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 3flv_1_A DATA FIRST_RESID 3 DATA SEQUENCE SMHETRFEAA VKVIQSLPKN GSFQPTNEMM LKFYSFYKQA TEGPCKLSRP DATA SEQUENCE GFWDPIGRYK WDAWSSLGDM TKEEAMIAYV EEMKKIIETM PM 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.586 174.600 -0.023 0.000 1.055 3 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 3 S CB 0.000 63.209 63.200 0.016 0.000 0.593 4 M N 0.908 120.456 119.600 -0.086 0.000 2.073 4 M HA -0.163 4.318 4.480 0.002 0.000 0.258 4 M C 1.798 178.022 176.300 -0.128 0.000 1.070 4 M CA 2.084 57.296 55.300 -0.146 0.000 1.103 4 M CB -0.675 31.773 32.600 -0.254 0.000 1.321 4 M HN 0.897 nan 8.290 nan 0.000 0.405 5 H N -0.521 118.556 119.070 0.012 0.000 2.387 5 H HA -0.163 4.394 4.556 0.002 0.000 0.299 5 H C 1.954 177.312 175.328 0.051 0.000 1.090 5 H CA 1.985 58.043 56.048 0.016 0.000 1.332 5 H CB -0.556 29.192 29.762 -0.023 0.000 1.386 5 H HN 0.598 nan 8.280 nan 0.000 0.516 6 E N 0.137 120.426 120.200 0.147 0.000 2.072 6 E HA -0.119 4.232 4.350 0.002 0.000 0.191 6 E C 1.910 178.602 176.600 0.153 0.000 0.985 6 E CA 1.391 57.884 56.400 0.155 0.000 0.801 6 E CB 0.241 29.997 29.700 0.093 0.000 0.750 6 E HN 0.270 nan 8.360 nan 0.000 0.452 7 T N 0.358 114.962 114.554 0.083 0.000 2.708 7 T HA -0.122 4.229 4.350 0.002 0.000 0.266 7 T C 1.791 176.529 174.700 0.063 0.000 1.037 7 T CA 1.231 63.361 62.100 0.049 0.000 1.146 7 T CB -0.161 68.717 68.868 0.017 0.000 0.865 7 T HN 0.165 nan 8.240 nan 0.000 0.435 8 R N -0.056 120.499 120.500 0.092 0.000 2.083 8 R HA -0.072 4.270 4.340 0.002 0.000 0.237 8 R C 2.218 178.616 176.300 0.164 0.000 1.137 8 R CA 1.525 57.696 56.100 0.117 0.000 0.951 8 R CB -0.566 29.819 30.300 0.142 0.000 0.851 8 R HN 0.355 nan 8.270 nan 0.000 0.434 9 F N 2.033 121.994 119.950 0.017 0.000 2.069 9 F HA -0.230 4.298 4.527 0.001 0.000 0.298 9 F C 2.283 178.024 175.800 -0.099 0.000 1.113 9 F CA 1.865 59.837 58.000 -0.047 0.000 1.214 9 F CB -0.439 38.518 39.000 -0.071 0.000 0.978 9 F HN 0.010 nan 8.300 nan 0.000 0.474 10 E N 0.035 120.121 120.200 -0.191 0.000 2.085 10 E HA -0.233 4.118 4.350 0.002 0.000 0.194 10 E C 2.280 178.767 176.600 -0.189 0.000 0.994 10 E CA 1.151 57.383 56.400 -0.280 0.000 0.801 10 E CB -0.382 29.245 29.700 -0.122 0.000 0.743 10 E HN 0.484 nan 8.360 nan 0.000 0.453 11 A N 1.106 123.877 122.820 -0.082 0.000 1.902 11 A HA -0.129 4.192 4.320 0.002 0.000 0.217 11 A C 2.384 179.946 177.584 -0.036 0.000 1.181 11 A CA 1.904 53.915 52.037 -0.042 0.000 0.623 11 A CB -0.782 18.219 19.000 0.001 0.000 0.818 11 A HN 0.419 nan 8.150 nan 0.000 0.443 12 A N -0.644 122.173 122.820 -0.006 0.000 1.902 12 A HA 0.015 4.336 4.320 0.002 0.000 0.217 12 A C 2.230 179.840 177.584 0.043 0.000 1.181 12 A CA 1.723 53.816 52.037 0.093 0.000 0.623 12 A CB -0.959 18.221 19.000 0.300 0.000 0.818 12 A HN 0.387 nan 8.150 nan 0.000 0.443 13 V N 0.194 119.982 119.914 -0.209 0.000 2.332 13 V HA -0.304 3.818 4.120 0.002 0.000 0.248 13 V C 2.476 178.482 176.094 -0.147 0.000 1.055 13 V CA 2.455 64.586 62.300 -0.281 0.000 1.038 13 V CB -0.680 30.803 31.823 -0.568 0.000 0.651 13 V HN 0.557 nan 8.190 nan 0.000 0.450 14 K N -0.450 119.867 120.400 -0.137 0.000 2.057 14 K HA -0.138 4.184 4.320 0.002 0.000 0.207 14 K C 2.048 178.609 176.600 -0.066 0.000 1.049 14 K CA 1.397 57.629 56.287 -0.092 0.000 0.931 14 K CB -0.389 32.064 32.500 -0.078 0.000 0.714 14 K HN 0.338 nan 8.250 nan 0.000 0.440 15 V N 1.896 121.780 119.914 -0.050 0.000 2.255 15 V HA -0.272 3.849 4.120 0.002 0.000 0.247 15 V C 2.226 178.279 176.094 -0.068 0.000 1.051 15 V CA 1.524 63.800 62.300 -0.039 0.000 1.018 15 V CB -0.399 31.415 31.823 -0.014 0.000 0.641 15 V HN 0.279 nan 8.190 nan 0.000 0.445 16 I N -0.196 120.305 120.570 -0.114 0.000 2.226 16 I HA -0.252 3.919 4.170 0.002 0.000 0.245 16 I C 2.589 178.629 176.117 -0.128 0.000 1.100 16 I CA 1.589 62.769 61.300 -0.200 0.000 1.374 16 I CB -1.325 36.420 38.000 -0.425 0.000 1.057 16 I HN 0.459 nan 8.210 nan 0.000 0.413 17 Q N 0.422 120.161 119.800 -0.102 0.000 2.135 17 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 17 Q C 2.335 178.300 176.000 -0.058 0.000 0.981 17 Q CA 2.170 57.924 55.803 -0.082 0.000 0.856 17 Q CB -0.138 28.547 28.738 -0.087 0.000 0.902 17 Q HN 0.609 nan 8.270 nan 0.000 0.425 18 S N -0.033 115.637 115.700 -0.051 0.000 2.461 18 S HA -0.029 4.443 4.470 0.002 0.000 0.228 18 S C 1.875 176.462 174.600 -0.022 0.000 1.005 18 S CA 0.275 58.455 58.200 -0.033 0.000 0.942 18 S CB -0.238 62.946 63.200 -0.028 0.000 0.776 18 S HN 0.262 nan 8.310 nan 0.000 0.514 19 L N 1.339 122.549 121.223 -0.023 0.000 1.994 19 L HA 0.037 4.378 4.340 0.002 0.000 0.208 19 L C -0.650 176.221 176.870 0.001 0.000 1.071 19 L CA 1.152 55.993 54.840 0.001 0.000 0.745 19 L CB -1.881 40.184 42.059 0.012 0.000 0.892 19 L HN 0.244 nan 8.230 nan 0.000 0.431 20 P HA -0.152 nan 4.420 nan 0.000 0.223 20 P C 0.998 178.286 177.300 -0.020 0.000 1.144 20 P CA 1.373 64.466 63.100 -0.012 0.000 0.783 20 P CB 0.024 31.716 31.700 -0.013 0.000 0.771 21 K N -1.781 118.608 120.400 -0.019 0.000 2.313 21 K HA 0.135 4.456 4.320 0.002 0.000 0.197 21 K C 1.136 177.726 176.600 -0.017 0.000 1.061 21 K CA 0.713 56.988 56.287 -0.020 0.000 0.980 21 K CB 0.046 32.533 32.500 -0.021 0.000 0.888 21 K HN 0.062 nan 8.250 nan 0.000 0.502 22 N N -0.222 118.471 118.700 -0.011 0.000 2.171 22 N HA 0.073 4.815 4.740 0.002 0.000 0.212 22 N C -0.027 175.486 175.510 0.004 0.000 1.184 22 N CA -0.168 52.879 53.050 -0.005 0.000 0.888 22 N CB 1.504 39.989 38.487 -0.003 0.000 1.038 22 N HN 0.105 nan 8.380 nan 0.000 0.517 23 G N -1.390 107.414 108.800 0.007 0.000 3.108 23 G HA2 0.346 4.308 3.960 0.002 0.000 0.268 23 G HA3 0.346 4.308 3.960 0.002 0.000 0.268 23 G C -0.055 174.829 174.900 -0.027 0.000 1.361 23 G CA -0.335 44.780 45.100 0.025 0.000 1.047 23 G HN 0.011 nan 8.290 nan 0.000 0.540 24 S N -1.087 114.583 115.700 -0.050 0.000 2.524 24 S HA 0.405 4.876 4.470 0.002 0.000 0.215 24 S C -0.589 173.643 174.600 -0.613 0.000 0.986 24 S CA 0.013 58.028 58.200 -0.309 0.000 0.911 24 S CB -0.084 62.889 63.200 -0.379 0.000 0.805 24 S HN 0.294 nan 8.310 nan 0.000 0.501 25 F N 1.783 121.736 119.950 0.005 0.000 2.576 25 F HA 0.547 5.075 4.527 0.002 0.000 0.313 25 F C -0.058 175.748 175.800 0.009 0.000 1.078 25 F CA -1.002 57.003 58.000 0.009 0.000 0.921 25 F CB 1.558 40.565 39.000 0.011 0.000 1.232 25 F HN -0.068 nan 8.300 nan 0.000 0.459 26 Q N 0.958 120.876 119.800 0.197 0.000 2.553 26 Q HA 0.685 5.026 4.340 0.002 0.000 0.293 26 Q C -3.138 172.939 176.000 0.128 0.000 1.038 26 Q CA -2.356 53.519 55.803 0.120 0.000 0.777 26 Q CB 1.971 30.746 28.738 0.062 0.000 1.487 26 Q HN 0.231 nan 8.270 nan 0.000 0.426 27 P HA 0.036 nan 4.420 nan 0.000 0.269 27 P C -0.381 176.984 177.300 0.109 0.000 1.215 27 P CA 0.050 63.234 63.100 0.140 0.000 0.780 27 P CB 0.381 32.218 31.700 0.228 0.000 0.898 28 T N -0.856 113.752 114.554 0.090 0.000 2.795 28 T HA 0.031 4.382 4.350 0.002 0.000 0.314 28 T C 1.242 175.977 174.700 0.058 0.000 1.069 28 T CA -0.301 61.837 62.100 0.062 0.000 1.071 28 T CB 0.159 69.050 68.868 0.038 0.000 0.988 28 T HN 0.188 nan 8.240 nan 0.000 0.543 29 N N 1.473 120.197 118.700 0.041 0.000 2.094 29 N HA -0.099 4.642 4.740 0.002 0.000 0.191 29 N C 2.521 178.044 175.510 0.023 0.000 1.023 29 N CA 1.867 54.939 53.050 0.037 0.000 0.857 29 N CB -1.120 37.386 38.487 0.031 0.000 1.013 29 N HN 0.930 nan 8.380 nan 0.000 0.426 30 E N 1.268 121.466 120.200 -0.003 0.000 2.070 30 E HA -0.172 4.179 4.350 0.002 0.000 0.197 30 E C 1.919 178.492 176.600 -0.046 0.000 1.004 30 E CA 1.670 58.050 56.400 -0.034 0.000 0.805 30 E CB -0.637 29.036 29.700 -0.045 0.000 0.744 30 E HN 0.163 nan 8.360 nan 0.000 0.451 31 M N -0.550 119.034 119.600 -0.026 0.000 2.175 31 M HA -0.004 4.477 4.480 0.002 0.000 0.264 31 M C 2.397 178.712 176.300 0.025 0.000 1.063 31 M CA 1.259 56.519 55.300 -0.066 0.000 1.119 31 M CB -0.665 31.942 32.600 0.012 0.000 1.377 31 M HN 0.308 nan 8.290 nan 0.000 0.415 32 M N -0.177 119.509 119.600 0.144 0.000 2.213 32 M HA -0.114 4.367 4.480 0.002 0.000 0.263 32 M C 2.227 178.624 176.300 0.162 0.000 1.062 32 M CA 1.382 56.812 55.300 0.218 0.000 1.105 32 M CB -1.399 31.283 32.600 0.137 0.000 1.385 32 M HN 0.249 nan 8.290 nan 0.000 0.417 33 L N -0.544 120.720 121.223 0.069 0.000 2.093 33 L HA -0.197 4.145 4.340 0.002 0.000 0.208 33 L C 2.567 179.448 176.870 0.018 0.000 1.085 33 L CA 1.066 55.949 54.840 0.071 0.000 0.755 33 L CB -0.498 41.581 42.059 0.035 0.000 0.904 33 L HN 0.299 nan 8.230 nan 0.000 0.435 34 K N 0.013 120.324 120.400 -0.149 0.000 2.025 34 K HA -0.183 4.138 4.320 0.002 0.000 0.207 34 K C 2.153 178.446 176.600 -0.513 0.000 1.049 34 K CA 1.512 57.535 56.287 -0.440 0.000 0.933 34 K CB -0.135 32.074 32.500 -0.486 0.000 0.714 34 K HN 0.004 nan 8.250 nan 0.000 0.438 35 F N 0.289 120.158 119.950 -0.134 0.000 2.091 35 F HA -0.229 4.299 4.527 0.002 0.000 0.299 35 F C 2.395 178.313 175.800 0.196 0.000 1.103 35 F CA 1.573 59.546 58.000 -0.044 0.000 1.228 35 F CB -1.087 37.832 39.000 -0.135 0.000 0.984 35 F HN 0.175 nan 8.300 nan 0.000 0.477 36 Y N 1.184 121.600 120.300 0.193 0.000 2.128 36 Y HA -0.313 4.239 4.550 0.003 0.000 0.284 36 Y C 2.768 178.703 175.900 0.058 0.000 1.154 36 Y CA 1.858 60.038 58.100 0.133 0.000 1.149 36 Y CB -0.827 37.664 38.460 0.051 0.000 0.976 36 Y HN 0.106 nan 8.280 nan 0.000 0.505 37 S N 0.060 115.715 115.700 -0.076 0.000 2.359 37 S HA -0.245 4.227 4.470 0.002 0.000 0.224 37 S C 1.842 176.336 174.600 -0.176 0.000 1.035 37 S CA 1.606 59.663 58.200 -0.239 0.000 1.018 37 S CB -1.376 61.701 63.200 -0.205 0.000 0.876 37 S HN 0.382 nan 8.310 nan 0.000 0.448 38 F N 0.790 120.789 119.950 0.082 0.000 2.186 38 F HA 0.141 4.669 4.527 0.002 0.000 0.299 38 F C 2.412 178.300 175.800 0.147 0.000 1.090 38 F CA -0.008 58.073 58.000 0.135 0.000 1.307 38 F CB -1.453 37.716 39.000 0.281 0.000 1.019 38 F HN 0.237 nan 8.300 nan 0.000 0.489 39 Y N 1.405 121.910 120.300 0.342 0.000 2.128 39 Y HA -0.254 4.297 4.550 0.003 0.000 0.284 39 Y C 2.358 178.180 175.900 -0.131 0.000 1.154 39 Y CA 1.805 60.032 58.100 0.212 0.000 1.149 39 Y CB -0.225 38.347 38.460 0.187 0.000 0.976 39 Y HN -0.222 nan 8.280 nan 0.000 0.505 40 K N 0.060 120.205 120.400 -0.425 0.000 2.026 40 K HA -0.239 4.083 4.320 0.002 0.000 0.208 40 K C 2.125 178.392 176.600 -0.556 0.000 1.048 40 K CA 1.792 57.538 56.287 -0.903 0.000 0.929 40 K CB -0.736 30.521 32.500 -2.070 0.000 0.713 40 K HN 0.393 nan 8.250 nan 0.000 0.439 41 Q N 0.451 120.063 119.800 -0.313 0.000 2.167 41 Q HA -0.005 4.336 4.340 0.002 0.000 0.202 41 Q C 1.741 177.703 176.000 -0.064 0.000 0.970 41 Q CA 1.576 57.399 55.803 0.032 0.000 0.855 41 Q CB -0.156 28.674 28.738 0.154 0.000 0.911 41 Q HN 0.315 nan 8.270 nan 0.000 0.438 42 A N -0.893 121.816 122.820 -0.184 0.000 2.016 42 A HA -0.076 4.245 4.320 0.002 0.000 0.217 42 A C 2.062 179.480 177.584 -0.277 0.000 1.162 42 A CA 1.686 53.525 52.037 -0.330 0.000 0.662 42 A CB -0.471 18.086 19.000 -0.739 0.000 0.812 42 A HN 0.578 nan 8.150 nan 0.000 0.450 43 T N -3.925 110.473 114.554 -0.261 0.000 3.056 43 T HA 0.166 4.517 4.350 0.002 0.000 0.241 43 T C 1.423 176.048 174.700 -0.124 0.000 1.006 43 T CA 0.818 62.786 62.100 -0.219 0.000 1.115 43 T CB -0.074 68.575 68.868 -0.365 0.000 0.939 43 T HN 0.428 nan 8.240 nan 0.000 0.462 44 E N 0.926 121.065 120.200 -0.102 0.000 2.473 44 E HA 0.450 4.801 4.350 0.002 0.000 0.204 44 E C 1.177 177.859 176.600 0.136 0.000 0.994 44 E CA 0.072 56.492 56.400 0.033 0.000 0.945 44 E CB 0.704 30.445 29.700 0.069 0.000 0.990 44 E HN 0.701 nan 8.360 nan 0.000 0.493 45 G N 2.006 110.880 108.800 0.124 0.000 2.632 45 G HA2 -0.216 3.745 3.960 0.002 0.000 0.224 45 G HA3 -0.216 3.745 3.960 0.002 0.000 0.224 45 G C -2.752 172.332 174.900 0.307 0.000 1.341 45 G CA -0.987 44.203 45.100 0.150 0.000 0.880 45 G HN -0.043 nan 8.290 nan 0.000 0.566 46 P HA 0.411 nan 4.420 nan 0.000 0.274 46 P C 0.537 177.621 177.300 -0.360 0.000 1.231 46 P CA -0.305 62.774 63.100 -0.034 0.000 0.790 46 P CB 0.988 32.633 31.700 -0.092 0.000 0.951 47 C N 2.692 121.375 119.300 -1.028 0.000 2.642 47 C HA 0.075 4.536 4.460 0.002 0.000 0.420 47 C C 1.610 176.164 174.990 -0.728 0.000 1.349 47 C CA 0.412 58.408 59.018 -1.703 0.000 1.821 47 C CB -0.904 25.698 27.740 -1.895 0.000 2.637 47 C HN 0.535 nan 8.230 nan 0.000 0.605 48 K N 4.064 124.151 120.400 -0.521 0.000 2.403 48 K HA 0.290 4.611 4.320 0.002 0.000 0.199 48 K C 0.466 177.044 176.600 -0.037 0.000 1.199 48 K CA -0.076 56.103 56.287 -0.180 0.000 0.924 48 K CB -0.422 32.033 32.500 -0.075 0.000 1.137 48 K HN 0.741 nan 8.250 nan 0.000 0.510 49 L N 2.142 123.385 121.223 0.034 0.000 2.469 49 L HA 0.410 4.751 4.340 0.002 0.000 0.253 49 L C 0.839 177.893 176.870 0.307 0.000 1.143 49 L CA -0.714 54.224 54.840 0.163 0.000 0.804 49 L CB 1.031 43.209 42.059 0.199 0.000 1.214 49 L HN 0.321 nan 8.230 nan 0.000 0.476 50 S N -0.002 115.780 115.700 0.136 0.000 2.632 50 S HA 0.304 4.776 4.470 0.002 0.000 0.267 50 S C -0.101 174.250 174.600 -0.416 0.000 1.276 50 S CA -0.796 57.388 58.200 -0.027 0.000 0.998 50 S CB 1.111 64.268 63.200 -0.072 0.000 0.953 50 S HN 0.562 nan 8.310 nan 0.000 0.547 51 R N 1.161 121.072 120.500 -0.981 0.000 2.442 51 R HA 0.283 4.624 4.340 0.002 0.000 0.291 51 R C -2.378 173.463 176.300 -0.764 0.000 1.069 51 R CA -1.425 53.727 56.100 -1.580 0.000 1.022 51 R CB -0.213 29.150 30.300 -1.562 0.000 0.976 51 R HN 0.490 nan 8.270 nan 0.000 0.443 52 P HA 0.046 nan 4.420 nan 0.000 0.271 52 P C -0.390 176.523 177.300 -0.645 0.000 1.233 52 P CA -0.200 62.614 63.100 -0.477 0.000 0.789 52 P CB 0.560 32.047 31.700 -0.356 0.000 0.951 53 G N 0.075 108.260 108.800 -1.025 0.000 2.634 53 G HA2 0.179 4.140 3.960 0.002 0.000 0.255 53 G HA3 0.179 4.140 3.960 0.002 0.000 0.255 53 G C 0.586 174.707 174.900 -1.299 0.000 1.205 53 G CA -0.503 43.663 45.100 -1.558 0.000 0.884 53 G HN 0.550 nan 8.290 nan 0.000 0.549 54 F N -1.720 117.789 119.950 -0.735 0.000 2.202 54 F HA -0.094 4.434 4.527 0.002 0.000 0.301 54 F C 2.022 177.690 175.800 -0.219 0.000 1.082 54 F CA 1.151 58.973 58.000 -0.297 0.000 1.313 54 F CB -0.686 38.285 39.000 -0.047 0.000 1.024 54 F HN 0.597 nan 8.300 nan 0.000 0.495 55 W N 1.099 122.048 121.300 -0.584 0.000 2.937 55 W HA 0.151 4.812 4.660 0.002 0.000 0.245 55 W C 0.072 176.456 176.519 -0.224 0.000 1.306 55 W CA 0.062 57.183 57.345 -0.374 0.000 1.470 55 W CB -0.686 28.426 29.460 -0.580 0.000 1.132 55 W HN 0.029 nan 8.180 nan 0.000 0.675 56 D N 0.640 120.674 120.400 -0.610 0.000 2.485 56 D HA 0.228 4.869 4.640 0.002 0.000 0.256 56 D C -1.732 174.344 176.300 -0.375 0.000 1.141 56 D CA -2.648 51.126 54.000 -0.376 0.000 0.942 56 D CB 1.179 41.716 40.800 -0.438 0.000 1.003 56 D HN -0.210 nan 8.370 nan 0.000 0.507 57 P HA -0.134 nan 4.420 nan 0.000 0.214 57 P C 1.560 178.333 177.300 -0.879 0.000 1.163 57 P CA 0.375 63.092 63.100 -0.639 0.000 0.883 57 P CB 0.343 31.764 31.700 -0.465 0.000 0.788 58 I N -0.186 120.094 120.570 -0.483 0.000 2.315 58 I HA -0.086 4.085 4.170 0.002 0.000 0.248 58 I C 2.107 178.095 176.117 -0.214 0.000 1.117 58 I CA 1.615 62.729 61.300 -0.309 0.000 1.404 58 I CB -1.469 36.440 38.000 -0.151 0.000 1.071 58 I HN -0.110 nan 8.210 nan 0.000 0.419 59 G N 0.211 108.895 108.800 -0.192 0.000 2.446 59 G HA2 -0.273 3.688 3.960 0.002 0.000 0.217 59 G HA3 -0.273 3.688 3.960 0.002 0.000 0.217 59 G C 1.943 176.823 174.900 -0.033 0.000 1.168 59 G CA 0.710 45.752 45.100 -0.096 0.000 0.771 59 G HN 0.345 nan 8.290 nan 0.000 0.551 60 R N -0.997 119.414 120.500 -0.149 0.000 2.075 60 R HA -0.049 4.293 4.340 0.002 0.000 0.232 60 R C 2.418 178.853 176.300 0.225 0.000 1.126 60 R CA 1.256 57.342 56.100 -0.024 0.000 0.963 60 R CB -0.391 29.839 30.300 -0.117 0.000 0.858 60 R HN 0.434 nan 8.270 nan 0.000 0.435 61 Y N 1.100 121.433 120.300 0.055 0.000 2.200 61 Y HA -0.130 4.421 4.550 0.002 0.000 0.290 61 Y C 2.110 178.068 175.900 0.097 0.000 1.137 61 Y CA 0.604 58.741 58.100 0.062 0.000 1.163 61 Y CB -0.650 37.817 38.460 0.011 0.000 0.988 61 Y HN -0.031 nan 8.280 nan 0.000 0.518 62 K N -1.020 119.501 120.400 0.202 0.000 1.991 62 K HA -0.265 4.056 4.320 0.002 0.000 0.212 62 K C 2.106 178.982 176.600 0.461 0.000 1.049 62 K CA 2.062 58.438 56.287 0.149 0.000 0.932 62 K CB -0.784 31.635 32.500 -0.134 0.000 0.717 62 K HN 0.373 nan 8.250 nan 0.000 0.441 63 W N 2.538 123.983 121.300 0.242 0.000 2.355 63 W HA -0.228 4.433 4.660 0.002 0.000 0.309 63 W C 1.499 178.131 176.519 0.187 0.000 1.206 63 W CA 1.597 59.089 57.345 0.245 0.000 1.284 63 W CB -0.052 29.478 29.460 0.117 0.000 1.145 63 W HN 0.100 nan 8.180 nan 0.000 0.502 64 D N 0.176 120.911 120.400 0.560 0.000 2.123 64 D HA -0.224 4.418 4.640 0.002 0.000 0.196 64 D C 2.246 178.623 176.300 0.127 0.000 0.992 64 D CA 2.094 56.302 54.000 0.347 0.000 0.833 64 D CB -1.028 39.963 40.800 0.319 0.000 0.954 64 D HN 0.266 nan 8.370 nan 0.000 0.455 65 A N 0.539 123.463 122.820 0.174 0.000 1.858 65 A HA -0.179 4.142 4.320 0.002 0.000 0.216 65 A C 2.145 179.799 177.584 0.117 0.000 1.190 65 A CA 1.412 53.515 52.037 0.110 0.000 0.617 65 A CB -1.146 17.937 19.000 0.139 0.000 0.827 65 A HN 0.346 nan 8.150 nan 0.000 0.443 66 W N 1.000 122.269 121.300 -0.051 0.000 2.354 66 W HA -0.148 4.513 4.660 0.001 0.000 0.315 66 W C 2.666 179.017 176.519 -0.280 0.000 1.206 66 W CA 1.517 58.766 57.345 -0.160 0.000 1.290 66 W CB -1.029 28.347 29.460 -0.141 0.000 1.152 66 W HN 0.324 nan 8.180 nan 0.000 0.489 67 S N 0.204 115.618 115.700 -0.476 0.000 2.400 67 S HA -0.230 4.242 4.470 0.002 0.000 0.232 67 S C 2.260 176.669 174.600 -0.319 0.000 1.025 67 S CA 2.499 60.278 58.200 -0.701 0.000 0.993 67 S CB -0.893 61.550 63.200 -1.262 0.000 0.808 67 S HN 0.397 nan 8.310 nan 0.000 0.478 68 S N 1.208 116.810 115.700 -0.164 0.000 2.419 68 S HA -0.030 4.441 4.470 0.002 0.000 0.235 68 S C 1.693 176.271 174.600 -0.037 0.000 1.019 68 S CA 1.180 59.338 58.200 -0.069 0.000 0.982 68 S CB -0.754 62.428 63.200 -0.030 0.000 0.789 68 S HN 0.617 nan 8.310 nan 0.000 0.490 69 L N 1.129 122.343 121.223 -0.014 0.000 2.478 69 L HA 0.204 4.546 4.340 0.002 0.000 0.223 69 L C 2.196 179.071 176.870 0.009 0.000 1.140 69 L CA 0.232 55.100 54.840 0.045 0.000 0.842 69 L CB -1.617 40.525 42.059 0.139 0.000 0.953 69 L HN 0.638 nan 8.230 nan 0.000 0.452 70 G N 2.200 110.968 108.800 -0.053 0.000 2.660 70 G HA2 -0.455 3.506 3.960 0.002 0.000 0.321 70 G HA3 -0.455 3.506 3.960 0.002 0.000 0.321 70 G C 0.406 175.282 174.900 -0.040 0.000 1.246 70 G CA 0.721 45.785 45.100 -0.060 0.000 1.000 70 G HN 0.570 nan 8.290 nan 0.000 0.550 71 D N 0.495 120.881 120.400 -0.024 0.000 2.358 71 D HA 0.283 4.925 4.640 0.002 0.000 0.224 71 D C 1.353 177.649 176.300 -0.007 0.000 1.123 71 D CA 0.262 54.251 54.000 -0.019 0.000 0.833 71 D CB -0.383 40.404 40.800 -0.021 0.000 0.946 71 D HN 0.698 nan 8.370 nan 0.000 0.505 72 M N 2.138 121.743 119.600 0.008 0.000 2.274 72 M HA -0.046 4.436 4.480 0.002 0.000 0.377 72 M C 0.193 176.491 176.300 -0.004 0.000 1.428 72 M CA 0.389 55.695 55.300 0.010 0.000 0.907 72 M CB 0.446 33.077 32.600 0.052 0.000 1.974 72 M HN 0.219 nan 8.290 nan 0.000 0.479 73 T N 2.642 117.178 114.554 -0.031 0.000 2.766 73 T HA 0.218 4.569 4.350 0.002 0.000 0.295 73 T C 0.887 175.545 174.700 -0.070 0.000 1.024 73 T CA -0.407 61.666 62.100 -0.044 0.000 1.018 73 T CB 0.894 69.729 68.868 -0.055 0.000 1.002 73 T HN 0.813 nan 8.240 nan 0.000 0.532 74 K N 0.153 120.504 120.400 -0.081 0.000 2.057 74 K HA -0.140 4.181 4.320 0.002 0.000 0.207 74 K C 2.371 178.853 176.600 -0.197 0.000 1.049 74 K CA 1.750 57.956 56.287 -0.134 0.000 0.931 74 K CB -0.173 32.258 32.500 -0.115 0.000 0.714 74 K HN 0.814 nan 8.250 nan 0.000 0.440 75 E N 1.149 121.252 120.200 -0.162 0.000 2.106 75 E HA -0.197 4.154 4.350 0.002 0.000 0.192 75 E C 1.658 178.105 176.600 -0.256 0.000 0.984 75 E CA 1.111 57.393 56.400 -0.197 0.000 0.806 75 E CB 0.200 29.818 29.700 -0.137 0.000 0.750 75 E HN 0.277 nan 8.360 nan 0.000 0.458 76 E N -0.066 120.015 120.200 -0.199 0.000 2.110 76 E HA -0.181 4.171 4.350 0.002 0.000 0.193 76 E C 1.936 178.394 176.600 -0.236 0.000 0.988 76 E CA 0.893 57.171 56.400 -0.203 0.000 0.804 76 E CB -0.068 29.554 29.700 -0.130 0.000 0.745 76 E HN 0.316 nan 8.360 nan 0.000 0.458 77 A N 0.792 123.490 122.820 -0.204 0.000 1.929 77 A HA -0.149 4.172 4.320 0.002 0.000 0.216 77 A C 2.116 179.516 177.584 -0.307 0.000 1.176 77 A CA 1.060 52.981 52.037 -0.194 0.000 0.628 77 A CB -0.354 18.598 19.000 -0.081 0.000 0.816 77 A HN 0.126 nan 8.150 nan 0.000 0.444 78 M N -0.577 118.762 119.600 -0.434 0.000 2.080 78 M HA -0.127 4.354 4.480 0.002 0.000 0.260 78 M C 2.086 178.277 176.300 -0.181 0.000 1.068 78 M CA 1.641 56.640 55.300 -0.502 0.000 1.109 78 M CB -0.592 31.692 32.600 -0.526 0.000 1.342 78 M HN 0.392 nan 8.290 nan 0.000 0.405 79 I N 0.225 120.643 120.570 -0.254 0.000 2.163 79 I HA -0.287 3.885 4.170 0.002 0.000 0.243 79 I C 2.769 178.772 176.117 -0.190 0.000 1.085 79 I CA 1.358 62.530 61.300 -0.215 0.000 1.347 79 I CB -0.670 37.129 38.000 -0.335 0.000 1.044 79 I HN 0.276 nan 8.210 nan 0.000 0.408 80 A N 0.106 122.706 122.820 -0.367 0.000 1.883 80 A HA -0.307 4.014 4.320 0.002 0.000 0.217 80 A C 2.322 179.574 177.584 -0.554 0.000 1.186 80 A CA 1.798 53.431 52.037 -0.672 0.000 0.624 80 A CB -1.214 16.983 19.000 -1.338 0.000 0.822 80 A HN 0.541 nan 8.150 nan 0.000 0.444 81 Y N 0.252 120.329 120.300 -0.372 0.000 2.145 81 Y HA -0.203 4.349 4.550 0.003 0.000 0.286 81 Y C 2.453 178.527 175.900 0.290 0.000 1.145 81 Y CA 1.981 60.209 58.100 0.214 0.000 1.148 81 Y CB -0.129 38.626 38.460 0.492 0.000 0.981 81 Y HN 0.097 nan 8.280 nan 0.000 0.507 82 V N 0.517 120.700 119.914 0.449 0.000 2.343 82 V HA -0.304 3.817 4.120 0.002 0.000 0.247 82 V C 2.070 178.286 176.094 0.203 0.000 1.051 82 V CA 2.322 64.827 62.300 0.341 0.000 1.036 82 V CB -0.591 31.383 31.823 0.252 0.000 0.654 82 V HN 0.438 nan 8.190 nan 0.000 0.451 83 E N -0.401 119.858 120.200 0.098 0.000 2.110 83 E HA -0.269 4.082 4.350 0.002 0.000 0.193 83 E C 2.251 178.890 176.600 0.065 0.000 0.988 83 E CA 1.356 57.784 56.400 0.047 0.000 0.804 83 E CB -0.059 29.623 29.700 -0.029 0.000 0.745 83 E HN 0.538 nan 8.360 nan 0.000 0.458 84 E N 0.694 120.937 120.200 0.072 0.000 2.072 84 E HA -0.160 4.192 4.350 0.002 0.000 0.191 84 E C 1.881 178.643 176.600 0.270 0.000 0.985 84 E CA 0.815 57.257 56.400 0.070 0.000 0.801 84 E CB -0.094 29.526 29.700 -0.132 0.000 0.750 84 E HN 0.109 nan 8.360 nan 0.000 0.452 85 M N 0.663 120.513 119.600 0.417 0.000 2.080 85 M HA -0.220 4.261 4.480 0.002 0.000 0.260 85 M C 1.641 178.049 176.300 0.180 0.000 1.068 85 M CA 1.825 57.313 55.300 0.313 0.000 1.109 85 M CB -0.385 32.347 32.600 0.221 0.000 1.342 85 M HN -0.008 nan 8.290 nan 0.000 0.405 86 K N -0.027 120.460 120.400 0.145 0.000 2.063 86 K HA -0.213 4.109 4.320 0.002 0.000 0.208 86 K C 2.156 178.802 176.600 0.076 0.000 1.048 86 K CA 1.768 58.112 56.287 0.094 0.000 0.928 86 K CB -0.269 32.278 32.500 0.079 0.000 0.713 86 K HN 0.369 nan 8.250 nan 0.000 0.442 87 K N 1.260 121.707 120.400 0.078 0.000 2.057 87 K HA -0.111 4.210 4.320 0.002 0.000 0.207 87 K C 2.089 178.725 176.600 0.060 0.000 1.049 87 K CA 1.116 57.435 56.287 0.054 0.000 0.931 87 K CB -0.069 32.455 32.500 0.039 0.000 0.714 87 K HN 0.072 nan 8.250 nan 0.000 0.440 88 I N 0.880 121.510 120.570 0.100 0.000 2.226 88 I HA -0.266 3.905 4.170 0.002 0.000 0.245 88 I C 1.794 177.951 176.117 0.066 0.000 1.100 88 I CA 0.797 62.157 61.300 0.100 0.000 1.374 88 I CB 0.023 38.131 38.000 0.181 0.000 1.057 88 I HN 0.243 nan 8.210 nan 0.000 0.413 89 I N 0.665 121.275 120.570 0.067 0.000 2.394 89 I HA -0.222 3.950 4.170 0.002 0.000 0.251 89 I C 2.626 178.758 176.117 0.024 0.000 1.136 89 I CA 1.109 62.434 61.300 0.043 0.000 1.425 89 I CB -1.410 36.617 38.000 0.045 0.000 1.079 89 I HN 0.163 nan 8.210 nan 0.000 0.425 90 E N 0.254 120.469 120.200 0.026 0.000 2.204 90 E HA -0.168 4.183 4.350 0.002 0.000 0.195 90 E C 2.145 178.743 176.600 -0.003 0.000 0.990 90 E CA 1.452 57.860 56.400 0.013 0.000 0.821 90 E CB -0.610 29.100 29.700 0.016 0.000 0.750 90 E HN 0.822 nan 8.360 nan 0.000 0.477 91 T N -3.198 111.353 114.554 -0.006 0.000 3.014 91 T HA 0.272 4.624 4.350 0.002 0.000 0.250 91 T C 0.791 175.454 174.700 -0.061 0.000 1.060 91 T CA -0.096 61.987 62.100 -0.028 0.000 1.040 91 T CB 0.119 68.975 68.868 -0.020 0.000 0.971 91 T HN 0.146 nan 8.240 nan 0.000 0.497 92 M N 2.813 122.382 119.600 -0.052 0.000 2.149 92 M HA 0.466 4.947 4.480 0.002 0.000 0.342 92 M C -2.878 173.361 176.300 -0.101 0.000 1.068 92 M CA -2.434 52.809 55.300 -0.096 0.000 0.991 92 M CB 1.707 34.294 32.600 -0.022 0.000 1.596 92 M HN -0.161 nan 8.290 nan 0.000 0.439 93 P HA 0.057 nan 4.420 nan 0.000 0.263 93 P C -1.091 176.231 177.300 0.037 0.000 1.195 93 P CA 0.121 63.145 63.100 -0.127 0.000 0.762 93 P CB 0.326 31.857 31.700 -0.282 0.000 0.799 94 M N 0.000 119.631 119.600 0.051 0.000 2.572 94 M HA 0.000 4.481 4.480 0.002 0.000 0.227 94 M CA 0.000 55.345 55.300 0.074 0.000 0.988 94 M CB 0.000 32.625 32.600 0.042 0.000 1.302 94 M HN 0.000 nan 8.290 nan 0.000 0.411