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 2xul_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTEXXXXXX DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AIS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.596 122.000 120.400 0.007 0.000 2.469 2 K HA 0.558 4.863 4.320 -0.024 0.000 0.254 2 K C -1.549 175.059 176.600 0.012 0.000 0.939 2 K CA -0.785 55.508 56.287 0.011 0.000 0.812 2 K CB 2.863 35.370 32.500 0.012 0.000 1.301 2 K HN 0.616 nan 8.250 nan 0.000 0.433 3 K N 2.147 122.558 120.400 0.018 0.000 2.211 3 K HA 0.407 4.712 4.320 -0.024 0.000 0.275 3 K C -0.728 175.892 176.600 0.034 0.000 1.024 3 K CA -0.599 55.702 56.287 0.022 0.000 0.887 3 K CB 0.594 33.108 32.500 0.023 0.000 1.084 3 K HN 0.352 nan 8.250 nan 0.000 0.463 4 I N 3.460 124.047 120.570 0.028 0.000 2.354 4 I HA 0.213 4.368 4.170 -0.024 0.000 0.292 4 I C -0.334 175.805 176.117 0.037 0.000 0.989 4 I CA -0.142 61.176 61.300 0.029 0.000 1.188 4 I CB 1.624 39.626 38.000 0.005 0.000 1.342 4 I HN 0.601 nan 8.210 nan 0.000 0.457 5 E N 5.059 125.300 120.200 0.069 0.000 2.155 5 E HA 0.771 5.107 4.350 -0.024 0.000 0.264 5 E C -1.311 175.310 176.600 0.036 0.000 0.886 5 E CA -0.729 55.726 56.400 0.093 0.000 0.752 5 E CB 1.201 31.026 29.700 0.210 0.000 1.133 5 E HN 0.712 nan 8.360 nan 0.000 0.414 6 A N 5.619 128.435 122.820 -0.006 0.000 2.318 6 A HA 0.495 4.801 4.320 -0.024 0.000 0.317 6 A C -0.879 176.678 177.584 -0.044 0.000 1.159 6 A CA -0.742 51.253 52.037 -0.070 0.000 0.799 6 A CB 0.628 19.584 19.000 -0.072 0.000 1.194 6 A HN 0.539 nan 8.150 nan 0.000 0.479 7 I N 4.294 124.826 120.570 -0.064 0.000 2.315 7 I HA 0.439 4.594 4.170 -0.024 0.000 0.291 7 I C 0.225 176.313 176.117 -0.048 0.000 1.006 7 I CA -0.242 61.045 61.300 -0.021 0.000 1.265 7 I CB 0.232 38.243 38.000 0.019 0.000 1.387 7 I HN 0.695 nan 8.210 nan 0.000 0.475 8 I N 3.369 123.915 120.570 -0.041 0.000 3.074 8 I HA 0.605 4.761 4.170 -0.024 0.000 0.310 8 I C -0.094 175.989 176.117 -0.057 0.000 1.153 8 I CA -1.327 59.932 61.300 -0.068 0.000 0.993 8 I CB 1.921 39.862 38.000 -0.099 0.000 1.237 8 I HN 0.366 nan 8.210 nan 0.000 0.443 9 R N 2.573 123.019 120.500 -0.090 0.000 2.537 9 R HA 0.105 4.430 4.340 -0.024 0.000 0.281 9 R C -1.835 174.421 176.300 -0.073 0.000 0.988 9 R CA -0.898 55.164 56.100 -0.063 0.000 1.077 9 R CB -0.021 30.211 30.300 -0.113 0.000 0.932 9 R HN 0.483 nan 8.270 nan 0.000 0.409 10 P HA -0.205 nan 4.420 nan 0.000 0.217 10 P C 0.860 178.203 177.300 0.071 0.000 1.148 10 P CA 1.322 64.453 63.100 0.052 0.000 0.828 10 P CB -0.009 31.748 31.700 0.094 0.000 0.783 11 F N -1.420 118.535 119.950 0.009 0.000 2.604 11 F HA 0.108 4.624 4.527 -0.018 0.000 0.298 11 F C 1.343 177.146 175.800 0.004 0.000 1.131 11 F CA 0.781 58.785 58.000 0.007 0.000 1.457 11 F CB -0.686 38.318 39.000 0.007 0.000 1.095 11 F HN -0.288 nan 8.300 nan 0.000 0.574 12 K N 0.882 121.001 120.400 -0.468 0.000 2.444 12 K HA 0.112 4.417 4.320 -0.024 0.000 0.193 12 K C 1.811 178.308 176.600 -0.173 0.000 1.024 12 K CA 0.187 56.217 56.287 -0.428 0.000 1.077 12 K CB -0.223 31.963 32.500 -0.523 0.000 0.833 12 K HN 0.386 nan 8.250 nan 0.000 0.517 13 L N 1.858 123.023 121.223 -0.096 0.000 2.012 13 L HA -0.221 4.105 4.340 -0.024 0.000 0.210 13 L C 1.785 178.637 176.870 -0.031 0.000 1.073 13 L CA 2.044 56.855 54.840 -0.049 0.000 0.748 13 L CB -0.567 41.481 42.059 -0.018 0.000 0.891 13 L HN 0.114 nan 8.230 nan 0.000 0.431 14 D N -0.709 119.685 120.400 -0.010 0.000 2.106 14 D HA -0.236 4.389 4.640 -0.024 0.000 0.191 14 D C 2.059 178.354 176.300 -0.009 0.000 0.997 14 D CA 1.789 55.791 54.000 0.002 0.000 0.834 14 D CB -0.021 40.793 40.800 0.023 0.000 0.956 14 D HN 0.544 nan 8.370 nan 0.000 0.448 15 E N -0.556 119.633 120.200 -0.018 0.000 2.077 15 E HA -0.140 4.195 4.350 -0.024 0.000 0.193 15 E C 2.331 178.911 176.600 -0.034 0.000 0.989 15 E CA 0.797 57.183 56.400 -0.024 0.000 0.800 15 E CB 0.048 29.728 29.700 -0.033 0.000 0.746 15 E HN 0.168 nan 8.360 nan 0.000 0.452 16 V N 1.867 121.751 119.914 -0.050 0.000 2.295 16 V HA -0.292 3.813 4.120 -0.024 0.000 0.246 16 V C 2.453 178.529 176.094 -0.031 0.000 1.049 16 V CA 1.995 64.267 62.300 -0.047 0.000 1.024 16 V CB -0.470 31.317 31.823 -0.059 0.000 0.648 16 V HN 0.247 nan 8.190 nan 0.000 0.447 17 K N 0.028 120.413 120.400 -0.024 0.000 2.063 17 K HA -0.185 4.120 4.320 -0.024 0.000 0.208 17 K C 2.079 178.672 176.600 -0.012 0.000 1.048 17 K CA 1.955 58.233 56.287 -0.015 0.000 0.928 17 K CB -0.252 32.242 32.500 -0.010 0.000 0.713 17 K HN 0.451 nan 8.250 nan 0.000 0.442 18 I N 0.987 121.550 120.570 -0.010 0.000 2.286 18 I HA -0.197 3.958 4.170 -0.024 0.000 0.245 18 I C 2.570 178.682 176.117 -0.009 0.000 1.104 18 I CA 0.951 62.247 61.300 -0.007 0.000 1.397 18 I CB -0.356 37.642 38.000 -0.003 0.000 1.072 18 I HN 0.253 nan 8.210 nan 0.000 0.417 19 A N 1.173 123.986 122.820 -0.013 0.000 1.883 19 A HA -0.182 4.123 4.320 -0.024 0.000 0.217 19 A C 2.299 179.875 177.584 -0.014 0.000 1.186 19 A CA 1.526 53.554 52.037 -0.014 0.000 0.624 19 A CB -0.896 18.093 19.000 -0.020 0.000 0.822 19 A HN 0.354 nan 8.150 nan 0.000 0.444 20 L N -0.694 120.520 121.223 -0.015 0.000 2.017 20 L HA -0.167 4.158 4.340 -0.024 0.000 0.208 20 L C 2.553 179.417 176.870 -0.010 0.000 1.073 20 L CA 1.258 56.090 54.840 -0.013 0.000 0.745 20 L CB -0.552 41.498 42.059 -0.015 0.000 0.894 20 L HN 0.251 nan 8.230 nan 0.000 0.432 21 V N -0.058 119.851 119.914 -0.008 0.000 2.427 21 V HA -0.233 3.873 4.120 -0.024 0.000 0.248 21 V C 2.044 178.135 176.094 -0.005 0.000 1.051 21 V CA 1.658 63.955 62.300 -0.006 0.000 1.048 21 V CB -0.669 31.152 31.823 -0.004 0.000 0.666 21 V HN 0.480 nan 8.190 nan 0.000 0.456 22 N N 0.603 119.300 118.700 -0.005 0.000 2.459 22 N HA -0.018 4.707 4.740 -0.024 0.000 0.181 22 N C 1.454 176.961 175.510 -0.005 0.000 1.046 22 N CA 1.222 54.269 53.050 -0.004 0.000 0.904 22 N CB -0.243 38.242 38.487 -0.004 0.000 0.964 22 N HN 0.501 nan 8.380 nan 0.000 0.444 23 A N -0.339 122.477 122.820 -0.006 0.000 2.302 23 A HA 0.475 4.780 4.320 -0.024 0.000 0.219 23 A C 1.472 179.053 177.584 -0.005 0.000 1.243 23 A CA 0.488 52.521 52.037 -0.006 0.000 0.856 23 A CB -0.469 18.526 19.000 -0.008 0.000 0.893 23 A HN 0.259 nan 8.150 nan 0.000 0.491 24 G N -0.697 108.100 108.800 -0.005 0.000 2.184 24 G HA2 -0.206 3.739 3.960 -0.024 0.000 0.264 24 G HA3 -0.206 3.739 3.960 -0.024 0.000 0.264 24 G C 0.020 174.917 174.900 -0.004 0.000 0.975 24 G CA 0.266 45.364 45.100 -0.004 0.000 0.642 24 G HN 0.378 nan 8.290 nan 0.000 0.536 25 I N 1.404 121.971 120.570 -0.005 0.000 2.281 25 I HA 0.488 4.643 4.170 -0.024 0.000 0.293 25 I C 0.380 176.494 176.117 -0.005 0.000 1.085 25 I CA -0.981 60.316 61.300 -0.005 0.000 1.257 25 I CB 0.838 38.834 38.000 -0.007 0.000 1.430 25 I HN 0.131 nan 8.210 nan 0.000 0.489 26 V N 6.599 126.510 119.914 -0.004 0.000 2.385 26 V HA 0.920 5.026 4.120 -0.024 0.000 0.277 26 V C -0.224 175.869 176.094 -0.002 0.000 1.012 26 V CA 0.054 62.353 62.300 -0.003 0.000 0.832 26 V CB 0.974 32.795 31.823 -0.003 0.000 1.028 26 V HN 0.949 nan 8.190 nan 0.000 0.436 27 G N 7.458 116.257 108.800 -0.002 0.000 2.026 27 G HA2 0.478 4.423 3.960 -0.024 0.000 0.208 27 G HA3 0.478 4.423 3.960 -0.024 0.000 0.208 27 G C -1.379 173.520 174.900 -0.002 0.000 1.640 27 G CA -0.185 44.914 45.100 -0.002 0.000 0.946 27 G HN 1.628 nan 8.290 nan 0.000 0.709 28 M N 0.007 119.606 119.600 -0.002 0.000 2.603 28 M HA 0.849 5.314 4.480 -0.024 0.000 0.275 28 M C -1.268 175.031 176.300 -0.001 0.000 1.226 28 M CA -0.894 54.406 55.300 -0.002 0.000 0.870 28 M CB 2.141 34.739 32.600 -0.004 0.000 1.716 28 M HN 0.289 nan 8.290 nan 0.000 0.482 29 T N 1.443 115.998 114.554 0.001 0.000 2.861 29 T HA 0.723 5.058 4.350 -0.024 0.000 0.287 29 T C -1.146 173.555 174.700 0.002 0.000 1.003 29 T CA -0.563 61.538 62.100 0.001 0.000 0.977 29 T CB 2.156 71.025 68.868 0.002 0.000 0.996 29 T HN 0.530 nan 8.240 nan 0.000 0.448 30 V N 3.157 123.072 119.914 0.002 0.000 2.656 30 V HA 0.825 4.931 4.120 -0.024 0.000 0.307 30 V C -0.378 175.718 176.094 0.003 0.000 1.051 30 V CA -0.718 61.583 62.300 0.002 0.000 0.893 30 V CB 2.104 33.927 31.823 0.001 0.000 0.999 30 V HN 1.101 nan 8.190 nan 0.000 0.426 31 S N 2.377 118.079 115.700 0.004 0.000 2.588 31 S HA 0.637 5.093 4.470 -0.024 0.000 0.275 31 S C -1.030 173.573 174.600 0.005 0.000 1.130 31 S CA -0.971 57.231 58.200 0.003 0.000 0.855 31 S CB 2.233 65.433 63.200 0.000 0.000 1.116 31 S HN 0.647 nan 8.310 nan 0.000 0.472 32 E N 0.798 121.000 120.200 0.003 0.000 2.200 32 E HA 0.540 4.875 4.350 -0.024 0.000 0.283 32 E C -0.419 176.181 176.600 -0.001 0.000 1.015 32 E CA -0.607 55.796 56.400 0.006 0.000 0.819 32 E CB 1.424 31.128 29.700 0.006 0.000 1.081 32 E HN 0.614 nan 8.360 nan 0.000 0.397 33 V N 0.907 120.824 119.914 0.005 0.000 3.141 33 V HA 0.675 4.780 4.120 -0.024 0.000 0.312 33 V C -0.674 175.424 176.094 0.006 0.000 1.157 33 V CA -1.126 61.169 62.300 -0.007 0.000 1.041 33 V CB 2.074 33.898 31.823 0.002 0.000 1.071 33 V HN 0.581 nan 8.190 nan 0.000 0.441 34 R N 0.188 120.676 120.500 -0.021 0.000 2.778 34 R HA 0.891 5.216 4.340 -0.024 0.000 0.277 34 R C -0.174 176.207 176.300 0.136 0.000 0.977 34 R CA -0.161 55.965 56.100 0.043 0.000 0.950 34 R CB 2.122 32.377 30.300 -0.076 0.000 1.165 34 R HN 1.311 nan 8.270 nan 0.000 0.474 35 G N 1.122 110.127 108.800 0.342 0.000 2.623 35 G HA2 0.601 4.547 3.960 -0.024 0.000 0.290 35 G HA3 0.601 4.547 3.960 -0.024 0.000 0.290 35 G C -1.643 173.475 174.900 0.363 0.000 1.437 35 G CA -0.738 44.561 45.100 0.332 0.000 0.798 35 G HN 0.458 nan 8.290 nan 0.000 0.488 36 F N -1.487 118.548 119.950 0.141 0.000 2.643 36 F HA 0.941 5.452 4.527 -0.026 0.000 0.314 36 F C 0.388 176.212 175.800 0.040 0.000 1.096 36 F CA -0.658 57.355 58.000 0.023 0.000 0.953 36 F CB 1.311 40.241 39.000 -0.117 0.000 1.345 36 F HN 0.905 nan 8.300 nan 0.000 0.468 37 G N 0.450 109.411 108.800 0.269 0.000 3.234 37 G HA2 0.335 4.280 3.960 -0.024 0.000 0.159 37 G HA3 0.335 4.280 3.960 -0.024 0.000 0.159 37 G C 0.221 175.264 174.900 0.238 0.000 1.175 37 G CA -0.978 44.226 45.100 0.173 0.000 0.900 37 G HN 0.674 nan 8.290 nan 0.000 0.621 38 R N -0.517 120.064 120.500 0.134 0.000 2.105 38 R HA -0.100 4.226 4.340 -0.024 0.000 0.239 38 R C 2.359 178.705 176.300 0.078 0.000 1.135 38 R CA 1.623 57.783 56.100 0.101 0.000 0.967 38 R CB -0.092 30.244 30.300 0.061 0.000 0.861 38 R HN 0.377 nan 8.270 nan 0.000 0.442 39 Q N -0.096 119.744 119.800 0.067 0.000 2.320 39 Q HA 0.077 4.403 4.340 -0.024 0.000 0.201 39 Q C -0.340 175.648 176.000 -0.021 0.000 0.910 39 Q CA 0.222 56.037 55.803 0.021 0.000 0.946 39 Q CB 0.500 29.251 28.738 0.020 0.000 1.062 39 Q HN 0.115 nan 8.270 nan 0.000 0.503 40 K N -1.167 119.225 120.400 -0.013 0.000 3.129 40 K HA -0.254 4.052 4.320 -0.024 0.000 0.273 40 K C 0.696 177.131 176.600 -0.275 0.000 1.123 40 K CA 0.232 56.355 56.287 -0.273 0.000 0.800 40 K CB -2.085 30.221 32.500 -0.323 0.000 1.238 40 K HN 0.483 nan 8.250 nan 0.000 0.492 41 G N -0.760 108.001 108.800 -0.065 0.000 2.217 41 G HA2 -0.295 3.650 3.960 -0.024 0.000 0.246 41 G HA3 -0.295 3.650 3.960 -0.024 0.000 0.246 41 G C -0.227 174.655 174.900 -0.030 0.000 0.990 41 G CA 0.204 45.280 45.100 -0.039 0.000 0.627 41 G HN 0.202 nan 8.290 nan 0.000 0.522 42 Q N 1.044 120.817 119.800 -0.045 0.000 2.295 42 Q HA 0.485 4.810 4.340 -0.024 0.000 0.259 42 Q C 1.438 177.435 176.000 -0.004 0.000 0.976 42 Q CA 0.684 56.469 55.803 -0.031 0.000 0.923 42 Q CB 1.286 29.997 28.738 -0.045 0.000 1.185 42 Q HN 0.623 nan 8.270 nan 0.000 0.410 43 T N -1.645 112.911 114.554 0.003 0.000 3.037 43 T HA 0.087 4.422 4.350 -0.024 0.000 0.251 43 T C 0.432 175.134 174.700 0.004 0.000 1.079 43 T CA 0.008 62.114 62.100 0.011 0.000 1.067 43 T CB 0.364 69.244 68.868 0.019 0.000 0.948 43 T HN 0.312 nan 8.240 nan 0.000 0.496 52 T N 1.868 116.363 114.554 -0.098 0.000 2.897 52 T HA 0.519 4.854 4.350 -0.024 0.000 0.294 52 T C -0.258 174.319 174.700 -0.204 0.000 1.004 52 T CA 0.536 62.561 62.100 -0.125 0.000 1.106 52 T CB 1.483 70.294 68.868 -0.094 0.000 0.949 52 T HN 1.402 nan 8.240 nan 0.000 0.520 53 V N 2.968 122.718 119.914 -0.273 0.000 2.525 53 V HA 0.585 4.690 4.120 -0.024 0.000 0.299 53 V C -1.015 174.784 176.094 -0.492 0.000 1.034 53 V CA -0.542 61.462 62.300 -0.494 0.000 0.863 53 V CB 1.531 32.923 31.823 -0.718 0.000 0.999 53 V HN 0.942 nan 8.190 nan 0.000 0.423 54 E N 5.001 124.918 120.200 -0.471 0.000 2.277 54 E HA 0.556 4.891 4.350 -0.024 0.000 0.266 54 E C -1.600 174.829 176.600 -0.285 0.000 0.901 54 E CA -0.648 55.574 56.400 -0.295 0.000 0.782 54 E CB 2.605 32.244 29.700 -0.102 0.000 1.228 54 E HN 0.658 nan 8.360 nan 0.000 0.424 55 F N 1.298 121.321 119.950 0.121 0.000 2.379 55 F HA 0.400 4.911 4.527 -0.026 0.000 0.332 55 F C 0.127 175.997 175.800 0.117 0.000 1.096 55 F CA -0.511 57.602 58.000 0.188 0.000 1.105 55 F CB 0.614 39.712 39.000 0.164 0.000 1.189 55 F HN 0.097 nan 8.300 nan 0.000 0.515 56 L N 1.500 122.914 121.223 0.318 0.000 2.323 56 L HA 0.430 4.755 4.340 -0.024 0.000 0.265 56 L C -0.312 176.663 176.870 0.175 0.000 1.012 56 L CA -1.121 53.837 54.840 0.197 0.000 0.820 56 L CB 1.766 43.913 42.059 0.147 0.000 1.334 56 L HN 0.506 nan 8.230 nan 0.000 0.427 57 Q N 2.635 122.509 119.800 0.123 0.000 2.296 57 Q HA 0.234 4.560 4.340 -0.024 0.000 0.262 57 Q C -1.271 174.780 176.000 0.086 0.000 0.981 57 Q CA -0.040 55.819 55.803 0.092 0.000 0.905 57 Q CB 0.870 29.652 28.738 0.073 0.000 1.186 57 Q HN 0.396 nan 8.270 nan 0.000 0.399 58 K N 3.553 123.995 120.400 0.070 0.000 2.433 58 K HA 0.552 4.857 4.320 -0.024 0.000 0.252 58 K C -0.765 175.856 176.600 0.035 0.000 1.015 58 K CA -0.838 55.481 56.287 0.053 0.000 0.860 58 K CB 1.416 33.949 32.500 0.055 0.000 1.359 58 K HN 0.611 nan 8.250 nan 0.000 0.452 59 L N 1.319 122.553 121.223 0.018 0.000 2.329 59 L HA 0.453 4.779 4.340 -0.024 0.000 0.279 59 L C -0.029 176.845 176.870 0.007 0.000 1.014 59 L CA -0.835 54.011 54.840 0.010 0.000 0.814 59 L CB 1.764 43.823 42.059 0.000 0.000 1.257 59 L HN 0.450 nan 8.230 nan 0.000 0.424 60 K N 3.303 123.710 120.400 0.012 0.000 2.235 60 K HA 0.554 4.859 4.320 -0.024 0.000 0.266 60 K C -1.567 175.039 176.600 0.011 0.000 0.980 60 K CA -0.669 55.629 56.287 0.019 0.000 0.849 60 K CB 1.247 33.765 32.500 0.030 0.000 1.098 60 K HN 0.314 nan 8.250 nan 0.000 0.445 61 L N 3.786 125.013 121.223 0.006 0.000 2.307 61 L HA 0.391 4.716 4.340 -0.024 0.000 0.284 61 L C -0.569 176.307 176.870 0.011 0.000 1.023 61 L CA -0.096 54.744 54.840 0.001 0.000 0.810 61 L CB 1.668 43.718 42.059 -0.014 0.000 1.231 61 L HN 0.682 nan 8.230 nan 0.000 0.423 62 E N 4.237 124.443 120.200 0.011 0.000 2.176 62 E HA 0.652 4.987 4.350 -0.024 0.000 0.267 62 E C -1.231 175.374 176.600 0.008 0.000 0.893 62 E CA -0.450 55.959 56.400 0.015 0.000 0.761 62 E CB 2.377 32.086 29.700 0.016 0.000 1.133 62 E HN 0.343 nan 8.360 nan 0.000 0.409 63 I N 2.556 123.131 120.570 0.008 0.000 2.512 63 I HA 0.226 4.382 4.170 -0.024 0.000 0.287 63 I C -0.898 175.223 176.117 0.006 0.000 1.069 63 I CA -0.780 60.522 61.300 0.003 0.000 1.056 63 I CB 1.959 39.958 38.000 -0.002 0.000 1.229 63 I HN 0.218 nan 8.210 nan 0.000 0.429 64 V N 6.965 126.881 119.914 0.004 0.000 2.427 64 V HA 0.734 4.840 4.120 -0.024 0.000 0.286 64 V C -0.023 176.073 176.094 0.003 0.000 1.034 64 V CA -0.483 61.820 62.300 0.005 0.000 0.893 64 V CB 1.736 33.562 31.823 0.004 0.000 0.982 64 V HN 0.564 nan 8.190 nan 0.000 0.452 65 V N 1.751 121.667 119.914 0.003 0.000 3.182 65 V HA 0.697 4.803 4.120 -0.024 0.000 0.308 65 V C -0.552 175.543 176.094 0.002 0.000 1.240 65 V CA -1.133 61.168 62.300 0.001 0.000 1.063 65 V CB 1.901 33.724 31.823 -0.000 0.000 1.076 65 V HN 0.681 nan 8.190 nan 0.000 0.446 66 E N 0.629 120.830 120.200 0.001 0.000 2.392 66 E HA 0.205 4.540 4.350 -0.024 0.000 0.259 66 E C 0.266 176.867 176.600 0.001 0.000 1.108 66 E CA 0.109 56.510 56.400 0.001 0.000 0.916 66 E CB 0.674 30.374 29.700 0.000 0.000 0.989 66 E HN 0.791 nan 8.360 nan 0.000 0.432 67 D N 1.545 121.945 120.400 0.001 0.000 2.158 67 D HA -0.226 4.400 4.640 -0.024 0.000 0.197 67 D C 1.512 177.812 176.300 0.000 0.000 0.995 67 D CA 1.651 55.652 54.000 0.002 0.000 0.846 67 D CB -0.266 40.535 40.800 0.002 0.000 0.941 67 D HN 0.495 nan 8.370 nan 0.000 0.456 68 A N 0.215 123.035 122.820 -0.000 0.000 2.121 68 A HA -0.157 4.148 4.320 -0.024 0.000 0.218 68 A C 1.860 179.443 177.584 -0.002 0.000 1.154 68 A CA 1.035 53.072 52.037 -0.001 0.000 0.679 68 A CB -0.316 18.683 19.000 -0.001 0.000 0.795 68 A HN 0.265 nan 8.150 nan 0.000 0.458 69 Q N -0.843 118.956 119.800 -0.002 0.000 2.356 69 Q HA 0.125 4.450 4.340 -0.024 0.000 0.205 69 Q C 1.587 177.584 176.000 -0.004 0.000 0.901 69 Q CA 0.268 56.069 55.803 -0.003 0.000 0.938 69 Q CB 0.202 28.938 28.738 -0.003 0.000 1.081 69 Q HN 0.434 nan 8.270 nan 0.000 0.517 70 V N 1.639 121.551 119.914 -0.003 0.000 2.282 70 V HA -0.297 3.808 4.120 -0.024 0.000 0.249 70 V C 1.477 177.567 176.094 -0.008 0.000 1.057 70 V CA 2.188 64.486 62.300 -0.004 0.000 1.032 70 V CB -0.351 31.472 31.823 -0.000 0.000 0.645 70 V HN 0.356 nan 8.190 nan 0.000 0.447 71 D N -0.452 119.944 120.400 -0.007 0.000 2.178 71 D HA -0.114 4.511 4.640 -0.024 0.000 0.201 71 D C 2.265 178.558 176.300 -0.012 0.000 0.980 71 D CA 1.605 55.599 54.000 -0.010 0.000 0.842 71 D CB -0.345 40.450 40.800 -0.008 0.000 0.948 71 D HN 0.418 nan 8.370 nan 0.000 0.472 72 T N 0.465 115.012 114.554 -0.011 0.000 2.674 72 T HA -0.096 4.240 4.350 -0.024 0.000 0.265 72 T C 2.290 176.981 174.700 -0.015 0.000 1.039 72 T CA 0.910 63.003 62.100 -0.012 0.000 1.150 72 T CB -0.397 68.466 68.868 -0.009 0.000 0.864 72 T HN -0.046 nan 8.240 nan 0.000 0.427 73 V N 1.534 121.440 119.914 -0.014 0.000 2.252 73 V HA -0.209 3.896 4.120 -0.024 0.000 0.249 73 V C 2.396 178.475 176.094 -0.025 0.000 1.056 73 V CA 1.735 64.025 62.300 -0.018 0.000 1.022 73 V CB -0.704 31.111 31.823 -0.014 0.000 0.641 73 V HN 0.461 nan 8.190 nan 0.000 0.445 74 I N 0.027 120.582 120.570 -0.025 0.000 2.099 74 I HA -0.252 3.904 4.170 -0.024 0.000 0.239 74 I C 2.378 178.474 176.117 -0.035 0.000 1.066 74 I CA 1.880 63.159 61.300 -0.034 0.000 1.324 74 I CB -0.661 37.319 38.000 -0.032 0.000 1.037 74 I HN 0.311 nan 8.210 nan 0.000 0.401 75 D N 0.999 121.383 120.400 -0.027 0.000 2.133 75 D HA -0.187 4.438 4.640 -0.024 0.000 0.195 75 D C 2.154 178.437 176.300 -0.027 0.000 0.997 75 D CA 1.237 55.222 54.000 -0.026 0.000 0.840 75 D CB -0.271 40.518 40.800 -0.019 0.000 0.947 75 D HN 0.275 nan 8.370 nan 0.000 0.452 76 K N 0.281 120.666 120.400 -0.026 0.000 2.103 76 K HA 0.025 4.330 4.320 -0.024 0.000 0.204 76 K C 2.429 179.007 176.600 -0.035 0.000 1.052 76 K CA 0.185 56.456 56.287 -0.027 0.000 0.945 76 K CB -0.216 32.271 32.500 -0.022 0.000 0.722 76 K HN 0.274 nan 8.250 nan 0.000 0.443 77 I N 0.811 121.356 120.570 -0.041 0.000 2.179 77 I HA -0.257 3.898 4.170 -0.024 0.000 0.242 77 I C 2.302 178.383 176.117 -0.060 0.000 1.088 77 I CA 0.863 62.131 61.300 -0.053 0.000 1.357 77 I CB -0.315 37.651 38.000 -0.057 0.000 1.051 77 I HN -0.168 nan 8.210 nan 0.000 0.409 78 V N 1.112 120.993 119.914 -0.056 0.000 2.255 78 V HA -0.338 3.768 4.120 -0.024 0.000 0.247 78 V C 2.712 178.778 176.094 -0.047 0.000 1.051 78 V CA 2.174 64.442 62.300 -0.055 0.000 1.018 78 V CB -1.097 30.698 31.823 -0.048 0.000 0.641 78 V HN 0.518 nan 8.190 nan 0.000 0.445 79 A N -0.349 122.448 122.820 -0.038 0.000 1.972 79 A HA -0.059 4.247 4.320 -0.024 0.000 0.219 79 A C 2.323 179.884 177.584 -0.037 0.000 1.169 79 A CA 2.071 54.089 52.037 -0.032 0.000 0.635 79 A CB -0.603 18.383 19.000 -0.024 0.000 0.810 79 A HN 0.593 nan 8.150 nan 0.000 0.446 80 A N -0.890 121.902 122.820 -0.047 0.000 1.975 80 A HA 0.426 4.732 4.320 -0.024 0.000 0.215 80 A C 2.294 179.824 177.584 -0.089 0.000 1.170 80 A CA 1.473 53.476 52.037 -0.057 0.000 0.656 80 A CB -0.519 18.448 19.000 -0.056 0.000 0.821 80 A HN 0.900 nan 8.150 nan 0.000 0.449 81 A N -0.676 122.087 122.820 -0.096 0.000 1.997 81 A HA 0.212 4.517 4.320 -0.024 0.000 0.212 81 A C 1.441 178.952 177.584 -0.122 0.000 1.178 81 A CA 0.079 52.035 52.037 -0.135 0.000 0.698 81 A CB -0.236 18.690 19.000 -0.123 0.000 0.842 81 A HN 0.421 nan 8.150 nan 0.000 0.458 82 R N 0.905 121.359 120.500 -0.076 0.000 2.538 82 R HA 0.134 4.459 4.340 -0.024 0.000 0.282 82 R C 0.875 177.157 176.300 -0.030 0.000 1.009 82 R CA 1.160 57.230 56.100 -0.049 0.000 1.063 82 R CB 0.383 30.663 30.300 -0.033 0.000 0.945 82 R HN 0.419 nan 8.270 nan 0.000 0.414 83 T N -0.117 114.434 114.554 -0.005 0.000 2.975 83 T HA 0.251 4.586 4.350 -0.024 0.000 0.261 83 T C 1.139 175.861 174.700 0.035 0.000 0.984 83 T CA 0.300 62.423 62.100 0.039 0.000 0.911 83 T CB 0.866 69.792 68.868 0.097 0.000 1.127 83 T HN 0.754 nan 8.240 nan 0.000 0.514 84 G N 1.067 109.878 108.800 0.019 0.000 2.201 84 G HA2 -0.131 3.814 3.960 -0.024 0.000 0.212 84 G HA3 -0.131 3.814 3.960 -0.024 0.000 0.212 84 G C -0.298 174.614 174.900 0.020 0.000 0.994 84 G CA -0.185 44.925 45.100 0.017 0.000 0.644 84 G HN 0.560 nan 8.290 nan 0.000 0.508 85 E N 0.548 120.765 120.200 0.028 0.000 2.221 85 E HA 0.568 4.904 4.350 -0.024 0.000 0.268 85 E C 1.150 177.766 176.600 0.027 0.000 0.933 85 E CA -0.850 55.568 56.400 0.030 0.000 0.809 85 E CB 1.613 31.339 29.700 0.044 0.000 1.190 85 E HN 0.758 nan 8.360 nan 0.000 0.406 86 I N -1.823 118.763 120.570 0.025 0.000 2.880 86 I HA 0.260 4.415 4.170 -0.024 0.000 0.296 86 I C 1.045 177.182 176.117 0.034 0.000 1.220 86 I CA 0.757 62.072 61.300 0.026 0.000 1.435 86 I CB -0.097 37.919 38.000 0.026 0.000 1.339 86 I HN 0.658 nan 8.210 nan 0.000 0.583 87 G N 3.355 112.174 108.800 0.032 0.000 2.176 87 G HA2 -0.237 3.708 3.960 -0.024 0.000 0.232 87 G HA3 -0.237 3.708 3.960 -0.024 0.000 0.232 87 G C 0.413 175.325 174.900 0.020 0.000 0.986 87 G CA 0.290 45.413 45.100 0.039 0.000 0.643 87 G HN 0.762 nan 8.290 nan 0.000 0.522 88 D N 0.678 121.079 120.400 0.002 0.000 2.218 88 D HA 0.372 4.997 4.640 -0.024 0.000 0.204 88 D C 1.680 177.950 176.300 -0.051 0.000 0.976 88 D CA 2.556 56.541 54.000 -0.025 0.000 0.853 88 D CB 0.033 40.816 40.800 -0.029 0.000 0.939 88 D HN 1.644 nan 8.370 nan 0.000 0.481 89 G N -0.851 107.920 108.800 -0.048 0.000 2.361 89 G HA2 0.139 4.085 3.960 -0.024 0.000 0.331 89 G HA3 0.139 4.085 3.960 -0.024 0.000 0.331 89 G C -1.399 173.429 174.900 -0.121 0.000 1.324 89 G CA -0.714 44.341 45.100 -0.075 0.000 0.984 89 G HN 0.147 nan 8.290 nan 0.000 0.586 90 K N -0.866 119.413 120.400 -0.201 0.000 2.527 90 K HA 0.757 5.062 4.320 -0.024 0.000 0.260 90 K C -1.283 174.971 176.600 -0.576 0.000 0.937 90 K CA -0.924 55.141 56.287 -0.369 0.000 0.826 90 K CB 1.820 34.095 32.500 -0.375 0.000 1.359 90 K HN 0.567 nan 8.250 nan 0.000 0.434 91 I N 3.554 123.719 120.570 -0.675 0.000 2.498 91 I HA 0.432 4.587 4.170 -0.024 0.000 0.290 91 I C -1.309 174.422 176.117 -0.643 0.000 1.032 91 I CA -0.851 60.123 61.300 -0.542 0.000 1.073 91 I CB 1.389 39.241 38.000 -0.247 0.000 1.251 91 I HN 0.448 nan 8.210 nan 0.000 0.426 92 F N 5.186 125.128 119.950 -0.015 0.000 2.518 92 F HA 0.539 5.064 4.527 -0.003 0.000 0.323 92 F C -0.138 175.654 175.800 -0.012 0.000 1.129 92 F CA -0.964 57.028 58.000 -0.014 0.000 0.920 92 F CB 1.755 40.745 39.000 -0.015 0.000 1.160 92 F HN -0.055 nan 8.300 nan 0.000 0.440 93 V N 2.532 122.538 119.914 0.154 0.000 2.483 93 V HA 0.761 4.867 4.120 -0.024 0.000 0.295 93 V C -0.325 175.816 176.094 0.079 0.000 1.035 93 V CA -0.616 61.736 62.300 0.087 0.000 0.896 93 V CB 1.682 33.533 31.823 0.047 0.000 0.986 93 V HN 0.861 nan 8.190 nan 0.000 0.447 94 S N 4.804 120.536 115.700 0.054 0.000 2.569 94 S HA 0.751 5.206 4.470 -0.024 0.000 0.280 94 S C -3.166 171.446 174.600 0.020 0.000 1.111 94 S CA -1.649 56.571 58.200 0.033 0.000 0.887 94 S CB 2.503 65.717 63.200 0.024 0.000 1.095 94 S HN 0.513 nan 8.310 nan 0.000 0.476 95 P HA 0.365 nan 4.420 nan 0.000 0.275 95 P C -1.037 176.266 177.300 0.005 0.000 1.228 95 P CA -0.407 62.697 63.100 0.008 0.000 0.786 95 P CB 0.738 32.440 31.700 0.004 0.000 0.927 96 V N 3.309 123.226 119.914 0.005 0.000 2.483 96 V HA 0.115 4.220 4.120 -0.024 0.000 0.297 96 V C 0.879 176.974 176.094 0.001 0.000 1.027 96 V CA -0.237 62.065 62.300 0.003 0.000 0.855 96 V CB 1.526 33.351 31.823 0.004 0.000 0.995 96 V HN 0.472 nan 8.190 nan 0.000 0.424 97 D N 2.338 122.738 120.400 0.000 0.000 2.117 97 D HA -0.024 4.601 4.640 -0.024 0.000 0.198 97 D C 0.701 177.000 176.300 -0.000 0.000 0.982 97 D CA 1.311 55.311 54.000 -0.000 0.000 0.828 97 D CB 0.476 41.276 40.800 -0.001 0.000 0.967 97 D HN 0.572 nan 8.370 nan 0.000 0.464 98 Q N -0.767 119.033 119.800 -0.000 0.000 2.295 98 Q HA 0.305 4.630 4.340 -0.024 0.000 0.268 98 Q C -1.563 174.437 176.000 -0.000 0.000 1.010 98 Q CA -0.281 55.521 55.803 -0.001 0.000 0.856 98 Q CB 2.425 31.163 28.738 -0.001 0.000 1.349 98 Q HN -0.107 nan 8.270 nan 0.000 0.412 99 T N 3.171 117.725 114.554 -0.000 0.000 2.807 99 T HA 0.676 5.011 4.350 -0.024 0.000 0.279 99 T C -0.735 173.965 174.700 -0.001 0.000 0.993 99 T CA -0.365 61.734 62.100 -0.000 0.000 0.970 99 T CB 0.647 69.515 68.868 0.000 0.000 0.950 99 T HN 0.358 nan 8.240 nan 0.000 0.441 100 I N 2.251 122.820 120.570 -0.001 0.000 2.478 100 I HA 0.415 4.571 4.170 -0.024 0.000 0.287 100 I C 0.124 176.241 176.117 -0.001 0.000 1.042 100 I CA -0.748 60.551 61.300 -0.001 0.000 1.067 100 I CB 1.923 39.922 38.000 -0.001 0.000 1.233 100 I HN 0.390 nan 8.210 nan 0.000 0.431 101 R N 5.982 126.481 120.500 -0.001 0.000 2.296 101 R HA 0.364 4.690 4.340 -0.024 0.000 0.323 101 R C 0.685 176.984 176.300 -0.001 0.000 1.067 101 R CA -0.089 56.011 56.100 -0.001 0.000 0.946 101 R CB 0.503 30.802 30.300 -0.001 0.000 0.991 101 R HN 0.747 nan 8.270 nan 0.000 0.448 102 I N 3.823 124.393 120.570 -0.001 0.000 2.361 102 I HA -0.274 3.881 4.170 -0.024 0.000 0.251 102 I C 2.453 178.569 176.117 -0.001 0.000 1.133 102 I CA 1.224 62.523 61.300 -0.001 0.000 1.413 102 I CB -0.232 37.767 38.000 -0.001 0.000 1.073 102 I HN 0.697 nan 8.210 nan 0.000 0.424 103 R N 0.774 121.273 120.500 -0.001 0.000 2.115 103 R HA -0.135 4.190 4.340 -0.024 0.000 0.230 103 R C 1.895 178.194 176.300 -0.001 0.000 1.111 103 R CA 1.953 58.052 56.100 -0.001 0.000 0.976 103 R CB 0.001 30.300 30.300 -0.001 0.000 0.870 103 R HN 0.468 nan 8.270 nan 0.000 0.445 104 T N -5.432 109.122 114.554 -0.001 0.000 2.975 104 T HA 0.246 4.582 4.350 -0.024 0.000 0.261 104 T C 1.130 175.830 174.700 -0.001 0.000 0.984 104 T CA 0.313 62.413 62.100 -0.001 0.000 0.911 104 T CB 0.985 69.853 68.868 -0.001 0.000 1.127 104 T HN 0.291 nan 8.240 nan 0.000 0.514 105 G N 1.822 110.621 108.800 -0.001 0.000 2.168 105 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.257 105 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.257 105 G C -0.210 174.689 174.900 -0.001 0.000 0.997 105 G CA 0.335 45.435 45.100 -0.001 0.000 0.708 105 G HN 0.702 nan 8.290 nan 0.000 0.520 106 E N 0.046 120.245 120.200 -0.001 0.000 2.398 106 E HA 0.464 4.800 4.350 -0.024 0.000 0.263 106 E C 0.500 177.099 176.600 -0.001 0.000 1.046 106 E CA 0.190 56.589 56.400 -0.001 0.000 0.908 106 E CB 0.695 30.394 29.700 -0.001 0.000 0.963 106 E HN 0.241 nan 8.360 nan 0.000 0.431 107 K N 2.005 122.405 120.400 -0.001 0.000 2.328 107 K HA 0.237 4.542 4.320 -0.024 0.000 0.246 107 K C -0.147 176.453 176.600 -0.000 0.000 0.955 107 K CA -0.733 55.554 56.287 -0.001 0.000 0.817 107 K CB 1.376 33.876 32.500 -0.001 0.000 1.208 107 K HN 0.483 nan 8.250 nan 0.000 0.432 108 N N 0.352 119.052 118.700 -0.000 0.000 1.347 108 N HA -0.351 4.375 4.740 -0.024 0.000 0.148 108 N C 1.024 176.534 175.510 -0.000 0.000 0.780 108 N CA 2.048 55.098 53.050 -0.000 0.000 1.015 108 N CB -1.503 36.984 38.487 -0.000 0.000 1.262 108 N HN 0.717 nan 8.380 nan 0.000 0.496 109 A N 0.630 123.450 122.820 -0.000 0.000 1.917 109 A HA -0.192 4.113 4.320 -0.024 0.000 0.219 109 A C 1.637 179.220 177.584 -0.000 0.000 1.182 109 A CA 2.532 54.569 52.037 -0.000 0.000 0.633 109 A CB -0.655 18.345 19.000 -0.000 0.000 0.819 109 A HN 0.646 nan 8.150 nan 0.000 0.448 110 D N -0.242 120.157 120.400 -0.000 0.000 2.224 110 D HA 0.030 4.655 4.640 -0.024 0.000 0.205 110 D C 1.948 178.247 176.300 -0.000 0.000 0.965 110 D CA 1.173 55.173 54.000 -0.000 0.000 0.852 110 D CB -0.137 40.663 40.800 -0.000 0.000 0.947 110 D HN 0.476 nan 8.370 nan 0.000 0.494 111 A N 0.183 123.003 122.820 -0.000 0.000 2.206 111 A HA 0.049 4.354 4.320 -0.024 0.000 0.211 111 A C 2.009 179.593 177.584 -0.000 0.000 1.158 111 A CA 0.397 52.434 52.037 -0.000 0.000 0.761 111 A CB -0.183 18.817 19.000 -0.000 0.000 0.801 111 A HN 0.147 nan 8.150 nan 0.000 0.473 112 I N -1.430 119.140 120.570 -0.000 0.000 3.718 112 I HA 0.153 4.308 4.170 -0.024 0.000 0.297 112 I C 1.866 177.983 176.117 -0.001 0.000 1.220 112 I CA 0.512 61.812 61.300 -0.000 0.000 1.381 112 I CB -0.198 37.802 38.000 -0.000 0.000 1.238 112 I HN 0.283 nan 8.210 nan 0.000 0.448 113 S N 0.000 115.700 115.700 -0.001 0.000 2.498 113 S HA 0.000 4.455 4.470 -0.024 0.000 0.327 113 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 113 S CB 0.000 nan 63.200 nan 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517