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 3afq_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TSSGAAVVNF TVASTPRIYD XXXXXWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVTG RLKQRSFEXX XXXXXTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 G N -0.268 108.529 108.800 -0.005 0.000 2.504 3 G HA2 0.396 4.356 3.960 -0.001 0.000 0.291 3 G HA3 0.396 4.356 3.960 -0.001 0.000 0.291 3 G C -0.143 174.753 174.900 -0.007 0.000 1.345 3 G CA 1.104 46.202 45.100 -0.005 0.000 1.090 3 G HN 0.601 nan 8.290 nan 0.000 0.591 4 D N -3.697 116.699 120.400 -0.006 0.000 2.755 4 D HA 0.480 5.119 4.640 -0.001 0.000 0.277 4 D C -0.934 175.362 176.300 -0.007 0.000 1.261 4 D CA 0.233 54.228 54.000 -0.008 0.000 0.759 4 D CB 1.162 41.956 40.800 -0.009 0.000 1.279 4 D HN 0.810 nan 8.370 nan 0.000 0.420 5 T N -1.172 113.378 114.554 -0.007 0.000 3.483 5 T HA 0.606 4.955 4.350 -0.001 0.000 0.329 5 T C -0.789 173.907 174.700 -0.006 0.000 1.014 5 T CA -0.625 61.471 62.100 -0.006 0.000 1.056 5 T CB 0.743 69.608 68.868 -0.005 0.000 1.090 5 T HN 0.470 nan 8.240 nan 0.000 0.460 6 T N 2.118 116.669 114.554 -0.005 0.000 2.855 6 T HA 0.804 5.154 4.350 -0.001 0.000 0.281 6 T C -0.281 174.418 174.700 -0.001 0.000 1.007 6 T CA -0.898 61.200 62.100 -0.003 0.000 1.009 6 T CB 1.602 70.469 68.868 -0.003 0.000 0.983 6 T HN 0.913 nan 8.240 nan 0.000 0.455 7 I N 1.224 121.794 120.570 0.001 0.000 2.828 7 I HA 0.574 4.743 4.170 -0.001 0.000 0.302 7 I C -1.123 174.998 176.117 0.006 0.000 1.101 7 I CA -0.688 60.613 61.300 0.002 0.000 1.031 7 I CB 2.488 40.488 38.000 0.000 0.000 1.231 7 I HN 0.776 nan 8.210 nan 0.000 0.427 8 T N 7.193 121.750 114.554 0.005 0.000 2.824 8 T HA 0.597 4.946 4.350 -0.001 0.000 0.282 8 T C -0.540 174.164 174.700 0.008 0.000 0.993 8 T CA -0.398 61.708 62.100 0.009 0.000 0.967 8 T CB 1.272 70.144 68.868 0.006 0.000 0.960 8 T HN 0.480 nan 8.240 nan 0.000 0.441 9 I N -0.500 120.078 120.570 0.014 0.000 2.730 9 I HA 0.890 5.059 4.170 -0.001 0.000 0.298 9 I C -1.368 174.759 176.117 0.017 0.000 1.089 9 I CA -1.409 59.898 61.300 0.011 0.000 1.041 9 I CB 2.195 40.201 38.000 0.010 0.000 1.235 9 I HN 0.251 nan 8.210 nan 0.000 0.423 10 V N 3.918 123.837 119.914 0.008 0.000 2.444 10 V HA 0.917 5.036 4.120 -0.001 0.000 0.294 10 V C 0.395 176.493 176.094 0.006 0.000 1.022 10 V CA 0.003 62.309 62.300 0.009 0.000 0.850 10 V CB 0.805 32.629 31.823 0.002 0.000 0.992 10 V HN 1.149 nan 8.190 nan 0.000 0.426 11 G N 3.724 112.533 108.800 0.015 0.000 2.682 11 G HA2 0.474 4.433 3.960 -0.001 0.000 0.303 11 G HA3 0.474 4.433 3.960 -0.001 0.000 0.303 11 G C -1.720 173.191 174.900 0.018 0.000 1.341 11 G CA -0.781 44.320 45.100 0.001 0.000 0.784 11 G HN 0.492 nan 8.290 nan 0.000 0.497 12 N N 0.339 119.042 118.700 0.006 0.000 2.321 12 N HA 0.380 5.119 4.740 -0.001 0.000 0.299 12 N C -0.411 175.122 175.510 0.039 0.000 1.048 12 N CA -0.550 52.512 53.050 0.020 0.000 0.836 12 N CB 2.627 41.121 38.487 0.013 0.000 1.269 12 N HN 0.319 nan 8.380 nan 0.000 0.486 13 L N 1.303 122.556 121.223 0.049 0.000 2.490 13 L HA 0.023 4.362 4.340 -0.001 0.000 0.274 13 L C 2.074 178.993 176.870 0.081 0.000 1.201 13 L CA 0.052 54.942 54.840 0.082 0.000 0.869 13 L CB 0.202 42.276 42.059 0.025 0.000 1.123 13 L HN 0.733 nan 8.230 nan 0.000 0.484 14 T N -0.689 113.938 114.554 0.122 0.000 3.023 14 T HA 0.257 4.606 4.350 -0.001 0.000 0.266 14 T C 0.549 175.302 174.700 0.090 0.000 1.093 14 T CA 0.492 62.670 62.100 0.129 0.000 1.129 14 T CB 0.219 69.206 68.868 0.198 0.000 0.899 14 T HN 0.687 nan 8.240 nan 0.000 0.491 15 A N 0.567 123.434 122.820 0.079 0.000 2.612 15 A HA 0.555 4.874 4.320 -0.001 0.000 0.293 15 A C -1.535 176.068 177.584 0.032 0.000 1.075 15 A CA -1.000 51.067 52.037 0.050 0.000 0.680 15 A CB 0.730 19.760 19.000 0.049 0.000 1.279 15 A HN 0.152 nan 8.150 nan 0.000 0.411 16 D N 1.484 121.891 120.400 0.011 0.000 2.515 16 D HA 0.257 4.897 4.640 -0.001 0.000 0.232 16 D C -2.274 174.019 176.300 -0.012 0.000 1.157 16 D CA 0.330 54.323 54.000 -0.011 0.000 0.871 16 D CB 0.012 40.804 40.800 -0.013 0.000 1.200 16 D HN 0.181 nan 8.370 nan 0.000 0.466 17 P HA 0.092 nan 4.420 nan 0.000 0.271 17 P C -0.374 176.907 177.300 -0.031 0.000 1.233 17 P CA 0.030 63.101 63.100 -0.048 0.000 0.764 17 P CB 0.403 32.028 31.700 -0.125 0.000 0.825 18 E N 3.245 123.441 120.200 -0.008 0.000 2.052 18 E HA 0.249 4.598 4.350 -0.001 0.000 0.283 18 E C -0.882 175.673 176.600 -0.075 0.000 1.071 18 E CA -0.609 55.772 56.400 -0.032 0.000 0.851 18 E CB -0.074 29.615 29.700 -0.018 0.000 1.066 18 E HN 0.210 nan 8.360 nan 0.000 0.396 19 L N 4.818 125.973 121.223 -0.114 0.000 2.349 19 L HA 0.438 4.778 4.340 -0.001 0.000 0.275 19 L C -0.368 176.336 176.870 -0.278 0.000 1.115 19 L CA 0.511 55.218 54.840 -0.221 0.000 0.820 19 L CB 0.523 42.444 42.059 -0.230 0.000 1.135 19 L HN 0.621 nan 8.230 nan 0.000 0.445 20 R N 2.961 123.207 120.500 -0.423 0.000 3.176 20 R HA 0.749 5.088 4.340 -0.001 0.000 0.247 20 R C -1.387 174.484 176.300 -0.714 0.000 1.382 20 R CA -0.713 55.160 56.100 -0.379 0.000 1.040 20 R CB 1.068 31.257 30.300 -0.185 0.000 1.426 20 R HN 0.506 nan 8.270 nan 0.000 0.485 21 F N -1.116 118.776 119.950 -0.097 0.000 2.789 21 F HA 0.529 5.056 4.527 -0.001 0.000 0.319 21 F C -0.202 175.546 175.800 -0.088 0.000 1.168 21 F CA -0.566 57.384 58.000 -0.083 0.000 0.934 21 F CB 2.199 41.176 39.000 -0.037 0.000 1.375 21 F HN 0.588 nan 8.300 nan 0.000 0.480 22 T N -3.396 111.274 114.554 0.194 0.000 2.838 22 T HA 0.304 4.653 4.350 -0.001 0.000 0.292 22 T C 0.315 175.088 174.700 0.121 0.000 1.113 22 T CA -0.507 61.662 62.100 0.115 0.000 1.008 22 T CB 1.363 70.306 68.868 0.125 0.000 1.259 22 T HN 0.366 nan 8.240 nan 0.000 0.520 23 S N 0.244 116.005 115.700 0.101 0.000 2.440 23 S HA -0.105 4.364 4.470 -0.001 0.000 0.240 23 S C 1.931 176.574 174.600 0.071 0.000 1.014 23 S CA 1.781 60.026 58.200 0.075 0.000 0.980 23 S CB -0.695 62.546 63.200 0.068 0.000 0.775 23 S HN 0.742 nan 8.310 nan 0.000 0.499 24 S N -0.946 114.813 115.700 0.099 0.000 2.441 24 S HA 0.421 4.890 4.470 -0.001 0.000 0.224 24 S C 1.665 176.314 174.600 0.082 0.000 1.043 24 S CA 0.540 58.793 58.200 0.088 0.000 0.948 24 S CB 0.338 63.604 63.200 0.110 0.000 0.810 24 S HN 0.640 nan 8.310 nan 0.000 0.504 25 G N 0.888 109.757 108.800 0.115 0.000 3.033 25 G HA2 0.101 4.060 3.960 -0.001 0.000 0.208 25 G HA3 0.101 4.060 3.960 -0.001 0.000 0.208 25 G C 0.186 175.229 174.900 0.239 0.000 1.006 25 G CA -0.353 44.814 45.100 0.113 0.000 0.808 25 G HN 0.783 nan 8.290 nan 0.000 0.499 26 A N 1.301 124.262 122.820 0.235 0.000 2.526 26 A HA 0.639 4.959 4.320 -0.001 0.000 0.267 26 A C 1.185 178.902 177.584 0.222 0.000 1.095 26 A CA 1.140 53.331 52.037 0.257 0.000 0.775 26 A CB -0.305 18.895 19.000 0.334 0.000 1.036 26 A HN 2.070 nan 8.150 nan 0.000 0.510 27 A N 2.844 125.770 122.820 0.176 0.000 2.561 27 A HA 0.463 4.782 4.320 -0.001 0.000 0.234 27 A C 0.136 177.580 177.584 -0.232 0.000 1.055 27 A CA 0.308 52.252 52.037 -0.155 0.000 0.756 27 A CB 0.022 18.932 19.000 -0.149 0.000 0.986 27 A HN 1.394 nan 8.150 nan 0.000 0.505 28 V N 2.924 122.572 119.914 -0.442 0.000 2.733 28 V HA 0.468 4.587 4.120 -0.001 0.000 0.306 28 V C -0.588 175.271 176.094 -0.392 0.000 1.084 28 V CA -0.541 61.439 62.300 -0.534 0.000 0.905 28 V CB 1.835 33.176 31.823 -0.803 0.000 1.010 28 V HN 0.721 nan 8.190 nan 0.000 0.424 29 V N 4.303 124.061 119.914 -0.260 0.000 2.540 29 V HA 0.599 4.719 4.120 -0.001 0.000 0.302 29 V C -0.618 175.476 176.094 -0.001 0.000 1.035 29 V CA -0.719 61.529 62.300 -0.088 0.000 0.873 29 V CB 2.201 34.036 31.823 0.020 0.000 0.992 29 V HN 0.903 nan 8.190 nan 0.000 0.428 30 N N 4.561 123.268 118.700 0.012 0.000 2.321 30 N HA 0.770 5.509 4.740 -0.001 0.000 0.299 30 N C -1.002 174.585 175.510 0.127 0.000 1.048 30 N CA -0.243 52.789 53.050 -0.029 0.000 0.836 30 N CB 2.681 41.110 38.487 -0.096 0.000 1.269 30 N HN 0.641 nan 8.380 nan 0.000 0.486 31 F N -1.934 117.997 119.950 -0.030 0.000 2.711 31 F HA 0.625 5.151 4.527 -0.002 0.000 0.313 31 F C -0.678 175.129 175.800 0.012 0.000 1.141 31 F CA -0.880 57.114 58.000 -0.011 0.000 0.941 31 F CB 1.233 40.226 39.000 -0.013 0.000 1.349 31 F HN 0.043 nan 8.300 nan 0.000 0.464 32 T N 1.483 116.147 114.554 0.185 0.000 2.856 32 T HA 0.670 5.020 4.350 -0.001 0.000 0.283 32 T C -1.167 173.651 174.700 0.197 0.000 1.008 32 T CA -0.639 61.530 62.100 0.114 0.000 0.997 32 T CB 2.003 70.964 68.868 0.156 0.000 0.992 32 T HN 0.580 nan 8.240 nan 0.000 0.454 33 V N 2.373 122.354 119.914 0.111 0.000 2.417 33 V HA 0.696 4.815 4.120 -0.001 0.000 0.291 33 V C 0.121 176.166 176.094 -0.080 0.000 1.024 33 V CA -0.958 61.386 62.300 0.074 0.000 0.861 33 V CB 1.371 33.246 31.823 0.087 0.000 0.985 33 V HN 1.065 nan 8.190 nan 0.000 0.436 34 A N 3.745 126.475 122.820 -0.151 0.000 2.260 34 A HA 0.706 5.025 4.320 -0.001 0.000 0.312 34 A C 0.110 177.528 177.584 -0.278 0.000 1.321 34 A CA -0.211 51.564 52.037 -0.438 0.000 0.928 34 A CB 0.776 19.549 19.000 -0.380 0.000 1.158 34 A HN 0.778 nan 8.150 nan 0.000 0.542 35 S N 1.996 117.514 115.700 -0.302 0.000 2.502 35 S HA 0.690 5.159 4.470 -0.001 0.000 0.304 35 S C -0.176 174.330 174.600 -0.157 0.000 1.097 35 S CA 0.056 58.158 58.200 -0.162 0.000 1.045 35 S CB 1.033 64.174 63.200 -0.099 0.000 1.019 35 S HN 1.300 nan 8.310 nan 0.000 0.481 36 T N 3.136 117.634 114.554 -0.094 0.000 2.977 36 T HA 0.570 4.919 4.350 -0.001 0.000 0.346 36 T C -2.669 172.015 174.700 -0.026 0.000 1.140 36 T CA -1.609 60.453 62.100 -0.063 0.000 1.040 36 T CB 0.752 69.588 68.868 -0.053 0.000 1.046 36 T HN 0.482 nan 8.240 nan 0.000 0.494 37 P HA 0.359 nan 4.420 nan 0.000 0.268 37 P C -0.118 177.188 177.300 0.009 0.000 1.204 37 P CA -0.183 62.917 63.100 -0.001 0.000 0.768 37 P CB 0.335 32.037 31.700 0.003 0.000 0.842 38 R N 3.314 123.825 120.500 0.017 0.000 2.229 38 R HA 0.506 4.845 4.340 -0.001 0.000 0.332 38 R C 0.346 176.668 176.300 0.037 0.000 0.989 38 R CA -0.616 55.498 56.100 0.024 0.000 0.842 38 R CB -0.377 29.938 30.300 0.025 0.000 1.119 38 R HN 0.528 nan 8.270 nan 0.000 0.456 39 I N 0.459 121.052 120.570 0.040 0.000 3.502 39 I HA 0.374 4.543 4.170 -0.001 0.000 0.302 39 I C 0.185 176.365 176.117 0.104 0.000 1.170 39 I CA -1.130 60.210 61.300 0.068 0.000 0.953 39 I CB 0.990 39.023 38.000 0.055 0.000 1.475 39 I HN 0.708 nan 8.210 nan 0.000 0.657 40 Y N 1.404 121.706 120.300 0.004 0.000 2.454 40 Y HA 0.539 5.089 4.550 -0.001 0.000 0.345 40 Y C -0.289 175.613 175.900 0.004 0.000 0.970 40 Y CA 0.327 58.429 58.100 0.004 0.000 1.204 40 Y CB -0.214 38.247 38.460 0.003 0.000 1.122 40 Y HN 0.760 nan 8.280 nan 0.000 0.514 48 K N 1.744 122.130 120.400 -0.023 0.000 2.511 48 K HA 0.443 4.763 4.320 -0.001 0.000 0.280 48 K C -0.466 176.134 176.600 0.000 0.000 1.008 48 K CA 0.917 57.195 56.287 -0.015 0.000 1.050 48 K CB -0.265 32.221 32.500 -0.023 0.000 0.889 48 K HN 0.623 nan 8.250 nan 0.000 0.484 49 D N 2.312 122.713 120.400 0.001 0.000 2.499 49 D HA 0.286 4.925 4.640 -0.001 0.000 0.225 49 D C 0.924 177.228 176.300 0.007 0.000 1.124 49 D CA 0.128 54.131 54.000 0.005 0.000 0.938 49 D CB 0.533 41.335 40.800 0.003 0.000 1.014 49 D HN 0.778 nan 8.370 nan 0.000 0.517 50 G N 1.618 110.424 108.800 0.011 0.000 2.771 50 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.242 50 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.242 50 G C 0.473 175.381 174.900 0.014 0.000 1.233 50 G CA -0.527 44.581 45.100 0.014 0.000 0.858 50 G HN 0.343 nan 8.290 nan 0.000 0.591 51 E N -0.183 120.031 120.200 0.023 0.000 2.459 51 E HA 0.262 4.611 4.350 -0.001 0.000 0.264 51 E C 0.506 177.121 176.600 0.025 0.000 1.055 51 E CA 0.237 56.658 56.400 0.036 0.000 0.957 51 E CB 0.206 29.936 29.700 0.051 0.000 0.952 51 E HN 0.555 nan 8.360 nan 0.000 0.448 52 A N 2.399 125.244 122.820 0.041 0.000 2.425 52 A HA 0.281 4.600 4.320 -0.001 0.000 0.249 52 A C -0.314 177.239 177.584 -0.052 0.000 1.084 52 A CA -0.490 51.514 52.037 -0.054 0.000 0.781 52 A CB 0.216 19.182 19.000 -0.056 0.000 1.019 52 A HN 0.467 nan 8.150 nan 0.000 0.490 53 L N 1.897 122.985 121.223 -0.224 0.000 2.325 53 L HA 0.784 5.123 4.340 -0.001 0.000 0.278 53 L C -1.387 175.244 176.870 -0.398 0.000 1.023 53 L CA -0.241 54.519 54.840 -0.134 0.000 0.811 53 L CB 1.020 43.030 42.059 -0.082 0.000 1.249 53 L HN 0.518 nan 8.230 nan 0.000 0.431 54 F N 5.639 125.587 119.950 -0.003 0.000 2.500 54 F HA 0.525 5.051 4.527 -0.001 0.000 0.349 54 F C -0.666 175.119 175.800 -0.025 0.000 1.127 54 F CA -0.423 57.572 58.000 -0.008 0.000 0.998 54 F CB 1.250 40.244 39.000 -0.010 0.000 1.237 54 F HN 0.185 nan 8.300 nan 0.000 0.439 55 L N 3.560 124.824 121.223 0.067 0.000 2.322 55 L HA 0.600 4.939 4.340 -0.001 0.000 0.281 55 L C -0.042 176.806 176.870 -0.037 0.000 1.014 55 L CA -0.991 53.855 54.840 0.010 0.000 0.815 55 L CB 2.006 44.053 42.059 -0.020 0.000 1.247 55 L HN 0.475 nan 8.230 nan 0.000 0.421 56 R N 1.748 122.205 120.500 -0.072 0.000 2.357 56 R HA 0.542 4.881 4.340 -0.001 0.000 0.296 56 R C -1.375 174.769 176.300 -0.260 0.000 1.052 56 R CA 0.013 56.019 56.100 -0.156 0.000 0.988 56 R CB 0.771 31.003 30.300 -0.114 0.000 1.025 56 R HN 0.667 nan 8.270 nan 0.000 0.469 57 C N 3.746 122.731 119.300 -0.525 0.000 2.626 57 C HA 0.578 5.038 4.460 -0.001 0.000 0.310 57 C C -1.214 173.411 174.990 -0.608 0.000 1.191 57 C CA -1.172 57.477 59.018 -0.615 0.000 1.517 57 C CB 1.831 29.041 27.740 -0.884 0.000 2.102 57 C HN 0.854 nan 8.230 nan 0.000 0.479 58 N N 2.180 120.750 118.700 -0.217 0.000 2.354 58 N HA 0.616 5.355 4.740 -0.001 0.000 0.287 58 N C -1.299 174.326 175.510 0.192 0.000 1.016 58 N CA -0.195 52.840 53.050 -0.026 0.000 0.871 58 N CB 2.433 41.005 38.487 0.140 0.000 1.299 58 N HN 0.761 nan 8.380 nan 0.000 0.482 59 I N 1.444 122.150 120.570 0.227 0.000 2.465 59 I HA 0.510 4.679 4.170 -0.001 0.000 0.291 59 I C -1.309 174.971 176.117 0.273 0.000 1.014 59 I CA -0.702 60.801 61.300 0.339 0.000 1.093 59 I CB 1.244 39.443 38.000 0.332 0.000 1.267 59 I HN 0.396 nan 8.210 nan 0.000 0.431 60 W N 6.490 127.810 121.300 0.034 0.000 2.758 60 W HA 0.728 5.387 4.660 -0.001 0.000 0.355 60 W C 0.619 177.147 176.519 0.015 0.000 1.223 60 W CA -0.467 56.887 57.345 0.016 0.000 1.182 60 W CB 0.205 29.675 29.460 0.015 0.000 1.464 60 W HN 0.575 nan 8.180 nan 0.000 0.630 61 R N -0.231 120.441 120.500 0.287 0.000 3.794 61 R HA -0.286 4.053 4.340 -0.001 0.000 0.485 61 R C 1.427 177.789 176.300 0.104 0.000 0.241 61 R CA 1.534 57.738 56.100 0.173 0.000 1.522 61 R CB -1.075 29.321 30.300 0.160 0.000 0.988 61 R HN 0.515 nan 8.270 nan 0.000 0.570 62 E N 0.351 120.603 120.200 0.087 0.000 2.049 62 E HA -0.260 4.089 4.350 -0.001 0.000 0.198 62 E C 2.091 178.718 176.600 0.046 0.000 1.007 62 E CA 1.987 58.423 56.400 0.059 0.000 0.809 62 E CB -0.475 29.256 29.700 0.052 0.000 0.749 62 E HN 0.592 nan 8.360 nan 0.000 0.450 63 A N 1.678 124.533 122.820 0.059 0.000 1.948 63 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 63 A C 2.468 180.074 177.584 0.037 0.000 1.177 63 A CA 2.521 54.588 52.037 0.050 0.000 0.636 63 A CB -0.688 18.356 19.000 0.072 0.000 0.815 63 A HN 0.304 nan 8.150 nan 0.000 0.449 64 A N -0.131 122.720 122.820 0.052 0.000 1.877 64 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 64 A C 1.916 179.477 177.584 -0.038 0.000 1.186 64 A CA 1.660 53.704 52.037 0.012 0.000 0.620 64 A CB -0.622 18.374 19.000 -0.007 0.000 0.822 64 A HN 0.663 nan 8.150 nan 0.000 0.443 65 E N 0.124 120.307 120.200 -0.028 0.000 2.049 65 E HA -0.249 4.100 4.350 -0.001 0.000 0.198 65 E C 1.895 178.476 176.600 -0.031 0.000 1.007 65 E CA 1.597 57.978 56.400 -0.032 0.000 0.809 65 E CB -0.459 29.243 29.700 0.004 0.000 0.749 65 E HN 0.789 nan 8.360 nan 0.000 0.450 66 N N 0.555 119.243 118.700 -0.019 0.000 2.069 66 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 66 N C 2.010 177.490 175.510 -0.050 0.000 1.031 66 N CA 1.181 54.217 53.050 -0.025 0.000 0.852 66 N CB -0.104 38.374 38.487 -0.014 0.000 1.018 66 N HN -0.075 nan 8.380 nan 0.000 0.423 67 V N 1.586 121.458 119.914 -0.069 0.000 2.252 67 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 67 V C 2.457 178.474 176.094 -0.130 0.000 1.056 67 V CA 2.093 64.317 62.300 -0.127 0.000 1.022 67 V CB -1.029 30.682 31.823 -0.186 0.000 0.641 67 V HN 0.392 nan 8.190 nan 0.000 0.445 68 A N -0.680 122.076 122.820 -0.107 0.000 1.908 68 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 68 A C 2.304 179.848 177.584 -0.068 0.000 1.181 68 A CA 2.237 54.218 52.037 -0.093 0.000 0.627 68 A CB -0.558 18.388 19.000 -0.089 0.000 0.818 68 A HN 0.661 nan 8.150 nan 0.000 0.445 69 E N -0.562 119.606 120.200 -0.054 0.000 2.106 69 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 69 E C 2.022 178.597 176.600 -0.042 0.000 0.984 69 E CA 1.287 57.664 56.400 -0.038 0.000 0.806 69 E CB 0.023 29.709 29.700 -0.024 0.000 0.750 69 E HN 0.597 nan 8.360 nan 0.000 0.458 70 S N 0.240 115.907 115.700 -0.054 0.000 2.371 70 S HA 0.133 4.602 4.470 -0.001 0.000 0.219 70 S C 0.890 175.452 174.600 -0.063 0.000 1.040 70 S CA 0.064 58.233 58.200 -0.053 0.000 0.958 70 S CB 0.117 63.285 63.200 -0.054 0.000 0.860 70 S HN 0.125 nan 8.310 nan 0.000 0.487 71 L N 1.967 123.134 121.223 -0.092 0.000 2.421 71 L HA 0.477 4.816 4.340 -0.001 0.000 0.263 71 L C 0.578 177.397 176.870 -0.084 0.000 1.122 71 L CA -0.419 54.360 54.840 -0.102 0.000 0.804 71 L CB 1.089 43.048 42.059 -0.165 0.000 1.150 71 L HN 0.281 nan 8.230 nan 0.000 0.457 72 T N -1.407 113.108 114.554 -0.065 0.000 2.838 72 T HA 0.493 4.843 4.350 -0.001 0.000 0.292 72 T C -0.374 174.306 174.700 -0.033 0.000 1.113 72 T CA -1.140 60.934 62.100 -0.044 0.000 1.008 72 T CB 1.600 70.452 68.868 -0.027 0.000 1.259 72 T HN 0.687 nan 8.240 nan 0.000 0.520 73 R N 0.024 120.515 120.500 -0.015 0.000 2.811 73 R HA 0.479 4.819 4.340 -0.001 0.000 0.265 73 R C 1.365 177.667 176.300 0.003 0.000 1.026 73 R CA 0.955 57.056 56.100 0.002 0.000 1.142 73 R CB -0.753 29.554 30.300 0.012 0.000 1.027 73 R HN 1.708 nan 8.270 nan 0.000 0.465 74 G N 0.459 109.268 108.800 0.014 0.000 2.267 74 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.257 74 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.257 74 G C 0.318 175.224 174.900 0.010 0.000 0.998 74 G CA 0.141 45.248 45.100 0.013 0.000 0.620 74 G HN 1.102 nan 8.290 nan 0.000 0.529 75 A N 0.534 123.355 122.820 0.001 0.000 2.488 75 A HA 0.597 4.916 4.320 -0.001 0.000 0.249 75 A C 0.774 178.362 177.584 0.007 0.000 1.083 75 A CA 0.624 52.659 52.037 -0.004 0.000 0.768 75 A CB 0.193 19.174 19.000 -0.032 0.000 1.017 75 A HN 0.710 nan 8.150 nan 0.000 0.496 76 R N 2.449 122.964 120.500 0.025 0.000 2.216 76 R HA 0.447 4.786 4.340 -0.001 0.000 0.332 76 R C -0.438 175.871 176.300 0.016 0.000 1.056 76 R CA -0.164 55.959 56.100 0.038 0.000 0.901 76 R CB 0.186 30.538 30.300 0.086 0.000 1.039 76 R HN 0.688 nan 8.270 nan 0.000 0.456 77 V N 2.180 122.102 119.914 0.013 0.000 3.113 77 V HA 0.671 4.790 4.120 -0.001 0.000 0.316 77 V C -0.188 175.916 176.094 0.018 0.000 1.125 77 V CA -1.096 61.207 62.300 0.004 0.000 1.026 77 V CB 2.154 33.973 31.823 -0.006 0.000 1.080 77 V HN 0.630 nan 8.190 nan 0.000 0.444 78 I N 1.233 121.813 120.570 0.017 0.000 2.468 78 I HA 0.561 4.730 4.170 -0.001 0.000 0.284 78 I C -1.177 174.964 176.117 0.040 0.000 1.038 78 I CA -0.631 60.682 61.300 0.021 0.000 1.083 78 I CB 2.015 40.018 38.000 0.004 0.000 1.223 78 I HN 0.406 nan 8.210 nan 0.000 0.443 79 V N 4.363 124.310 119.914 0.056 0.000 2.487 79 V HA 0.563 4.682 4.120 -0.001 0.000 0.298 79 V C 0.079 176.207 176.094 0.056 0.000 1.028 79 V CA -0.492 61.858 62.300 0.083 0.000 0.860 79 V CB 2.092 33.999 31.823 0.140 0.000 0.991 79 V HN 0.825 nan 8.190 nan 0.000 0.427 80 T N 1.139 115.725 114.554 0.053 0.000 2.856 80 T HA 0.955 5.304 4.350 -0.001 0.000 0.283 80 T C 0.026 174.748 174.700 0.037 0.000 1.008 80 T CA -0.026 62.095 62.100 0.035 0.000 0.997 80 T CB 2.070 70.952 68.868 0.024 0.000 0.992 80 T HN 1.268 nan 8.240 nan 0.000 0.454 81 G N 1.872 110.685 108.800 0.023 0.000 2.435 81 G HA2 0.578 4.537 3.960 -0.001 0.000 0.296 81 G HA3 0.578 4.537 3.960 -0.001 0.000 0.296 81 G C -1.927 172.976 174.900 0.005 0.000 1.240 81 G CA -1.171 43.939 45.100 0.017 0.000 0.872 81 G HN 0.816 nan 8.290 nan 0.000 0.480 82 R N -0.784 119.716 120.500 -0.001 0.000 2.803 82 R HA 0.743 5.083 4.340 -0.001 0.000 0.276 82 R C -0.477 175.818 176.300 -0.009 0.000 0.978 82 R CA -0.710 55.386 56.100 -0.007 0.000 0.939 82 R CB 1.670 31.962 30.300 -0.013 0.000 1.179 82 R HN 0.391 nan 8.270 nan 0.000 0.472 83 L N 2.092 123.310 121.223 -0.009 0.000 2.349 83 L HA 0.407 4.747 4.340 -0.001 0.000 0.275 83 L C 0.090 176.954 176.870 -0.010 0.000 1.115 83 L CA -0.020 54.814 54.840 -0.010 0.000 0.820 83 L CB 0.675 42.729 42.059 -0.008 0.000 1.135 83 L HN 0.425 nan 8.230 nan 0.000 0.445 84 K N 3.198 123.592 120.400 -0.011 0.000 2.426 84 K HA 0.411 4.730 4.320 -0.001 0.000 0.251 84 K C -1.239 175.357 176.600 -0.008 0.000 0.941 84 K CA -0.855 55.427 56.287 -0.007 0.000 0.808 84 K CB 2.803 35.300 32.500 -0.004 0.000 1.265 84 K HN 0.500 nan 8.250 nan 0.000 0.432 85 Q N 2.011 121.809 119.800 -0.003 0.000 2.290 85 Q HA 0.290 4.629 4.340 -0.001 0.000 0.259 85 Q C -0.757 175.243 176.000 0.001 0.000 0.941 85 Q CA -0.842 54.959 55.803 -0.004 0.000 0.912 85 Q CB 1.207 29.948 28.738 0.004 0.000 1.244 85 Q HN 0.110 nan 8.270 nan 0.000 0.441 86 R N 0.765 121.258 120.500 -0.011 0.000 2.540 86 R HA 0.354 4.693 4.340 -0.001 0.000 0.287 86 R C -0.553 175.751 176.300 0.006 0.000 0.980 86 R CA -0.595 55.504 56.100 -0.002 0.000 0.966 86 R CB 1.520 31.812 30.300 -0.013 0.000 1.106 86 R HN 0.736 nan 8.270 nan 0.000 0.480 87 S N 2.411 118.134 115.700 0.038 0.000 2.549 87 S HA 0.261 4.730 4.470 -0.001 0.000 0.279 87 S C 0.560 175.252 174.600 0.153 0.000 1.321 87 S CA -0.548 57.702 58.200 0.083 0.000 1.054 87 S CB 0.678 63.922 63.200 0.073 0.000 0.899 87 S HN 0.567 nan 8.310 nan 0.000 0.497 88 F N 2.356 122.310 119.950 0.006 0.000 2.678 88 F HA 0.493 5.019 4.527 -0.001 0.000 0.166 88 F C 1.459 177.262 175.800 0.004 0.000 1.247 88 F CA 0.361 58.363 58.000 0.004 0.000 0.970 88 F CB -0.574 38.428 39.000 0.003 0.000 1.771 88 F HN 0.880 nan 8.300 nan 0.000 0.596 98 V N -0.016 119.819 119.914 -0.132 0.000 3.130 98 V HA 0.801 4.920 4.120 -0.001 0.000 0.310 98 V C -1.083 174.973 176.094 -0.063 0.000 1.158 98 V CA -0.788 61.435 62.300 -0.128 0.000 1.029 98 V CB 2.298 34.002 31.823 -0.199 0.000 1.057 98 V HN 1.032 nan 8.190 nan 0.000 0.436 99 V N 3.876 123.760 119.914 -0.050 0.000 2.394 99 V HA 0.583 4.702 4.120 -0.001 0.000 0.282 99 V C -0.160 175.910 176.094 -0.039 0.000 1.031 99 V CA -0.378 61.903 62.300 -0.032 0.000 0.881 99 V CB 1.291 33.103 31.823 -0.017 0.000 0.982 99 V HN 0.947 nan 8.190 nan 0.000 0.451 100 E N 2.698 122.876 120.200 -0.037 0.000 2.378 100 E HA 0.656 5.005 4.350 -0.001 0.000 0.265 100 E C -1.567 175.009 176.600 -0.040 0.000 0.932 100 E CA -0.951 55.420 56.400 -0.047 0.000 0.795 100 E CB 2.801 32.472 29.700 -0.047 0.000 1.296 100 E HN 0.383 nan 8.360 nan 0.000 0.438 101 V N 1.929 121.806 119.914 -0.061 0.000 2.394 101 V HA 0.127 4.246 4.120 -0.001 0.000 0.282 101 V C -0.115 175.964 176.094 -0.025 0.000 1.031 101 V CA -0.625 61.647 62.300 -0.046 0.000 0.881 101 V CB 1.299 33.088 31.823 -0.057 0.000 0.982 101 V HN 0.546 nan 8.190 nan 0.000 0.451 102 E N 3.741 123.943 120.200 0.003 0.000 1.856 102 E HA 0.181 4.530 4.350 -0.001 0.000 0.263 102 E C -0.247 176.379 176.600 0.042 0.000 1.137 102 E CA -0.199 56.220 56.400 0.032 0.000 1.007 102 E CB 1.169 30.870 29.700 0.000 0.000 1.117 102 E HN 0.479 nan 8.360 nan 0.000 0.438 103 V N 2.915 122.873 119.914 0.073 0.000 2.644 103 V HA -0.162 3.957 4.120 -0.001 0.000 0.305 103 V C 1.409 177.557 176.094 0.090 0.000 1.053 103 V CA 0.909 63.269 62.300 0.101 0.000 1.186 103 V CB 0.612 32.548 31.823 0.190 0.000 0.895 103 V HN 0.560 nan 8.190 nan 0.000 0.490 104 D N 2.458 122.897 120.400 0.066 0.000 2.525 104 D HA 0.089 4.729 4.640 -0.001 0.000 0.248 104 D C 0.483 176.814 176.300 0.051 0.000 1.000 104 D CA 0.526 54.553 54.000 0.045 0.000 0.923 104 D CB 0.597 41.411 40.800 0.024 0.000 1.101 104 D HN 0.618 nan 8.370 nan 0.000 0.493 105 E N 0.088 120.321 120.200 0.055 0.000 2.340 105 E HA 0.441 4.791 4.350 -0.001 0.000 0.273 105 E C -1.073 175.563 176.600 0.060 0.000 0.891 105 E CA -0.721 55.708 56.400 0.048 0.000 0.757 105 E CB 2.829 32.547 29.700 0.030 0.000 1.231 105 E HN 0.212 nan 8.360 nan 0.000 0.439 106 I N -0.204 120.394 120.570 0.047 0.000 3.006 106 I HA 0.754 4.924 4.170 -0.001 0.000 0.306 106 I C -1.243 174.876 176.117 0.003 0.000 1.250 106 I CA -0.403 60.920 61.300 0.039 0.000 0.996 106 I CB 2.310 40.343 38.000 0.054 0.000 1.261 106 I HN 0.619 nan 8.210 nan 0.000 0.442 107 G N 4.523 113.318 108.800 -0.008 0.000 2.579 107 G HA2 0.504 4.463 3.960 -0.001 0.000 0.292 107 G HA3 0.504 4.463 3.960 -0.001 0.000 0.292 107 G C -3.434 171.451 174.900 -0.024 0.000 1.484 107 G CA -0.764 44.323 45.100 -0.021 0.000 0.813 107 G HN 0.295 nan 8.290 nan 0.000 0.515 108 P HA 0.347 nan 4.420 nan 0.000 0.287 108 P C 0.063 177.351 177.300 -0.021 0.000 1.294 108 P CA -0.284 62.801 63.100 -0.025 0.000 0.776 108 P CB 1.636 33.320 31.700 -0.026 0.000 0.889 109 S N 3.712 119.401 115.700 -0.020 0.000 2.481 109 S HA 0.105 4.574 4.470 -0.001 0.000 0.282 109 S C 0.794 175.367 174.600 -0.046 0.000 1.243 109 S CA -0.411 57.766 58.200 -0.038 0.000 1.078 109 S CB -0.618 62.556 63.200 -0.043 0.000 0.916 109 S HN 0.295 nan 8.310 nan 0.000 0.495 110 L N 5.373 126.563 121.223 -0.056 0.000 2.718 110 L HA 0.243 4.582 4.340 -0.001 0.000 0.242 110 L C 2.281 179.087 176.870 -0.107 0.000 1.203 110 L CA -0.043 54.764 54.840 -0.054 0.000 1.011 110 L CB -0.518 41.517 42.059 -0.041 0.000 1.250 110 L HN 0.699 nan 8.230 nan 0.000 0.437 111 R N 0.095 120.477 120.500 -0.196 0.000 2.115 111 R HA -0.107 4.233 4.340 -0.001 0.000 0.226 111 R C 0.810 176.797 176.300 -0.521 0.000 1.100 111 R CA 1.472 57.323 56.100 -0.415 0.000 0.980 111 R CB 0.168 30.099 30.300 -0.614 0.000 0.875 111 R HN 0.417 nan 8.270 nan 0.000 0.445 112 Y N -1.684 118.612 120.300 -0.007 0.000 2.717 112 Y HA 0.484 5.034 4.550 -0.001 0.000 0.250 112 Y C 0.001 175.897 175.900 -0.008 0.000 1.149 112 Y CA -0.521 57.574 58.100 -0.007 0.000 1.211 112 Y CB 1.461 39.916 38.460 -0.008 0.000 1.289 112 Y HN 0.107 nan 8.280 nan 0.000 0.552 113 A N 0.130 123.004 122.820 0.090 0.000 2.568 113 A HA 0.818 5.138 4.320 -0.001 0.000 0.291 113 A C -0.514 177.083 177.584 0.022 0.000 1.159 113 A CA -0.294 51.776 52.037 0.056 0.000 0.679 113 A CB 1.083 20.113 19.000 0.051 0.000 1.285 113 A HN 0.013 nan 8.150 nan 0.000 0.428 114 T N -2.473 112.091 114.554 0.015 0.000 2.907 114 T HA 0.930 5.280 4.350 -0.001 0.000 0.290 114 T C -0.413 174.287 174.700 0.001 0.000 1.066 114 T CA -0.089 62.013 62.100 0.004 0.000 1.012 114 T CB 1.691 70.562 68.868 0.005 0.000 1.184 114 T HN 2.401 nan 8.240 nan 0.000 0.522 115 A N -0.162 122.656 122.820 -0.004 0.000 2.594 115 A HA 0.879 5.198 4.320 -0.001 0.000 0.295 115 A C -0.572 177.008 177.584 -0.006 0.000 1.071 115 A CA -0.745 51.288 52.037 -0.006 0.000 0.685 115 A CB 0.947 19.941 19.000 -0.010 0.000 1.285 115 A HN 1.480 nan 8.150 nan 0.000 0.405 116 K N 1.010 121.406 120.400 -0.007 0.000 2.354 116 K HA 0.624 4.944 4.320 -0.001 0.000 0.257 116 K C -0.626 175.970 176.600 -0.007 0.000 1.062 116 K CA -0.405 55.879 56.287 -0.006 0.000 0.971 116 K CB 0.649 33.146 32.500 -0.005 0.000 1.305 116 K HN 1.155 nan 8.250 nan 0.000 0.449 117 V N 2.850 122.760 119.914 -0.007 0.000 2.461 117 V HA 0.266 4.386 4.120 -0.001 0.000 0.275 117 V C -0.150 175.940 176.094 -0.005 0.000 1.047 117 V CA -1.042 61.254 62.300 -0.008 0.000 0.955 117 V CB 1.141 32.960 31.823 -0.008 0.000 0.988 117 V HN 0.848 nan 8.190 nan 0.000 0.471 118 N N 4.565 123.261 118.700 -0.005 0.000 2.800 118 N HA 0.296 5.035 4.740 -0.001 0.000 0.240 118 N C -0.177 175.332 175.510 -0.002 0.000 1.096 118 N CA -0.411 52.637 53.050 -0.003 0.000 0.877 118 N CB 1.202 39.687 38.487 -0.004 0.000 1.138 118 N HN 0.617 nan 8.380 nan 0.000 0.509 119 K N 0.673 121.073 120.400 -0.001 0.000 2.286 119 K HA 0.411 4.730 4.320 -0.001 0.000 0.256 119 K C 0.257 176.859 176.600 0.003 0.000 0.999 119 K CA -0.003 56.285 56.287 0.001 0.000 0.908 119 K CB 0.624 33.125 32.500 0.001 0.000 0.981 119 K HN 0.438 nan 8.250 nan 0.000 0.500 120 A N 0.000 122.823 122.820 0.005 0.000 2.254 120 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 120 A CA 0.000 52.041 52.037 0.007 0.000 0.836 120 A CB 0.000 19.006 19.000 0.010 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486