0.569 nan 8.230 nan 0.000 0.423 24 I N 4.811 125.376 120.570 -0.008 0.000 2.505 24 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 24 I C -0.366 175.743 176.117 -0.012 0.000 1.104 24 I CA 0.336 61.629 61.300 -0.011 0.000 1.387 24 I CB 0.305 38.297 38.000 -0.013 0.000 1.404 24 I HN 0.612 nan 8.210 nan 0.000 0.528 25 D N 5.362 125.755 120.400 -0.011 0.000 2.446 25 D HA 0.093 4.733 4.640 -0.000 0.000 0.251 25 D C 1.157 177.451 176.300 -0.010 0.000 1.137 25 D CA -0.428 53.565 54.000 -0.012 0.000 0.890 25 D CB 1.226 42.020 40.800 -0.010 0.000 1.071 25 D HN 0.627 nan 8.370 nan 0.000 0.528 26 T N -0.294 114.253 114.554 -0.012 0.000 3.051 26 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 26 T C 1.599 176.295 174.700 -0.007 0.000 1.127 26 T CA 0.753 62.849 62.100 -0.008 0.000 1.107 26 T CB 0.048 68.913 68.868 -0.006 0.000 0.898 26 T HN 0.286 nan 8.240 nan 0.000 0.517 27 G N 0.379 109.173 108.800 -0.010 0.000 3.141 27 G HA2 0.545 4.505 3.960 -0.000 0.000 0.218 27 G HA3 0.545 4.505 3.960 -0.000 0.000 0.218 27 G C 0.299 175.196 174.900 -0.006 0.000 1.170 27 G CA -0.002 45.093 45.100 -0.009 0.000 0.769 27 G HN 0.821 nan 8.290 nan 0.000 0.546 28 A N 0.200 123.017 122.820 -0.004 0.000 2.318 28 A HA 0.565 4.885 4.320 -0.000 0.000 0.317 28 A C 0.545 178.130 177.584 0.001 0.000 1.159 28 A CA -0.541 51.495 52.037 -0.002 0.000 0.799 28 A CB 1.165 20.163 19.000 -0.002 0.000 1.194 28 A HN 0.029 nan 8.150 nan 0.000 0.479 29 D N 0.868 121.270 120.400 0.003 0.000 2.149 29 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 29 D C -0.063 176.242 176.300 0.008 0.000 0.972 29 D CA 1.453 55.457 54.000 0.006 0.000 0.835 29 D CB 0.253 41.057 40.800 0.007 0.000 0.966 29 D HN 0.613 nan 8.370 nan 0.000 0.476 30 D N -0.190 120.215 120.400 0.009 0.000 2.392 30 D HA 0.283 4.923 4.640 -0.000 0.000 0.246 30 D C -0.299 176.007 176.300 0.011 0.000 1.013 30 D CA -0.254 53.754 54.000 0.013 0.000 0.993 30 D CB 1.687 42.498 40.800 0.018 0.000 1.219 30 D HN -0.246 nan 8.370 nan 0.000 0.538 31 T N 0.444 115.007 114.554 0.015 0.000 2.767 31 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 31 T C -0.549 174.159 174.700 0.014 0.000 0.973 31 T CA -0.526 61.581 62.100 0.012 0.000 0.996 31 T CB 1.181 70.056 68.868 0.013 0.000 0.927 31 T HN 0.099 nan 8.240 nan 0.000 0.456 32 V N 6.251 126.169 119.914 0.006 0.000 2.569 32 V HA 0.593 4.713 4.120 -0.000 0.000 0.301 32 V C -1.216 174.874 176.094 -0.006 0.000 1.044 32 V CA -0.732 61.570 62.300 0.004 0.000 0.874 32 V CB 1.053 32.878 31.823 0.003 0.000 1.002 32 V HN 0.774 nan 8.190 nan 0.000 0.424 33 L N 5.177 126.392 121.223 -0.013 0.000 2.332 33 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 33 L C 0.311 177.163 176.870 -0.029 0.000 1.016 33 L CA -0.854 53.972 54.840 -0.023 0.000 0.809 33 L CB 1.736 43.774 42.059 -0.034 0.000 1.280 33 L HN 0.737 nan 8.230 nan 0.000 0.447 34 E N 1.195 121.377 120.200 -0.030 0.000 2.392 34 E HA -0.028 4.322 4.350 -0.000 0.000 0.256 34 E C -0.481 176.093 176.600 -0.044 0.000 1.145 34 E CA -0.513 55.867 56.400 -0.032 0.000 0.929 34 E CB 0.785 30.469 29.700 -0.027 0.000 0.998 34 E HN 0.463 nan 8.360 nan 0.000 0.442 35 E N 1.431 121.603 120.200 -0.046 0.000 2.765 35 E HA 0.010 4.360 4.350 -0.000 0.000 0.256 35 E C -0.204 176.360 176.600 -0.059 0.000 0.935 35 E CA 0.783 57.149 56.400 -0.056 0.000 0.954 35 E CB -0.099 29.571 29.700 -0.050 0.000 0.908 35 E HN 0.538 nan 8.360 nan 0.000 0.500 36 M N 2.145 121.699 119.600 -0.077 0.000 2.773 36 M HA 0.467 4.947 4.480 -0.000 0.000 0.270 36 M C -1.273 174.968 176.300 -0.098 0.000 1.238 36 M CA -1.111 54.141 55.300 -0.080 0.000 0.832 36 M CB 1.501 34.047 32.600 -0.090 0.000 1.672 36 M HN 0.164 nan 8.290 nan 0.000 0.480 37 N N 1.300 119.949 118.700 -0.084 0.000 2.462 37 N HA 0.630 5.370 4.740 -0.000 0.000 0.242 37 N C -1.974 173.464 175.510 -0.120 0.000 1.010 37 N CA -0.177 52.828 53.050 -0.074 0.000 0.939 37 N CB 0.643 39.110 38.487 -0.033 0.000 1.127 37 N HN 0.647 nan 8.380 nan 0.000 0.509 38 L N 4.173 125.277 121.223 -0.198 0.000 2.334 38 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 38 L C -1.892 174.934 176.870 -0.073 0.000 1.014 38 L CA -1.831 52.832 54.840 -0.295 0.000 0.815 38 L CB 2.150 43.706 42.059 -0.840 0.000 1.268 38 L HN 0.443 nan 8.230 nan 0.000 0.428 39 P HA 0.513 nan 4.420 nan 0.000 0.290 39 P C -0.318 177.108 177.300 0.209 0.000 1.276 39 P CA 0.063 63.227 63.100 0.105 0.000 0.808 39 P CB 1.806 33.539 31.700 0.054 0.000 0.966 40 G N 2.125 111.076 108.800 0.251 0.000 2.371 40 G HA2 0.027 3.987 3.960 -0.000 0.000 0.663 40 G HA3 0.027 3.987 3.960 -0.000 0.000 0.663 40 G C -0.959 174.105 174.900 0.274 0.000 1.311 40 G CA -0.940 44.312 45.100 0.253 0.000 0.985 40 G HN 0.868 nan 8.290 nan 0.000 0.566 41 R N -0.434 120.134 120.500 0.114 0.000 2.528 41 R HA 0.805 5.145 4.340 -0.000 0.000 0.271 41 R C 0.219 176.450 176.300 -0.115 0.000 1.056 41 R CA -0.372 55.679 56.100 -0.082 0.000 1.117 41 R CB 1.230 31.453 30.300 -0.129 0.000 1.085 41 R HN 1.158 nan 8.270 nan 0.000 0.530 42 W N 0.049 121.151 121.300 -0.329 0.000 3.018 42 W HA 0.515 5.175 4.660 0.000 0.000 0.352 42 W C -1.634 174.713 176.519 -0.286 0.000 1.230 42 W CA -1.235 55.790 57.345 -0.533 0.000 1.162 42 W CB 0.895 29.657 29.460 -1.163 0.000 1.483 42 W HN 0.740 nan 8.180 nan 0.000 0.584 43 K N 1.011 121.496 120.400 0.141 0.000 2.435 43 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 43 K C -2.838 173.964 176.600 0.337 0.000 0.954 43 K CA -1.790 54.544 56.287 0.078 0.000 0.820 43 K CB 2.708 35.199 32.500 -0.015 0.000 1.292 43 K HN 0.024 nan 8.250 nan 0.000 0.436 44 P HA 0.109 nan 4.420 nan 0.000 0.271 44 P C -1.340 176.036 177.300 0.126 0.000 1.218 44 P CA -0.164 63.088 63.100 0.253 0.000 0.780 44 P CB 0.986 32.804 31.700 0.197 0.000 0.901 45 K N 2.628 123.082 120.400 0.091 0.000 2.523 45 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 45 K C -1.240 175.382 176.600 0.036 0.000 0.932 45 K CA -0.780 55.539 56.287 0.054 0.000 0.812 45 K CB 1.791 34.321 32.500 0.050 0.000 1.326 45 K HN 0.395 nan 8.250 nan 0.000 0.433 46 I N 6.602 127.188 120.570 0.028 0.000 2.382 46 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 46 I C 0.052 176.177 176.117 0.014 0.000 1.007 46 I CA -0.744 60.567 61.300 0.019 0.000 1.142 46 I CB 1.074 39.085 38.000 0.018 0.000 1.289 46 I HN 0.549 nan 8.210 nan 0.000 0.453 51 G N 0.480 109.278 108.800 -0.003 0.000 2.601 51 G HA2 0.316 4.276 3.960 -0.000 0.000 0.252 51 G HA3 0.316 4.276 3.960 -0.000 0.000 0.252 51 G C 0.930 175.828 174.900 -0.002 0.000 1.294 51 G CA 0.405 45.503 45.100 -0.003 0.000 0.912 51 G HN 2.436 nan 8.290 nan 0.000 0.574 52 G N -1.290 107.509 108.800 -0.002 0.000 2.666 52 G HA2 0.598 4.558 3.960 -0.000 0.000 0.207 52 G HA3 0.598 4.558 3.960 -0.000 0.000 0.207 52 G C 0.483 175.383 174.900 -0.000 0.000 1.481 52 G CA -0.480 44.620 45.100 -0.001 0.000 1.071 52 G HN 0.976 nan 8.290 nan 0.000 0.572 53 L N 0.647 121.871 121.223 0.001 0.000 2.426 53 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 53 L C 0.129 177.000 176.870 0.001 0.000 1.169 53 L CA 0.051 54.892 54.840 0.002 0.000 0.836 53 L CB 0.616 42.677 42.059 0.004 0.000 1.112 53 L HN 0.451 nan 8.230 nan 0.000 0.465 54 I N -0.960 119.610 120.570 0.000 0.000 2.865 54 I HA 0.507 4.677 4.170 -0.000 0.000 0.302 54 I C -0.989 175.126 176.117 -0.002 0.000 1.140 54 I CA -1.108 60.190 61.300 -0.003 0.000 1.021 54 I CB 2.157 40.153 38.000 -0.007 0.000 1.233 54 I HN 0.447 nan 8.210 nan 0.000 0.427 55 K N 3.656 124.053 120.400 -0.005 0.000 2.143 55 K HA 0.728 5.048 4.320 -0.000 0.000 0.272 55 K C -0.549 176.035 176.600 -0.026 0.000 1.001 55 K CA -0.695 55.590 56.287 -0.004 0.000 0.915 55 K CB 2.301 34.802 32.500 0.002 0.000 1.047 55 K HN 0.619 nan 8.250 nan 0.000 0.458 56 V N -0.817 119.080 119.914 -0.028 0.000 3.165 56 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 56 V C -1.181 174.855 176.094 -0.097 0.000 1.267 56 V CA -1.360 60.903 62.300 -0.061 0.000 1.067 56 V CB 1.958 33.766 31.823 -0.025 0.000 1.082 56 V HN 0.700 nan 8.190 nan 0.000 0.451 57 R N 1.225 121.632 120.500 -0.156 0.000 2.343 57 R HA 0.500 4.840 4.340 -0.000 0.000 0.320 57 R C -0.876 175.420 176.300 -0.006 0.000 0.956 57 R CA -0.459 55.490 56.100 -0.252 0.000 0.836 57 R CB 1.991 31.826 30.300 -0.775 0.000 1.151 57 R HN 0.894 nan 8.270 nan 0.000 0.450 58 Q N 3.648 123.483 119.800 0.058 0.000 2.349 58 Q HA 0.183 4.523 4.340 -0.000 0.000 0.254 58 Q C -1.377 174.671 176.000 0.081 0.000 0.980 58 Q CA -0.336 55.530 55.803 0.105 0.000 0.924 58 Q CB 0.567 29.358 28.738 0.089 0.000 1.209 58 Q HN 0.482 nan 8.270 nan 0.000 0.445 59 Y N 2.346 122.712 120.300 0.111 0.000 2.341 59 Y HA 0.332 4.882 4.550 -0.000 0.000 0.337 59 Y C -0.047 175.899 175.900 0.076 0.000 1.014 59 Y CA -0.724 57.448 58.100 0.120 0.000 1.111 59 Y CB 1.424 39.941 38.460 0.095 0.000 1.194 59 Y HN 0.581 nan 8.280 nan 0.000 0.462 60 D N 1.847 122.370 120.400 0.205 0.000 2.272 60 D HA 0.196 4.836 4.640 -0.000 0.000 0.247 60 D C -0.434 175.934 176.300 0.115 0.000 0.990 60 D CA -0.450 53.626 54.000 0.127 0.000 0.931 60 D CB 1.344 42.193 40.800 0.081 0.000 1.195 60 D HN 0.588 nan 8.370 nan 0.000 0.477 61 Q N -0.110 119.737 119.800 0.080 0.000 2.435 61 Q HA -0.178 4.162 4.340 -0.000 0.000 0.312 61 Q C -0.395 175.644 176.000 0.065 0.000 1.333 61 Q CA 0.389 56.229 55.803 0.062 0.000 0.883 61 Q CB -0.949 27.822 28.738 0.054 0.000 1.170 61 Q HN 0.345 nan 8.270 nan 0.000 0.443 62 I N 0.902 121.511 120.570 0.065 0.000 2.365 62 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 62 I C -1.892 174.240 176.117 0.025 0.000 1.004 62 I CA -2.551 58.775 61.300 0.044 0.000 1.311 62 I CB 0.666 38.681 38.000 0.026 0.000 1.401 62 I HN -0.070 nan 8.210 nan 0.000 0.491 63 P HA 0.377 nan 4.420 nan 0.000 0.279 63 P C -0.880 176.423 177.300 0.005 0.000 1.239 63 P CA -0.142 62.966 63.100 0.013 0.000 0.789 63 P CB 0.855 32.561 31.700 0.011 0.000 0.933 64 I N -1.815 118.762 120.570 0.010 0.000 3.102 64 I HA 0.693 4.863 4.170 -0.000 0.000 0.310 64 I C -1.011 175.117 176.117 0.019 0.000 1.246 64 I CA -1.163 60.142 61.300 0.008 0.000 0.979 64 I CB 2.338 40.342 38.000 0.007 0.000 1.267 64 I HN 0.162 nan 8.210 nan 0.000 0.451 65 E N 2.402 122.614 120.200 0.020 0.000 2.281 65 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 65 E C -1.688 174.935 176.600 0.039 0.000 0.893 65 E CA -0.404 56.017 56.400 0.035 0.000 0.798 65 E CB 2.091 31.805 29.700 0.024 0.000 1.245 65 E HN 0.640 nan 8.360 nan 0.000 0.410 66 I N 3.501 124.108 120.570 0.062 0.000 2.405 66 I HA 0.219 4.389 4.170 -0.000 0.000 0.280 66 I C -0.363 175.809 176.117 0.092 0.000 1.027 66 I CA -0.679 60.653 61.300 0.053 0.000 1.161 66 I CB 1.084 39.100 38.000 0.027 0.000 1.300 66 I HN 0.703 nan 8.210 nan 0.000 0.463 67 C N 4.944 124.291 119.300 0.079 0.000 3.690 67 C HA -0.054 4.406 4.460 -0.000 0.000 0.295 67 C C 1.382 176.472 174.990 0.167 0.000 1.283 67 C CA 0.348 59.428 59.018 0.104 0.000 2.212 67 C CB -2.847 24.956 27.740 0.104 0.000 1.407 67 C HN 1.367 nan 8.230 nan 0.000 0.595 68 G N -0.178 108.672 108.800 0.084 0.000 2.562 68 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.250 68 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.250 68 G C -0.240 174.708 174.900 0.079 0.000 1.269 68 G CA 0.549 45.657 45.100 0.014 0.000 0.919 68 G HN 2.056 nan 8.290 nan 0.000 0.574 69 H N -0.252 118.820 119.070 0.003 0.000 3.115 69 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 69 H C 0.461 175.791 175.328 0.003 0.000 0.859 69 H CA 1.460 57.510 56.048 0.004 0.000 0.932 69 H CB -0.755 29.009 29.762 0.004 0.000 1.548 69 H HN 0.692 nan 8.280 nan 0.000 0.323 70 K N 1.688 122.126 120.400 0.063 0.000 2.258 70 K HA 0.697 5.017 4.320 -0.000 0.000 0.284 70 K C 0.235 176.866 176.600 0.052 0.000 1.051 70 K CA 0.120 56.433 56.287 0.044 0.000 0.923 70 K CB 1.602 34.112 32.500 0.017 0.000 1.046 70 K HN 0.556 nan 8.250 nan 0.000 0.474 71 A N 3.178 126.024 122.820 0.045 0.000 2.569 71 A HA 0.800 5.120 4.320 -0.000 0.000 0.290 71 A C -1.117 176.485 177.584 0.029 0.000 1.136 71 A CA -0.925 51.136 52.037 0.039 0.000 0.710 71 A CB 1.060 20.084 19.000 0.041 0.000 1.303 71 A HN 0.818 nan 8.150 nan 0.000 0.413 72 I N -2.452 118.134 120.570 0.028 0.000 2.828 72 I HA 0.981 5.151 4.170 -0.000 0.000 0.302 72 I C -0.110 176.025 176.117 0.030 0.000 1.101 72 I CA -0.489 60.828 61.300 0.028 0.000 1.031 72 I CB 2.308 40.325 38.000 0.028 0.000 1.231 72 I HN 1.397 nan 8.210 nan 0.000 0.427 73 G N 2.130 110.951 108.800 0.035 0.000 2.320 73 G HA2 0.333 4.293 3.960 -0.000 0.000 0.296 73 G HA3 0.333 4.293 3.960 -0.000 0.000 0.296 73 G C -1.388 173.544 174.900 0.052 0.000 1.306 73 G CA -0.682 44.441 45.100 0.038 0.000 0.836 73 G HN 0.670 nan 8.290 nan 0.000 0.517 74 T N 0.169 114.756 114.554 0.054 0.000 2.869 74 T HA 0.529 4.879 4.350 -0.000 0.000 0.295 74 T C -0.227 174.515 174.700 0.070 0.000 0.987 74 T CA 0.021 62.166 62.100 0.074 0.000 1.109 74 T CB 1.297 70.204 68.868 0.065 0.000 0.932 74 T HN 0.625 nan 8.240 nan 0.000 0.518 75 V N 5.088 125.062 119.914 0.099 0.000 2.531 75 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 75 V C -0.318 175.847 176.094 0.120 0.000 1.034 75 V CA -0.856 61.490 62.300 0.077 0.000 0.865 75 V CB 1.696 33.540 31.823 0.035 0.000 0.995 75 V HN 0.713 nan 8.190 nan 0.000 0.424 76 L N 5.706 126.976 121.223 0.077 0.000 2.275 76 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 76 L C -0.664 176.236 176.870 0.050 0.000 1.046 76 L CA -0.452 54.435 54.840 0.079 0.000 0.805 76 L CB 1.267 43.353 42.059 0.045 0.000 1.193 76 L HN 0.375 nan 8.230 nan 0.000 0.426 77 I N 2.507 123.113 120.570 0.061 0.000 2.378 77 I HA 0.778 4.947 4.170 -0.000 0.000 0.291 77 I C 0.494 176.589 176.117 -0.037 0.000 0.992 77 I CA -0.124 61.176 61.300 0.000 0.000 1.154 77 I CB 1.196 39.191 38.000 -0.007 0.000 1.315 77 I HN 0.765 nan 8.210 nan 0.000 0.448 78 G N 7.642 116.416 108.800 -0.043 0.000 2.340 78 G HA2 0.336 4.296 3.960 -0.000 0.000 0.299 78 G HA3 0.336 4.296 3.960 -0.000 0.000 0.299 78 G C -3.002 171.876 174.900 -0.038 0.000 1.291 78 G CA -0.412 44.657 45.100 -0.051 0.000 0.841 78 G HN 0.289 nan 8.290 nan 0.000 0.500 79 P HA 0.154 nan 4.420 nan 0.000 0.238 79 P C 0.390 177.679 177.300 -0.019 0.000 1.714 79 P CA 0.331 63.416 63.100 -0.025 0.000 0.908 79 P CB -0.344 31.342 31.700 -0.023 0.000 1.893 80 T N 1.552 116.095 114.554 -0.018 0.000 2.901 80 T HA 0.189 4.539 4.350 -0.000 0.000 0.301 80 T C -1.286 173.407 174.700 -0.012 0.000 1.012 80 T CA -1.415 60.677 62.100 -0.013 0.000 1.135 80 T CB 0.434 69.294 68.868 -0.012 0.000 0.936 80 T HN 0.021 nan 8.240 nan 0.000 0.539 81 P HA 0.214 nan 4.420 nan 0.000 0.222 81 P C -0.342 176.953 177.300 -0.009 0.000 1.147 81 P CA 0.467 63.562 63.100 -0.009 0.000 0.790 81 P CB 0.230 31.926 31.700 -0.007 0.000 0.780 82 A N -1.391 121.424 122.820 -0.009 0.000 2.605 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 82 A C -1.200 176.379 177.584 -0.009 0.000 1.062 82 A CA -0.753 51.279 52.037 -0.009 0.000 0.682 82 A CB 0.598 19.593 19.000 -0.007 0.000 1.278 82 A HN -0.229 nan 8.150 nan 0.000 0.410 83 N N 0.789 119.483 118.700 -0.010 0.000 2.468 83 N HA 0.437 5.177 4.740 -0.000 0.000 0.265 83 N C -0.800 174.705 175.510 -0.008 0.000 1.199 83 N CA 0.573 53.617 53.050 -0.010 0.000 0.928 83 N CB 0.342 38.822 38.487 -0.012 0.000 1.059 83 N HN 0.540 nan 8.380 nan 0.000 0.467 84 I N 2.970 123.536 120.570 -0.007 0.000 2.499 84 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 84 I C -0.479 175.636 176.117 -0.004 0.000 1.048 84 I CA -0.763 60.534 61.300 -0.005 0.000 1.062 84 I CB 1.914 39.911 38.000 -0.004 0.000 1.238 84 I HN 0.141 nan 8.210 nan 0.000 0.426 85 I N 5.270 125.838 120.570 -0.004 0.000 2.297 85 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 85 I C 0.867 176.982 176.117 -0.003 0.000 1.033 85 I CA 0.107 61.405 61.300 -0.003 0.000 1.253 85 I CB 0.683 38.680 38.000 -0.005 0.000 1.396 85 I HN 0.624 nan 8.210 nan 0.000 0.476 86 G N 5.795 114.595 108.800 0.000 0.000 2.537 86 G HA2 0.373 4.333 3.960 -0.000 0.000 0.297 86 G HA3 0.373 4.333 3.960 -0.000 0.000 0.297 86 G C 0.917 175.817 174.900 0.000 0.000 1.310 86 G CA -0.500 44.600 45.100 0.001 0.000 1.027 86 G HN 0.571 nan 8.290 nan 0.000 0.505 87 R N -0.368 120.132 120.500 0.001 0.000 2.105 87 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 87 R C 2.426 178.728 176.300 0.003 0.000 1.135 87 R CA 1.745 57.846 56.100 0.001 0.000 0.967 87 R CB -0.458 29.843 30.300 0.002 0.000 0.861 87 R HN 0.800 nan 8.270 nan 0.000 0.442 88 N N 0.571 119.275 118.700 0.007 0.000 2.247 88 N HA -0.208 4.532 4.740 -0.000 0.000 0.189 88 N C 1.496 177.013 175.510 0.011 0.000 1.009 88 N CA 1.365 54.422 53.050 0.011 0.000 0.872 88 N CB -0.203 38.294 38.487 0.016 0.000 0.980 88 N HN 0.234 nan 8.380 nan 0.000 0.436 89 L N -0.703 120.525 121.223 0.008 0.000 2.425 89 L HA 0.227 4.567 4.340 -0.000 0.000 0.215 89 L C 2.064 178.933 176.870 -0.001 0.000 1.065 89 L CA -0.014 54.831 54.840 0.008 0.000 0.842 89 L CB -0.074 41.989 42.059 0.008 0.000 1.033 89 L HN 0.182 nan 8.230 nan 0.000 0.474 90 L N -0.003 121.216 121.223 -0.006 0.000 2.131 90 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 90 L C 2.744 179.604 176.870 -0.018 0.000 1.092 90 L CA 1.884 56.714 54.840 -0.018 0.000 0.759 90 L CB -0.952 41.097 42.059 -0.016 0.000 0.903 90 L HN 0.443 nan 8.230 nan 0.000 0.435 91 T N -3.956 110.593 114.554 -0.007 0.000 2.867 91 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 91 T C 1.797 176.496 174.700 -0.001 0.000 1.057 91 T CA 0.597 62.694 62.100 -0.005 0.000 1.136 91 T CB -0.176 68.692 68.868 0.001 0.000 0.874 91 T HN 0.221 nan 8.240 nan 0.000 0.466 92 Q N 1.219 121.021 119.800 0.004 0.000 2.364 92 Q HA 0.137 4.477 4.340 -0.000 0.000 0.207 92 Q C 2.194 178.206 176.000 0.020 0.000 0.970 92 Q CA 0.856 56.667 55.803 0.014 0.000 0.888 92 Q CB -0.346 28.403 28.738 0.019 0.000 0.951 92 Q HN 0.901 nan 8.270 nan 0.000 0.469 93 I N -5.103 115.466 120.570 -0.003 0.000 4.025 93 I HA 0.421 4.591 4.170 -0.000 0.000 0.336 93 I C 0.729 176.801 176.117 -0.074 0.000 1.390 93 I CA 0.270 61.559 61.300 -0.020 0.000 1.099 93 I CB 0.207 38.158 38.000 -0.080 0.000 1.049 93 I HN 0.043 nan 8.210 nan 0.000 0.394 94 G N 2.075 110.852 108.800 -0.039 0.000 2.246 94 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 94 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 94 G C 0.117 174.977 174.900 -0.066 0.000 1.055 94 G CA 0.158 45.236 45.100 -0.037 0.000 0.851 94 G HN 0.618 nan 8.290 nan 0.000 0.500 95 C N 1.747 121.006 119.300 -0.070 0.000 2.514 95 C HA 0.851 5.311 4.460 -0.000 0.000 0.392 95 C C 1.137 176.106 174.990 -0.035 0.000 1.294 95 C CA 0.719 59.697 59.018 -0.067 0.000 1.957 95 C CB -0.234 27.467 27.740 -0.065 0.000 2.541 95 C HN 1.151 nan 8.230 nan 0.000 0.569 96 T N 4.365 118.903 114.554 -0.028 0.000 2.901 96 T HA 0.626 4.976 4.350 -0.000 0.000 0.293 96 T C -0.891 173.812 174.700 0.004 0.000 1.084 96 T CA -0.805 61.288 62.100 -0.012 0.000 1.008 96 T CB 1.026 69.884 68.868 -0.017 0.000 1.170 96 T HN 0.601 nan 8.240 nan 0.000 0.509 97 L N 1.812 123.050 121.223 0.024 0.000 2.295 97 L HA 0.592 4.932 4.340 -0.000 0.000 0.285 97 L C -0.455 176.457 176.870 0.072 0.000 1.035 97 L CA -0.725 54.158 54.840 0.071 0.000 0.806 97 L CB 1.146 43.272 42.059 0.111 0.000 1.214 97 L HN 0.744 nan 8.230 nan 0.000 0.426 98 N N 3.191 121.957 118.700 0.110 0.000 2.260 98 N HA 0.762 5.502 4.740 -0.000 0.000 0.293 98 N C -1.232 174.390 175.510 0.187 0.000 1.058 98 N CA -0.510 52.566 53.050 0.044 0.000 0.824 98 N CB 2.099 40.590 38.487 0.006 0.000 1.551 98 N HN 0.424 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.941 119.950 -0.015 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574