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 2qou_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 0.000 176.301 176.300 0.002 0.000 0.893 5 R CA 0.000 56.101 56.100 0.002 0.000 0.921 5 R CB 0.000 30.301 30.300 0.002 0.000 0.687 6 I N 1.958 122.529 120.570 0.002 0.000 2.476 6 I HA 0.444 4.614 4.170 0.000 0.000 0.281 6 I C -0.066 176.052 176.117 0.002 0.000 1.040 6 I CA -1.123 60.178 61.300 0.002 0.000 1.094 6 I CB 1.472 39.473 38.000 0.001 0.000 1.219 6 I HN 0.040 nan 8.210 nan 0.000 0.450 7 R N 5.423 125.925 120.500 0.003 0.000 2.594 7 R HA 0.471 4.812 4.340 0.000 0.000 0.272 7 R C -0.491 175.811 176.300 0.003 0.000 1.074 7 R CA -0.383 55.719 56.100 0.003 0.000 1.105 7 R CB 0.877 31.180 30.300 0.004 0.000 1.008 7 R HN 0.523 nan 8.270 nan 0.000 0.472 8 I N 2.319 122.892 120.570 0.004 0.000 2.901 8 I HA 0.141 4.311 4.170 0.000 0.000 0.289 8 I C -0.279 175.841 176.117 0.006 0.000 1.553 8 I CA 0.018 61.320 61.300 0.004 0.000 0.829 8 I CB 0.586 38.588 38.000 0.003 0.000 1.840 8 I HN 0.128 nan 8.210 nan 0.000 0.606 9 R N 3.765 124.269 120.500 0.006 0.000 2.234 9 R HA 0.625 4.965 4.340 0.000 0.000 0.324 9 R C -0.816 175.489 176.300 0.008 0.000 1.054 9 R CA -0.345 55.761 56.100 0.010 0.000 0.912 9 R CB 1.114 31.420 30.300 0.010 0.000 1.030 9 R HN 0.370 nan 8.270 nan 0.000 0.455 10 L N 3.370 124.601 121.223 0.013 0.000 2.362 10 L HA 0.534 4.874 4.340 0.000 0.000 0.271 10 L C -0.061 176.822 176.870 0.021 0.000 1.002 10 L CA -0.775 54.070 54.840 0.009 0.000 0.818 10 L CB 2.036 44.101 42.059 0.009 0.000 1.298 10 L HN 0.336 nan 8.230 nan 0.000 0.420 11 K N 2.540 122.944 120.400 0.007 0.000 2.578 11 K HA 0.796 5.116 4.320 0.000 0.000 0.250 11 K C -1.166 175.424 176.600 -0.017 0.000 0.955 11 K CA -0.430 55.869 56.287 0.021 0.000 0.825 11 K CB 2.634 35.144 32.500 0.016 0.000 1.151 11 K HN 0.685 nan 8.250 nan 0.000 0.432 12 A N 2.321 125.171 122.820 0.051 0.000 2.485 12 A HA 0.643 4.963 4.320 0.000 0.000 0.292 12 A C -0.419 177.315 177.584 0.250 0.000 1.147 12 A CA -0.759 51.296 52.037 0.029 0.000 0.750 12 A CB 0.605 19.639 19.000 0.057 0.000 1.331 12 A HN 0.787 nan 8.150 nan 0.000 0.419 13 F N -0.209 119.796 119.950 0.091 0.000 2.765 13 F HA 0.142 4.669 4.527 0.000 0.000 0.302 13 F C 0.284 176.213 175.800 0.215 0.000 1.111 13 F CA 0.390 58.446 58.000 0.093 0.000 1.359 13 F CB 0.454 39.486 39.000 0.053 0.000 1.097 13 F HN 0.770 nan 8.300 nan 0.000 0.577 14 D N -3.034 117.643 120.400 0.461 0.000 2.837 14 D HA 0.014 4.654 4.640 0.000 0.000 0.220 14 D C 0.784 177.186 176.300 0.169 0.000 1.236 14 D CA -0.669 53.580 54.000 0.415 0.000 0.838 14 D CB 0.382 41.318 40.800 0.228 0.000 1.647 14 D HN -0.021 nan 8.370 nan 0.000 0.486 15 H N 2.658 121.555 119.070 -0.289 0.000 2.387 15 H HA -0.088 4.468 4.556 0.000 0.000 0.299 15 H C 1.233 176.493 175.328 -0.113 0.000 1.099 15 H CA 1.411 57.256 56.048 -0.338 0.000 1.315 15 H CB 0.065 29.557 29.762 -0.451 0.000 1.380 15 H HN 0.444 nan 8.280 nan 0.000 0.513 16 R N 0.151 120.179 120.500 -0.787 0.000 2.147 16 R HA -0.124 4.216 4.340 0.000 0.000 0.225 16 R C 2.680 178.804 176.300 -0.294 0.000 1.120 16 R CA 1.371 57.085 56.100 -0.644 0.000 0.891 16 R CB -0.444 29.698 30.300 -0.264 0.000 0.822 16 R HN 0.235 nan 8.270 nan 0.000 0.433 17 L N 1.069 122.208 121.223 -0.141 0.000 2.151 17 L HA -0.248 4.092 4.340 0.000 0.000 0.215 17 L C 2.163 178.988 176.870 -0.075 0.000 1.084 17 L CA 1.739 56.533 54.840 -0.078 0.000 0.764 17 L CB -0.658 41.382 42.059 -0.031 0.000 0.891 17 L HN 0.390 nan 8.230 nan 0.000 0.435 18 I N -1.261 119.262 120.570 -0.077 0.000 2.429 18 I HA -0.197 3.973 4.170 0.000 0.000 0.247 18 I C 1.885 177.964 176.117 -0.063 0.000 1.099 18 I CA 0.738 62.011 61.300 -0.044 0.000 1.422 18 I CB 0.082 38.092 38.000 0.015 0.000 1.112 18 I HN 0.109 nan 8.210 nan 0.000 0.430 19 D N 0.479 120.809 120.400 -0.118 0.000 2.190 19 D HA -0.290 4.350 4.640 0.000 0.000 0.200 19 D C 1.980 178.236 176.300 -0.074 0.000 0.992 19 D CA 1.274 55.219 54.000 -0.092 0.000 0.854 19 D CB -0.021 40.694 40.800 -0.142 0.000 0.936 19 D HN 0.437 nan 8.370 nan 0.000 0.462 20 Q N -0.255 119.489 119.800 -0.094 0.000 2.033 20 Q HA -0.023 4.318 4.340 0.000 0.000 0.196 20 Q C 2.067 178.040 176.000 -0.044 0.000 0.970 20 Q CA 1.098 56.863 55.803 -0.064 0.000 0.828 20 Q CB -0.108 28.587 28.738 -0.071 0.000 0.895 20 Q HN 0.210 nan 8.270 nan 0.000 0.440 21 A N 0.377 123.170 122.820 -0.045 0.000 2.084 21 A HA -0.181 4.139 4.320 0.000 0.000 0.221 21 A C 2.069 179.640 177.584 -0.023 0.000 1.161 21 A CA 1.883 53.901 52.037 -0.032 0.000 0.653 21 A CB -0.782 18.198 19.000 -0.033 0.000 0.802 21 A HN 0.496 nan 8.150 nan 0.000 0.457 22 T N 0.030 114.571 114.554 -0.022 0.000 2.623 22 T HA 0.057 4.407 4.350 0.000 0.000 0.254 22 T C 2.348 177.042 174.700 -0.011 0.000 1.075 22 T CA 1.640 63.733 62.100 -0.012 0.000 1.177 22 T CB -0.638 68.226 68.868 -0.007 0.000 0.869 22 T HN 0.619 nan 8.240 nan 0.000 0.403 23 A N 1.493 124.305 122.820 -0.013 0.000 1.958 23 A HA -0.250 4.070 4.320 0.000 0.000 0.221 23 A C 2.138 179.716 177.584 -0.011 0.000 1.178 23 A CA 2.402 54.433 52.037 -0.010 0.000 0.642 23 A CB -0.928 18.066 19.000 -0.011 0.000 0.816 23 A HN 0.737 nan 8.150 nan 0.000 0.453 24 E N -0.334 119.857 120.200 -0.014 0.000 2.208 24 E HA -0.239 4.111 4.350 0.000 0.000 0.202 24 E C 1.677 178.271 176.600 -0.011 0.000 1.014 24 E CA 1.822 58.214 56.400 -0.014 0.000 0.819 24 E CB -0.227 29.463 29.700 -0.017 0.000 0.735 24 E HN 0.736 nan 8.360 nan 0.000 0.469 25 I N -0.306 120.258 120.570 -0.009 0.000 3.081 25 I HA -0.106 4.064 4.170 0.000 0.000 0.274 25 I C 2.158 178.272 176.117 -0.005 0.000 1.178 25 I CA 0.020 61.316 61.300 -0.007 0.000 1.460 25 I CB 0.242 38.238 38.000 -0.006 0.000 1.137 25 I HN -0.000 nan 8.210 nan 0.000 0.443 26 V N 1.298 121.209 119.914 -0.004 0.000 2.216 26 V HA -0.322 3.798 4.120 0.000 0.000 0.243 26 V C 2.516 178.609 176.094 -0.003 0.000 1.044 26 V CA 2.388 64.686 62.300 -0.003 0.000 0.995 26 V CB -0.889 30.933 31.823 -0.002 0.000 0.633 26 V HN 0.520 nan 8.190 nan 0.000 0.446 27 E N 0.884 121.081 120.200 -0.004 0.000 2.114 27 E HA -0.325 4.025 4.350 0.000 0.000 0.199 27 E C 2.156 178.754 176.600 -0.004 0.000 1.008 27 E CA 2.534 58.932 56.400 -0.004 0.000 0.810 27 E CB -0.265 29.432 29.700 -0.005 0.000 0.739 27 E HN 0.808 nan 8.360 nan 0.000 0.456 28 T N -1.669 112.882 114.554 -0.005 0.000 2.857 28 T HA 0.106 4.456 4.350 0.000 0.000 0.266 28 T C 1.976 176.674 174.700 -0.004 0.000 1.048 28 T CA 0.990 63.087 62.100 -0.004 0.000 1.139 28 T CB -0.216 68.649 68.868 -0.006 0.000 0.874 28 T HN 0.252 nan 8.240 nan 0.000 0.455 29 A N 1.568 124.386 122.820 -0.003 0.000 2.167 29 A HA 0.153 4.473 4.320 0.000 0.000 0.214 29 A C 2.254 179.837 177.584 -0.002 0.000 1.151 29 A CA 0.565 52.601 52.037 -0.002 0.000 0.735 29 A CB -0.407 18.592 19.000 -0.002 0.000 0.802 29 A HN 0.571 nan 8.150 nan 0.000 0.467 30 K N -0.756 119.643 120.400 -0.002 0.000 2.314 30 K HA 0.062 4.382 4.320 0.000 0.000 0.198 30 K C 1.511 178.110 176.600 -0.001 0.000 1.045 30 K CA 0.407 56.694 56.287 -0.001 0.000 0.988 30 K CB 0.131 32.630 32.500 -0.001 0.000 0.783 30 K HN 0.252 nan 8.250 nan 0.000 0.484 31 R N 1.215 121.714 120.500 -0.002 0.000 2.752 31 R HA 0.003 4.343 4.340 0.000 0.000 0.279 31 R C 0.967 177.266 176.300 -0.002 0.000 1.212 31 R CA 0.495 56.593 56.100 -0.002 0.000 1.169 31 R CB 0.202 30.501 30.300 -0.002 0.000 1.286 31 R HN 0.162 nan 8.270 nan 0.000 0.564 32 T N -5.176 109.377 114.554 -0.002 0.000 3.336 32 T HA 0.294 4.644 4.350 0.000 0.000 0.273 32 T C 0.857 175.557 174.700 -0.001 0.000 0.932 32 T CA 0.634 62.733 62.100 -0.002 0.000 0.995 32 T CB 0.841 69.708 68.868 -0.002 0.000 1.213 32 T HN 0.264 nan 8.240 nan 0.000 0.502 33 G N 1.695 110.494 108.800 -0.001 0.000 4.099 33 G HA2 0.415 4.375 3.960 0.000 0.000 0.114 33 G HA3 0.415 4.375 3.960 0.000 0.000 0.114 33 G C 0.312 175.211 174.900 -0.000 0.000 1.603 33 G CA 0.232 45.332 45.100 -0.001 0.000 1.010 33 G HN 1.193 nan 8.290 nan 0.000 0.324 34 A N 1.246 124.065 122.820 -0.000 0.000 2.583 34 A HA 0.194 4.514 4.320 0.000 0.000 0.254 34 A C 1.533 179.117 177.584 0.000 0.000 0.960 34 A CA 1.863 53.900 52.037 0.000 0.000 0.904 34 A CB -0.212 18.788 19.000 0.000 0.000 0.827 34 A HN 1.257 nan 8.150 nan 0.000 0.450 35 Q N 2.282 122.082 119.800 0.001 0.000 2.378 35 Q HA 0.307 4.647 4.340 0.000 0.000 0.205 35 Q C 0.248 176.249 176.000 0.002 0.000 0.954 35 Q CA 0.487 56.291 55.803 0.001 0.000 0.901 35 Q CB -0.429 28.309 28.738 0.001 0.000 0.981 35 Q HN 1.234 nan 8.270 nan 0.000 0.483 36 V N 0.862 120.777 119.914 0.002 0.000 3.553 36 V HA -0.221 3.899 4.120 0.000 0.000 0.508 36 V C 0.102 176.198 176.094 0.003 0.000 0.682 36 V CA 0.976 63.278 62.300 0.002 0.000 2.060 36 V CB -0.450 31.374 31.823 0.002 0.000 2.485 36 V HN 0.590 nan 8.190 nan 0.000 0.510 37 R N 2.578 123.080 120.500 0.004 0.000 2.609 37 R HA 0.506 4.846 4.340 0.000 0.000 0.326 37 R C 0.593 176.897 176.300 0.006 0.000 1.090 37 R CA 1.055 57.158 56.100 0.005 0.000 1.072 37 R CB 0.387 30.690 30.300 0.005 0.000 1.330 37 R HN 2.371 nan 8.270 nan 0.000 0.572 38 G N 1.484 110.288 108.800 0.005 0.000 2.797 38 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 38 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 38 G C -2.620 172.285 174.900 0.008 0.000 1.452 38 G CA -0.578 44.526 45.100 0.006 0.000 0.986 38 G HN 0.184 nan 8.290 nan 0.000 0.595 39 P HA 0.407 nan 4.420 nan 0.000 0.276 39 P C -0.165 177.144 177.300 0.015 0.000 1.264 39 P CA -0.171 62.936 63.100 0.011 0.000 0.769 39 P CB 0.671 32.378 31.700 0.010 0.000 0.840 40 I N 7.769 128.349 120.570 0.017 0.000 2.396 40 I HA 0.228 4.398 4.170 0.000 0.000 0.292 40 I C -0.758 175.376 176.117 0.028 0.000 0.999 40 I CA -2.349 58.963 61.300 0.020 0.000 1.310 40 I CB 1.031 39.042 38.000 0.019 0.000 1.404 40 I HN 0.244 nan 8.210 nan 0.000 0.496 41 P HA 0.011 nan 4.420 nan 0.000 0.215 41 P C -0.057 177.274 177.300 0.052 0.000 1.160 41 P CA 0.379 63.506 63.100 0.045 0.000 0.869 41 P CB 0.632 32.358 31.700 0.043 0.000 0.782 42 L N -0.187 121.061 121.223 0.042 0.000 1.216 42 L HA -0.072 4.268 4.340 0.000 0.000 0.393 42 L C -2.308 174.592 176.870 0.049 0.000 1.003 42 L CA -0.149 54.715 54.840 0.040 0.000 1.226 42 L CB -1.599 40.483 42.059 0.039 0.000 0.676 42 L HN 0.171 nan 8.230 nan 0.000 0.362 43 P HA 0.055 nan 4.420 nan 0.000 0.261 43 P C -0.272 177.051 177.300 0.039 0.000 1.203 43 P CA 0.087 63.210 63.100 0.038 0.000 0.767 43 P CB 0.355 32.069 31.700 0.024 0.000 0.785 44 T N 5.028 119.613 114.554 0.051 0.000 2.870 44 T HA 0.147 4.497 4.350 0.000 0.000 0.300 44 T C 0.655 175.351 174.700 -0.007 0.000 0.989 44 T CA -0.136 61.981 62.100 0.029 0.000 1.139 44 T CB 0.258 69.146 68.868 0.033 0.000 0.920 44 T HN 0.243 nan 8.240 nan 0.000 0.537 45 R N 3.010 123.500 120.500 -0.017 0.000 2.265 45 R HA 0.277 4.617 4.340 0.000 0.000 0.319 45 R C 0.042 176.311 176.300 -0.052 0.000 1.006 45 R CA -0.607 55.477 56.100 -0.027 0.000 0.880 45 R CB 0.972 31.264 30.300 -0.015 0.000 1.077 45 R HN 0.627 nan 8.270 nan 0.000 0.454 46 K N 1.805 122.169 120.400 -0.060 0.000 2.235 46 K HA 0.364 4.684 4.320 0.000 0.000 0.266 46 K C -0.859 175.692 176.600 -0.082 0.000 0.980 46 K CA -0.835 55.407 56.287 -0.074 0.000 0.849 46 K CB 1.968 34.429 32.500 -0.064 0.000 1.098 46 K HN 0.243 nan 8.250 nan 0.000 0.445 47 E N 2.446 122.592 120.200 -0.090 0.000 2.175 47 E HA 0.306 4.656 4.350 0.000 0.000 0.278 47 E C -0.785 175.701 176.600 -0.191 0.000 0.969 47 E CA -0.561 55.736 56.400 -0.171 0.000 0.796 47 E CB 1.446 31.050 29.700 -0.160 0.000 1.104 47 E HN 0.412 nan 8.360 nan 0.000 0.395 48 R N 2.079 122.379 120.500 -0.333 0.000 2.873 48 R HA 0.678 5.018 4.340 0.000 0.000 0.264 48 R C -0.732 175.252 176.300 -0.526 0.000 1.026 48 R CA -0.746 55.228 56.100 -0.209 0.000 1.002 48 R CB 1.147 31.387 30.300 -0.101 0.000 1.174 48 R HN 0.368 nan 8.270 nan 0.000 0.488 49 F N -1.336 118.620 119.950 0.011 0.000 2.692 49 F HA 0.540 5.067 4.527 0.000 0.000 0.320 49 F C -0.078 175.686 175.800 -0.059 0.000 1.123 49 F CA -0.641 57.359 58.000 -0.001 0.000 0.961 49 F CB 2.530 41.562 39.000 0.052 0.000 1.383 49 F HN 0.261 nan 8.300 nan 0.000 0.483 50 T N 0.917 115.563 114.554 0.154 0.000 2.900 50 T HA 0.676 5.026 4.350 0.000 0.000 0.303 50 T C -1.874 172.827 174.700 0.002 0.000 1.142 50 T CA -0.729 61.376 62.100 0.007 0.000 1.007 50 T CB 2.067 70.932 68.868 -0.006 0.000 1.156 50 T HN 0.734 nan 8.240 nan 0.000 0.490 51 V N 3.323 123.196 119.914 -0.067 0.000 2.850 51 V HA 0.315 4.435 4.120 0.000 0.000 0.276 51 V C -1.827 174.231 176.094 -0.059 0.000 1.467 51 V CA -1.013 61.261 62.300 -0.043 0.000 0.926 51 V CB 0.811 32.618 31.823 -0.026 0.000 1.131 51 V HN 0.778 nan 8.190 nan 0.000 0.453 52 L N 7.067 128.272 121.223 -0.029 0.000 2.745 52 L HA 0.125 4.465 4.340 0.000 0.000 0.273 52 L C 1.699 178.559 176.870 -0.017 0.000 1.156 52 L CA 1.318 56.144 54.840 -0.024 0.000 0.982 52 L CB -0.263 41.791 42.059 -0.010 0.000 1.295 52 L HN 0.820 nan 8.230 nan 0.000 0.483 53 I N 0.774 121.327 120.570 -0.029 0.000 2.315 53 I HA -0.220 3.950 4.170 0.000 0.000 0.251 53 I C 1.388 177.511 176.117 0.010 0.000 1.125 53 I CA 0.960 62.253 61.300 -0.011 0.000 1.392 53 I CB 0.294 38.285 38.000 -0.015 0.000 1.065 53 I HN 0.686 nan 8.210 nan 0.000 0.424 54 S N 1.203 116.908 115.700 0.009 0.000 2.541 54 S HA 0.450 4.920 4.470 0.000 0.000 0.283 54 S C -2.329 172.291 174.600 0.033 0.000 1.196 54 S CA -1.612 56.600 58.200 0.021 0.000 1.062 54 S CB 1.070 64.282 63.200 0.019 0.000 1.009 54 S HN 0.098 nan 8.310 nan 0.000 0.502 55 P HA 0.285 nan 4.420 nan 0.000 0.282 55 P C -0.966 176.420 177.300 0.144 0.000 1.249 55 P CA 0.098 63.242 63.100 0.074 0.000 0.806 55 P CB 0.227 31.960 31.700 0.056 0.000 0.984 56 H N -0.300 118.770 119.070 0.001 0.000 3.946 56 H HA -0.172 4.384 4.556 0.000 0.000 0.278 56 H C 0.432 175.759 175.328 -0.001 0.000 0.686 56 H CA 0.854 56.902 56.048 0.000 0.000 0.799 56 H CB -1.055 28.708 29.762 0.001 0.000 1.299 56 H HN 0.435 nan 8.280 nan 0.000 0.310 57 V N 4.137 123.915 119.914 -0.226 0.000 1.992 57 V HA -0.417 3.703 4.120 0.000 0.000 0.260 57 V C 0.199 176.258 176.094 -0.058 0.000 1.190 57 V CA 1.546 63.751 62.300 -0.159 0.000 2.809 57 V CB -0.191 31.527 31.823 -0.174 0.000 1.189 57 V HN 1.697 nan 8.190 nan 0.000 0.272 58 N N -0.439 118.234 118.700 -0.045 0.000 2.556 58 N HA -0.158 4.582 4.740 0.000 0.000 0.276 58 N C 0.393 175.889 175.510 -0.024 0.000 1.259 58 N CA 1.225 54.261 53.050 -0.024 0.000 0.654 58 N CB -0.859 37.624 38.487 -0.007 0.000 0.889 58 N HN 1.032 nan 8.380 nan 0.000 0.547 59 K N -0.711 119.673 120.400 -0.027 0.000 2.186 59 K HA 0.031 4.351 4.320 0.000 0.000 0.202 59 K C 0.592 177.178 176.600 -0.023 0.000 1.052 59 K CA 0.625 56.897 56.287 -0.025 0.000 0.965 59 K CB 0.280 32.764 32.500 -0.026 0.000 0.746 59 K HN 0.021 nan 8.250 nan 0.000 0.457 60 D N 0.850 121.238 120.400 -0.020 0.000 2.395 60 D HA 0.137 4.777 4.640 0.000 0.000 0.250 60 D C 0.619 176.907 176.300 -0.020 0.000 1.203 60 D CA 0.201 54.190 54.000 -0.019 0.000 0.872 60 D CB 0.580 41.371 40.800 -0.016 0.000 0.941 60 D HN 0.456 nan 8.370 nan 0.000 0.504 61 A N 0.010 122.817 122.820 -0.022 0.000 2.265 61 A HA 0.256 4.576 4.320 0.000 0.000 0.226 61 A C 0.788 178.349 177.584 -0.038 0.000 1.937 61 A CA 0.196 52.219 52.037 -0.024 0.000 0.771 61 A CB 0.368 19.358 19.000 -0.017 0.000 1.421 61 A HN 0.157 nan 8.150 nan 0.000 0.570 62 R N -0.846 119.627 120.500 -0.045 0.000 3.565 62 R HA -0.153 4.187 4.340 0.000 0.000 0.593 62 R C -1.391 174.843 176.300 -0.111 0.000 0.241 62 R CA 1.275 57.333 56.100 -0.069 0.000 1.829 62 R CB -1.345 28.919 30.300 -0.060 0.000 0.936 62 R HN 0.695 nan 8.270 nan 0.000 0.596 63 D N 0.353 120.645 120.400 -0.181 0.000 2.812 63 D HA 0.144 4.784 4.640 0.000 0.000 0.210 63 D C -1.256 174.792 176.300 -0.420 0.000 1.260 63 D CA -0.357 53.454 54.000 -0.316 0.000 0.817 63 D CB 1.012 41.545 40.800 -0.444 0.000 1.694 63 D HN 0.341 nan 8.370 nan 0.000 0.530 64 Q N 2.721 122.326 119.800 -0.325 0.000 2.372 64 Q HA 0.470 4.810 4.340 0.000 0.000 0.259 64 Q C -0.694 175.261 176.000 -0.075 0.000 0.993 64 Q CA -0.617 55.075 55.803 -0.186 0.000 0.854 64 Q CB 1.631 30.331 28.738 -0.062 0.000 1.231 64 Q HN 0.415 nan 8.270 nan 0.000 0.462 65 Y N 0.857 121.214 120.300 0.096 0.000 2.549 65 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 65 Y C 0.259 176.254 175.900 0.158 0.000 1.053 65 Y CA -1.103 57.055 58.100 0.097 0.000 1.105 65 Y CB 2.252 40.752 38.460 0.068 0.000 1.258 65 Y HN 0.673 nan 8.280 nan 0.000 0.478 66 E N 0.826 121.195 120.200 0.283 0.000 2.412 66 E HA 0.603 4.953 4.350 0.000 0.000 0.279 66 E C -2.114 174.534 176.600 0.081 0.000 0.984 66 E CA -0.848 55.659 56.400 0.178 0.000 0.788 66 E CB 2.252 32.001 29.700 0.082 0.000 1.277 66 E HN 0.582 nan 8.360 nan 0.000 0.455 67 I N 1.484 122.070 120.570 0.026 0.000 2.436 67 I HA 0.403 4.573 4.170 0.000 0.000 0.289 67 I C -0.306 175.717 176.117 -0.157 0.000 1.010 67 I CA -1.137 60.090 61.300 -0.122 0.000 1.098 67 I CB 1.721 39.627 38.000 -0.157 0.000 1.266 67 I HN 0.319 nan 8.210 nan 0.000 0.434 68 R N 4.305 124.686 120.500 -0.199 0.000 2.230 68 R HA 0.285 4.625 4.340 0.000 0.000 0.337 68 R C -0.623 175.498 176.300 -0.299 0.000 1.063 68 R CA -0.375 55.557 56.100 -0.280 0.000 0.935 68 R CB 0.644 30.814 30.300 -0.216 0.000 1.121 68 R HN 0.493 nan 8.270 nan 0.000 0.486 69 T N 4.518 118.935 114.554 -0.227 0.000 3.579 69 T HA 0.150 4.500 4.350 0.000 0.000 0.328 69 T C 0.154 174.815 174.700 -0.064 0.000 1.481 69 T CA -0.422 61.668 62.100 -0.017 0.000 1.144 69 T CB -0.184 68.712 68.868 0.048 0.000 1.205 69 T HN 0.254 nan 8.240 nan 0.000 0.812 70 H N 3.261 122.424 119.070 0.155 0.000 2.683 70 H HA 0.492 5.048 4.556 0.000 0.000 0.339 70 H C 0.403 175.785 175.328 0.089 0.000 1.081 70 H CA -0.326 55.789 56.048 0.113 0.000 1.432 70 H CB 1.009 30.847 29.762 0.127 0.000 1.462 70 H HN 0.530 nan 8.280 nan 0.000 0.557 71 L N 0.500 121.835 121.223 0.188 0.000 2.403 71 L HA 0.782 5.122 4.340 0.000 0.000 0.253 71 L C -1.004 175.918 176.870 0.087 0.000 1.045 71 L CA -1.210 53.697 54.840 0.111 0.000 0.845 71 L CB 2.558 44.664 42.059 0.078 0.000 1.447 71 L HN 0.317 nan 8.230 nan 0.000 0.411 72 R N 1.010 121.544 120.500 0.056 0.000 2.869 72 R HA 0.567 4.907 4.340 0.000 0.000 0.263 72 R C -0.452 175.865 176.300 0.029 0.000 1.066 72 R CA -0.708 55.416 56.100 0.041 0.000 0.960 72 R CB 1.762 32.080 30.300 0.031 0.000 1.221 72 R HN 0.739 nan 8.270 nan 0.000 0.474 73 L N 0.245 121.482 121.223 0.023 0.000 2.658 73 L HA 0.122 4.462 4.340 0.000 0.000 0.201 73 L C 1.125 178.002 176.870 0.012 0.000 1.050 73 L CA 1.014 55.864 54.840 0.017 0.000 0.893 73 L CB -0.386 41.684 42.059 0.018 0.000 1.503 73 L HN 0.488 nan 8.230 nan 0.000 0.485 74 V N 0.223 120.144 119.914 0.012 0.000 0.654 74 V HA -0.430 3.690 4.120 0.000 0.000 0.092 74 V C 0.585 176.683 176.094 0.007 0.000 1.273 74 V CA 2.066 64.371 62.300 0.009 0.000 3.214 74 V CB -1.590 30.237 31.823 0.006 0.000 0.444 74 V HN 0.762 nan 8.190 nan 0.000 0.438 75 D N -0.296 120.107 120.400 0.006 0.000 10.820 75 D HA -0.083 4.557 4.640 0.000 0.000 0.345 75 D C -0.698 175.605 176.300 0.004 0.000 3.128 75 D CA 1.362 55.365 54.000 0.005 0.000 2.682 75 D CB -0.104 40.699 40.800 0.006 0.000 1.197 75 D HN 1.389 nan 8.370 nan 0.000 0.939 76 I N -1.195 119.377 120.570 0.003 0.000 2.802 76 I HA 0.736 4.906 4.170 0.000 0.000 0.298 76 I C -0.158 175.960 176.117 0.002 0.000 1.176 76 I CA -1.209 60.093 61.300 0.002 0.000 1.025 76 I CB 1.722 39.723 38.000 0.001 0.000 1.243 76 I HN 0.182 nan 8.210 nan 0.000 0.424 77 V N 1.759 121.674 119.914 0.002 0.000 3.503 77 V HA 0.486 4.606 4.120 0.000 0.000 0.294 77 V C -0.283 175.812 176.094 0.001 0.000 1.102 77 V CA -0.579 61.722 62.300 0.002 0.000 0.979 77 V CB 0.720 32.544 31.823 0.002 0.000 1.240 77 V HN 0.957 nan 8.190 nan 0.000 0.444 78 E N 0.528 120.729 120.200 0.001 0.000 4.675 78 E HA -0.113 4.237 4.350 0.000 0.000 0.163 78 E C -2.366 174.234 176.600 0.000 0.000 1.720 78 E CA 0.391 56.792 56.400 0.001 0.000 1.052 78 E CB -1.036 28.665 29.700 0.001 0.000 1.047 78 E HN 0.605 nan 8.360 nan 0.000 0.344 79 P HA -0.028 nan 4.420 nan 0.000 0.232 79 P C -0.607 176.692 177.300 -0.000 0.000 1.738 79 P CA -0.088 63.012 63.100 0.000 0.000 0.948 79 P CB -0.367 31.334 31.700 0.000 0.000 1.943 80 T N 0.784 115.338 114.554 -0.000 0.000 2.769 80 T HA -0.002 4.348 4.350 0.000 0.000 0.293 80 T C 1.421 176.121 174.700 -0.001 0.000 0.931 80 T CA -0.258 61.842 62.100 -0.000 0.000 1.139 80 T CB 1.150 70.018 68.868 -0.001 0.000 0.881 80 T HN 0.183 nan 8.240 nan 0.000 0.532 81 E N 3.665 123.865 120.200 -0.001 0.000 2.065 81 E HA -0.221 4.129 4.350 0.000 0.000 0.201 81 E C 1.854 178.453 176.600 -0.001 0.000 1.016 81 E CA 1.713 58.113 56.400 -0.001 0.000 0.818 81 E CB -0.086 29.614 29.700 -0.001 0.000 0.749 81 E HN 0.658 nan 8.360 nan 0.000 0.453 82 K N -0.682 119.718 120.400 -0.001 0.000 2.052 82 K HA -0.176 4.144 4.320 0.000 0.000 0.215 82 K C 2.136 178.735 176.600 -0.002 0.000 1.053 82 K CA 2.348 58.634 56.287 -0.002 0.000 0.934 82 K CB -0.378 32.121 32.500 -0.001 0.000 0.717 82 K HN 0.262 nan 8.250 nan 0.000 0.450 83 T N 0.495 115.048 114.554 -0.002 0.000 2.915 83 T HA -0.067 4.283 4.350 0.000 0.000 0.269 83 T C 2.033 176.732 174.700 -0.002 0.000 1.071 83 T CA 0.969 63.068 62.100 -0.002 0.000 1.132 83 T CB -0.280 68.587 68.868 -0.001 0.000 0.878 83 T HN -0.058 nan 8.240 nan 0.000 0.479 84 V N 2.449 122.362 119.914 -0.002 0.000 2.233 84 V HA -0.157 3.963 4.120 0.000 0.000 0.247 84 V C 1.866 177.958 176.094 -0.003 0.000 1.050 84 V CA 1.706 64.004 62.300 -0.002 0.000 1.010 84 V CB -0.384 31.438 31.823 -0.002 0.000 0.637 84 V HN 0.516 nan 8.190 nan 0.000 0.444 85 D N -0.134 120.264 120.400 -0.003 0.000 2.395 85 D HA 0.288 4.928 4.640 0.000 0.000 0.226 85 D C 1.354 177.652 176.300 -0.004 0.000 1.146 85 D CA 0.721 54.719 54.000 -0.003 0.000 0.830 85 D CB 0.612 41.411 40.800 -0.003 0.000 0.958 85 D HN 0.446 nan 8.370 nan 0.000 0.501 86 A N 0.219 123.037 122.820 -0.004 0.000 2.275 86 A HA 0.081 4.401 4.320 0.000 0.000 0.212 86 A C 1.599 179.180 177.584 -0.005 0.000 1.201 86 A CA 0.113 52.148 52.037 -0.004 0.000 0.843 86 A CB 0.152 19.150 19.000 -0.003 0.000 0.873 86 A HN 0.127 nan 8.150 nan 0.000 0.492 87 L N -2.042 119.178 121.223 -0.005 0.000 2.642 87 L HA 0.195 4.535 4.340 0.000 0.000 0.233 87 L C 1.600 178.466 176.870 -0.007 0.000 1.077 87 L CA 0.687 55.523 54.840 -0.006 0.000 0.879 87 L CB -0.779 41.276 42.059 -0.006 0.000 1.151 87 L HN 0.291 nan 8.230 nan 0.000 0.495 88 M N -0.386 119.210 119.600 -0.006 0.000 2.435 88 M HA -0.145 4.335 4.480 0.000 0.000 0.262 88 M C 2.097 178.392 176.300 -0.007 0.000 1.065 88 M CA 1.371 56.667 55.300 -0.007 0.000 1.076 88 M CB -0.728 31.868 32.600 -0.006 0.000 1.403 88 M HN 0.015 nan 8.290 nan 0.000 0.454 89 R N -0.656 119.840 120.500 -0.007 0.000 2.112 89 R HA 0.163 4.503 4.340 0.000 0.000 0.216 89 R C -0.308 175.988 176.300 -0.008 0.000 1.080 89 R CA 0.620 56.716 56.100 -0.007 0.000 0.996 89 R CB 0.284 30.580 30.300 -0.006 0.000 0.902 89 R HN 0.207 nan 8.270 nan 0.000 0.449 90 L N 2.085 123.303 121.223 -0.009 0.000 2.366 90 L HA 0.367 4.707 4.340 0.000 0.000 0.266 90 L C -2.149 174.714 176.870 -0.011 0.000 1.010 90 L CA -0.556 54.278 54.840 -0.010 0.000 0.879 90 L CB 1.409 43.462 42.059 -0.010 0.000 1.228 90 L HN 0.201 nan 8.230 nan 0.000 0.439 91 D N 5.645 126.038 120.400 -0.013 0.000 2.362 91 D HA 0.343 4.983 4.640 0.000 0.000 0.228 91 D C -0.513 175.777 176.300 -0.017 0.000 1.326 91 D CA -0.545 53.446 54.000 -0.015 0.000 0.927 91 D CB 0.086 40.878 40.800 -0.013 0.000 1.501 91 D HN 0.242 nan 8.370 nan 0.000 0.519 92 L N -1.597 119.614 121.223 -0.020 0.000 3.080 92 L HA 0.996 5.336 4.340 0.000 0.000 0.223 92 L C -0.026 176.828 176.870 -0.028 0.000 1.949 92 L CA -0.639 54.188 54.840 -0.022 0.000 2.355 92 L CB -1.026 41.022 42.059 -0.019 0.000 2.276 92 L HN 0.865 nan 8.230 nan 0.000 0.601 93 A N 0.016 122.819 122.820 -0.028 0.000 1.822 93 A HA 0.157 4.477 4.320 0.000 0.000 0.430 93 A C 0.832 178.390 177.584 -0.043 0.000 0.670 93 A CA 0.616 52.633 52.037 -0.034 0.000 0.445 93 A CB -1.587 17.391 19.000 -0.037 0.000 2.517 93 A HN 1.746 nan 8.150 nan 0.000 0.345 94 A N 2.435 125.229 122.820 -0.044 0.000 2.178 94 A HA 0.463 4.783 4.320 0.000 0.000 0.211 94 A C 2.122 179.657 177.584 -0.080 0.000 1.157 94 A CA 1.726 53.730 52.037 -0.054 0.000 0.780 94 A CB -0.311 18.664 19.000 -0.041 0.000 0.828 94 A HN 2.342 nan 8.150 nan 0.000 0.476 95 G N -0.350 108.405 108.800 -0.075 0.000 2.623 95 G HA2 0.309 4.269 3.960 0.000 0.000 0.214 95 G HA3 0.309 4.269 3.960 0.000 0.000 0.214 95 G C 0.748 175.563 174.900 -0.142 0.000 1.138 95 G CA 1.026 46.067 45.100 -0.099 0.000 0.794 95 G HN 0.803 nan 8.290 nan 0.000 0.535 96 V N -3.411 116.438 119.914 -0.109 0.000 3.234 96 V HA 0.771 4.891 4.120 0.000 0.000 0.317 96 V C -1.262 174.769 176.094 -0.105 0.000 1.147 96 V CA -1.285 60.954 62.300 -0.101 0.000 1.037 96 V CB 2.279 34.067 31.823 -0.057 0.000 1.148 96 V HN -0.015 nan 8.190 nan 0.000 0.455 97 D N -0.511 119.841 120.400 -0.080 0.000 2.886 97 D HA 0.453 5.094 4.640 0.000 0.000 0.216 97 D C -0.866 175.412 176.300 -0.037 0.000 1.256 97 D CA -0.103 53.858 54.000 -0.065 0.000 0.844 97 D CB 2.582 43.331 40.800 -0.084 0.000 1.669 97 D HN 0.893 nan 8.370 nan 0.000 0.513 98 V N 1.342 121.239 119.914 -0.027 0.000 3.503 98 V HA 0.682 4.802 4.120 0.000 0.000 0.294 98 V C 0.112 176.199 176.094 -0.011 0.000 1.102 98 V CA -0.042 62.248 62.300 -0.016 0.000 0.979 98 V CB 1.699 33.514 31.823 -0.014 0.000 1.240 98 V HN 0.765 nan 8.190 nan 0.000 0.444 99 Q N -0.073 119.724 119.800 -0.005 0.000 1.810 99 Q HA 0.254 4.594 4.340 0.000 0.000 0.178 99 Q C -0.204 175.796 176.000 -0.000 0.000 0.788 99 Q CA -0.091 55.711 55.803 -0.002 0.000 0.857 99 Q CB 0.226 28.964 28.738 0.001 0.000 1.275 99 Q HN 0.954 nan 8.270 nan 0.000 0.368 100 I N -1.478 119.091 120.570 -0.001 0.000 2.948 100 I HA 0.337 4.507 4.170 0.000 0.000 0.290 100 I C 0.023 176.140 176.117 0.000 0.000 1.226 100 I CA 0.548 61.848 61.300 -0.000 0.000 1.413 100 I CB 0.882 38.881 38.000 -0.001 0.000 1.352 100 I HN 0.091 nan 8.210 nan 0.000 0.597 101 S N 3.121 118.821 115.700 0.001 0.000 3.813 101 S HA 0.593 5.063 4.470 0.000 0.000 0.309 101 S C -0.680 173.921 174.600 0.001 0.000 1.136 101 S CA -0.696 57.505 58.200 0.001 0.000 1.190 101 S CB 0.191 63.392 63.200 0.002 0.000 1.582 101 S HN 0.675 nan 8.310 nan 0.000 0.647 102 L N 0.000 121.224 121.223 0.002 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.002 0.000 0.813 102 L CB 0.000 42.060 42.059 0.002 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502