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 2qb9_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 2.011 122.583 120.570 0.004 0.000 2.433 6 I HA 0.462 4.632 4.170 0.000 0.000 0.292 6 I C 0.097 176.217 176.117 0.005 0.000 1.001 6 I CA -1.187 60.116 61.300 0.004 0.000 1.119 6 I CB 1.944 39.946 38.000 0.003 0.000 1.289 6 I HN 0.050 nan 8.210 nan 0.000 0.438 7 R N 5.607 126.110 120.500 0.006 0.000 2.490 7 R HA 0.573 4.913 4.340 0.000 0.000 0.278 7 R C -1.012 175.293 176.300 0.008 0.000 1.069 7 R CA -0.475 55.630 56.100 0.008 0.000 1.080 7 R CB 1.009 31.314 30.300 0.008 0.000 1.030 7 R HN 0.431 nan 8.270 nan 0.000 0.491 8 I N 2.653 123.229 120.570 0.010 0.000 2.796 8 I HA 0.176 4.346 4.170 0.000 0.000 0.277 8 I C -0.358 175.767 176.117 0.014 0.000 1.331 8 I CA -0.188 61.118 61.300 0.010 0.000 0.983 8 I CB 0.963 38.968 38.000 0.008 0.000 1.410 8 I HN 0.246 nan 8.210 nan 0.000 0.561 9 R N 5.059 125.568 120.500 0.015 0.000 2.288 9 R HA 0.466 4.806 4.340 0.000 0.000 0.330 9 R C -0.745 175.569 176.300 0.023 0.000 1.069 9 R CA -0.199 55.914 56.100 0.021 0.000 0.941 9 R CB 0.582 30.895 30.300 0.021 0.000 0.998 9 R HN 0.458 nan 8.270 nan 0.000 0.452 10 L N 4.025 125.266 121.223 0.030 0.000 2.307 10 L HA 0.484 4.824 4.340 0.000 0.000 0.284 10 L C 0.117 177.019 176.870 0.053 0.000 1.023 10 L CA -0.576 54.284 54.840 0.032 0.000 0.810 10 L CB 1.453 43.529 42.059 0.028 0.000 1.231 10 L HN 0.346 nan 8.230 nan 0.000 0.423 11 K N 2.967 123.398 120.400 0.053 0.000 2.507 11 K HA 0.836 5.156 4.320 0.000 0.000 0.251 11 K C -1.247 175.402 176.600 0.082 0.000 0.943 11 K CA -0.571 55.770 56.287 0.089 0.000 0.794 11 K CB 2.800 35.353 32.500 0.089 0.000 1.188 11 K HN 0.662 nan 8.250 nan 0.000 0.428 12 A N 2.243 125.163 122.820 0.167 0.000 2.556 12 A HA 0.580 4.900 4.320 0.000 0.000 0.294 12 A C -0.517 177.333 177.584 0.444 0.000 1.091 12 A CA -0.800 51.334 52.037 0.162 0.000 0.704 12 A CB 0.618 19.683 19.000 0.108 0.000 1.300 12 A HN 0.814 nan 8.150 nan 0.000 0.406 13 F N 0.250 120.292 119.950 0.154 0.000 2.769 13 F HA 0.133 4.660 4.527 0.000 0.000 0.304 13 F C 0.347 176.327 175.800 0.299 0.000 1.158 13 F CA 0.600 58.703 58.000 0.172 0.000 1.398 13 F CB 0.120 39.174 39.000 0.091 0.000 1.094 13 F HN 0.764 nan 8.300 nan 0.000 0.553 14 D N -3.090 117.626 120.400 0.527 0.000 2.812 14 D HA -0.024 4.616 4.640 0.000 0.000 0.210 14 D C 0.754 177.006 176.300 -0.080 0.000 1.260 14 D CA -0.678 53.488 54.000 0.277 0.000 0.817 14 D CB 0.316 41.231 40.800 0.191 0.000 1.694 14 D HN 0.002 nan 8.370 nan 0.000 0.530 15 H N 2.899 121.546 119.070 -0.705 0.000 2.390 15 H HA -0.107 4.449 4.556 0.000 0.000 0.298 15 H C 1.323 176.538 175.328 -0.189 0.000 1.106 15 H CA 1.499 57.246 56.048 -0.502 0.000 1.297 15 H CB -0.218 29.267 29.762 -0.463 0.000 1.375 15 H HN 0.461 nan 8.280 nan 0.000 0.509 16 R N 0.389 120.379 120.500 -0.850 0.000 2.103 16 R HA -0.118 4.222 4.340 0.000 0.000 0.234 16 R C 2.954 179.106 176.300 -0.245 0.000 1.132 16 R CA 1.774 57.532 56.100 -0.570 0.000 0.925 16 R CB -0.509 29.547 30.300 -0.407 0.000 0.842 16 R HN 0.305 nan 8.270 nan 0.000 0.430 17 L N 0.610 121.744 121.223 -0.149 0.000 1.990 17 L HA -0.240 4.100 4.340 0.000 0.000 0.213 17 L C 2.511 179.347 176.870 -0.057 0.000 1.072 17 L CA 1.432 56.228 54.840 -0.075 0.000 0.755 17 L CB -0.259 41.781 42.059 -0.032 0.000 0.889 17 L HN 0.325 nan 8.230 nan 0.000 0.432 18 I N -0.337 120.209 120.570 -0.040 0.000 2.208 18 I HA -0.361 3.809 4.170 0.000 0.000 0.245 18 I C 1.946 178.050 176.117 -0.022 0.000 1.097 18 I CA 1.623 62.918 61.300 -0.009 0.000 1.363 18 I CB -0.165 37.859 38.000 0.040 0.000 1.051 18 I HN 0.359 nan 8.210 nan 0.000 0.413 19 D N 0.425 120.794 120.400 -0.052 0.000 2.116 19 D HA -0.247 4.393 4.640 0.000 0.000 0.193 19 D C 2.215 178.493 176.300 -0.036 0.000 0.998 19 D CA 1.462 55.437 54.000 -0.042 0.000 0.836 19 D CB -0.299 40.459 40.800 -0.070 0.000 0.951 19 D HN 0.508 nan 8.370 nan 0.000 0.449 20 Q N 0.245 120.015 119.800 -0.049 0.000 2.020 20 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 20 Q C 2.301 178.286 176.000 -0.025 0.000 0.982 20 Q CA 1.477 57.258 55.803 -0.038 0.000 0.838 20 Q CB -0.234 28.478 28.738 -0.044 0.000 0.899 20 Q HN 0.235 nan 8.270 nan 0.000 0.423 21 A N 0.510 123.316 122.820 -0.024 0.000 1.986 21 A HA -0.217 4.103 4.320 0.000 0.000 0.220 21 A C 2.144 179.722 177.584 -0.009 0.000 1.171 21 A CA 2.028 54.055 52.037 -0.016 0.000 0.640 21 A CB -0.754 18.237 19.000 -0.015 0.000 0.811 21 A HN 0.353 nan 8.150 nan 0.000 0.451 22 T N -0.209 114.341 114.554 -0.007 0.000 2.781 22 T HA 0.163 4.513 4.350 0.000 0.000 0.252 22 T C 2.284 176.982 174.700 -0.003 0.000 1.039 22 T CA 1.183 63.283 62.100 -0.001 0.000 1.147 22 T CB -0.535 68.336 68.868 0.006 0.000 0.865 22 T HN 0.575 nan 8.240 nan 0.000 0.423 23 A N 1.178 123.994 122.820 -0.006 0.000 2.139 23 A HA -0.166 4.154 4.320 0.000 0.000 0.221 23 A C 2.094 179.674 177.584 -0.007 0.000 1.159 23 A CA 1.886 53.919 52.037 -0.007 0.000 0.662 23 A CB -0.586 18.407 19.000 -0.010 0.000 0.796 23 A HN 0.624 nan 8.150 nan 0.000 0.463 24 E N -0.372 119.822 120.200 -0.009 0.000 2.076 24 E HA -0.058 4.292 4.350 0.000 0.000 0.190 24 E C 1.796 178.392 176.600 -0.006 0.000 0.979 24 E CA 0.842 57.237 56.400 -0.009 0.000 0.807 24 E CB -0.136 29.558 29.700 -0.011 0.000 0.761 24 E HN 0.689 nan 8.360 nan 0.000 0.454 25 I N 0.281 120.848 120.570 -0.005 0.000 2.202 25 I HA -0.222 3.948 4.170 0.000 0.000 0.242 25 I C 2.280 178.397 176.117 -0.001 0.000 1.091 25 I CA 0.554 61.853 61.300 -0.003 0.000 1.368 25 I CB -0.161 37.839 38.000 -0.001 0.000 1.058 25 I HN 0.038 nan 8.210 nan 0.000 0.410 26 V N 0.988 120.902 119.914 -0.000 0.000 2.295 26 V HA -0.310 3.810 4.120 0.000 0.000 0.246 26 V C 2.525 178.619 176.094 -0.000 0.000 1.049 26 V CA 2.220 64.520 62.300 0.001 0.000 1.024 26 V CB -0.759 31.066 31.823 0.002 0.000 0.648 26 V HN 0.525 nan 8.190 nan 0.000 0.447 27 E N 0.808 121.006 120.200 -0.002 0.000 2.021 27 E HA -0.315 4.035 4.350 0.000 0.000 0.200 27 E C 2.324 178.923 176.600 -0.002 0.000 1.015 27 E CA 2.747 59.146 56.400 -0.002 0.000 0.824 27 E CB -0.346 29.351 29.700 -0.004 0.000 0.762 27 E HN 0.764 nan 8.360 nan 0.000 0.454 28 T N -0.724 113.828 114.554 -0.003 0.000 2.622 28 T HA -0.118 4.232 4.350 0.000 0.000 0.266 28 T C 2.130 176.829 174.700 -0.002 0.000 1.047 28 T CA 1.965 64.063 62.100 -0.003 0.000 1.159 28 T CB -0.871 67.995 68.868 -0.003 0.000 0.863 28 T HN 0.306 nan 8.240 nan 0.000 0.422 29 A N 2.100 124.919 122.820 -0.001 0.000 1.997 29 A HA -0.191 4.129 4.320 0.000 0.000 0.221 29 A C 2.427 180.011 177.584 0.000 0.000 1.172 29 A CA 2.085 54.122 52.037 -0.000 0.000 0.645 29 A CB -0.767 18.233 19.000 0.000 0.000 0.813 29 A HN 0.684 nan 8.150 nan 0.000 0.454 30 K N -0.446 119.954 120.400 -0.000 0.000 2.001 30 K HA -0.120 4.200 4.320 0.000 0.000 0.208 30 K C 0.965 177.564 176.600 -0.000 0.000 1.048 30 K CA 1.411 57.698 56.287 0.000 0.000 0.932 30 K CB -0.146 32.355 32.500 0.000 0.000 0.715 30 K HN 0.612 nan 8.250 nan 0.000 0.437 31 R N 0.979 121.478 120.500 -0.001 0.000 4.792 31 R HA 0.076 4.416 4.340 0.000 0.000 0.205 31 R C 0.522 176.821 176.300 -0.001 0.000 1.875 31 R CA 0.406 56.506 56.100 -0.001 0.000 1.588 31 R CB 0.102 30.401 30.300 -0.001 0.000 1.401 31 R HN -0.005 nan 8.270 nan 0.000 0.834 32 T N -2.587 111.967 114.554 -0.001 0.000 3.852 32 T HA 0.245 4.595 4.350 0.000 0.000 0.302 32 T C 0.611 175.311 174.700 -0.000 0.000 0.887 32 T CA 0.391 62.491 62.100 -0.001 0.000 0.826 32 T CB 0.239 69.106 68.868 -0.001 0.000 1.185 32 T HN 0.548 nan 8.240 nan 0.000 0.787 33 G N 1.885 110.685 108.800 0.000 0.000 2.340 33 G HA2 0.335 4.295 3.960 0.000 0.000 0.106 33 G HA3 0.335 4.295 3.960 0.000 0.000 0.106 33 G C 0.447 175.347 174.900 0.001 0.000 2.445 33 G CA 0.226 45.327 45.100 0.000 0.000 1.363 33 G HN 1.213 nan 8.290 nan 0.000 0.412 34 A N 1.051 123.871 122.820 0.001 0.000 2.632 34 A HA 0.384 4.704 4.320 0.000 0.000 0.229 34 A C 1.454 179.039 177.584 0.002 0.000 1.047 34 A CA 1.907 53.945 52.037 0.001 0.000 0.754 34 A CB 0.005 19.006 19.000 0.002 0.000 0.969 34 A HN 1.377 nan 8.150 nan 0.000 0.509 35 Q N 1.067 120.868 119.800 0.002 0.000 2.376 35 Q HA 0.394 4.734 4.340 0.000 0.000 0.206 35 Q C -0.069 175.933 176.000 0.003 0.000 0.921 35 Q CA 0.404 56.208 55.803 0.002 0.000 0.911 35 Q CB -0.189 28.551 28.738 0.002 0.000 1.032 35 Q HN 1.045 nan 8.270 nan 0.000 0.510 36 V N 1.316 121.232 119.914 0.003 0.000 3.478 36 V HA -0.201 3.919 4.120 0.000 0.000 0.498 36 V C 0.073 176.170 176.094 0.005 0.000 0.682 36 V CA 0.731 63.033 62.300 0.004 0.000 2.047 36 V CB -0.533 31.292 31.823 0.004 0.000 2.481 36 V HN 0.552 nan 8.190 nan 0.000 0.507 37 R N 3.039 123.543 120.500 0.006 0.000 2.788 37 R HA 0.474 4.814 4.340 0.000 0.000 0.264 37 R C 0.829 177.133 176.300 0.008 0.000 1.267 37 R CA 1.134 57.238 56.100 0.006 0.000 1.213 37 R CB -0.170 30.134 30.300 0.007 0.000 1.256 37 R HN 2.345 nan 8.270 nan 0.000 0.556 38 G N 1.442 110.247 108.800 0.007 0.000 2.915 38 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 38 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 38 G C -2.491 172.416 174.900 0.011 0.000 1.414 38 G CA -0.516 44.589 45.100 0.008 0.000 1.053 38 G HN 0.243 nan 8.290 nan 0.000 0.598 39 P HA 0.322 nan 4.420 nan 0.000 0.275 39 P C 0.282 177.594 177.300 0.019 0.000 1.276 39 P CA 0.050 63.159 63.100 0.015 0.000 0.782 39 P CB 0.294 32.002 31.700 0.014 0.000 0.851 40 I N 7.086 127.668 120.570 0.021 0.000 2.396 40 I HA 0.216 4.387 4.170 0.000 0.000 0.292 40 I C -0.860 175.276 176.117 0.032 0.000 0.999 40 I CA -2.523 58.791 61.300 0.023 0.000 1.310 40 I CB 1.677 39.690 38.000 0.021 0.000 1.404 40 I HN 0.175 nan 8.210 nan 0.000 0.496 41 P HA 0.030 nan 4.420 nan 0.000 0.215 41 P C -0.022 177.309 177.300 0.052 0.000 1.160 41 P CA 0.527 63.656 63.100 0.048 0.000 0.869 41 P CB 0.557 32.284 31.700 0.045 0.000 0.782 42 L N -1.595 119.652 121.223 0.039 0.000 0.586 42 L HA -0.105 4.235 4.340 0.000 0.000 0.356 42 L C -2.228 174.664 176.870 0.037 0.000 1.004 42 L CA -0.068 54.792 54.840 0.034 0.000 1.223 42 L CB -2.536 39.544 42.059 0.035 0.000 0.012 42 L HN 0.181 nan 8.230 nan 0.000 0.092 43 P HA 0.095 nan 4.420 nan 0.000 0.267 43 P C -0.630 176.680 177.300 0.016 0.000 1.200 43 P CA -0.013 63.097 63.100 0.017 0.000 0.772 43 P CB 0.392 32.096 31.700 0.006 0.000 0.855 44 T N 3.844 118.400 114.554 0.004 0.000 2.929 44 T HA 0.245 4.595 4.350 0.000 0.000 0.331 44 T C 0.507 175.170 174.700 -0.062 0.000 1.120 44 T CA -0.519 61.563 62.100 -0.029 0.000 0.973 44 T CB 0.044 68.885 68.868 -0.045 0.000 1.036 44 T HN 0.246 nan 8.240 nan 0.000 0.502 45 R N 3.299 123.767 120.500 -0.054 0.000 2.449 45 R HA 0.152 4.492 4.340 0.000 0.000 0.296 45 R C 0.402 176.645 176.300 -0.095 0.000 1.047 45 R CA 0.076 56.140 56.100 -0.061 0.000 1.018 45 R CB 0.449 30.724 30.300 -0.042 0.000 0.962 45 R HN 0.591 nan 8.270 nan 0.000 0.428 46 K N 1.817 122.157 120.400 -0.100 0.000 2.507 46 K HA 0.287 4.607 4.320 0.000 0.000 0.253 46 K C -0.947 175.576 176.600 -0.128 0.000 0.969 46 K CA -0.853 55.363 56.287 -0.118 0.000 0.908 46 K CB 1.726 34.163 32.500 -0.105 0.000 1.127 46 K HN 0.197 nan 8.250 nan 0.000 0.437 47 E N 2.938 123.053 120.200 -0.141 0.000 2.217 47 E HA 0.138 4.488 4.350 0.000 0.000 0.279 47 E C -0.618 175.789 176.600 -0.321 0.000 1.068 47 E CA -0.045 56.209 56.400 -0.243 0.000 0.882 47 E CB 0.692 30.276 29.700 -0.193 0.000 1.039 47 E HN 0.358 nan 8.360 nan 0.000 0.418 48 R N 2.453 122.701 120.500 -0.421 0.000 2.643 48 R HA 0.580 4.920 4.340 0.000 0.000 0.272 48 R C -0.637 175.289 176.300 -0.622 0.000 0.995 48 R CA -0.679 55.238 56.100 -0.306 0.000 1.032 48 R CB 1.047 31.255 30.300 -0.153 0.000 1.126 48 R HN 0.376 nan 8.270 nan 0.000 0.505 49 F N -0.586 119.373 119.950 0.015 0.000 2.557 49 F HA 0.286 4.813 4.527 0.000 0.000 0.316 49 F C -0.145 175.612 175.800 -0.073 0.000 1.141 49 F CA -0.681 57.322 58.000 0.005 0.000 0.922 49 F CB 2.491 41.536 39.000 0.075 0.000 1.194 49 F HN 0.252 nan 8.300 nan 0.000 0.443 50 T N 3.271 117.867 114.554 0.070 0.000 2.794 50 T HA 0.654 5.004 4.350 0.000 0.000 0.280 50 T C -1.199 173.485 174.700 -0.026 0.000 0.987 50 T CA -0.644 61.434 62.100 -0.036 0.000 0.993 50 T CB 1.608 70.451 68.868 -0.041 0.000 0.939 50 T HN 0.503 nan 8.240 nan 0.000 0.449 51 V N 4.936 124.787 119.914 -0.105 0.000 2.891 51 V HA 0.477 4.597 4.120 0.000 0.000 0.304 51 V C -1.406 174.638 176.094 -0.083 0.000 1.171 51 V CA -1.151 61.109 62.300 -0.067 0.000 0.943 51 V CB 1.610 33.410 31.823 -0.038 0.000 1.037 51 V HN 0.767 nan 8.190 nan 0.000 0.427 52 L N 6.403 127.601 121.223 -0.042 0.000 2.540 52 L HA 0.207 4.547 4.340 0.000 0.000 0.276 52 L C 1.338 178.192 176.870 -0.028 0.000 1.212 52 L CA 1.092 55.910 54.840 -0.037 0.000 0.893 52 L CB 0.255 42.301 42.059 -0.022 0.000 1.138 52 L HN 0.776 nan 8.230 nan 0.000 0.491 53 I N 0.737 121.289 120.570 -0.030 0.000 2.333 53 I HA -0.060 4.110 4.170 0.000 0.000 0.246 53 I C 1.381 177.503 176.117 0.009 0.000 1.106 53 I CA 0.499 61.794 61.300 -0.008 0.000 1.411 53 I CB 0.376 38.370 38.000 -0.011 0.000 1.082 53 I HN 0.667 nan 8.210 nan 0.000 0.420 54 S N 2.347 118.049 115.700 0.003 0.000 2.545 54 S HA 0.331 4.801 4.470 0.000 0.000 0.275 54 S C -2.239 172.376 174.600 0.024 0.000 1.299 54 S CA -1.447 56.761 58.200 0.014 0.000 1.048 54 S CB 0.631 63.835 63.200 0.007 0.000 0.938 54 S HN 0.164 nan 8.310 nan 0.000 0.496 55 P HA 0.231 nan 4.420 nan 0.000 0.281 55 P C -0.654 176.730 177.300 0.140 0.000 1.252 55 P CA 0.260 63.403 63.100 0.072 0.000 0.778 55 P CB 0.140 31.879 31.700 0.064 0.000 0.895 56 H N 1.282 120.353 119.070 0.002 0.000 4.280 56 H HA -0.177 4.379 4.556 0.000 0.000 0.273 56 H C -0.093 175.235 175.328 0.000 0.000 0.628 56 H CA 0.710 56.759 56.048 0.001 0.000 0.758 56 H CB -1.092 28.671 29.762 0.002 0.000 1.166 56 H HN 0.457 nan 8.280 nan 0.000 0.310 57 V N 4.063 123.617 119.914 -0.599 0.000 3.864 57 V HA -0.348 3.772 4.120 0.000 0.000 0.549 57 V C 0.527 176.510 176.094 -0.186 0.000 0.690 57 V CA 1.456 63.494 62.300 -0.437 0.000 2.117 57 V CB -0.240 31.261 31.823 -0.538 0.000 2.501 57 V HN 1.743 nan 8.190 nan 0.000 0.523 58 N N -0.117 118.506 118.700 -0.130 0.000 2.590 58 N HA -0.168 4.572 4.740 0.000 0.000 0.273 58 N C 0.600 176.074 175.510 -0.060 0.000 1.210 58 N CA 1.284 54.290 53.050 -0.073 0.000 0.676 58 N CB -0.563 37.894 38.487 -0.050 0.000 0.881 58 N HN 0.959 nan 8.380 nan 0.000 0.550 59 K N -0.826 119.541 120.400 -0.056 0.000 2.217 59 K HA -0.004 4.316 4.320 0.000 0.000 0.202 59 K C 0.842 177.419 176.600 -0.038 0.000 1.051 59 K CA 1.192 57.452 56.287 -0.045 0.000 0.952 59 K CB 0.161 32.637 32.500 -0.041 0.000 0.736 59 K HN 0.031 nan 8.250 nan 0.000 0.453 60 D N 1.138 121.516 120.400 -0.035 0.000 2.378 60 D HA 0.047 4.687 4.640 0.000 0.000 0.222 60 D C 1.485 177.766 176.300 -0.032 0.000 0.980 60 D CA 0.799 54.780 54.000 -0.031 0.000 0.907 60 D CB 0.071 40.855 40.800 -0.026 0.000 0.899 60 D HN 0.428 nan 8.370 nan 0.000 0.527 61 A N 0.796 123.596 122.820 -0.033 0.000 1.904 61 A HA -0.071 4.249 4.320 0.000 0.000 0.207 61 A C 0.846 178.404 177.584 -0.043 0.000 1.231 61 A CA 0.939 52.957 52.037 -0.032 0.000 0.655 61 A CB -0.024 18.959 19.000 -0.029 0.000 0.875 61 A HN 0.145 nan 8.150 nan 0.000 0.478 62 R N -1.355 119.113 120.500 -0.052 0.000 3.645 62 R HA -0.130 4.210 4.340 0.000 0.000 0.571 62 R C -1.127 175.105 176.300 -0.113 0.000 0.241 62 R CA 1.164 57.218 56.100 -0.077 0.000 1.765 62 R CB -1.377 28.882 30.300 -0.068 0.000 0.977 62 R HN 0.832 nan 8.270 nan 0.000 0.578 63 D N 0.191 120.478 120.400 -0.189 0.000 2.787 63 D HA 0.150 4.790 4.640 0.000 0.000 0.215 63 D C -1.116 174.929 176.300 -0.425 0.000 1.246 63 D CA -0.419 53.401 54.000 -0.300 0.000 0.798 63 D CB 1.082 41.640 40.800 -0.403 0.000 1.649 63 D HN 0.263 nan 8.370 nan 0.000 0.507 64 Q N 2.595 122.209 119.800 -0.310 0.000 2.290 64 Q HA 0.417 4.757 4.340 0.000 0.000 0.259 64 Q C -0.702 175.256 176.000 -0.069 0.000 0.941 64 Q CA -0.382 55.310 55.803 -0.186 0.000 0.912 64 Q CB 1.920 30.624 28.738 -0.057 0.000 1.244 64 Q HN 0.481 nan 8.270 nan 0.000 0.441 65 Y N 0.330 120.686 120.300 0.093 0.000 2.602 65 Y HA 0.474 5.024 4.550 0.000 0.000 0.342 65 Y C 0.230 176.217 175.900 0.145 0.000 1.029 65 Y CA -1.081 57.085 58.100 0.110 0.000 1.080 65 Y CB 2.579 41.112 38.460 0.121 0.000 1.284 65 Y HN 0.620 nan 8.280 nan 0.000 0.485 66 E N 0.656 121.028 120.200 0.288 0.000 2.390 66 E HA 0.536 4.887 4.350 0.000 0.000 0.280 66 E C -2.161 174.479 176.600 0.066 0.000 0.992 66 E CA -0.817 55.681 56.400 0.162 0.000 0.790 66 E CB 2.242 31.978 29.700 0.060 0.000 1.248 66 E HN 0.602 nan 8.360 nan 0.000 0.447 67 I N 2.285 122.851 120.570 -0.006 0.000 2.521 67 I HA 0.321 4.491 4.170 0.000 0.000 0.277 67 I C -0.401 175.562 176.117 -0.257 0.000 1.054 67 I CA -0.727 60.456 61.300 -0.194 0.000 1.117 67 I CB 1.349 39.187 38.000 -0.272 0.000 1.217 67 I HN 0.350 nan 8.210 nan 0.000 0.469 68 R N 4.058 124.414 120.500 -0.241 0.000 2.288 68 R HA 0.270 4.610 4.340 0.000 0.000 0.330 68 R C -0.365 175.691 176.300 -0.406 0.000 1.069 68 R CA -0.072 55.837 56.100 -0.319 0.000 0.941 68 R CB 0.318 30.436 30.300 -0.303 0.000 0.998 68 R HN 0.394 nan 8.270 nan 0.000 0.452 69 T N 4.433 118.805 114.554 -0.303 0.000 3.145 69 T HA 0.160 4.510 4.350 0.000 0.000 0.348 69 T C 0.142 174.786 174.700 -0.094 0.000 1.299 69 T CA -0.638 61.417 62.100 -0.074 0.000 1.037 69 T CB -0.119 68.775 68.868 0.042 0.000 1.122 69 T HN 0.409 nan 8.240 nan 0.000 0.600 70 H N 2.693 121.842 119.070 0.131 0.000 2.730 70 H HA 0.568 5.124 4.556 0.000 0.000 0.376 70 H C 0.444 175.827 175.328 0.092 0.000 1.299 70 H CA -0.315 55.793 56.048 0.100 0.000 1.447 70 H CB 0.814 30.646 29.762 0.117 0.000 1.493 70 H HN 0.517 nan 8.280 nan 0.000 0.619 71 L N -1.560 119.782 121.223 0.199 0.000 2.671 71 L HA 0.695 5.035 4.340 0.000 0.000 0.259 71 L C -1.370 175.557 176.870 0.094 0.000 1.021 71 L CA -1.263 53.650 54.840 0.122 0.000 0.871 71 L CB 2.518 44.628 42.059 0.085 0.000 1.472 71 L HN 0.334 nan 8.230 nan 0.000 0.410 72 R N 1.641 122.181 120.500 0.067 0.000 2.725 72 R HA 0.505 4.845 4.340 0.000 0.000 0.277 72 R C -0.264 176.058 176.300 0.036 0.000 0.987 72 R CA -0.753 55.377 56.100 0.049 0.000 0.901 72 R CB 2.334 32.658 30.300 0.041 0.000 1.207 72 R HN 0.768 nan 8.270 nan 0.000 0.463 73 L N 1.335 122.576 121.223 0.029 0.000 2.265 73 L HA 0.070 4.411 4.340 0.000 0.000 0.195 73 L C 1.126 178.006 176.870 0.018 0.000 1.083 73 L CA 1.389 56.242 54.840 0.023 0.000 0.798 73 L CB -0.341 41.731 42.059 0.021 0.000 0.989 73 L HN 0.537 nan 8.230 nan 0.000 0.472 74 V N -0.416 119.507 119.914 0.016 0.000 0.663 74 V HA -0.382 3.738 4.120 0.000 0.000 0.092 74 V C 0.480 176.580 176.094 0.010 0.000 1.173 74 V CA 1.679 63.986 62.300 0.012 0.000 3.186 74 V CB -1.326 30.504 31.823 0.011 0.000 0.398 74 V HN 0.757 nan 8.190 nan 0.000 0.384 75 D N 1.177 121.582 120.400 0.009 0.000 4.028 75 D HA -0.161 4.479 4.640 0.000 0.000 0.233 75 D C -0.445 175.859 176.300 0.007 0.000 1.080 75 D CA 1.028 55.032 54.000 0.008 0.000 1.181 75 D CB -0.471 40.335 40.800 0.009 0.000 0.815 75 D HN 1.124 nan 8.370 nan 0.000 0.401 76 I N -0.178 120.395 120.570 0.005 0.000 2.588 76 I HA 0.333 4.503 4.170 0.000 0.000 0.283 76 I C 0.675 176.795 176.117 0.004 0.000 1.119 76 I CA -0.569 60.734 61.300 0.004 0.000 1.419 76 I CB 0.734 38.736 38.000 0.003 0.000 1.394 76 I HN 0.008 nan 8.210 nan 0.000 0.562 77 V N 3.900 123.816 119.914 0.004 0.000 2.837 77 V HA 0.350 4.470 4.120 0.000 0.000 0.310 77 V C 0.005 176.101 176.094 0.003 0.000 1.059 77 V CA -0.886 61.416 62.300 0.003 0.000 1.004 77 V CB 0.659 32.485 31.823 0.003 0.000 1.045 77 V HN 0.956 nan 8.190 nan 0.000 0.465 78 E N 0.948 121.149 120.200 0.002 0.000 2.560 78 E HA -0.149 4.201 4.350 0.000 0.000 0.158 78 E C -2.372 174.229 176.600 0.002 0.000 1.709 78 E CA 0.123 56.524 56.400 0.002 0.000 0.653 78 E CB -1.445 28.256 29.700 0.002 0.000 1.090 78 E HN 0.630 nan 8.360 nan 0.000 0.355 79 P HA 0.037 nan 4.420 nan 0.000 0.271 79 P C -0.351 176.949 177.300 0.001 0.000 1.233 79 P CA -0.076 63.025 63.100 0.002 0.000 0.789 79 P CB 0.939 32.640 31.700 0.002 0.000 0.951 80 T N 0.952 115.506 114.554 0.001 0.000 2.928 80 T HA 0.077 4.427 4.350 0.000 0.000 0.296 80 T C 0.925 175.625 174.700 0.000 0.000 1.000 80 T CA -0.410 61.690 62.100 0.000 0.000 0.989 80 T CB 1.747 70.615 68.868 0.000 0.000 1.005 80 T HN 0.451 nan 8.240 nan 0.000 0.442 81 E N 3.172 123.372 120.200 0.000 0.000 2.113 81 E HA -0.296 4.054 4.350 0.000 0.000 0.210 81 E C 1.844 178.444 176.600 -0.000 0.000 1.040 81 E CA 2.188 58.588 56.400 -0.000 0.000 0.847 81 E CB 0.056 29.756 29.700 -0.000 0.000 0.755 81 E HN 0.800 nan 8.360 nan 0.000 0.459 82 K N -0.775 119.625 120.400 -0.000 0.000 2.001 82 K HA -0.042 4.278 4.320 0.000 0.000 0.208 82 K C 2.313 178.912 176.600 -0.001 0.000 1.048 82 K CA 1.761 58.048 56.287 -0.001 0.000 0.932 82 K CB -0.823 31.677 32.500 -0.001 0.000 0.715 82 K HN -0.066 nan 8.250 nan 0.000 0.437 83 T N 1.933 116.487 114.554 -0.001 0.000 2.653 83 T HA -0.148 4.202 4.350 0.000 0.000 0.268 83 T C 2.119 176.818 174.700 -0.001 0.000 1.035 83 T CA 1.915 64.014 62.100 -0.001 0.000 1.154 83 T CB -0.529 68.339 68.868 -0.000 0.000 0.862 83 T HN 0.077 nan 8.240 nan 0.000 0.441 84 V N 1.914 121.828 119.914 -0.000 0.000 2.453 84 V HA -0.173 3.947 4.120 0.000 0.000 0.252 84 V C 2.048 178.141 176.094 -0.001 0.000 1.068 84 V CA 1.731 64.031 62.300 -0.000 0.000 1.070 84 V CB -0.446 31.377 31.823 0.000 0.000 0.664 84 V HN 0.524 nan 8.190 nan 0.000 0.461 85 D N -0.511 119.888 120.400 -0.001 0.000 2.360 85 D HA 0.178 4.818 4.640 0.000 0.000 0.210 85 D C 2.026 178.325 176.300 -0.002 0.000 1.047 85 D CA 0.913 54.912 54.000 -0.002 0.000 0.854 85 D CB 0.507 41.306 40.800 -0.001 0.000 0.936 85 D HN 0.455 nan 8.370 nan 0.000 0.514 86 A N 0.787 123.606 122.820 -0.002 0.000 2.066 86 A HA -0.081 4.239 4.320 0.000 0.000 0.218 86 A C 1.822 179.405 177.584 -0.003 0.000 1.157 86 A CA 0.619 52.655 52.037 -0.002 0.000 0.670 86 A CB -0.166 18.832 19.000 -0.002 0.000 0.804 86 A HN 0.113 nan 8.150 nan 0.000 0.453 87 L N -1.401 119.820 121.223 -0.003 0.000 2.478 87 L HA 0.057 4.397 4.340 0.000 0.000 0.223 87 L C 1.876 178.744 176.870 -0.004 0.000 1.140 87 L CA 0.920 55.758 54.840 -0.004 0.000 0.842 87 L CB -1.523 40.534 42.059 -0.003 0.000 0.953 87 L HN 0.287 nan 8.230 nan 0.000 0.452 88 M N -0.623 118.975 119.600 -0.004 0.000 2.374 88 M HA -0.094 4.386 4.480 0.000 0.000 0.264 88 M C 2.191 178.488 176.300 -0.005 0.000 1.067 88 M CA 1.342 56.639 55.300 -0.004 0.000 1.103 88 M CB -0.507 32.091 32.600 -0.003 0.000 1.402 88 M HN 0.028 nan 8.290 nan 0.000 0.444 89 R N -0.619 119.878 120.500 -0.005 0.000 2.087 89 R HA 0.223 4.563 4.340 0.000 0.000 0.216 89 R C 0.076 176.372 176.300 -0.007 0.000 1.114 89 R CA 0.346 56.443 56.100 -0.005 0.000 1.002 89 R CB -0.374 29.923 30.300 -0.005 0.000 0.903 89 R HN 0.189 nan 8.270 nan 0.000 0.445 90 L N 2.793 124.012 121.223 -0.006 0.000 2.312 90 L HA 0.248 4.588 4.340 0.000 0.000 0.287 90 L C -1.651 175.214 176.870 -0.008 0.000 1.091 90 L CA -0.049 54.786 54.840 -0.008 0.000 0.846 90 L CB 0.253 42.308 42.059 -0.007 0.000 1.219 90 L HN 0.297 nan 8.230 nan 0.000 0.439 91 D N 5.710 126.104 120.400 -0.010 0.000 2.251 91 D HA 0.357 4.997 4.640 0.000 0.000 0.210 91 D C -0.691 175.600 176.300 -0.014 0.000 1.304 91 D CA -0.600 53.393 54.000 -0.012 0.000 0.912 91 D CB 0.041 40.834 40.800 -0.010 0.000 1.553 91 D HN 0.280 nan 8.370 nan 0.000 0.526 92 L N -1.872 119.341 121.223 -0.017 0.000 3.266 92 L HA 0.965 5.305 4.340 0.000 0.000 0.226 92 L C -0.128 176.727 176.870 -0.025 0.000 1.816 92 L CA -0.733 54.095 54.840 -0.020 0.000 1.794 92 L CB -0.683 41.365 42.059 -0.018 0.000 1.852 92 L HN 0.883 nan 8.230 nan 0.000 0.539 93 A N 0.392 123.196 122.820 -0.027 0.000 1.900 93 A HA 0.045 4.365 4.320 0.000 0.000 0.251 93 A C 1.368 178.926 177.584 -0.042 0.000 1.334 93 A CA 1.047 53.065 52.037 -0.033 0.000 0.728 93 A CB -1.697 17.284 19.000 -0.031 0.000 1.197 93 A HN 1.701 nan 8.150 nan 0.000 0.278 94 A N 1.629 124.422 122.820 -0.044 0.000 2.076 94 A HA 0.186 4.506 4.320 0.000 0.000 0.220 94 A C 2.494 180.028 177.584 -0.084 0.000 1.160 94 A CA 2.283 54.286 52.037 -0.056 0.000 0.653 94 A CB -0.749 18.223 19.000 -0.048 0.000 0.801 94 A HN 2.212 nan 8.150 nan 0.000 0.455 95 G N -0.416 108.335 108.800 -0.082 0.000 2.422 95 G HA2 0.134 4.094 3.960 0.000 0.000 0.218 95 G HA3 0.134 4.094 3.960 0.000 0.000 0.218 95 G C 0.921 175.731 174.900 -0.150 0.000 1.140 95 G CA 1.229 46.258 45.100 -0.118 0.000 0.775 95 G HN 0.973 nan 8.290 nan 0.000 0.545 96 V N -1.519 118.339 119.914 -0.095 0.000 3.336 96 V HA 0.702 4.822 4.120 0.000 0.000 0.314 96 V C -0.801 175.248 176.094 -0.075 0.000 1.088 96 V CA -0.717 61.538 62.300 -0.076 0.000 1.033 96 V CB 1.937 33.740 31.823 -0.034 0.000 1.181 96 V HN 0.295 nan 8.190 nan 0.000 0.449 97 D N 0.235 120.606 120.400 -0.049 0.000 2.753 97 D HA 0.489 5.129 4.640 0.000 0.000 0.224 97 D C -0.896 175.396 176.300 -0.013 0.000 1.213 97 D CA -0.343 53.635 54.000 -0.037 0.000 0.833 97 D CB 2.053 42.828 40.800 -0.043 0.000 1.607 97 D HN 1.013 nan 8.370 nan 0.000 0.463 98 V N -0.657 119.251 119.914 -0.011 0.000 2.513 98 V HA 0.561 4.681 4.120 0.000 0.000 0.299 98 V C 0.052 176.147 176.094 0.001 0.000 1.035 98 V CA -0.612 61.687 62.300 -0.002 0.000 0.889 98 V CB 1.520 33.341 31.823 -0.004 0.000 0.988 98 V HN 0.635 nan 8.190 nan 0.000 0.440 99 Q N 3.470 123.274 119.800 0.007 0.000 2.141 99 Q HA 0.426 4.766 4.340 0.000 0.000 0.248 99 Q C 0.282 176.286 176.000 0.008 0.000 0.834 99 Q CA -0.410 55.398 55.803 0.008 0.000 1.096 99 Q CB 0.952 29.698 28.738 0.013 0.000 1.189 99 Q HN 0.976 nan 8.270 nan 0.000 0.471 100 I N -0.388 120.186 120.570 0.006 0.000 3.197 100 I HA -0.081 4.089 4.170 0.000 0.000 0.293 100 I C -0.135 175.985 176.117 0.005 0.000 1.227 100 I CA 0.520 61.823 61.300 0.005 0.000 1.369 100 I CB -0.167 37.835 38.000 0.003 0.000 1.441 100 I HN -0.096 nan 8.210 nan 0.000 0.539 101 S N 6.017 121.721 115.700 0.006 0.000 2.739 101 S HA 0.661 5.131 4.470 0.000 0.000 0.306 101 S C 0.265 174.868 174.600 0.005 0.000 1.115 101 S CA -0.914 57.290 58.200 0.006 0.000 0.985 101 S CB 1.714 64.919 63.200 0.007 0.000 1.133 101 S HN 0.524 nan 8.310 nan 0.000 0.541 102 L N 0.000 121.226 121.223 0.005 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.843 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.004 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502