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 1xwa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N 2.567 122.488 119.914 0.012 0.000 2.267 2 V HA 0.319 4.439 4.120 -0.000 0.000 0.254 2 V C -1.003 175.097 176.094 0.011 0.000 1.144 2 V CA -0.254 62.043 62.300 -0.005 0.000 0.992 2 V CB -0.777 31.004 31.823 -0.070 0.000 1.199 2 V HN 0.447 nan 8.190 nan 0.000 0.493 3 Y N 3.683 123.947 120.300 -0.061 0.000 2.377 3 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 3 Y C 0.550 176.416 175.900 -0.057 0.000 1.108 3 Y CA -0.042 58.027 58.100 -0.050 0.000 1.308 3 Y CB 0.702 39.138 38.460 -0.040 0.000 1.216 3 Y HN 0.626 nan 8.280 nan 0.000 0.518 4 Q N 6.739 126.206 119.800 -0.554 0.000 2.303 4 Q HA 0.467 4.807 4.340 -0.000 0.000 0.257 4 Q C -0.640 175.090 176.000 -0.450 0.000 0.941 4 Q CA -0.993 54.607 55.803 -0.338 0.000 0.931 4 Q CB 0.906 29.524 28.738 -0.200 0.000 1.215 4 Q HN 0.775 nan 8.270 nan 0.000 0.437 5 V N 2.030 121.889 119.914 -0.092 0.000 3.139 5 V HA 0.048 4.168 4.120 -0.000 0.000 0.307 5 V C 0.296 176.369 176.094 -0.034 0.000 1.095 5 V CA 0.261 62.596 62.300 0.058 0.000 1.160 5 V CB 0.890 32.746 31.823 0.056 0.000 1.003 5 V HN 0.922 nan 8.190 nan 0.000 0.489 6 K N 1.207 121.622 120.400 0.024 0.000 2.370 6 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 6 K C -0.035 176.574 176.600 0.014 0.000 1.070 6 K CA 0.596 56.882 56.287 -0.002 0.000 0.998 6 K CB 0.256 32.763 32.500 0.012 0.000 0.911 6 K HN 1.060 nan 8.250 nan 0.000 0.533 7 D N -1.091 119.330 120.400 0.035 0.000 2.738 7 D HA -0.028 4.612 4.640 -0.000 0.000 0.308 7 D C -0.178 176.152 176.300 0.050 0.000 1.311 7 D CA -0.607 53.415 54.000 0.036 0.000 0.799 7 D CB 1.143 41.963 40.800 0.034 0.000 1.332 7 D HN -0.196 nan 8.370 nan 0.000 0.441 8 K N -0.197 120.236 120.400 0.055 0.000 2.211 8 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 8 K C 1.810 178.447 176.600 0.061 0.000 1.050 8 K CA 1.507 57.836 56.287 0.071 0.000 0.945 8 K CB -0.270 32.274 32.500 0.074 0.000 0.732 8 K HN 0.421 nan 8.250 nan 0.000 0.451 9 A N 0.914 123.763 122.820 0.048 0.000 1.930 9 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 9 A C 1.787 179.396 177.584 0.041 0.000 1.176 9 A CA 1.641 53.703 52.037 0.040 0.000 0.632 9 A CB -0.464 18.556 19.000 0.033 0.000 0.819 9 A HN 0.460 nan 8.150 nan 0.000 0.445 10 D N -0.205 120.227 120.400 0.053 0.000 2.117 10 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 10 D C 1.785 178.118 176.300 0.056 0.000 0.982 10 D CA 1.308 55.348 54.000 0.067 0.000 0.828 10 D CB -0.250 40.621 40.800 0.118 0.000 0.967 10 D HN 0.230 nan 8.370 nan 0.000 0.464 11 L N 0.763 122.022 121.223 0.060 0.000 2.012 11 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 11 L C 1.511 178.402 176.870 0.034 0.000 1.073 11 L CA 2.023 56.889 54.840 0.045 0.000 0.748 11 L CB -0.913 41.177 42.059 0.051 0.000 0.891 11 L HN -0.078 nan 8.230 nan 0.000 0.431 12 D N -0.166 120.260 120.400 0.044 0.000 2.104 12 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 12 D C 2.124 178.433 176.300 0.014 0.000 0.994 12 D CA 1.573 55.594 54.000 0.037 0.000 0.830 12 D CB -0.714 40.108 40.800 0.037 0.000 0.959 12 D HN 0.524 nan 8.370 nan 0.000 0.452 13 G N -0.174 108.630 108.800 0.006 0.000 2.471 13 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 13 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 13 G C 1.656 176.530 174.900 -0.044 0.000 1.125 13 G CA 0.459 45.550 45.100 -0.015 0.000 0.775 13 G HN 0.166 nan 8.290 nan 0.000 0.548 14 Q N -0.165 119.606 119.800 -0.050 0.000 2.123 14 Q HA 0.231 4.571 4.340 -0.000 0.000 0.196 14 Q C 2.547 178.512 176.000 -0.058 0.000 0.958 14 Q CA 0.584 56.330 55.803 -0.094 0.000 0.841 14 Q CB -0.275 28.402 28.738 -0.102 0.000 0.915 14 Q HN 0.473 nan 8.270 nan 0.000 0.455 15 L N 0.141 121.351 121.223 -0.021 0.000 2.131 15 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 15 L C 2.333 179.200 176.870 -0.005 0.000 1.092 15 L CA 1.679 56.517 54.840 -0.003 0.000 0.759 15 L CB -0.976 41.098 42.059 0.026 0.000 0.903 15 L HN 0.390 nan 8.230 nan 0.000 0.435 16 T N -2.612 111.937 114.554 -0.009 0.000 2.737 16 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 16 T C 1.836 176.525 174.700 -0.018 0.000 1.038 16 T CA 0.924 63.020 62.100 -0.008 0.000 1.144 16 T CB -0.215 68.649 68.868 -0.007 0.000 0.866 16 T HN 0.261 nan 8.240 nan 0.000 0.434 17 K N 1.620 121.999 120.400 -0.034 0.000 2.097 17 K HA 0.168 4.488 4.320 -0.000 0.000 0.205 17 K C 2.775 179.355 176.600 -0.033 0.000 1.050 17 K CA 1.086 57.348 56.287 -0.041 0.000 0.938 17 K CB -0.517 31.941 32.500 -0.070 0.000 0.718 17 K HN 0.457 nan 8.250 nan 0.000 0.442 18 A N 1.359 124.158 122.820 -0.034 0.000 2.131 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 18 A C 1.529 179.110 177.584 -0.006 0.000 1.158 18 A CA 1.623 53.647 52.037 -0.021 0.000 0.665 18 A CB -0.512 18.478 19.000 -0.017 0.000 0.795 18 A HN 0.354 nan 8.150 nan 0.000 0.460 19 S N -2.660 113.037 115.700 -0.005 0.000 4.155 19 S HA -0.305 4.165 4.470 -0.000 0.000 0.539 19 S C 1.445 176.051 174.600 0.010 0.000 1.841 19 S CA 2.721 60.922 58.200 0.002 0.000 4.215 19 S CB -1.712 61.488 63.200 0.001 0.000 0.531 19 S HN 1.653 nan 8.310 nan 0.000 0.461 20 G N 2.105 110.913 108.800 0.012 0.000 3.277 20 G HA2 0.376 4.336 3.960 -0.000 0.000 0.243 20 G HA3 0.376 4.336 3.960 -0.000 0.000 0.243 20 G C 0.162 175.075 174.900 0.021 0.000 1.107 20 G CA -0.028 45.082 45.100 0.017 0.000 0.771 20 G HN 0.593 nan 8.290 nan 0.000 0.544 21 K N -0.029 120.383 120.400 0.020 0.000 2.107 21 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 21 K C -0.544 176.075 176.600 0.031 0.000 1.012 21 K CA -0.809 55.493 56.287 0.026 0.000 0.920 21 K CB 1.583 34.097 32.500 0.024 0.000 1.033 21 K HN 0.078 nan 8.250 nan 0.000 0.478 22 L N 1.861 123.105 121.223 0.036 0.000 2.410 22 L HA 0.116 4.456 4.340 -0.000 0.000 0.273 22 L C -0.966 175.932 176.870 0.047 0.000 1.152 22 L CA 0.167 55.039 54.840 0.053 0.000 0.855 22 L CB 0.924 43.014 42.059 0.052 0.000 1.129 22 L HN 0.215 nan 8.230 nan 0.000 0.463 23 V N 6.070 126.013 119.914 0.049 0.000 2.417 23 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 23 V C -0.421 175.642 176.094 -0.051 0.000 1.024 23 V CA -0.693 61.608 62.300 0.001 0.000 0.861 23 V CB 1.826 33.645 31.823 -0.007 0.000 0.985 23 V HN 0.528 nan 8.190 nan 0.000 0.436 24 V N 6.706 126.548 119.914 -0.121 0.000 2.328 24 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 24 V C -0.092 175.834 176.094 -0.279 0.000 1.021 24 V CA -0.432 61.683 62.300 -0.309 0.000 0.838 24 V CB 1.397 33.082 31.823 -0.231 0.000 0.999 24 V HN 0.605 nan 8.190 nan 0.000 0.447 25 L N 4.287 125.295 121.223 -0.359 0.000 2.264 25 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 25 L C -0.273 176.339 176.870 -0.431 0.000 1.044 25 L CA -0.315 54.271 54.840 -0.424 0.000 0.807 25 L CB 1.381 43.137 42.059 -0.505 0.000 1.192 25 L HN 0.602 nan 8.230 nan 0.000 0.425 26 D N 3.754 123.894 120.400 -0.434 0.000 2.473 26 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 26 D C -0.833 175.212 176.300 -0.424 0.000 1.089 26 D CA -0.317 53.450 54.000 -0.388 0.000 0.883 26 D CB 0.419 41.125 40.800 -0.155 0.000 1.029 26 D HN 0.043 nan 8.370 nan 0.000 0.517 27 F N 4.879 124.641 119.950 -0.313 0.000 2.444 27 F HA 0.349 4.876 4.527 -0.000 0.000 0.360 27 F C 0.269 175.967 175.800 -0.170 0.000 1.106 27 F CA -0.495 57.374 58.000 -0.217 0.000 1.170 27 F CB 0.229 39.077 39.000 -0.253 0.000 1.113 27 F HN 0.257 nan 8.300 nan 0.000 0.521 28 F N 1.228 121.061 119.950 -0.196 0.000 2.726 28 F HA 0.967 5.494 4.527 -0.000 0.000 0.324 28 F C -1.408 174.201 175.800 -0.319 0.000 1.140 28 F CA -1.522 56.316 58.000 -0.270 0.000 0.964 28 F CB 1.387 40.227 39.000 -0.266 0.000 1.399 28 F HN 0.441 nan 8.300 nan 0.000 0.491 29 A N 0.295 122.721 122.820 -0.656 0.000 2.547 29 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 29 A C 0.318 177.531 177.584 -0.619 0.000 1.056 29 A CA -0.108 51.347 52.037 -0.969 0.000 0.688 29 A CB 0.911 18.954 19.000 -1.594 0.000 1.282 29 A HN 1.339 nan 8.150 nan 0.000 0.400 30 T N -1.356 112.949 114.554 -0.415 0.000 2.929 30 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 30 T C 1.116 175.775 174.700 -0.067 0.000 1.085 30 T CA 1.850 63.895 62.100 -0.091 0.000 1.125 30 T CB -0.416 68.469 68.868 0.027 0.000 0.874 30 T HN 0.983 nan 8.240 nan 0.000 0.494 31 W N 0.454 121.771 121.300 0.029 0.000 3.290 31 W HA 0.454 5.114 4.660 -0.000 0.000 0.287 31 W C 0.425 176.963 176.519 0.030 0.000 1.288 31 W CA -1.207 56.151 57.345 0.022 0.000 1.725 31 W CB -1.138 28.324 29.460 0.003 0.000 1.103 31 W HN 0.264 nan 8.180 nan 0.000 0.670 32 C N 3.595 122.730 119.300 -0.274 0.000 2.281 32 C HA 0.603 5.063 4.460 -0.000 0.000 0.336 32 C C 2.093 177.068 174.990 -0.026 0.000 1.217 32 C CA 0.463 59.379 59.018 -0.170 0.000 1.730 32 C CB -0.056 27.383 27.740 -0.502 0.000 2.338 32 C HN 0.472 nan 8.230 nan 0.000 0.521 33 G N 6.498 115.334 108.800 0.060 0.000 2.459 33 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 33 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 33 G C -0.652 174.271 174.900 0.040 0.000 1.183 33 G CA 1.115 46.248 45.100 0.054 0.000 0.776 33 G HN 0.644 nan 8.290 nan 0.000 0.552 34 P HA -0.026 nan 4.420 nan 0.000 0.218 34 P C 1.802 179.129 177.300 0.046 0.000 1.148 34 P CA 0.930 64.064 63.100 0.056 0.000 0.822 34 P CB -0.093 31.648 31.700 0.069 0.000 0.784 35 C N -0.513 118.791 119.300 0.008 0.000 2.446 35 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 35 C C 2.416 177.397 174.990 -0.015 0.000 1.275 35 C CA 0.797 59.812 59.018 -0.006 0.000 1.727 35 C CB -1.291 26.440 27.740 -0.015 0.000 2.010 35 C HN 0.293 nan 8.230 nan 0.000 0.486 36 K N 0.343 120.737 120.400 -0.010 0.000 2.155 36 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 36 K C 2.184 178.783 176.600 -0.002 0.000 1.052 36 K CA 0.939 57.215 56.287 -0.018 0.000 0.948 36 K CB -0.302 32.197 32.500 -0.000 0.000 0.728 36 K HN 0.466 nan 8.250 nan 0.000 0.448 37 M N 0.843 120.455 119.600 0.021 0.000 2.229 37 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 37 M C 1.820 178.145 176.300 0.042 0.000 1.063 37 M CA 1.433 56.752 55.300 0.032 0.000 1.114 37 M CB -0.004 32.623 32.600 0.045 0.000 1.387 37 M HN 0.096 nan 8.290 nan 0.000 0.420 38 I N 0.033 120.640 120.570 0.062 0.000 3.419 38 I HA -0.061 4.109 4.170 -0.000 0.000 0.286 38 I C 2.251 178.401 176.117 0.055 0.000 1.268 38 I CA 0.537 61.892 61.300 0.093 0.000 1.414 38 I CB -0.255 37.869 38.000 0.208 0.000 1.074 38 I HN 0.241 nan 8.210 nan 0.000 0.457 39 S N 1.603 117.304 115.700 0.002 0.000 2.368 39 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 39 S C -0.231 174.349 174.600 -0.034 0.000 1.044 39 S CA 2.311 60.480 58.200 -0.053 0.000 1.062 39 S CB -1.140 61.996 63.200 -0.108 0.000 0.931 39 S HN 0.303 nan 8.310 nan 0.000 0.440 40 P HA -0.100 nan 4.420 nan 0.000 0.216 40 P C 1.335 178.634 177.300 -0.001 0.000 1.150 40 P CA 1.326 64.419 63.100 -0.012 0.000 0.837 40 P CB -0.044 31.654 31.700 -0.005 0.000 0.786 41 K N -0.054 120.352 120.400 0.010 0.000 2.057 41 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 41 K C 1.997 178.605 176.600 0.013 0.000 1.049 41 K CA 1.290 57.586 56.287 0.016 0.000 0.931 41 K CB -1.219 31.294 32.500 0.020 0.000 0.714 41 K HN 0.040 nan 8.250 nan 0.000 0.440 42 L N -0.129 121.098 121.223 0.007 0.000 2.046 42 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 42 L C 2.149 179.022 176.870 0.005 0.000 1.077 42 L CA 0.990 55.832 54.840 0.004 0.000 0.747 42 L CB -0.295 41.770 42.059 0.009 0.000 0.896 42 L HN 0.037 nan 8.230 nan 0.000 0.432 43 V N -0.121 119.788 119.914 -0.008 0.000 2.261 43 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 43 V C 2.437 178.537 176.094 0.009 0.000 1.047 43 V CA 2.163 64.457 62.300 -0.009 0.000 1.015 43 V CB -0.601 31.210 31.823 -0.021 0.000 0.642 43 V HN 0.559 nan 8.190 nan 0.000 0.446 44 E N 0.179 120.387 120.200 0.013 0.000 2.070 44 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 44 E C 2.195 178.823 176.600 0.047 0.000 1.004 44 E CA 1.754 58.165 56.400 0.018 0.000 0.805 44 E CB -0.193 29.517 29.700 0.018 0.000 0.744 44 E HN 0.587 nan 8.360 nan 0.000 0.451 45 L N 0.918 122.194 121.223 0.089 0.000 2.093 45 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 45 L C 2.898 179.896 176.870 0.214 0.000 1.085 45 L CA 1.262 56.225 54.840 0.205 0.000 0.755 45 L CB -0.472 41.693 42.059 0.177 0.000 0.904 45 L HN 0.255 nan 8.230 nan 0.000 0.435 46 S N -1.570 114.197 115.700 0.110 0.000 2.399 46 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 46 S C 1.890 176.533 174.600 0.073 0.000 1.022 46 S CA 1.695 59.949 58.200 0.090 0.000 0.983 46 S CB -0.638 62.588 63.200 0.043 0.000 0.803 46 S HN 0.360 nan 8.310 nan 0.000 0.480 47 T N 1.758 116.335 114.554 0.039 0.000 2.851 47 T HA 0.000 4.350 4.350 -0.000 0.000 0.262 47 T C 1.944 176.620 174.700 -0.040 0.000 1.043 47 T CA 1.267 63.367 62.100 0.001 0.000 1.140 47 T CB -0.402 68.458 68.868 -0.014 0.000 0.872 47 T HN 0.618 nan 8.240 nan 0.000 0.446 48 Q N 0.069 119.822 119.800 -0.077 0.000 2.124 48 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 48 Q C 0.396 176.126 176.000 -0.450 0.000 0.977 48 Q CA 1.433 57.064 55.803 -0.287 0.000 0.850 48 Q CB -0.112 28.409 28.738 -0.362 0.000 0.901 48 Q HN 0.528 nan 8.270 nan 0.000 0.429 49 F N 0.433 120.383 119.950 0.001 0.000 2.923 49 F HA 0.450 4.977 4.527 -0.000 0.000 0.314 49 F C 0.316 176.118 175.800 0.003 0.000 1.196 49 F CA -0.605 57.398 58.000 0.004 0.000 1.320 49 F CB 0.312 39.319 39.000 0.011 0.000 0.953 49 F HN 0.040 nan 8.300 nan 0.000 0.505 50 A N -0.041 122.833 122.820 0.091 0.000 2.406 50 A HA 0.424 4.744 4.320 -0.000 0.000 0.243 50 A C 0.876 178.497 177.584 0.062 0.000 1.082 50 A CA 0.251 52.325 52.037 0.063 0.000 0.786 50 A CB 0.173 19.187 19.000 0.023 0.000 1.029 50 A HN 0.590 nan 8.150 nan 0.000 0.495 51 D N -0.827 119.602 120.400 0.049 0.000 2.206 51 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 51 D C 0.654 176.990 176.300 0.059 0.000 1.368 51 D CA 2.270 56.296 54.000 0.043 0.000 1.622 51 D CB -1.200 39.622 40.800 0.036 0.000 1.406 51 D HN 0.759 nan 8.370 nan 0.000 0.592 52 N N -0.468 118.290 118.700 0.096 0.000 2.193 52 N HA 0.276 5.016 4.740 -0.000 0.000 0.210 52 N C -0.634 174.926 175.510 0.084 0.000 1.215 52 N CA 0.141 53.249 53.050 0.097 0.000 0.901 52 N CB 2.289 40.859 38.487 0.139 0.000 1.060 52 N HN -0.033 nan 8.380 nan 0.000 0.508 53 V N 1.419 121.391 119.914 0.097 0.000 2.925 53 V HA 0.422 4.541 4.120 -0.000 0.000 0.311 53 V C -0.749 175.375 176.094 0.050 0.000 1.104 53 V CA -0.772 61.567 62.300 0.066 0.000 0.954 53 V CB 2.761 34.625 31.823 0.069 0.000 1.022 53 V HN -0.296 nan 8.190 nan 0.000 0.427 54 V N 3.878 123.807 119.914 0.024 0.000 2.407 54 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 54 V C -0.407 175.681 176.094 -0.010 0.000 1.018 54 V CA -0.570 61.732 62.300 0.004 0.000 0.842 54 V CB 1.925 33.739 31.823 -0.015 0.000 0.996 54 V HN 0.613 nan 8.190 nan 0.000 0.426 55 V N 6.599 126.511 119.914 -0.003 0.000 2.394 55 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 55 V C -0.514 175.569 176.094 -0.018 0.000 1.031 55 V CA -0.526 61.760 62.300 -0.023 0.000 0.881 55 V CB 1.495 33.313 31.823 -0.009 0.000 0.982 55 V HN 0.507 nan 8.190 nan 0.000 0.451 56 L N 5.426 126.612 121.223 -0.062 0.000 2.381 56 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 56 L C 0.005 176.794 176.870 -0.134 0.000 0.988 56 L CA -0.649 54.165 54.840 -0.044 0.000 0.824 56 L CB 1.691 43.716 42.059 -0.055 0.000 1.263 56 L HN 0.535 nan 8.230 nan 0.000 0.410 57 K N 1.720 122.063 120.400 -0.095 0.000 2.174 57 K HA 0.713 5.033 4.320 -0.000 0.000 0.275 57 K C -1.069 175.492 176.600 -0.065 0.000 1.015 57 K CA -0.542 55.692 56.287 -0.088 0.000 0.933 57 K CB 1.707 34.151 32.500 -0.094 0.000 1.025 57 K HN 0.304 nan 8.250 nan 0.000 0.463 58 V N 3.254 123.105 119.914 -0.104 0.000 2.419 58 V HA 0.034 4.154 4.120 -0.000 0.000 0.287 58 V C -0.603 175.331 176.094 -0.267 0.000 1.017 58 V CA -0.962 61.188 62.300 -0.249 0.000 0.844 58 V CB 1.422 32.848 31.823 -0.662 0.000 1.011 58 V HN 0.748 nan 8.190 nan 0.000 0.429 59 D N 3.640 123.834 120.400 -0.344 0.000 2.338 59 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 59 D C 1.325 177.413 176.300 -0.353 0.000 1.237 59 D CA 0.022 53.590 54.000 -0.720 0.000 0.883 59 D CB 2.054 42.533 40.800 -0.535 0.000 1.087 59 D HN 0.464 nan 8.370 nan 0.000 0.485 60 V N 1.794 121.518 119.914 -0.317 0.000 2.594 60 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 60 V C 1.375 177.441 176.094 -0.047 0.000 1.069 60 V CA 1.322 63.570 62.300 -0.086 0.000 1.082 60 V CB -0.218 31.582 31.823 -0.038 0.000 0.680 60 V HN 0.345 nan 8.190 nan 0.000 0.469 61 D N 0.474 120.828 120.400 -0.077 0.000 2.183 61 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 61 D C 2.246 178.535 176.300 -0.018 0.000 0.969 61 D CA 1.597 55.604 54.000 0.012 0.000 0.842 61 D CB 0.056 40.898 40.800 0.072 0.000 0.957 61 D HN 0.678 nan 8.370 nan 0.000 0.484 62 E N -0.717 119.444 120.200 -0.065 0.000 2.216 62 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 62 E C 0.524 177.108 176.600 -0.026 0.000 0.973 62 E CA 0.297 56.670 56.400 -0.045 0.000 0.851 62 E CB 0.530 30.191 29.700 -0.065 0.000 0.804 62 E HN 0.108 nan 8.360 nan 0.000 0.477 63 C N 1.899 121.183 119.300 -0.028 0.000 2.641 63 C HA 0.242 4.702 4.460 -0.000 0.000 0.294 63 C C 1.249 176.264 174.990 0.040 0.000 1.496 63 C CA -0.727 58.297 59.018 0.010 0.000 1.672 63 C CB -0.971 26.776 27.740 0.011 0.000 2.763 63 C HN 0.385 nan 8.230 nan 0.000 0.545 64 E N 0.988 121.205 120.200 0.029 0.000 2.171 64 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 64 E C 1.171 177.800 176.600 0.048 0.000 0.997 64 E CA 1.463 57.884 56.400 0.035 0.000 0.810 64 E CB 0.144 29.859 29.700 0.024 0.000 0.738 64 E HN 0.649 nan 8.360 nan 0.000 0.467 65 D N 0.638 121.070 120.400 0.052 0.000 2.084 65 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 65 D C 2.011 178.373 176.300 0.104 0.000 0.990 65 D CA 1.003 55.039 54.000 0.061 0.000 0.826 65 D CB -0.283 40.550 40.800 0.055 0.000 0.971 65 D HN 0.233 nan 8.370 nan 0.000 0.453 66 I N 1.145 121.805 120.570 0.151 0.000 2.252 66 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 66 I C 2.504 178.812 176.117 0.319 0.000 1.102 66 I CA 0.929 62.398 61.300 0.282 0.000 1.385 66 I CB -0.334 37.832 38.000 0.276 0.000 1.064 66 I HN -0.087 nan 8.210 nan 0.000 0.414 67 A N 0.713 123.654 122.820 0.202 0.000 1.908 67 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 67 A C 2.417 179.981 177.584 -0.033 0.000 1.181 67 A CA 2.022 54.074 52.037 0.026 0.000 0.627 67 A CB -0.641 18.379 19.000 0.033 0.000 0.818 67 A HN 0.445 nan 8.150 nan 0.000 0.445 68 M N -0.785 118.827 119.600 0.021 0.000 2.132 68 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 68 M C 2.136 178.431 176.300 -0.008 0.000 1.065 68 M CA 2.186 57.485 55.300 -0.002 0.000 1.122 68 M CB -0.193 32.411 32.600 0.008 0.000 1.365 68 M HN 0.633 nan 8.290 nan 0.000 0.411 69 E N -0.490 119.731 120.200 0.034 0.000 2.085 69 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 69 E C 0.900 177.410 176.600 -0.149 0.000 0.994 69 E CA 1.589 57.969 56.400 -0.034 0.000 0.801 69 E CB -0.167 29.544 29.700 0.018 0.000 0.743 69 E HN 0.673 nan 8.360 nan 0.000 0.453 70 Y N 0.887 121.120 120.300 -0.113 0.000 2.470 70 Y HA 0.158 4.707 4.550 -0.000 0.000 0.284 70 Y C 0.090 175.853 175.900 -0.230 0.000 1.188 70 Y CA 0.128 58.119 58.100 -0.182 0.000 1.269 70 Y CB 0.112 38.388 38.460 -0.307 0.000 1.094 70 Y HN 0.032 nan 8.280 nan 0.000 0.518 71 N N 0.492 119.141 118.700 -0.085 0.000 2.725 71 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 71 N C -0.785 174.651 175.510 -0.123 0.000 1.031 71 N CA 0.579 53.577 53.050 -0.086 0.000 0.720 71 N CB -1.154 37.297 38.487 -0.061 0.000 0.930 71 N HN 0.195 nan 8.380 nan 0.000 0.543 72 I N 0.615 121.061 120.570 -0.207 0.000 2.575 72 I HA 0.043 4.213 4.170 -0.000 0.000 0.285 72 I C 1.727 177.774 176.117 -0.117 0.000 1.085 72 I CA 0.479 61.630 61.300 -0.249 0.000 1.403 72 I CB 1.252 38.980 38.000 -0.454 0.000 1.409 72 I HN 0.315 nan 8.210 nan 0.000 0.557 73 S N 1.997 117.653 115.700 -0.074 0.000 2.560 73 S HA 0.136 4.606 4.470 -0.000 0.000 0.281 73 S C 0.459 175.064 174.600 0.009 0.000 1.075 73 S CA -0.349 57.839 58.200 -0.019 0.000 1.295 73 S CB 0.466 63.661 63.200 -0.009 0.000 1.156 73 S HN 0.525 nan 8.310 nan 0.000 0.627 74 S N 1.807 117.503 115.700 -0.006 0.000 2.568 74 S HA 0.828 5.298 4.470 -0.000 0.000 0.302 74 S C -1.203 173.389 174.600 -0.013 0.000 1.082 74 S CA -0.622 57.589 58.200 0.019 0.000 1.009 74 S CB 0.961 64.183 63.200 0.037 0.000 1.069 74 S HN 0.327 nan 8.310 nan 0.000 0.500 75 M N 4.948 124.548 119.600 -0.001 0.000 2.259 75 M HA 0.449 4.929 4.480 -0.000 0.000 0.304 75 M C -2.684 173.594 176.300 -0.037 0.000 1.019 75 M CA -2.364 52.901 55.300 -0.059 0.000 0.922 75 M CB 1.349 33.886 32.600 -0.106 0.000 1.600 75 M HN 0.446 nan 8.290 nan 0.000 0.433 76 P HA 0.447 nan 4.420 nan 0.000 0.282 76 P C -0.847 176.246 177.300 -0.344 0.000 1.259 76 P CA -0.201 62.747 63.100 -0.254 0.000 0.826 76 P CB 1.277 32.753 31.700 -0.373 0.000 1.064 77 T N 1.600 115.897 114.554 -0.428 0.000 2.824 77 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 77 T C -0.803 173.570 174.700 -0.545 0.000 0.993 77 T CA -0.035 61.858 62.100 -0.344 0.000 0.967 77 T CB 0.273 69.052 68.868 -0.149 0.000 0.960 77 T HN 0.112 nan 8.240 nan 0.000 0.441 78 F N 2.077 121.854 119.950 -0.289 0.000 2.426 78 F HA 0.589 5.116 4.527 0.000 0.000 0.348 78 F C 0.001 175.556 175.800 -0.409 0.000 1.124 78 F CA -0.968 56.743 58.000 -0.482 0.000 1.008 78 F CB 1.374 39.904 39.000 -0.783 0.000 1.139 78 F HN 0.156 nan 8.300 nan 0.000 0.452 79 V N 4.439 124.209 119.914 -0.239 0.000 2.459 79 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 79 V C -0.708 175.196 176.094 -0.316 0.000 1.029 79 V CA -0.889 61.367 62.300 -0.074 0.000 0.874 79 V CB 1.384 33.277 31.823 0.116 0.000 0.985 79 V HN 0.430 nan 8.190 nan 0.000 0.438 80 F N 5.473 125.478 119.950 0.091 0.000 2.426 80 F HA 0.708 5.235 4.527 0.000 0.000 0.348 80 F C -0.042 175.802 175.800 0.072 0.000 1.124 80 F CA -0.551 57.486 58.000 0.062 0.000 1.008 80 F CB 1.239 40.270 39.000 0.051 0.000 1.139 80 F HN 0.169 nan 8.300 nan 0.000 0.452 81 L N 3.147 124.474 121.223 0.175 0.000 2.341 81 L HA 0.679 5.019 4.340 -0.000 0.000 0.267 81 L C -0.660 176.274 176.870 0.106 0.000 1.009 81 L CA -1.008 53.915 54.840 0.138 0.000 0.819 81 L CB 2.602 44.731 42.059 0.117 0.000 1.323 81 L HN 0.499 nan 8.230 nan 0.000 0.425 82 K N 2.150 122.603 120.400 0.087 0.000 2.619 82 K HA 0.261 4.581 4.320 -0.000 0.000 0.251 82 K C -1.020 175.610 176.600 0.051 0.000 0.987 82 K CA -0.521 55.804 56.287 0.063 0.000 0.844 82 K CB 0.871 33.407 32.500 0.059 0.000 1.237 82 K HN 0.702 nan 8.250 nan 0.000 0.447 83 N N 2.627 121.352 118.700 0.042 0.000 2.738 83 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 83 N C 0.427 175.961 175.510 0.039 0.000 1.047 83 N CA 1.462 54.532 53.050 0.035 0.000 0.707 83 N CB -1.129 37.375 38.487 0.029 0.000 0.937 83 N HN 1.135 nan 8.380 nan 0.000 0.545 84 G N -2.249 106.580 108.800 0.049 0.000 2.175 84 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 84 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 84 G C 0.069 175.003 174.900 0.057 0.000 0.979 84 G CA 0.585 45.717 45.100 0.054 0.000 0.663 84 G HN 0.515 nan 8.290 nan 0.000 0.533 85 V N 0.422 120.372 119.914 0.061 0.000 2.417 85 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 85 V C 0.598 176.745 176.094 0.088 0.000 1.024 85 V CA -0.863 61.474 62.300 0.062 0.000 0.861 85 V CB 1.755 33.608 31.823 0.050 0.000 0.985 85 V HN 0.385 nan 8.190 nan 0.000 0.436 86 K N 3.494 123.952 120.400 0.096 0.000 2.349 86 K HA 0.284 4.604 4.320 -0.000 0.000 0.289 86 K C 0.543 177.217 176.600 0.125 0.000 1.064 86 K CA -0.224 56.143 56.287 0.133 0.000 0.947 86 K CB 1.182 33.763 32.500 0.136 0.000 1.007 86 K HN 0.497 nan 8.250 nan 0.000 0.478 87 V N 3.328 123.334 119.914 0.153 0.000 2.379 87 V HA 0.005 4.125 4.120 -0.000 0.000 0.243 87 V C 0.791 176.955 176.094 0.117 0.000 1.035 87 V CA 1.143 63.515 62.300 0.119 0.000 1.035 87 V CB -0.469 31.425 31.823 0.118 0.000 0.673 87 V HN 0.948 nan 8.190 nan 0.000 0.457 88 E N -1.284 119.040 120.200 0.206 0.000 2.432 88 E HA 0.469 4.819 4.350 -0.000 0.000 0.279 88 E C -1.457 175.388 176.600 0.409 0.000 1.099 88 E CA -0.626 55.900 56.400 0.209 0.000 0.859 88 E CB 1.947 31.668 29.700 0.036 0.000 1.402 88 E HN 0.260 nan 8.360 nan 0.000 0.451 89 E N 1.385 121.816 120.200 0.386 0.000 2.378 89 E HA 0.476 4.826 4.350 -0.000 0.000 0.283 89 E C -1.896 174.968 176.600 0.440 0.000 0.979 89 E CA -0.571 56.069 56.400 0.400 0.000 0.795 89 E CB 1.140 30.990 29.700 0.250 0.000 1.221 89 E HN 0.441 nan 8.360 nan 0.000 0.428 90 F N 0.939 121.087 119.950 0.329 0.000 2.713 90 F HA 0.886 5.413 4.527 -0.000 0.000 0.311 90 F C -1.753 174.203 175.800 0.259 0.000 1.141 90 F CA -0.802 57.347 58.000 0.248 0.000 0.939 90 F CB 1.012 40.145 39.000 0.222 0.000 1.325 90 F HN 0.485 nan 8.300 nan 0.000 0.453 91 A N 1.212 124.324 122.820 0.487 0.000 2.356 91 A HA 0.975 5.295 4.320 -0.000 0.000 0.323 91 A C 0.020 177.877 177.584 0.455 0.000 1.119 91 A CA -0.612 51.605 52.037 0.300 0.000 0.790 91 A CB 0.854 19.947 19.000 0.156 0.000 1.273 91 A HN 2.584 nan 8.150 nan 0.000 0.452 92 G N -0.993 108.010 108.800 0.339 0.000 2.640 92 G HA2 0.495 4.455 3.960 -0.000 0.000 0.686 92 G HA3 0.495 4.455 3.960 -0.000 0.000 0.686 92 G C -0.145 175.027 174.900 0.453 0.000 1.229 92 G CA -0.204 45.097 45.100 0.334 0.000 0.796 92 G HN 2.134 nan 8.290 nan 0.000 0.654 93 A N 1.411 124.416 122.820 0.308 0.000 2.990 93 A HA 0.548 4.867 4.320 -0.000 0.000 0.282 93 A C 0.616 178.345 177.584 0.241 0.000 1.688 93 A CA -0.004 52.218 52.037 0.308 0.000 1.391 93 A CB -0.242 18.874 19.000 0.193 0.000 1.112 93 A HN 0.950 nan 8.150 nan 0.000 0.588 94 N N 1.923 120.801 118.700 0.297 0.000 2.626 94 N HA 0.411 5.150 4.740 -0.000 0.000 0.242 94 N C 0.933 176.509 175.510 0.110 0.000 1.005 94 N CA 0.336 53.475 53.050 0.149 0.000 0.905 94 N CB 1.283 39.803 38.487 0.056 0.000 1.128 94 N HN 0.361 nan 8.380 nan 0.000 0.512 95 A N 4.110 126.971 122.820 0.069 0.000 1.908 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 95 A C 2.018 179.610 177.584 0.012 0.000 1.181 95 A CA 1.421 53.478 52.037 0.034 0.000 0.627 95 A CB -0.175 18.845 19.000 0.032 0.000 0.818 95 A HN 0.682 nan 8.150 nan 0.000 0.445 96 K N -1.099 119.300 120.400 -0.001 0.000 2.057 96 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 96 K C 2.406 178.975 176.600 -0.052 0.000 1.050 96 K CA 1.379 57.653 56.287 -0.021 0.000 0.935 96 K CB -0.174 32.309 32.500 -0.028 0.000 0.715 96 K HN 0.454 nan 8.250 nan 0.000 0.439 97 R N 0.968 121.410 120.500 -0.096 0.000 2.096 97 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 97 R C 2.298 178.551 176.300 -0.080 0.000 1.127 97 R CA 0.999 56.977 56.100 -0.204 0.000 0.968 97 R CB -0.190 29.816 30.300 -0.490 0.000 0.861 97 R HN 0.085 nan 8.270 nan 0.000 0.440 98 L N 1.368 122.638 121.223 0.079 0.000 1.994 98 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 98 L C 2.163 179.039 176.870 0.009 0.000 1.071 98 L CA 2.084 57.004 54.840 0.132 0.000 0.745 98 L CB -0.636 41.374 42.059 -0.082 0.000 0.892 98 L HN 0.234 nan 8.230 nan 0.000 0.431 99 E N -0.924 119.267 120.200 -0.015 0.000 2.077 99 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 99 E C 1.747 178.301 176.600 -0.077 0.000 0.989 99 E CA 1.402 57.788 56.400 -0.023 0.000 0.800 99 E CB -0.037 29.687 29.700 0.039 0.000 0.746 99 E HN 0.532 nan 8.360 nan 0.000 0.452 100 D N -0.011 120.344 120.400 -0.075 0.000 2.116 100 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 100 D C 2.040 178.245 176.300 -0.157 0.000 0.998 100 D CA 1.293 55.233 54.000 -0.101 0.000 0.836 100 D CB -0.328 40.407 40.800 -0.109 0.000 0.951 100 D HN 0.109 nan 8.370 nan 0.000 0.449 101 V N 1.090 120.880 119.914 -0.207 0.000 2.287 101 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 101 V C 2.543 178.436 176.094 -0.336 0.000 1.053 101 V CA 1.214 63.300 62.300 -0.357 0.000 1.027 101 V CB -0.393 31.008 31.823 -0.703 0.000 0.646 101 V HN 0.196 nan 8.190 nan 0.000 0.447 102 I N -0.499 119.904 120.570 -0.277 0.000 2.179 102 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 102 I C 2.560 178.453 176.117 -0.375 0.000 1.088 102 I CA 1.707 62.819 61.300 -0.314 0.000 1.357 102 I CB -0.428 37.304 38.000 -0.446 0.000 1.051 102 I HN 0.244 nan 8.210 nan 0.000 0.409 103 K N 0.647 120.852 120.400 -0.325 0.000 2.147 103 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 103 K C 2.054 178.589 176.600 -0.108 0.000 1.049 103 K CA 1.390 57.567 56.287 -0.184 0.000 0.936 103 K CB -0.148 32.321 32.500 -0.052 0.000 0.722 103 K HN 0.328 nan 8.250 nan 0.000 0.446 104 A N 0.874 123.621 122.820 -0.122 0.000 2.123 104 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 104 A C 0.853 178.386 177.584 -0.085 0.000 1.152 104 A CA 0.894 52.877 52.037 -0.090 0.000 0.728 104 A CB -0.002 18.939 19.000 -0.098 0.000 0.814 104 A HN 0.262 nan 8.150 nan 0.000 0.464 105 N N -1.203 117.432 118.700 -0.108 0.000 2.238 105 N HA 0.259 4.999 4.740 -0.000 0.000 0.235 105 N C -0.053 175.426 175.510 -0.052 0.000 1.209 105 N CA -0.331 52.675 53.050 -0.073 0.000 0.879 105 N CB 0.619 39.057 38.487 -0.081 0.000 1.136 105 N HN 0.409 nan 8.380 nan 0.000 0.517 106 I N 0.000 120.529 120.570 -0.069 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.275 61.300 -0.043 0.000 1.566 106 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494