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_A 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 1.269 121.084 119.800 0.025 0.000 2.341 2 Q HA 0.659 5.000 4.340 0.001 0.000 0.268 2 Q C -1.245 174.774 176.000 0.032 0.000 1.013 2 Q CA -0.623 55.195 55.803 0.026 0.000 0.798 2 Q CB 0.994 29.752 28.738 0.034 0.000 1.253 2 Q HN 0.430 nan 8.270 nan 0.000 0.457 3 I N 4.320 124.905 120.570 0.025 0.000 2.355 3 I HA 0.247 4.417 4.170 0.001 0.000 0.288 3 I C 0.410 176.548 176.117 0.035 0.000 0.999 3 I CA -0.741 60.578 61.300 0.032 0.000 1.163 3 I CB 1.710 39.720 38.000 0.016 0.000 1.316 3 I HN 0.692 nan 8.210 nan 0.000 0.454 4 T N 3.686 118.281 114.554 0.069 0.000 2.868 4 T HA 0.401 4.751 4.350 0.001 0.000 0.292 4 T C 0.421 175.127 174.700 0.011 0.000 1.028 4 T CA -0.544 61.593 62.100 0.062 0.000 1.059 4 T CB 1.259 70.261 68.868 0.224 0.000 0.991 4 T HN 0.457 nan 8.240 nan 0.000 0.531 5 L N 0.918 122.049 121.223 -0.153 0.000 2.928 5 L HA 0.319 4.659 4.340 0.001 0.000 0.246 5 L C 0.909 177.669 176.870 -0.183 0.000 1.239 5 L CA -0.558 54.189 54.840 -0.155 0.000 1.035 5 L CB -0.360 41.587 42.059 -0.186 0.000 1.360 5 L HN 0.781 nan 8.230 nan 0.000 0.529 6 W N -0.277 121.020 121.300 -0.005 0.000 2.425 6 W HA -0.039 4.622 4.660 0.001 0.000 0.277 6 W C 1.363 177.878 176.519 -0.006 0.000 1.231 6 W CA 0.215 57.556 57.345 -0.006 0.000 1.248 6 W CB 0.199 29.657 29.460 -0.005 0.000 1.117 6 W HN 0.168 nan 8.180 nan 0.000 0.568 7 Q N -0.221 119.696 119.800 0.195 0.000 2.378 7 Q HA 0.348 4.688 4.340 0.001 0.000 0.276 7 Q C -0.227 175.807 176.000 0.056 0.000 1.083 7 Q CA -1.178 54.691 55.803 0.111 0.000 0.856 7 Q CB 1.016 29.813 28.738 0.099 0.000 1.383 7 Q HN -0.007 nan 8.270 nan 0.000 0.458 8 R N 2.086 122.608 120.500 0.036 0.000 2.538 8 R HA 0.058 4.398 4.340 0.001 0.000 0.282 8 R C -1.780 174.531 176.300 0.018 0.000 1.009 8 R CA -0.733 55.378 56.100 0.017 0.000 1.063 8 R CB -0.081 30.227 30.300 0.013 0.000 0.945 8 R HN 0.222 nan 8.270 nan 0.000 0.414 9 P HA 0.064 nan 4.420 nan 0.000 0.237 9 P C -0.550 176.754 177.300 0.006 0.000 1.788 9 P CA 0.256 63.361 63.100 0.008 0.000 1.061 9 P CB -0.021 31.678 31.700 -0.001 0.000 1.967 10 I N 2.712 123.288 120.570 0.010 0.000 2.365 10 I HA 0.213 4.383 4.170 0.001 0.000 0.291 10 I C 0.895 177.017 176.117 0.007 0.000 1.004 10 I CA -0.614 60.690 61.300 0.007 0.000 1.311 10 I CB 1.543 39.548 38.000 0.008 0.000 1.401 10 I HN 0.084 nan 8.210 nan 0.000 0.491 11 V N 1.742 121.658 119.914 0.003 0.000 3.126 11 V HA 0.610 4.730 4.120 0.001 0.000 0.314 11 V C -0.203 175.894 176.094 0.005 0.000 1.138 11 V CA -0.623 61.679 62.300 0.004 0.000 1.034 11 V CB 1.808 33.631 31.823 -0.001 0.000 1.075 11 V HN 0.604 nan 8.190 nan 0.000 0.442 12 T N 3.984 118.543 114.554 0.008 0.000 2.767 12 T HA 0.671 5.022 4.350 0.001 0.000 0.288 12 T C -0.037 174.668 174.700 0.009 0.000 0.963 12 T CA -0.010 62.094 62.100 0.008 0.000 1.019 12 T CB 0.464 69.338 68.868 0.011 0.000 0.923 12 T HN 0.915 nan 8.240 nan 0.000 0.468 13 I N -0.054 120.519 120.570 0.006 0.000 2.693 13 I HA 0.779 4.949 4.170 0.001 0.000 0.303 13 I C -0.613 175.506 176.117 0.004 0.000 1.025 13 I CA -1.338 59.966 61.300 0.007 0.000 1.086 13 I CB 2.087 40.089 38.000 0.003 0.000 1.268 13 I HN 0.324 nan 8.210 nan 0.000 0.440 14 K N 5.185 125.589 120.400 0.007 0.000 2.339 14 K HA 0.705 5.025 4.320 0.001 0.000 0.264 14 K C -1.540 175.057 176.600 -0.004 0.000 0.986 14 K CA -0.486 55.802 56.287 0.002 0.000 0.866 14 K CB 1.483 33.986 32.500 0.006 0.000 1.103 14 K HN 0.763 nan 8.250 nan 0.000 0.441 15 I N 2.331 122.893 120.570 -0.014 0.000 2.722 15 I HA 0.395 4.566 4.170 0.001 0.000 0.295 15 I C 0.292 176.388 176.117 -0.035 0.000 1.161 15 I CA -0.057 61.228 61.300 -0.025 0.000 1.032 15 I CB 2.000 39.980 38.000 -0.033 0.000 1.244 15 I HN 0.779 nan 8.210 nan 0.000 0.421 16 G N 4.686 113.460 108.800 -0.044 0.000 2.379 16 G HA2 -0.106 3.855 3.960 0.001 0.000 0.297 16 G HA3 -0.106 3.855 3.960 0.001 0.000 0.297 16 G C 1.128 176.010 174.900 -0.030 0.000 1.004 16 G CA 0.889 45.961 45.100 -0.047 0.000 0.921 16 G HN 2.124 nan 8.290 nan 0.000 0.511 17 G N -1.674 107.113 108.800 -0.021 0.000 2.353 17 G HA2 -0.364 3.597 3.960 0.001 0.000 0.258 17 G HA3 -0.364 3.597 3.960 0.001 0.000 0.258 17 G C 0.598 175.490 174.900 -0.013 0.000 1.013 17 G CA 1.337 46.429 45.100 -0.014 0.000 0.622 17 G HN 1.122 nan 8.290 nan 0.000 0.535 18 Q N -0.186 119.603 119.800 -0.018 0.000 2.392 18 Q HA 0.597 4.937 4.340 0.001 0.000 0.262 18 Q C 0.363 176.355 176.000 -0.012 0.000 1.003 18 Q CA -0.027 55.766 55.803 -0.017 0.000 0.888 18 Q CB 0.821 29.545 28.738 -0.023 0.000 1.260 18 Q HN 0.441 nan 8.270 nan 0.000 0.435 19 L N 2.789 124.007 121.223 -0.009 0.000 2.282 19 L HA 0.440 4.781 4.340 0.001 0.000 0.288 19 L C -0.180 176.686 176.870 -0.006 0.000 1.033 19 L CA -0.171 54.666 54.840 -0.005 0.000 0.807 19 L CB 0.905 42.963 42.059 -0.002 0.000 1.209 19 L HN 0.475 nan 8.230 nan 0.000 0.423 20 K N 1.949 122.346 120.400 -0.006 0.000 2.444 20 K HA 0.489 4.809 4.320 0.001 0.000 0.252 20 K C -1.293 175.305 176.600 -0.003 0.000 0.993 20 K CA -1.035 55.248 56.287 -0.006 0.000 0.847 20 K CB 2.490 34.983 32.500 -0.011 0.000 1.340 20 K HN 0.249 nan 8.250 nan 0.000 0.446 21 E N 0.775 120.973 120.200 -0.003 0.000 2.175 21 E HA 0.584 4.934 4.350 0.001 0.000 0.278 21 E C -1.635 174.964 176.600 -0.001 0.000 0.969 21 E CA -0.251 56.149 56.400 -0.001 0.000 0.796 21 E CB 1.697 31.397 29.700 0.000 0.000 1.104 21 E HN 0.622 nan 8.360 nan 0.000 0.395 22 A N 3.210 126.030 122.820 -0.001 0.000 2.587 22 A HA 0.636 4.957 4.320 0.001 0.000 0.293 22 A C -1.779 175.804 177.584 -0.001 0.000 1.087 22 A CA -0.794 51.242 52.037 -0.001 0.000 0.692 22 A CB 1.015 20.014 19.000 -0.002 0.000 1.291 22 A HN 0.551 nan 8.150 nan 0.000 0.407 23 L N 1.302 122.525 121.223 -0.002 0.000 2.289 23 L HA 0.617 4.957 4.340 0.001 0.000 0.285 23 L C -0.855 176.013 176.870 -0.004 0.000 1.049 23 L CA -0.289 54.549 54.840 -0.002 0.000 0.804 23 L CB 0.823 42.881 42.059 -0.002 0.000 1.195 23 L HN 0.582 nan 8.230 nan 0.000 0.428 24 L N 5.485 126.705 121.223 -0.006 0.000 2.433 24 L HA 0.273 4.613 4.340 0.001 0.000 0.284 24 L C 0.020 176.885 176.870 -0.008 0.000 1.120 24 L CA -0.006 54.828 54.840 -0.009 0.000 0.879 24 L CB -0.219 41.832 42.059 -0.013 0.000 1.232 24 L HN 0.638 nan 8.230 nan 0.000 0.454 25 N N 1.954 120.650 118.700 -0.006 0.000 2.707 25 N HA 0.071 4.812 4.740 0.001 0.000 0.235 25 N C 1.084 176.592 175.510 -0.004 0.000 1.028 25 N CA -0.222 52.824 53.050 -0.006 0.000 0.906 25 N CB 1.270 39.755 38.487 -0.004 0.000 1.131 25 N HN 0.585 nan 8.380 nan 0.000 0.509 26 T N -1.054 113.497 114.554 -0.005 0.000 3.007 26 T HA -0.028 4.323 4.350 0.001 0.000 0.270 26 T C 1.718 176.418 174.700 0.000 0.000 1.107 26 T CA 0.920 63.020 62.100 -0.001 0.000 1.118 26 T CB -0.143 68.725 68.868 0.001 0.000 0.889 26 T HN 0.334 nan 8.240 nan 0.000 0.506 27 G N 0.872 109.670 108.800 -0.003 0.000 2.598 27 G HA2 0.415 4.376 3.960 0.001 0.000 0.215 27 G HA3 0.415 4.376 3.960 0.001 0.000 0.215 27 G C 0.493 175.394 174.900 0.001 0.000 1.131 27 G CA 0.141 45.239 45.100 -0.003 0.000 0.785 27 G HN 0.864 nan 8.290 nan 0.000 0.539 28 A N 0.235 123.057 122.820 0.003 0.000 2.304 28 A HA 0.559 4.879 4.320 0.001 0.000 0.323 28 A C 0.623 178.213 177.584 0.011 0.000 1.195 28 A CA -0.513 51.528 52.037 0.007 0.000 0.826 28 A CB 1.049 20.053 19.000 0.007 0.000 1.184 28 A HN 0.044 nan 8.150 nan 0.000 0.496 29 D N 0.774 121.184 120.400 0.016 0.000 2.137 29 D HA -0.025 4.615 4.640 0.001 0.000 0.202 29 D C -0.160 176.153 176.300 0.021 0.000 0.970 29 D CA 1.348 55.359 54.000 0.019 0.000 0.837 29 D CB 0.206 41.019 40.800 0.023 0.000 0.981 29 D HN 0.593 nan 8.370 nan 0.000 0.475 30 D N 0.010 120.425 120.400 0.024 0.000 2.340 30 D HA 0.259 4.899 4.640 0.001 0.000 0.243 30 D C -0.272 176.042 176.300 0.024 0.000 0.988 30 D CA -0.246 53.770 54.000 0.028 0.000 0.959 30 D CB 1.644 42.465 40.800 0.035 0.000 1.226 30 D HN -0.253 nan 8.370 nan 0.000 0.509 31 T N 0.614 115.185 114.554 0.027 0.000 2.771 31 T HA 0.435 4.785 4.350 0.001 0.000 0.291 31 T C -0.079 174.638 174.700 0.028 0.000 0.954 31 T CA -0.462 61.652 62.100 0.024 0.000 1.045 31 T CB 0.811 69.693 68.868 0.023 0.000 0.917 31 T HN 0.022 nan 8.240 nan 0.000 0.484 32 V N 5.403 125.328 119.914 0.020 0.000 2.588 32 V HA 0.588 4.709 4.120 0.001 0.000 0.304 32 V C -0.457 175.642 176.094 0.009 0.000 1.042 32 V CA -0.842 61.469 62.300 0.018 0.000 0.877 32 V CB 1.661 33.494 31.823 0.017 0.000 0.996 32 V HN 0.725 nan 8.190 nan 0.000 0.425 33 L N 3.035 124.261 121.223 0.005 0.000 2.371 33 L HA 0.562 4.902 4.340 0.001 0.000 0.262 33 L C 0.317 177.179 176.870 -0.014 0.000 1.006 33 L CA -0.888 53.948 54.840 -0.007 0.000 0.818 33 L CB 2.379 44.430 42.059 -0.014 0.000 1.354 33 L HN 0.873 nan 8.230 nan 0.000 0.415 34 E N 0.889 121.079 120.200 -0.017 0.000 2.537 34 E HA -0.094 4.257 4.350 0.001 0.000 0.269 34 E C -0.323 176.258 176.600 -0.032 0.000 1.038 34 E CA -0.424 55.963 56.400 -0.021 0.000 0.977 34 E CB 0.521 30.209 29.700 -0.020 0.000 0.973 34 E HN 0.313 nan 8.360 nan 0.000 0.456 35 E N 1.223 121.403 120.200 -0.034 0.000 2.608 35 E HA 0.002 4.353 4.350 0.001 0.000 0.259 35 E C -0.980 175.589 176.600 -0.053 0.000 0.951 35 E CA 0.244 56.617 56.400 -0.046 0.000 0.945 35 E CB 0.660 30.335 29.700 -0.041 0.000 0.916 35 E HN 0.411 nan 8.360 nan 0.000 0.477 36 V N 3.321 123.190 119.914 -0.074 0.000 2.891 36 V HA 0.189 4.310 4.120 0.001 0.000 0.304 36 V C 0.130 176.148 176.094 -0.127 0.000 1.171 36 V CA -1.200 61.043 62.300 -0.094 0.000 0.943 36 V CB 1.922 33.676 31.823 -0.114 0.000 1.037 36 V HN 0.517 nan 8.190 nan 0.000 0.427 37 N N 3.186 121.824 118.700 -0.103 0.000 3.259 37 N HA 0.275 5.015 4.740 0.001 0.000 0.308 37 N C -0.116 175.305 175.510 -0.147 0.000 1.334 37 N CA -0.081 52.915 53.050 -0.090 0.000 1.202 37 N CB -0.481 37.983 38.487 -0.039 0.000 1.485 37 N HN 0.720 nan 8.380 nan 0.000 0.549 38 L N 1.598 122.620 121.223 -0.334 0.000 2.525 38 L HA 0.120 4.460 4.340 0.001 0.000 0.278 38 L C -1.518 175.212 176.870 -0.232 0.000 1.218 38 L CA -1.013 53.546 54.840 -0.468 0.000 0.878 38 L CB 0.016 41.426 42.059 -1.082 0.000 1.127 38 L HN 0.253 nan 8.230 nan 0.000 0.492 39 P HA 0.372 nan 4.420 nan 0.000 0.279 39 P C 0.109 177.538 177.300 0.216 0.000 1.252 39 P CA 0.182 63.330 63.100 0.080 0.000 0.811 39 P CB 1.556 33.283 31.700 0.044 0.000 1.035 40 G N 1.238 110.183 108.800 0.241 0.000 2.627 40 G HA2 -0.138 3.823 3.960 0.001 0.000 0.214 40 G HA3 -0.138 3.823 3.960 0.001 0.000 0.214 40 G C -0.467 174.606 174.900 0.288 0.000 1.331 40 G CA -0.249 44.984 45.100 0.223 0.000 0.891 40 G HN 0.965 nan 8.290 nan 0.000 0.539 41 R N -0.018 120.566 120.500 0.141 0.000 2.679 41 R HA 0.641 4.981 4.340 0.001 0.000 0.269 41 R C 0.447 176.751 176.300 0.005 0.000 1.076 41 R CA 0.194 56.286 56.100 -0.014 0.000 1.160 41 R CB 0.736 30.980 30.300 -0.094 0.000 1.054 41 R HN 1.382 nan 8.270 nan 0.000 0.507 42 W N -0.316 120.832 121.300 -0.255 0.000 3.025 42 W HA 0.527 5.187 4.660 0.000 0.000 0.343 42 W C -1.728 174.635 176.519 -0.260 0.000 1.246 42 W CA -1.251 55.812 57.345 -0.469 0.000 1.178 42 W CB 0.992 29.839 29.460 -1.022 0.000 1.463 42 W HN 0.490 nan 8.180 nan 0.000 0.578 43 K N 2.355 122.827 120.400 0.120 0.000 2.324 43 K HA 0.435 4.756 4.320 0.001 0.000 0.253 43 K C -2.414 174.376 176.600 0.315 0.000 0.932 43 K CA -1.813 54.518 56.287 0.074 0.000 0.799 43 K CB 2.860 35.368 32.500 0.013 0.000 1.154 43 K HN -0.005 nan 8.250 nan 0.000 0.425 44 P HA 0.105 nan 4.420 nan 0.000 0.275 44 P C -1.323 176.042 177.300 0.107 0.000 1.227 44 P CA -0.155 63.097 63.100 0.253 0.000 0.781 44 P CB 0.949 32.760 31.700 0.184 0.000 0.906 45 K N 2.778 123.223 120.400 0.074 0.000 2.422 45 K HA 0.492 4.812 4.320 0.001 0.000 0.251 45 K C -0.945 175.671 176.600 0.027 0.000 0.933 45 K CA -0.861 55.448 56.287 0.037 0.000 0.798 45 K CB 1.564 34.089 32.500 0.042 0.000 1.238 45 K HN 0.423 nan 8.250 nan 0.000 0.428 46 L N 5.873 127.094 121.223 -0.003 0.000 2.307 46 L HA 0.547 4.887 4.340 0.001 0.000 0.282 46 L C 0.109 177.062 176.870 0.138 0.000 1.051 46 L CA -0.817 54.038 54.840 0.024 0.000 0.804 46 L CB 1.024 42.972 42.059 -0.185 0.000 1.197 46 L HN 0.602 nan 8.230 nan 0.000 0.431 47 I N -0.984 119.718 120.570 0.221 0.000 3.206 47 I HA 0.967 5.138 4.170 0.001 0.000 0.313 47 I C 0.731 176.989 176.117 0.235 0.000 1.103 47 I CA -0.428 60.997 61.300 0.209 0.000 0.985 47 I CB 1.781 39.844 38.000 0.105 0.000 1.240 47 I HN 0.682 nan 8.210 nan 0.000 0.464 48 G N 1.163 110.024 108.800 0.102 0.000 2.536 48 G HA2 0.164 4.124 3.960 0.001 0.000 0.277 48 G HA3 0.164 4.124 3.960 0.001 0.000 0.277 48 G C 0.781 175.535 174.900 -0.243 0.000 1.155 48 G CA 0.884 45.959 45.100 -0.043 0.000 0.960 48 G HN 2.355 nan 8.290 nan 0.000 0.544 49 G N -1.477 106.947 108.800 -0.627 0.000 2.617 49 G HA2 -0.059 3.902 3.960 0.001 0.000 0.197 49 G HA3 -0.059 3.902 3.960 0.001 0.000 0.197 49 G C 0.480 174.954 174.900 -0.710 0.000 1.017 49 G CA 0.400 44.672 45.100 -1.379 0.000 0.713 49 G HN 1.455 nan 8.290 nan 0.000 0.481 50 I N 2.606 122.958 120.570 -0.364 0.000 2.421 50 I HA 0.409 4.580 4.170 0.001 0.000 0.291 50 I C 1.617 177.630 176.117 -0.172 0.000 1.089 50 I CA 1.466 62.637 61.300 -0.216 0.000 1.354 50 I CB 0.580 38.499 38.000 -0.134 0.000 1.413 50 I HN 0.985 nan 8.210 nan 0.000 0.513 51 G N 4.095 112.807 108.800 -0.146 0.000 2.175 51 G HA2 -0.053 3.907 3.960 0.001 0.000 0.244 51 G HA3 -0.053 3.907 3.960 0.001 0.000 0.244 51 G C 0.407 175.250 174.900 -0.095 0.000 0.982 51 G CA -0.234 44.809 45.100 -0.094 0.000 0.641 51 G HN 1.387 nan 8.290 nan 0.000 0.527 52 G N -1.805 106.887 108.800 -0.180 0.000 2.340 52 G HA2 0.484 4.445 3.960 0.001 0.000 0.527 52 G HA3 0.484 4.445 3.960 0.001 0.000 0.527 52 G C -0.679 174.070 174.900 -0.252 0.000 1.381 52 G CA -0.309 44.720 45.100 -0.118 0.000 1.001 52 G HN 0.927 nan 8.290 nan 0.000 0.626 53 F N -0.647 119.305 119.950 0.004 0.000 2.440 53 F HA 0.733 5.260 4.527 0.000 0.000 0.328 53 F C 0.855 176.657 175.800 0.003 0.000 1.070 53 F CA -0.529 57.473 58.000 0.004 0.000 1.011 53 F CB 2.120 41.124 39.000 0.007 0.000 1.226 53 F HN 0.484 nan 8.300 nan 0.000 0.491 54 V N 2.464 122.496 119.914 0.196 0.000 2.513 54 V HA 0.452 4.572 4.120 0.001 0.000 0.299 54 V C -0.793 175.365 176.094 0.105 0.000 1.035 54 V CA -0.839 61.527 62.300 0.110 0.000 0.889 54 V CB 1.585 33.443 31.823 0.059 0.000 0.988 54 V HN 0.759 nan 8.190 nan 0.000 0.440 55 K N 5.120 125.559 120.400 0.066 0.000 2.248 55 K HA 0.631 4.952 4.320 0.001 0.000 0.281 55 K C -0.537 176.068 176.600 0.008 0.000 1.054 55 K CA -0.398 55.914 56.287 0.042 0.000 0.903 55 K CB 1.359 33.880 32.500 0.035 0.000 1.077 55 K HN 0.854 nan 8.250 nan 0.000 0.474 56 V N 1.027 120.943 119.914 0.004 0.000 3.181 56 V HA 0.640 4.760 4.120 0.001 0.000 0.314 56 V C -0.764 175.279 176.094 -0.085 0.000 1.173 56 V CA -1.228 61.050 62.300 -0.037 0.000 1.052 56 V CB 1.663 33.484 31.823 -0.003 0.000 1.123 56 V HN 0.720 nan 8.190 nan 0.000 0.454 57 R N 1.105 121.514 120.500 -0.153 0.000 2.338 57 R HA 0.470 4.811 4.340 0.001 0.000 0.317 57 R C -0.818 175.443 176.300 -0.066 0.000 0.968 57 R CA -0.441 55.505 56.100 -0.258 0.000 0.849 57 R CB 1.862 31.723 30.300 -0.732 0.000 1.128 57 R HN 0.892 nan 8.270 nan 0.000 0.448 58 Q N 3.427 123.220 119.800 -0.011 0.000 2.349 58 Q HA 0.185 4.525 4.340 0.001 0.000 0.254 58 Q C -1.447 174.533 176.000 -0.033 0.000 0.980 58 Q CA -0.334 55.490 55.803 0.035 0.000 0.924 58 Q CB 0.591 29.362 28.738 0.054 0.000 1.209 58 Q HN 0.495 nan 8.270 nan 0.000 0.445 59 Y N 2.621 122.983 120.300 0.104 0.000 2.331 59 Y HA 0.294 4.845 4.550 0.001 0.000 0.338 59 Y C -0.195 175.748 175.900 0.071 0.000 0.992 59 Y CA -0.798 57.367 58.100 0.108 0.000 1.121 59 Y CB 1.371 39.880 38.460 0.081 0.000 1.184 59 Y HN 0.595 nan 8.280 nan 0.000 0.469 60 D N 2.556 123.069 120.400 0.190 0.000 2.253 60 D HA 0.171 4.812 4.640 0.001 0.000 0.249 60 D C -0.285 176.082 176.300 0.112 0.000 1.049 60 D CA -0.349 53.724 54.000 0.121 0.000 0.929 60 D CB 1.207 42.053 40.800 0.077 0.000 1.176 60 D HN 0.584 nan 8.370 nan 0.000 0.437 61 Q N -1.008 118.839 119.800 0.079 0.000 2.451 61 Q HA -0.152 4.188 4.340 0.001 0.000 0.305 61 Q C -0.674 175.363 176.000 0.062 0.000 1.345 61 Q CA 0.114 55.954 55.803 0.061 0.000 0.854 61 Q CB -1.461 27.308 28.738 0.052 0.000 1.162 61 Q HN 0.202 nan 8.270 nan 0.000 0.440 62 V N 1.130 121.083 119.914 0.066 0.000 2.583 62 V HA 0.303 4.423 4.120 0.001 0.000 0.287 62 V C -1.652 174.459 176.094 0.029 0.000 1.051 62 V CA -1.433 60.895 62.300 0.046 0.000 1.010 62 V CB 0.847 32.693 31.823 0.038 0.000 0.988 62 V HN 0.136 nan 8.190 nan 0.000 0.478 63 P HA 0.475 nan 4.420 nan 0.000 0.282 63 P C -0.629 176.677 177.300 0.011 0.000 1.262 63 P CA 0.053 63.163 63.100 0.016 0.000 0.773 63 P CB 0.972 32.679 31.700 0.012 0.000 0.879 64 I N 0.677 121.258 120.570 0.017 0.000 2.827 64 I HA 0.399 4.569 4.170 0.001 0.000 0.298 64 I C -1.319 174.814 176.117 0.027 0.000 1.235 64 I CA -1.035 60.274 61.300 0.015 0.000 1.021 64 I CB 2.751 40.757 38.000 0.011 0.000 1.259 64 I HN 0.171 nan 8.210 nan 0.000 0.427 65 E N 6.409 126.625 120.200 0.027 0.000 2.171 65 E HA 0.593 4.943 4.350 0.001 0.000 0.271 65 E C -1.521 175.106 176.600 0.044 0.000 0.916 65 E CA -0.754 55.672 56.400 0.044 0.000 0.774 65 E CB 1.909 31.630 29.700 0.036 0.000 1.128 65 E HN 0.519 nan 8.360 nan 0.000 0.403 66 I N 3.871 124.481 120.570 0.066 0.000 2.439 66 I HA 0.165 4.335 4.170 0.001 0.000 0.283 66 I C -0.420 175.731 176.117 0.057 0.000 1.023 66 I CA -0.608 60.714 61.300 0.037 0.000 1.100 66 I CB 1.359 39.360 38.000 0.002 0.000 1.238 66 I HN 0.741 nan 8.210 nan 0.000 0.445 67 C N 5.327 124.659 119.300 0.053 0.000 4.167 67 C HA -0.145 4.316 4.460 0.001 0.000 0.302 67 C C 1.517 176.617 174.990 0.184 0.000 1.384 67 C CA 0.627 59.691 59.018 0.077 0.000 2.041 67 C CB -2.554 25.203 27.740 0.030 0.000 1.303 67 C HN 1.326 nan 8.230 nan 0.000 0.718 68 G N -0.481 108.408 108.800 0.148 0.000 2.143 68 G HA2 -0.231 3.729 3.960 0.001 0.000 0.248 68 G HA3 -0.231 3.729 3.960 0.001 0.000 0.248 68 G C -0.421 174.560 174.900 0.135 0.000 0.991 68 G CA 0.655 45.830 45.100 0.125 0.000 0.689 68 G HN 0.978 nan 8.290 nan 0.000 0.522 69 H N 0.076 119.149 119.070 0.005 0.000 2.638 69 H HA 0.512 5.068 4.556 0.001 0.000 0.317 69 H C 0.202 175.533 175.328 0.005 0.000 1.006 69 H CA -0.764 55.287 56.048 0.005 0.000 1.222 69 H CB 0.969 30.735 29.762 0.006 0.000 1.419 69 H HN 0.459 nan 8.280 nan 0.000 0.489 70 K N 1.867 122.308 120.400 0.069 0.000 2.383 70 K HA 0.453 4.773 4.320 0.001 0.000 0.286 70 K C -0.428 176.206 176.600 0.055 0.000 1.051 70 K CA -0.323 55.991 56.287 0.046 0.000 0.974 70 K CB 0.864 33.373 32.500 0.015 0.000 0.968 70 K HN 0.238 nan 8.250 nan 0.000 0.475 71 V N 3.551 123.496 119.914 0.051 0.000 3.167 71 V HA 0.541 4.661 4.120 0.001 0.000 0.310 71 V C -1.425 174.690 176.094 0.035 0.000 1.207 71 V CA -1.161 61.167 62.300 0.047 0.000 1.059 71 V CB 2.168 34.025 31.823 0.057 0.000 1.079 71 V HN 0.721 nan 8.190 nan 0.000 0.446 72 I N 1.866 122.455 120.570 0.033 0.000 2.498 72 I HA 0.862 5.033 4.170 0.001 0.000 0.290 72 I C 0.278 176.416 176.117 0.034 0.000 1.032 72 I CA 0.047 61.366 61.300 0.032 0.000 1.073 72 I CB 1.083 39.101 38.000 0.030 0.000 1.251 72 I HN 0.861 nan 8.210 nan 0.000 0.426 73 G N 3.556 112.380 108.800 0.039 0.000 2.441 73 G HA2 0.338 4.298 3.960 0.001 0.000 0.294 73 G HA3 0.338 4.298 3.960 0.001 0.000 0.294 73 G C -1.306 173.627 174.900 0.055 0.000 1.393 73 G CA -0.519 44.606 45.100 0.042 0.000 0.796 73 G HN 0.360 nan 8.290 nan 0.000 0.494 74 T N 0.389 114.977 114.554 0.057 0.000 2.870 74 T HA 0.479 4.830 4.350 0.001 0.000 0.300 74 T C 0.020 174.765 174.700 0.075 0.000 0.989 74 T CA 0.096 62.241 62.100 0.075 0.000 1.139 74 T CB 1.091 69.998 68.868 0.065 0.000 0.920 74 T HN 0.596 nan 8.240 nan 0.000 0.537 75 V N 5.267 125.244 119.914 0.106 0.000 2.531 75 V HA 0.429 4.549 4.120 0.001 0.000 0.301 75 V C -0.133 176.041 176.094 0.134 0.000 1.034 75 V CA -0.940 61.415 62.300 0.092 0.000 0.865 75 V CB 1.636 33.495 31.823 0.059 0.000 0.995 75 V HN 0.716 nan 8.190 nan 0.000 0.424 76 L N 4.770 126.048 121.223 0.091 0.000 2.307 76 L HA 0.690 5.031 4.340 0.001 0.000 0.282 76 L C -0.631 176.283 176.870 0.073 0.000 1.051 76 L CA -0.728 54.166 54.840 0.090 0.000 0.804 76 L CB 1.720 43.814 42.059 0.058 0.000 1.197 76 L HN 0.351 nan 8.230 nan 0.000 0.431 77 V N 2.091 122.054 119.914 0.082 0.000 2.483 77 V HA 0.930 5.051 4.120 0.001 0.000 0.297 77 V C 0.289 176.373 176.094 -0.017 0.000 1.027 77 V CA -0.245 62.075 62.300 0.033 0.000 0.855 77 V CB 1.268 33.119 31.823 0.046 0.000 0.995 77 V HN 1.026 nan 8.190 nan 0.000 0.424 78 G N 5.622 114.409 108.800 -0.022 0.000 2.315 78 G HA2 0.453 4.414 3.960 0.001 0.000 0.294 78 G HA3 0.453 4.414 3.960 0.001 0.000 0.294 78 G C -3.476 171.413 174.900 -0.018 0.000 1.300 78 G CA -0.730 44.352 45.100 -0.031 0.000 0.843 78 G HN 0.456 nan 8.290 nan 0.000 0.527 79 P HA 0.426 nan 4.420 nan 0.000 0.267 79 P C -0.285 177.012 177.300 -0.005 0.000 1.200 79 P CA 0.549 63.643 63.100 -0.010 0.000 0.772 79 P CB 1.414 33.110 31.700 -0.008 0.000 0.855 80 T N 1.568 116.119 114.554 -0.006 0.000 3.802 80 T HA 0.269 4.620 4.350 0.001 0.000 0.397 80 T C -2.183 172.514 174.700 -0.005 0.000 1.404 80 T CA -0.842 61.256 62.100 -0.004 0.000 1.151 80 T CB 0.329 69.196 68.868 -0.001 0.000 1.329 80 T HN 0.052 nan 8.240 nan 0.000 0.474 81 P HA 0.074 nan 4.420 nan 0.000 0.219 81 P C 0.238 177.535 177.300 -0.005 0.000 1.153 81 P CA 1.689 64.785 63.100 -0.006 0.000 0.865 81 P CB 0.174 31.870 31.700 -0.006 0.000 0.788 82 A N -2.909 119.908 122.820 -0.004 0.000 2.586 82 A HA 0.450 4.770 4.320 0.001 0.000 0.290 82 A C -1.184 176.397 177.584 -0.004 0.000 1.086 82 A CA -0.819 51.215 52.037 -0.004 0.000 0.665 82 A CB 0.460 19.458 19.000 -0.003 0.000 1.279 82 A HN -0.176 nan 8.150 nan 0.000 0.423 83 N N 0.127 118.825 118.700 -0.004 0.000 2.412 83 N HA 0.331 5.072 4.740 0.001 0.000 0.258 83 N C -0.720 174.789 175.510 -0.002 0.000 1.236 83 N CA 0.387 53.435 53.050 -0.004 0.000 0.882 83 N CB 0.818 39.301 38.487 -0.006 0.000 1.066 83 N HN 0.435 nan 8.380 nan 0.000 0.465 84 V N 3.420 123.334 119.914 0.001 0.000 2.531 84 V HA 0.306 4.426 4.120 0.001 0.000 0.301 84 V C -0.005 176.091 176.094 0.003 0.000 1.034 84 V CA -0.919 61.382 62.300 0.001 0.000 0.865 84 V CB 1.865 33.690 31.823 0.003 0.000 0.995 84 V HN 0.395 nan 8.190 nan 0.000 0.424 85 I N 4.459 125.030 120.570 0.001 0.000 2.337 85 I HA 0.441 4.612 4.170 0.001 0.000 0.291 85 I C 1.046 177.164 176.117 0.002 0.000 1.046 85 I CA 0.348 61.649 61.300 0.002 0.000 1.324 85 I CB 0.611 38.609 38.000 -0.003 0.000 1.409 85 I HN 0.716 nan 8.210 nan 0.000 0.494 86 G N 5.944 114.748 108.800 0.007 0.000 2.543 86 G HA2 0.338 4.299 3.960 0.001 0.000 0.290 86 G HA3 0.338 4.299 3.960 0.001 0.000 0.290 86 G C 0.888 175.792 174.900 0.007 0.000 1.310 86 G CA -0.534 44.571 45.100 0.008 0.000 1.025 86 G HN 0.582 nan 8.290 nan 0.000 0.502 87 R N 0.106 120.611 120.500 0.008 0.000 2.148 87 R HA -0.111 4.230 4.340 0.001 0.000 0.227 87 R C 2.422 178.728 176.300 0.009 0.000 1.103 87 R CA 1.275 57.380 56.100 0.007 0.000 0.983 87 R CB -0.147 30.157 30.300 0.008 0.000 0.874 87 R HN 0.705 nan 8.270 nan 0.000 0.451 88 N N 1.011 119.720 118.700 0.014 0.000 2.149 88 N HA -0.193 4.548 4.740 0.001 0.000 0.188 88 N C 1.502 177.021 175.510 0.015 0.000 1.019 88 N CA 1.397 54.458 53.050 0.017 0.000 0.857 88 N CB -0.182 38.318 38.487 0.023 0.000 0.997 88 N HN 0.138 nan 8.380 nan 0.000 0.426 89 L N 0.626 121.857 121.223 0.013 0.000 2.209 89 L HA 0.243 4.583 4.340 0.001 0.000 0.207 89 L C 2.643 179.514 176.870 0.001 0.000 1.094 89 L CA 0.732 55.578 54.840 0.011 0.000 0.790 89 L CB -0.609 41.456 42.059 0.011 0.000 0.932 89 L HN 0.112 nan 8.230 nan 0.000 0.447 90 M N -1.000 118.598 119.600 -0.004 0.000 2.213 90 M HA -0.172 4.308 4.480 0.001 0.000 0.263 90 M C 2.077 178.370 176.300 -0.010 0.000 1.062 90 M CA 1.967 57.258 55.300 -0.015 0.000 1.105 90 M CB -0.609 31.983 32.600 -0.014 0.000 1.385 90 M HN 0.430 nan 8.290 nan 0.000 0.417 91 T N -2.216 112.338 114.554 -0.000 0.000 2.915 91 T HA -0.098 4.253 4.350 0.001 0.000 0.269 91 T C 1.729 176.435 174.700 0.009 0.000 1.071 91 T CA 0.723 62.825 62.100 0.003 0.000 1.132 91 T CB -0.176 68.696 68.868 0.007 0.000 0.878 91 T HN 0.299 nan 8.240 nan 0.000 0.479 92 Q N 1.241 121.048 119.800 0.012 0.000 2.172 92 Q HA 0.149 4.489 4.340 0.001 0.000 0.200 92 Q C 2.456 178.475 176.000 0.031 0.000 0.964 92 Q CA 1.030 56.846 55.803 0.022 0.000 0.855 92 Q CB -0.335 28.419 28.738 0.026 0.000 0.918 92 Q HN 0.849 nan 8.270 nan 0.000 0.444 93 I N -3.523 117.054 120.570 0.012 0.000 3.684 93 I HA 0.284 4.455 4.170 0.001 0.000 0.304 93 I C 0.689 176.803 176.117 -0.005 0.000 1.278 93 I CA 0.790 62.093 61.300 0.005 0.000 1.272 93 I CB -0.372 37.565 38.000 -0.105 0.000 1.029 93 I HN 0.160 nan 8.210 nan 0.000 0.458 94 G N 2.041 110.841 108.800 -0.000 0.000 2.256 94 G HA2 -0.298 3.663 3.960 0.001 0.000 0.272 94 G HA3 -0.298 3.663 3.960 0.001 0.000 0.272 94 G C 0.104 174.992 174.900 -0.021 0.000 1.076 94 G CA 0.138 45.239 45.100 0.002 0.000 0.882 94 G HN 0.624 nan 8.290 nan 0.000 0.497 95 C N 1.999 121.278 119.300 -0.035 0.000 2.415 95 C HA 0.857 5.318 4.460 0.001 0.000 0.369 95 C C 1.085 176.062 174.990 -0.022 0.000 1.279 95 C CA 0.634 59.627 59.018 -0.041 0.000 1.886 95 C CB -0.351 27.358 27.740 -0.051 0.000 2.468 95 C HN 1.105 nan 8.230 nan 0.000 0.553 96 T N 4.833 119.377 114.554 -0.018 0.000 2.916 96 T HA 0.602 4.953 4.350 0.001 0.000 0.292 96 T C -0.866 173.833 174.700 -0.002 0.000 1.055 96 T CA -0.921 61.172 62.100 -0.012 0.000 1.009 96 T CB 1.127 69.983 68.868 -0.019 0.000 1.118 96 T HN 0.392 nan 8.240 nan 0.000 0.497 97 L N 2.888 124.117 121.223 0.011 0.000 2.305 97 L HA 0.490 4.831 4.340 0.001 0.000 0.281 97 L C 0.028 176.913 176.870 0.024 0.000 1.085 97 L CA -0.210 54.659 54.840 0.048 0.000 0.813 97 L CB 0.385 42.502 42.059 0.098 0.000 1.157 97 L HN 0.715 nan 8.230 nan 0.000 0.436 98 N N 4.813 123.546 118.700 0.055 0.000 2.295 98 N HA 0.648 5.389 4.740 0.001 0.000 0.293 98 N C -0.958 174.610 175.510 0.096 0.000 1.040 98 N CA -0.202 52.834 53.050 -0.023 0.000 0.840 98 N CB 2.651 41.126 38.487 -0.019 0.000 1.468 98 N HN 0.437 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574