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 2yy3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDFNLVGVIR VXPTDPDVNL DELEEKLKKV IPEKYGLAKV EREPIAFGLV DATA SEQUENCE ALKFYVLGRD EEGYSFDEVA EKFEEVENVE SAEVETVSRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.426 174.600 -0.290 0.000 1.055 2 S CA 0.000 58.100 58.200 -0.167 0.000 1.107 2 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 3 D N 0.702 120.948 120.400 -0.257 0.000 2.423 3 D HA 0.360 5.001 4.640 0.000 0.000 0.255 3 D C -0.112 175.971 176.300 -0.361 0.000 1.174 3 D CA -0.255 53.539 54.000 -0.343 0.000 1.008 3 D CB 0.316 41.042 40.800 -0.123 0.000 1.101 3 D HN 0.192 nan 8.370 nan 0.000 0.516 4 F N -0.158 119.793 119.950 0.001 0.000 2.375 4 F HA 0.180 4.707 4.527 0.000 0.000 0.333 4 F C 1.228 177.027 175.800 -0.002 0.000 1.104 4 F CA -0.657 57.341 58.000 -0.003 0.000 1.149 4 F CB 0.499 39.540 39.000 0.069 0.000 1.190 4 F HN 0.369 nan 8.300 nan 0.000 0.533 5 N N 0.316 119.121 118.700 0.175 0.000 2.232 5 N HA 0.329 5.069 4.740 0.000 0.000 0.240 5 N C -1.207 174.381 175.510 0.130 0.000 1.307 5 N CA -0.081 53.033 53.050 0.107 0.000 0.859 5 N CB 0.208 38.712 38.487 0.029 0.000 1.260 5 N HN 0.437 nan 8.380 nan 0.000 0.501 6 L N 0.376 121.724 121.223 0.209 0.000 2.482 6 L HA 0.606 4.946 4.340 0.000 0.000 0.263 6 L C -1.408 175.644 176.870 0.304 0.000 0.957 6 L CA -1.284 53.716 54.840 0.267 0.000 0.836 6 L CB 2.799 45.080 42.059 0.369 0.000 1.324 6 L HN -0.050 nan 8.230 nan 0.000 0.406 7 V N 2.016 122.018 119.914 0.146 0.000 2.407 7 V HA 0.845 4.965 4.120 0.000 0.000 0.291 7 V C -0.223 175.696 176.094 -0.291 0.000 1.018 7 V CA 0.012 62.315 62.300 0.004 0.000 0.842 7 V CB 1.657 33.511 31.823 0.052 0.000 0.996 7 V HN 0.788 nan 8.190 nan 0.000 0.426 8 G N 5.597 113.924 108.800 -0.788 0.000 2.487 8 G HA2 0.570 4.530 3.960 0.000 0.000 0.314 8 G HA3 0.570 4.530 3.960 0.000 0.000 0.314 8 G C -0.982 173.528 174.900 -0.650 0.000 1.267 8 G CA -0.497 43.918 45.100 -1.140 0.000 0.937 8 G HN 0.812 nan 8.290 nan 0.000 0.481 9 V N 4.126 123.751 119.914 -0.482 0.000 2.385 9 V HA 0.291 4.411 4.120 0.000 0.000 0.269 9 V C 0.221 176.159 176.094 -0.260 0.000 1.043 9 V CA -0.297 61.723 62.300 -0.466 0.000 0.906 9 V CB 0.803 32.270 31.823 -0.592 0.000 0.995 9 V HN 0.572 nan 8.190 nan 0.000 0.467 10 I N 5.773 126.280 120.570 -0.106 0.000 2.328 10 I HA 0.426 4.597 4.170 0.000 0.000 0.287 10 I C 0.489 176.687 176.117 0.135 0.000 1.012 10 I CA -0.367 60.958 61.300 0.040 0.000 1.195 10 I CB 1.047 39.132 38.000 0.140 0.000 1.350 10 I HN 0.539 nan 8.210 nan 0.000 0.464 11 R N 6.975 127.515 120.500 0.066 0.000 2.216 11 R HA 0.505 4.845 4.340 0.000 0.000 0.332 11 R C -0.617 175.752 176.300 0.116 0.000 1.056 11 R CA -0.337 55.807 56.100 0.072 0.000 0.901 11 R CB 0.843 31.151 30.300 0.013 0.000 1.039 11 R HN 0.575 nan 8.270 nan 0.000 0.456 15 T N -1.280 113.281 114.554 0.011 0.000 2.978 15 T HA 0.068 4.418 4.350 0.000 0.000 0.262 15 T C 0.216 174.921 174.700 0.008 0.000 1.063 15 T CA 1.536 63.642 62.100 0.010 0.000 1.140 15 T CB -0.173 68.699 68.868 0.007 0.000 0.886 15 T HN 0.543 nan 8.240 nan 0.000 0.470 16 D N -0.655 119.749 120.400 0.008 0.000 2.655 16 D HA 0.227 4.867 4.640 0.000 0.000 0.229 16 D C -2.205 174.100 176.300 0.008 0.000 1.229 16 D CA -1.521 52.482 54.000 0.006 0.000 0.807 16 D CB 2.137 42.938 40.800 0.002 0.000 1.514 16 D HN -0.104 nan 8.370 nan 0.000 0.444 17 P HA -0.117 nan 4.420 nan 0.000 0.215 17 P C 0.698 178.004 177.300 0.009 0.000 1.153 17 P CA 1.043 64.151 63.100 0.014 0.000 0.853 17 P CB 0.428 32.137 31.700 0.015 0.000 0.788 18 D N 0.284 120.687 120.400 0.005 0.000 2.149 18 D HA -0.083 4.557 4.640 0.000 0.000 0.198 18 D C 1.094 177.396 176.300 0.003 0.000 0.990 18 D CA 0.325 54.327 54.000 0.003 0.000 0.839 18 D CB -1.101 39.699 40.800 0.000 0.000 0.948 18 D HN 0.007 nan 8.370 nan 0.000 0.460 19 V N 1.496 121.412 119.914 0.003 0.000 2.931 19 V HA -0.218 3.902 4.120 0.000 0.000 0.290 19 V C 0.345 176.440 176.094 0.002 0.000 1.315 19 V CA 0.122 62.424 62.300 0.002 0.000 1.393 19 V CB 0.250 32.074 31.823 0.003 0.000 0.887 19 V HN 0.120 nan 8.190 nan 0.000 0.520 20 N N 6.488 125.188 118.700 0.001 0.000 2.401 20 N HA 0.175 4.915 4.740 0.000 0.000 0.255 20 N C 0.509 176.019 175.510 -0.001 0.000 1.110 20 N CA -0.445 52.605 53.050 -0.000 0.000 0.949 20 N CB 0.866 39.354 38.487 0.000 0.000 1.110 20 N HN 0.556 nan 8.380 nan 0.000 0.490 21 L N 2.935 124.156 121.223 -0.003 0.000 1.988 21 L HA -0.070 4.270 4.340 0.000 0.000 0.207 21 L C 1.266 178.133 176.870 -0.005 0.000 1.071 21 L CA 1.558 56.395 54.840 -0.006 0.000 0.744 21 L CB -1.390 40.661 42.059 -0.014 0.000 0.893 21 L HN 0.557 nan 8.230 nan 0.000 0.433 22 D N -0.097 120.299 120.400 -0.007 0.000 2.203 22 D HA -0.237 4.403 4.640 0.000 0.000 0.199 22 D C 2.147 178.450 176.300 0.005 0.000 0.997 22 D CA 1.318 55.316 54.000 -0.004 0.000 0.863 22 D CB 0.001 40.798 40.800 -0.005 0.000 0.928 22 D HN 0.440 nan 8.370 nan 0.000 0.458 23 E N -0.346 119.856 120.200 0.004 0.000 2.122 23 E HA -0.020 4.330 4.350 0.000 0.000 0.190 23 E C 1.993 178.596 176.600 0.006 0.000 0.977 23 E CA 0.019 56.423 56.400 0.006 0.000 0.820 23 E CB 0.067 29.769 29.700 0.003 0.000 0.770 23 E HN 0.244 nan 8.360 nan 0.000 0.462 24 L N 1.370 122.595 121.223 0.005 0.000 1.988 24 L HA -0.202 4.138 4.340 0.000 0.000 0.207 24 L C 2.522 179.399 176.870 0.012 0.000 1.071 24 L CA 2.063 56.903 54.840 -0.000 0.000 0.744 24 L CB -0.439 41.621 42.059 0.000 0.000 0.893 24 L HN 0.229 nan 8.230 nan 0.000 0.433 25 E N -1.066 119.166 120.200 0.054 0.000 2.204 25 E HA -0.282 4.068 4.350 0.000 0.000 0.195 25 E C 1.825 178.492 176.600 0.112 0.000 0.990 25 E CA 0.954 57.449 56.400 0.159 0.000 0.821 25 E CB -0.267 29.498 29.700 0.107 0.000 0.750 25 E HN 0.400 nan 8.360 nan 0.000 0.477 26 E N 1.302 121.534 120.200 0.053 0.000 2.106 26 E HA -0.140 4.210 4.350 0.000 0.000 0.192 26 E C 1.802 178.419 176.600 0.028 0.000 0.984 26 E CA 0.835 57.261 56.400 0.044 0.000 0.806 26 E CB 0.097 29.813 29.700 0.027 0.000 0.750 26 E HN 0.216 nan 8.360 nan 0.000 0.458 27 K N 0.388 120.791 120.400 0.005 0.000 1.984 27 K HA -0.070 4.250 4.320 0.000 0.000 0.209 27 K C 2.479 179.057 176.600 -0.036 0.000 1.046 27 K CA 0.704 56.985 56.287 -0.011 0.000 0.934 27 K CB -0.829 31.658 32.500 -0.022 0.000 0.717 27 K HN 0.184 nan 8.250 nan 0.000 0.438 28 L N 1.184 122.328 121.223 -0.132 0.000 2.013 28 L HA -0.203 4.137 4.340 0.000 0.000 0.212 28 L C 2.587 179.366 176.870 -0.151 0.000 1.073 28 L CA 1.433 56.068 54.840 -0.342 0.000 0.753 28 L CB -0.487 40.993 42.059 -0.964 0.000 0.890 28 L HN 0.201 nan 8.230 nan 0.000 0.432 29 K N 0.300 120.683 120.400 -0.027 0.000 2.360 29 K HA -0.227 4.093 4.320 0.000 0.000 0.201 29 K C 1.870 178.524 176.600 0.091 0.000 1.046 29 K CA 1.161 57.510 56.287 0.104 0.000 0.940 29 K CB 0.089 32.682 32.500 0.156 0.000 0.748 29 K HN -0.018 nan 8.250 nan 0.000 0.465 30 K N -0.255 120.183 120.400 0.062 0.000 2.358 30 K HA 0.060 4.380 4.320 0.000 0.000 0.197 30 K C 0.585 177.225 176.600 0.067 0.000 1.025 30 K CA 0.260 56.584 56.287 0.063 0.000 1.104 30 K CB 0.819 33.346 32.500 0.045 0.000 0.855 30 K HN -0.101 nan 8.250 nan 0.000 0.531 31 V N 0.945 120.913 119.914 0.090 0.000 3.621 31 V HA 0.294 4.414 4.120 0.000 0.000 0.285 31 V C 0.306 176.442 176.094 0.069 0.000 1.346 31 V CA -0.177 62.181 62.300 0.097 0.000 1.104 31 V CB -0.407 31.503 31.823 0.146 0.000 0.913 31 V HN 0.084 nan 8.190 nan 0.000 0.432 32 I N 2.010 122.631 120.570 0.086 0.000 2.396 32 I HA 0.201 4.371 4.170 0.000 0.000 0.289 32 I C -1.425 174.744 176.117 0.087 0.000 1.056 32 I CA -1.562 59.751 61.300 0.021 0.000 1.365 32 I CB 0.779 38.829 38.000 0.083 0.000 1.407 32 I HN 0.029 nan 8.210 nan 0.000 0.509 33 P HA -0.164 nan 4.420 nan 0.000 0.303 33 P C 0.623 178.026 177.300 0.173 0.000 1.438 33 P CA 0.509 63.704 63.100 0.158 0.000 0.737 33 P CB -0.199 31.635 31.700 0.225 0.000 1.402 34 E N -0.652 119.656 120.200 0.181 0.000 3.023 34 E HA -0.309 4.041 4.350 0.000 0.000 0.268 34 E C 1.250 177.934 176.600 0.141 0.000 1.099 34 E CA 1.459 57.954 56.400 0.159 0.000 0.762 34 E CB -1.257 28.505 29.700 0.103 0.000 1.380 34 E HN 0.328 nan 8.360 nan 0.000 0.456 35 K N -1.076 119.378 120.400 0.091 0.000 2.262 35 K HA -0.007 4.313 4.320 0.000 0.000 0.200 35 K C -0.171 176.403 176.600 -0.042 0.000 1.049 35 K CA 0.468 56.672 56.287 -0.137 0.000 0.979 35 K CB 0.237 32.428 32.500 -0.514 0.000 0.773 35 K HN 0.139 nan 8.250 nan 0.000 0.474 36 Y N -0.226 120.187 120.300 0.188 0.000 2.419 36 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 36 Y C 0.924 176.898 175.900 0.124 0.000 1.162 36 Y CA -0.803 57.434 58.100 0.230 0.000 1.174 36 Y CB 1.444 39.976 38.460 0.120 0.000 1.228 36 Y HN -0.052 nan 8.280 nan 0.000 0.473 37 G N 0.818 109.545 108.800 -0.121 0.000 2.642 37 G HA2 0.639 4.599 3.960 0.000 0.000 0.291 37 G HA3 0.639 4.599 3.960 0.000 0.000 0.291 37 G C -1.737 173.112 174.900 -0.085 0.000 1.345 37 G CA -0.859 44.102 45.100 -0.233 0.000 1.043 37 G HN 0.623 nan 8.290 nan 0.000 0.528 38 L N -0.025 121.181 121.223 -0.028 0.000 2.568 38 L HA 0.460 4.800 4.340 0.000 0.000 0.262 38 L C 1.179 178.079 176.870 0.050 0.000 0.980 38 L CA -0.699 54.183 54.840 0.070 0.000 0.882 38 L CB 1.491 43.641 42.059 0.152 0.000 1.198 38 L HN 0.680 nan 8.230 nan 0.000 0.425 39 A N 4.780 127.624 122.820 0.041 0.000 1.877 39 A HA -0.041 4.279 4.320 0.000 0.000 0.216 39 A C 0.685 178.257 177.584 -0.019 0.000 1.186 39 A CA 1.864 53.907 52.037 0.010 0.000 0.620 39 A CB -0.008 18.997 19.000 0.008 0.000 0.822 39 A HN 0.732 nan 8.150 nan 0.000 0.443 40 K N -3.963 116.439 120.400 0.002 0.000 2.772 40 K HA 0.493 4.813 4.320 0.000 0.000 0.292 40 K C -2.000 174.590 176.600 -0.017 0.000 1.049 40 K CA -0.821 55.431 56.287 -0.059 0.000 0.846 40 K CB 0.773 33.160 32.500 -0.189 0.000 1.514 40 K HN 0.013 nan 8.250 nan 0.000 0.373 41 V N 1.538 121.381 119.914 -0.118 0.000 2.443 41 V HA 0.373 4.493 4.120 0.000 0.000 0.293 41 V C -0.754 175.211 176.094 -0.216 0.000 1.021 41 V CA -0.402 61.736 62.300 -0.270 0.000 0.848 41 V CB 1.183 32.696 31.823 -0.517 0.000 0.998 41 V HN 0.832 nan 8.190 nan 0.000 0.424 42 E N 5.213 125.336 120.200 -0.129 0.000 2.263 42 E HA 0.728 5.078 4.350 0.000 0.000 0.264 42 E C -0.975 175.571 176.600 -0.090 0.000 0.923 42 E CA -1.231 55.117 56.400 -0.086 0.000 0.802 42 E CB 2.368 32.056 29.700 -0.020 0.000 1.228 42 E HN 0.540 nan 8.360 nan 0.000 0.417 43 R N 1.886 122.343 120.500 -0.072 0.000 2.288 43 R HA 0.187 4.527 4.340 0.000 0.000 0.326 43 R C -0.806 175.476 176.300 -0.031 0.000 0.959 43 R CA -0.598 55.467 56.100 -0.058 0.000 0.834 43 R CB 1.193 31.458 30.300 -0.059 0.000 1.157 43 R HN 0.634 nan 8.270 nan 0.000 0.470 44 E N 3.331 123.520 120.200 -0.019 0.000 2.227 44 E HA 0.334 4.684 4.350 0.000 0.000 0.282 44 E C -2.465 174.126 176.600 -0.015 0.000 1.015 44 E CA -2.351 54.042 56.400 -0.012 0.000 0.823 44 E CB 1.081 30.780 29.700 -0.002 0.000 1.081 44 E HN 0.127 nan 8.360 nan 0.000 0.396 45 P HA 0.043 nan 4.420 nan 0.000 0.271 45 P C -0.362 176.924 177.300 -0.024 0.000 1.216 45 P CA 0.034 63.120 63.100 -0.022 0.000 0.776 45 P CB 0.813 32.493 31.700 -0.032 0.000 0.881 46 I N 1.218 121.778 120.570 -0.017 0.000 2.834 46 I HA 0.359 4.529 4.170 0.000 0.000 0.239 46 I C 0.658 176.740 176.117 -0.057 0.000 1.073 46 I CA 0.487 61.779 61.300 -0.014 0.000 1.459 46 I CB -0.017 37.995 38.000 0.022 0.000 1.288 46 I HN 0.343 nan 8.210 nan 0.000 0.455 47 A N -0.657 122.128 122.820 -0.057 0.000 2.586 47 A HA 0.482 4.802 4.320 0.000 0.000 0.298 47 A C -0.940 176.588 177.584 -0.093 0.000 1.013 47 A CA -0.687 51.199 52.037 -0.250 0.000 0.707 47 A CB -0.031 18.715 19.000 -0.422 0.000 1.276 47 A HN 0.339 nan 8.150 nan 0.000 0.414 48 F N 0.074 120.021 119.950 -0.004 0.000 3.080 48 F HA -0.117 4.410 4.527 0.000 0.000 0.292 48 F C 1.796 177.593 175.800 -0.005 0.000 0.891 48 F CA 1.928 59.925 58.000 -0.004 0.000 1.086 48 F CB -1.456 37.542 39.000 -0.004 0.000 1.095 48 F HN 2.504 nan 8.300 nan 0.000 0.633 49 G N -1.876 106.977 108.800 0.088 0.000 2.267 49 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 49 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 49 G C 0.279 175.213 174.900 0.056 0.000 0.998 49 G CA 0.033 45.169 45.100 0.061 0.000 0.620 49 G HN 0.406 nan 8.290 nan 0.000 0.529 50 L N 0.551 121.826 121.223 0.088 0.000 2.483 50 L HA 0.637 4.977 4.340 0.000 0.000 0.276 50 L C 0.963 177.854 176.870 0.035 0.000 1.213 50 L CA 0.145 55.025 54.840 0.067 0.000 0.843 50 L CB 0.901 43.019 42.059 0.098 0.000 1.107 50 L HN 0.101 nan 8.230 nan 0.000 0.487 51 V N 1.072 120.999 119.914 0.022 0.000 3.160 51 V HA 0.879 4.999 4.120 0.000 0.000 0.310 51 V C -0.407 175.691 176.094 0.006 0.000 1.181 51 V CA -0.681 61.623 62.300 0.006 0.000 1.047 51 V CB 2.371 34.191 31.823 -0.006 0.000 1.068 51 V HN 0.989 nan 8.190 nan 0.000 0.441 52 A N 2.670 125.489 122.820 -0.001 0.000 2.384 52 A HA 0.928 5.248 4.320 0.000 0.000 0.312 52 A C -1.484 176.091 177.584 -0.016 0.000 1.113 52 A CA -0.652 51.387 52.037 0.003 0.000 0.779 52 A CB 1.430 20.435 19.000 0.008 0.000 1.307 52 A HN 0.708 nan 8.150 nan 0.000 0.436 53 L N 1.269 122.487 121.223 -0.007 0.000 2.287 53 L HA 0.460 4.800 4.340 0.000 0.000 0.287 53 L C -0.247 176.594 176.870 -0.049 0.000 1.022 53 L CA -0.312 54.485 54.840 -0.073 0.000 0.814 53 L CB 1.636 43.665 42.059 -0.050 0.000 1.217 53 L HN 0.662 nan 8.230 nan 0.000 0.420 54 K N 3.640 123.965 120.400 -0.125 0.000 2.307 54 K HA 0.524 4.844 4.320 0.000 0.000 0.263 54 K C -1.296 175.235 176.600 -0.114 0.000 0.973 54 K CA -0.353 55.899 56.287 -0.057 0.000 0.846 54 K CB 1.501 33.982 32.500 -0.032 0.000 1.100 54 K HN 0.200 nan 8.250 nan 0.000 0.438 55 F N 2.334 122.292 119.950 0.014 0.000 2.415 55 F HA 0.266 4.793 4.527 0.000 0.000 0.348 55 F C -0.223 175.585 175.800 0.014 0.000 1.119 55 F CA -0.655 57.409 58.000 0.106 0.000 1.069 55 F CB 0.785 39.874 39.000 0.148 0.000 1.124 55 F HN 0.405 nan 8.300 nan 0.000 0.472 56 Y N 3.203 123.564 120.300 0.101 0.000 2.751 56 Y HA 0.380 4.929 4.550 -0.000 0.000 0.333 56 Y C -0.015 175.903 175.900 0.030 0.000 1.122 56 Y CA -0.929 57.180 58.100 0.015 0.000 1.367 56 Y CB 0.079 38.526 38.460 -0.022 0.000 1.242 56 Y HN 0.187 nan 8.280 nan 0.000 0.505 57 V N 4.850 124.819 119.914 0.091 0.000 2.614 57 V HA 0.119 4.239 4.120 0.000 0.000 0.291 57 V C 0.317 176.513 176.094 0.169 0.000 1.049 57 V CA -0.686 61.700 62.300 0.144 0.000 1.038 57 V CB 0.926 32.859 31.823 0.184 0.000 0.980 57 V HN 0.483 nan 8.190 nan 0.000 0.481 58 L N 4.712 125.989 121.223 0.090 0.000 2.275 58 L HA 0.772 5.112 4.340 0.000 0.000 0.288 58 L C 0.762 177.735 176.870 0.171 0.000 1.046 58 L CA 0.285 55.057 54.840 -0.113 0.000 0.805 58 L CB 1.126 42.637 42.059 -0.913 0.000 1.193 58 L HN 0.858 nan 8.230 nan 0.000 0.426 59 G N 3.168 112.257 108.800 0.481 0.000 3.058 59 G HA2 0.714 4.674 3.960 0.000 0.000 0.282 59 G HA3 0.714 4.674 3.960 0.000 0.000 0.282 59 G C -1.183 173.817 174.900 0.168 0.000 1.248 59 G CA -0.665 44.699 45.100 0.440 0.000 0.822 59 G HN 0.448 nan 8.290 nan 0.000 0.579 60 R N -0.870 119.415 120.500 -0.358 0.000 2.799 60 R HA 0.367 4.707 4.340 0.000 0.000 0.270 60 R C -1.789 174.305 176.300 -0.344 0.000 1.010 60 R CA -0.797 54.996 56.100 -0.512 0.000 0.916 60 R CB 2.288 31.938 30.300 -1.084 0.000 1.228 60 R HN 0.488 nan 8.270 nan 0.000 0.469 61 D N 2.295 122.576 120.400 -0.198 0.000 2.564 61 D HA 0.108 4.748 4.640 0.000 0.000 0.226 61 D C -0.817 175.422 176.300 -0.102 0.000 1.149 61 D CA 0.051 53.996 54.000 -0.091 0.000 0.994 61 D CB 0.128 40.910 40.800 -0.030 0.000 1.029 61 D HN 0.503 nan 8.370 nan 0.000 0.517 62 E N 0.693 120.836 120.200 -0.095 0.000 2.422 62 E HA 0.214 4.564 4.350 0.000 0.000 0.280 62 E C -0.927 175.706 176.600 0.056 0.000 1.091 62 E CA -1.150 55.231 56.400 -0.031 0.000 0.849 62 E CB 0.384 30.047 29.700 -0.061 0.000 1.353 62 E HN 0.041 nan 8.360 nan 0.000 0.449 63 E N 0.279 120.511 120.200 0.053 0.000 2.442 63 E HA 0.287 4.637 4.350 0.000 0.000 0.262 63 E C 0.938 177.597 176.600 0.097 0.000 1.004 63 E CA 1.620 58.054 56.400 0.058 0.000 0.928 63 E CB 0.339 30.057 29.700 0.030 0.000 0.937 63 E HN 1.007 nan 8.360 nan 0.000 0.446 64 G N 2.361 111.190 108.800 0.049 0.000 2.241 64 G HA2 -0.286 3.675 3.960 0.000 0.000 0.244 64 G HA3 -0.286 3.675 3.960 0.000 0.000 0.244 64 G C -0.384 174.452 174.900 -0.106 0.000 0.998 64 G CA 0.300 45.385 45.100 -0.026 0.000 0.621 64 G HN 0.480 nan 8.290 nan 0.000 0.519 65 Y N 1.123 121.361 120.300 -0.105 0.000 2.331 65 Y HA 0.684 5.234 4.550 0.000 0.000 0.338 65 Y C 0.425 176.257 175.900 -0.113 0.000 0.992 65 Y CA -0.271 57.740 58.100 -0.148 0.000 1.121 65 Y CB 2.252 40.572 38.460 -0.234 0.000 1.184 65 Y HN 0.258 nan 8.280 nan 0.000 0.469 66 S N 3.986 119.724 115.700 0.063 0.000 2.689 66 S HA 0.337 4.807 4.470 0.000 0.000 0.274 66 S C -0.007 174.530 174.600 -0.105 0.000 1.176 66 S CA -0.654 57.523 58.200 -0.038 0.000 1.014 66 S CB 0.012 63.212 63.200 0.001 0.000 1.071 66 S HN 0.593 nan 8.310 nan 0.000 0.478 67 F N 2.396 122.379 119.950 0.055 0.000 2.234 67 F HA -0.027 4.500 4.527 0.000 0.000 0.299 67 F C 1.934 177.635 175.800 -0.166 0.000 1.087 67 F CA 0.869 58.811 58.000 -0.097 0.000 1.340 67 F CB -0.030 38.945 39.000 -0.042 0.000 1.031 67 F HN 0.515 nan 8.300 nan 0.000 0.500 68 D N 0.366 120.806 120.400 0.067 0.000 2.123 68 D HA -0.181 4.459 4.640 0.000 0.000 0.196 68 D C 2.004 178.253 176.300 -0.085 0.000 0.992 68 D CA 1.418 55.414 54.000 -0.006 0.000 0.833 68 D CB -0.222 40.584 40.800 0.010 0.000 0.954 68 D HN 0.353 nan 8.370 nan 0.000 0.455 69 E N -0.159 119.979 120.200 -0.103 0.000 2.110 69 E HA -0.118 4.232 4.350 0.000 0.000 0.193 69 E C 2.159 178.603 176.600 -0.260 0.000 0.988 69 E CA 0.633 56.949 56.400 -0.140 0.000 0.804 69 E CB 0.109 29.750 29.700 -0.099 0.000 0.745 69 E HN 0.174 nan 8.360 nan 0.000 0.458 70 V N 1.351 121.028 119.914 -0.395 0.000 2.453 70 V HA -0.213 3.907 4.120 0.000 0.000 0.247 70 V C 2.319 177.911 176.094 -0.836 0.000 1.048 70 V CA 1.693 63.595 62.300 -0.663 0.000 1.049 70 V CB -0.603 30.746 31.823 -0.791 0.000 0.672 70 V HN 0.291 nan 8.190 nan 0.000 0.457 71 A N -0.116 122.394 122.820 -0.517 0.000 1.873 71 A HA -0.235 4.085 4.320 0.000 0.000 0.215 71 A C 2.160 179.623 177.584 -0.202 0.000 1.186 71 A CA 1.819 53.646 52.037 -0.349 0.000 0.616 71 A CB -0.513 18.414 19.000 -0.121 0.000 0.823 71 A HN 0.588 nan 8.150 nan 0.000 0.442 72 E N -0.468 119.635 120.200 -0.161 0.000 2.130 72 E HA -0.218 4.132 4.350 0.000 0.000 0.196 72 E C 2.038 178.588 176.600 -0.084 0.000 0.998 72 E CA 1.180 57.526 56.400 -0.088 0.000 0.806 72 E CB -0.070 29.583 29.700 -0.077 0.000 0.738 72 E HN 0.277 nan 8.360 nan 0.000 0.459 73 K N 0.330 120.631 120.400 -0.166 0.000 2.057 73 K HA -0.118 4.202 4.320 0.000 0.000 0.207 73 K C 1.848 178.466 176.600 0.030 0.000 1.049 73 K CA 1.058 57.278 56.287 -0.111 0.000 0.931 73 K CB -0.303 32.076 32.500 -0.202 0.000 0.714 73 K HN 0.091 nan 8.250 nan 0.000 0.440 74 F N 1.983 121.865 119.950 -0.115 0.000 2.171 74 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 74 F C 2.101 177.857 175.800 -0.074 0.000 1.090 74 F CA 0.883 58.809 58.000 -0.123 0.000 1.293 74 F CB -0.859 38.042 39.000 -0.166 0.000 1.013 74 F HN 0.183 nan 8.300 nan 0.000 0.486 75 E N 0.109 120.392 120.200 0.137 0.000 2.273 75 E HA -0.232 4.118 4.350 0.000 0.000 0.198 75 E C 1.761 178.389 176.600 0.046 0.000 1.002 75 E CA 1.436 57.878 56.400 0.070 0.000 0.828 75 E CB -0.317 29.406 29.700 0.037 0.000 0.747 75 E HN 0.607 nan 8.360 nan 0.000 0.491 76 E N 0.541 120.767 120.200 0.044 0.000 2.230 76 E HA 0.004 4.354 4.350 0.000 0.000 0.192 76 E C 0.692 177.309 176.600 0.028 0.000 0.987 76 E CA 0.002 56.418 56.400 0.027 0.000 0.841 76 E CB 0.291 30.002 29.700 0.018 0.000 0.783 76 E HN -0.039 nan 8.360 nan 0.000 0.481 77 V N 2.482 122.420 119.914 0.040 0.000 3.032 77 V HA -0.097 4.023 4.120 0.000 0.000 0.307 77 V C 0.637 176.735 176.094 0.008 0.000 1.097 77 V CA 0.325 62.637 62.300 0.021 0.000 1.191 77 V CB 0.708 32.534 31.823 0.006 0.000 0.964 77 V HN 0.197 nan 8.190 nan 0.000 0.494 78 E N 3.527 123.728 120.200 0.001 0.000 2.354 78 E HA 0.096 4.446 4.350 0.000 0.000 0.269 78 E C 0.368 176.965 176.600 -0.004 0.000 1.036 78 E CA -0.036 56.364 56.400 0.000 0.000 0.876 78 E CB 0.187 29.888 29.700 0.001 0.000 1.009 78 E HN 0.789 nan 8.360 nan 0.000 0.416 79 N N 1.404 120.104 118.700 -0.001 0.000 2.925 79 N HA -0.152 4.588 4.740 0.000 0.000 0.244 79 N C -1.118 174.391 175.510 -0.001 0.000 1.000 79 N CA 0.703 53.753 53.050 -0.001 0.000 0.895 79 N CB -1.165 37.320 38.487 -0.003 0.000 1.119 79 N HN 0.185 nan 8.380 nan 0.000 0.569 80 V N 1.556 121.471 119.914 0.001 0.000 2.294 80 V HA 0.133 4.253 4.120 0.000 0.000 0.272 80 V C 1.513 177.617 176.094 0.017 0.000 1.027 80 V CA -0.192 62.112 62.300 0.006 0.000 0.823 80 V CB 1.624 33.450 31.823 0.004 0.000 1.030 80 V HN 0.127 nan 8.190 nan 0.000 0.457 81 E N 3.920 124.132 120.200 0.019 0.000 2.150 81 E HA -0.065 4.285 4.350 0.000 0.000 0.193 81 E C 0.661 177.277 176.600 0.026 0.000 0.985 81 E CA 1.128 57.540 56.400 0.020 0.000 0.814 81 E CB 0.313 30.024 29.700 0.019 0.000 0.752 81 E HN 0.876 nan 8.360 nan 0.000 0.466 82 S N -2.578 113.143 115.700 0.035 0.000 2.622 82 S HA 0.682 5.152 4.470 0.000 0.000 0.275 82 S C -1.303 173.338 174.600 0.069 0.000 1.112 82 S CA -0.720 57.507 58.200 0.045 0.000 0.837 82 S CB 0.899 64.119 63.200 0.035 0.000 1.082 82 S HN 0.370 nan 8.310 nan 0.000 0.456 83 A N 0.599 123.469 122.820 0.084 0.000 2.375 83 A HA 0.856 5.176 4.320 0.000 0.000 0.295 83 A C -1.054 176.576 177.584 0.075 0.000 1.066 83 A CA -0.363 51.752 52.037 0.130 0.000 0.722 83 A CB 1.632 20.774 19.000 0.237 0.000 1.206 83 A HN 0.814 nan 8.150 nan 0.000 0.435 84 E N 1.411 121.649 120.200 0.064 0.000 2.224 84 E HA 0.426 4.776 4.350 0.000 0.000 0.265 84 E C -1.030 175.576 176.600 0.010 0.000 0.878 84 E CA -0.438 55.978 56.400 0.028 0.000 0.759 84 E CB 1.981 31.693 29.700 0.020 0.000 1.164 84 E HN 0.753 nan 8.360 nan 0.000 0.414 85 V N 5.253 125.164 119.914 -0.005 0.000 2.446 85 V HA 0.084 4.204 4.120 0.000 0.000 0.276 85 V C 0.845 176.913 176.094 -0.043 0.000 1.030 85 V CA 0.856 63.137 62.300 -0.032 0.000 1.033 85 V CB 1.097 32.920 31.823 0.000 0.000 0.993 85 V HN 0.911 nan 8.190 nan 0.000 0.477 86 E N 3.885 124.038 120.200 -0.078 0.000 2.045 86 E HA 0.076 4.426 4.350 0.000 0.000 0.190 86 E C 0.510 177.064 176.600 -0.077 0.000 0.968 86 E CA 1.080 57.437 56.400 -0.072 0.000 0.813 86 E CB 0.463 30.111 29.700 -0.088 0.000 0.780 86 E HN 0.851 nan 8.360 nan 0.000 0.455 87 T N -1.195 113.287 114.554 -0.120 0.000 2.993 87 T HA 0.483 4.833 4.350 0.000 0.000 0.312 87 T C -1.026 173.587 174.700 -0.144 0.000 1.115 87 T CA -0.908 61.133 62.100 -0.098 0.000 1.027 87 T CB 1.789 70.611 68.868 -0.077 0.000 1.116 87 T HN -0.001 nan 8.240 nan 0.000 0.464 88 V N 2.046 121.907 119.914 -0.087 0.000 2.628 88 V HA 0.925 5.045 4.120 0.000 0.000 0.306 88 V C -0.934 175.152 176.094 -0.012 0.000 1.045 88 V CA -0.160 62.088 62.300 -0.087 0.000 0.905 88 V CB 1.867 33.709 31.823 0.033 0.000 0.997 88 V HN 1.279 nan 8.190 nan 0.000 0.436 89 S N 5.147 120.850 115.700 0.005 0.000 2.579 89 S HA 0.647 5.117 4.470 0.000 0.000 0.272 89 S C -1.008 173.631 174.600 0.064 0.000 1.141 89 S CA -1.070 57.150 58.200 0.033 0.000 0.843 89 S CB 1.807 65.019 63.200 0.021 0.000 1.122 89 S HN 1.061 nan 8.310 nan 0.000 0.468 90 R N 0.412 120.949 120.500 0.061 0.000 2.500 90 R HA 0.816 5.156 4.340 0.000 0.000 0.277 90 R C -0.693 175.645 176.300 0.063 0.000 1.026 90 R CA -0.597 55.544 56.100 0.069 0.000 1.058 90 R CB 0.042 30.374 30.300 0.053 0.000 1.078 90 R HN 0.603 nan 8.270 nan 0.000 0.509 91 I N 0.000 120.615 120.570 0.074 0.000 2.984 91 I HA 0.000 4.170 4.170 0.000 0.000 0.288 91 I CA 0.000 61.342 61.300 0.070 0.000 1.566 91 I CB 0.000 38.050 38.000 0.083 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494