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 3ncp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIVRA EKFPEVKAAL EERGFYGMTV TDVKGRGQQG GXXXXXXXXX DATA SEQUENCE MEVTLLPKVK LEIVVKDDAV EEVIGLIVNS AFTGSPGDGK IFIIPVEDVV DATA SEQUENCE RIRTGERGDD SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 2.142 122.548 120.400 0.010 0.000 2.468 2 K HA 0.474 4.794 4.320 0.000 0.000 0.252 2 K C -1.347 175.257 176.600 0.006 0.000 0.932 2 K CA -0.761 55.531 56.287 0.007 0.000 0.794 2 K CB 2.964 35.465 32.500 0.001 0.000 1.241 2 K HN 0.592 nan 8.250 nan 0.000 0.428 3 K N 3.806 124.216 120.400 0.016 0.000 2.285 3 K HA 0.223 4.544 4.320 0.000 0.000 0.286 3 K C -0.420 176.195 176.600 0.025 0.000 1.072 3 K CA -0.529 55.770 56.287 0.021 0.000 0.913 3 K CB 0.451 32.969 32.500 0.030 0.000 1.067 3 K HN 0.414 nan 8.250 nan 0.000 0.479 4 I N 4.204 124.777 120.570 0.006 0.000 2.312 4 I HA 0.205 4.375 4.170 0.000 0.000 0.291 4 I C 0.091 176.222 176.117 0.022 0.000 1.031 4 I CA -0.131 61.168 61.300 -0.002 0.000 1.293 4 I CB 0.858 38.824 38.000 -0.057 0.000 1.403 4 I HN 0.669 nan 8.210 nan 0.000 0.484 5 E N 4.927 125.164 120.200 0.062 0.000 2.155 5 E HA 0.724 5.074 4.350 0.000 0.000 0.264 5 E C -1.197 175.425 176.600 0.036 0.000 0.886 5 E CA -0.556 55.902 56.400 0.096 0.000 0.752 5 E CB 1.887 31.705 29.700 0.196 0.000 1.133 5 E HN 0.761 nan 8.360 nan 0.000 0.414 6 A N 4.281 127.100 122.820 -0.002 0.000 2.414 6 A HA 0.643 4.964 4.320 0.000 0.000 0.306 6 A C -1.261 176.308 177.584 -0.025 0.000 1.054 6 A CA -0.676 51.314 52.037 -0.078 0.000 0.724 6 A CB 0.872 19.828 19.000 -0.073 0.000 1.267 6 A HN 0.546 nan 8.150 nan 0.000 0.418 7 I N 2.382 122.920 120.570 -0.053 0.000 2.382 7 I HA 0.485 4.655 4.170 0.000 0.000 0.285 7 I C 0.227 176.336 176.117 -0.014 0.000 1.007 7 I CA -0.374 60.921 61.300 -0.009 0.000 1.142 7 I CB 1.615 39.632 38.000 0.027 0.000 1.289 7 I HN 0.591 nan 8.210 nan 0.000 0.453 8 V N 2.994 122.917 119.914 0.015 0.000 3.181 8 V HA 0.668 4.789 4.120 0.000 0.000 0.314 8 V C 0.160 176.276 176.094 0.036 0.000 1.173 8 V CA -1.240 61.080 62.300 0.033 0.000 1.052 8 V CB 1.627 33.496 31.823 0.078 0.000 1.123 8 V HN 0.574 nan 8.190 nan 0.000 0.454 9 R N 0.591 121.115 120.500 0.039 0.000 2.543 9 R HA 0.514 4.854 4.340 0.000 0.000 0.277 9 R C 1.341 177.686 176.300 0.075 0.000 1.074 9 R CA 0.264 56.385 56.100 0.035 0.000 1.076 9 R CB 1.150 31.459 30.300 0.016 0.000 0.993 9 R HN 0.984 nan 8.270 nan 0.000 0.459 10 A N 3.079 125.933 122.820 0.057 0.000 2.015 10 A HA -0.171 4.150 4.320 0.000 0.000 0.219 10 A C 1.469 179.119 177.584 0.109 0.000 1.163 10 A CA 1.331 53.417 52.037 0.083 0.000 0.646 10 A CB -0.153 18.868 19.000 0.035 0.000 0.806 10 A HN 0.796 nan 8.150 nan 0.000 0.448 11 E N 0.167 120.406 120.200 0.065 0.000 2.216 11 E HA -0.056 4.294 4.350 0.000 0.000 0.192 11 E C 1.632 178.262 176.600 0.049 0.000 0.988 11 E CA 0.931 57.360 56.400 0.049 0.000 0.834 11 E CB -0.003 29.709 29.700 0.020 0.000 0.772 11 E HN 0.348 nan 8.360 nan 0.000 0.479 12 K N -0.102 120.332 120.400 0.058 0.000 2.356 12 K HA 0.079 4.399 4.320 0.000 0.000 0.195 12 K C 1.609 178.244 176.600 0.058 0.000 1.037 12 K CA 0.070 56.382 56.287 0.041 0.000 1.014 12 K CB -0.156 32.359 32.500 0.026 0.000 0.815 12 K HN 0.135 nan 8.250 nan 0.000 0.507 13 F N 3.435 123.384 119.950 -0.003 0.000 2.065 13 F HA -0.154 4.374 4.527 0.001 0.000 0.298 13 F C -1.042 174.762 175.800 0.007 0.000 1.112 13 F CA 1.194 59.195 58.000 0.002 0.000 1.212 13 F CB -1.246 37.756 39.000 0.003 0.000 0.975 13 F HN 0.007 nan 8.300 nan 0.000 0.476 14 P HA -0.212 nan 4.420 nan 0.000 0.217 14 P C 1.276 178.413 177.300 -0.271 0.000 1.151 14 P CA 2.335 65.270 63.100 -0.275 0.000 0.849 14 P CB -0.099 31.559 31.700 -0.070 0.000 0.787 15 E N -0.993 119.099 120.200 -0.180 0.000 2.076 15 E HA -0.084 4.266 4.350 0.000 0.000 0.190 15 E C 1.992 178.498 176.600 -0.157 0.000 0.979 15 E CA 0.721 57.045 56.400 -0.126 0.000 0.807 15 E CB -0.505 29.159 29.700 -0.061 0.000 0.761 15 E HN -0.020 nan 8.360 nan 0.000 0.454 16 V N 1.816 121.616 119.914 -0.190 0.000 2.252 16 V HA -0.354 3.766 4.120 0.000 0.000 0.249 16 V C 2.366 178.323 176.094 -0.228 0.000 1.056 16 V CA 2.207 64.410 62.300 -0.162 0.000 1.022 16 V CB -0.510 31.268 31.823 -0.075 0.000 0.641 16 V HN 0.208 nan 8.190 nan 0.000 0.445 17 K N 0.181 120.300 120.400 -0.468 0.000 2.009 17 K HA -0.213 4.107 4.320 0.000 0.000 0.210 17 K C 2.242 178.732 176.600 -0.184 0.000 1.049 17 K CA 1.756 57.823 56.287 -0.367 0.000 0.929 17 K CB -0.507 31.646 32.500 -0.577 0.000 0.714 17 K HN 0.415 nan 8.250 nan 0.000 0.440 18 A N 0.899 123.617 122.820 -0.169 0.000 1.917 18 A HA -0.183 4.137 4.320 0.000 0.000 0.219 18 A C 2.334 179.874 177.584 -0.074 0.000 1.182 18 A CA 2.156 54.138 52.037 -0.093 0.000 0.633 18 A CB -0.997 17.956 19.000 -0.078 0.000 0.819 18 A HN 0.529 nan 8.150 nan 0.000 0.448 19 A N -0.711 122.064 122.820 -0.075 0.000 1.940 19 A HA -0.037 4.283 4.320 0.000 0.000 0.219 19 A C 2.041 179.607 177.584 -0.030 0.000 1.176 19 A CA 1.661 53.671 52.037 -0.045 0.000 0.631 19 A CB -0.397 18.581 19.000 -0.038 0.000 0.814 19 A HN 0.401 nan 8.150 nan 0.000 0.446 20 L N -0.493 120.706 121.223 -0.040 0.000 2.131 20 L HA -0.067 4.273 4.340 0.000 0.000 0.206 20 L C 2.326 179.112 176.870 -0.140 0.000 1.087 20 L CA 1.787 56.627 54.840 -0.000 0.000 0.767 20 L CB -1.613 40.450 42.059 0.007 0.000 0.917 20 L HN 0.516 nan 8.230 nan 0.000 0.441 21 E N 0.075 120.151 120.200 -0.208 0.000 2.150 21 E HA -0.234 4.116 4.350 0.000 0.000 0.193 21 E C 1.924 178.368 176.600 -0.261 0.000 0.985 21 E CA 1.149 57.323 56.400 -0.377 0.000 0.814 21 E CB 0.075 29.742 29.700 -0.055 0.000 0.752 21 E HN 0.635 nan 8.360 nan 0.000 0.466 22 E N 1.029 121.159 120.200 -0.117 0.000 2.106 22 E HA -0.163 4.187 4.350 0.000 0.000 0.192 22 E C 1.735 178.274 176.600 -0.101 0.000 0.984 22 E CA 0.827 57.189 56.400 -0.064 0.000 0.806 22 E CB -0.090 29.590 29.700 -0.033 0.000 0.750 22 E HN 0.034 nan 8.360 nan 0.000 0.458 23 R N 0.090 120.506 120.500 -0.139 0.000 2.335 23 R HA 0.109 4.449 4.340 0.000 0.000 0.223 23 R C 0.718 176.731 176.300 -0.478 0.000 0.940 23 R CA 0.518 56.510 56.100 -0.180 0.000 1.086 23 R CB 0.426 30.728 30.300 0.003 0.000 1.073 23 R HN 0.497 nan 8.270 nan 0.000 0.504 24 G N 0.691 109.182 108.800 -0.514 0.000 2.179 24 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 24 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 24 G C 0.105 174.525 174.900 -0.801 0.000 0.977 24 G CA -0.291 44.460 45.100 -0.581 0.000 0.641 24 G HN 0.342 nan 8.290 nan 0.000 0.533 25 F N 1.512 121.183 119.950 -0.465 0.000 2.605 25 F HA 0.531 5.058 4.527 0.000 0.000 0.352 25 F C 0.844 176.424 175.800 -0.368 0.000 1.236 25 F CA -0.825 56.996 58.000 -0.298 0.000 1.267 25 F CB -0.166 38.737 39.000 -0.162 0.000 1.632 25 F HN 0.143 nan 8.300 nan 0.000 0.639 26 Y N -0.355 120.023 120.300 0.130 0.000 2.432 26 Y HA 0.609 5.159 4.550 -0.000 0.000 0.322 26 Y C 1.190 177.157 175.900 0.112 0.000 1.246 26 Y CA -0.739 57.416 58.100 0.093 0.000 1.268 26 Y CB 1.537 40.023 38.460 0.042 0.000 1.276 26 Y HN 0.478 nan 8.280 nan 0.000 0.499 27 G N 0.514 109.459 108.800 0.242 0.000 2.148 27 G HA2 -0.227 3.733 3.960 0.000 0.000 0.203 27 G HA3 -0.227 3.733 3.960 0.000 0.000 0.203 27 G C -0.165 174.813 174.900 0.129 0.000 0.993 27 G CA -0.134 45.065 45.100 0.164 0.000 0.661 27 G HN 0.645 nan 8.290 nan 0.000 0.518 28 M N 0.294 119.976 119.600 0.136 0.000 2.250 28 M HA 0.753 5.233 4.480 0.000 0.000 0.344 28 M C -0.185 176.178 176.300 0.104 0.000 1.150 28 M CA 0.073 55.442 55.300 0.116 0.000 1.147 28 M CB 1.155 33.838 32.600 0.138 0.000 1.498 28 M HN -0.015 nan 8.290 nan 0.000 0.461 29 T N 2.904 117.504 114.554 0.076 0.000 2.797 29 T HA 0.613 4.964 4.350 0.000 0.000 0.279 29 T C -0.580 174.137 174.700 0.027 0.000 0.991 29 T CA -0.682 61.448 62.100 0.050 0.000 0.979 29 T CB 1.518 70.408 68.868 0.036 0.000 0.943 29 T HN 0.561 nan 8.240 nan 0.000 0.444 30 V N 3.475 123.384 119.914 -0.007 0.000 2.459 30 V HA 0.613 4.733 4.120 0.000 0.000 0.295 30 V C 0.083 176.116 176.094 -0.102 0.000 1.029 30 V CA -0.674 61.566 62.300 -0.100 0.000 0.874 30 V CB 1.878 33.584 31.823 -0.195 0.000 0.985 30 V HN 0.985 nan 8.190 nan 0.000 0.438 31 T N 2.896 117.381 114.554 -0.114 0.000 2.861 31 T HA 0.361 4.711 4.350 0.000 0.000 0.287 31 T C -0.850 173.785 174.700 -0.108 0.000 1.003 31 T CA -0.596 61.453 62.100 -0.084 0.000 0.977 31 T CB 1.431 70.272 68.868 -0.044 0.000 0.996 31 T HN 0.613 nan 8.240 nan 0.000 0.448 32 D N 2.551 122.898 120.400 -0.089 0.000 2.351 32 D HA 0.434 5.074 4.640 0.000 0.000 0.251 32 D C 0.390 176.661 176.300 -0.049 0.000 1.137 32 D CA 0.027 53.980 54.000 -0.078 0.000 0.879 32 D CB 1.540 42.304 40.800 -0.061 0.000 1.181 32 D HN 0.406 nan 8.370 nan 0.000 0.448 33 V N -0.408 119.481 119.914 -0.041 0.000 3.105 33 V HA 0.691 4.811 4.120 0.000 0.000 0.311 33 V C -0.791 175.294 176.094 -0.014 0.000 1.287 33 V CA -1.011 61.277 62.300 -0.021 0.000 1.066 33 V CB 2.106 33.923 31.823 -0.010 0.000 1.105 33 V HN 0.195 nan 8.190 nan 0.000 0.462 34 K N 0.019 120.416 120.400 -0.005 0.000 2.397 34 K HA 0.824 5.144 4.320 0.000 0.000 0.253 34 K C -0.158 176.446 176.600 0.007 0.000 0.932 34 K CA 0.432 56.718 56.287 -0.001 0.000 0.795 34 K CB 1.902 34.401 32.500 -0.002 0.000 1.159 34 K HN 1.298 nan 8.250 nan 0.000 0.424 35 G N 0.211 109.016 108.800 0.009 0.000 2.714 35 G HA2 0.927 4.887 3.960 0.000 0.000 0.292 35 G HA3 0.927 4.887 3.960 0.000 0.000 0.292 35 G C -1.214 173.695 174.900 0.014 0.000 1.308 35 G CA -0.383 44.727 45.100 0.017 0.000 0.964 35 G HN 0.706 nan 8.290 nan 0.000 0.484 36 R N -1.902 118.609 120.500 0.019 0.000 0.000 36 R HA 0.861 5.201 4.340 0.000 0.000 0.000 36 R C -0.361 nan 176.300 nan 0.000 0.000 36 R CA -0.045 56.064 56.100 0.016 0.000 0.000 36 R CB 0.615 30.927 30.300 0.019 0.000 0.000 36 R HN 2.599 nan 8.270 nan 0.000 0.000 37 G N 0.768 109.570 108.800 0.004 0.000 0.000 37 G HA2 0.485 4.445 3.960 0.000 0.000 0.000 37 G HA3 0.485 4.445 3.960 0.000 0.000 0.000 37 G C -0.517 174.383 174.900 -0.001 0.000 0.000 37 G CA -0.059 45.042 45.100 0.002 0.000 0.000 37 G HN 0.822 nan 8.290 nan 0.000 0.000 38 Q N -0.142 119.656 119.800 -0.002 0.000 2.587 38 Q HA -0.085 4.255 4.340 0.000 0.000 0.326 38 Q C 0.388 176.384 176.000 -0.007 0.000 1.344 38 Q CA 1.177 56.977 55.803 -0.005 0.000 1.051 38 Q CB 0.229 28.965 28.738 -0.004 0.000 1.318 38 Q HN 0.693 nan 8.270 nan 0.000 0.481 39 Q N 0.129 119.923 119.800 -0.009 0.000 2.456 39 Q HA 0.503 4.843 4.340 0.000 0.000 0.252 39 Q C -0.321 175.674 176.000 -0.010 0.000 1.042 39 Q CA -0.253 55.543 55.803 -0.012 0.000 0.766 39 Q CB 1.024 29.751 28.738 -0.018 0.000 1.196 39 Q HN 0.795 nan 8.270 nan 0.000 0.504 40 G N 1.263 110.059 108.800 -0.007 0.000 3.316 40 G HA2 0.243 4.203 3.960 0.000 0.000 0.445 40 G HA3 0.243 4.203 3.960 0.000 0.000 0.445 40 G C 0.194 175.091 174.900 -0.005 0.000 1.002 40 G CA -0.068 45.028 45.100 -0.006 0.000 0.818 40 G HN 1.455 nan 8.290 nan 0.000 0.404 52 E N 1.052 121.252 120.200 -0.000 0.000 2.301 52 E HA 0.487 4.837 4.350 0.000 0.000 0.275 52 E C -0.663 175.937 176.600 0.000 0.000 1.030 52 E CA -0.654 55.746 56.400 0.000 0.000 0.852 52 E CB 1.747 31.447 29.700 -0.000 0.000 1.060 52 E HN 0.634 nan 8.360 nan 0.000 0.401 53 V N 4.765 124.679 119.914 0.001 0.000 2.409 53 V HA 0.033 4.153 4.120 0.000 0.000 0.270 53 V C 0.060 176.154 176.094 0.001 0.000 1.019 53 V CA 0.363 62.664 62.300 0.001 0.000 1.066 53 V CB 0.488 32.312 31.823 0.003 0.000 1.021 53 V HN 0.666 nan 8.190 nan 0.000 0.476 54 T N 8.367 122.922 114.554 0.001 0.000 2.752 54 T HA 0.391 4.742 4.350 0.000 0.000 0.295 54 T C -0.114 174.586 174.700 0.001 0.000 0.923 54 T CA -0.372 61.728 62.100 0.000 0.000 1.112 54 T CB -0.406 68.462 68.868 -0.001 0.000 0.884 54 T HN 0.681 nan 8.240 nan 0.000 0.525 55 L N 6.196 127.419 121.223 0.001 0.000 2.367 55 L HA 0.458 4.798 4.340 0.000 0.000 0.275 55 L C 0.084 176.954 176.870 0.000 0.000 1.129 55 L CA -0.364 54.478 54.840 0.002 0.000 0.839 55 L CB 0.513 42.573 42.059 0.002 0.000 1.133 55 L HN 0.456 nan 8.230 nan 0.000 0.453 56 L N 3.940 125.163 121.223 0.000 0.000 2.341 56 L HA 0.560 4.900 4.340 0.000 0.000 0.267 56 L C -2.356 174.512 176.870 -0.003 0.000 1.009 56 L CA -2.159 52.679 54.840 -0.002 0.000 0.819 56 L CB 2.009 44.066 42.059 -0.002 0.000 1.323 56 L HN 0.321 nan 8.230 nan 0.000 0.425 57 P HA 0.169 nan 4.420 nan 0.000 0.271 57 P C -1.083 176.211 177.300 -0.010 0.000 1.226 57 P CA -0.078 63.016 63.100 -0.010 0.000 0.765 57 P CB 0.609 32.303 31.700 -0.011 0.000 0.835 58 K N 1.677 122.068 120.400 -0.016 0.000 2.349 58 K HA 0.648 4.968 4.320 0.000 0.000 0.243 58 K C -0.932 175.642 176.600 -0.043 0.000 1.058 58 K CA -1.012 55.265 56.287 -0.016 0.000 0.871 58 K CB 1.643 34.140 32.500 -0.005 0.000 1.337 58 K HN 0.027 nan 8.250 nan 0.000 0.469 59 V N 1.454 121.336 119.914 -0.054 0.000 2.448 59 V HA 0.323 4.443 4.120 0.000 0.000 0.295 59 V C -0.272 175.764 176.094 -0.097 0.000 1.025 59 V CA -0.867 61.351 62.300 -0.137 0.000 0.859 59 V CB 1.715 33.382 31.823 -0.260 0.000 0.988 59 V HN 0.538 nan 8.190 nan 0.000 0.431 60 K N 6.278 126.614 120.400 -0.106 0.000 2.263 60 K HA 0.550 4.870 4.320 0.000 0.000 0.272 60 K C -0.941 175.624 176.600 -0.059 0.000 1.033 60 K CA -0.612 55.646 56.287 -0.048 0.000 0.884 60 K CB 0.949 33.440 32.500 -0.016 0.000 1.107 60 K HN 0.614 nan 8.250 nan 0.000 0.460 61 L N 1.734 122.958 121.223 0.002 0.000 2.317 61 L HA 0.588 4.929 4.340 0.000 0.000 0.281 61 L C -0.903 175.994 176.870 0.045 0.000 1.024 61 L CA -0.376 54.491 54.840 0.045 0.000 0.810 61 L CB 1.169 43.322 42.059 0.157 0.000 1.240 61 L HN 0.680 nan 8.230 nan 0.000 0.427 62 E N 4.248 124.476 120.200 0.045 0.000 2.182 62 E HA 0.577 4.927 4.350 0.000 0.000 0.258 62 E C -1.168 175.459 176.600 0.045 0.000 0.879 62 E CA -0.336 56.090 56.400 0.042 0.000 0.754 62 E CB 2.935 32.657 29.700 0.036 0.000 1.162 62 E HN 0.691 nan 8.360 nan 0.000 0.419 63 I N 3.421 124.009 120.570 0.030 0.000 2.468 63 I HA 0.259 4.430 4.170 0.000 0.000 0.285 63 I C -1.328 174.795 176.117 0.010 0.000 1.039 63 I CA -0.934 60.381 61.300 0.025 0.000 1.074 63 I CB 1.243 39.247 38.000 0.008 0.000 1.228 63 I HN 0.218 nan 8.210 nan 0.000 0.436 64 V N 8.224 128.155 119.914 0.029 0.000 2.348 64 V HA 0.392 4.512 4.120 0.000 0.000 0.270 64 V C 0.121 176.235 176.094 0.034 0.000 1.037 64 V CA -0.346 61.970 62.300 0.025 0.000 0.872 64 V CB 1.102 32.944 31.823 0.033 0.000 1.002 64 V HN 0.542 nan 8.190 nan 0.000 0.464 65 V N 2.795 122.715 119.914 0.011 0.000 3.113 65 V HA 0.720 4.840 4.120 0.000 0.000 0.316 65 V C -0.157 175.958 176.094 0.034 0.000 1.125 65 V CA -1.509 60.809 62.300 0.030 0.000 1.026 65 V CB 1.834 33.625 31.823 -0.053 0.000 1.080 65 V HN 0.648 nan 8.190 nan 0.000 0.444 66 K N 1.014 121.453 120.400 0.065 0.000 2.336 66 K HA 0.173 4.494 4.320 0.000 0.000 0.262 66 K C 0.558 177.177 176.600 0.031 0.000 0.992 66 K CA 0.384 56.704 56.287 0.054 0.000 0.927 66 K CB 0.163 32.709 32.500 0.076 0.000 0.956 66 K HN 0.759 nan 8.250 nan 0.000 0.495 67 D N 1.528 121.942 120.400 0.024 0.000 2.149 67 D HA -0.173 4.468 4.640 0.000 0.000 0.198 67 D C 1.026 177.335 176.300 0.014 0.000 0.990 67 D CA 1.701 55.709 54.000 0.013 0.000 0.839 67 D CB -0.294 40.514 40.800 0.013 0.000 0.948 67 D HN 0.668 nan 8.370 nan 0.000 0.460 68 D N 0.567 120.984 120.400 0.029 0.000 2.178 68 D HA -0.069 4.571 4.640 0.000 0.000 0.202 68 D C 1.747 178.074 176.300 0.046 0.000 0.974 68 D CA 1.235 55.256 54.000 0.035 0.000 0.841 68 D CB -0.366 40.460 40.800 0.042 0.000 0.953 68 D HN 0.213 nan 8.370 nan 0.000 0.478 69 A N 0.538 123.395 122.820 0.060 0.000 2.119 69 A HA 0.088 4.408 4.320 0.000 0.000 0.216 69 A C 2.251 179.778 177.584 -0.094 0.000 1.152 69 A CA 0.368 52.443 52.037 0.063 0.000 0.708 69 A CB -0.550 18.552 19.000 0.171 0.000 0.805 69 A HN 0.169 nan 8.150 nan 0.000 0.460 70 V N 0.581 120.450 119.914 -0.075 0.000 2.252 70 V HA -0.285 3.835 4.120 0.000 0.000 0.249 70 V C 2.568 178.606 176.094 -0.094 0.000 1.056 70 V CA 2.352 64.594 62.300 -0.095 0.000 1.022 70 V CB -0.649 31.143 31.823 -0.052 0.000 0.641 70 V HN 0.529 nan 8.190 nan 0.000 0.445 71 E N -0.354 119.813 120.200 -0.055 0.000 2.106 71 E HA -0.219 4.131 4.350 0.000 0.000 0.192 71 E C 2.166 178.734 176.600 -0.053 0.000 0.984 71 E CA 1.255 57.628 56.400 -0.046 0.000 0.806 71 E CB -0.260 29.426 29.700 -0.023 0.000 0.750 71 E HN 0.767 nan 8.360 nan 0.000 0.458 72 E N 0.712 120.886 120.200 -0.044 0.000 2.038 72 E HA -0.167 4.183 4.350 0.000 0.000 0.195 72 E C 2.207 178.749 176.600 -0.097 0.000 1.000 72 E CA 1.693 58.082 56.400 -0.018 0.000 0.803 72 E CB 0.008 29.760 29.700 0.086 0.000 0.750 72 E HN 0.129 nan 8.360 nan 0.000 0.448 73 V N 0.438 120.191 119.914 -0.269 0.000 2.343 73 V HA -0.233 3.887 4.120 0.000 0.000 0.247 73 V C 2.146 178.131 176.094 -0.181 0.000 1.051 73 V CA 1.824 63.913 62.300 -0.352 0.000 1.036 73 V CB -0.464 30.973 31.823 -0.643 0.000 0.654 73 V HN 0.316 nan 8.190 nan 0.000 0.451 74 I N 1.563 122.052 120.570 -0.136 0.000 2.127 74 I HA -0.108 4.062 4.170 0.000 0.000 0.241 74 I C 2.869 178.944 176.117 -0.070 0.000 1.075 74 I CA 1.879 63.124 61.300 -0.091 0.000 1.334 74 I CB -1.272 36.683 38.000 -0.074 0.000 1.040 74 I HN 0.449 nan 8.210 nan 0.000 0.405 75 G N 1.108 109.871 108.800 -0.062 0.000 2.476 75 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 75 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 75 G C 1.713 176.589 174.900 -0.039 0.000 1.164 75 G CA 0.822 45.894 45.100 -0.047 0.000 0.768 75 G HN 0.273 nan 8.290 nan 0.000 0.560 76 L N -0.116 121.084 121.223 -0.039 0.000 1.994 76 L HA -0.039 4.301 4.340 0.000 0.000 0.208 76 L C 2.920 179.774 176.870 -0.028 0.000 1.071 76 L CA 0.871 55.696 54.840 -0.025 0.000 0.745 76 L CB -0.418 41.631 42.059 -0.016 0.000 0.892 76 L HN 0.214 nan 8.230 nan 0.000 0.431 77 I N -0.303 120.242 120.570 -0.041 0.000 2.142 77 I HA -0.264 3.906 4.170 0.000 0.000 0.240 77 I C 2.597 178.710 176.117 -0.007 0.000 1.078 77 I CA 1.566 62.849 61.300 -0.028 0.000 1.343 77 I CB -0.542 37.435 38.000 -0.039 0.000 1.046 77 I HN 0.180 nan 8.210 nan 0.000 0.405 78 V N -0.250 119.655 119.914 -0.015 0.000 2.282 78 V HA -0.325 3.795 4.120 0.000 0.000 0.249 78 V C 2.169 178.290 176.094 0.044 0.000 1.057 78 V CA 2.674 64.978 62.300 0.007 0.000 1.032 78 V CB -1.222 30.587 31.823 -0.022 0.000 0.645 78 V HN 0.470 nan 8.190 nan 0.000 0.447 79 N N 1.677 120.383 118.700 0.010 0.000 2.106 79 N HA -0.145 4.595 4.740 0.000 0.000 0.188 79 N C 1.882 177.434 175.510 0.070 0.000 1.029 79 N CA 2.028 55.090 53.050 0.019 0.000 0.848 79 N CB -0.406 38.072 38.487 -0.016 0.000 1.007 79 N HN 0.788 nan 8.380 nan 0.000 0.423 80 S N -1.349 114.373 115.700 0.038 0.000 2.461 80 S HA 0.179 4.649 4.470 0.000 0.000 0.228 80 S C 1.730 176.353 174.600 0.038 0.000 1.005 80 S CA 0.579 58.794 58.200 0.026 0.000 0.942 80 S CB -0.039 63.153 63.200 -0.014 0.000 0.776 80 S HN 0.392 nan 8.310 nan 0.000 0.514 81 A N 0.524 123.380 122.820 0.060 0.000 2.252 81 A HA 0.472 4.792 4.320 0.000 0.000 0.213 81 A C 0.422 178.049 177.584 0.072 0.000 1.188 81 A CA -0.564 51.506 52.037 0.054 0.000 0.863 81 A CB -0.398 18.627 19.000 0.042 0.000 0.893 81 A HN 0.538 nan 8.150 nan 0.000 0.495 82 F N 1.809 121.747 119.950 -0.019 0.000 2.518 82 F HA 0.351 4.878 4.527 -0.000 0.000 0.359 82 F C 1.297 177.090 175.800 -0.012 0.000 1.118 82 F CA 1.287 59.276 58.000 -0.018 0.000 1.287 82 F CB 1.154 40.142 39.000 -0.020 0.000 1.132 82 F HN 0.045 nan 8.300 nan 0.000 0.587 83 T N 0.496 114.421 114.554 -1.050 0.000 3.029 83 T HA 0.348 4.698 4.350 0.000 0.000 0.256 83 T C 1.233 175.278 174.700 -1.092 0.000 0.914 83 T CA 0.410 61.989 62.100 -0.867 0.000 0.880 83 T CB -0.008 68.640 68.868 -0.366 0.000 1.246 83 T HN 1.530 nan 8.240 nan 0.000 0.523 84 G N 1.427 109.486 108.800 -1.236 0.000 2.241 84 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 84 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 84 G C 0.207 174.987 174.900 -0.200 0.000 0.998 84 G CA 0.144 44.944 45.100 -0.500 0.000 0.621 84 G HN 0.909 nan 8.290 nan 0.000 0.519 85 S N 2.169 117.744 115.700 -0.209 0.000 2.616 85 S HA 0.612 5.082 4.470 0.000 0.000 0.277 85 S C -2.249 172.305 174.600 -0.077 0.000 1.234 85 S CA -1.010 57.126 58.200 -0.107 0.000 1.028 85 S CB 1.661 64.804 63.200 -0.095 0.000 0.988 85 S HN 0.223 nan 8.310 nan 0.000 0.522 86 P HA 0.242 nan 4.420 nan 0.000 0.264 86 P C 0.773 178.056 177.300 -0.029 0.000 1.183 86 P CA 0.908 63.992 63.100 -0.026 0.000 0.763 86 P CB 0.126 31.818 31.700 -0.014 0.000 0.807 87 G N 2.512 111.299 108.800 -0.022 0.000 2.138 87 G HA2 -0.187 3.773 3.960 0.000 0.000 0.193 87 G HA3 -0.187 3.773 3.960 0.000 0.000 0.193 87 G C 0.768 175.652 174.900 -0.026 0.000 0.998 87 G CA -0.053 45.035 45.100 -0.019 0.000 0.668 87 G HN 0.429 nan 8.290 nan 0.000 0.516 88 D N 0.534 120.913 120.400 -0.035 0.000 2.219 88 D HA 0.366 5.006 4.640 0.000 0.000 0.205 88 D C 1.800 178.087 176.300 -0.021 0.000 0.970 88 D CA 2.588 56.567 54.000 -0.036 0.000 0.851 88 D CB -0.017 40.761 40.800 -0.037 0.000 0.943 88 D HN 1.720 nan 8.370 nan 0.000 0.488 89 G N -0.547 108.238 108.800 -0.026 0.000 2.498 89 G HA2 -0.119 3.841 3.960 0.000 0.000 0.651 89 G HA3 -0.119 3.841 3.960 0.000 0.000 0.651 89 G C -0.914 173.930 174.900 -0.092 0.000 1.284 89 G CA -0.760 44.312 45.100 -0.046 0.000 0.950 89 G HN 0.140 nan 8.290 nan 0.000 0.511 90 K N -0.910 119.374 120.400 -0.192 0.000 2.443 90 K HA 0.752 5.072 4.320 0.000 0.000 0.251 90 K C -0.394 175.846 176.600 -0.601 0.000 0.972 90 K CA -0.902 55.161 56.287 -0.374 0.000 0.833 90 K CB 2.238 34.484 32.500 -0.423 0.000 1.317 90 K HN 0.488 nan 8.250 nan 0.000 0.441 91 I N 1.801 122.000 120.570 -0.618 0.000 2.474 91 I HA 0.441 4.611 4.170 0.000 0.000 0.294 91 I C -0.936 174.809 176.117 -0.621 0.000 1.005 91 I CA -0.800 60.197 61.300 -0.506 0.000 1.113 91 I CB 1.071 38.939 38.000 -0.219 0.000 1.289 91 I HN 0.387 nan 8.210 nan 0.000 0.436 92 F N 5.298 125.244 119.950 -0.007 0.000 2.540 92 F HA 0.504 5.031 4.527 0.000 0.000 0.317 92 F C -0.218 175.574 175.800 -0.013 0.000 1.104 92 F CA -1.055 56.941 58.000 -0.008 0.000 0.913 92 F CB 1.984 40.980 39.000 -0.006 0.000 1.170 92 F HN 0.109 nan 8.300 nan 0.000 0.450 93 I N 5.070 125.742 120.570 0.171 0.000 2.330 93 I HA 0.359 4.529 4.170 0.000 0.000 0.286 93 I C -0.306 175.856 176.117 0.075 0.000 1.025 93 I CA -0.793 60.556 61.300 0.082 0.000 1.197 93 I CB 0.627 38.655 38.000 0.046 0.000 1.358 93 I HN 0.489 nan 8.210 nan 0.000 0.467 94 I N 8.504 129.110 120.570 0.059 0.000 2.378 94 I HA 0.341 4.511 4.170 0.000 0.000 0.291 94 I C -2.088 174.042 176.117 0.022 0.000 0.992 94 I CA -1.913 59.409 61.300 0.036 0.000 1.154 94 I CB 2.159 40.180 38.000 0.035 0.000 1.315 94 I HN 0.296 nan 8.210 nan 0.000 0.448 95 P HA 0.051 nan 4.420 nan 0.000 0.267 95 P C -0.703 176.603 177.300 0.011 0.000 1.205 95 P CA -0.013 63.093 63.100 0.011 0.000 0.765 95 P CB 0.965 32.669 31.700 0.008 0.000 0.828 96 V N 4.681 124.603 119.914 0.012 0.000 2.326 96 V HA 0.116 4.236 4.120 0.000 0.000 0.281 96 V C 1.471 177.572 176.094 0.012 0.000 1.015 96 V CA -0.104 62.204 62.300 0.013 0.000 0.823 96 V CB 0.805 32.638 31.823 0.016 0.000 1.009 96 V HN 0.531 nan 8.190 nan 0.000 0.436 97 E N 2.207 122.413 120.200 0.010 0.000 2.268 97 E HA -0.058 4.293 4.350 0.000 0.000 0.195 97 E C 0.055 176.661 176.600 0.010 0.000 0.995 97 E CA 0.794 57.200 56.400 0.009 0.000 0.836 97 E CB 0.298 30.002 29.700 0.007 0.000 0.763 97 E HN 0.721 nan 8.360 nan 0.000 0.491 98 D N -1.798 118.609 120.400 0.012 0.000 2.720 98 D HA 0.150 4.790 4.640 0.000 0.000 0.239 98 D C -1.803 174.506 176.300 0.016 0.000 1.218 98 D CA -0.405 53.603 54.000 0.014 0.000 0.748 98 D CB 1.919 42.726 40.800 0.012 0.000 1.387 98 D HN -0.258 nan 8.370 nan 0.000 0.438 99 V N 1.578 121.503 119.914 0.018 0.000 2.487 99 V HA 0.604 4.724 4.120 0.000 0.000 0.298 99 V C -0.373 175.733 176.094 0.020 0.000 1.028 99 V CA -0.740 61.572 62.300 0.021 0.000 0.860 99 V CB 1.861 33.700 31.823 0.027 0.000 0.991 99 V HN 0.422 nan 8.190 nan 0.000 0.427 100 V N 4.941 124.866 119.914 0.019 0.000 2.350 100 V HA 0.451 4.571 4.120 0.000 0.000 0.285 100 V C 0.275 176.380 176.094 0.018 0.000 1.014 100 V CA -0.721 61.589 62.300 0.017 0.000 0.831 100 V CB 1.415 33.246 31.823 0.013 0.000 1.000 100 V HN 0.858 nan 8.190 nan 0.000 0.433 101 R N 3.983 124.494 120.500 0.019 0.000 2.288 101 R HA 0.330 4.671 4.340 0.000 0.000 0.330 101 R C 0.912 177.222 176.300 0.016 0.000 1.069 101 R CA -0.195 55.917 56.100 0.020 0.000 0.941 101 R CB 0.435 30.747 30.300 0.021 0.000 0.998 101 R HN 0.748 nan 8.270 nan 0.000 0.452 102 I N 3.767 124.346 120.570 0.015 0.000 2.118 102 I HA -0.366 3.804 4.170 0.000 0.000 0.241 102 I C 2.561 178.684 176.117 0.010 0.000 1.070 102 I CA 1.500 62.807 61.300 0.012 0.000 1.327 102 I CB -0.286 37.721 38.000 0.012 0.000 1.034 102 I HN 0.715 nan 8.210 nan 0.000 0.405 103 R N 0.369 120.875 120.500 0.010 0.000 2.113 103 R HA -0.234 4.106 4.340 0.000 0.000 0.244 103 R C 2.343 178.647 176.300 0.007 0.000 1.142 103 R CA 2.572 58.676 56.100 0.008 0.000 0.953 103 R CB -0.235 30.070 30.300 0.008 0.000 0.860 103 R HN 0.589 nan 8.270 nan 0.000 0.438 104 T N -5.439 109.120 114.554 0.009 0.000 3.046 104 T HA 0.245 4.595 4.350 0.000 0.000 0.242 104 T C 1.434 176.139 174.700 0.008 0.000 1.018 104 T CA 0.682 62.787 62.100 0.008 0.000 1.131 104 T CB 0.679 69.552 68.868 0.009 0.000 0.904 104 T HN 0.407 nan 8.240 nan 0.000 0.459 105 G N 2.160 110.965 108.800 0.009 0.000 2.175 105 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 105 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 105 G C -0.054 174.852 174.900 0.010 0.000 0.982 105 G CA 0.254 45.359 45.100 0.009 0.000 0.641 105 G HN 1.075 nan 8.290 nan 0.000 0.527 106 E N 0.205 120.412 120.200 0.011 0.000 2.392 106 E HA 0.687 5.037 4.350 0.000 0.000 0.256 106 E C 0.434 177.042 176.600 0.014 0.000 1.145 106 E CA -0.411 55.996 56.400 0.012 0.000 0.929 106 E CB 0.765 30.473 29.700 0.012 0.000 0.998 106 E HN 0.536 nan 8.360 nan 0.000 0.442 107 R N -0.166 120.342 120.500 0.014 0.000 2.885 107 R HA 0.683 5.023 4.340 0.000 0.000 0.260 107 R C -0.293 176.017 176.300 0.017 0.000 1.107 107 R CA -0.344 55.765 56.100 0.016 0.000 0.978 107 R CB 1.882 32.190 30.300 0.013 0.000 1.227 107 R HN 0.943 nan 8.270 nan 0.000 0.473 108 G N 0.755 109.566 108.800 0.019 0.000 2.660 108 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 108 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 108 G C -0.315 174.600 174.900 0.026 0.000 1.345 108 G CA 0.090 45.202 45.100 0.020 0.000 0.877 108 G HN 0.612 nan 8.290 nan 0.000 0.549 109 D N 0.093 120.509 120.400 0.027 0.000 2.144 109 D HA 0.006 4.646 4.640 0.000 0.000 0.199 109 D C 2.064 178.387 176.300 0.038 0.000 0.984 109 D CA 1.638 55.658 54.000 0.034 0.000 0.834 109 D CB -0.104 40.715 40.800 0.033 0.000 0.955 109 D HN 0.428 nan 8.370 nan 0.000 0.465 110 D N -0.146 120.272 120.400 0.031 0.000 2.144 110 D HA -0.112 4.528 4.640 0.000 0.000 0.199 110 D C 1.779 178.099 176.300 0.033 0.000 0.984 110 D CA 1.023 55.041 54.000 0.030 0.000 0.834 110 D CB -0.553 40.260 40.800 0.022 0.000 0.955 110 D HN 0.221 nan 8.370 nan 0.000 0.465 111 S N -0.271 115.447 115.700 0.032 0.000 2.711 111 S HA -0.028 4.442 4.470 0.000 0.000 0.237 111 S C 0.879 175.505 174.600 0.043 0.000 0.971 111 S CA 0.119 58.338 58.200 0.032 0.000 0.964 111 S CB -0.586 62.631 63.200 0.027 0.000 0.775 111 S HN 0.122 nan 8.310 nan 0.000 0.540 112 L N 0.000 121.255 121.223 0.053 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.884 54.840 0.073 0.000 0.813 112 L CB 0.000 42.109 42.059 0.083 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502