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 2jj4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKN 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 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.350 122.754 120.400 0.007 0.000 2.426 2 K HA 0.522 4.843 4.320 0.001 0.000 0.251 2 K C -1.618 174.990 176.600 0.013 0.000 0.941 2 K CA -0.819 55.474 56.287 0.010 0.000 0.808 2 K CB 2.528 35.034 32.500 0.011 0.000 1.265 2 K HN 0.613 nan 8.250 nan 0.000 0.432 3 K N 3.271 123.682 120.400 0.019 0.000 2.389 3 K HA 0.372 4.693 4.320 0.001 0.000 0.261 3 K C -0.588 176.034 176.600 0.035 0.000 1.014 3 K CA -0.445 55.856 56.287 0.023 0.000 0.920 3 K CB 0.464 32.977 32.500 0.022 0.000 1.149 3 K HN 0.539 nan 8.250 nan 0.000 0.444 4 I N 3.716 124.304 120.570 0.029 0.000 2.371 4 I HA 0.113 4.283 4.170 0.001 0.000 0.290 4 I C 0.119 176.264 176.117 0.047 0.000 1.028 4 I CA -0.020 61.300 61.300 0.033 0.000 1.345 4 I CB 1.029 39.036 38.000 0.011 0.000 1.407 4 I HN 0.462 nan 8.210 nan 0.000 0.501 5 E N 5.654 125.905 120.200 0.085 0.000 2.165 5 E HA 0.608 4.959 4.350 0.001 0.000 0.266 5 E C -0.942 175.714 176.600 0.094 0.000 0.889 5 E CA -0.758 55.711 56.400 0.115 0.000 0.756 5 E CB 2.084 31.902 29.700 0.196 0.000 1.131 5 E HN 0.676 nan 8.360 nan 0.000 0.411 6 A N 4.960 127.808 122.820 0.045 0.000 2.285 6 A HA 0.406 4.726 4.320 0.001 0.000 0.310 6 A C -0.411 177.186 177.584 0.022 0.000 1.266 6 A CA -0.688 51.346 52.037 -0.004 0.000 0.832 6 A CB 0.387 19.369 19.000 -0.031 0.000 1.163 6 A HN 0.498 nan 8.150 nan 0.000 0.499 7 I N 4.858 125.446 120.570 0.031 0.000 2.322 7 I HA 0.288 4.458 4.170 0.001 0.000 0.292 7 I C 0.072 176.189 176.117 0.001 0.000 1.060 7 I CA 0.142 61.473 61.300 0.052 0.000 1.309 7 I CB -0.303 37.770 38.000 0.122 0.000 1.415 7 I HN 0.641 nan 8.210 nan 0.000 0.492 8 I N 3.689 124.254 120.570 -0.009 0.000 2.785 8 I HA 0.597 4.768 4.170 0.001 0.000 0.302 8 I C 0.086 176.178 176.117 -0.041 0.000 1.069 8 I CA -1.245 60.028 61.300 -0.046 0.000 1.045 8 I CB 1.649 39.601 38.000 -0.080 0.000 1.236 8 I HN 0.330 nan 8.210 nan 0.000 0.429 9 R N 3.605 124.061 120.500 -0.072 0.000 2.538 9 R HA 0.104 4.444 4.340 0.001 0.000 0.282 9 R C -1.727 174.519 176.300 -0.090 0.000 1.009 9 R CA -0.900 55.173 56.100 -0.046 0.000 1.063 9 R CB -0.111 30.146 30.300 -0.071 0.000 0.945 9 R HN 0.493 nan 8.270 nan 0.000 0.414 10 P HA -0.265 nan 4.420 nan 0.000 0.217 10 P C 0.985 178.315 177.300 0.051 0.000 1.158 10 P CA 1.606 64.747 63.100 0.068 0.000 0.887 10 P CB -0.074 31.717 31.700 0.151 0.000 0.792 11 F N -0.742 119.233 119.950 0.042 0.000 2.293 11 F HA 0.013 4.540 4.527 0.000 0.000 0.300 11 F C 1.634 177.448 175.800 0.024 0.000 1.086 11 F CA 1.110 59.127 58.000 0.029 0.000 1.375 11 F CB -1.090 37.925 39.000 0.024 0.000 1.045 11 F HN -0.284 nan 8.300 nan 0.000 0.516 12 K N 1.465 121.388 120.400 -0.796 0.000 2.283 12 K HA -0.083 4.238 4.320 0.001 0.000 0.202 12 K C 2.201 178.672 176.600 -0.215 0.000 1.048 12 K CA 1.021 56.943 56.287 -0.610 0.000 0.948 12 K CB -0.843 31.257 32.500 -0.667 0.000 0.742 12 K HN 0.500 nan 8.250 nan 0.000 0.458 13 L N 1.544 122.685 121.223 -0.138 0.000 2.082 13 L HA -0.348 3.993 4.340 0.001 0.000 0.223 13 L C 1.763 178.613 176.870 -0.034 0.000 1.086 13 L CA 2.032 56.835 54.840 -0.062 0.000 0.793 13 L CB -0.284 41.760 42.059 -0.025 0.000 0.896 13 L HN 0.131 nan 8.230 nan 0.000 0.441 14 D N -0.619 119.775 120.400 -0.011 0.000 2.097 14 D HA -0.233 4.407 4.640 0.001 0.000 0.195 14 D C 2.105 178.405 176.300 -0.000 0.000 0.989 14 D CA 1.476 55.480 54.000 0.007 0.000 0.827 14 D CB 0.012 40.831 40.800 0.031 0.000 0.966 14 D HN 0.475 nan 8.370 nan 0.000 0.456 15 E N -0.356 119.840 120.200 -0.007 0.000 2.077 15 E HA -0.147 4.204 4.350 0.001 0.000 0.193 15 E C 2.011 178.597 176.600 -0.022 0.000 0.989 15 E CA 0.843 57.238 56.400 -0.008 0.000 0.800 15 E CB 0.213 29.909 29.700 -0.008 0.000 0.746 15 E HN 0.081 nan 8.360 nan 0.000 0.452 16 V N 1.245 121.133 119.914 -0.042 0.000 2.270 16 V HA -0.242 3.879 4.120 0.001 0.000 0.245 16 V C 2.468 178.548 176.094 -0.023 0.000 1.043 16 V CA 1.988 64.265 62.300 -0.039 0.000 1.014 16 V CB -0.608 31.182 31.823 -0.054 0.000 0.645 16 V HN 0.249 nan 8.190 nan 0.000 0.447 17 K N 0.044 120.433 120.400 -0.019 0.000 2.001 17 K HA -0.257 4.064 4.320 0.001 0.000 0.214 17 K C 2.238 178.834 176.600 -0.006 0.000 1.050 17 K CA 2.423 58.704 56.287 -0.010 0.000 0.934 17 K CB -0.378 32.119 32.500 -0.005 0.000 0.718 17 K HN 0.429 nan 8.250 nan 0.000 0.443 18 I N 0.575 121.143 120.570 -0.003 0.000 2.226 18 I HA -0.276 3.894 4.170 0.001 0.000 0.245 18 I C 2.155 178.270 176.117 -0.002 0.000 1.100 18 I CA 1.479 62.779 61.300 0.000 0.000 1.374 18 I CB -0.164 37.839 38.000 0.005 0.000 1.057 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 A N 0.314 123.131 122.820 -0.005 0.000 1.908 19 A HA -0.219 4.102 4.320 0.001 0.000 0.218 19 A C 2.048 179.628 177.584 -0.007 0.000 1.181 19 A CA 1.677 53.710 52.037 -0.007 0.000 0.627 19 A CB -0.784 18.209 19.000 -0.011 0.000 0.818 19 A HN 0.445 nan 8.150 nan 0.000 0.445 20 L N -0.731 120.487 121.223 -0.008 0.000 2.072 20 L HA -0.065 4.276 4.340 0.001 0.000 0.205 20 L C 2.552 179.419 176.870 -0.004 0.000 1.079 20 L CA 1.231 56.066 54.840 -0.007 0.000 0.752 20 L CB -0.634 41.420 42.059 -0.009 0.000 0.906 20 L HN 0.201 nan 8.230 nan 0.000 0.436 21 V N -0.010 119.902 119.914 -0.003 0.000 2.427 21 V HA -0.245 3.876 4.120 0.001 0.000 0.248 21 V C 2.243 178.337 176.094 -0.001 0.000 1.051 21 V CA 1.505 63.804 62.300 -0.001 0.000 1.048 21 V CB -0.712 31.111 31.823 0.000 0.000 0.666 21 V HN 0.486 nan 8.190 nan 0.000 0.456 22 N N 1.046 119.745 118.700 -0.001 0.000 2.166 22 N HA -0.092 4.649 4.740 0.001 0.000 0.186 22 N C 1.777 177.287 175.510 -0.001 0.000 1.019 22 N CA 1.634 54.684 53.050 -0.001 0.000 0.856 22 N CB -0.453 38.034 38.487 -0.000 0.000 0.993 22 N HN 0.502 nan 8.380 nan 0.000 0.426 23 A N 0.259 123.078 122.820 -0.003 0.000 2.239 23 A HA 0.313 4.634 4.320 0.001 0.000 0.209 23 A C 1.141 178.724 177.584 -0.003 0.000 1.171 23 A CA 0.806 52.842 52.037 -0.003 0.000 0.768 23 A CB -0.577 18.420 19.000 -0.005 0.000 0.790 23 A HN 0.349 nan 8.150 nan 0.000 0.478 24 G N -0.379 108.419 108.800 -0.002 0.000 2.470 24 G HA2 -0.129 3.831 3.960 0.001 0.000 0.286 24 G HA3 -0.129 3.831 3.960 0.001 0.000 0.286 24 G C -0.408 174.491 174.900 -0.001 0.000 1.115 24 G CA 0.048 45.147 45.100 -0.001 0.000 1.122 24 G HN 0.277 nan 8.290 nan 0.000 0.522 25 I N 0.204 120.773 120.570 -0.002 0.000 2.441 25 I HA 0.402 4.572 4.170 0.001 0.000 0.295 25 I C 1.280 177.397 176.117 -0.001 0.000 0.994 25 I CA -0.693 60.606 61.300 -0.001 0.000 1.144 25 I CB 1.303 39.302 38.000 -0.002 0.000 1.314 25 I HN 0.079 nan 8.210 nan 0.000 0.445 26 V N 5.207 125.121 119.914 -0.000 0.000 2.403 26 V HA 0.323 4.443 4.120 0.001 0.000 0.239 26 V C 0.882 176.976 176.094 0.001 0.000 1.041 26 V CA 1.004 63.305 62.300 0.000 0.000 1.051 26 V CB 0.882 32.705 31.823 0.001 0.000 0.704 26 V HN 0.815 nan 8.190 nan 0.000 0.472 27 G N 1.288 110.089 108.800 0.001 0.000 2.744 27 G HA2 0.617 4.578 3.960 0.001 0.000 0.309 27 G HA3 0.617 4.578 3.960 0.001 0.000 0.309 27 G C -0.760 174.141 174.900 0.002 0.000 1.328 27 G CA -0.542 44.559 45.100 0.001 0.000 1.034 27 G HN 0.287 nan 8.290 nan 0.000 0.518 28 M N 1.518 121.119 119.600 0.002 0.000 2.644 28 M HA 0.664 5.144 4.480 0.001 0.000 0.316 28 M C 0.091 176.393 176.300 0.003 0.000 1.200 28 M CA -0.843 54.459 55.300 0.002 0.000 0.944 28 M CB 2.602 35.203 32.600 0.001 0.000 1.691 28 M HN 0.438 nan 8.290 nan 0.000 0.471 29 T N -0.217 114.339 114.554 0.004 0.000 2.916 29 T HA 0.748 5.098 4.350 0.001 0.000 0.298 29 T C -0.792 173.911 174.700 0.005 0.000 1.031 29 T CA -0.803 61.299 62.100 0.004 0.000 0.993 29 T CB 1.388 70.258 68.868 0.004 0.000 1.045 29 T HN 0.679 nan 8.240 nan 0.000 0.454 30 V N 0.999 120.916 119.914 0.005 0.000 2.628 30 V HA 0.982 5.103 4.120 0.001 0.000 0.306 30 V C -0.168 175.930 176.094 0.007 0.000 1.045 30 V CA -0.790 61.514 62.300 0.007 0.000 0.905 30 V CB 1.310 33.137 31.823 0.006 0.000 0.997 30 V HN 1.297 nan 8.190 nan 0.000 0.436 31 S N 1.707 117.412 115.700 0.008 0.000 2.569 31 S HA 0.645 5.115 4.470 0.001 0.000 0.280 31 S C -0.868 173.737 174.600 0.009 0.000 1.111 31 S CA -0.929 57.275 58.200 0.006 0.000 0.887 31 S CB 1.755 64.956 63.200 0.002 0.000 1.095 31 S HN 0.841 nan 8.310 nan 0.000 0.476 32 E N 0.900 121.103 120.200 0.006 0.000 2.229 32 E HA 0.575 4.925 4.350 0.001 0.000 0.283 32 E C -1.033 175.567 176.600 -0.000 0.000 1.030 32 E CA -0.588 55.818 56.400 0.010 0.000 0.836 32 E CB 1.386 31.093 29.700 0.011 0.000 1.068 32 E HN 0.410 nan 8.360 nan 0.000 0.401 33 V N 3.512 123.430 119.914 0.007 0.000 2.925 33 V HA 0.378 4.499 4.120 0.001 0.000 0.311 33 V C -0.357 175.740 176.094 0.005 0.000 1.104 33 V CA -0.893 61.406 62.300 -0.002 0.000 0.954 33 V CB 2.304 34.137 31.823 0.018 0.000 1.022 33 V HN 0.617 nan 8.190 nan 0.000 0.427 34 R N 1.181 121.669 120.500 -0.021 0.000 2.474 34 R HA 0.781 5.122 4.340 0.001 0.000 0.295 34 R C 0.065 176.491 176.300 0.209 0.000 0.980 34 R CA -0.195 55.924 56.100 0.032 0.000 0.934 34 R CB 1.954 32.221 30.300 -0.055 0.000 1.101 34 R HN 0.969 nan 8.270 nan 0.000 0.469 35 G N 1.367 110.358 108.800 0.318 0.000 2.788 35 G HA2 0.709 4.669 3.960 0.001 0.000 0.293 35 G HA3 0.709 4.669 3.960 0.001 0.000 0.293 35 G C -1.645 173.482 174.900 0.378 0.000 1.392 35 G CA -0.587 44.761 45.100 0.414 0.000 0.810 35 G HN 0.505 nan 8.290 nan 0.000 0.508 36 F N -1.895 118.056 119.950 0.001 0.000 2.704 36 F HA 0.689 5.217 4.527 0.001 0.000 0.312 36 F C -0.663 175.102 175.800 -0.059 0.000 1.108 36 F CA -0.679 57.260 58.000 -0.102 0.000 1.005 36 F CB 1.297 40.131 39.000 -0.276 0.000 1.277 36 F HN 1.205 nan 8.300 nan 0.000 0.445 37 G N 2.794 111.500 108.800 -0.156 0.000 2.552 37 G HA2 0.571 4.532 3.960 0.001 0.000 0.288 37 G HA3 0.571 4.532 3.960 0.001 0.000 0.288 37 G C -2.167 172.718 174.900 -0.024 0.000 1.358 37 G CA -1.046 43.920 45.100 -0.222 0.000 1.305 37 G HN 0.721 nan 8.290 nan 0.000 0.602 38 R N 1.827 122.338 120.500 0.020 0.000 2.472 38 R HA 0.678 5.018 4.340 0.001 0.000 0.294 38 R C 0.648 176.972 176.300 0.040 0.000 1.243 38 R CA 0.860 56.998 56.100 0.064 0.000 1.023 38 R CB 0.953 31.327 30.300 0.124 0.000 1.157 38 R HN 1.512 nan 8.270 nan 0.000 0.530 39 Q N 0.566 120.378 119.800 0.020 0.000 0.968 39 Q HA -0.153 4.188 4.340 0.001 0.000 0.349 39 Q C 1.141 177.147 176.000 0.010 0.000 1.042 39 Q CA 2.941 58.753 55.803 0.015 0.000 0.517 39 Q CB -1.739 27.012 28.738 0.022 0.000 5.043 39 Q HN 1.644 nan 8.270 nan 0.000 0.448 40 K N -2.130 118.277 120.400 0.012 0.000 3.512 40 K HA 0.365 4.686 4.320 0.001 0.000 0.309 40 K C 1.303 177.913 176.600 0.018 0.000 1.350 40 K CA 1.710 58.005 56.287 0.013 0.000 0.960 40 K CB -2.496 30.010 32.500 0.010 0.000 1.290 40 K HN 3.205 nan 8.250 nan 0.000 0.454 41 G N -0.535 108.280 108.800 0.025 0.000 2.587 41 G HA2 0.210 4.170 3.960 0.001 0.000 0.245 41 G HA3 0.210 4.170 3.960 0.001 0.000 0.245 41 G C -0.489 174.428 174.900 0.029 0.000 0.959 41 G CA 0.510 45.627 45.100 0.028 0.000 1.268 41 G HN 1.351 nan 8.290 nan 0.000 0.448 42 Q N -0.706 119.117 119.800 0.039 0.000 2.615 42 Q HA 0.836 5.177 4.340 0.001 0.000 0.298 42 Q C 0.151 176.183 176.000 0.052 0.000 1.023 42 Q CA 0.045 55.872 55.803 0.039 0.000 0.768 42 Q CB 1.964 30.724 28.738 0.037 0.000 1.500 42 Q HN 1.092 nan 8.270 nan 0.000 0.441 43 T N -2.396 112.188 114.554 0.051 0.000 2.807 43 T HA 0.646 4.996 4.350 0.001 0.000 0.279 43 T C -0.344 174.407 174.700 0.085 0.000 0.993 43 T CA -0.712 61.427 62.100 0.065 0.000 0.970 43 T CB 1.596 70.487 68.868 0.037 0.000 0.950 43 T HN 0.489 nan 8.240 nan 0.000 0.441 44 E N 2.224 122.500 120.200 0.127 0.000 2.283 44 E HA 0.390 4.741 4.350 0.001 0.000 0.271 44 E C -0.466 176.256 176.600 0.204 0.000 1.031 44 E CA -0.966 55.525 56.400 0.153 0.000 0.868 44 E CB 1.016 30.813 29.700 0.162 0.000 1.094 44 E HN 0.539 nan 8.360 nan 0.000 0.401 45 R N 2.621 123.240 120.500 0.197 0.000 2.393 45 R HA 0.311 4.651 4.340 0.001 0.000 0.310 45 R C -1.595 174.903 176.300 0.329 0.000 0.968 45 R CA -0.640 55.591 56.100 0.219 0.000 0.867 45 R CB 1.170 31.542 30.300 0.120 0.000 1.124 45 R HN 0.503 nan 8.270 nan 0.000 0.450 46 Y N 2.201 122.648 120.300 0.245 0.000 2.362 46 Y HA 0.188 4.738 4.550 0.000 0.000 0.326 46 Y C -0.426 175.624 175.900 0.251 0.000 1.083 46 Y CA -0.752 57.496 58.100 0.248 0.000 1.073 46 Y CB 1.158 39.770 38.460 0.253 0.000 1.211 46 Y HN 0.685 nan 8.280 nan 0.000 0.433 47 R N 4.558 124.869 120.500 -0.315 0.000 3.225 47 R HA -0.255 4.086 4.340 0.001 0.000 0.245 47 R C 1.080 177.350 176.300 -0.050 0.000 0.928 47 R CA 1.313 57.267 56.100 -0.243 0.000 0.632 47 R CB -1.711 28.372 30.300 -0.362 0.000 1.038 47 R HN 1.507 nan 8.270 nan 0.000 0.461 48 G N -1.430 107.361 108.800 -0.015 0.000 2.267 48 G HA2 -0.370 3.591 3.960 0.001 0.000 0.257 48 G HA3 -0.370 3.591 3.960 0.001 0.000 0.257 48 G C 0.131 175.021 174.900 -0.016 0.000 0.998 48 G CA 0.470 45.564 45.100 -0.010 0.000 0.620 48 G HN 0.483 nan 8.290 nan 0.000 0.529 49 S N 0.717 116.414 115.700 -0.005 0.000 2.565 49 S HA 0.567 5.038 4.470 0.001 0.000 0.290 49 S C -0.171 174.247 174.600 -0.303 0.000 1.150 49 S CA -0.660 57.427 58.200 -0.188 0.000 1.058 49 S CB 1.921 64.940 63.200 -0.302 0.000 1.032 49 S HN 0.417 nan 8.310 nan 0.000 0.510 50 E N 1.207 121.190 120.200 -0.361 0.000 2.259 50 E HA 0.316 4.667 4.350 0.001 0.000 0.281 50 E C -1.373 174.951 176.600 -0.459 0.000 1.027 50 E CA -0.072 56.175 56.400 -0.256 0.000 0.838 50 E CB 0.743 30.365 29.700 -0.130 0.000 1.066 50 E HN 0.529 nan 8.360 nan 0.000 0.401 51 Y N 0.124 120.448 120.300 0.040 0.000 2.462 51 Y HA 0.149 4.699 4.550 0.000 0.000 0.346 51 Y C 1.275 177.170 175.900 -0.010 0.000 0.976 51 Y CA -0.600 57.503 58.100 0.006 0.000 1.044 51 Y CB 2.055 40.514 38.460 -0.002 0.000 1.230 51 Y HN 0.590 nan 8.280 nan 0.000 0.455 52 T N -2.550 112.073 114.554 0.115 0.000 3.082 52 T HA 0.012 4.362 4.350 0.001 0.000 0.235 52 T C 0.999 175.692 174.700 -0.013 0.000 0.991 52 T CA 0.937 63.066 62.100 0.047 0.000 1.220 52 T CB -0.340 68.536 68.868 0.014 0.000 0.909 52 T HN 0.447 nan 8.240 nan 0.000 0.424 53 V N 1.604 121.421 119.914 -0.161 0.000 3.548 53 V HA 0.277 4.397 4.120 0.001 0.000 0.279 53 V C 0.103 175.611 176.094 -0.976 0.000 1.446 53 V CA -0.275 61.728 62.300 -0.496 0.000 1.023 53 V CB 0.237 31.870 31.823 -0.318 0.000 0.820 53 V HN 0.611 nan 8.190 nan 0.000 0.438 54 E N 0.225 120.106 120.200 -0.530 0.000 2.373 54 E HA 0.116 4.467 4.350 0.001 0.000 0.263 54 E C -0.884 175.377 176.600 -0.566 0.000 1.073 54 E CA -0.521 55.587 56.400 -0.486 0.000 0.894 54 E CB 0.607 30.190 29.700 -0.195 0.000 1.008 54 E HN 0.306 nan 8.360 nan 0.000 0.420 55 F N 0.644 120.390 119.950 -0.339 0.000 2.443 55 F HA 0.200 4.728 4.527 0.001 0.000 0.353 55 F C 0.483 176.075 175.800 -0.347 0.000 1.101 55 F CA -0.196 57.671 58.000 -0.221 0.000 1.226 55 F CB 0.509 39.433 39.000 -0.126 0.000 1.140 55 F HN 0.119 nan 8.300 nan 0.000 0.557 56 L N 2.152 123.282 121.223 -0.155 0.000 2.341 56 L HA 0.424 4.765 4.340 0.001 0.000 0.267 56 L C -0.481 176.206 176.870 -0.305 0.000 1.009 56 L CA -1.466 53.053 54.840 -0.535 0.000 0.819 56 L CB 1.629 43.265 42.059 -0.704 0.000 1.323 56 L HN 0.398 nan 8.230 nan 0.000 0.425 57 Q N 2.308 121.878 119.800 -0.383 0.000 2.289 57 Q HA 0.232 4.572 4.340 0.001 0.000 0.273 57 Q C -0.963 175.066 176.000 0.048 0.000 1.029 57 Q CA 0.711 56.489 55.803 -0.042 0.000 0.896 57 Q CB 0.597 29.415 28.738 0.132 0.000 1.182 57 Q HN 0.337 nan 8.270 nan 0.000 0.385 58 K N 2.840 123.271 120.400 0.050 0.000 2.137 58 K HA 0.572 4.893 4.320 0.001 0.000 0.251 58 K C -1.079 175.549 176.600 0.048 0.000 1.048 58 K CA -0.981 55.343 56.287 0.061 0.000 0.873 58 K CB 1.081 33.616 32.500 0.058 0.000 1.442 58 K HN 0.467 nan 8.250 nan 0.000 0.467 59 L N 1.645 122.889 121.223 0.036 0.000 2.441 59 L HA 0.330 4.670 4.340 0.001 0.000 0.270 59 L C -0.815 176.070 176.870 0.025 0.000 0.973 59 L CA -0.675 54.179 54.840 0.025 0.000 0.842 59 L CB 2.110 44.176 42.059 0.012 0.000 1.239 59 L HN 0.501 nan 8.230 nan 0.000 0.406 60 K N 3.742 124.160 120.400 0.031 0.000 2.297 60 K HA 0.500 4.821 4.320 0.001 0.000 0.286 60 K C -1.193 175.422 176.600 0.025 0.000 1.053 60 K CA -0.316 55.995 56.287 0.039 0.000 0.940 60 K CB 0.951 33.475 32.500 0.041 0.000 1.019 60 K HN 0.366 nan 8.250 nan 0.000 0.475 61 L N 4.151 125.390 121.223 0.026 0.000 2.372 61 L HA 0.396 4.736 4.340 0.001 0.000 0.274 61 L C -1.450 175.432 176.870 0.020 0.000 0.988 61 L CA -0.051 54.797 54.840 0.014 0.000 0.833 61 L CB 1.583 43.642 42.059 -0.000 0.000 1.236 61 L HN 0.781 nan 8.230 nan 0.000 0.410 62 E N 6.450 126.660 120.200 0.016 0.000 2.155 62 E HA 0.568 4.919 4.350 0.001 0.000 0.264 62 E C -0.994 175.613 176.600 0.012 0.000 0.886 62 E CA -0.482 55.929 56.400 0.019 0.000 0.752 62 E CB 1.972 31.683 29.700 0.018 0.000 1.133 62 E HN 0.655 nan 8.360 nan 0.000 0.414 63 I N -1.068 119.509 120.570 0.012 0.000 2.846 63 I HA 0.648 4.819 4.170 0.001 0.000 0.307 63 I C -0.626 175.497 176.117 0.009 0.000 1.053 63 I CA -1.341 59.964 61.300 0.008 0.000 1.050 63 I CB 1.796 39.799 38.000 0.004 0.000 1.239 63 I HN 0.062 nan 8.210 nan 0.000 0.439 64 V N 4.145 124.063 119.914 0.007 0.000 2.448 64 V HA 0.580 4.700 4.120 0.001 0.000 0.295 64 V C -0.292 175.805 176.094 0.004 0.000 1.025 64 V CA -0.600 61.704 62.300 0.007 0.000 0.859 64 V CB 1.875 33.701 31.823 0.006 0.000 0.988 64 V HN 0.570 nan 8.190 nan 0.000 0.431 65 V N 3.440 123.356 119.914 0.005 0.000 2.789 65 V HA 0.465 4.585 4.120 0.001 0.000 0.311 65 V C -0.233 175.863 176.094 0.003 0.000 1.073 65 V CA -0.814 61.488 62.300 0.003 0.000 0.921 65 V CB 2.478 34.302 31.823 0.002 0.000 1.009 65 V HN 0.840 nan 8.190 nan 0.000 0.426 66 E N 2.363 122.564 120.200 0.001 0.000 2.414 66 E HA 0.009 4.360 4.350 0.001 0.000 0.263 66 E C 0.498 177.099 176.600 0.001 0.000 1.000 66 E CA 0.212 56.613 56.400 0.001 0.000 0.914 66 E CB 0.846 30.546 29.700 0.001 0.000 0.948 66 E HN 0.680 nan 8.360 nan 0.000 0.444 67 D N 2.645 123.046 120.400 0.001 0.000 2.170 67 D HA -0.246 4.395 4.640 0.001 0.000 0.193 67 D C 1.553 177.854 176.300 0.000 0.000 1.004 67 D CA 2.142 56.143 54.000 0.001 0.000 0.860 67 D CB 0.026 40.827 40.800 0.002 0.000 0.931 67 D HN 0.565 nan 8.370 nan 0.000 0.448 68 A N 0.207 123.026 122.820 -0.000 0.000 2.014 68 A HA -0.187 4.134 4.320 0.001 0.000 0.218 68 A C 2.035 179.618 177.584 -0.002 0.000 1.163 68 A CA 1.110 53.146 52.037 -0.001 0.000 0.652 68 A CB -0.395 18.604 19.000 -0.001 0.000 0.808 68 A HN 0.215 nan 8.150 nan 0.000 0.449 69 Q N -0.396 119.403 119.800 -0.002 0.000 2.119 69 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 69 Q C 2.019 178.017 176.000 -0.004 0.000 0.972 69 Q CA 1.286 57.087 55.803 -0.003 0.000 0.847 69 Q CB -0.446 28.290 28.738 -0.002 0.000 0.903 69 Q HN 0.453 nan 8.270 nan 0.000 0.433 70 V N 1.939 121.851 119.914 -0.003 0.000 2.242 70 V HA -0.389 3.732 4.120 0.001 0.000 0.257 70 V C 1.625 177.714 176.094 -0.008 0.000 1.073 70 V CA 2.361 64.658 62.300 -0.004 0.000 1.058 70 V CB -0.681 31.141 31.823 -0.002 0.000 0.664 70 V HN 0.384 nan 8.190 nan 0.000 0.451 71 D N 0.053 120.448 120.400 -0.008 0.000 2.103 71 D HA -0.150 4.490 4.640 0.001 0.000 0.190 71 D C 2.333 178.626 176.300 -0.012 0.000 0.997 71 D CA 2.320 56.314 54.000 -0.010 0.000 0.833 71 D CB -0.535 40.260 40.800 -0.008 0.000 0.961 71 D HN 0.688 nan 8.370 nan 0.000 0.447 72 T N -1.599 112.949 114.554 -0.010 0.000 3.067 72 T HA -0.022 4.328 4.350 0.001 0.000 0.261 72 T C 1.980 176.674 174.700 -0.012 0.000 1.110 72 T CA 0.911 63.005 62.100 -0.010 0.000 1.113 72 T CB -0.331 68.533 68.868 -0.008 0.000 0.917 72 T HN 0.134 nan 8.240 nan 0.000 0.499 73 V N -0.956 118.951 119.914 -0.012 0.000 2.788 73 V HA 0.250 4.370 4.120 0.001 0.000 0.251 73 V C 2.291 178.373 176.094 -0.019 0.000 1.068 73 V CA 0.387 62.679 62.300 -0.013 0.000 1.090 73 V CB -0.948 30.869 31.823 -0.010 0.000 0.710 73 V HN 0.434 nan 8.190 nan 0.000 0.467 74 I N 0.895 121.452 120.570 -0.022 0.000 2.202 74 I HA -0.149 4.022 4.170 0.001 0.000 0.242 74 I C 2.498 178.596 176.117 -0.031 0.000 1.091 74 I CA 1.929 63.210 61.300 -0.031 0.000 1.368 74 I CB -0.543 37.436 38.000 -0.035 0.000 1.058 74 I HN 0.253 nan 8.210 nan 0.000 0.410 75 D N 1.445 121.830 120.400 -0.024 0.000 2.133 75 D HA -0.239 4.402 4.640 0.001 0.000 0.195 75 D C 2.375 178.663 176.300 -0.020 0.000 0.997 75 D CA 2.173 56.160 54.000 -0.021 0.000 0.840 75 D CB -0.253 40.538 40.800 -0.016 0.000 0.947 75 D HN 0.366 nan 8.370 nan 0.000 0.452 76 K N 0.747 121.136 120.400 -0.018 0.000 2.097 76 K HA -0.060 4.260 4.320 0.001 0.000 0.205 76 K C 2.264 178.850 176.600 -0.022 0.000 1.050 76 K CA 0.993 57.270 56.287 -0.017 0.000 0.938 76 K CB -0.942 31.549 32.500 -0.014 0.000 0.718 76 K HN 0.200 nan 8.250 nan 0.000 0.442 77 I N 0.430 120.983 120.570 -0.028 0.000 2.110 77 I HA -0.238 3.932 4.170 0.001 0.000 0.236 77 I C 2.394 178.486 176.117 -0.042 0.000 1.068 77 I CA 1.154 62.431 61.300 -0.037 0.000 1.333 77 I CB -0.331 37.644 38.000 -0.042 0.000 1.054 77 I HN 0.124 nan 8.210 nan 0.000 0.402 78 V N 1.320 121.208 119.914 -0.043 0.000 2.282 78 V HA -0.377 3.743 4.120 0.001 0.000 0.249 78 V C 2.747 178.822 176.094 -0.032 0.000 1.057 78 V CA 2.175 64.449 62.300 -0.043 0.000 1.032 78 V CB -1.274 30.524 31.823 -0.043 0.000 0.645 78 V HN 0.547 nan 8.190 nan 0.000 0.447 79 A N 0.018 122.823 122.820 -0.024 0.000 1.873 79 A HA -0.219 4.102 4.320 0.001 0.000 0.218 79 A C 2.413 179.988 177.584 -0.015 0.000 1.193 79 A CA 2.660 54.688 52.037 -0.015 0.000 0.629 79 A CB -0.933 18.061 19.000 -0.011 0.000 0.826 79 A HN 0.644 nan 8.150 nan 0.000 0.447 80 A N -0.972 121.834 122.820 -0.023 0.000 1.968 80 A HA 0.324 4.644 4.320 0.001 0.000 0.217 80 A C 2.236 179.790 177.584 -0.049 0.000 1.169 80 A CA 1.782 53.803 52.037 -0.027 0.000 0.638 80 A CB -0.608 18.375 19.000 -0.029 0.000 0.812 80 A HN 1.147 nan 8.150 nan 0.000 0.446 81 A N -1.045 121.737 122.820 -0.063 0.000 2.308 81 A HA 0.255 4.576 4.320 0.001 0.000 0.217 81 A C 1.236 178.770 177.584 -0.082 0.000 1.216 81 A CA -0.097 51.879 52.037 -0.102 0.000 0.864 81 A CB -0.159 18.782 19.000 -0.098 0.000 0.902 81 A HN 0.442 nan 8.150 nan 0.000 0.499 82 R N 0.636 121.113 120.500 -0.038 0.000 2.349 82 R HA 0.312 4.653 4.340 0.001 0.000 0.299 82 R C 0.631 176.949 176.300 0.029 0.000 1.027 82 R CA 0.778 56.872 56.100 -0.010 0.000 0.958 82 R CB 0.737 31.033 30.300 -0.007 0.000 1.047 82 R HN 0.207 nan 8.270 nan 0.000 0.468 83 T N -0.066 114.521 114.554 0.054 0.000 2.959 83 T HA 0.206 4.556 4.350 0.001 0.000 0.254 83 T C 1.255 175.992 174.700 0.063 0.000 1.003 83 T CA 0.488 62.643 62.100 0.092 0.000 0.950 83 T CB 0.405 69.365 68.868 0.154 0.000 1.090 83 T HN 0.820 nan 8.240 nan 0.000 0.503 84 G N 1.221 110.047 108.800 0.043 0.000 2.179 84 G HA2 -0.210 3.751 3.960 0.001 0.000 0.260 84 G HA3 -0.210 3.751 3.960 0.001 0.000 0.260 84 G C -0.120 174.803 174.900 0.038 0.000 0.977 84 G CA 0.179 45.298 45.100 0.032 0.000 0.641 84 G HN 0.598 nan 8.290 nan 0.000 0.533 85 E N 0.058 120.290 120.200 0.054 0.000 2.277 85 E HA 0.486 4.836 4.350 0.001 0.000 0.274 85 E C 1.074 177.711 176.600 0.062 0.000 1.022 85 E CA -0.898 55.538 56.400 0.060 0.000 0.853 85 E CB 0.916 30.661 29.700 0.075 0.000 1.086 85 E HN 0.387 nan 8.360 nan 0.000 0.397 86 I N 1.209 121.815 120.570 0.059 0.000 2.919 86 I HA -0.074 4.096 4.170 0.001 0.000 0.299 86 I C 1.302 177.465 176.117 0.077 0.000 1.221 86 I CA 1.360 62.696 61.300 0.060 0.000 1.424 86 I CB -0.356 37.681 38.000 0.062 0.000 1.358 86 I HN 0.759 nan 8.210 nan 0.000 0.551 87 G N 3.900 112.737 108.800 0.062 0.000 2.215 87 G HA2 -0.196 3.765 3.960 0.001 0.000 0.198 87 G HA3 -0.196 3.765 3.960 0.001 0.000 0.198 87 G C 0.296 175.231 174.900 0.059 0.000 1.047 87 G CA -0.120 45.020 45.100 0.067 0.000 0.747 87 G HN 0.673 nan 8.290 nan 0.000 0.495 88 D N 0.171 120.592 120.400 0.034 0.000 2.269 88 D HA 0.400 5.041 4.640 0.001 0.000 0.208 88 D C 1.783 178.074 176.300 -0.015 0.000 0.963 88 D CA 2.501 56.508 54.000 0.013 0.000 0.864 88 D CB 0.136 40.937 40.800 0.001 0.000 0.936 88 D HN 1.715 nan 8.370 nan 0.000 0.505 89 G N -1.530 107.259 108.800 -0.019 0.000 2.384 89 G HA2 0.367 4.327 3.960 0.001 0.000 0.668 89 G HA3 0.367 4.327 3.960 0.001 0.000 0.668 89 G C -0.773 174.068 174.900 -0.098 0.000 1.280 89 G CA -0.298 44.780 45.100 -0.037 0.000 0.992 89 G HN 0.400 nan 8.290 nan 0.000 0.512 90 K N -1.025 119.277 120.400 -0.163 0.000 2.443 90 K HA 0.917 5.237 4.320 0.001 0.000 0.251 90 K C -0.412 175.858 176.600 -0.551 0.000 0.972 90 K CA -0.319 55.736 56.287 -0.387 0.000 0.833 90 K CB 1.704 33.892 32.500 -0.520 0.000 1.317 90 K HN 1.174 nan 8.250 nan 0.000 0.441 91 I N 1.522 121.712 120.570 -0.635 0.000 2.441 91 I HA 0.619 4.790 4.170 0.001 0.000 0.295 91 I C -1.045 174.656 176.117 -0.694 0.000 0.994 91 I CA -0.967 60.032 61.300 -0.502 0.000 1.144 91 I CB 1.460 39.321 38.000 -0.232 0.000 1.314 91 I HN 0.620 nan 8.210 nan 0.000 0.445 92 F N 4.876 124.816 119.950 -0.016 0.000 2.507 92 F HA 0.568 5.095 4.527 0.001 0.000 0.325 92 F C -0.253 175.539 175.800 -0.013 0.000 1.116 92 F CA -1.037 56.954 58.000 -0.015 0.000 0.930 92 F CB 1.886 40.877 39.000 -0.016 0.000 1.146 92 F HN -0.019 nan 8.300 nan 0.000 0.447 93 V N 2.423 122.430 119.914 0.154 0.000 2.417 93 V HA 0.683 4.803 4.120 0.001 0.000 0.291 93 V C -0.401 175.738 176.094 0.075 0.000 1.024 93 V CA -0.571 61.779 62.300 0.083 0.000 0.861 93 V CB 1.571 33.419 31.823 0.041 0.000 0.985 93 V HN 0.843 nan 8.190 nan 0.000 0.436 94 S N 5.808 121.540 115.700 0.053 0.000 2.599 94 S HA 0.779 5.249 4.470 0.001 0.000 0.287 94 S C -3.171 171.441 174.600 0.021 0.000 1.105 94 S CA -1.688 56.532 58.200 0.034 0.000 0.899 94 S CB 2.834 66.049 63.200 0.026 0.000 1.100 94 S HN 0.492 nan 8.310 nan 0.000 0.482 95 P HA 0.394 nan 4.420 nan 0.000 0.275 95 P C -1.052 176.252 177.300 0.007 0.000 1.228 95 P CA -0.436 62.669 63.100 0.009 0.000 0.786 95 P CB 0.912 32.616 31.700 0.006 0.000 0.927 96 V N 3.018 122.935 119.914 0.006 0.000 2.531 96 V HA 0.163 4.284 4.120 0.001 0.000 0.301 96 V C 0.615 176.710 176.094 0.002 0.000 1.034 96 V CA -0.253 62.049 62.300 0.004 0.000 0.865 96 V CB 1.729 33.555 31.823 0.005 0.000 0.995 96 V HN 0.433 nan 8.190 nan 0.000 0.424 97 D N 1.805 122.205 120.400 0.001 0.000 2.197 97 D HA 0.072 4.712 4.640 0.001 0.000 0.212 97 D C 0.657 176.957 176.300 0.000 0.000 0.963 97 D CA 1.066 55.066 54.000 0.000 0.000 0.864 97 D CB 0.521 41.320 40.800 -0.000 0.000 1.009 97 D HN 0.589 nan 8.370 nan 0.000 0.479 98 Q N -0.859 118.941 119.800 0.000 0.000 2.377 98 Q HA 0.428 4.769 4.340 0.001 0.000 0.279 98 Q C -1.574 174.426 176.000 0.000 0.000 1.049 98 Q CA -0.404 55.398 55.803 -0.000 0.000 0.825 98 Q CB 2.496 31.233 28.738 -0.001 0.000 1.401 98 Q HN -0.142 nan 8.270 nan 0.000 0.404 99 T N 3.669 118.224 114.554 0.000 0.000 2.930 99 T HA 0.460 4.811 4.350 0.001 0.000 0.313 99 T C -0.743 173.957 174.700 0.000 0.000 1.019 99 T CA -0.453 61.647 62.100 0.000 0.000 1.004 99 T CB 0.277 69.146 68.868 0.001 0.000 0.987 99 T HN 0.336 nan 8.240 nan 0.000 0.456 100 I N 2.837 123.406 120.570 -0.000 0.000 2.355 100 I HA 0.436 4.606 4.170 0.001 0.000 0.288 100 I C 0.615 176.731 176.117 -0.000 0.000 0.999 100 I CA -0.849 60.451 61.300 -0.000 0.000 1.163 100 I CB 1.047 39.047 38.000 -0.001 0.000 1.316 100 I HN 0.379 nan 8.210 nan 0.000 0.454 101 R N 4.448 124.948 120.500 -0.000 0.000 2.489 101 R HA 0.289 4.629 4.340 0.001 0.000 0.287 101 R C 1.014 177.314 176.300 -0.000 0.000 1.053 101 R CA -0.030 56.070 56.100 -0.000 0.000 1.036 101 R CB 1.312 31.612 30.300 0.000 0.000 0.966 101 R HN 0.601 nan 8.270 nan 0.000 0.432 102 I N 3.198 123.767 120.570 -0.000 0.000 2.703 102 I HA -0.157 4.013 4.170 0.001 0.000 0.259 102 I C 2.262 178.379 176.117 -0.000 0.000 1.151 102 I CA 0.751 62.050 61.300 -0.001 0.000 1.470 102 I CB -0.102 37.898 38.000 -0.001 0.000 1.112 102 I HN 0.598 nan 8.210 nan 0.000 0.437 103 R N 1.000 121.500 120.500 -0.000 0.000 2.115 103 R HA -0.066 4.275 4.340 0.001 0.000 0.230 103 R C 1.843 178.143 176.300 -0.000 0.000 1.111 103 R CA 1.848 57.948 56.100 -0.000 0.000 0.976 103 R CB -0.933 29.367 30.300 0.000 0.000 0.870 103 R HN 0.367 nan 8.270 nan 0.000 0.445 104 T N -4.246 110.308 114.554 -0.000 0.000 3.156 104 T HA 0.441 4.792 4.350 0.001 0.000 0.236 104 T C 1.577 176.277 174.700 -0.000 0.000 0.978 104 T CA 0.363 62.462 62.100 -0.000 0.000 1.240 104 T CB 0.486 69.354 68.868 0.000 0.000 0.951 104 T HN 0.399 nan 8.240 nan 0.000 0.420 105 G N 0.781 109.580 108.800 -0.000 0.000 2.559 105 G HA2 -0.110 3.850 3.960 0.001 0.000 0.202 105 G HA3 -0.110 3.850 3.960 0.001 0.000 0.202 105 G C -0.185 174.714 174.900 -0.000 0.000 0.992 105 G CA -0.095 45.005 45.100 -0.000 0.000 0.764 105 G HN 0.668 nan 8.290 nan 0.000 0.525 106 E N 1.679 121.879 120.200 -0.000 0.000 2.491 106 E HA 0.210 4.560 4.350 0.001 0.000 0.250 106 E C 0.022 176.622 176.600 -0.000 0.000 1.061 106 E CA 0.415 56.815 56.400 -0.000 0.000 0.942 106 E CB 0.169 29.869 29.700 0.000 0.000 0.957 106 E HN 0.365 nan 8.360 nan 0.000 0.480 107 K N 3.915 124.315 120.400 -0.000 0.000 2.156 107 K HA 0.337 4.658 4.320 0.001 0.000 0.271 107 K C -0.129 176.471 176.600 0.000 0.000 0.995 107 K CA -0.525 55.762 56.287 -0.000 0.000 0.890 107 K CB 1.393 33.893 32.500 -0.000 0.000 1.073 107 K HN 0.448 nan 8.250 nan 0.000 0.454 108 N N 0.000 118.700 118.700 0.000 0.000 1.763 108 N HA 0.000 4.740 4.740 0.001 0.000 0.220 108 N CA 0.000 53.050 53.050 0.000 0.000 0.885 108 N CB 0.000 38.487 38.487 0.001 0.000 1.341 108 N HN 0.000 nan 8.380 nan 0.000 0.667