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 3fs7_1_F DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 I N 1.534 122.070 120.570 -0.057 0.000 2.286 2 I HA -0.141 4.028 4.170 -0.000 0.000 0.248 2 I C 2.325 178.449 176.117 0.012 0.000 1.115 2 I CA 3.101 64.366 61.300 -0.058 0.000 1.392 2 I CB -0.013 37.901 38.000 -0.142 0.000 1.065 2 I HN 0.851 nan 8.210 nan 0.000 0.418 3 T N -2.914 111.651 114.554 0.018 0.000 3.163 3 T HA -0.030 4.320 4.350 -0.000 0.000 0.260 3 T C 1.337 176.054 174.700 0.029 0.000 1.156 3 T CA 0.644 62.765 62.100 0.035 0.000 1.072 3 T CB -0.626 68.261 68.868 0.032 0.000 0.937 3 T HN 0.276 nan 8.240 nan 0.000 0.528 4 D N 0.879 121.292 120.400 0.021 0.000 2.312 4 D HA 0.164 4.804 4.640 -0.000 0.000 0.211 4 D C 1.574 177.893 176.300 0.032 0.000 0.964 4 D CA 0.647 54.659 54.000 0.020 0.000 0.877 4 D CB 0.198 41.005 40.800 0.013 0.000 0.924 4 D HN 0.514 nan 8.370 nan 0.000 0.515 5 I N -1.002 119.595 120.570 0.045 0.000 4.530 5 I HA 0.092 4.262 4.170 -0.000 0.000 0.318 5 I C 0.264 176.427 176.117 0.075 0.000 1.257 5 I CA 0.126 61.462 61.300 0.060 0.000 1.301 5 I CB 1.085 39.129 38.000 0.074 0.000 1.297 5 I HN -0.231 nan 8.210 nan 0.000 0.451 6 L N 0.175 121.451 121.223 0.089 0.000 2.333 6 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 6 L C 0.164 177.080 176.870 0.077 0.000 1.010 6 L CA -0.578 54.322 54.840 0.102 0.000 0.818 6 L CB 1.999 44.161 42.059 0.170 0.000 1.306 6 L HN -0.065 nan 8.230 nan 0.000 0.430 7 S N 0.681 116.417 115.700 0.060 0.000 2.528 7 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 7 S C 1.089 175.719 174.600 0.051 0.000 1.297 7 S CA 0.047 58.273 58.200 0.044 0.000 1.052 7 S CB 1.483 64.700 63.200 0.028 0.000 0.917 7 S HN 0.710 nan 8.310 nan 0.000 0.492 8 A N 4.939 127.788 122.820 0.048 0.000 1.978 8 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 8 A C 2.049 179.656 177.584 0.040 0.000 1.170 8 A CA 1.950 54.018 52.037 0.052 0.000 0.636 8 A CB -0.627 18.399 19.000 0.043 0.000 0.810 8 A HN 0.814 nan 8.150 nan 0.000 0.448 9 K N 0.428 120.843 120.400 0.026 0.000 2.057 9 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 9 K C 1.301 177.903 176.600 0.002 0.000 1.050 9 K CA 1.870 58.166 56.287 0.015 0.000 0.935 9 K CB -0.379 32.127 32.500 0.010 0.000 0.715 9 K HN 0.402 nan 8.250 nan 0.000 0.439 10 D N 0.298 120.696 120.400 -0.004 0.000 2.117 10 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 10 D C 1.989 178.249 176.300 -0.066 0.000 0.987 10 D CA 1.269 55.248 54.000 -0.034 0.000 0.829 10 D CB -0.156 40.626 40.800 -0.031 0.000 0.961 10 D HN 0.262 nan 8.370 nan 0.000 0.460 11 I N 1.025 121.580 120.570 -0.024 0.000 2.163 11 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 11 I C 2.515 178.639 176.117 0.011 0.000 1.085 11 I CA 1.167 62.460 61.300 -0.013 0.000 1.347 11 I CB -0.214 37.857 38.000 0.119 0.000 1.044 11 I HN 0.034 nan 8.210 nan 0.000 0.408 12 E N 0.810 121.028 120.200 0.030 0.000 2.058 12 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 12 E C 2.254 178.865 176.600 0.018 0.000 0.997 12 E CA 1.875 58.296 56.400 0.036 0.000 0.801 12 E CB 0.064 29.782 29.700 0.031 0.000 0.746 12 E HN 0.378 nan 8.360 nan 0.000 0.450 13 S N 0.367 116.062 115.700 -0.009 0.000 2.368 13 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 13 S C 2.002 176.582 174.600 -0.033 0.000 1.030 13 S CA 1.006 59.193 58.200 -0.021 0.000 0.999 13 S CB -0.284 62.894 63.200 -0.036 0.000 0.844 13 S HN 0.498 nan 8.310 nan 0.000 0.459 14 A N 1.489 124.257 122.820 -0.087 0.000 1.877 14 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 14 A C 2.117 179.752 177.584 0.086 0.000 1.186 14 A CA 1.268 53.230 52.037 -0.125 0.000 0.620 14 A CB -0.772 17.907 19.000 -0.535 0.000 0.822 14 A HN 0.458 nan 8.150 nan 0.000 0.443 15 L N 0.566 121.873 121.223 0.140 0.000 2.141 15 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 15 L C 2.948 179.889 176.870 0.119 0.000 1.094 15 L CA 1.377 56.337 54.840 0.199 0.000 0.763 15 L CB -0.467 41.703 42.059 0.185 0.000 0.908 15 L HN 0.615 nan 8.230 nan 0.000 0.437 16 S N -0.830 114.914 115.700 0.073 0.000 2.399 16 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 16 S C 2.075 176.702 174.600 0.045 0.000 1.022 16 S CA 1.210 59.440 58.200 0.050 0.000 0.983 16 S CB -0.501 62.717 63.200 0.030 0.000 0.803 16 S HN 0.541 nan 8.310 nan 0.000 0.480 17 S N 0.732 116.460 115.700 0.047 0.000 2.478 17 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 17 S C 1.561 176.189 174.600 0.047 0.000 1.008 17 S CA 0.235 58.454 58.200 0.032 0.000 0.928 17 S CB -0.893 62.312 63.200 0.008 0.000 0.781 17 S HN 0.934 nan 8.310 nan 0.000 0.518 18 C N 0.485 119.839 119.300 0.090 0.000 2.638 18 C HA 0.544 5.004 4.460 -0.000 0.000 0.282 18 C C 1.589 176.638 174.990 0.099 0.000 1.473 18 C CA -0.817 58.265 59.018 0.107 0.000 1.781 18 C CB -1.407 26.444 27.740 0.185 0.000 2.780 18 C HN 0.450 nan 8.230 nan 0.000 0.531 19 Q N 1.607 121.450 119.800 0.072 0.000 2.226 19 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 19 Q C 1.353 177.380 176.000 0.045 0.000 0.975 19 Q CA 1.400 57.238 55.803 0.057 0.000 0.866 19 Q CB 0.071 28.836 28.738 0.045 0.000 0.915 19 Q HN 0.876 nan 8.270 nan 0.000 0.440 20 A N 0.845 123.690 122.820 0.041 0.000 2.363 20 A HA 0.544 4.864 4.320 -0.000 0.000 0.270 20 A C -0.140 177.466 177.584 0.036 0.000 1.121 20 A CA -0.221 51.835 52.037 0.032 0.000 0.800 20 A CB 0.348 19.362 19.000 0.024 0.000 1.052 20 A HN 0.310 nan 8.150 nan 0.000 0.493 21 A N 2.043 124.879 122.820 0.027 0.000 2.565 21 A HA 0.382 4.702 4.320 -0.000 0.000 0.237 21 A C 0.808 178.411 177.584 0.031 0.000 1.053 21 A CA 1.058 53.111 52.037 0.026 0.000 0.755 21 A CB -0.423 18.588 19.000 0.017 0.000 0.980 21 A HN 1.608 nan 8.150 nan 0.000 0.506 22 D N 0.394 120.818 120.400 0.041 0.000 3.041 22 D HA -0.187 4.453 4.640 -0.000 0.000 0.220 22 D C 0.973 177.301 176.300 0.047 0.000 1.157 22 D CA 1.829 55.857 54.000 0.047 0.000 0.876 22 D CB -1.301 39.518 40.800 0.031 0.000 1.107 22 D HN 0.858 nan 8.370 nan 0.000 0.422 23 S N -1.380 114.356 115.700 0.060 0.000 2.540 23 S HA 0.155 4.625 4.470 -0.000 0.000 0.218 23 S C 0.566 175.191 174.600 0.041 0.000 0.977 23 S CA -0.641 57.581 58.200 0.038 0.000 0.918 23 S CB -0.074 63.147 63.200 0.035 0.000 0.806 23 S HN 0.324 nan 8.310 nan 0.000 0.496 24 F N 3.780 123.683 119.950 -0.079 0.000 2.484 24 F HA 0.504 5.031 4.527 -0.000 0.000 0.360 24 F C 0.082 175.779 175.800 -0.172 0.000 1.101 24 F CA -0.409 57.511 58.000 -0.135 0.000 1.251 24 F CB 0.526 39.418 39.000 -0.179 0.000 1.132 24 F HN 0.164 nan 8.300 nan 0.000 0.570 25 N N 5.448 123.489 118.700 -1.098 0.000 2.480 25 N HA 0.028 4.767 4.740 -0.000 0.000 0.289 25 N C 0.186 174.859 175.510 -1.394 0.000 1.073 25 N CA -0.518 51.940 53.050 -0.986 0.000 0.885 25 N CB 0.907 39.078 38.487 -0.528 0.000 1.421 25 N HN 0.765 nan 8.380 nan 0.000 0.503 26 Y N 3.616 123.062 120.300 -1.423 0.000 2.274 26 Y HA 0.057 4.607 4.550 -0.001 0.000 0.290 26 Y C 1.545 177.076 175.900 -0.615 0.000 1.145 26 Y CA 1.078 58.407 58.100 -1.286 0.000 1.203 26 Y CB -0.079 37.627 38.460 -1.258 0.000 0.984 26 Y HN 0.363 nan 8.280 nan 0.000 0.533 27 K N 0.743 120.487 120.400 -1.095 0.000 2.026 27 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 27 K C 2.275 178.697 176.600 -0.296 0.000 1.048 27 K CA 1.604 57.550 56.287 -0.567 0.000 0.929 27 K CB -0.294 31.840 32.500 -0.610 0.000 0.713 27 K HN 0.294 nan 8.250 nan 0.000 0.439 28 S N 0.980 116.461 115.700 -0.366 0.000 2.368 28 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 28 S C 1.670 176.162 174.600 -0.180 0.000 1.030 28 S CA 1.159 59.215 58.200 -0.239 0.000 0.999 28 S CB -0.327 62.724 63.200 -0.249 0.000 0.844 28 S HN 0.264 nan 8.310 nan 0.000 0.459 29 F N 1.544 121.249 119.950 -0.408 0.000 2.084 29 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 29 F C 1.731 177.443 175.800 -0.148 0.000 1.111 29 F CA 1.265 59.080 58.000 -0.309 0.000 1.224 29 F CB -0.353 38.418 39.000 -0.382 0.000 0.991 29 F HN 0.092 nan 8.300 nan 0.000 0.471 30 F N -0.043 119.983 119.950 0.127 0.000 2.171 30 F HA -0.167 4.361 4.527 0.001 0.000 0.300 30 F C 2.967 178.743 175.800 -0.041 0.000 1.090 30 F CA 1.361 59.422 58.000 0.101 0.000 1.293 30 F CB -1.579 37.524 39.000 0.173 0.000 1.013 30 F HN 0.077 nan 8.300 nan 0.000 0.486 31 S N -0.697 115.059 115.700 0.094 0.000 2.345 31 S HA -0.164 4.306 4.470 -0.000 0.000 0.220 31 S C 2.168 176.737 174.600 -0.052 0.000 1.031 31 S CA 2.049 60.255 58.200 0.010 0.000 0.996 31 S CB -0.549 62.633 63.200 -0.031 0.000 0.882 31 S HN 0.369 nan 8.310 nan 0.000 0.445 32 T N 2.242 116.718 114.554 -0.130 0.000 2.821 32 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 32 T C 1.850 176.438 174.700 -0.188 0.000 1.046 32 T CA 1.556 63.558 62.100 -0.163 0.000 1.139 32 T CB -0.548 68.198 68.868 -0.203 0.000 0.871 32 T HN 0.535 nan 8.240 nan 0.000 0.454 33 V N -0.564 119.174 119.914 -0.292 0.000 2.970 33 V HA 0.377 4.497 4.120 -0.000 0.000 0.260 33 V C 1.788 177.860 176.094 -0.038 0.000 1.100 33 V CA 0.918 63.080 62.300 -0.230 0.000 1.122 33 V CB -1.229 30.366 31.823 -0.380 0.000 0.721 33 V HN 0.602 nan 8.190 nan 0.000 0.483 34 G N 0.075 108.871 108.800 -0.007 0.000 2.141 34 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 34 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 34 G C 0.354 175.301 174.900 0.080 0.000 0.984 34 G CA 0.347 45.468 45.100 0.035 0.000 0.660 34 G HN 0.586 nan 8.290 nan 0.000 0.525 35 L N 1.149 122.453 121.223 0.135 0.000 2.240 35 L HA 0.331 4.671 4.340 -0.000 0.000 0.211 35 L C 2.491 179.401 176.870 0.067 0.000 1.106 35 L CA 2.639 57.573 54.840 0.158 0.000 0.793 35 L CB -0.353 41.885 42.059 0.299 0.000 0.927 35 L HN 0.184 nan 8.230 nan 0.000 0.446 36 S N -0.929 114.808 115.700 0.062 0.000 2.474 36 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 36 S C 1.682 176.287 174.600 0.009 0.000 0.997 36 S CA 1.046 59.256 58.200 0.017 0.000 0.949 36 S CB -0.361 62.862 63.200 0.037 0.000 0.766 36 S HN 0.718 nan 8.310 nan 0.000 0.517 37 S N -0.160 115.552 115.700 0.021 0.000 2.572 37 S HA 0.295 4.765 4.470 -0.000 0.000 0.228 37 S C 0.313 174.925 174.600 0.020 0.000 0.963 37 S CA -0.516 57.694 58.200 0.016 0.000 0.939 37 S CB 0.292 63.502 63.200 0.016 0.000 0.804 37 S HN 0.007 nan 8.310 nan 0.000 0.480 38 K N 2.785 123.201 120.400 0.026 0.000 2.109 38 K HA 0.417 4.737 4.320 -0.000 0.000 0.243 38 K C 0.612 177.226 176.600 0.023 0.000 1.006 38 K CA -0.196 56.111 56.287 0.034 0.000 0.917 38 K CB 0.780 33.315 32.500 0.058 0.000 1.081 38 K HN 0.432 nan 8.250 nan 0.000 0.468 39 T N -2.212 112.359 114.554 0.027 0.000 2.874 39 T HA 0.228 4.577 4.350 -0.000 0.000 0.281 39 T C -1.826 172.890 174.700 0.025 0.000 0.994 39 T CA -1.666 60.446 62.100 0.020 0.000 1.015 39 T CB 1.024 69.903 68.868 0.019 0.000 1.028 39 T HN 0.111 nan 8.240 nan 0.000 0.523 40 P HA -0.099 nan 4.420 nan 0.000 0.216 40 P C 1.139 178.457 177.300 0.030 0.000 1.153 40 P CA 1.044 64.154 63.100 0.017 0.000 0.858 40 P CB 0.003 31.703 31.700 0.001 0.000 0.789 41 D N -0.856 119.558 120.400 0.024 0.000 2.117 41 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 41 D C 2.079 178.408 176.300 0.049 0.000 0.987 41 D CA 1.193 55.209 54.000 0.027 0.000 0.829 41 D CB -0.431 40.380 40.800 0.018 0.000 0.961 41 D HN 0.310 nan 8.370 nan 0.000 0.460 42 Q N -0.083 119.751 119.800 0.056 0.000 2.079 42 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 42 Q C 2.468 178.541 176.000 0.121 0.000 0.974 42 Q CA 0.697 56.545 55.803 0.075 0.000 0.840 42 Q CB 0.065 28.843 28.738 0.068 0.000 0.898 42 Q HN 0.344 nan 8.270 nan 0.000 0.430 43 I N 0.869 121.518 120.570 0.132 0.000 2.394 43 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 43 I C 2.777 179.074 176.117 0.299 0.000 1.136 43 I CA 1.361 62.797 61.300 0.227 0.000 1.425 43 I CB -0.465 37.620 38.000 0.142 0.000 1.079 43 I HN 0.193 nan 8.210 nan 0.000 0.425 44 K N 1.433 121.933 120.400 0.167 0.000 2.057 44 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 44 K C 2.083 178.773 176.600 0.150 0.000 1.049 44 K CA 1.879 58.239 56.287 0.122 0.000 0.931 44 K CB -0.745 31.771 32.500 0.026 0.000 0.714 44 K HN 0.391 nan 8.250 nan 0.000 0.440 45 K N 0.234 120.701 120.400 0.112 0.000 2.057 45 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 45 K C 2.063 178.705 176.600 0.071 0.000 1.049 45 K CA 1.375 57.708 56.287 0.077 0.000 0.931 45 K CB -0.290 32.242 32.500 0.053 0.000 0.714 45 K HN 0.131 nan 8.250 nan 0.000 0.440 46 V N 1.204 121.194 119.914 0.127 0.000 2.343 46 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 46 V C 2.047 178.130 176.094 -0.018 0.000 1.051 46 V CA 1.942 64.301 62.300 0.100 0.000 1.036 46 V CB -0.666 31.339 31.823 0.304 0.000 0.654 46 V HN 0.369 nan 8.190 nan 0.000 0.451 47 F N 2.102 121.951 119.950 -0.170 0.000 2.095 47 F HA -0.130 4.398 4.527 0.001 0.000 0.298 47 F C 2.218 177.843 175.800 -0.293 0.000 1.104 47 F CA 1.878 59.590 58.000 -0.481 0.000 1.232 47 F CB -0.763 38.013 39.000 -0.373 0.000 0.987 47 F HN 0.160 nan 8.300 nan 0.000 0.475 48 G N 0.608 109.420 108.800 0.020 0.000 2.450 48 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 48 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 48 G C 1.702 176.496 174.900 -0.178 0.000 1.130 48 G CA 1.289 46.356 45.100 -0.055 0.000 0.760 48 G HN 0.509 nan 8.290 nan 0.000 0.557 49 I N -0.232 120.223 120.570 -0.191 0.000 2.333 49 I HA -0.025 4.145 4.170 -0.000 0.000 0.246 49 I C 2.327 178.275 176.117 -0.281 0.000 1.106 49 I CA 0.221 61.393 61.300 -0.213 0.000 1.411 49 I CB -0.134 37.737 38.000 -0.215 0.000 1.082 49 I HN 0.040 nan 8.210 nan 0.000 0.420 50 L N 0.409 121.412 121.223 -0.366 0.000 2.191 50 L HA -0.163 4.176 4.340 -0.000 0.000 0.212 50 L C 1.212 177.860 176.870 -0.370 0.000 1.103 50 L CA 1.442 56.064 54.840 -0.363 0.000 0.769 50 L CB -0.976 40.849 42.059 -0.390 0.000 0.908 50 L HN 0.171 nan 8.230 nan 0.000 0.438 51 D N -0.414 119.700 120.400 -0.476 0.000 2.671 51 D HA -0.029 4.610 4.640 -0.000 0.000 0.228 51 D C 1.387 177.556 176.300 -0.218 0.000 1.102 51 D CA 0.169 53.934 54.000 -0.392 0.000 1.044 51 D CB 0.175 40.694 40.800 -0.468 0.000 1.113 51 D HN 0.334 nan 8.370 nan 0.000 0.480 52 Q N 0.520 120.215 119.800 -0.175 0.000 2.152 52 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 52 Q C 0.913 176.861 176.000 -0.088 0.000 0.985 52 Q CA 1.579 57.310 55.803 -0.121 0.000 0.863 52 Q CB 0.082 28.760 28.738 -0.100 0.000 0.904 52 Q HN 0.511 nan 8.270 nan 0.000 0.422 53 D N -0.962 119.392 120.400 -0.077 0.000 2.340 53 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 53 D C -0.154 176.123 176.300 -0.038 0.000 1.081 53 D CA 0.010 53.981 54.000 -0.048 0.000 0.842 53 D CB 0.292 41.072 40.800 -0.033 0.000 0.934 53 D HN -0.131 nan 8.370 nan 0.000 0.511 54 K N -0.032 120.335 120.400 -0.054 0.000 3.129 54 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 54 K C 1.120 177.714 176.600 -0.010 0.000 1.123 54 K CA 0.960 57.224 56.287 -0.039 0.000 0.800 54 K CB -2.847 29.635 32.500 -0.029 0.000 1.238 54 K HN 0.472 nan 8.250 nan 0.000 0.492 55 S N -1.257 114.447 115.700 0.006 0.000 2.496 55 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 55 S C 1.522 176.175 174.600 0.088 0.000 0.996 55 S CA 1.326 59.567 58.200 0.067 0.000 0.927 55 S CB 0.439 63.703 63.200 0.106 0.000 0.774 55 S HN 1.055 nan 8.310 nan 0.000 0.524 56 G N -0.215 108.595 108.800 0.017 0.000 2.176 56 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 56 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 56 G C -0.132 174.639 174.900 -0.216 0.000 0.986 56 G CA 0.115 45.163 45.100 -0.086 0.000 0.643 56 G HN 0.507 nan 8.290 nan 0.000 0.522 57 F N -0.240 119.779 119.950 0.116 0.000 2.599 57 F HA 0.681 5.208 4.527 0.000 0.000 0.311 57 F C 0.365 176.118 175.800 -0.078 0.000 1.076 57 F CA -1.191 56.891 58.000 0.137 0.000 0.937 57 F CB 1.537 40.581 39.000 0.075 0.000 1.282 57 F HN -0.069 nan 8.300 nan 0.000 0.460 58 I N 2.358 122.981 120.570 0.088 0.000 2.287 58 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 58 I C -0.362 175.756 176.117 0.001 0.000 1.069 58 I CA -0.434 60.810 61.300 -0.094 0.000 1.237 58 I CB 0.489 38.362 38.000 -0.211 0.000 1.418 58 I HN 0.527 nan 8.210 nan 0.000 0.481 59 E N 3.766 123.960 120.200 -0.009 0.000 2.371 59 E HA 0.036 4.386 4.350 -0.000 0.000 0.257 59 E C 1.027 177.602 176.600 -0.042 0.000 1.134 59 E CA -0.164 56.224 56.400 -0.020 0.000 0.919 59 E CB 0.791 30.478 29.700 -0.022 0.000 1.025 59 E HN 0.497 nan 8.360 nan 0.000 0.438 60 E N 1.285 121.460 120.200 -0.042 0.000 2.058 60 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 60 E C 1.514 178.092 176.600 -0.036 0.000 0.997 60 E CA 1.437 57.811 56.400 -0.043 0.000 0.801 60 E CB 0.118 29.799 29.700 -0.032 0.000 0.746 60 E HN 0.596 nan 8.360 nan 0.000 0.450 61 E N 0.529 120.711 120.200 -0.031 0.000 2.265 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 61 E C 1.472 178.055 176.600 -0.028 0.000 0.996 61 E CA 1.181 57.566 56.400 -0.026 0.000 0.832 61 E CB -0.209 29.477 29.700 -0.024 0.000 0.756 61 E HN 0.454 nan 8.360 nan 0.000 0.491 62 E N -0.018 120.160 120.200 -0.037 0.000 2.250 62 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 62 E C 1.911 178.497 176.600 -0.023 0.000 0.986 62 E CA 0.050 56.425 56.400 -0.043 0.000 0.849 62 E CB 0.046 29.704 29.700 -0.071 0.000 0.797 62 E HN 0.096 nan 8.360 nan 0.000 0.482 63 L N 1.742 122.943 121.223 -0.036 0.000 2.201 63 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 63 L C 2.347 179.233 176.870 0.028 0.000 1.105 63 L CA 1.617 56.437 54.840 -0.034 0.000 0.775 63 L CB -0.285 41.684 42.059 -0.151 0.000 0.913 63 L HN 0.125 nan 8.230 nan 0.000 0.440 64 Q N -1.417 118.385 119.800 0.002 0.000 2.378 64 Q HA -0.103 4.236 4.340 -0.000 0.000 0.205 64 Q C 1.459 177.464 176.000 0.008 0.000 0.954 64 Q CA 1.104 56.903 55.803 -0.005 0.000 0.901 64 Q CB -0.298 28.431 28.738 -0.014 0.000 0.981 64 Q HN 0.524 nan 8.270 nan 0.000 0.483 65 L N 0.322 121.560 121.223 0.025 0.000 2.611 65 L HA 0.147 4.487 4.340 -0.000 0.000 0.229 65 L C 1.565 178.473 176.870 0.063 0.000 1.137 65 L CA -0.337 54.516 54.840 0.021 0.000 0.901 65 L CB -0.315 41.738 42.059 -0.010 0.000 1.098 65 L HN 0.157 nan 8.230 nan 0.000 0.456 66 F N 1.536 121.461 119.950 -0.041 0.000 2.043 66 F HA -0.330 4.197 4.527 -0.001 0.000 0.297 66 F C 2.058 177.941 175.800 0.139 0.000 1.118 66 F CA 1.990 60.019 58.000 0.048 0.000 1.202 66 F CB -0.110 38.914 39.000 0.039 0.000 0.965 66 F HN -0.034 nan 8.300 nan 0.000 0.482 67 L N 0.086 121.374 121.223 0.108 0.000 2.127 67 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 67 L C 2.332 179.278 176.870 0.127 0.000 1.089 67 L CA 1.604 56.473 54.840 0.049 0.000 0.757 67 L CB -0.779 41.279 42.059 -0.000 0.000 0.899 67 L HN 0.154 nan 8.230 nan 0.000 0.434 68 K N -0.037 120.396 120.400 0.055 0.000 2.362 68 K HA -0.082 4.238 4.320 -0.000 0.000 0.200 68 K C 1.602 178.200 176.600 -0.003 0.000 1.046 68 K CA 0.746 57.053 56.287 0.033 0.000 0.952 68 K CB -0.174 32.329 32.500 0.005 0.000 0.753 68 K HN 0.406 nan 8.250 nan 0.000 0.466 69 N N 0.102 118.760 118.700 -0.070 0.000 2.409 69 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 69 N C 1.309 176.635 175.510 -0.307 0.000 1.032 69 N CA 1.021 53.928 53.050 -0.238 0.000 0.898 69 N CB 0.045 38.281 38.487 -0.418 0.000 0.971 69 N HN 0.174 nan 8.380 nan 0.000 0.441 70 F N -0.063 119.856 119.950 -0.050 0.000 2.374 70 F HA 0.190 4.717 4.527 -0.001 0.000 0.291 70 F C 1.098 176.928 175.800 0.051 0.000 1.084 70 F CA 0.139 58.165 58.000 0.043 0.000 1.413 70 F CB 0.326 39.434 39.000 0.179 0.000 1.099 70 F HN -0.244 nan 8.300 nan 0.000 0.534 71 S N -0.630 115.202 115.700 0.220 0.000 2.720 71 S HA 0.231 4.701 4.470 -0.000 0.000 0.278 71 S C 0.750 175.398 174.600 0.080 0.000 1.172 71 S CA -0.322 57.955 58.200 0.128 0.000 1.019 71 S CB 0.948 64.231 63.200 0.139 0.000 1.049 71 S HN 0.196 nan 8.310 nan 0.000 0.483 72 S N 3.131 118.856 115.700 0.042 0.000 2.440 72 S HA -0.134 4.336 4.470 -0.000 0.000 0.240 72 S C 1.623 176.240 174.600 0.027 0.000 1.014 72 S CA 1.586 59.799 58.200 0.022 0.000 0.980 72 S CB -0.600 62.604 63.200 0.007 0.000 0.775 72 S HN 1.066 nan 8.310 nan 0.000 0.499 73 S N 1.037 116.759 115.700 0.037 0.000 2.593 73 S HA 0.610 5.080 4.470 -0.000 0.000 0.217 73 S C 0.709 175.334 174.600 0.041 0.000 0.966 73 S CA -0.148 58.072 58.200 0.034 0.000 0.914 73 S CB -0.438 62.782 63.200 0.033 0.000 0.776 73 S HN 0.770 nan 8.310 nan 0.000 0.523 74 A N 2.691 125.543 122.820 0.054 0.000 2.366 74 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 74 A C 0.753 178.358 177.584 0.035 0.000 1.084 74 A CA -0.837 51.235 52.037 0.059 0.000 0.794 74 A CB 0.119 19.171 19.000 0.086 0.000 1.034 74 A HN 0.758 nan 8.150 nan 0.000 0.491 75 R N 0.308 120.825 120.500 0.029 0.000 2.679 75 R HA 0.445 4.785 4.340 -0.000 0.000 0.269 75 R C 0.001 176.299 176.300 -0.003 0.000 1.076 75 R CA -0.229 55.879 56.100 0.013 0.000 1.160 75 R CB 0.050 30.358 30.300 0.013 0.000 1.054 75 R HN 0.667 nan 8.270 nan 0.000 0.507 76 V N 0.541 120.450 119.914 -0.009 0.000 2.924 76 V HA 0.219 4.339 4.120 -0.000 0.000 0.305 76 V C 0.492 176.559 176.094 -0.045 0.000 1.073 76 V CA -0.720 61.567 62.300 -0.022 0.000 1.098 76 V CB 0.219 32.033 31.823 -0.015 0.000 1.000 76 V HN 0.600 nan 8.190 nan 0.000 0.484 77 L N 3.659 124.836 121.223 -0.076 0.000 2.417 77 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 77 L C 1.227 178.068 176.870 -0.049 0.000 1.158 77 L CA -0.094 54.680 54.840 -0.110 0.000 0.819 77 L CB 1.305 43.247 42.059 -0.194 0.000 1.112 77 L HN 1.064 nan 8.230 nan 0.000 0.458 78 T N -1.150 113.387 114.554 -0.029 0.000 2.802 78 T HA 0.044 4.394 4.350 -0.000 0.000 0.305 78 T C 1.259 175.959 174.700 -0.000 0.000 1.053 78 T CA -0.449 61.647 62.100 -0.006 0.000 1.058 78 T CB 1.006 69.877 68.868 0.007 0.000 0.988 78 T HN 0.608 nan 8.240 nan 0.000 0.539 79 S N 1.332 117.035 115.700 0.004 0.000 2.374 79 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 79 S C 2.478 177.090 174.600 0.020 0.000 1.037 79 S CA 1.281 59.486 58.200 0.009 0.000 1.024 79 S CB -1.057 62.147 63.200 0.007 0.000 0.861 79 S HN 0.914 nan 8.310 nan 0.000 0.456 80 A N 1.466 124.300 122.820 0.024 0.000 1.873 80 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 80 A C 2.036 179.652 177.584 0.054 0.000 1.186 80 A CA 1.455 53.513 52.037 0.035 0.000 0.616 80 A CB -0.591 18.427 19.000 0.030 0.000 0.823 80 A HN 0.543 nan 8.150 nan 0.000 0.442 81 E N -0.753 119.480 120.200 0.054 0.000 2.085 81 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 81 E C 2.069 178.735 176.600 0.110 0.000 0.994 81 E CA 1.691 58.143 56.400 0.088 0.000 0.801 81 E CB -0.313 29.419 29.700 0.052 0.000 0.743 81 E HN 0.616 nan 8.360 nan 0.000 0.453 82 T N 1.006 115.599 114.554 0.065 0.000 2.777 82 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 82 T C 1.791 176.546 174.700 0.092 0.000 1.040 82 T CA 1.187 63.333 62.100 0.077 0.000 1.141 82 T CB -0.077 68.804 68.868 0.021 0.000 0.868 82 T HN 0.099 nan 8.240 nan 0.000 0.444 83 K N 1.053 121.494 120.400 0.068 0.000 2.026 83 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 83 K C 2.558 179.211 176.600 0.089 0.000 1.048 83 K CA 1.251 57.574 56.287 0.060 0.000 0.929 83 K CB -0.331 32.195 32.500 0.042 0.000 0.713 83 K HN 0.272 nan 8.250 nan 0.000 0.439 84 A N 0.890 123.776 122.820 0.111 0.000 1.933 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 84 A C 2.006 179.707 177.584 0.195 0.000 1.175 84 A CA 1.183 53.297 52.037 0.129 0.000 0.628 84 A CB -0.764 18.306 19.000 0.118 0.000 0.814 84 A HN 0.468 nan 8.150 nan 0.000 0.444 85 F N 0.268 120.234 119.950 0.026 0.000 2.102 85 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 85 F C 1.950 177.694 175.800 -0.094 0.000 1.105 85 F CA 1.484 59.457 58.000 -0.045 0.000 1.239 85 F CB -0.865 38.108 39.000 -0.046 0.000 0.991 85 F HN 0.229 nan 8.300 nan 0.000 0.474 86 L N 0.739 122.026 121.223 0.107 0.000 2.083 86 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 86 L C 2.374 179.260 176.870 0.026 0.000 1.083 86 L CA 2.163 56.996 54.840 -0.012 0.000 0.752 86 L CB -1.319 40.731 42.059 -0.015 0.000 0.899 86 L HN 0.108 nan 8.230 nan 0.000 0.433 87 A N -0.679 122.177 122.820 0.060 0.000 1.969 87 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 87 A C 2.377 179.997 177.584 0.061 0.000 1.169 87 A CA 1.378 53.448 52.037 0.055 0.000 0.635 87 A CB -0.971 18.066 19.000 0.061 0.000 0.810 87 A HN 0.548 nan 8.150 nan 0.000 0.445 88 A N -1.251 121.612 122.820 0.072 0.000 2.119 88 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 88 A C 1.978 179.575 177.584 0.022 0.000 1.153 88 A CA 1.634 53.709 52.037 0.064 0.000 0.692 88 A CB -0.495 18.528 19.000 0.039 0.000 0.799 88 A HN 0.757 nan 8.150 nan 0.000 0.458 89 G N -1.546 107.259 108.800 0.007 0.000 2.815 89 G HA2 0.182 4.142 3.960 -0.000 0.000 0.215 89 G HA3 0.182 4.142 3.960 -0.000 0.000 0.215 89 G C -0.088 174.837 174.900 0.042 0.000 1.054 89 G CA 0.520 45.631 45.100 0.019 0.000 0.832 89 G HN 0.330 nan 8.290 nan 0.000 0.557 90 D N 1.905 122.325 120.400 0.032 0.000 2.517 90 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 90 D C 1.881 178.203 176.300 0.037 0.000 1.158 90 D CA 0.188 54.209 54.000 0.036 0.000 0.992 90 D CB 0.667 41.479 40.800 0.020 0.000 1.058 90 D HN 0.159 nan 8.370 nan 0.000 0.516 91 T N -0.525 114.056 114.554 0.044 0.000 3.043 91 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 91 T C 1.133 175.853 174.700 0.032 0.000 1.094 91 T CA 0.619 62.742 62.100 0.038 0.000 1.127 91 T CB -0.023 68.870 68.868 0.041 0.000 0.905 91 T HN 0.312 nan 8.240 nan 0.000 0.490 92 D N 1.003 121.424 120.400 0.034 0.000 2.350 92 D HA 0.237 4.877 4.640 -0.000 0.000 0.213 92 D C 1.595 177.903 176.300 0.013 0.000 1.031 92 D CA 0.417 54.432 54.000 0.026 0.000 0.861 92 D CB -0.807 40.013 40.800 0.033 0.000 0.926 92 D HN 0.519 nan 8.370 nan 0.000 0.520 93 G N 1.738 110.546 108.800 0.012 0.000 2.176 93 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 93 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 93 G C 0.382 175.273 174.900 -0.015 0.000 1.024 93 G CA 0.487 45.588 45.100 0.001 0.000 0.755 93 G HN 0.565 nan 8.290 nan 0.000 0.507 94 D N -0.709 119.674 120.400 -0.028 0.000 2.328 94 D HA 0.372 5.012 4.640 -0.000 0.000 0.221 94 D C 1.762 178.017 176.300 -0.075 0.000 1.072 94 D CA 0.325 54.287 54.000 -0.062 0.000 0.850 94 D CB -0.506 40.233 40.800 -0.101 0.000 0.922 94 D HN 1.513 nan 8.370 nan 0.000 0.516 95 G N 0.624 109.396 108.800 -0.046 0.000 2.162 95 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 95 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 95 G C 0.137 175.007 174.900 -0.049 0.000 0.976 95 G CA 0.657 45.731 45.100 -0.043 0.000 0.655 95 G HN 0.756 nan 8.290 nan 0.000 0.533 96 K N -1.096 119.275 120.400 -0.048 0.000 2.439 96 K HA 0.851 5.171 4.320 -0.000 0.000 0.260 96 K C -0.893 175.750 176.600 0.071 0.000 1.032 96 K CA -1.435 54.842 56.287 -0.016 0.000 0.882 96 K CB 1.701 34.159 32.500 -0.070 0.000 1.420 96 K HN -0.025 nan 8.250 nan 0.000 0.455 97 I N 1.863 122.523 120.570 0.150 0.000 2.355 97 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 97 I C 0.462 176.846 176.117 0.445 0.000 0.999 97 I CA -0.149 61.291 61.300 0.233 0.000 1.163 97 I CB 0.708 38.811 38.000 0.172 0.000 1.316 97 I HN 0.915 nan 8.210 nan 0.000 0.454 98 G N 4.208 113.247 108.800 0.400 0.000 2.547 98 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 98 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 98 G C 1.208 176.117 174.900 0.014 0.000 1.211 98 G CA -0.184 45.091 45.100 0.293 0.000 0.950 98 G HN 0.499 nan 8.290 nan 0.000 0.504 99 V N -1.867 117.732 119.914 -0.525 0.000 2.332 99 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 99 V C 2.092 178.042 176.094 -0.240 0.000 1.055 99 V CA 2.400 64.186 62.300 -0.856 0.000 1.038 99 V CB -0.578 30.721 31.823 -0.873 0.000 0.651 99 V HN 0.568 nan 8.190 nan 0.000 0.450 100 E N 0.572 120.696 120.200 -0.126 0.000 2.106 100 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 100 E C 2.263 178.880 176.600 0.029 0.000 0.984 100 E CA 1.654 58.032 56.400 -0.037 0.000 0.806 100 E CB -0.233 29.451 29.700 -0.026 0.000 0.750 100 E HN 0.820 nan 8.360 nan 0.000 0.458 101 E N 0.046 120.291 120.200 0.074 0.000 2.106 101 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 101 E C 1.853 178.550 176.600 0.161 0.000 0.984 101 E CA 0.612 57.079 56.400 0.112 0.000 0.806 101 E CB -0.210 29.571 29.700 0.135 0.000 0.750 101 E HN 0.123 nan 8.360 nan 0.000 0.458 102 F N 2.245 122.239 119.950 0.073 0.000 2.102 102 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 102 F C 2.226 178.056 175.800 0.051 0.000 1.105 102 F CA 1.577 59.658 58.000 0.134 0.000 1.239 102 F CB -0.115 39.072 39.000 0.310 0.000 0.991 102 F HN -0.075 nan 8.300 nan 0.000 0.474 103 Q N -0.446 119.375 119.800 0.036 0.000 2.135 103 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 103 Q C 2.349 178.282 176.000 -0.113 0.000 0.981 103 Q CA 1.923 57.678 55.803 -0.081 0.000 0.856 103 Q CB -0.530 28.198 28.738 -0.017 0.000 0.902 103 Q HN 0.369 nan 8.270 nan 0.000 0.425 104 S N 0.967 116.641 115.700 -0.044 0.000 2.383 104 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 104 S C 2.010 176.611 174.600 0.001 0.000 1.026 104 S CA 0.671 58.864 58.200 -0.012 0.000 0.981 104 S CB -0.139 63.076 63.200 0.025 0.000 0.818 104 S HN 0.244 nan 8.310 nan 0.000 0.472 105 L N 1.046 122.258 121.223 -0.018 0.000 2.017 105 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 105 L C 2.331 179.224 176.870 0.038 0.000 1.073 105 L CA 0.992 55.886 54.840 0.091 0.000 0.745 105 L CB -0.657 41.455 42.059 0.087 0.000 0.894 105 L HN 0.191 nan 8.230 nan 0.000 0.432 106 V N -1.021 118.615 119.914 -0.463 0.000 2.407 106 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 106 V C 1.540 177.502 176.094 -0.220 0.000 1.055 106 V CA 1.373 63.234 62.300 -0.731 0.000 1.049 106 V CB -0.572 30.726 31.823 -0.875 0.000 0.662 106 V HN 0.266 nan 8.190 nan 0.000 0.455 107 K N 0.000 120.329 120.400 -0.118 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 107 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543