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 1n59_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.092 176.117 -0.041 0.000 1.063 1 I CA 0.000 61.252 61.300 -0.079 0.000 1.566 1 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 2 Q N 3.450 123.270 119.800 0.034 0.000 2.347 2 Q HA 0.617 4.967 4.340 0.017 0.000 0.271 2 Q C -1.663 174.429 176.000 0.154 0.000 1.064 2 Q CA -1.079 54.797 55.803 0.122 0.000 0.800 2 Q CB 3.172 31.976 28.738 0.111 0.000 1.304 2 Q HN 0.547 nan 8.270 nan 0.000 0.438 3 K N 1.621 122.167 120.400 0.242 0.000 2.507 3 K HA 0.407 4.737 4.320 0.017 0.000 0.251 3 K C -1.045 175.668 176.600 0.188 0.000 0.943 3 K CA -0.597 55.804 56.287 0.190 0.000 0.794 3 K CB 2.263 34.870 32.500 0.178 0.000 1.188 3 K HN 0.443 nan 8.250 nan 0.000 0.428 4 T N 4.698 119.317 114.554 0.108 0.000 2.884 4 T HA 0.170 4.530 4.350 0.017 0.000 0.298 4 T C -1.948 172.716 174.700 -0.059 0.000 0.998 4 T CA -1.031 61.090 62.100 0.034 0.000 1.124 4 T CB 0.491 69.386 68.868 0.045 0.000 0.931 4 T HN 0.377 nan 8.240 nan 0.000 0.531 5 P HA 0.087 nan 4.420 nan 0.000 0.272 5 P C -0.875 176.352 177.300 -0.121 0.000 1.254 5 P CA -0.367 62.626 63.100 -0.178 0.000 0.795 5 P CB 0.623 32.112 31.700 -0.351 0.000 1.022 6 Q N 0.708 120.429 119.800 -0.133 0.000 2.490 6 Q HA 0.397 4.747 4.340 0.017 0.000 0.255 6 Q C -0.423 175.516 176.000 -0.101 0.000 0.997 6 Q CA -0.367 55.379 55.803 -0.095 0.000 0.709 6 Q CB 0.992 29.674 28.738 -0.094 0.000 1.255 6 Q HN 0.467 nan 8.270 nan 0.000 0.486 7 I N 2.521 123.042 120.570 -0.082 0.000 2.329 7 I HA 0.064 4.244 4.170 0.017 0.000 0.295 7 I C 0.409 176.518 176.117 -0.013 0.000 1.109 7 I CA 0.144 61.399 61.300 -0.075 0.000 1.297 7 I CB 0.136 38.081 38.000 -0.091 0.000 1.433 7 I HN 0.217 nan 8.210 nan 0.000 0.509 8 Q N 5.184 125.002 119.800 0.030 0.000 2.241 8 Q HA 0.619 4.969 4.340 0.017 0.000 0.254 8 Q C -0.886 175.107 176.000 -0.012 0.000 0.917 8 Q CA -0.719 55.148 55.803 0.107 0.000 0.919 8 Q CB 2.883 31.787 28.738 0.277 0.000 1.237 8 Q HN 0.448 nan 8.270 nan 0.000 0.434 9 V N 3.137 123.064 119.914 0.022 0.000 2.680 9 V HA 0.664 4.794 4.120 0.017 0.000 0.309 9 V C -1.021 175.089 176.094 0.027 0.000 1.052 9 V CA -0.812 61.414 62.300 -0.124 0.000 0.908 9 V CB 0.803 32.632 31.823 0.010 0.000 1.001 9 V HN 0.787 nan 8.190 nan 0.000 0.431 10 Y N 0.851 121.183 120.300 0.055 0.000 2.774 10 Y HA 0.743 5.299 4.550 0.011 0.000 0.346 10 Y C -0.420 175.450 175.900 -0.050 0.000 1.222 10 Y CA -1.200 56.970 58.100 0.117 0.000 1.088 10 Y CB 0.638 39.175 38.460 0.128 0.000 1.354 10 Y HN 0.651 nan 8.280 nan 0.000 0.455 11 S N 0.763 116.669 115.700 0.343 0.000 2.747 11 S HA 0.581 5.061 4.470 0.017 0.000 0.300 11 S C 0.592 175.284 174.600 0.155 0.000 1.121 11 S CA -0.801 57.505 58.200 0.177 0.000 0.995 11 S CB 2.263 65.617 63.200 0.256 0.000 1.113 11 S HN 0.851 nan 8.310 nan 0.000 0.547 12 R N 0.486 120.995 120.500 0.014 0.000 2.075 12 R HA 0.129 4.479 4.340 0.017 0.000 0.226 12 R C -0.024 176.080 176.300 -0.325 0.000 1.114 12 R CA 1.321 57.293 56.100 -0.213 0.000 0.972 12 R CB -0.836 29.236 30.300 -0.379 0.000 0.869 12 R HN 0.799 nan 8.270 nan 0.000 0.437 13 H N -0.551 118.567 119.070 0.081 0.000 2.621 13 H HA 0.411 4.969 4.556 0.004 0.000 0.360 13 H C -2.218 173.177 175.328 0.111 0.000 1.163 13 H CA -2.755 53.332 56.048 0.066 0.000 1.194 13 H CB 1.261 31.042 29.762 0.032 0.000 1.649 13 H HN -0.079 nan 8.280 nan 0.000 0.532 14 P HA 0.072 nan 4.420 nan 0.000 0.267 14 P C -2.450 174.967 177.300 0.195 0.000 1.205 14 P CA -0.987 62.224 63.100 0.185 0.000 0.765 14 P CB -0.194 31.576 31.700 0.117 0.000 0.828 15 P HA 0.132 nan 4.420 nan 0.000 0.267 15 P C -0.721 176.657 177.300 0.131 0.000 1.205 15 P CA 0.427 63.681 63.100 0.257 0.000 0.765 15 P CB 0.541 32.478 31.700 0.395 0.000 0.828 16 E N 2.235 122.483 120.200 0.079 0.000 2.260 16 E HA 0.228 4.588 4.350 0.017 0.000 0.266 16 E C -0.806 175.805 176.600 0.019 0.000 0.887 16 E CA -0.890 55.533 56.400 0.039 0.000 0.777 16 E CB 1.021 30.730 29.700 0.015 0.000 1.205 16 E HN 0.356 nan 8.360 nan 0.000 0.414 17 N N 0.956 119.675 118.700 0.033 0.000 2.293 17 N HA 0.123 4.873 4.740 0.017 0.000 0.253 17 N C 1.095 176.606 175.510 0.002 0.000 1.248 17 N CA 1.735 54.803 53.050 0.031 0.000 0.845 17 N CB 0.341 38.852 38.487 0.041 0.000 1.073 17 N HN 0.848 nan 8.380 nan 0.000 0.464 18 G N 0.300 109.094 108.800 -0.009 0.000 2.168 18 G HA2 -0.348 3.622 3.960 0.017 0.000 0.263 18 G HA3 -0.348 3.622 3.960 0.017 0.000 0.263 18 G C 0.061 174.934 174.900 -0.045 0.000 0.977 18 G CA 0.436 45.524 45.100 -0.021 0.000 0.659 18 G HN 0.650 nan 8.290 nan 0.000 0.533 19 K N 0.858 121.215 120.400 -0.071 0.000 2.413 19 K HA 0.547 4.877 4.320 0.017 0.000 0.257 19 K C -2.576 173.940 176.600 -0.140 0.000 0.946 19 K CA -2.338 53.898 56.287 -0.084 0.000 0.823 19 K CB 1.988 34.447 32.500 -0.069 0.000 1.109 19 K HN -0.037 nan 8.250 nan 0.000 0.427 20 P HA 0.071 nan 4.420 nan 0.000 0.267 20 P C -0.933 176.295 177.300 -0.120 0.000 1.200 20 P CA -0.123 62.892 63.100 -0.142 0.000 0.772 20 P CB 0.607 32.268 31.700 -0.064 0.000 0.855 21 N N 1.240 119.829 118.700 -0.185 0.000 3.439 21 N HA 0.530 5.280 4.740 0.017 0.000 0.313 21 N C -1.659 173.896 175.510 0.076 0.000 1.598 21 N CA -0.521 52.492 53.050 -0.061 0.000 0.830 21 N CB 1.093 39.431 38.487 -0.247 0.000 1.849 21 N HN 0.129 nan 8.380 nan 0.000 0.598 22 I N 1.240 121.920 120.570 0.184 0.000 2.647 22 I HA 0.393 4.573 4.170 0.017 0.000 0.295 22 I C -0.986 175.210 176.117 0.132 0.000 1.078 22 I CA -0.901 60.510 61.300 0.186 0.000 1.048 22 I CB 2.416 40.440 38.000 0.041 0.000 1.239 22 I HN 0.307 nan 8.210 nan 0.000 0.421 23 L N 6.244 127.363 121.223 -0.174 0.000 2.309 23 L HA 0.560 4.910 4.340 0.017 0.000 0.282 23 L C -0.800 175.862 176.870 -0.347 0.000 1.036 23 L CA 0.028 54.494 54.840 -0.624 0.000 0.806 23 L CB 1.105 42.397 42.059 -1.278 0.000 1.220 23 L HN 0.511 nan 8.230 nan 0.000 0.429 24 N N 3.226 121.700 118.700 -0.377 0.000 2.284 24 N HA 0.371 5.121 4.740 0.017 0.000 0.300 24 N C -1.647 173.555 175.510 -0.513 0.000 1.047 24 N CA -0.357 52.477 53.050 -0.359 0.000 0.821 24 N CB 2.090 40.366 38.487 -0.352 0.000 1.337 24 N HN 0.624 nan 8.380 nan 0.000 0.482 25 c N 4.194 122.611 118.600 -0.306 0.000 2.362 25 c HA 0.373 4.953 4.570 0.017 0.000 0.309 25 c C -0.812 173.233 174.090 -0.075 0.000 1.110 25 c CA -0.688 55.497 56.329 -0.241 0.000 1.485 25 c CB -1.518 40.888 42.510 -0.173 0.000 1.949 25 c HN 0.617 nan 8.230 nan 0.000 0.419 26 Y N 5.004 125.162 120.300 -0.236 0.000 2.336 26 Y HA 0.586 5.148 4.550 0.021 0.000 0.335 26 Y C -0.237 175.641 175.900 -0.037 0.000 1.046 26 Y CA -0.352 57.721 58.100 -0.044 0.000 1.198 26 Y CB 1.302 39.821 38.460 0.098 0.000 1.182 26 Y HN 0.513 nan 8.280 nan 0.000 0.502 27 V N 6.744 126.577 119.914 -0.134 0.000 2.357 27 V HA 0.478 4.608 4.120 0.017 0.000 0.284 27 V C -0.052 175.874 176.094 -0.280 0.000 1.018 27 V CA -0.423 61.745 62.300 -0.219 0.000 0.841 27 V CB 1.158 32.831 31.823 -0.250 0.000 0.991 27 V HN 0.892 nan 8.190 nan 0.000 0.437 28 T N 0.972 115.304 114.554 -0.369 0.000 2.887 28 T HA 0.567 4.927 4.350 0.017 0.000 0.292 28 T C -0.281 174.171 174.700 -0.413 0.000 1.087 28 T CA -0.628 61.095 62.100 -0.627 0.000 1.009 28 T CB 1.871 70.042 68.868 -1.162 0.000 1.203 28 T HN 0.633 nan 8.240 nan 0.000 0.518 29 Q N -0.031 119.349 119.800 -0.699 0.000 2.468 29 Q HA -0.160 4.190 4.340 0.017 0.000 0.289 29 Q C -0.894 175.093 176.000 -0.021 0.000 1.299 29 Q CA 0.541 56.178 55.803 -0.277 0.000 0.838 29 Q CB -2.483 26.142 28.738 -0.188 0.000 1.195 29 Q HN 0.732 nan 8.270 nan 0.000 0.456 30 F N -2.065 117.837 119.950 -0.080 0.000 2.538 30 F HA 0.899 5.435 4.527 0.015 0.000 0.325 30 F C -0.228 175.721 175.800 0.248 0.000 1.066 30 F CA -1.230 56.744 58.000 -0.042 0.000 0.946 30 F CB 1.641 40.440 39.000 -0.336 0.000 1.199 30 F HN 0.040 nan 8.300 nan 0.000 0.473 31 H N 1.856 121.163 119.070 0.395 0.000 3.087 31 H HA 0.375 4.942 4.556 0.018 0.000 0.348 31 H C -3.034 172.549 175.328 0.425 0.000 1.092 31 H CA -1.804 54.484 56.048 0.399 0.000 1.285 31 H CB 3.139 33.066 29.762 0.274 0.000 1.875 31 H HN 0.518 nan 8.280 nan 0.000 0.512 32 P HA 0.120 nan 4.420 nan 0.000 0.274 32 P C -2.152 175.258 177.300 0.184 0.000 1.260 32 P CA -1.103 62.271 63.100 0.456 0.000 0.793 32 P CB 0.907 32.749 31.700 0.237 0.000 1.048 33 P HA -0.102 nan 4.420 nan 0.000 0.226 33 P C 0.482 177.784 177.300 0.003 0.000 1.153 33 P CA 1.130 63.824 63.100 -0.676 0.000 0.777 33 P CB -0.333 30.546 31.700 -1.370 0.000 0.794 34 H N 0.842 119.905 119.070 -0.012 0.000 2.955 34 H HA 0.424 4.990 4.556 0.017 0.000 0.290 34 H C -0.310 175.059 175.328 0.069 0.000 1.047 34 H CA 0.170 56.224 56.048 0.010 0.000 1.484 34 H CB -0.619 29.128 29.762 -0.026 0.000 1.501 34 H HN 0.003 nan 8.280 nan 0.000 0.521 35 I N 3.651 123.967 120.570 -0.424 0.000 2.827 35 I HA 0.293 4.473 4.170 0.017 0.000 0.298 35 I C -1.472 174.390 176.117 -0.425 0.000 1.235 35 I CA -0.796 60.273 61.300 -0.384 0.000 1.021 35 I CB 1.931 39.663 38.000 -0.447 0.000 1.259 35 I HN 0.715 nan 8.210 nan 0.000 0.427 36 E N 7.152 127.158 120.200 -0.323 0.000 2.176 36 E HA 0.605 4.965 4.350 0.017 0.000 0.267 36 E C -1.769 174.718 176.600 -0.189 0.000 0.893 36 E CA -0.631 55.629 56.400 -0.233 0.000 0.761 36 E CB 1.582 31.176 29.700 -0.176 0.000 1.133 36 E HN 0.543 nan 8.360 nan 0.000 0.409 37 I N 3.879 124.352 120.570 -0.162 0.000 2.439 37 I HA 0.275 4.455 4.170 0.017 0.000 0.285 37 I C -0.412 175.633 176.117 -0.120 0.000 1.021 37 I CA -0.595 60.615 61.300 -0.150 0.000 1.091 37 I CB 1.826 39.731 38.000 -0.158 0.000 1.242 37 I HN 0.465 nan 8.210 nan 0.000 0.439 38 Q N 5.938 125.669 119.800 -0.116 0.000 2.348 38 Q HA 0.684 5.034 4.340 0.017 0.000 0.271 38 Q C -1.071 174.863 176.000 -0.111 0.000 1.067 38 Q CA -0.895 54.847 55.803 -0.102 0.000 0.839 38 Q CB 3.322 32.009 28.738 -0.086 0.000 1.354 38 Q HN 0.549 nan 8.270 nan 0.000 0.447 39 M N 2.633 122.172 119.600 -0.101 0.000 2.364 39 M HA 0.492 4.982 4.480 0.017 0.000 0.334 39 M C -1.142 175.110 176.300 -0.080 0.000 1.107 39 M CA -0.504 54.734 55.300 -0.104 0.000 0.988 39 M CB 1.201 33.731 32.600 -0.115 0.000 1.673 39 M HN 0.353 nan 8.290 nan 0.000 0.441 40 L N 2.702 123.875 121.223 -0.082 0.000 2.346 40 L HA 0.633 4.983 4.340 0.017 0.000 0.274 40 L C -0.444 176.361 176.870 -0.108 0.000 1.007 40 L CA -0.783 54.007 54.840 -0.083 0.000 0.818 40 L CB 2.034 44.036 42.059 -0.094 0.000 1.284 40 L HN 0.610 nan 8.230 nan 0.000 0.424 41 K N 2.881 123.188 120.400 -0.156 0.000 2.502 41 K HA 0.305 4.635 4.320 0.017 0.000 0.254 41 K C -0.591 175.871 176.600 -0.229 0.000 0.947 41 K CA -0.483 55.591 56.287 -0.356 0.000 0.834 41 K CB 0.787 33.108 32.500 -0.299 0.000 1.112 41 K HN 0.664 nan 8.250 nan 0.000 0.427 42 N N 3.241 121.807 118.700 -0.224 0.000 2.740 42 N HA -0.208 4.542 4.740 0.017 0.000 0.248 42 N C 0.588 176.066 175.510 -0.052 0.000 1.062 42 N CA 1.511 54.500 53.050 -0.102 0.000 0.704 42 N CB -1.303 37.130 38.487 -0.090 0.000 0.968 42 N HN 1.132 nan 8.380 nan 0.000 0.547 43 G N -1.161 107.617 108.800 -0.037 0.000 2.257 43 G HA2 -0.399 3.571 3.960 0.017 0.000 0.267 43 G HA3 -0.399 3.571 3.960 0.017 0.000 0.267 43 G C 0.185 175.065 174.900 -0.033 0.000 0.984 43 G CA 1.148 46.239 45.100 -0.015 0.000 0.626 43 G HN 0.624 nan 8.290 nan 0.000 0.540 44 K N 0.686 121.057 120.400 -0.049 0.000 2.098 44 K HA 0.504 4.834 4.320 0.017 0.000 0.261 44 K C 0.463 177.034 176.600 -0.049 0.000 0.987 44 K CA -0.686 55.576 56.287 -0.042 0.000 0.916 44 K CB 0.630 33.108 32.500 -0.037 0.000 1.039 44 K HN 0.141 nan 8.250 nan 0.000 0.455 45 K N 3.821 124.197 120.400 -0.040 0.000 2.218 45 K HA 0.212 4.542 4.320 0.017 0.000 0.276 45 K C -0.585 175.995 176.600 -0.033 0.000 1.022 45 K CA -0.386 55.875 56.287 -0.043 0.000 0.946 45 K CB 0.592 33.067 32.500 -0.041 0.000 1.000 45 K HN 0.507 nan 8.250 nan 0.000 0.468 46 I N 7.006 127.556 120.570 -0.034 0.000 2.365 46 I HA 0.141 4.321 4.170 0.017 0.000 0.291 46 I C -1.167 174.935 176.117 -0.026 0.000 1.004 46 I CA -1.976 59.313 61.300 -0.017 0.000 1.311 46 I CB 1.503 39.500 38.000 -0.005 0.000 1.401 46 I HN 0.665 nan 8.210 nan 0.000 0.491 47 P HA -0.149 nan 4.420 nan 0.000 0.213 47 P C 0.565 177.850 177.300 -0.026 0.000 1.169 47 P CA 0.840 63.929 63.100 -0.019 0.000 0.885 47 P CB 0.121 31.816 31.700 -0.008 0.000 0.779 48 K N 1.979 122.369 120.400 -0.017 0.000 2.081 48 K HA 0.188 4.518 4.320 0.017 0.000 0.230 48 K C -1.103 175.466 176.600 -0.051 0.000 1.199 48 K CA 0.140 56.413 56.287 -0.023 0.000 1.130 48 K CB -0.803 31.696 32.500 -0.002 0.000 1.386 48 K HN -0.084 nan 8.250 nan 0.000 0.280 49 V N 3.285 123.152 119.914 -0.077 0.000 2.604 49 V HA 0.291 4.421 4.120 0.017 0.000 0.305 49 V C -0.386 175.605 176.094 -0.171 0.000 1.043 49 V CA -0.915 61.306 62.300 -0.131 0.000 0.888 49 V CB 1.872 33.622 31.823 -0.121 0.000 0.995 49 V HN 0.559 nan 8.190 nan 0.000 0.429 50 E N 4.335 124.347 120.200 -0.314 0.000 2.204 50 E HA 0.596 4.956 4.350 0.017 0.000 0.276 50 E C -0.989 175.401 176.600 -0.350 0.000 0.974 50 E CA -0.803 55.384 56.400 -0.354 0.000 0.815 50 E CB 1.663 31.057 29.700 -0.509 0.000 1.119 50 E HN 0.411 nan 8.360 nan 0.000 0.393 51 M N 2.017 121.521 119.600 -0.160 0.000 2.364 51 M HA 0.445 4.935 4.480 0.017 0.000 0.334 51 M C -0.308 176.004 176.300 0.019 0.000 1.107 51 M CA -0.564 54.698 55.300 -0.064 0.000 0.988 51 M CB 0.874 33.460 32.600 -0.024 0.000 1.673 51 M HN 0.687 nan 8.290 nan 0.000 0.441 52 S N 0.163 115.923 115.700 0.099 0.000 2.703 52 S HA 0.561 5.041 4.470 0.017 0.000 0.273 52 S C -1.057 173.635 174.600 0.154 0.000 1.178 52 S CA -0.923 57.358 58.200 0.135 0.000 0.838 52 S CB 1.159 64.476 63.200 0.195 0.000 1.178 52 S HN 0.715 nan 8.310 nan 0.000 0.494 53 D N -0.306 120.164 120.400 0.116 0.000 2.723 53 D HA -0.154 4.496 4.640 0.017 0.000 0.236 53 D C -0.115 176.270 176.300 0.143 0.000 1.138 53 D CA 1.300 55.365 54.000 0.108 0.000 0.676 53 D CB -1.334 39.538 40.800 0.120 0.000 1.069 53 D HN 0.700 nan 8.370 nan 0.000 0.430 54 M N 0.665 120.331 119.600 0.111 0.000 2.240 54 M HA 0.325 4.815 4.480 0.017 0.000 0.333 54 M C 0.342 176.641 176.300 -0.001 0.000 1.110 54 M CA 0.532 55.904 55.300 0.121 0.000 1.173 54 M CB 0.616 33.286 32.600 0.117 0.000 1.458 54 M HN 0.292 nan 8.290 nan 0.000 0.458 55 S N 2.325 118.008 115.700 -0.028 0.000 2.643 55 S HA 0.654 5.134 4.470 0.017 0.000 0.266 55 S C -1.471 172.974 174.600 -0.257 0.000 1.130 55 S CA -1.040 56.973 58.200 -0.312 0.000 0.817 55 S CB 0.812 63.861 63.200 -0.250 0.000 1.107 55 S HN 0.634 nan 8.310 nan 0.000 0.471 56 F N 1.219 121.046 119.950 -0.205 0.000 2.661 56 F HA 0.893 5.432 4.527 0.020 0.000 0.347 56 F C 0.927 176.493 175.800 -0.391 0.000 1.086 56 F CA -0.399 57.422 58.000 -0.298 0.000 1.016 56 F CB 1.186 40.020 39.000 -0.278 0.000 1.368 56 F HN 0.963 nan 8.300 nan 0.000 0.505 57 S N -0.865 114.755 115.700 -0.133 0.000 2.798 57 S HA 0.442 4.922 4.470 0.017 0.000 0.312 57 S C 0.557 174.928 174.600 -0.381 0.000 1.122 57 S CA -0.797 57.251 58.200 -0.254 0.000 0.949 57 S CB 1.645 64.776 63.200 -0.116 0.000 1.235 57 S HN 0.634 nan 8.310 nan 0.000 0.552 58 K N 0.111 120.304 120.400 -0.346 0.000 2.362 58 K HA -0.074 4.256 4.320 0.017 0.000 0.200 58 K C 1.203 177.467 176.600 -0.561 0.000 1.046 58 K CA 1.160 57.167 56.287 -0.467 0.000 0.952 58 K CB -0.138 32.204 32.500 -0.263 0.000 0.753 58 K HN 0.674 nan 8.250 nan 0.000 0.466 59 D N -0.997 119.204 120.400 -0.332 0.000 2.347 59 D HA -0.138 4.512 4.640 0.017 0.000 0.213 59 D C -0.218 176.074 176.300 -0.013 0.000 0.985 59 D CA 0.537 54.458 54.000 -0.131 0.000 0.879 59 D CB 0.218 41.011 40.800 -0.011 0.000 0.919 59 D HN 0.330 nan 8.370 nan 0.000 0.526 60 W N 0.677 121.943 121.300 -0.058 0.000 2.046 60 W HA -0.256 4.414 4.660 0.016 0.000 0.263 60 W C 0.315 176.678 176.519 -0.259 0.000 1.048 60 W CA 0.309 57.538 57.345 -0.194 0.000 0.474 60 W CB -2.406 26.966 29.460 -0.146 0.000 2.069 60 W HN 0.040 nan 8.180 nan 0.000 1.264 61 S N 0.304 116.036 115.700 0.055 0.000 2.584 61 S HA 0.653 5.133 4.470 0.017 0.000 0.273 61 S C -0.226 174.286 174.600 -0.147 0.000 1.311 61 S CA -0.817 57.380 58.200 -0.005 0.000 1.034 61 S CB 0.929 64.194 63.200 0.107 0.000 0.939 61 S HN 0.052 nan 8.310 nan 0.000 0.513 62 F N 1.147 120.870 119.950 -0.379 0.000 2.410 62 F HA 0.454 4.990 4.527 0.015 0.000 0.334 62 F C -0.033 175.597 175.800 -0.284 0.000 1.134 62 F CA -0.325 57.415 58.000 -0.433 0.000 1.227 62 F CB 0.400 38.807 39.000 -0.987 0.000 1.194 62 F HN 0.500 nan 8.300 nan 0.000 0.571 63 Y N 2.763 123.039 120.300 -0.039 0.000 2.386 63 Y HA 0.630 5.188 4.550 0.015 0.000 0.334 63 Y C -0.395 175.608 175.900 0.171 0.000 1.002 63 Y CA -1.321 56.790 58.100 0.018 0.000 1.068 63 Y CB 1.852 40.291 38.460 -0.036 0.000 1.203 63 Y HN 0.440 nan 8.280 nan 0.000 0.443 64 I N 4.072 124.847 120.570 0.341 0.000 2.802 64 I HA 0.529 4.709 4.170 0.017 0.000 0.298 64 I C -2.039 174.270 176.117 0.320 0.000 1.176 64 I CA -1.170 60.327 61.300 0.328 0.000 1.025 64 I CB 2.159 40.339 38.000 0.299 0.000 1.243 64 I HN 0.567 nan 8.210 nan 0.000 0.424 65 L N 6.935 128.368 121.223 0.350 0.000 2.334 65 L HA 0.900 5.250 4.340 0.017 0.000 0.273 65 L C -0.926 176.045 176.870 0.169 0.000 1.013 65 L CA -0.119 54.925 54.840 0.340 0.000 0.816 65 L CB 1.679 43.929 42.059 0.319 0.000 1.278 65 L HN 0.644 nan 8.230 nan 0.000 0.431 66 A N 2.763 125.635 122.820 0.087 0.000 2.353 66 A HA 0.748 5.078 4.320 0.017 0.000 0.299 66 A C -1.372 176.181 177.584 -0.052 0.000 1.089 66 A CA -0.415 51.592 52.037 -0.051 0.000 0.736 66 A CB 0.474 19.421 19.000 -0.090 0.000 1.195 66 A HN 0.999 nan 8.150 nan 0.000 0.447 67 H N -0.673 118.355 119.070 -0.071 0.000 2.864 67 H HA 0.936 5.498 4.556 0.010 0.000 0.354 67 H C -0.371 174.901 175.328 -0.094 0.000 1.208 67 H CA -0.423 55.563 56.048 -0.103 0.000 1.191 67 H CB 1.940 31.659 29.762 -0.073 0.000 1.889 67 H HN 0.609 nan 8.280 nan 0.000 0.574 68 T N -0.616 113.950 114.554 0.020 0.000 2.977 68 T HA 0.236 4.596 4.350 0.017 0.000 0.345 68 T C -1.374 173.364 174.700 0.064 0.000 1.562 68 T CA -0.834 61.264 62.100 -0.002 0.000 1.090 68 T CB 1.326 70.147 68.868 -0.079 0.000 1.383 68 T HN 0.764 nan 8.240 nan 0.000 0.484 69 E N 1.820 122.079 120.200 0.098 0.000 2.373 69 E HA 0.625 4.985 4.350 0.017 0.000 0.263 69 E C -0.537 176.197 176.600 0.223 0.000 1.073 69 E CA -0.129 56.356 56.400 0.141 0.000 0.894 69 E CB 0.620 30.375 29.700 0.091 0.000 1.008 69 E HN 0.495 nan 8.360 nan 0.000 0.420 70 F N -1.740 118.161 119.950 -0.083 0.000 2.799 70 F HA 0.416 4.947 4.527 0.007 0.000 0.316 70 F C -1.593 174.155 175.800 -0.086 0.000 1.155 70 F CA -0.938 57.001 58.000 -0.102 0.000 0.916 70 F CB 1.097 39.943 39.000 -0.257 0.000 1.294 70 F HN 0.162 nan 8.300 nan 0.000 0.447 71 T N 4.275 118.626 114.554 -0.338 0.000 2.934 71 T HA 0.454 4.814 4.350 0.017 0.000 0.328 71 T C -2.790 171.760 174.700 -0.250 0.000 1.068 71 T CA -1.084 60.774 62.100 -0.404 0.000 1.018 71 T CB 1.253 70.043 68.868 -0.132 0.000 1.009 71 T HN 0.520 nan 8.240 nan 0.000 0.471 72 P HA 0.202 nan 4.420 nan 0.000 0.269 72 P C -0.262 177.134 177.300 0.159 0.000 1.211 72 P CA 0.049 63.212 63.100 0.104 0.000 0.781 72 P CB 0.690 32.508 31.700 0.197 0.000 0.877 73 T N 0.028 114.740 114.554 0.265 0.000 2.778 73 T HA 0.163 4.523 4.350 0.017 0.000 0.293 73 T C 0.864 175.674 174.700 0.182 0.000 1.144 73 T CA -0.189 62.019 62.100 0.179 0.000 1.010 73 T CB 1.877 70.854 68.868 0.182 0.000 1.325 73 T HN 0.296 nan 8.240 nan 0.000 0.515 74 E N 0.309 120.581 120.200 0.119 0.000 2.122 74 E HA -0.021 4.339 4.350 0.017 0.000 0.190 74 E C 2.139 178.795 176.600 0.095 0.000 0.977 74 E CA 1.843 58.298 56.400 0.091 0.000 0.820 74 E CB -0.103 29.631 29.700 0.055 0.000 0.770 74 E HN 0.718 nan 8.360 nan 0.000 0.462 75 T N -1.556 113.054 114.554 0.093 0.000 2.894 75 T HA -0.021 4.339 4.350 0.017 0.000 0.258 75 T C 0.591 175.350 174.700 0.099 0.000 1.043 75 T CA 0.288 62.434 62.100 0.076 0.000 1.141 75 T CB -0.421 68.480 68.868 0.055 0.000 0.873 75 T HN -0.107 nan 8.240 nan 0.000 0.449 76 D N 2.556 123.041 120.400 0.142 0.000 2.571 76 D HA 0.140 4.790 4.640 0.017 0.000 0.231 76 D C -0.431 175.973 176.300 0.174 0.000 1.133 76 D CA 0.871 54.949 54.000 0.130 0.000 0.862 76 D CB 0.619 41.573 40.800 0.256 0.000 1.179 76 D HN 0.299 nan 8.370 nan 0.000 0.474 77 T N 2.606 117.153 114.554 -0.011 0.000 2.809 77 T HA 0.359 4.719 4.350 0.017 0.000 0.284 77 T C -0.650 173.995 174.700 -0.092 0.000 0.992 77 T CA -0.520 61.641 62.100 0.102 0.000 0.957 77 T CB 0.434 69.359 68.868 0.095 0.000 0.942 77 T HN 0.093 nan 8.240 nan 0.000 0.439 78 Y N 1.350 121.815 120.300 0.275 0.000 2.446 78 Y HA 0.768 5.331 4.550 0.021 0.000 0.338 78 Y C 0.340 176.293 175.900 0.087 0.000 1.055 78 Y CA -0.880 57.280 58.100 0.100 0.000 1.101 78 Y CB 1.787 40.185 38.460 -0.104 0.000 1.221 78 Y HN 0.831 nan 8.280 nan 0.000 0.460 79 A N 0.704 123.553 122.820 0.049 0.000 2.609 79 A HA 0.696 5.026 4.320 0.017 0.000 0.291 79 A C -1.868 175.616 177.584 -0.167 0.000 1.096 79 A CA -0.728 51.232 52.037 -0.129 0.000 0.684 79 A CB 1.237 20.002 19.000 -0.391 0.000 1.282 79 A HN 0.805 nan 8.150 nan 0.000 0.412 80 c N 0.857 119.329 118.600 -0.213 0.000 2.340 80 c HA 0.771 5.351 4.570 0.017 0.000 0.323 80 c C -0.025 173.945 174.090 -0.201 0.000 1.260 80 c CA -0.436 55.783 56.329 -0.183 0.000 1.464 80 c CB 0.110 42.524 42.510 -0.161 0.000 2.156 80 c HN 0.825 nan 8.230 nan 0.000 0.476 81 R N 4.887 125.283 120.500 -0.174 0.000 2.246 81 R HA 0.708 5.058 4.340 0.017 0.000 0.332 81 R C -1.299 174.920 176.300 -0.136 0.000 0.974 81 R CA -0.244 55.764 56.100 -0.153 0.000 0.837 81 R CB 1.048 31.269 30.300 -0.131 0.000 1.145 81 R HN 0.650 nan 8.270 nan 0.000 0.467 82 V N 4.367 124.201 119.914 -0.133 0.000 2.581 82 V HA 0.408 4.538 4.120 0.017 0.000 0.303 82 V C -0.370 175.659 176.094 -0.109 0.000 1.041 82 V CA -0.759 61.454 62.300 -0.146 0.000 0.907 82 V CB 1.922 33.634 31.823 -0.184 0.000 0.994 82 V HN 0.655 nan 8.190 nan 0.000 0.442 83 K N 3.715 124.049 120.400 -0.109 0.000 2.463 83 K HA 0.526 4.856 4.320 0.017 0.000 0.255 83 K C -1.281 175.303 176.600 -0.027 0.000 0.942 83 K CA -0.575 55.675 56.287 -0.062 0.000 0.814 83 K CB 0.981 33.439 32.500 -0.070 0.000 1.122 83 K HN 0.976 nan 8.250 nan 0.000 0.425 84 H N 2.838 121.843 119.070 -0.108 0.000 3.046 84 H HA 0.126 4.692 4.556 0.017 0.000 0.361 84 H C -0.553 174.765 175.328 -0.016 0.000 1.235 84 H CA -0.474 55.519 56.048 -0.092 0.000 1.146 84 H CB 2.085 31.771 29.762 -0.127 0.000 1.859 84 H HN 0.697 nan 8.280 nan 0.000 0.548 85 D N 1.788 121.858 120.400 -0.550 0.000 2.384 85 D HA -0.110 4.540 4.640 0.017 0.000 0.222 85 D C 1.442 177.622 176.300 -0.199 0.000 0.976 85 D CA 1.337 55.152 54.000 -0.308 0.000 0.915 85 D CB 0.203 40.846 40.800 -0.262 0.000 0.896 85 D HN 0.496 nan 8.370 nan 0.000 0.523 86 S N -0.916 114.715 115.700 -0.116 0.000 2.557 86 S HA 0.160 4.640 4.470 0.017 0.000 0.223 86 S C 0.660 175.324 174.600 0.107 0.000 0.969 86 S CA -0.451 57.806 58.200 0.096 0.000 0.927 86 S CB 0.048 63.409 63.200 0.268 0.000 0.806 86 S HN 0.022 nan 8.310 nan 0.000 0.489 87 M N 1.050 120.701 119.600 0.084 0.000 2.259 87 M HA 0.602 5.092 4.480 0.017 0.000 0.304 87 M C 0.501 176.817 176.300 0.026 0.000 1.019 87 M CA -0.614 54.719 55.300 0.055 0.000 0.922 87 M CB 2.050 34.683 32.600 0.055 0.000 1.600 87 M HN 0.058 nan 8.290 nan 0.000 0.433 88 A N 1.928 124.759 122.820 0.018 0.000 2.235 88 A HA 0.131 4.461 4.320 0.017 0.000 0.208 88 A C 0.374 177.962 177.584 0.007 0.000 1.172 88 A CA 1.037 53.079 52.037 0.009 0.000 0.786 88 A CB -0.084 18.920 19.000 0.008 0.000 0.804 88 A HN 0.846 nan 8.150 nan 0.000 0.479 89 E N -0.474 119.731 120.200 0.009 0.000 2.292 89 E HA 0.440 4.800 4.350 0.017 0.000 0.272 89 E C -2.924 173.676 176.600 0.000 0.000 0.881 89 E CA -2.246 54.157 56.400 0.005 0.000 0.754 89 E CB 1.845 31.549 29.700 0.008 0.000 1.201 89 E HN -0.072 nan 8.360 nan 0.000 0.425 90 P HA -0.077 nan 4.420 nan 0.000 0.258 90 P C -1.206 176.078 177.300 -0.026 0.000 1.187 90 P CA 0.392 63.477 63.100 -0.024 0.000 0.767 90 P CB 0.272 31.953 31.700 -0.031 0.000 0.770 91 K N 2.853 123.231 120.400 -0.036 0.000 2.227 91 K HA 0.327 4.657 4.320 0.017 0.000 0.280 91 K C -0.565 175.993 176.600 -0.070 0.000 1.041 91 K CA -0.246 56.019 56.287 -0.035 0.000 0.905 91 K CB 0.518 32.999 32.500 -0.030 0.000 1.068 91 K HN 0.298 nan 8.250 nan 0.000 0.470 92 T N 2.856 117.367 114.554 -0.071 0.000 2.824 92 T HA 0.357 4.717 4.350 0.017 0.000 0.280 92 T C -0.998 173.598 174.700 -0.173 0.000 0.995 92 T CA -0.582 61.413 62.100 -0.174 0.000 1.009 92 T CB 1.505 70.230 68.868 -0.237 0.000 0.955 92 T HN 0.288 nan 8.240 nan 0.000 0.452 93 V N 3.740 123.509 119.914 -0.241 0.000 2.540 93 V HA 0.480 4.610 4.120 0.017 0.000 0.302 93 V C -1.170 174.809 176.094 -0.191 0.000 1.035 93 V CA -0.871 61.363 62.300 -0.110 0.000 0.873 93 V CB 1.309 33.109 31.823 -0.038 0.000 0.992 93 V HN 0.791 nan 8.190 nan 0.000 0.428 94 Y N 1.947 122.288 120.300 0.069 0.000 2.432 94 Y HA 0.445 5.005 4.550 0.017 0.000 0.322 94 Y C -0.153 175.864 175.900 0.195 0.000 1.246 94 Y CA -0.552 57.618 58.100 0.117 0.000 1.268 94 Y CB 0.868 39.381 38.460 0.088 0.000 1.276 94 Y HN 0.698 nan 8.280 nan 0.000 0.499 95 W N 3.103 124.522 121.300 0.198 0.000 2.322 95 W HA 0.253 4.929 4.660 0.026 0.000 0.307 95 W C -0.759 175.851 176.519 0.151 0.000 1.220 95 W CA -1.102 56.325 57.345 0.137 0.000 1.210 95 W CB 0.614 30.148 29.460 0.124 0.000 1.223 95 W HN 0.359 nan 8.180 nan 0.000 0.511 96 D N 5.831 126.126 120.400 -0.174 0.000 2.479 96 D HA 0.169 4.819 4.640 0.017 0.000 0.247 96 D C 1.178 177.179 176.300 -0.499 0.000 1.119 96 D CA -0.218 53.619 54.000 -0.273 0.000 0.922 96 D CB 0.580 41.346 40.800 -0.055 0.000 1.014 96 D HN 0.540 nan 8.370 nan 0.000 0.510 97 R N 1.111 121.114 120.500 -0.828 0.000 2.211 97 R HA -0.123 4.227 4.340 0.017 0.000 0.240 97 R C 0.380 176.527 176.300 -0.255 0.000 1.144 97 R CA 1.066 56.758 56.100 -0.680 0.000 0.992 97 R CB 0.213 30.148 30.300 -0.608 0.000 0.869 97 R HN 0.278 nan 8.270 nan 0.000 0.462 98 D N -0.375 119.912 120.400 -0.188 0.000 2.363 98 D HA 0.054 4.704 4.640 0.017 0.000 0.214 98 D C 0.651 176.925 176.300 -0.043 0.000 1.093 98 D CA 0.062 54.009 54.000 -0.089 0.000 0.837 98 D CB 0.176 40.930 40.800 -0.077 0.000 0.948 98 D HN 0.197 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.580 119.600 -0.033 0.000 2.572 99 M HA 0.000 4.490 4.480 0.017 0.000 0.227 99 M CA 0.000 55.308 55.300 0.013 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411