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 2zdo_1_D DATA FIRST_RESID -1 DATA SEQUENCE STMKFMAEAR LTLTKGTAKD IIERFYTRHG IETLEGFDGM FVTQTLEQED DATA SEQUENCE FDEVKILTVW KSKQAFTDWL KSDVFKAAHK HVRSKNEDES SPIINNKVIT DATA SEQUENCE YDIGYSYMK 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 0.000 174.571 174.600 -0.049 0.000 1.055 -1 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 -1 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 0 T N 2.493 117.029 114.554 -0.031 0.000 2.892 0 T HA 0.530 4.881 4.350 0.000 0.000 0.311 0 T C -0.914 173.788 174.700 0.003 0.000 1.033 0 T CA -0.434 61.657 62.100 -0.015 0.000 0.991 0 T CB 0.045 68.914 68.868 0.003 0.000 0.981 0 T HN 0.648 nan 8.240 nan 0.000 0.457 1 M N 5.577 125.168 119.600 -0.015 0.000 2.111 1 M HA 0.410 4.890 4.480 0.000 0.000 0.351 1 M C 0.822 177.152 176.300 0.050 0.000 1.214 1 M CA -0.624 54.675 55.300 -0.001 0.000 1.120 1 M CB 1.069 33.634 32.600 -0.057 0.000 1.443 1 M HN 0.292 nan 8.290 nan 0.000 0.429 2 K N 2.032 122.510 120.400 0.130 0.000 2.373 2 K HA 0.309 4.629 4.320 0.000 0.000 0.200 2 K C -0.600 176.164 176.600 0.274 0.000 1.054 2 K CA 0.371 56.757 56.287 0.166 0.000 1.065 2 K CB 1.043 33.638 32.500 0.158 0.000 0.886 2 K HN 0.524 nan 8.250 nan 0.000 0.546 3 F N 0.957 120.990 119.950 0.139 0.000 2.596 3 F HA 0.487 5.014 4.527 0.000 0.000 0.311 3 F C -1.525 174.414 175.800 0.232 0.000 1.116 3 F CA -0.998 57.105 58.000 0.171 0.000 0.957 3 F CB 1.735 40.839 39.000 0.172 0.000 1.250 3 F HN -0.237 nan 8.300 nan 0.000 0.444 4 M N 5.482 124.821 119.600 -0.435 0.000 2.395 4 M HA 0.830 5.310 4.480 0.000 0.000 0.307 4 M C -1.797 174.203 176.300 -0.499 0.000 1.091 4 M CA -0.526 54.643 55.300 -0.219 0.000 0.919 4 M CB 1.795 34.317 32.600 -0.129 0.000 1.662 4 M HN 0.799 nan 8.290 nan 0.000 0.440 5 A N 3.799 126.489 122.820 -0.216 0.000 2.342 5 A HA 0.646 4.966 4.320 0.000 0.000 0.323 5 A C -1.260 176.337 177.584 0.021 0.000 1.125 5 A CA -0.577 51.270 52.037 -0.316 0.000 0.785 5 A CB 1.255 19.650 19.000 -1.009 0.000 1.221 5 A HN 0.856 nan 8.150 nan 0.000 0.463 6 E N 2.024 122.279 120.200 0.093 0.000 2.210 6 E HA 0.639 4.989 4.350 0.000 0.000 0.266 6 E C -0.808 175.897 176.600 0.176 0.000 0.883 6 E CA -0.783 55.717 56.400 0.166 0.000 0.761 6 E CB 1.761 31.599 29.700 0.230 0.000 1.156 6 E HN 0.781 nan 8.360 nan 0.000 0.412 7 A N 5.321 128.267 122.820 0.209 0.000 2.249 7 A HA 0.390 4.710 4.320 0.000 0.000 0.314 7 A C -0.333 177.341 177.584 0.151 0.000 1.290 7 A CA -0.656 51.508 52.037 0.211 0.000 0.893 7 A CB 0.607 19.785 19.000 0.296 0.000 1.165 7 A HN 0.660 nan 8.150 nan 0.000 0.530 8 R N 3.227 123.798 120.500 0.118 0.000 2.229 8 R HA 0.491 4.831 4.340 0.000 0.000 0.332 8 R C -1.677 174.669 176.300 0.078 0.000 0.989 8 R CA -0.598 55.554 56.100 0.087 0.000 0.842 8 R CB 0.478 30.821 30.300 0.070 0.000 1.119 8 R HN 0.540 nan 8.270 nan 0.000 0.456 9 L N 3.632 124.901 121.223 0.077 0.000 2.287 9 L HA 0.359 4.699 4.340 0.000 0.000 0.287 9 L C -0.163 176.731 176.870 0.040 0.000 1.022 9 L CA -0.138 54.745 54.840 0.071 0.000 0.814 9 L CB 2.011 44.135 42.059 0.109 0.000 1.217 9 L HN 0.568 nan 8.230 nan 0.000 0.420 10 T N 5.282 119.829 114.554 -0.011 0.000 2.744 10 T HA 0.675 5.025 4.350 0.000 0.000 0.291 10 T C -0.003 174.656 174.700 -0.069 0.000 0.957 10 T CA -0.302 61.757 62.100 -0.068 0.000 1.002 10 T CB 0.422 69.157 68.868 -0.222 0.000 0.919 10 T HN 0.255 nan 8.240 nan 0.000 0.468 11 L N 2.075 123.318 121.223 0.034 0.000 2.341 11 L HA 0.489 4.829 4.340 0.000 0.000 0.267 11 L C 0.609 177.605 176.870 0.210 0.000 1.009 11 L CA -1.262 53.631 54.840 0.089 0.000 0.819 11 L CB 1.715 43.839 42.059 0.108 0.000 1.323 11 L HN 0.496 nan 8.230 nan 0.000 0.425 12 T N 1.123 115.798 114.554 0.202 0.000 2.905 12 T HA -0.036 4.314 4.350 0.000 0.000 0.299 12 T C 0.239 175.049 174.700 0.185 0.000 1.024 12 T CA 0.055 62.304 62.100 0.248 0.000 1.151 12 T CB 0.138 69.100 68.868 0.157 0.000 0.987 12 T HN 0.329 nan 8.240 nan 0.000 0.535 13 K N 2.087 122.581 120.400 0.157 0.000 2.530 13 K HA 0.220 4.540 4.320 0.000 0.000 0.280 13 K C 1.368 178.008 176.600 0.067 0.000 1.004 13 K CA 1.399 57.736 56.287 0.083 0.000 1.071 13 K CB -0.480 32.026 32.500 0.010 0.000 0.876 13 K HN 0.869 nan 8.250 nan 0.000 0.487 14 G N 2.260 111.098 108.800 0.063 0.000 2.176 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 14 G C 0.725 175.662 174.900 0.061 0.000 0.979 14 G CA 0.619 45.751 45.100 0.053 0.000 0.641 14 G HN 0.677 nan 8.290 nan 0.000 0.530 15 T N -0.602 113.997 114.554 0.077 0.000 3.054 15 T HA 0.571 4.921 4.350 0.000 0.000 0.255 15 T C 2.443 177.197 174.700 0.090 0.000 1.035 15 T CA 1.526 63.673 62.100 0.079 0.000 0.941 15 T CB -0.288 68.629 68.868 0.083 0.000 1.026 15 T HN 1.101 nan 8.240 nan 0.000 0.533 16 A N 1.796 124.671 122.820 0.092 0.000 1.902 16 A HA -0.067 4.253 4.320 0.000 0.000 0.217 16 A C 2.181 179.831 177.584 0.109 0.000 1.181 16 A CA 2.041 54.139 52.037 0.101 0.000 0.623 16 A CB -0.569 18.483 19.000 0.087 0.000 0.818 16 A HN 0.572 nan 8.150 nan 0.000 0.443 17 K N -0.290 120.166 120.400 0.093 0.000 2.044 17 K HA -0.251 4.069 4.320 0.000 0.000 0.210 17 K C 1.416 178.084 176.600 0.112 0.000 1.049 17 K CA 1.993 58.339 56.287 0.097 0.000 0.927 17 K CB -0.306 32.238 32.500 0.074 0.000 0.713 17 K HN 0.430 nan 8.250 nan 0.000 0.443 18 D N 0.631 121.088 120.400 0.096 0.000 2.123 18 D HA -0.177 4.463 4.640 0.000 0.000 0.196 18 D C 2.037 178.406 176.300 0.114 0.000 0.992 18 D CA 1.288 55.341 54.000 0.089 0.000 0.833 18 D CB -0.132 40.708 40.800 0.067 0.000 0.954 18 D HN 0.341 nan 8.370 nan 0.000 0.455 19 I N 0.538 121.193 120.570 0.143 0.000 2.286 19 I HA -0.173 3.997 4.170 0.000 0.000 0.245 19 I C 2.349 178.670 176.117 0.340 0.000 1.104 19 I CA 0.449 61.865 61.300 0.194 0.000 1.397 19 I CB 0.063 38.186 38.000 0.206 0.000 1.072 19 I HN -0.083 nan 8.210 nan 0.000 0.417 20 I N 0.629 121.395 120.570 0.326 0.000 2.208 20 I HA -0.306 3.864 4.170 0.000 0.000 0.245 20 I C 2.157 178.542 176.117 0.445 0.000 1.097 20 I CA 1.520 63.052 61.300 0.386 0.000 1.363 20 I CB -0.345 37.769 38.000 0.189 0.000 1.051 20 I HN 0.225 nan 8.210 nan 0.000 0.413 21 E N 0.422 120.818 120.200 0.328 0.000 2.333 21 E HA -0.190 4.160 4.350 0.000 0.000 0.198 21 E C 2.141 178.936 176.600 0.326 0.000 1.007 21 E CA 0.567 57.184 56.400 0.363 0.000 0.845 21 E CB -0.033 29.782 29.700 0.192 0.000 0.766 21 E HN 0.438 nan 8.360 nan 0.000 0.507 22 R N -0.357 120.250 120.500 0.177 0.000 2.189 22 R HA -0.054 4.286 4.340 0.000 0.000 0.218 22 R C 1.306 177.564 176.300 -0.070 0.000 1.074 22 R CA 0.751 56.845 56.100 -0.010 0.000 0.991 22 R CB -0.055 30.127 30.300 -0.196 0.000 0.883 22 R HN 0.155 nan 8.270 nan 0.000 0.457 23 F N -1.369 118.640 119.950 0.098 0.000 2.748 23 F HA -0.003 4.524 4.527 0.000 0.000 0.299 23 F C 1.133 176.897 175.800 -0.060 0.000 1.154 23 F CA 0.435 58.438 58.000 0.005 0.000 1.446 23 F CB -0.058 38.913 39.000 -0.048 0.000 1.112 23 F HN -0.006 nan 8.300 nan 0.000 0.584 24 Y N -0.170 120.194 120.300 0.108 0.000 2.421 24 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 24 Y C 1.150 177.032 175.900 -0.030 0.000 1.136 24 Y CA 0.693 58.815 58.100 0.037 0.000 1.255 24 Y CB -0.489 37.986 38.460 0.025 0.000 0.991 24 Y HN -0.268 nan 8.280 nan 0.000 0.552 25 T N 2.946 117.534 114.554 0.056 0.000 2.744 25 T HA 0.275 4.625 4.350 0.000 0.000 0.291 25 T C 0.093 174.598 174.700 -0.326 0.000 0.957 25 T CA -0.848 61.177 62.100 -0.124 0.000 1.002 25 T CB 0.595 69.372 68.868 -0.150 0.000 0.919 25 T HN -0.061 nan 8.240 nan 0.000 0.468 26 R N 2.074 122.396 120.500 -0.296 0.000 2.539 26 R HA 0.210 4.550 4.340 0.000 0.000 0.275 26 R C 0.510 176.483 176.300 -0.546 0.000 1.077 26 R CA -0.228 55.692 56.100 -0.300 0.000 1.097 26 R CB 0.386 30.600 30.300 -0.144 0.000 1.018 26 R HN 0.716 nan 8.270 nan 0.000 0.483 27 H N -0.185 118.869 119.070 -0.026 0.000 2.662 27 H HA 0.196 4.753 4.556 0.000 0.000 0.268 27 H C 0.950 176.297 175.328 0.031 0.000 1.152 27 H CA 0.536 56.579 56.048 -0.009 0.000 1.072 27 H CB 1.217 30.956 29.762 -0.038 0.000 1.660 27 H HN 0.960 nan 8.280 nan 0.000 0.584 28 G N 1.176 110.020 108.800 0.074 0.000 2.211 28 G HA2 -0.251 3.710 3.960 0.000 0.000 0.201 28 G HA3 -0.251 3.710 3.960 0.000 0.000 0.201 28 G C 1.112 176.046 174.900 0.056 0.000 0.997 28 G CA 0.193 45.340 45.100 0.078 0.000 0.652 28 G HN 0.412 nan 8.290 nan 0.000 0.500 29 I N 1.638 122.194 120.570 -0.023 0.000 2.335 29 I HA -0.160 4.011 4.170 0.000 0.000 0.251 29 I C 2.769 178.610 176.117 -0.460 0.000 1.129 29 I CA 2.351 63.454 61.300 -0.328 0.000 1.402 29 I CB 0.025 37.556 38.000 -0.781 0.000 1.069 29 I HN 0.473 nan 8.210 nan 0.000 0.424 30 E N 0.485 120.521 120.200 -0.273 0.000 2.265 30 E HA -0.255 4.095 4.350 0.000 0.000 0.196 30 E C 1.731 178.358 176.600 0.046 0.000 0.996 30 E CA 1.784 58.157 56.400 -0.046 0.000 0.832 30 E CB -0.984 28.714 29.700 -0.003 0.000 0.756 30 E HN 0.627 nan 8.360 nan 0.000 0.491 31 T N -1.004 113.572 114.554 0.036 0.000 3.118 31 T HA 0.107 4.457 4.350 0.000 0.000 0.260 31 T C 0.764 175.532 174.700 0.113 0.000 1.139 31 T CA -0.245 61.899 62.100 0.074 0.000 1.085 31 T CB -0.217 68.695 68.868 0.073 0.000 0.934 31 T HN -0.055 nan 8.240 nan 0.000 0.518 32 L N 2.575 123.885 121.223 0.146 0.000 2.313 32 L HA 0.401 4.741 4.340 0.000 0.000 0.282 32 L C 1.602 178.605 176.870 0.223 0.000 1.092 32 L CA -0.132 54.841 54.840 0.221 0.000 0.831 32 L CB 1.210 43.470 42.059 0.335 0.000 1.159 32 L HN 0.090 nan 8.230 nan 0.000 0.442 33 E N 2.788 123.095 120.200 0.179 0.000 2.130 33 E HA -0.189 4.161 4.350 0.000 0.000 0.196 33 E C 1.884 178.590 176.600 0.176 0.000 0.998 33 E CA 1.797 58.284 56.400 0.144 0.000 0.806 33 E CB -0.101 29.665 29.700 0.111 0.000 0.738 33 E HN 0.753 nan 8.360 nan 0.000 0.459 34 G N -0.956 108.004 108.800 0.266 0.000 2.650 34 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 34 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 34 G C 0.250 175.404 174.900 0.424 0.000 1.136 34 G CA -0.071 45.236 45.100 0.344 0.000 0.789 34 G HN 0.301 nan 8.290 nan 0.000 0.536 35 F N 1.301 121.318 119.950 0.112 0.000 2.438 35 F HA 0.341 4.868 4.527 0.000 0.000 0.356 35 F C 0.527 176.146 175.800 -0.302 0.000 1.099 35 F CA -0.750 57.026 58.000 -0.374 0.000 1.185 35 F CB 1.284 39.964 39.000 -0.532 0.000 1.115 35 F HN -0.084 nan 8.300 nan 0.000 0.526 36 D N 3.434 123.122 120.400 -1.187 0.000 2.422 36 D HA 0.292 4.932 4.640 0.000 0.000 0.218 36 D C 0.693 176.302 176.300 -1.152 0.000 1.047 36 D CA 0.763 54.244 54.000 -0.865 0.000 0.885 36 D CB 0.958 41.482 40.800 -0.460 0.000 1.035 36 D HN 0.705 nan 8.370 nan 0.000 0.502 37 G N 0.504 108.210 108.800 -1.824 0.000 2.316 37 G HA2 0.457 4.417 3.960 0.000 0.000 0.296 37 G HA3 0.457 4.417 3.960 0.000 0.000 0.296 37 G C -1.645 172.828 174.900 -0.711 0.000 1.399 37 G CA -0.545 43.887 45.100 -1.114 0.000 0.833 37 G HN 0.030 nan 8.290 nan 0.000 0.565 38 M N -1.193 118.136 119.600 -0.451 0.000 2.465 38 M HA 0.857 5.337 4.480 0.000 0.000 0.284 38 M C -2.073 173.905 176.300 -0.535 0.000 1.212 38 M CA -0.869 54.278 55.300 -0.256 0.000 0.910 38 M CB 2.373 34.980 32.600 0.011 0.000 1.725 38 M HN 0.382 nan 8.290 nan 0.000 0.477 39 F N 0.678 120.552 119.950 -0.126 0.000 2.551 39 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 39 F C -0.707 174.979 175.800 -0.190 0.000 1.089 39 F CA -0.931 56.980 58.000 -0.149 0.000 0.915 39 F CB 2.582 41.501 39.000 -0.137 0.000 1.186 39 F HN 0.370 nan 8.300 nan 0.000 0.456 40 V N 1.710 121.584 119.914 -0.066 0.000 2.444 40 V HA 0.611 4.732 4.120 0.000 0.000 0.294 40 V C -0.344 175.689 176.094 -0.100 0.000 1.022 40 V CA -0.669 61.499 62.300 -0.220 0.000 0.850 40 V CB 1.709 33.214 31.823 -0.529 0.000 0.992 40 V HN 0.873 nan 8.190 nan 0.000 0.426 41 T N 1.672 116.183 114.554 -0.072 0.000 2.924 41 T HA 0.701 5.051 4.350 0.000 0.000 0.291 41 T C -0.795 173.892 174.700 -0.021 0.000 1.045 41 T CA -0.765 61.314 62.100 -0.035 0.000 1.015 41 T CB 2.326 71.170 68.868 -0.039 0.000 1.103 41 T HN 0.594 nan 8.240 nan 0.000 0.496 42 Q N 1.112 120.910 119.800 -0.004 0.000 2.325 42 Q HA 0.407 4.747 4.340 0.000 0.000 0.270 42 Q C -0.961 175.046 176.000 0.012 0.000 1.020 42 Q CA -0.620 55.192 55.803 0.015 0.000 0.785 42 Q CB 1.459 30.214 28.738 0.029 0.000 1.259 42 Q HN 0.835 nan 8.270 nan 0.000 0.452 43 T N 4.269 118.834 114.554 0.019 0.000 2.888 43 T HA 0.195 4.545 4.350 0.000 0.000 0.301 43 T C 0.306 175.018 174.700 0.020 0.000 1.001 43 T CA -0.027 62.083 62.100 0.016 0.000 1.147 43 T CB 0.144 69.027 68.868 0.025 0.000 0.931 43 T HN 0.463 nan 8.240 nan 0.000 0.541 44 L N 3.210 124.440 121.223 0.011 0.000 2.395 44 L HA 0.290 4.630 4.340 0.000 0.000 0.269 44 L C 0.911 177.790 176.870 0.014 0.000 1.133 44 L CA -0.370 54.477 54.840 0.012 0.000 0.812 44 L CB 0.237 42.299 42.059 0.005 0.000 1.125 44 L HN 0.813 nan 8.230 nan 0.000 0.452 45 E N 0.629 120.838 120.200 0.015 0.000 2.442 45 E HA -0.216 4.135 4.350 0.000 0.000 0.256 45 E C -0.645 175.967 176.600 0.019 0.000 1.095 45 E CA 0.066 56.474 56.400 0.013 0.000 0.747 45 E CB -0.879 28.826 29.700 0.009 0.000 1.310 45 E HN 0.462 nan 8.360 nan 0.000 0.396 46 Q N 0.544 120.360 119.800 0.026 0.000 2.230 46 Q HA 0.171 4.511 4.340 0.000 0.000 0.253 46 Q C 1.070 177.083 176.000 0.022 0.000 0.919 46 Q CA -0.157 55.669 55.803 0.038 0.000 0.908 46 Q CB 1.011 29.785 28.738 0.061 0.000 1.245 46 Q HN 0.214 nan 8.270 nan 0.000 0.437 47 E N 2.054 122.263 120.200 0.015 0.000 2.033 47 E HA -0.032 4.318 4.350 0.000 0.000 0.197 47 E C 0.265 176.811 176.600 -0.090 0.000 0.955 47 E CA 0.482 56.867 56.400 -0.025 0.000 0.855 47 E CB -0.085 29.603 29.700 -0.020 0.000 0.841 47 E HN 0.596 nan 8.360 nan 0.000 0.476 48 D N -0.168 120.134 120.400 -0.162 0.000 2.194 48 D HA 0.089 4.729 4.640 0.000 0.000 0.204 48 D C 0.222 176.113 176.300 -0.682 0.000 0.964 48 D CA 0.843 54.550 54.000 -0.488 0.000 0.846 48 D CB 0.143 40.522 40.800 -0.703 0.000 0.962 48 D HN -0.010 nan 8.370 nan 0.000 0.490 49 F N 0.246 120.210 119.950 0.023 0.000 2.620 49 F HA 0.298 4.825 4.527 -0.000 0.000 0.320 49 F C 0.312 176.129 175.800 0.029 0.000 1.069 49 F CA -1.289 56.728 58.000 0.027 0.000 0.953 49 F CB 1.124 40.143 39.000 0.031 0.000 1.322 49 F HN -0.421 nan 8.300 nan 0.000 0.479 50 D N 0.785 121.329 120.400 0.239 0.000 2.313 50 D HA 0.219 4.859 4.640 0.000 0.000 0.247 50 D C -0.719 175.667 176.300 0.144 0.000 1.094 50 D CA -0.006 54.083 54.000 0.150 0.000 0.925 50 D CB 1.234 42.106 40.800 0.120 0.000 1.188 50 D HN 0.545 nan 8.370 nan 0.000 0.430 51 E N 0.743 121.004 120.200 0.101 0.000 2.218 51 E HA 0.459 4.809 4.350 0.000 0.000 0.263 51 E C -1.693 174.943 176.600 0.061 0.000 0.879 51 E CA -0.689 55.759 56.400 0.080 0.000 0.762 51 E CB 1.383 31.127 29.700 0.072 0.000 1.166 51 E HN 0.047 nan 8.360 nan 0.000 0.415 52 V N 4.781 124.732 119.914 0.061 0.000 2.540 52 V HA 0.418 4.538 4.120 0.000 0.000 0.302 52 V C -0.542 175.573 176.094 0.036 0.000 1.035 52 V CA -0.774 61.552 62.300 0.043 0.000 0.873 52 V CB 1.865 33.727 31.823 0.064 0.000 0.992 52 V HN 0.619 nan 8.190 nan 0.000 0.428 53 K N 5.134 125.538 120.400 0.006 0.000 2.270 53 K HA 0.681 5.001 4.320 0.000 0.000 0.255 53 K C -1.214 175.372 176.600 -0.024 0.000 0.936 53 K CA -0.607 55.690 56.287 0.018 0.000 0.809 53 K CB 2.544 35.055 32.500 0.018 0.000 1.131 53 K HN 0.508 nan 8.250 nan 0.000 0.427 54 I N 4.515 125.096 120.570 0.019 0.000 2.328 54 I HA 0.241 4.411 4.170 0.000 0.000 0.287 54 I C -0.478 175.693 176.117 0.089 0.000 1.012 54 I CA -0.611 60.687 61.300 -0.003 0.000 1.195 54 I CB 0.600 38.645 38.000 0.074 0.000 1.350 54 I HN 0.299 nan 8.210 nan 0.000 0.464 55 L N 6.550 127.819 121.223 0.077 0.000 2.282 55 L HA 0.557 4.897 4.340 0.000 0.000 0.288 55 L C 0.198 177.141 176.870 0.121 0.000 1.033 55 L CA -0.470 54.433 54.840 0.105 0.000 0.807 55 L CB 1.478 43.585 42.059 0.081 0.000 1.209 55 L HN 0.597 nan 8.230 nan 0.000 0.423 56 T N 0.096 114.731 114.554 0.135 0.000 2.841 56 T HA 0.716 5.066 4.350 0.000 0.000 0.283 56 T C -0.506 174.165 174.700 -0.049 0.000 1.000 56 T CA -0.737 61.403 62.100 0.066 0.000 0.977 56 T CB 2.165 71.199 68.868 0.276 0.000 0.979 56 T HN 0.173 nan 8.240 nan 0.000 0.446 57 V N 2.945 122.620 119.914 -0.399 0.000 2.495 57 V HA 0.697 4.817 4.120 0.000 0.000 0.298 57 V C -1.176 174.618 176.094 -0.500 0.000 1.031 57 V CA -0.779 61.357 62.300 -0.274 0.000 0.871 57 V CB 1.306 32.994 31.823 -0.225 0.000 0.988 57 V HN 0.991 nan 8.190 nan 0.000 0.432 58 W N 2.480 123.822 121.300 0.069 0.000 3.031 58 W HA 0.555 5.216 4.660 0.001 0.000 0.337 58 W C 0.939 177.529 176.519 0.117 0.000 1.187 58 W CA -0.861 56.565 57.345 0.135 0.000 1.166 58 W CB 1.797 31.452 29.460 0.325 0.000 1.437 58 W HN 0.343 nan 8.180 nan 0.000 0.551 59 K N 0.640 121.247 120.400 0.344 0.000 2.365 59 K HA 0.043 4.363 4.320 0.000 0.000 0.199 59 K C 0.366 177.089 176.600 0.205 0.000 1.045 59 K CA 1.013 57.425 56.287 0.209 0.000 0.962 59 K CB 0.160 32.751 32.500 0.151 0.000 0.759 59 K HN 0.397 nan 8.250 nan 0.000 0.469 60 S N -1.488 114.353 115.700 0.236 0.000 2.578 60 S HA 0.189 4.659 4.470 0.000 0.000 0.272 60 S C 0.145 174.604 174.600 -0.234 0.000 1.145 60 S CA -1.068 57.169 58.200 0.063 0.000 0.835 60 S CB 1.776 64.985 63.200 0.015 0.000 1.104 60 S HN 0.038 nan 8.310 nan 0.000 0.458 61 K N 0.413 120.439 120.400 -0.623 0.000 2.063 61 K HA -0.194 4.126 4.320 0.000 0.000 0.208 61 K C 2.036 178.280 176.600 -0.593 0.000 1.048 61 K CA 2.045 57.573 56.287 -1.265 0.000 0.928 61 K CB -0.399 31.570 32.500 -0.885 0.000 0.713 61 K HN 0.618 nan 8.250 nan 0.000 0.442 62 Q N 0.385 119.997 119.800 -0.313 0.000 2.061 62 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 62 Q C 1.820 177.717 176.000 -0.171 0.000 0.984 62 Q CA 2.199 57.886 55.803 -0.192 0.000 0.846 62 Q CB -0.399 28.276 28.738 -0.105 0.000 0.902 62 Q HN 0.437 nan 8.270 nan 0.000 0.421 63 A N -0.284 122.473 122.820 -0.105 0.000 1.892 63 A HA -0.216 4.104 4.320 0.000 0.000 0.218 63 A C 1.986 179.388 177.584 -0.304 0.000 1.188 63 A CA 1.698 53.730 52.037 -0.009 0.000 0.631 63 A CB -1.090 18.067 19.000 0.261 0.000 0.822 63 A HN 0.612 nan 8.150 nan 0.000 0.447 64 F N 1.940 121.366 119.950 -0.873 0.000 2.084 64 F HA -0.151 4.376 4.527 0.000 0.000 0.296 64 F C 2.632 178.154 175.800 -0.464 0.000 1.111 64 F CA 2.461 59.711 58.000 -1.251 0.000 1.224 64 F CB -0.847 37.452 39.000 -1.170 0.000 0.991 64 F HN 0.298 nan 8.300 nan 0.000 0.471 65 T N -2.268 111.918 114.554 -0.613 0.000 2.962 65 T HA -0.114 4.236 4.350 0.000 0.000 0.270 65 T C 1.483 175.887 174.700 -0.493 0.000 1.088 65 T CA 1.247 62.964 62.100 -0.638 0.000 1.127 65 T CB -0.544 68.142 68.868 -0.304 0.000 0.883 65 T HN 0.212 nan 8.240 nan 0.000 0.493 66 D N 0.561 120.758 120.400 -0.338 0.000 2.085 66 D HA -0.032 4.608 4.640 0.000 0.000 0.199 66 D C 1.458 177.644 176.300 -0.190 0.000 0.981 66 D CA 0.822 54.696 54.000 -0.211 0.000 0.834 66 D CB -0.726 40.017 40.800 -0.095 0.000 0.992 66 D HN 0.543 nan 8.370 nan 0.000 0.457 67 W N 2.056 123.176 121.300 -0.300 0.000 2.290 67 W HA -0.237 4.423 4.660 0.000 0.000 0.318 67 W C 2.005 178.373 176.519 -0.253 0.000 1.248 67 W CA 1.491 58.752 57.345 -0.141 0.000 1.263 67 W CB -0.649 28.832 29.460 0.036 0.000 1.147 67 W HN -0.049 nan 8.180 nan 0.000 0.494 68 L N 0.281 121.052 121.223 -0.752 0.000 2.089 68 L HA -0.281 4.059 4.340 0.000 0.000 0.213 68 L C 1.932 178.107 176.870 -1.159 0.000 1.079 68 L CA 2.026 56.087 54.840 -1.299 0.000 0.758 68 L CB -0.603 40.823 42.059 -1.055 0.000 0.891 68 L HN 0.029 nan 8.230 nan 0.000 0.433 69 K N -1.068 118.947 120.400 -0.643 0.000 2.373 69 K HA 0.082 4.402 4.320 0.000 0.000 0.202 69 K C 0.652 177.094 176.600 -0.263 0.000 1.025 69 K CA -0.152 55.883 56.287 -0.419 0.000 1.115 69 K CB 0.524 32.841 32.500 -0.306 0.000 0.858 69 K HN 0.249 nan 8.250 nan 0.000 0.525 70 S N -0.115 115.434 115.700 -0.251 0.000 2.652 70 S HA 0.141 4.611 4.470 0.000 0.000 0.270 70 S C 0.522 175.094 174.600 -0.047 0.000 1.243 70 S CA -0.663 57.477 58.200 -0.100 0.000 0.999 70 S CB 1.208 64.398 63.200 -0.015 0.000 0.973 70 S HN -0.034 nan 8.310 nan 0.000 0.544 71 D N 0.615 121.012 120.400 -0.004 0.000 2.219 71 D HA -0.035 4.605 4.640 0.000 0.000 0.205 71 D C 1.890 178.213 176.300 0.038 0.000 0.970 71 D CA 0.545 54.551 54.000 0.010 0.000 0.851 71 D CB -0.420 40.387 40.800 0.012 0.000 0.943 71 D HN 0.333 nan 8.370 nan 0.000 0.488 72 V N 0.573 120.537 119.914 0.083 0.000 2.295 72 V HA -0.228 3.892 4.120 0.000 0.000 0.246 72 V C 2.093 178.276 176.094 0.148 0.000 1.049 72 V CA 1.246 63.644 62.300 0.163 0.000 1.024 72 V CB -0.528 31.469 31.823 0.290 0.000 0.648 72 V HN 0.133 nan 8.190 nan 0.000 0.447 73 F N 1.151 120.972 119.950 -0.215 0.000 2.126 73 F HA -0.216 4.311 4.527 0.000 0.000 0.299 73 F C 2.383 178.129 175.800 -0.090 0.000 1.096 73 F CA 1.951 59.711 58.000 -0.399 0.000 1.255 73 F CB -0.190 38.248 39.000 -0.937 0.000 0.997 73 F HN 0.030 nan 8.300 nan 0.000 0.479 74 K N 0.175 120.608 120.400 0.055 0.000 2.097 74 K HA -0.142 4.178 4.320 0.000 0.000 0.206 74 K C 2.305 178.823 176.600 -0.138 0.000 1.049 74 K CA 1.187 57.463 56.287 -0.019 0.000 0.933 74 K CB -0.567 31.931 32.500 -0.002 0.000 0.717 74 K HN 0.356 nan 8.250 nan 0.000 0.442 75 A N 1.593 124.341 122.820 -0.119 0.000 1.908 75 A HA -0.146 4.174 4.320 0.000 0.000 0.218 75 A C 2.383 179.718 177.584 -0.415 0.000 1.181 75 A CA 1.917 53.850 52.037 -0.174 0.000 0.627 75 A CB -0.701 18.278 19.000 -0.035 0.000 0.818 75 A HN 0.342 nan 8.150 nan 0.000 0.445 76 A N -1.121 121.431 122.820 -0.448 0.000 1.930 76 A HA -0.093 4.227 4.320 0.000 0.000 0.217 76 A C 1.698 178.761 177.584 -0.869 0.000 1.175 76 A CA 1.665 53.218 52.037 -0.806 0.000 0.627 76 A CB -0.617 18.047 19.000 -0.560 0.000 0.815 76 A HN 0.677 nan 8.150 nan 0.000 0.443 77 H N -1.496 117.270 119.070 -0.507 0.000 2.505 77 H HA 0.236 4.792 4.556 0.000 0.000 0.286 77 H C 1.624 176.770 175.328 -0.303 0.000 1.072 77 H CA -0.132 55.669 56.048 -0.412 0.000 1.141 77 H CB 0.497 29.931 29.762 -0.546 0.000 1.550 77 H HN 0.259 nan 8.280 nan 0.000 0.547 78 K N 0.381 120.594 120.400 -0.311 0.000 2.009 78 K HA -0.144 4.177 4.320 0.000 0.000 0.210 78 K C 0.474 176.848 176.600 -0.378 0.000 1.049 78 K CA 1.543 57.599 56.287 -0.386 0.000 0.929 78 K CB 0.002 32.141 32.500 -0.603 0.000 0.714 78 K HN 0.571 nan 8.250 nan 0.000 0.440 79 H N -0.875 118.131 119.070 -0.108 0.000 2.529 79 H HA 0.083 4.639 4.556 0.000 0.000 0.277 79 H C -0.031 175.261 175.328 -0.059 0.000 1.004 79 H CA -0.455 55.548 56.048 -0.074 0.000 1.167 79 H CB 0.582 30.299 29.762 -0.075 0.000 1.445 79 H HN -0.053 nan 8.280 nan 0.000 0.554 80 V N -0.008 119.912 119.914 0.009 0.000 2.432 80 V HA 0.523 4.643 4.120 0.000 0.000 0.275 80 V C -0.140 175.977 176.094 0.038 0.000 1.043 80 V CA -0.751 61.563 62.300 0.024 0.000 0.925 80 V CB 1.398 33.235 31.823 0.023 0.000 0.985 80 V HN 0.152 nan 8.190 nan 0.000 0.466 81 R N 3.641 124.166 120.500 0.042 0.000 2.807 81 R HA 0.689 5.029 4.340 0.000 0.000 0.276 81 R C 0.033 176.356 176.300 0.039 0.000 0.979 81 R CA 0.100 56.223 56.100 0.037 0.000 0.928 81 R CB 2.288 32.608 30.300 0.033 0.000 1.191 81 R HN 1.093 nan 8.270 nan 0.000 0.471 82 S N 0.419 116.139 115.700 0.033 0.000 2.669 82 S HA 0.219 4.689 4.470 0.000 0.000 0.270 82 S C 0.884 175.497 174.600 0.022 0.000 1.225 82 S CA -0.675 57.541 58.200 0.028 0.000 0.991 82 S CB 1.384 64.597 63.200 0.022 0.000 0.987 82 S HN 0.679 nan 8.310 nan 0.000 0.552 83 K N 0.597 121.007 120.400 0.018 0.000 2.147 83 K HA -0.166 4.154 4.320 0.000 0.000 0.205 83 K C 2.054 178.664 176.600 0.017 0.000 1.049 83 K CA 1.233 57.531 56.287 0.019 0.000 0.936 83 K CB -0.311 32.200 32.500 0.018 0.000 0.722 83 K HN 0.682 nan 8.250 nan 0.000 0.446 84 N N 1.077 119.784 118.700 0.012 0.000 2.149 84 N HA -0.194 4.546 4.740 0.000 0.000 0.188 84 N C 0.963 176.480 175.510 0.012 0.000 1.019 84 N CA 1.567 54.624 53.050 0.011 0.000 0.857 84 N CB 0.170 38.661 38.487 0.007 0.000 0.997 84 N HN 0.392 nan 8.380 nan 0.000 0.426 85 E N -1.045 119.164 120.200 0.014 0.000 2.276 85 E HA 0.013 4.363 4.350 0.000 0.000 0.193 85 E C -0.349 176.261 176.600 0.016 0.000 0.983 85 E CA 0.219 56.627 56.400 0.014 0.000 0.861 85 E CB 0.422 30.130 29.700 0.014 0.000 0.817 85 E HN 0.169 nan 8.360 nan 0.000 0.485 86 D N 0.049 120.460 120.400 0.019 0.000 2.736 86 D HA 0.025 4.665 4.640 0.000 0.000 0.243 86 D C 0.176 176.489 176.300 0.021 0.000 1.304 86 D CA -0.222 53.789 54.000 0.020 0.000 0.934 86 D CB 1.342 42.155 40.800 0.022 0.000 1.382 86 D HN -0.245 nan 8.370 nan 0.000 0.571 87 E N 1.555 121.767 120.200 0.020 0.000 2.265 87 E HA -0.114 4.236 4.350 0.000 0.000 0.196 87 E C 1.244 177.860 176.600 0.027 0.000 0.996 87 E CA 0.769 57.183 56.400 0.023 0.000 0.832 87 E CB 0.336 30.048 29.700 0.021 0.000 0.756 87 E HN 0.531 nan 8.360 nan 0.000 0.491 88 S N -0.398 115.317 115.700 0.024 0.000 2.522 88 S HA -0.003 4.467 4.470 0.000 0.000 0.227 88 S C 1.250 175.868 174.600 0.031 0.000 0.986 88 S CA 0.139 58.355 58.200 0.026 0.000 0.929 88 S CB -0.008 63.204 63.200 0.020 0.000 0.769 88 S HN 0.056 nan 8.310 nan 0.000 0.529 89 S N 3.545 119.263 115.700 0.031 0.000 2.537 89 S HA 0.208 4.678 4.470 0.000 0.000 0.286 89 S C -1.403 173.223 174.600 0.044 0.000 1.299 89 S CA -1.180 57.041 58.200 0.036 0.000 1.067 89 S CB 0.837 64.058 63.200 0.034 0.000 0.864 89 S HN 0.244 nan 8.310 nan 0.000 0.494 90 P HA 0.157 nan 4.420 nan 0.000 0.245 90 P C -0.086 177.249 177.300 0.057 0.000 1.212 90 P CA 0.280 63.419 63.100 0.064 0.000 0.774 90 P CB -0.149 31.595 31.700 0.072 0.000 0.999 91 I N 0.926 121.522 120.570 0.044 0.000 2.322 91 I HA 0.052 4.222 4.170 0.000 0.000 0.292 91 I C 1.607 177.716 176.117 -0.013 0.000 1.060 91 I CA -0.460 60.857 61.300 0.027 0.000 1.309 91 I CB 0.658 38.687 38.000 0.048 0.000 1.415 91 I HN -0.214 nan 8.210 nan 0.000 0.492 92 I N 4.354 124.880 120.570 -0.074 0.000 2.585 92 I HA 0.089 4.259 4.170 0.000 0.000 0.254 92 I C 0.754 176.778 176.117 -0.155 0.000 1.129 92 I CA 0.968 62.169 61.300 -0.165 0.000 1.455 92 I CB -0.971 36.770 38.000 -0.432 0.000 1.111 92 I HN 0.628 nan 8.210 nan 0.000 0.433 93 N N 0.970 119.594 118.700 -0.127 0.000 2.859 93 N HA 0.226 4.966 4.740 0.000 0.000 0.250 93 N C -1.719 173.773 175.510 -0.031 0.000 1.341 93 N CA -0.622 52.377 53.050 -0.085 0.000 0.881 93 N CB 1.464 39.875 38.487 -0.128 0.000 1.516 93 N HN 0.138 nan 8.380 nan 0.000 0.503 94 N N 0.833 119.533 118.700 -0.000 0.000 2.277 94 N HA 0.427 5.167 4.740 0.000 0.000 0.286 94 N C -1.574 173.959 175.510 0.038 0.000 1.140 94 N CA -0.579 52.492 53.050 0.036 0.000 0.799 94 N CB 2.449 40.976 38.487 0.067 0.000 1.596 94 N HN 0.411 nan 8.380 nan 0.000 0.473 95 K N 0.995 121.427 120.400 0.054 0.000 2.464 95 K HA 0.468 4.788 4.320 0.000 0.000 0.253 95 K C -1.415 175.230 176.600 0.076 0.000 0.933 95 K CA -0.778 55.539 56.287 0.050 0.000 0.801 95 K CB 2.757 35.277 32.500 0.034 0.000 1.271 95 K HN 0.372 nan 8.250 nan 0.000 0.430 96 V N 4.627 124.584 119.914 0.073 0.000 2.417 96 V HA 0.471 4.591 4.120 0.000 0.000 0.291 96 V C -0.614 175.496 176.094 0.026 0.000 1.024 96 V CA -0.809 61.549 62.300 0.096 0.000 0.861 96 V CB 1.290 33.206 31.823 0.155 0.000 0.985 96 V HN 0.556 nan 8.190 nan 0.000 0.436 97 I N 4.137 124.696 120.570 -0.019 0.000 2.545 97 I HA 0.677 4.847 4.170 0.000 0.000 0.292 97 I C 0.267 176.170 176.117 -0.357 0.000 1.040 97 I CA -0.113 61.070 61.300 -0.195 0.000 1.068 97 I CB 2.458 40.337 38.000 -0.202 0.000 1.251 97 I HN 0.751 nan 8.210 nan 0.000 0.424 98 T N 1.264 115.499 114.554 -0.531 0.000 2.924 98 T HA 0.824 5.174 4.350 0.000 0.000 0.291 98 T C -1.091 173.128 174.700 -0.801 0.000 1.045 98 T CA -0.804 60.947 62.100 -0.582 0.000 1.015 98 T CB 1.472 70.203 68.868 -0.229 0.000 1.103 98 T HN 0.348 nan 8.240 nan 0.000 0.496 99 Y N -0.828 119.171 120.300 -0.503 0.000 2.544 99 Y HA 0.450 5.001 4.550 0.000 0.000 0.342 99 Y C -0.588 175.139 175.900 -0.288 0.000 1.062 99 Y CA -1.323 56.599 58.100 -0.296 0.000 1.023 99 Y CB 1.689 40.007 38.460 -0.235 0.000 1.308 99 Y HN 0.591 nan 8.280 nan 0.000 0.457 100 D N 2.565 123.022 120.400 0.095 0.000 2.304 100 D HA 0.308 4.948 4.640 0.000 0.000 0.250 100 D C -0.305 176.052 176.300 0.095 0.000 1.107 100 D CA 0.148 54.229 54.000 0.134 0.000 0.885 100 D CB 1.304 42.188 40.800 0.140 0.000 1.192 100 D HN 0.397 nan 8.370 nan 0.000 0.436 101 I N 1.749 122.372 120.570 0.087 0.000 2.312 101 I HA 0.175 4.345 4.170 0.000 0.000 0.291 101 I C 1.591 177.752 176.117 0.073 0.000 1.031 101 I CA -0.190 61.140 61.300 0.050 0.000 1.293 101 I CB 1.487 39.501 38.000 0.023 0.000 1.403 101 I HN 0.455 nan 8.210 nan 0.000 0.484 102 G N 5.837 114.686 108.800 0.082 0.000 2.662 102 G HA2 -0.064 3.896 3.960 0.000 0.000 0.212 102 G HA3 -0.064 3.896 3.960 0.000 0.000 0.212 102 G C -0.103 174.901 174.900 0.174 0.000 1.141 102 G CA 0.402 45.568 45.100 0.110 0.000 0.797 102 G HN 0.512 nan 8.290 nan 0.000 0.531 103 Y N 0.964 121.272 120.300 0.014 0.000 2.519 103 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 103 Y C -0.926 174.986 175.900 0.020 0.000 1.089 103 Y CA -1.374 56.736 58.100 0.017 0.000 1.025 103 Y CB 1.852 40.318 38.460 0.009 0.000 1.318 103 Y HN 0.148 nan 8.280 nan 0.000 0.452 104 S N 4.424 119.672 115.700 -0.753 0.000 2.546 104 S HA 0.720 5.190 4.470 0.000 0.000 0.274 104 S C -2.110 172.127 174.600 -0.604 0.000 1.121 104 S CA -0.725 57.176 58.200 -0.499 0.000 0.887 104 S CB 2.391 65.456 63.200 -0.225 0.000 1.094 104 S HN 0.834 nan 8.310 nan 0.000 0.474 105 Y N 2.652 122.727 120.300 -0.375 0.000 2.362 105 Y HA 0.623 5.173 4.550 -0.000 0.000 0.326 105 Y C -1.867 173.981 175.900 -0.086 0.000 1.083 105 Y CA -1.298 56.681 58.100 -0.202 0.000 1.073 105 Y CB 1.642 40.080 38.460 -0.036 0.000 1.211 105 Y HN 0.789 nan 8.280 nan 0.000 0.433 106 M N 6.760 126.103 119.600 -0.428 0.000 2.167 106 M HA 0.365 4.845 4.480 0.000 0.000 0.333 106 M C -0.247 175.665 176.300 -0.647 0.000 1.030 106 M CA -0.592 54.430 55.300 -0.463 0.000 0.963 106 M CB 1.594 34.068 32.600 -0.211 0.000 1.589 106 M HN 0.696 nan 8.290 nan 0.000 0.431 107 K N 0.000 119.995 120.400 -0.675 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 55.983 56.287 -0.507 0.000 0.838 107 K CB 0.000 32.268 32.500 -0.386 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543