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 3lo3_1_b DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.020 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 N N -0.060 118.654 118.700 0.024 0.000 2.453 0 N HA 0.663 5.403 4.740 0.000 0.000 0.290 0 N C -0.955 174.576 175.510 0.034 0.000 1.250 0 N CA -0.829 52.236 53.050 0.025 0.000 0.815 0 N CB 1.912 40.410 38.487 0.019 0.000 1.381 0 N HN 0.718 nan 8.380 nan 0.000 0.510 1 A N 1.037 123.878 122.820 0.035 0.000 2.923 1 A HA 0.314 4.634 4.320 0.000 0.000 0.306 1 A C -0.001 177.612 177.584 0.048 0.000 1.542 1 A CA -0.497 51.569 52.037 0.048 0.000 1.225 1 A CB -1.303 17.723 19.000 0.043 0.000 1.147 1 A HN 0.617 nan 8.150 nan 0.000 0.542 2 T N 1.980 116.565 114.554 0.052 0.000 2.934 2 T HA 0.400 4.750 4.350 0.000 0.000 0.306 2 T C 0.610 175.296 174.700 -0.022 0.000 1.042 2 T CA 0.903 62.988 62.100 -0.025 0.000 1.145 2 T CB 0.784 69.639 68.868 -0.022 0.000 0.982 2 T HN 0.870 nan 8.240 nan 0.000 0.544 3 A N 3.013 125.744 122.820 -0.148 0.000 2.354 3 A HA 0.829 5.149 4.320 0.000 0.000 0.321 3 A C -1.405 176.051 177.584 -0.213 0.000 1.125 3 A CA -0.824 51.198 52.037 -0.024 0.000 0.799 3 A CB 1.076 20.094 19.000 0.030 0.000 1.293 3 A HN 0.829 nan 8.150 nan 0.000 0.452 4 Y N -0.370 120.020 120.300 0.149 0.000 2.504 4 Y HA 0.536 5.086 4.550 -0.000 0.000 0.344 4 Y C -0.325 175.662 175.900 0.146 0.000 1.023 4 Y CA -0.596 57.607 58.100 0.171 0.000 1.020 4 Y CB 2.074 40.588 38.460 0.090 0.000 1.282 4 Y HN 0.486 nan 8.280 nan 0.000 0.454 5 I N 4.621 125.393 120.570 0.337 0.000 2.362 5 I HA 0.400 4.570 4.170 0.000 0.000 0.289 5 I C -0.667 175.551 176.117 0.168 0.000 0.994 5 I CA -0.558 60.894 61.300 0.253 0.000 1.158 5 I CB 1.270 39.477 38.000 0.346 0.000 1.315 5 I HN 0.479 nan 8.210 nan 0.000 0.451 6 I N 6.689 127.313 120.570 0.089 0.000 2.353 6 I HA 0.346 4.516 4.170 0.000 0.000 0.293 6 I C -0.202 175.840 176.117 -0.125 0.000 0.992 6 I CA -0.705 60.599 61.300 0.006 0.000 1.268 6 I CB 1.845 39.853 38.000 0.013 0.000 1.387 6 I HN 0.216 nan 8.210 nan 0.000 0.478 7 V N 4.644 124.436 119.914 -0.203 0.000 2.547 7 V HA 0.703 4.823 4.120 0.000 0.000 0.299 7 V C 0.403 176.405 176.094 -0.154 0.000 1.040 7 V CA -0.557 61.501 62.300 -0.403 0.000 0.913 7 V CB 1.740 33.247 31.823 -0.527 0.000 0.992 7 V HN 0.908 nan 8.190 nan 0.000 0.449 8 G N 5.036 113.738 108.800 -0.163 0.000 2.702 8 G HA2 0.679 4.639 3.960 0.000 0.000 0.295 8 G HA3 0.679 4.639 3.960 0.000 0.000 0.295 8 G C -1.152 173.471 174.900 -0.462 0.000 1.446 8 G CA -0.362 44.735 45.100 -0.005 0.000 0.983 8 G HN 0.590 nan 8.290 nan 0.000 0.520 9 L N -0.200 120.886 121.223 -0.229 0.000 2.350 9 L HA 0.934 5.274 4.340 0.000 0.000 0.260 9 L C -0.873 175.992 176.870 -0.008 0.000 1.015 9 L CA -1.078 53.612 54.840 -0.250 0.000 0.821 9 L CB 1.032 43.036 42.059 -0.090 0.000 1.370 9 L HN 0.278 nan 8.230 nan 0.000 0.416 10 T N 1.642 116.229 114.554 0.054 0.000 2.937 10 T HA 0.559 4.909 4.350 0.000 0.000 0.297 10 T C -2.748 171.988 174.700 0.061 0.000 0.991 10 T CA -0.788 61.382 62.100 0.117 0.000 0.990 10 T CB 2.002 70.986 68.868 0.194 0.000 0.991 10 T HN 0.493 nan 8.240 nan 0.000 0.440 11 P HA 0.332 nan 4.420 nan 0.000 0.271 11 P C 0.218 177.534 177.300 0.027 0.000 1.226 11 P CA -0.308 62.814 63.100 0.036 0.000 0.765 11 P CB 1.143 32.867 31.700 0.040 0.000 0.835 12 K N 1.380 121.790 120.400 0.018 0.000 2.530 12 K HA 0.085 4.405 4.320 0.000 0.000 0.218 12 K C 0.434 177.042 176.600 0.013 0.000 1.064 12 K CA 0.146 56.440 56.287 0.012 0.000 1.084 12 K CB -0.102 32.400 32.500 0.003 0.000 1.392 12 K HN 0.411 nan 8.250 nan 0.000 0.465 13 D N 0.391 120.797 120.400 0.010 0.000 2.359 13 D HA 0.192 4.832 4.640 0.000 0.000 0.230 13 D C 0.349 176.662 176.300 0.022 0.000 1.118 13 D CA -0.117 53.891 54.000 0.013 0.000 0.844 13 D CB 1.694 42.499 40.800 0.008 0.000 1.059 13 D HN 0.360 nan 8.370 nan 0.000 0.493 14 A N 4.255 127.090 122.820 0.026 0.000 1.978 14 A HA -0.192 4.128 4.320 0.000 0.000 0.220 14 A C 1.880 179.487 177.584 0.038 0.000 1.170 14 A CA 1.541 53.598 52.037 0.034 0.000 0.636 14 A CB -0.351 18.667 19.000 0.030 0.000 0.810 14 A HN 0.758 nan 8.150 nan 0.000 0.448 15 E N -0.171 120.047 120.200 0.030 0.000 2.007 15 E HA -0.228 4.122 4.350 0.000 0.000 0.194 15 E C 1.974 178.598 176.600 0.040 0.000 0.999 15 E CA 1.540 57.958 56.400 0.030 0.000 0.811 15 E CB -0.139 29.574 29.700 0.021 0.000 0.762 15 E HN 0.524 nan 8.360 nan 0.000 0.450 16 K N 0.550 120.971 120.400 0.035 0.000 2.103 16 K HA -0.088 4.232 4.320 0.000 0.000 0.207 16 K C 2.155 178.803 176.600 0.081 0.000 1.048 16 K CA 0.827 57.140 56.287 0.044 0.000 0.930 16 K CB -0.184 32.328 32.500 0.020 0.000 0.716 16 K HN 0.206 nan 8.250 nan 0.000 0.444 17 L N 1.146 122.414 121.223 0.074 0.000 2.079 17 L HA -0.268 4.072 4.340 0.000 0.000 0.210 17 L C 2.468 179.439 176.870 0.168 0.000 1.081 17 L CA 1.764 56.674 54.840 0.117 0.000 0.752 17 L CB -0.374 41.733 42.059 0.080 0.000 0.896 17 L HN 0.442 nan 8.230 nan 0.000 0.433 18 Q N -0.584 119.281 119.800 0.109 0.000 2.083 18 Q HA -0.234 4.106 4.340 0.000 0.000 0.198 18 Q C 2.021 178.074 176.000 0.087 0.000 0.969 18 Q CA 1.381 57.238 55.803 0.090 0.000 0.838 18 Q CB -0.001 28.772 28.738 0.058 0.000 0.900 18 Q HN 0.601 nan 8.270 nan 0.000 0.436 19 Q N -0.555 119.297 119.800 0.086 0.000 2.084 19 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 19 Q C 1.908 177.963 176.000 0.091 0.000 0.978 19 Q CA 1.676 57.521 55.803 0.070 0.000 0.844 19 Q CB -0.371 28.402 28.738 0.058 0.000 0.898 19 Q HN 0.465 nan 8.270 nan 0.000 0.426 20 Y N 1.171 121.481 120.300 0.016 0.000 2.070 20 Y HA -0.197 4.353 4.550 0.000 0.000 0.280 20 Y C 2.310 178.248 175.900 0.062 0.000 1.148 20 Y CA 1.910 60.025 58.100 0.024 0.000 1.125 20 Y CB -0.887 37.594 38.460 0.035 0.000 0.975 20 Y HN 0.050 nan 8.280 nan 0.000 0.492 21 G N -0.051 108.761 108.800 0.021 0.000 2.491 21 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 21 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 21 G C 1.744 176.588 174.900 -0.095 0.000 1.180 21 G CA 1.208 46.270 45.100 -0.063 0.000 0.774 21 G HN 0.662 nan 8.290 nan 0.000 0.562 22 A N -0.313 122.486 122.820 -0.035 0.000 2.216 22 A HA 0.179 4.499 4.320 0.000 0.000 0.214 22 A C 2.298 179.856 177.584 -0.044 0.000 1.160 22 A CA 1.654 53.675 52.037 -0.026 0.000 0.725 22 A CB -0.244 18.755 19.000 -0.002 0.000 0.784 22 A HN 0.299 nan 8.150 nan 0.000 0.472 23 R N -0.533 119.912 120.500 -0.092 0.000 2.128 23 R HA 0.015 4.355 4.340 0.000 0.000 0.211 23 R C 2.046 178.305 176.300 -0.067 0.000 1.067 23 R CA 1.431 57.482 56.100 -0.081 0.000 1.010 23 R CB -0.512 29.734 30.300 -0.090 0.000 0.922 23 R HN 0.423 nan 8.270 nan 0.000 0.457 24 V N -1.419 118.407 119.914 -0.146 0.000 2.237 24 V HA -0.108 4.012 4.120 0.000 0.000 0.245 24 V C 2.159 178.321 176.094 0.112 0.000 1.046 24 V CA 1.652 63.964 62.300 0.019 0.000 1.007 24 V CB -1.527 30.271 31.823 -0.042 0.000 0.638 24 V HN 0.247 nan 8.190 nan 0.000 0.445 25 A N 1.894 124.736 122.820 0.036 0.000 1.906 25 A HA -0.365 3.955 4.320 0.000 0.000 0.222 25 A C 2.652 180.271 177.584 0.059 0.000 1.282 25 A CA 4.126 56.180 52.037 0.029 0.000 0.675 25 A CB -1.628 17.372 19.000 0.001 0.000 0.838 25 A HN 1.223 nan 8.150 nan 0.000 0.469 26 S N -2.325 113.413 115.700 0.063 0.000 2.419 26 S HA -0.152 4.318 4.470 0.000 0.000 0.235 26 S C 1.777 176.461 174.600 0.140 0.000 1.019 26 S CA 2.081 60.325 58.200 0.074 0.000 0.982 26 S CB -1.008 62.225 63.200 0.055 0.000 0.789 26 S HN 0.560 nan 8.310 nan 0.000 0.490 27 T N 1.056 115.742 114.554 0.220 0.000 3.023 27 T HA 0.215 4.565 4.350 0.000 0.000 0.266 27 T C 1.455 176.494 174.700 0.566 0.000 1.093 27 T CA 0.450 62.775 62.100 0.375 0.000 1.129 27 T CB -0.371 68.755 68.868 0.430 0.000 0.899 27 T HN 0.199 nan 8.240 nan 0.000 0.491 28 L N 1.597 123.027 121.223 0.346 0.000 1.988 28 L HA 0.202 4.542 4.340 0.000 0.000 0.207 28 L C 2.916 179.876 176.870 0.149 0.000 1.071 28 L CA 1.909 56.803 54.840 0.091 0.000 0.744 28 L CB -1.682 40.270 42.059 -0.177 0.000 0.893 28 L HN 0.251 nan 8.230 nan 0.000 0.433 29 A N -0.663 122.204 122.820 0.080 0.000 2.023 29 A HA -0.350 3.970 4.320 0.000 0.000 0.223 29 A C 2.448 180.058 177.584 0.043 0.000 1.180 29 A CA 2.382 54.440 52.037 0.035 0.000 0.659 29 A CB -0.705 18.306 19.000 0.018 0.000 0.817 29 A HN 0.455 nan 8.150 nan 0.000 0.466 30 K N -1.628 118.821 120.400 0.081 0.000 2.097 30 K HA -0.140 4.180 4.320 0.000 0.000 0.206 30 K C 0.384 176.818 176.600 -0.277 0.000 1.049 30 K CA 1.484 57.689 56.287 -0.136 0.000 0.933 30 K CB -0.177 32.183 32.500 -0.234 0.000 0.717 30 K HN 0.630 nan 8.250 nan 0.000 0.442 31 Y N 0.667 121.075 120.300 0.181 0.000 2.746 31 Y HA 0.220 4.770 4.550 -0.000 0.000 0.312 31 Y C 0.184 176.183 175.900 0.165 0.000 1.117 31 Y CA -0.453 57.782 58.100 0.224 0.000 1.324 31 Y CB 0.472 39.161 38.460 0.382 0.000 1.173 31 Y HN -0.085 nan 8.280 nan 0.000 0.529 32 S N 0.627 116.396 115.700 0.114 0.000 3.491 32 S HA -0.200 4.270 4.470 0.000 0.000 0.371 32 S C 0.998 175.498 174.600 -0.167 0.000 0.980 32 S CA 0.426 58.621 58.200 -0.008 0.000 1.204 32 S CB -1.205 62.000 63.200 0.008 0.000 0.915 32 S HN 0.816 nan 8.310 nan 0.000 0.482 33 G N 0.217 108.833 108.800 -0.308 0.000 2.507 33 G HA2 0.561 4.521 3.960 0.000 0.000 0.271 33 G HA3 0.561 4.521 3.960 0.000 0.000 0.271 33 G C -0.304 174.238 174.900 -0.595 0.000 1.189 33 G CA -0.465 44.101 45.100 -0.889 0.000 0.859 33 G HN 0.455 nan 8.290 nan 0.000 0.542 34 E N -0.878 118.923 120.200 -0.664 0.000 2.390 34 E HA 0.297 4.647 4.350 0.000 0.000 0.280 34 E C -1.424 174.976 176.600 -0.335 0.000 0.992 34 E CA -0.789 55.385 56.400 -0.377 0.000 0.790 34 E CB 2.655 32.193 29.700 -0.270 0.000 1.248 34 E HN 0.261 nan 8.360 nan 0.000 0.447 35 V N 3.236 123.028 119.914 -0.203 0.000 2.383 35 V HA 0.135 4.255 4.120 0.000 0.000 0.275 35 V C 0.981 177.023 176.094 -0.086 0.000 1.036 35 V CA -0.142 62.080 62.300 -0.130 0.000 0.889 35 V CB 0.705 32.480 31.823 -0.080 0.000 0.985 35 V HN 0.598 nan 8.190 nan 0.000 0.459 36 L N 4.116 125.307 121.223 -0.053 0.000 2.616 36 L HA 0.710 5.050 4.340 0.000 0.000 0.229 36 L C 0.176 177.039 176.870 -0.011 0.000 1.110 36 L CA 0.253 55.079 54.840 -0.022 0.000 0.884 36 L CB 0.876 42.943 42.059 0.013 0.000 1.115 36 L HN 0.457 nan 8.230 nan 0.000 0.481 37 V N 0.848 120.756 119.914 -0.011 0.000 3.002 37 V HA 0.341 4.461 4.120 0.000 0.000 0.259 37 V C -1.868 174.224 176.094 -0.003 0.000 1.748 37 V CA -0.720 61.575 62.300 -0.008 0.000 0.954 37 V CB 2.382 34.200 31.823 -0.009 0.000 1.323 37 V HN 0.523 nan 8.190 nan 0.000 0.458 38 K N 4.092 124.494 120.400 0.003 0.000 2.469 38 K HA 1.012 5.332 4.320 0.000 0.000 0.254 38 K C -0.340 176.269 176.600 0.014 0.000 0.939 38 K CA -0.375 55.920 56.287 0.014 0.000 0.812 38 K CB 2.625 35.141 32.500 0.027 0.000 1.301 38 K HN 1.507 nan 8.250 nan 0.000 0.433 39 G N 0.093 108.905 108.800 0.020 0.000 2.356 39 G HA2 0.268 4.228 3.960 0.000 0.000 0.294 39 G HA3 0.268 4.228 3.960 0.000 0.000 0.294 39 G C -1.561 173.357 174.900 0.030 0.000 1.423 39 G CA -0.836 44.276 45.100 0.020 0.000 0.806 39 G HN 0.448 nan 8.290 nan 0.000 0.527 40 S N -1.715 114.003 115.700 0.030 0.000 2.617 40 S HA 0.614 5.084 4.470 0.000 0.000 0.269 40 S C 0.072 174.692 174.600 0.032 0.000 1.292 40 S CA -0.381 57.844 58.200 0.041 0.000 1.010 40 S CB 1.280 64.502 63.200 0.037 0.000 0.944 40 S HN 0.744 nan 8.310 nan 0.000 0.536 41 V N 3.251 123.196 119.914 0.051 0.000 2.370 41 V HA 0.357 4.477 4.120 0.000 0.000 0.283 41 V C 0.074 176.186 176.094 0.031 0.000 1.023 41 V CA -0.557 61.762 62.300 0.032 0.000 0.857 41 V CB 1.381 33.248 31.823 0.074 0.000 0.985 41 V HN 0.869 nan 8.190 nan 0.000 0.443 42 E N 3.791 123.994 120.200 0.005 0.000 2.081 42 E HA 0.286 4.636 4.350 0.000 0.000 0.281 42 E C -0.349 176.252 176.600 0.003 0.000 0.986 42 E CA -0.782 55.624 56.400 0.010 0.000 0.796 42 E CB 0.961 30.664 29.700 0.005 0.000 1.085 42 E HN 0.625 nan 8.360 nan 0.000 0.398 43 Q N 4.254 124.067 119.800 0.022 0.000 2.263 43 Q HA 0.054 4.394 4.340 0.000 0.000 0.270 43 Q C 0.071 176.085 176.000 0.023 0.000 1.104 43 Q CA 0.542 56.359 55.803 0.023 0.000 0.909 43 Q CB 0.752 29.517 28.738 0.046 0.000 1.214 43 Q HN 0.809 nan 8.270 nan 0.000 0.400 44 L N 2.797 124.035 121.223 0.025 0.000 2.416 44 L HA 0.215 4.555 4.340 0.000 0.000 0.216 44 L C 0.730 177.674 176.870 0.124 0.000 1.098 44 L CA 0.177 55.046 54.840 0.049 0.000 0.840 44 L CB 0.209 42.284 42.059 0.027 0.000 0.981 44 L HN 0.686 nan 8.230 nan 0.000 0.462 45 H N -1.594 117.472 119.070 -0.007 0.000 3.003 45 H HA 0.329 4.885 4.556 0.000 0.000 0.327 45 H C 0.003 175.340 175.328 0.015 0.000 1.353 45 H CA 0.033 56.082 56.048 0.001 0.000 1.142 45 H CB 1.665 31.424 29.762 -0.005 0.000 1.864 45 H HN 0.110 nan 8.280 nan 0.000 0.529 46 G N 2.258 110.575 108.800 -0.805 0.000 2.622 46 G HA2 -0.270 3.690 3.960 0.000 0.000 0.272 46 G HA3 -0.270 3.690 3.960 0.000 0.000 0.272 46 G C -0.919 173.894 174.900 -0.146 0.000 1.308 46 G CA 0.388 45.222 45.100 -0.444 0.000 0.919 46 G HN 0.622 nan 8.290 nan 0.000 0.565 47 K N -1.380 118.989 120.400 -0.051 0.000 2.316 47 K HA 0.742 5.062 4.320 0.000 0.000 0.251 47 K C -1.126 175.553 176.600 0.133 0.000 0.934 47 K CA -0.604 55.695 56.287 0.021 0.000 0.802 47 K CB 1.500 33.990 32.500 -0.015 0.000 1.171 47 K HN 0.492 nan 8.250 nan 0.000 0.426 48 F N 3.099 123.026 119.950 -0.040 0.000 2.507 48 F HA 0.270 4.797 4.527 -0.000 0.000 0.325 48 F C 1.154 176.919 175.800 -0.057 0.000 1.116 48 F CA -0.898 57.086 58.000 -0.027 0.000 0.930 48 F CB 1.404 40.405 39.000 0.002 0.000 1.146 48 F HN 0.688 nan 8.300 nan 0.000 0.447 49 E N 3.445 123.226 120.200 -0.698 0.000 2.112 49 E HA -0.065 4.285 4.350 0.000 0.000 0.190 49 E C 0.096 176.245 176.600 -0.751 0.000 0.979 49 E CA 0.991 57.001 56.400 -0.651 0.000 0.814 49 E CB -0.250 29.036 29.700 -0.690 0.000 0.762 49 E HN 0.544 nan 8.360 nan 0.000 0.460 50 H N 0.678 119.242 119.070 -0.843 0.000 2.497 50 H HA 0.337 4.893 4.556 0.000 0.000 0.348 50 H C 0.819 176.090 175.328 -0.095 0.000 1.335 50 H CA -0.299 55.499 56.048 -0.417 0.000 1.395 50 H CB 1.256 30.804 29.762 -0.356 0.000 1.658 50 H HN -0.050 nan 8.280 nan 0.000 0.613 51 K N -0.414 120.104 120.400 0.195 0.000 2.360 51 K HA 0.400 4.720 4.320 0.000 0.000 0.196 51 K C -0.012 176.711 176.600 0.206 0.000 1.049 51 K CA 0.077 56.469 56.287 0.175 0.000 1.049 51 K CB 1.107 33.669 32.500 0.104 0.000 0.881 51 K HN 0.541 nan 8.250 nan 0.000 0.542 52 A N 0.483 123.453 122.820 0.250 0.000 2.581 52 A HA 0.520 4.840 4.320 0.000 0.000 0.290 52 A C -1.691 176.006 177.584 0.189 0.000 1.119 52 A CA -0.818 51.326 52.037 0.179 0.000 0.670 52 A CB 1.432 20.495 19.000 0.105 0.000 1.280 52 A HN -0.072 nan 8.150 nan 0.000 0.425 53 Q N -0.245 119.609 119.800 0.090 0.000 2.389 53 Q HA 0.629 4.969 4.340 0.000 0.000 0.277 53 Q C -1.648 174.357 176.000 0.007 0.000 1.082 53 Q CA -0.710 55.118 55.803 0.042 0.000 0.810 53 Q CB 2.567 31.290 28.738 -0.025 0.000 1.374 53 Q HN 0.615 nan 8.270 nan 0.000 0.422 54 V N 2.812 122.714 119.914 -0.020 0.000 2.638 54 V HA 0.455 4.575 4.120 0.000 0.000 0.306 54 V C -0.560 175.524 176.094 -0.016 0.000 1.052 54 V CA -0.760 61.533 62.300 -0.012 0.000 0.885 54 V CB 2.102 33.929 31.823 0.007 0.000 0.999 54 V HN 0.605 nan 8.190 nan 0.000 0.424 55 I N 5.692 126.264 120.570 0.003 0.000 2.321 55 I HA 0.454 4.624 4.170 0.000 0.000 0.291 55 I C -0.145 175.998 176.117 0.043 0.000 0.998 55 I CA -0.201 61.123 61.300 0.040 0.000 1.227 55 I CB 1.320 39.348 38.000 0.047 0.000 1.368 55 I HN 0.397 nan 8.210 nan 0.000 0.466 56 L N 5.488 126.755 121.223 0.073 0.000 2.344 56 L HA 0.532 4.872 4.340 0.000 0.000 0.272 56 L C 0.182 177.040 176.870 -0.020 0.000 1.035 56 L CA -0.495 54.325 54.840 -0.035 0.000 0.807 56 L CB 1.902 43.962 42.059 0.002 0.000 1.237 56 L HN 0.594 nan 8.230 nan 0.000 0.442 57 E N 1.452 121.423 120.200 -0.381 0.000 2.292 57 E HA 0.577 4.927 4.350 0.000 0.000 0.272 57 E C -1.904 174.295 176.600 -0.667 0.000 0.881 57 E CA -0.491 55.645 56.400 -0.441 0.000 0.754 57 E CB 1.860 31.359 29.700 -0.336 0.000 1.201 57 E HN 0.332 nan 8.360 nan 0.000 0.425 58 F N 3.019 122.761 119.950 -0.346 0.000 2.601 58 F HA 0.359 4.886 4.527 0.000 0.000 0.309 58 F C -1.632 174.064 175.800 -0.173 0.000 1.089 58 F CA -1.737 56.144 58.000 -0.199 0.000 0.940 58 F CB 1.922 40.853 39.000 -0.116 0.000 1.273 58 F HN 0.339 nan 8.300 nan 0.000 0.450 59 P HA -0.084 nan 4.420 nan 0.000 0.221 59 P C 0.027 177.357 177.300 0.050 0.000 1.145 59 P CA 1.140 64.262 63.100 0.036 0.000 0.795 59 P CB 0.303 32.029 31.700 0.044 0.000 0.775 60 S N -2.631 113.121 115.700 0.087 0.000 2.565 60 S HA 0.383 4.853 4.470 0.000 0.000 0.269 60 S C 0.773 175.403 174.600 0.050 0.000 1.153 60 S CA -0.936 57.301 58.200 0.061 0.000 0.835 60 S CB 1.851 65.088 63.200 0.062 0.000 1.122 60 S HN -0.122 nan 8.310 nan 0.000 0.462 61 R N 0.476 120.995 120.500 0.032 0.000 2.120 61 R HA -0.095 4.245 4.340 0.000 0.000 0.234 61 R C 1.801 178.118 176.300 0.028 0.000 1.123 61 R CA 2.021 58.131 56.100 0.017 0.000 0.975 61 R CB -0.446 29.864 30.300 0.016 0.000 0.866 61 R HN 0.799 nan 8.270 nan 0.000 0.446 62 E N 0.731 120.958 120.200 0.045 0.000 2.110 62 E HA -0.182 4.168 4.350 0.000 0.000 0.193 62 E C 1.257 177.943 176.600 0.143 0.000 0.988 62 E CA 1.808 58.260 56.400 0.086 0.000 0.804 62 E CB -0.077 29.667 29.700 0.073 0.000 0.745 62 E HN 0.335 nan 8.360 nan 0.000 0.458 63 D N -0.355 120.119 120.400 0.123 0.000 2.097 63 D HA -0.095 4.545 4.640 0.000 0.000 0.197 63 D C 1.802 178.059 176.300 -0.071 0.000 0.984 63 D CA 1.476 55.596 54.000 0.199 0.000 0.826 63 D CB -0.445 40.523 40.800 0.280 0.000 0.973 63 D HN 0.291 nan 8.370 nan 0.000 0.460 64 A N 0.459 122.992 122.820 -0.479 0.000 1.865 64 A HA -0.243 4.077 4.320 0.000 0.000 0.217 64 A C 2.244 179.613 177.584 -0.359 0.000 1.191 64 A CA 1.544 52.864 52.037 -1.195 0.000 0.623 64 A CB -1.246 17.225 19.000 -0.881 0.000 0.826 64 A HN 0.347 nan 8.150 nan 0.000 0.444 65 Y N 1.262 121.451 120.300 -0.185 0.000 2.128 65 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 65 Y C 2.221 178.149 175.900 0.047 0.000 1.154 65 Y CA 2.291 60.390 58.100 -0.002 0.000 1.149 65 Y CB -0.249 38.213 38.460 0.004 0.000 0.976 65 Y HN 0.326 nan 8.280 nan 0.000 0.505 66 N N -0.469 118.284 118.700 0.089 0.000 2.244 66 N HA -0.203 4.537 4.740 0.000 0.000 0.183 66 N C 1.445 176.637 175.510 -0.531 0.000 1.016 66 N CA 1.387 54.405 53.050 -0.054 0.000 0.866 66 N CB -0.917 37.690 38.487 0.200 0.000 0.980 66 N HN 0.683 nan 8.380 nan 0.000 0.430 67 W N 0.804 121.585 121.300 -0.865 0.000 2.379 67 W HA -0.181 4.479 4.660 -0.000 0.000 0.307 67 W C 2.247 178.448 176.519 -0.530 0.000 1.200 67 W CA 1.057 57.822 57.345 -0.966 0.000 1.297 67 W CB -0.884 28.314 29.460 -0.437 0.000 1.140 67 W HN 0.083 nan 8.180 nan 0.000 0.507 68 Y N 0.246 120.139 120.300 -0.678 0.000 2.224 68 Y HA -0.244 4.306 4.550 0.000 0.000 0.289 68 Y C 2.033 177.442 175.900 -0.818 0.000 1.146 68 Y CA 2.572 60.053 58.100 -1.032 0.000 1.182 68 Y CB -0.696 37.401 38.460 -0.606 0.000 0.983 68 Y HN 0.040 nan 8.280 nan 0.000 0.524 69 H N -0.631 118.180 119.070 -0.432 0.000 2.539 69 H HA 0.154 4.711 4.556 0.000 0.000 0.267 69 H C 0.884 176.039 175.328 -0.287 0.000 0.982 69 H CA 0.325 56.162 56.048 -0.351 0.000 1.146 69 H CB -0.110 29.397 29.762 -0.425 0.000 1.382 69 H HN 0.151 nan 8.280 nan 0.000 0.577 70 S N 0.095 115.616 115.700 -0.299 0.000 2.579 70 S HA -0.019 4.451 4.470 0.000 0.000 0.275 70 S C 1.222 175.748 174.600 -0.124 0.000 1.345 70 S CA -0.559 57.549 58.200 -0.154 0.000 1.031 70 S CB 1.410 64.521 63.200 -0.148 0.000 0.892 70 S HN 0.435 nan 8.310 nan 0.000 0.529 71 E N 1.670 121.847 120.200 -0.038 0.000 2.031 71 E HA -0.202 4.148 4.350 0.000 0.000 0.193 71 E C 2.161 178.715 176.600 -0.077 0.000 0.994 71 E CA 1.468 57.834 56.400 -0.056 0.000 0.800 71 E CB -0.212 29.479 29.700 -0.014 0.000 0.752 71 E HN 0.899 nan 8.360 nan 0.000 0.447 72 E N 0.904 121.094 120.200 -0.017 0.000 2.097 72 E HA -0.265 4.085 4.350 0.000 0.000 0.196 72 E C 2.033 178.590 176.600 -0.072 0.000 1.000 72 E CA 1.399 57.794 56.400 -0.009 0.000 0.804 72 E CB -0.762 28.983 29.700 0.075 0.000 0.740 72 E HN 0.446 nan 8.360 nan 0.000 0.454 73 Y N 1.821 121.953 120.300 -0.280 0.000 2.286 73 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 73 Y C 2.379 178.012 175.900 -0.445 0.000 1.124 73 Y CA 1.480 59.307 58.100 -0.455 0.000 1.178 73 Y CB 0.063 37.941 38.460 -0.971 0.000 1.010 73 Y HN -0.083 nan 8.280 nan 0.000 0.536 74 Q N -0.158 119.348 119.800 -0.491 0.000 2.224 74 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 74 Q C 2.405 178.162 176.000 -0.404 0.000 0.970 74 Q CA 1.020 56.516 55.803 -0.512 0.000 0.865 74 Q CB -0.367 28.177 28.738 -0.325 0.000 0.922 74 Q HN 0.599 nan 8.270 nan 0.000 0.445 75 A N 0.862 123.505 122.820 -0.295 0.000 2.131 75 A HA -0.128 4.192 4.320 0.000 0.000 0.220 75 A C 1.924 179.367 177.584 -0.235 0.000 1.158 75 A CA 0.954 52.865 52.037 -0.210 0.000 0.665 75 A CB -0.454 18.462 19.000 -0.139 0.000 0.795 75 A HN 0.307 nan 8.150 nan 0.000 0.460 76 L N -0.472 120.530 121.223 -0.370 0.000 2.567 76 L HA 0.047 4.387 4.340 0.000 0.000 0.225 76 L C 1.849 178.542 176.870 -0.296 0.000 1.119 76 L CA -0.286 54.380 54.840 -0.290 0.000 0.871 76 L CB -0.298 41.563 42.059 -0.330 0.000 1.036 76 L HN 0.265 nan 8.230 nan 0.000 0.459 77 I N 0.596 120.909 120.570 -0.428 0.000 2.099 77 I HA -0.294 3.876 4.170 0.000 0.000 0.239 77 I C 2.861 178.843 176.117 -0.226 0.000 1.066 77 I CA 2.120 63.193 61.300 -0.377 0.000 1.324 77 I CB -1.163 36.619 38.000 -0.364 0.000 1.037 77 I HN 0.384 nan 8.210 nan 0.000 0.401 78 S N -0.019 115.578 115.700 -0.171 0.000 2.399 78 S HA -0.216 4.254 4.470 0.000 0.000 0.231 78 S C 2.127 176.671 174.600 -0.093 0.000 1.022 78 S CA 1.992 60.123 58.200 -0.115 0.000 0.983 78 S CB -1.047 62.098 63.200 -0.091 0.000 0.803 78 S HN 0.621 nan 8.310 nan 0.000 0.480 79 T N 1.207 115.713 114.554 -0.080 0.000 2.732 79 T HA -0.086 4.264 4.350 0.000 0.000 0.261 79 T C 1.980 176.633 174.700 -0.078 0.000 1.040 79 T CA 1.270 63.344 62.100 -0.043 0.000 1.145 79 T CB -0.658 68.213 68.868 0.005 0.000 0.866 79 T HN 0.491 nan 8.240 nan 0.000 0.427 80 R N 0.686 121.103 120.500 -0.139 0.000 2.159 80 R HA -0.208 4.132 4.340 0.000 0.000 0.249 80 R C 1.884 178.016 176.300 -0.281 0.000 1.136 80 R CA 2.628 58.470 56.100 -0.429 0.000 0.951 80 R CB -0.742 29.175 30.300 -0.639 0.000 0.876 80 R HN 0.454 nan 8.270 nan 0.000 0.440 81 D N 0.047 120.336 120.400 -0.186 0.000 2.310 81 D HA -0.089 4.551 4.640 0.000 0.000 0.212 81 D C 1.794 178.050 176.300 -0.074 0.000 0.965 81 D CA 0.774 54.706 54.000 -0.113 0.000 0.879 81 D CB 0.018 40.764 40.800 -0.090 0.000 0.921 81 D HN 0.351 nan 8.370 nan 0.000 0.510 82 L N -0.085 121.096 121.223 -0.071 0.000 2.341 82 L HA 0.160 4.501 4.340 0.000 0.000 0.214 82 L C 1.621 178.470 176.870 -0.035 0.000 1.115 82 L CA 0.088 54.903 54.840 -0.042 0.000 0.820 82 L CB -0.177 41.863 42.059 -0.032 0.000 0.944 82 L HN -0.048 nan 8.230 nan 0.000 0.452 86 S N 1.399 117.085 115.700 -0.023 0.000 2.667 86 S HA 0.868 5.338 4.470 0.000 0.000 0.292 86 S C -1.181 173.425 174.600 0.008 0.000 1.126 86 S CA -0.825 57.311 58.200 -0.107 0.000 0.881 86 S CB 2.637 65.945 63.200 0.180 0.000 1.132 86 S HN 0.400 nan 8.310 nan 0.000 0.492 87 Q N 0.272 120.056 119.800 -0.028 0.000 2.271 87 Q HA 0.625 4.965 4.340 0.000 0.000 0.268 87 Q C -2.062 173.997 176.000 0.099 0.000 1.021 87 Q CA -0.705 55.169 55.803 0.117 0.000 0.802 87 Q CB 1.161 29.953 28.738 0.091 0.000 1.282 87 Q HN 0.639 nan 8.270 nan 0.000 0.431 88 F N 1.945 121.915 119.950 0.033 0.000 2.427 88 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 88 F C -0.321 175.473 175.800 -0.009 0.000 1.125 88 F CA -0.661 57.357 58.000 0.030 0.000 0.989 88 F CB 2.308 41.310 39.000 0.004 0.000 1.165 88 F HN 0.535 nan 8.300 nan 0.000 0.442 89 Q N 4.048 123.919 119.800 0.118 0.000 2.322 89 Q HA 0.459 4.799 4.340 0.000 0.000 0.265 89 Q C -1.071 174.990 176.000 0.101 0.000 0.985 89 Q CA -0.475 55.383 55.803 0.092 0.000 0.849 89 Q CB 2.586 31.369 28.738 0.075 0.000 1.274 89 Q HN 0.531 nan 8.270 nan 0.000 0.449 90 L N 4.684 125.960 121.223 0.088 0.000 2.295 90 L HA 0.624 4.964 4.340 0.000 0.000 0.285 90 L C -1.348 175.581 176.870 0.098 0.000 1.035 90 L CA -0.481 54.419 54.840 0.099 0.000 0.806 90 L CB 0.697 42.806 42.059 0.083 0.000 1.214 90 L HN 0.756 nan 8.230 nan 0.000 0.426 91 I N 4.457 125.105 120.570 0.130 0.000 2.534 91 I HA 0.671 4.841 4.170 0.000 0.000 0.288 91 I C 0.246 176.460 176.117 0.161 0.000 1.077 91 I CA -0.365 61.012 61.300 0.129 0.000 1.051 91 I CB 1.915 39.991 38.000 0.125 0.000 1.234 91 I HN 0.823 nan 8.210 nan 0.000 0.425 92 G N 0.000 108.867 108.800 0.111 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.166 45.100 0.110 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925