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 1rpi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 1.464 121.281 119.800 0.028 0.000 2.325 2 Q HA 0.657 4.998 4.340 0.001 0.000 0.262 2 Q C -1.147 174.873 176.000 0.033 0.000 0.968 2 Q CA -0.603 55.217 55.803 0.029 0.000 0.877 2 Q CB 0.951 29.712 28.738 0.039 0.000 1.253 2 Q HN 0.426 nan 8.270 nan 0.000 0.448 3 I N 4.259 124.843 120.570 0.024 0.000 2.355 3 I HA 0.262 4.432 4.170 0.001 0.000 0.288 3 I C 0.385 176.520 176.117 0.029 0.000 0.999 3 I CA -0.709 60.608 61.300 0.029 0.000 1.163 3 I CB 1.702 39.709 38.000 0.011 0.000 1.316 3 I HN 0.688 nan 8.210 nan 0.000 0.454 4 T N 3.511 118.104 114.554 0.066 0.000 2.816 4 T HA 0.446 4.796 4.350 0.001 0.000 0.282 4 T C 0.509 175.206 174.700 -0.006 0.000 0.993 4 T CA -0.574 61.557 62.100 0.052 0.000 0.994 4 T CB 1.310 70.310 68.868 0.221 0.000 1.025 4 T HN 0.473 nan 8.240 nan 0.000 0.529 5 L N 0.037 121.145 121.223 -0.191 0.000 2.965 5 L HA 0.310 4.650 4.340 0.001 0.000 0.254 5 L C 1.132 177.866 176.870 -0.226 0.000 1.220 5 L CA -0.567 54.155 54.840 -0.197 0.000 1.023 5 L CB -0.262 41.655 42.059 -0.236 0.000 1.355 5 L HN 0.773 nan 8.230 nan 0.000 0.545 6 W N 0.242 121.532 121.300 -0.016 0.000 2.350 6 W HA -0.114 4.546 4.660 0.001 0.000 0.289 6 W C 1.307 177.818 176.519 -0.014 0.000 1.215 6 W CA 0.377 57.713 57.345 -0.015 0.000 1.236 6 W CB 0.027 29.480 29.460 -0.011 0.000 1.130 6 W HN 0.173 nan 8.180 nan 0.000 0.541 7 Q N -0.170 119.739 119.800 0.182 0.000 2.378 7 Q HA 0.347 4.687 4.340 0.001 0.000 0.276 7 Q C -0.188 175.837 176.000 0.043 0.000 1.083 7 Q CA -1.205 54.658 55.803 0.100 0.000 0.856 7 Q CB 0.647 29.441 28.738 0.093 0.000 1.383 7 Q HN 0.029 nan 8.270 nan 0.000 0.458 8 R N 2.260 122.776 120.500 0.026 0.000 2.502 8 R HA 0.051 4.391 4.340 0.001 0.000 0.292 8 R C -1.787 174.517 176.300 0.008 0.000 0.998 8 R CA -0.748 55.356 56.100 0.007 0.000 1.056 8 R CB -0.133 30.171 30.300 0.005 0.000 0.939 8 R HN 0.258 nan 8.270 nan 0.000 0.411 9 P HA 0.074 nan 4.420 nan 0.000 0.244 9 P C -0.460 176.839 177.300 -0.002 0.000 1.769 9 P CA 0.237 63.337 63.100 -0.001 0.000 1.102 9 P CB -0.025 31.668 31.700 -0.012 0.000 1.937 10 I N 3.219 123.791 120.570 0.003 0.000 2.371 10 I HA 0.194 4.365 4.170 0.001 0.000 0.290 10 I C 0.968 177.086 176.117 0.003 0.000 1.028 10 I CA -0.630 60.671 61.300 0.002 0.000 1.345 10 I CB 1.441 39.443 38.000 0.004 0.000 1.407 10 I HN 0.094 nan 8.210 nan 0.000 0.501 11 V N 1.937 121.851 119.914 -0.001 0.000 3.126 11 V HA 0.595 4.716 4.120 0.001 0.000 0.314 11 V C -0.091 176.004 176.094 0.001 0.000 1.138 11 V CA -0.624 61.676 62.300 0.000 0.000 1.034 11 V CB 1.785 33.605 31.823 -0.006 0.000 1.075 11 V HN 0.612 nan 8.190 nan 0.000 0.442 12 T N 3.878 118.435 114.554 0.005 0.000 2.806 12 T HA 0.685 5.035 4.350 0.001 0.000 0.290 12 T C -0.065 174.639 174.700 0.007 0.000 0.966 12 T CA 0.102 62.205 62.100 0.006 0.000 1.060 12 T CB 0.442 69.316 68.868 0.009 0.000 0.927 12 T HN 0.896 nan 8.240 nan 0.000 0.485 13 I N -0.083 120.490 120.570 0.004 0.000 2.603 13 I HA 0.699 4.870 4.170 0.001 0.000 0.300 13 I C -0.418 175.701 176.117 0.003 0.000 1.017 13 I CA -1.241 60.062 61.300 0.005 0.000 1.098 13 I CB 1.916 39.916 38.000 0.000 0.000 1.279 13 I HN 0.329 nan 8.210 nan 0.000 0.437 14 K N 5.618 126.022 120.400 0.007 0.000 2.316 14 K HA 0.629 4.950 4.320 0.001 0.000 0.267 14 K C -1.624 174.973 176.600 -0.005 0.000 1.025 14 K CA -0.571 55.717 56.287 0.002 0.000 0.896 14 K CB 1.382 33.886 32.500 0.006 0.000 1.124 14 K HN 0.813 nan 8.250 nan 0.000 0.451 15 I N 3.437 123.998 120.570 -0.015 0.000 2.447 15 I HA 0.364 4.535 4.170 0.001 0.000 0.287 15 I C -0.038 176.059 176.117 -0.034 0.000 1.023 15 I CA 0.112 61.397 61.300 -0.025 0.000 1.083 15 I CB 1.497 39.476 38.000 -0.035 0.000 1.245 15 I HN 0.859 nan 8.210 nan 0.000 0.434 16 G N 5.244 114.025 108.800 -0.032 0.000 2.325 16 G HA2 -0.062 3.899 3.960 0.001 0.000 0.274 16 G HA3 -0.062 3.899 3.960 0.001 0.000 0.274 16 G C 0.875 175.760 174.900 -0.025 0.000 0.921 16 G CA 0.453 45.534 45.100 -0.033 0.000 1.340 16 G HN 1.953 nan 8.290 nan 0.000 0.447 17 G N -0.393 108.397 108.800 -0.016 0.000 2.341 17 G HA2 -0.171 3.790 3.960 0.001 0.000 0.292 17 G HA3 -0.171 3.790 3.960 0.001 0.000 0.292 17 G C 0.195 175.087 174.900 -0.014 0.000 1.021 17 G CA 1.245 46.338 45.100 -0.012 0.000 0.905 17 G HN 1.393 nan 8.290 nan 0.000 0.508 18 Q N -1.071 118.720 119.800 -0.016 0.000 2.281 18 Q HA 0.462 4.803 4.340 0.001 0.000 0.263 18 Q C -0.497 175.495 176.000 -0.014 0.000 0.989 18 Q CA -0.783 55.010 55.803 -0.017 0.000 0.852 18 Q CB 1.529 30.252 28.738 -0.025 0.000 1.337 18 Q HN 0.273 nan 8.270 nan 0.000 0.418 19 L N 3.231 124.448 121.223 -0.010 0.000 2.292 19 L HA 0.540 4.880 4.340 0.001 0.000 0.284 19 L C -0.115 176.750 176.870 -0.008 0.000 1.065 19 L CA 0.006 54.842 54.840 -0.006 0.000 0.806 19 L CB 0.945 43.002 42.059 -0.003 0.000 1.175 19 L HN 0.470 nan 8.230 nan 0.000 0.431 20 K N 2.438 122.834 120.400 -0.008 0.000 2.439 20 K HA 0.497 4.817 4.320 0.001 0.000 0.260 20 K C -1.289 175.308 176.600 -0.005 0.000 1.032 20 K CA -1.009 55.273 56.287 -0.009 0.000 0.882 20 K CB 2.354 34.846 32.500 -0.014 0.000 1.420 20 K HN 0.396 nan 8.250 nan 0.000 0.455 21 E N 0.655 120.852 120.200 -0.006 0.000 2.171 21 E HA 0.584 4.935 4.350 0.001 0.000 0.271 21 E C -1.168 175.429 176.600 -0.005 0.000 0.916 21 E CA -0.746 55.652 56.400 -0.004 0.000 0.774 21 E CB 2.066 31.764 29.700 -0.003 0.000 1.128 21 E HN 0.635 nan 8.360 nan 0.000 0.403 22 A N 2.487 125.304 122.820 -0.004 0.000 2.539 22 A HA 0.551 4.872 4.320 0.001 0.000 0.296 22 A C -1.377 176.204 177.584 -0.006 0.000 1.073 22 A CA -0.776 51.258 52.037 -0.006 0.000 0.700 22 A CB 1.307 20.303 19.000 -0.006 0.000 1.296 22 A HN 0.475 nan 8.150 nan 0.000 0.405 23 L N 1.838 123.057 121.223 -0.006 0.000 2.276 23 L HA 0.559 4.900 4.340 0.001 0.000 0.286 23 L C -0.782 176.082 176.870 -0.010 0.000 1.061 23 L CA -0.197 54.639 54.840 -0.008 0.000 0.807 23 L CB 0.594 42.648 42.059 -0.008 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.688 126.904 121.223 -0.013 0.000 2.407 24 L HA 0.264 4.604 4.340 0.001 0.000 0.282 24 L C 0.021 176.881 176.870 -0.016 0.000 1.110 24 L CA 0.039 54.870 54.840 -0.015 0.000 0.863 24 L CB -0.173 41.874 42.059 -0.020 0.000 1.207 24 L HN 0.643 nan 8.230 nan 0.000 0.454 25 N N 1.808 120.500 118.700 -0.013 0.000 2.626 25 N HA 0.093 4.833 4.740 0.001 0.000 0.242 25 N C 0.965 176.468 175.510 -0.012 0.000 1.005 25 N CA -0.301 52.741 53.050 -0.014 0.000 0.905 25 N CB 1.362 39.842 38.487 -0.011 0.000 1.128 25 N HN 0.575 nan 8.380 nan 0.000 0.512 26 T N -0.900 113.645 114.554 -0.014 0.000 3.051 26 T HA -0.007 4.343 4.350 0.001 0.000 0.269 26 T C 1.650 176.345 174.700 -0.008 0.000 1.127 26 T CA 0.880 62.974 62.100 -0.009 0.000 1.107 26 T CB -0.137 68.726 68.868 -0.010 0.000 0.898 26 T HN 0.356 nan 8.240 nan 0.000 0.517 27 G N 0.745 109.538 108.800 -0.012 0.000 2.744 27 G HA2 0.454 4.414 3.960 0.001 0.000 0.211 27 G HA3 0.454 4.414 3.960 0.001 0.000 0.211 27 G C 0.451 175.347 174.900 -0.006 0.000 1.143 27 G CA 0.084 45.177 45.100 -0.011 0.000 0.788 27 G HN 0.843 nan 8.290 nan 0.000 0.534 28 A N 0.303 123.121 122.820 -0.003 0.000 2.318 28 A HA 0.554 4.874 4.320 0.001 0.000 0.324 28 A C 0.613 178.201 177.584 0.007 0.000 1.170 28 A CA -0.529 51.509 52.037 0.002 0.000 0.810 28 A CB 1.043 20.044 19.000 0.001 0.000 1.198 28 A HN 0.044 nan 8.150 nan 0.000 0.484 29 D N 0.875 121.283 120.400 0.013 0.000 2.149 29 D HA -0.032 4.608 4.640 0.001 0.000 0.201 29 D C -0.069 176.242 176.300 0.019 0.000 0.972 29 D CA 1.396 55.406 54.000 0.017 0.000 0.835 29 D CB 0.241 41.054 40.800 0.021 0.000 0.966 29 D HN 0.619 nan 8.370 nan 0.000 0.476 30 D N -0.208 120.206 120.400 0.022 0.000 2.414 30 D HA 0.271 4.912 4.640 0.001 0.000 0.241 30 D C -0.329 175.984 176.300 0.023 0.000 1.008 30 D CA -0.320 53.696 54.000 0.026 0.000 1.001 30 D CB 1.598 42.419 40.800 0.035 0.000 1.277 30 D HN -0.269 nan 8.370 nan 0.000 0.538 31 T N 0.613 115.183 114.554 0.027 0.000 2.749 31 T HA 0.439 4.790 4.350 0.001 0.000 0.287 31 T C -0.155 174.561 174.700 0.027 0.000 0.970 31 T CA -0.472 61.641 62.100 0.022 0.000 0.980 31 T CB 0.936 69.817 68.868 0.022 0.000 0.924 31 T HN 0.022 nan 8.240 nan 0.000 0.456 32 V N 5.442 125.367 119.914 0.018 0.000 2.540 32 V HA 0.577 4.698 4.120 0.001 0.000 0.302 32 V C -0.433 175.665 176.094 0.006 0.000 1.035 32 V CA -0.821 61.490 62.300 0.018 0.000 0.873 32 V CB 1.743 33.576 31.823 0.017 0.000 0.992 32 V HN 0.721 nan 8.190 nan 0.000 0.428 33 L N 2.738 123.962 121.223 0.002 0.000 2.370 33 L HA 0.599 4.939 4.340 0.001 0.000 0.266 33 L C 0.033 176.892 176.870 -0.018 0.000 1.002 33 L CA -0.872 53.961 54.840 -0.011 0.000 0.818 33 L CB 2.358 44.404 42.059 -0.021 0.000 1.325 33 L HN 0.526 nan 8.230 nan 0.000 0.418 34 E N 1.353 121.540 120.200 -0.022 0.000 2.415 34 E HA -0.016 4.335 4.350 0.001 0.000 0.262 34 E C -0.352 176.226 176.600 -0.038 0.000 1.038 34 E CA -0.147 56.238 56.400 -0.025 0.000 0.921 34 E CB 0.908 30.595 29.700 -0.022 0.000 0.950 34 E HN 0.374 nan 8.360 nan 0.000 0.438 35 E N 1.632 121.807 120.200 -0.041 0.000 2.900 35 E HA -0.035 4.315 4.350 0.001 0.000 0.259 35 E C -1.217 175.345 176.600 -0.063 0.000 0.918 35 E CA 0.387 56.754 56.400 -0.056 0.000 0.960 35 E CB 0.268 29.936 29.700 -0.052 0.000 0.908 35 E HN 0.213 nan 8.360 nan 0.000 0.511 36 V N 4.681 124.541 119.914 -0.090 0.000 3.012 36 V HA 0.341 4.462 4.120 0.001 0.000 0.307 36 V C -0.973 175.036 176.094 -0.143 0.000 1.166 36 V CA -0.950 61.289 62.300 -0.103 0.000 0.974 36 V CB 2.326 34.086 31.823 -0.106 0.000 1.040 36 V HN 0.741 nan 8.190 nan 0.000 0.428 37 N N 4.857 123.486 118.700 -0.118 0.000 3.331 37 N HA 0.310 5.050 4.740 0.001 0.000 0.303 37 N C -0.181 175.234 175.510 -0.159 0.000 1.326 37 N CA -0.057 52.927 53.050 -0.111 0.000 1.207 37 N CB -0.735 37.720 38.487 -0.052 0.000 1.477 37 N HN 0.661 nan 8.380 nan 0.000 0.541 38 L N 1.947 122.967 121.223 -0.339 0.000 2.514 38 L HA 0.116 4.457 4.340 0.001 0.000 0.280 38 L C -1.477 175.274 176.870 -0.198 0.000 1.223 38 L CA -0.970 53.615 54.840 -0.426 0.000 0.864 38 L CB 0.020 41.499 42.059 -0.966 0.000 1.118 38 L HN 0.190 nan 8.230 nan 0.000 0.494 39 P HA 0.390 nan 4.420 nan 0.000 0.276 39 P C 0.095 177.537 177.300 0.237 0.000 1.252 39 P CA 0.150 63.309 63.100 0.097 0.000 0.802 39 P CB 1.471 33.205 31.700 0.056 0.000 1.035 40 G N 1.034 109.982 108.800 0.247 0.000 2.627 40 G HA2 -0.118 3.843 3.960 0.001 0.000 0.214 40 G HA3 -0.118 3.843 3.960 0.001 0.000 0.214 40 G C -0.577 174.495 174.900 0.288 0.000 1.331 40 G CA -0.348 44.888 45.100 0.226 0.000 0.891 40 G HN 0.939 nan 8.290 nan 0.000 0.539 41 R N -0.201 120.382 120.500 0.138 0.000 2.615 41 R HA 0.694 5.034 4.340 0.001 0.000 0.270 41 R C 0.362 176.660 176.300 -0.004 0.000 1.081 41 R CA 0.095 56.179 56.100 -0.025 0.000 1.154 41 R CB 0.782 31.023 30.300 -0.098 0.000 1.063 41 R HN 1.342 nan 8.270 nan 0.000 0.519 42 W N -0.727 120.427 121.300 -0.243 0.000 3.137 42 W HA 0.500 5.161 4.660 0.001 0.000 0.324 42 W C -1.739 174.614 176.519 -0.276 0.000 1.253 42 W CA -1.238 55.816 57.345 -0.484 0.000 1.183 42 W CB 0.943 29.758 29.460 -1.077 0.000 1.424 42 W HN 0.462 nan 8.180 nan 0.000 0.566 43 K N 2.835 123.267 120.400 0.054 0.000 2.221 43 K HA 0.430 4.751 4.320 0.001 0.000 0.258 43 K C -2.300 174.450 176.600 0.249 0.000 0.944 43 K CA -1.752 54.556 56.287 0.034 0.000 0.823 43 K CB 2.234 34.726 32.500 -0.013 0.000 1.113 43 K HN -0.012 nan 8.250 nan 0.000 0.431 44 P HA -0.004 nan 4.420 nan 0.000 0.268 44 P C -1.249 176.113 177.300 0.103 0.000 1.205 44 P CA -0.004 63.234 63.100 0.231 0.000 0.771 44 P CB 0.682 32.484 31.700 0.171 0.000 0.858 45 K N 2.519 122.968 120.400 0.082 0.000 2.501 45 K HA 0.469 4.790 4.320 0.001 0.000 0.252 45 K C -1.505 175.125 176.600 0.050 0.000 0.934 45 K CA -0.811 55.506 56.287 0.050 0.000 0.797 45 K CB 1.053 33.585 32.500 0.054 0.000 1.270 45 K HN 0.125 nan 8.250 nan 0.000 0.431 46 L N 5.681 126.924 121.223 0.032 0.000 2.275 46 L HA 0.538 4.878 4.340 0.001 0.000 0.288 46 L C -0.091 176.886 176.870 0.179 0.000 1.046 46 L CA -0.252 54.634 54.840 0.076 0.000 0.805 46 L CB 1.102 43.110 42.059 -0.085 0.000 1.193 46 L HN 0.638 nan 8.230 nan 0.000 0.426 47 I N -0.592 120.116 120.570 0.230 0.000 3.206 47 I HA 1.034 5.205 4.170 0.001 0.000 0.313 47 I C 0.785 177.012 176.117 0.184 0.000 1.103 47 I CA -0.377 61.043 61.300 0.200 0.000 0.985 47 I CB 1.795 39.855 38.000 0.100 0.000 1.240 47 I HN 0.686 nan 8.210 nan 0.000 0.464 48 G N 1.255 110.087 108.800 0.054 0.000 2.523 48 G HA2 0.200 4.160 3.960 0.001 0.000 0.271 48 G HA3 0.200 4.160 3.960 0.001 0.000 0.271 48 G C 0.710 175.392 174.900 -0.365 0.000 1.146 48 G CA 0.774 45.814 45.100 -0.101 0.000 0.961 48 G HN 2.357 nan 8.290 nan 0.000 0.549 49 G N -1.272 107.057 108.800 -0.785 0.000 2.796 49 G HA2 0.232 4.193 3.960 0.001 0.000 0.198 49 G HA3 0.232 4.193 3.960 0.001 0.000 0.198 49 G C 0.713 175.151 174.900 -0.769 0.000 1.062 49 G CA 0.854 44.987 45.100 -1.611 0.000 0.752 49 G HN 2.427 nan 8.290 nan 0.000 0.487 50 I N 1.283 121.617 120.570 -0.392 0.000 2.436 50 I HA 0.589 4.760 4.170 0.001 0.000 0.289 50 I C 1.291 177.302 176.117 -0.177 0.000 1.083 50 I CA 1.379 62.543 61.300 -0.225 0.000 1.372 50 I CB 0.812 38.729 38.000 -0.138 0.000 1.408 50 I HN 1.798 nan 8.210 nan 0.000 0.516 51 G N 3.194 111.911 108.800 -0.138 0.000 2.175 51 G HA2 0.189 4.149 3.960 0.001 0.000 0.244 51 G HA3 0.189 4.149 3.960 0.001 0.000 0.244 51 G C 0.687 175.545 174.900 -0.070 0.000 0.982 51 G CA -0.301 44.750 45.100 -0.081 0.000 0.641 51 G HN 2.281 nan 8.290 nan 0.000 0.527 52 G N -1.791 106.930 108.800 -0.132 0.000 2.357 52 G HA2 0.477 4.437 3.960 0.001 0.000 0.643 52 G HA3 0.477 4.437 3.960 0.001 0.000 0.643 52 G C -0.668 174.142 174.900 -0.150 0.000 1.358 52 G CA -0.251 44.828 45.100 -0.035 0.000 0.986 52 G HN 0.988 nan 8.290 nan 0.000 0.620 53 F N -0.615 119.338 119.950 0.005 0.000 2.497 53 F HA 0.750 5.277 4.527 0.000 0.000 0.331 53 F C 0.948 176.751 175.800 0.005 0.000 1.060 53 F CA -0.638 57.365 58.000 0.006 0.000 0.989 53 F CB 2.090 41.095 39.000 0.008 0.000 1.245 53 F HN 0.513 nan 8.300 nan 0.000 0.486 54 V N -0.538 119.494 119.914 0.197 0.000 2.555 54 V HA 0.580 4.700 4.120 0.001 0.000 0.302 54 V C -0.884 175.276 176.094 0.111 0.000 1.038 54 V CA -1.317 61.049 62.300 0.110 0.000 0.887 54 V CB 1.269 33.126 31.823 0.057 0.000 0.991 54 V HN 0.655 nan 8.190 nan 0.000 0.434 55 K N 3.502 123.947 120.400 0.074 0.000 2.156 55 K HA 0.798 5.119 4.320 0.001 0.000 0.271 55 K C -0.393 176.225 176.600 0.030 0.000 0.995 55 K CA -0.630 55.692 56.287 0.059 0.000 0.890 55 K CB 2.051 34.582 32.500 0.051 0.000 1.073 55 K HN 0.822 nan 8.250 nan 0.000 0.454 56 V N -0.880 119.051 119.914 0.027 0.000 3.156 56 V HA 0.577 4.697 4.120 0.001 0.000 0.311 56 V C -0.834 175.241 176.094 -0.032 0.000 1.208 56 V CA -1.443 60.853 62.300 -0.007 0.000 1.063 56 V CB 1.749 33.582 31.823 0.016 0.000 1.098 56 V HN 0.706 nan 8.190 nan 0.000 0.452 57 R N 1.024 121.468 120.500 -0.093 0.000 2.393 57 R HA 0.503 4.843 4.340 0.001 0.000 0.310 57 R C -0.830 175.452 176.300 -0.029 0.000 0.968 57 R CA -0.478 55.526 56.100 -0.160 0.000 0.867 57 R CB 1.924 31.834 30.300 -0.650 0.000 1.124 57 R HN 0.884 nan 8.270 nan 0.000 0.450 58 Q N 3.236 123.042 119.800 0.009 0.000 2.322 58 Q HA 0.188 4.529 4.340 0.001 0.000 0.256 58 Q C -1.406 174.551 176.000 -0.072 0.000 0.960 58 Q CA -0.402 55.419 55.803 0.031 0.000 0.934 58 Q CB 0.666 29.434 28.738 0.050 0.000 1.200 58 Q HN 0.509 nan 8.270 nan 0.000 0.435 59 Y N 2.813 123.179 120.300 0.109 0.000 2.335 59 Y HA 0.269 4.819 4.550 0.001 0.000 0.339 59 Y C -0.049 175.895 175.900 0.074 0.000 0.987 59 Y CA -0.647 57.519 58.100 0.109 0.000 1.140 59 Y CB 1.243 39.749 38.460 0.077 0.000 1.173 59 Y HN 0.605 nan 8.280 nan 0.000 0.486 60 D N 2.185 122.692 120.400 0.179 0.000 2.387 60 D HA 0.115 4.755 4.640 0.001 0.000 0.255 60 D C -0.117 176.252 176.300 0.114 0.000 1.081 60 D CA -0.254 53.816 54.000 0.118 0.000 0.994 60 D CB 0.804 41.647 40.800 0.072 0.000 1.127 60 D HN 0.530 nan 8.370 nan 0.000 0.513 61 Q N -1.341 118.507 119.800 0.080 0.000 2.411 61 Q HA -0.163 4.177 4.340 0.001 0.000 0.305 61 Q C -0.489 175.551 176.000 0.066 0.000 1.273 61 Q CA 0.334 56.175 55.803 0.063 0.000 0.895 61 Q CB -2.127 26.644 28.738 0.054 0.000 1.198 61 Q HN 0.173 nan 8.270 nan 0.000 0.470 62 V N 1.566 121.523 119.914 0.072 0.000 2.530 62 V HA 0.216 4.337 4.120 0.001 0.000 0.282 62 V C -1.710 174.404 176.094 0.034 0.000 1.048 62 V CA -1.220 61.113 62.300 0.055 0.000 0.997 62 V CB 1.014 32.868 31.823 0.052 0.000 0.987 62 V HN 0.144 nan 8.190 nan 0.000 0.477 63 P HA 0.498 nan 4.420 nan 0.000 0.282 63 P C -0.595 176.713 177.300 0.013 0.000 1.262 63 P CA 0.001 63.113 63.100 0.019 0.000 0.773 63 P CB 0.907 32.616 31.700 0.015 0.000 0.879 64 I N 0.586 121.167 120.570 0.018 0.000 2.918 64 I HA 0.432 4.602 4.170 0.001 0.000 0.301 64 I C -1.511 174.621 176.117 0.026 0.000 1.312 64 I CA -1.002 60.307 61.300 0.015 0.000 1.007 64 I CB 2.697 40.703 38.000 0.010 0.000 1.281 64 I HN 0.178 nan 8.210 nan 0.000 0.440 65 E N 6.137 126.352 120.200 0.026 0.000 2.210 65 E HA 0.599 4.950 4.350 0.001 0.000 0.266 65 E C -1.577 175.048 176.600 0.041 0.000 0.883 65 E CA -0.772 55.653 56.400 0.042 0.000 0.761 65 E CB 2.223 31.944 29.700 0.034 0.000 1.156 65 E HN 0.504 nan 8.360 nan 0.000 0.412 66 I N 3.431 124.039 120.570 0.063 0.000 2.476 66 I HA 0.166 4.337 4.170 0.001 0.000 0.281 66 I C -0.376 175.779 176.117 0.063 0.000 1.040 66 I CA -0.705 60.617 61.300 0.036 0.000 1.094 66 I CB 1.365 39.366 38.000 0.001 0.000 1.219 66 I HN 0.715 nan 8.210 nan 0.000 0.450 67 C N 5.082 124.416 119.300 0.057 0.000 3.899 67 C HA -0.148 4.313 4.460 0.001 0.000 0.297 67 C C 1.637 176.741 174.990 0.189 0.000 1.371 67 C CA 0.554 59.626 59.018 0.091 0.000 2.088 67 C CB -2.652 25.122 27.740 0.055 0.000 1.346 67 C HN 1.334 nan 8.230 nan 0.000 0.658 68 G N -0.531 108.345 108.800 0.128 0.000 2.155 68 G HA2 -0.274 3.686 3.960 0.001 0.000 0.257 68 G HA3 -0.274 3.686 3.960 0.001 0.000 0.257 68 G C -0.108 174.847 174.900 0.091 0.000 0.983 68 G CA 0.652 45.808 45.100 0.093 0.000 0.676 68 G HN 0.953 nan 8.290 nan 0.000 0.528 69 H N 0.774 119.847 119.070 0.006 0.000 2.556 69 H HA 0.331 4.887 4.556 0.001 0.000 0.310 69 H C 0.103 175.435 175.328 0.006 0.000 1.057 69 H CA -0.493 55.559 56.048 0.006 0.000 1.264 69 H CB 0.797 30.564 29.762 0.007 0.000 1.404 69 H HN 0.358 nan 8.280 nan 0.000 0.462 70 K N 2.574 123.018 120.400 0.073 0.000 2.258 70 K HA 0.378 4.699 4.320 0.001 0.000 0.284 70 K C -0.223 176.410 176.600 0.056 0.000 1.051 70 K CA -0.526 55.792 56.287 0.051 0.000 0.923 70 K CB 1.869 34.382 32.500 0.022 0.000 1.046 70 K HN 0.216 nan 8.250 nan 0.000 0.474 71 V N 2.755 122.699 119.914 0.051 0.000 3.040 71 V HA 0.571 4.692 4.120 0.001 0.000 0.312 71 V C -1.464 174.651 176.094 0.035 0.000 1.115 71 V CA -1.084 61.243 62.300 0.046 0.000 0.998 71 V CB 1.699 33.552 31.823 0.049 0.000 1.042 71 V HN 0.627 nan 8.190 nan 0.000 0.433 72 I N 4.051 124.642 120.570 0.033 0.000 2.362 72 I HA 0.927 5.098 4.170 0.001 0.000 0.289 72 I C 0.611 176.750 176.117 0.036 0.000 0.994 72 I CA 0.040 61.360 61.300 0.033 0.000 1.158 72 I CB 0.671 38.689 38.000 0.031 0.000 1.315 72 I HN 1.048 nan 8.210 nan 0.000 0.451 73 G N 3.818 112.642 108.800 0.040 0.000 2.608 73 G HA2 0.446 4.406 3.960 0.001 0.000 0.291 73 G HA3 0.446 4.406 3.960 0.001 0.000 0.291 73 G C -1.264 173.670 174.900 0.057 0.000 1.425 73 G CA -0.478 44.648 45.100 0.043 0.000 0.787 73 G HN 0.333 nan 8.290 nan 0.000 0.484 74 T N 0.475 115.064 114.554 0.058 0.000 2.814 74 T HA 0.474 4.824 4.350 0.001 0.000 0.297 74 T C -0.044 174.702 174.700 0.078 0.000 0.956 74 T CA 0.108 62.254 62.100 0.076 0.000 1.123 74 T CB 1.020 69.927 68.868 0.065 0.000 0.902 74 T HN 0.461 nan 8.240 nan 0.000 0.528 75 V N 5.392 125.373 119.914 0.111 0.000 2.540 75 V HA 0.437 4.558 4.120 0.001 0.000 0.302 75 V C -0.155 176.023 176.094 0.140 0.000 1.035 75 V CA -0.943 61.414 62.300 0.095 0.000 0.873 75 V CB 1.735 33.593 31.823 0.059 0.000 0.992 75 V HN 0.718 nan 8.190 nan 0.000 0.428 76 L N 4.792 126.072 121.223 0.096 0.000 2.289 76 L HA 0.637 4.978 4.340 0.001 0.000 0.285 76 L C -0.636 176.280 176.870 0.077 0.000 1.049 76 L CA -0.689 54.209 54.840 0.096 0.000 0.804 76 L CB 1.708 43.805 42.059 0.064 0.000 1.195 76 L HN 0.354 nan 8.230 nan 0.000 0.428 77 V N 2.603 122.573 119.914 0.093 0.000 2.378 77 V HA 0.915 5.036 4.120 0.001 0.000 0.288 77 V C 0.356 176.444 176.094 -0.010 0.000 1.016 77 V CA -0.228 62.094 62.300 0.036 0.000 0.840 77 V CB 1.151 32.999 31.823 0.041 0.000 0.994 77 V HN 1.019 nan 8.190 nan 0.000 0.431 78 G N 5.700 114.488 108.800 -0.019 0.000 2.315 78 G HA2 0.430 4.391 3.960 0.001 0.000 0.294 78 G HA3 0.430 4.391 3.960 0.001 0.000 0.294 78 G C -3.524 171.366 174.900 -0.017 0.000 1.300 78 G CA -0.878 44.206 45.100 -0.027 0.000 0.843 78 G HN 0.427 nan 8.290 nan 0.000 0.527 79 P HA 0.395 nan 4.420 nan 0.000 0.265 79 P C -0.221 177.076 177.300 -0.006 0.000 1.187 79 P CA 0.681 63.775 63.100 -0.010 0.000 0.766 79 P CB 1.164 32.860 31.700 -0.007 0.000 0.820 80 T N 2.451 117.000 114.554 -0.007 0.000 3.486 80 T HA 0.282 4.632 4.350 0.001 0.000 0.375 80 T C -2.363 172.332 174.700 -0.008 0.000 1.459 80 T CA -1.094 61.002 62.100 -0.006 0.000 1.151 80 T CB 0.622 69.487 68.868 -0.004 0.000 1.336 80 T HN 0.039 nan 8.240 nan 0.000 0.477 81 P HA 0.144 nan 4.420 nan 0.000 0.218 81 P C 0.156 177.451 177.300 -0.008 0.000 1.146 81 P CA 1.229 64.323 63.100 -0.009 0.000 0.820 81 P CB 0.199 31.893 31.700 -0.010 0.000 0.778 82 A N -2.454 120.361 122.820 -0.008 0.000 2.586 82 A HA 0.455 4.776 4.320 0.001 0.000 0.290 82 A C -1.166 176.413 177.584 -0.008 0.000 1.086 82 A CA -0.769 51.264 52.037 -0.008 0.000 0.665 82 A CB 0.446 19.442 19.000 -0.007 0.000 1.279 82 A HN -0.240 nan 8.150 nan 0.000 0.423 83 N N 0.071 118.766 118.700 -0.008 0.000 2.483 83 N HA 0.405 5.145 4.740 0.001 0.000 0.264 83 N C -0.870 174.637 175.510 -0.006 0.000 1.197 83 N CA 0.284 53.330 53.050 -0.008 0.000 0.927 83 N CB 1.189 39.671 38.487 -0.009 0.000 1.065 83 N HN 0.420 nan 8.380 nan 0.000 0.461 84 V N 3.663 123.575 119.914 -0.003 0.000 2.483 84 V HA 0.328 4.448 4.120 0.001 0.000 0.297 84 V C -0.029 176.065 176.094 -0.000 0.000 1.027 84 V CA -0.844 61.454 62.300 -0.003 0.000 0.855 84 V CB 1.884 33.706 31.823 -0.002 0.000 0.995 84 V HN 0.413 nan 8.190 nan 0.000 0.424 85 I N 4.540 125.108 120.570 -0.003 0.000 2.301 85 I HA 0.461 4.631 4.170 0.001 0.000 0.292 85 I C 1.001 177.118 176.117 -0.001 0.000 1.046 85 I CA 0.439 61.738 61.300 -0.002 0.000 1.282 85 I CB 0.858 38.854 38.000 -0.006 0.000 1.409 85 I HN 0.717 nan 8.210 nan 0.000 0.484 86 G N 5.872 114.675 108.800 0.004 0.000 2.537 86 G HA2 0.354 4.314 3.960 0.001 0.000 0.297 86 G HA3 0.354 4.314 3.960 0.001 0.000 0.297 86 G C 0.889 175.792 174.900 0.005 0.000 1.310 86 G CA -0.518 44.585 45.100 0.005 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.101 120.605 120.500 0.007 0.000 2.152 87 R HA -0.123 4.218 4.340 0.001 0.000 0.232 87 R C 2.452 178.758 176.300 0.010 0.000 1.117 87 R CA 1.350 57.454 56.100 0.007 0.000 0.981 87 R CB -0.169 30.136 30.300 0.008 0.000 0.870 87 R HN 0.719 nan 8.270 nan 0.000 0.451 88 N N 1.280 119.989 118.700 0.014 0.000 2.104 88 N HA -0.204 4.536 4.740 0.001 0.000 0.190 88 N C 1.656 177.176 175.510 0.017 0.000 1.024 88 N CA 1.489 54.550 53.050 0.018 0.000 0.853 88 N CB -0.343 38.158 38.487 0.024 0.000 1.008 88 N HN 0.271 nan 8.380 nan 0.000 0.424 89 L N -0.241 120.990 121.223 0.014 0.000 2.249 89 L HA 0.163 4.504 4.340 0.001 0.000 0.207 89 L C 2.634 179.506 176.870 0.004 0.000 1.090 89 L CA 0.348 55.196 54.840 0.012 0.000 0.802 89 L CB -0.231 41.835 42.059 0.011 0.000 0.947 89 L HN 0.080 nan 8.230 nan 0.000 0.453 90 M N -0.203 119.396 119.600 -0.002 0.000 2.279 90 M HA -0.146 4.334 4.480 0.001 0.000 0.264 90 M C 2.285 178.583 176.300 -0.005 0.000 1.062 90 M CA 2.043 57.336 55.300 -0.011 0.000 1.099 90 M CB -0.490 32.103 32.600 -0.012 0.000 1.394 90 M HN 0.382 nan 8.290 nan 0.000 0.426 91 T N -2.482 112.075 114.554 0.005 0.000 2.951 91 T HA -0.073 4.278 4.350 0.001 0.000 0.268 91 T C 1.734 176.443 174.700 0.014 0.000 1.073 91 T CA 0.615 62.720 62.100 0.009 0.000 1.134 91 T CB -0.142 68.733 68.868 0.012 0.000 0.884 91 T HN 0.265 nan 8.240 nan 0.000 0.479 92 Q N 1.488 121.297 119.800 0.016 0.000 2.119 92 Q HA 0.112 4.453 4.340 0.001 0.000 0.201 92 Q C 2.422 178.443 176.000 0.035 0.000 0.972 92 Q CA 1.156 56.974 55.803 0.026 0.000 0.847 92 Q CB -0.456 28.298 28.738 0.028 0.000 0.903 92 Q HN 0.871 nan 8.270 nan 0.000 0.433 93 I N -3.299 117.284 120.570 0.021 0.000 3.684 93 I HA 0.294 4.465 4.170 0.001 0.000 0.304 93 I C 0.652 176.778 176.117 0.016 0.000 1.278 93 I CA 0.682 61.996 61.300 0.025 0.000 1.272 93 I CB -0.475 37.486 38.000 -0.064 0.000 1.029 93 I HN 0.163 nan 8.210 nan 0.000 0.458 94 G N 1.975 110.785 108.800 0.016 0.000 2.272 94 G HA2 -0.309 3.652 3.960 0.001 0.000 0.280 94 G HA3 -0.309 3.652 3.960 0.001 0.000 0.280 94 G C 0.073 174.970 174.900 -0.006 0.000 1.067 94 G CA 0.154 45.263 45.100 0.016 0.000 0.902 94 G HN 0.674 nan 8.290 nan 0.000 0.500 95 C N 1.886 121.174 119.300 -0.020 0.000 2.330 95 C HA 0.924 5.384 4.460 0.001 0.000 0.344 95 C C 0.957 175.942 174.990 -0.009 0.000 1.273 95 C CA 0.577 59.578 59.018 -0.028 0.000 1.879 95 C CB 0.196 27.908 27.740 -0.048 0.000 2.376 95 C HN 1.142 nan 8.230 nan 0.000 0.534 96 T N 4.235 118.788 114.554 -0.001 0.000 2.916 96 T HA 0.603 4.953 4.350 0.001 0.000 0.292 96 T C -0.748 173.966 174.700 0.025 0.000 1.064 96 T CA -0.808 61.299 62.100 0.011 0.000 1.011 96 T CB 1.072 69.946 68.868 0.010 0.000 1.152 96 T HN 0.660 nan 8.240 nan 0.000 0.510 97 L N 2.418 123.669 121.223 0.046 0.000 2.276 97 L HA 0.477 4.817 4.340 0.001 0.000 0.286 97 L C 0.115 177.062 176.870 0.127 0.000 1.061 97 L CA -0.717 54.178 54.840 0.092 0.000 0.807 97 L CB 0.550 42.681 42.059 0.119 0.000 1.177 97 L HN 0.643 nan 8.230 nan 0.000 0.429 98 N N 4.479 123.272 118.700 0.155 0.000 2.238 98 N HA 0.722 5.463 4.740 0.001 0.000 0.302 98 N C -0.989 174.692 175.510 0.284 0.000 1.072 98 N CA -0.294 52.829 53.050 0.122 0.000 0.792 98 N CB 2.883 41.402 38.487 0.052 0.000 1.425 98 N HN 0.422 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574