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 2ogf_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLRVEETEVF KKYFKNLTDR ERAVFEGGIT LGALFHQFVG TPVSKYNKES DATA SEQUENCE LERAIEEAXK NQPCVYDIKV KIRNVGEKYV SLDGKXLDVD LKIKINKTVA DATA SEQUENCE HLKLEYIPEI DYPLXYVKKF E 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.587 174.600 -0.022 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 1 L N 3.092 124.300 121.223 -0.025 0.000 2.607 1 L HA 0.328 4.669 4.340 0.002 0.000 0.228 1 L C 1.099 177.946 176.870 -0.037 0.000 1.123 1 L CA -0.105 54.721 54.840 -0.023 0.000 0.890 1 L CB -0.114 41.935 42.059 -0.016 0.000 1.103 1 L HN 0.496 nan 8.230 nan 0.000 0.468 2 R N 0.163 120.629 120.500 -0.057 0.000 2.538 2 R HA -0.050 4.291 4.340 0.002 0.000 0.282 2 R C 1.342 177.565 176.300 -0.128 0.000 1.009 2 R CA -0.149 55.895 56.100 -0.094 0.000 1.063 2 R CB 1.072 31.304 30.300 -0.114 0.000 0.945 2 R HN -0.062 nan 8.270 nan 0.000 0.414 3 V N 3.789 123.613 119.914 -0.150 0.000 2.490 3 V HA -0.220 3.902 4.120 0.002 0.000 0.250 3 V C 2.148 178.000 176.094 -0.404 0.000 1.061 3 V CA 2.325 64.534 62.300 -0.152 0.000 1.064 3 V CB -0.435 31.363 31.823 -0.041 0.000 0.670 3 V HN 0.882 nan 8.190 nan 0.000 0.461 4 E N -0.984 118.748 120.200 -0.780 0.000 2.409 4 E HA -0.220 4.132 4.350 0.002 0.000 0.198 4 E C 1.567 177.898 176.600 -0.447 0.000 1.024 4 E CA 1.070 56.672 56.400 -1.331 0.000 0.861 4 E CB -0.315 28.711 29.700 -1.123 0.000 0.788 4 E HN 0.609 nan 8.360 nan 0.000 0.521 5 E N 1.569 121.632 120.200 -0.227 0.000 2.371 5 E HA -0.017 4.334 4.350 0.002 0.000 0.194 5 E C 0.892 177.501 176.600 0.014 0.000 1.012 5 E CA 0.845 57.203 56.400 -0.070 0.000 0.860 5 E CB -0.203 29.465 29.700 -0.054 0.000 0.811 5 E HN 0.474 nan 8.360 nan 0.000 0.502 6 T N -0.310 114.266 114.554 0.036 0.000 2.900 6 T HA 0.071 4.422 4.350 0.002 0.000 0.307 6 T C 1.112 175.919 174.700 0.178 0.000 1.065 6 T CA -0.390 61.775 62.100 0.108 0.000 1.105 6 T CB 1.350 70.297 68.868 0.131 0.000 0.979 6 T HN -0.203 nan 8.240 nan 0.000 0.544 7 E N 1.392 121.678 120.200 0.143 0.000 2.150 7 E HA -0.052 4.299 4.350 0.002 0.000 0.193 7 E C 2.292 179.001 176.600 0.182 0.000 0.985 7 E CA 0.593 57.080 56.400 0.145 0.000 0.814 7 E CB -0.527 29.228 29.700 0.092 0.000 0.752 7 E HN 0.592 nan 8.360 nan 0.000 0.466 8 V N 1.248 121.281 119.914 0.197 0.000 2.255 8 V HA -0.255 3.866 4.120 0.002 0.000 0.247 8 V C 2.158 178.487 176.094 0.392 0.000 1.051 8 V CA 1.927 64.372 62.300 0.242 0.000 1.018 8 V CB -0.650 31.305 31.823 0.219 0.000 0.641 8 V HN 0.173 nan 8.190 nan 0.000 0.445 9 F N 1.031 121.135 119.950 0.256 0.000 2.065 9 F HA -0.263 4.265 4.527 0.002 0.000 0.298 9 F C 2.501 178.573 175.800 0.453 0.000 1.112 9 F CA 2.188 60.388 58.000 0.334 0.000 1.212 9 F CB -0.206 38.936 39.000 0.237 0.000 0.975 9 F HN -0.004 nan 8.300 nan 0.000 0.476 10 K N 0.414 121.197 120.400 0.639 0.000 2.152 10 K HA -0.244 4.077 4.320 0.002 0.000 0.206 10 K C 1.999 178.791 176.600 0.321 0.000 1.048 10 K CA 1.856 58.451 56.287 0.512 0.000 0.933 10 K CB -0.316 32.379 32.500 0.325 0.000 0.721 10 K HN 0.416 nan 8.250 nan 0.000 0.447 11 K N -0.012 120.494 120.400 0.176 0.000 2.283 11 K HA -0.158 4.163 4.320 0.002 0.000 0.202 11 K C 1.031 177.504 176.600 -0.211 0.000 1.048 11 K CA 1.348 57.616 56.287 -0.031 0.000 0.948 11 K CB -0.142 32.292 32.500 -0.109 0.000 0.742 11 K HN 0.141 nan 8.250 nan 0.000 0.458 12 Y N -0.333 119.835 120.300 -0.219 0.000 2.529 12 Y HA 0.090 4.642 4.550 0.003 0.000 0.290 12 Y C 0.251 175.596 175.900 -0.925 0.000 1.177 12 Y CA 0.276 58.025 58.100 -0.584 0.000 1.305 12 Y CB 0.251 38.231 38.460 -0.801 0.000 1.047 12 Y HN 0.019 nan 8.280 nan 0.000 0.522 13 F N -2.023 117.941 119.950 0.023 0.000 2.775 13 F HA 0.239 4.767 4.527 0.002 0.000 0.313 13 F C 1.359 177.163 175.800 0.007 0.000 1.121 13 F CA -0.593 57.414 58.000 0.011 0.000 1.206 13 F CB 0.372 39.410 39.000 0.063 0.000 1.052 13 F HN -0.277 nan 8.300 nan 0.000 0.524 14 K N 0.777 121.221 120.400 0.075 0.000 2.283 14 K HA -0.068 4.253 4.320 0.002 0.000 0.202 14 K C 1.397 178.009 176.600 0.021 0.000 1.048 14 K CA 0.868 57.182 56.287 0.044 0.000 0.948 14 K CB -0.485 32.011 32.500 -0.006 0.000 0.742 14 K HN 0.377 nan 8.250 nan 0.000 0.458 15 N N 0.744 119.440 118.700 -0.007 0.000 2.461 15 N HA -0.062 4.679 4.740 0.002 0.000 0.188 15 N C 0.192 175.706 175.510 0.007 0.000 1.134 15 N CA 0.230 53.270 53.050 -0.018 0.000 0.878 15 N CB -0.135 38.319 38.487 -0.055 0.000 0.972 15 N HN 0.098 nan 8.380 nan 0.000 0.456 16 L N 0.634 121.889 121.223 0.052 0.000 2.346 16 L HA 0.388 4.730 4.340 0.002 0.000 0.274 16 L C 0.429 177.338 176.870 0.065 0.000 1.007 16 L CA -1.090 53.789 54.840 0.065 0.000 0.818 16 L CB 1.943 44.070 42.059 0.113 0.000 1.284 16 L HN -0.013 nan 8.230 nan 0.000 0.424 17 T N -3.163 111.416 114.554 0.042 0.000 2.813 17 T HA 0.051 4.402 4.350 0.002 0.000 0.297 17 T C 0.642 175.369 174.700 0.045 0.000 1.036 17 T CA -0.547 61.569 62.100 0.027 0.000 1.044 17 T CB 0.974 69.839 68.868 -0.006 0.000 0.993 17 T HN 0.512 nan 8.240 nan 0.000 0.535 18 D N 0.361 120.779 120.400 0.030 0.000 2.144 18 D HA -0.051 4.590 4.640 0.002 0.000 0.199 18 D C 2.303 178.639 176.300 0.059 0.000 0.984 18 D CA 1.172 55.198 54.000 0.043 0.000 0.834 18 D CB -0.130 40.685 40.800 0.026 0.000 0.955 18 D HN 0.565 nan 8.370 nan 0.000 0.465 19 R N 0.380 120.879 120.500 -0.002 0.000 2.075 19 R HA -0.060 4.281 4.340 0.002 0.000 0.232 19 R C 2.191 178.577 176.300 0.143 0.000 1.126 19 R CA 0.982 57.075 56.100 -0.011 0.000 0.963 19 R CB -0.061 30.009 30.300 -0.384 0.000 0.858 19 R HN 0.283 nan 8.270 nan 0.000 0.435 20 E N 0.096 120.353 120.200 0.094 0.000 2.051 20 E HA -0.173 4.179 4.350 0.002 0.000 0.192 20 E C 2.111 178.829 176.600 0.197 0.000 0.991 20 E CA 1.042 57.524 56.400 0.138 0.000 0.799 20 E CB 0.018 29.768 29.700 0.084 0.000 0.748 20 E HN 0.228 nan 8.360 nan 0.000 0.449 21 R N 0.294 120.896 120.500 0.170 0.000 2.091 21 R HA -0.157 4.185 4.340 0.002 0.000 0.238 21 R C 2.367 178.783 176.300 0.193 0.000 1.136 21 R CA 1.266 57.478 56.100 0.187 0.000 0.959 21 R CB -0.350 30.011 30.300 0.101 0.000 0.856 21 R HN 0.132 nan 8.270 nan 0.000 0.437 22 A N 0.819 123.746 122.820 0.179 0.000 1.898 22 A HA -0.122 4.199 4.320 0.002 0.000 0.216 22 A C 2.350 180.023 177.584 0.149 0.000 1.181 22 A CA 1.706 53.837 52.037 0.157 0.000 0.620 22 A CB -0.583 18.544 19.000 0.212 0.000 0.819 22 A HN 0.277 nan 8.150 nan 0.000 0.442 23 V N -3.515 116.533 119.914 0.222 0.000 2.591 23 V HA -0.087 4.034 4.120 0.002 0.000 0.249 23 V C 2.207 178.413 176.094 0.185 0.000 1.053 23 V CA 1.765 64.171 62.300 0.176 0.000 1.068 23 V CB -1.142 30.819 31.823 0.229 0.000 0.689 23 V HN 0.389 nan 8.190 nan 0.000 0.462 24 F N 2.256 122.258 119.950 0.086 0.000 2.075 24 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 24 F C 2.436 178.271 175.800 0.059 0.000 1.113 24 F CA 2.236 60.284 58.000 0.080 0.000 1.218 24 F CB -0.371 38.692 39.000 0.105 0.000 0.984 24 F HN 0.115 nan 8.300 nan 0.000 0.472 25 E N 0.382 120.522 120.200 -0.100 0.000 2.110 25 E HA -0.126 4.226 4.350 0.002 0.000 0.193 25 E C 2.506 179.019 176.600 -0.146 0.000 0.988 25 E CA 1.115 57.391 56.400 -0.206 0.000 0.804 25 E CB -1.131 28.527 29.700 -0.069 0.000 0.745 25 E HN 0.560 nan 8.360 nan 0.000 0.458 26 G N 0.773 109.532 108.800 -0.069 0.000 2.402 26 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 26 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 26 G C 1.686 176.552 174.900 -0.057 0.000 1.162 26 G CA 0.911 45.978 45.100 -0.055 0.000 0.777 26 G HN 0.405 nan 8.290 nan 0.000 0.539 27 G N 1.088 109.855 108.800 -0.055 0.000 2.418 27 G HA2 -0.156 3.806 3.960 0.002 0.000 0.217 27 G HA3 -0.156 3.806 3.960 0.002 0.000 0.217 27 G C 1.772 176.625 174.900 -0.078 0.000 1.158 27 G CA 0.791 45.869 45.100 -0.037 0.000 0.771 27 G HN 0.433 nan 8.290 nan 0.000 0.545 28 I N 0.757 121.214 120.570 -0.189 0.000 2.163 28 I HA -0.194 3.977 4.170 0.002 0.000 0.243 28 I C 2.986 179.060 176.117 -0.071 0.000 1.085 28 I CA 1.590 62.781 61.300 -0.180 0.000 1.347 28 I CB -0.498 37.315 38.000 -0.312 0.000 1.044 28 I HN 0.100 nan 8.210 nan 0.000 0.408 29 T N 1.173 115.690 114.554 -0.062 0.000 2.777 29 T HA -0.068 4.284 4.350 0.002 0.000 0.266 29 T C 1.941 176.663 174.700 0.037 0.000 1.040 29 T CA 1.135 63.230 62.100 -0.009 0.000 1.141 29 T CB -0.223 68.633 68.868 -0.020 0.000 0.868 29 T HN 0.224 nan 8.240 nan 0.000 0.444 30 L N 0.524 121.764 121.223 0.028 0.000 2.056 30 L HA 0.025 4.366 4.340 0.002 0.000 0.207 30 L C 3.005 179.952 176.870 0.128 0.000 1.078 30 L CA 1.341 56.223 54.840 0.069 0.000 0.749 30 L CB -0.952 41.130 42.059 0.037 0.000 0.901 30 L HN 0.338 nan 8.230 nan 0.000 0.433 31 G N -0.410 108.447 108.800 0.095 0.000 2.402 31 G HA2 -0.202 3.760 3.960 0.002 0.000 0.216 31 G HA3 -0.202 3.760 3.960 0.002 0.000 0.216 31 G C 1.796 176.842 174.900 0.243 0.000 1.162 31 G CA 0.767 45.960 45.100 0.154 0.000 0.777 31 G HN 0.444 nan 8.290 nan 0.000 0.539 32 A N 0.679 123.582 122.820 0.138 0.000 1.883 32 A HA 0.013 4.335 4.320 0.002 0.000 0.217 32 A C 2.388 180.081 177.584 0.181 0.000 1.186 32 A CA 1.563 53.676 52.037 0.126 0.000 0.624 32 A CB -0.564 18.474 19.000 0.062 0.000 0.822 32 A HN 0.430 nan 8.150 nan 0.000 0.444 33 L N -1.895 119.458 121.223 0.217 0.000 2.012 33 L HA -0.164 4.177 4.340 0.002 0.000 0.210 33 L C 2.411 179.481 176.870 0.333 0.000 1.073 33 L CA 2.254 57.281 54.840 0.312 0.000 0.748 33 L CB -0.364 41.827 42.059 0.221 0.000 0.891 33 L HN 0.475 nan 8.230 nan 0.000 0.431 34 F N 0.072 120.086 119.950 0.106 0.000 2.046 34 F HA -0.333 4.195 4.527 0.001 0.000 0.297 34 F C 2.578 178.314 175.800 -0.107 0.000 1.123 34 F CA 2.141 60.130 58.000 -0.018 0.000 1.199 34 F CB -0.294 38.657 39.000 -0.082 0.000 0.972 34 F HN 0.206 nan 8.300 nan 0.000 0.474 35 H N -1.175 118.105 119.070 0.350 0.000 2.502 35 H HA -0.089 4.469 4.556 0.005 0.000 0.283 35 H C 1.994 177.319 175.328 -0.004 0.000 1.015 35 H CA 1.237 57.403 56.048 0.197 0.000 1.298 35 H CB -0.163 29.700 29.762 0.168 0.000 1.411 35 H HN 0.356 nan 8.280 nan 0.000 0.556 36 Q N 0.455 120.245 119.800 -0.017 0.000 2.083 36 Q HA -0.080 4.261 4.340 0.002 0.000 0.198 36 Q C 1.273 176.948 176.000 -0.542 0.000 0.969 36 Q CA 1.493 57.076 55.803 -0.367 0.000 0.838 36 Q CB -0.053 28.299 28.738 -0.643 0.000 0.900 36 Q HN 0.268 nan 8.270 nan 0.000 0.436 37 F N -1.365 118.560 119.950 -0.041 0.000 2.694 37 F HA 0.274 4.805 4.527 0.006 0.000 0.292 37 F C 0.544 176.262 175.800 -0.138 0.000 1.121 37 F CA -0.415 57.536 58.000 -0.081 0.000 1.352 37 F CB 0.180 39.132 39.000 -0.080 0.000 1.107 37 F HN -0.267 nan 8.300 nan 0.000 0.597 38 V N 1.153 121.009 119.914 -0.097 0.000 2.720 38 V HA 0.208 4.329 4.120 0.002 0.000 0.307 38 V C 1.282 177.322 176.094 -0.090 0.000 1.071 38 V CA 1.619 63.791 62.300 -0.212 0.000 1.199 38 V CB 0.090 31.636 31.823 -0.461 0.000 0.900 38 V HN 0.707 nan 8.190 nan 0.000 0.494 39 G N 3.729 112.493 108.800 -0.060 0.000 2.234 39 G HA2 -0.234 3.728 3.960 0.002 0.000 0.235 39 G HA3 -0.234 3.728 3.960 0.002 0.000 0.235 39 G C 0.361 175.278 174.900 0.028 0.000 0.997 39 G CA 0.038 45.133 45.100 -0.009 0.000 0.623 39 G HN 0.787 nan 8.290 nan 0.000 0.514 40 T N 4.151 118.728 114.554 0.038 0.000 2.902 40 T HA 0.439 4.790 4.350 0.002 0.000 0.301 40 T C -2.152 172.589 174.700 0.068 0.000 1.012 40 T CA -0.046 62.090 62.100 0.061 0.000 1.151 40 T CB 1.281 70.214 68.868 0.109 0.000 0.946 40 T HN 0.153 nan 8.240 nan 0.000 0.542 41 P HA 0.229 nan 4.420 nan 0.000 0.263 41 P C -0.873 176.469 177.300 0.069 0.000 1.195 41 P CA -0.119 63.023 63.100 0.068 0.000 0.762 41 P CB 0.490 32.028 31.700 -0.270 0.000 0.799 42 V N 3.495 123.507 119.914 0.163 0.000 2.686 42 V HA 0.658 4.779 4.120 0.002 0.000 0.306 42 V C -0.536 175.644 176.094 0.143 0.000 1.065 42 V CA -0.139 62.222 62.300 0.102 0.000 0.894 42 V CB 2.034 33.880 31.823 0.039 0.000 1.004 42 V HN 0.740 nan 8.190 nan 0.000 0.424 43 S N 4.985 120.760 115.700 0.124 0.000 2.720 43 S HA 0.546 5.017 4.470 0.002 0.000 0.287 43 S C 0.611 175.263 174.600 0.087 0.000 1.168 43 S CA -0.707 57.568 58.200 0.126 0.000 0.832 43 S CB 1.876 65.184 63.200 0.180 0.000 1.166 43 S HN 0.663 nan 8.310 nan 0.000 0.493 44 K N -0.430 120.017 120.400 0.079 0.000 2.113 44 K HA -0.186 4.136 4.320 0.002 0.000 0.208 44 K C 1.750 178.391 176.600 0.069 0.000 1.047 44 K CA 1.938 58.258 56.287 0.055 0.000 0.928 44 K CB -0.596 31.935 32.500 0.053 0.000 0.716 44 K HN 0.631 nan 8.250 nan 0.000 0.446 45 Y N 3.048 123.346 120.300 -0.002 0.000 2.128 45 Y HA -0.250 4.301 4.550 0.002 0.000 0.284 45 Y C 1.639 177.528 175.900 -0.019 0.000 1.154 45 Y CA 2.056 60.150 58.100 -0.010 0.000 1.149 45 Y CB -0.155 38.299 38.460 -0.009 0.000 0.976 45 Y HN 0.200 nan 8.280 nan 0.000 0.505 46 N N -0.152 118.449 118.700 -0.164 0.000 2.177 46 N HA -0.017 4.724 4.740 0.002 0.000 0.218 46 N C 1.401 176.824 175.510 -0.144 0.000 1.182 46 N CA 0.275 53.167 53.050 -0.264 0.000 0.882 46 N CB -0.213 38.201 38.487 -0.122 0.000 1.052 46 N HN 0.408 nan 8.380 nan 0.000 0.519 47 K N 1.575 121.919 120.400 -0.094 0.000 2.020 47 K HA -0.178 4.143 4.320 0.002 0.000 0.212 47 K C 1.484 178.023 176.600 -0.102 0.000 1.050 47 K CA 1.841 58.082 56.287 -0.077 0.000 0.929 47 K CB 0.035 32.505 32.500 -0.050 0.000 0.714 47 K HN 0.181 nan 8.250 nan 0.000 0.443 48 E N 0.110 120.242 120.200 -0.112 0.000 2.051 48 E HA -0.178 4.174 4.350 0.002 0.000 0.192 48 E C 2.153 178.679 176.600 -0.123 0.000 0.991 48 E CA 1.648 57.983 56.400 -0.109 0.000 0.799 48 E CB -0.078 29.562 29.700 -0.101 0.000 0.748 48 E HN 0.530 nan 8.360 nan 0.000 0.449 49 S N 1.058 116.671 115.700 -0.146 0.000 2.382 49 S HA -0.160 4.312 4.470 0.002 0.000 0.228 49 S C 2.073 176.594 174.600 -0.132 0.000 1.027 49 S CA 0.758 58.876 58.200 -0.137 0.000 0.991 49 S CB -0.314 62.794 63.200 -0.153 0.000 0.823 49 S HN 0.143 nan 8.310 nan 0.000 0.469 50 L N 2.079 123.219 121.223 -0.137 0.000 2.017 50 L HA 0.010 4.351 4.340 0.002 0.000 0.208 50 L C 2.422 179.162 176.870 -0.218 0.000 1.073 50 L CA 1.902 56.645 54.840 -0.160 0.000 0.745 50 L CB -1.043 40.939 42.059 -0.128 0.000 0.894 50 L HN 0.349 nan 8.230 nan 0.000 0.432 51 E N -0.714 119.381 120.200 -0.175 0.000 2.058 51 E HA -0.288 4.063 4.350 0.002 0.000 0.194 51 E C 2.309 178.805 176.600 -0.174 0.000 0.997 51 E CA 1.442 57.737 56.400 -0.175 0.000 0.801 51 E CB -0.285 29.341 29.700 -0.124 0.000 0.746 51 E HN 0.436 nan 8.360 nan 0.000 0.450 52 R N 0.807 121.222 120.500 -0.141 0.000 2.081 52 R HA -0.144 4.198 4.340 0.002 0.000 0.235 52 R C 2.254 178.476 176.300 -0.130 0.000 1.131 52 R CA 1.419 57.448 56.100 -0.119 0.000 0.960 52 R CB -0.232 30.009 30.300 -0.097 0.000 0.856 52 R HN 0.159 nan 8.270 nan 0.000 0.436 53 A N 1.169 123.900 122.820 -0.148 0.000 1.902 53 A HA -0.110 4.212 4.320 0.002 0.000 0.217 53 A C 2.183 179.643 177.584 -0.206 0.000 1.181 53 A CA 1.396 53.353 52.037 -0.133 0.000 0.623 53 A CB -0.471 18.468 19.000 -0.101 0.000 0.818 53 A HN 0.382 nan 8.150 nan 0.000 0.443 54 I N -0.534 119.794 120.570 -0.404 0.000 2.179 54 I HA -0.280 3.891 4.170 0.002 0.000 0.242 54 I C 2.534 178.509 176.117 -0.237 0.000 1.088 54 I CA 1.734 62.688 61.300 -0.577 0.000 1.357 54 I CB -0.524 37.005 38.000 -0.786 0.000 1.051 54 I HN 0.427 nan 8.210 nan 0.000 0.409 55 E N 0.697 120.789 120.200 -0.181 0.000 2.038 55 E HA -0.251 4.100 4.350 0.002 0.000 0.195 55 E C 2.150 178.704 176.600 -0.077 0.000 1.000 55 E CA 1.456 57.790 56.400 -0.110 0.000 0.803 55 E CB -0.070 29.570 29.700 -0.101 0.000 0.750 55 E HN 0.497 nan 8.360 nan 0.000 0.448 56 E N 0.650 120.806 120.200 -0.075 0.000 2.106 56 E HA -0.052 4.299 4.350 0.002 0.000 0.192 56 E C 0.956 177.545 176.600 -0.019 0.000 0.984 56 E CA 0.309 56.680 56.400 -0.049 0.000 0.806 56 E CB -0.026 29.646 29.700 -0.047 0.000 0.750 56 E HN 0.152 nan 8.360 nan 0.000 0.458 60 N N 0.908 119.596 118.700 -0.020 0.000 2.205 60 N HA -0.110 4.631 4.740 0.002 0.000 0.186 60 N C 0.034 175.529 175.510 -0.025 0.000 1.015 60 N CA 0.991 54.029 53.050 -0.020 0.000 0.862 60 N CB 0.035 38.519 38.487 -0.005 0.000 0.986 60 N HN 0.331 nan 8.380 nan 0.000 0.429 61 Q N 0.840 120.631 119.800 -0.016 0.000 2.432 61 Q HA 0.119 4.460 4.340 0.002 0.000 0.264 61 Q C -2.326 173.650 176.000 -0.041 0.000 1.035 61 Q CA -1.530 54.262 55.803 -0.018 0.000 0.908 61 Q CB 0.068 28.802 28.738 -0.006 0.000 1.280 61 Q HN 0.060 nan 8.270 nan 0.000 0.455 62 P HA -0.154 nan 4.420 nan 0.000 0.259 62 P C -0.449 176.810 177.300 -0.068 0.000 1.163 62 P CA 0.532 63.574 63.100 -0.098 0.000 0.760 62 P CB 0.194 31.862 31.700 -0.052 0.000 0.762 63 C N 0.999 120.253 119.300 -0.076 0.000 4.497 63 C HA -0.127 4.334 4.460 0.002 0.000 0.268 63 C C 0.841 175.831 174.990 0.001 0.000 1.343 63 C CA -0.254 58.743 59.018 -0.034 0.000 1.742 63 C CB -2.811 24.909 27.740 -0.033 0.000 1.450 63 C HN 0.428 nan 8.230 nan 0.000 0.733 64 V N 0.995 120.903 119.914 -0.010 0.000 2.439 64 V HA 0.123 4.244 4.120 0.002 0.000 0.271 64 V C 0.985 177.096 176.094 0.029 0.000 1.040 64 V CA 0.792 63.093 62.300 0.002 0.000 1.002 64 V CB 0.722 32.532 31.823 -0.022 0.000 1.000 64 V HN 0.423 nan 8.190 nan 0.000 0.477 65 Y N 3.466 123.721 120.300 -0.075 0.000 2.343 65 Y HA 0.213 4.764 4.550 0.002 0.000 0.294 65 Y C 0.903 176.761 175.900 -0.069 0.000 1.122 65 Y CA 1.034 59.091 58.100 -0.072 0.000 1.173 65 Y CB 0.667 39.077 38.460 -0.083 0.000 1.077 65 Y HN 0.695 nan 8.280 nan 0.000 0.542 66 D N -0.780 119.616 120.400 -0.005 0.000 2.622 66 D HA 0.386 5.028 4.640 0.002 0.000 0.255 66 D C -1.884 174.393 176.300 -0.039 0.000 1.246 66 D CA -0.372 53.583 54.000 -0.075 0.000 0.795 66 D CB 1.798 42.575 40.800 -0.039 0.000 1.369 66 D HN 0.115 nan 8.370 nan 0.000 0.425 67 I N 0.606 121.145 120.570 -0.051 0.000 2.842 67 I HA 0.409 4.580 4.170 0.002 0.000 0.297 67 I C -2.025 174.063 176.117 -0.048 0.000 1.380 67 I CA -0.580 60.692 61.300 -0.046 0.000 1.018 67 I CB 1.757 39.728 38.000 -0.048 0.000 1.311 67 I HN 0.327 nan 8.210 nan 0.000 0.439 68 K N 6.453 126.827 120.400 -0.043 0.000 2.507 68 K HA 0.705 5.026 4.320 0.002 0.000 0.251 68 K C -2.237 174.333 176.600 -0.050 0.000 0.943 68 K CA -0.555 55.705 56.287 -0.045 0.000 0.794 68 K CB 2.202 34.684 32.500 -0.029 0.000 1.188 68 K HN 0.399 nan 8.250 nan 0.000 0.428 69 V N 4.735 124.609 119.914 -0.066 0.000 2.444 69 V HA 0.453 4.574 4.120 0.002 0.000 0.294 69 V C -0.711 175.340 176.094 -0.072 0.000 1.022 69 V CA -0.842 61.412 62.300 -0.077 0.000 0.850 69 V CB 1.626 33.377 31.823 -0.120 0.000 0.992 69 V HN 0.674 nan 8.190 nan 0.000 0.426 70 K N 5.139 125.506 120.400 -0.055 0.000 2.324 70 K HA 0.653 4.974 4.320 0.002 0.000 0.253 70 K C -1.080 175.491 176.600 -0.049 0.000 0.932 70 K CA -0.522 55.736 56.287 -0.048 0.000 0.799 70 K CB 2.940 35.424 32.500 -0.028 0.000 1.154 70 K HN 0.519 nan 8.250 nan 0.000 0.425 71 I N 3.899 124.436 120.570 -0.055 0.000 2.354 71 I HA 0.313 4.484 4.170 0.002 0.000 0.292 71 I C 0.390 176.482 176.117 -0.041 0.000 0.989 71 I CA -0.847 60.420 61.300 -0.056 0.000 1.188 71 I CB 1.050 39.010 38.000 -0.068 0.000 1.342 71 I HN 0.175 nan 8.210 nan 0.000 0.457 72 R N 4.463 124.941 120.500 -0.038 0.000 2.596 72 R HA 0.379 4.720 4.340 0.002 0.000 0.267 72 R C 0.231 176.507 176.300 -0.040 0.000 1.026 72 R CA -0.835 55.248 56.100 -0.030 0.000 1.087 72 R CB 0.386 30.675 30.300 -0.019 0.000 1.132 72 R HN 0.612 nan 8.270 nan 0.000 0.531 73 N N -1.095 117.586 118.700 -0.032 0.000 2.721 73 N HA -0.155 4.586 4.740 0.002 0.000 0.249 73 N C -0.733 174.758 175.510 -0.032 0.000 1.072 73 N CA 0.577 53.605 53.050 -0.036 0.000 0.710 73 N CB -1.516 36.938 38.487 -0.054 0.000 0.993 73 N HN 0.256 nan 8.380 nan 0.000 0.547 74 V N -0.092 119.808 119.914 -0.023 0.000 2.488 74 V HA 0.592 4.714 4.120 0.002 0.000 0.277 74 V C 1.501 177.594 176.094 -0.002 0.000 1.046 74 V CA 0.153 62.447 62.300 -0.011 0.000 0.986 74 V CB 1.389 33.208 31.823 -0.008 0.000 0.989 74 V HN 0.384 nan 8.190 nan 0.000 0.475 75 G N 2.437 111.240 108.800 0.005 0.000 2.552 75 G HA2 0.413 4.375 3.960 0.002 0.000 0.324 75 G HA3 0.413 4.375 3.960 0.002 0.000 0.324 75 G C 0.526 175.444 174.900 0.029 0.000 1.217 75 G CA -0.224 44.881 45.100 0.008 0.000 0.989 75 G HN 0.720 nan 8.290 nan 0.000 0.490 76 E N -0.500 119.716 120.200 0.026 0.000 2.077 76 E HA -0.110 4.241 4.350 0.002 0.000 0.193 76 E C 1.040 177.672 176.600 0.054 0.000 0.989 76 E CA 0.780 57.204 56.400 0.040 0.000 0.800 76 E CB 0.009 29.725 29.700 0.026 0.000 0.746 76 E HN 0.357 nan 8.360 nan 0.000 0.452 77 K N 0.692 121.111 120.400 0.032 0.000 2.249 77 K HA 0.007 4.328 4.320 0.002 0.000 0.280 77 K C -0.588 176.041 176.600 0.050 0.000 1.033 77 K CA -0.519 55.786 56.287 0.030 0.000 0.946 77 K CB 0.450 32.935 32.500 -0.026 0.000 1.005 77 K HN 0.023 nan 8.250 nan 0.000 0.469 78 Y N 3.017 123.316 120.300 -0.001 0.000 2.397 78 Y HA 0.342 4.893 4.550 0.001 0.000 0.335 78 Y C -0.470 175.425 175.900 -0.008 0.000 1.213 78 Y CA -0.739 57.363 58.100 0.003 0.000 1.391 78 Y CB 0.658 39.125 38.460 0.011 0.000 1.293 78 Y HN 0.227 nan 8.280 nan 0.000 0.557 79 V N 0.320 120.237 119.914 0.005 0.000 3.074 79 V HA 0.614 4.735 4.120 0.002 0.000 0.314 79 V C -0.394 175.760 176.094 0.100 0.000 1.117 79 V CA -1.152 61.085 62.300 -0.105 0.000 1.014 79 V CB 1.495 33.268 31.823 -0.084 0.000 1.057 79 V HN 0.926 nan 8.190 nan 0.000 0.438 80 S N 2.871 118.599 115.700 0.046 0.000 2.510 80 S HA 0.396 4.867 4.470 0.002 0.000 0.279 80 S C -0.115 174.492 174.600 0.012 0.000 1.284 80 S CA -0.194 58.051 58.200 0.077 0.000 1.059 80 S CB 0.546 63.769 63.200 0.038 0.000 0.901 80 S HN 0.944 nan 8.310 nan 0.000 0.491 81 L N 4.182 125.410 121.223 0.007 0.000 2.601 81 L HA 0.035 4.377 4.340 0.002 0.000 0.277 81 L C 0.238 177.041 176.870 -0.112 0.000 1.219 81 L CA 0.843 55.652 54.840 -0.052 0.000 0.915 81 L CB 0.051 42.080 42.059 -0.049 0.000 1.160 81 L HN 0.582 nan 8.230 nan 0.000 0.494 82 D N 3.134 123.453 120.400 -0.136 0.000 2.185 82 D HA 0.263 4.905 4.640 0.002 0.000 0.247 82 D C 0.948 177.098 176.300 -0.250 0.000 1.027 82 D CA 0.155 54.053 54.000 -0.170 0.000 0.861 82 D CB 2.086 42.812 40.800 -0.122 0.000 1.202 82 D HN 0.693 nan 8.370 nan 0.000 0.453 83 G N 3.497 112.074 108.800 -0.371 0.000 2.485 83 G HA2 -0.213 3.748 3.960 0.002 0.000 0.221 83 G HA3 -0.213 3.748 3.960 0.002 0.000 0.221 83 G C 0.883 175.738 174.900 -0.075 0.000 1.115 83 G CA 0.784 45.598 45.100 -0.477 0.000 0.751 83 G HN 0.445 nan 8.290 nan 0.000 0.567 87 D N 2.580 122.986 120.400 0.010 0.000 2.402 87 D HA 0.565 5.206 4.640 0.002 0.000 0.252 87 D C -1.583 174.717 176.300 -0.001 0.000 1.294 87 D CA -0.079 53.934 54.000 0.023 0.000 0.948 87 D CB 2.153 42.967 40.800 0.024 0.000 1.202 87 D HN 0.137 nan 8.370 nan 0.000 0.561 88 V N 3.818 123.731 119.914 -0.002 0.000 2.540 88 V HA 0.430 4.552 4.120 0.002 0.000 0.302 88 V C -0.178 175.892 176.094 -0.039 0.000 1.035 88 V CA -0.877 61.410 62.300 -0.022 0.000 0.873 88 V CB 2.114 33.929 31.823 -0.012 0.000 0.992 88 V HN 0.415 nan 8.190 nan 0.000 0.428 89 D N 3.970 124.347 120.400 -0.038 0.000 2.256 89 D HA 0.553 5.195 4.640 0.002 0.000 0.240 89 D C -1.053 175.220 176.300 -0.044 0.000 1.062 89 D CA -0.328 53.647 54.000 -0.042 0.000 0.832 89 D CB 2.986 43.778 40.800 -0.014 0.000 1.135 89 D HN 0.296 nan 8.370 nan 0.000 0.484 90 L N 2.076 123.260 121.223 -0.064 0.000 2.385 90 L HA 0.377 4.718 4.340 0.002 0.000 0.273 90 L C -1.105 175.699 176.870 -0.111 0.000 0.990 90 L CA -0.502 54.296 54.840 -0.069 0.000 0.821 90 L CB 1.636 43.657 42.059 -0.065 0.000 1.279 90 L HN 0.129 nan 8.230 nan 0.000 0.412 91 K N 6.403 126.741 120.400 -0.104 0.000 2.274 91 K HA 0.625 4.946 4.320 0.002 0.000 0.262 91 K C -1.190 175.374 176.600 -0.061 0.000 0.961 91 K CA -0.690 55.493 56.287 -0.174 0.000 0.833 91 K CB 1.882 34.278 32.500 -0.173 0.000 1.102 91 K HN 0.410 nan 8.250 nan 0.000 0.436 92 I N 2.824 123.334 120.570 -0.099 0.000 2.404 92 I HA 0.310 4.481 4.170 0.002 0.000 0.293 92 I C -0.310 175.774 176.117 -0.055 0.000 0.992 92 I CA -0.706 60.572 61.300 -0.037 0.000 1.149 92 I CB 1.541 39.522 38.000 -0.031 0.000 1.315 92 I HN 0.556 nan 8.210 nan 0.000 0.446 93 K N 6.661 127.049 120.400 -0.021 0.000 2.358 93 K HA 0.592 4.913 4.320 0.002 0.000 0.260 93 K C -1.352 175.241 176.600 -0.011 0.000 0.956 93 K CA -0.507 55.741 56.287 -0.065 0.000 0.834 93 K CB 1.383 33.789 32.500 -0.156 0.000 1.102 93 K HN 0.403 nan 8.250 nan 0.000 0.431 94 I N 5.355 125.925 120.570 0.000 0.000 2.420 94 I HA 0.188 4.359 4.170 0.002 0.000 0.282 94 I C 0.299 176.424 176.117 0.014 0.000 1.019 94 I CA -0.414 60.896 61.300 0.018 0.000 1.130 94 I CB 0.513 38.537 38.000 0.041 0.000 1.262 94 I HN 0.898 nan 8.210 nan 0.000 0.454 95 N N 5.310 124.017 118.700 0.012 0.000 1.518 95 N HA -0.314 4.428 4.740 0.002 0.000 0.146 95 N C 0.937 176.443 175.510 -0.006 0.000 0.621 95 N CA 1.791 54.847 53.050 0.010 0.000 1.108 95 N CB -0.520 37.978 38.487 0.018 0.000 1.310 95 N HN 0.563 nan 8.380 nan 0.000 0.457 96 K N 0.910 121.308 120.400 -0.004 0.000 2.367 96 K HA 0.197 4.519 4.320 0.002 0.000 0.194 96 K C -0.163 176.430 176.600 -0.012 0.000 1.027 96 K CA 0.331 56.609 56.287 -0.014 0.000 1.075 96 K CB 0.360 32.857 32.500 -0.005 0.000 0.845 96 K HN 0.332 nan 8.250 nan 0.000 0.529 97 T N 1.490 116.047 114.554 0.005 0.000 2.780 97 T HA 0.253 4.605 4.350 0.002 0.000 0.294 97 T C -0.384 174.338 174.700 0.036 0.000 0.949 97 T CA -0.408 61.718 62.100 0.044 0.000 1.074 97 T CB 1.640 70.546 68.868 0.065 0.000 0.910 97 T HN -0.250 nan 8.240 nan 0.000 0.501 98 V N 2.917 122.864 119.914 0.055 0.000 2.378 98 V HA 0.681 4.802 4.120 0.002 0.000 0.288 98 V C 0.223 176.372 176.094 0.092 0.000 1.016 98 V CA -1.084 61.206 62.300 -0.017 0.000 0.840 98 V CB 1.239 32.976 31.823 -0.143 0.000 0.994 98 V HN 1.059 nan 8.190 nan 0.000 0.431 99 A N 4.368 127.187 122.820 -0.002 0.000 2.290 99 A HA 0.665 4.986 4.320 0.002 0.000 0.310 99 A C -0.268 177.184 177.584 -0.220 0.000 1.202 99 A CA -0.480 51.468 52.037 -0.147 0.000 0.837 99 A CB 0.298 19.197 19.000 -0.169 0.000 1.139 99 A HN 0.903 nan 8.150 nan 0.000 0.509 100 H N 2.691 121.610 119.070 -0.252 0.000 2.541 100 H HA 0.487 5.045 4.556 0.002 0.000 0.316 100 H C -1.124 174.067 175.328 -0.228 0.000 1.043 100 H CA -0.187 55.753 56.048 -0.179 0.000 1.232 100 H CB 1.190 30.872 29.762 -0.134 0.000 1.406 100 H HN 0.469 nan 8.280 nan 0.000 0.469 101 L N 2.737 123.885 121.223 -0.126 0.000 2.303 101 L HA 0.474 4.815 4.340 0.002 0.000 0.266 101 L C -0.153 176.570 176.870 -0.245 0.000 1.011 101 L CA -0.838 53.880 54.840 -0.203 0.000 0.818 101 L CB 1.549 43.513 42.059 -0.158 0.000 1.326 101 L HN 0.364 nan 8.230 nan 0.000 0.435 102 K N 1.209 121.355 120.400 -0.422 0.000 2.468 102 K HA 0.746 5.067 4.320 0.002 0.000 0.252 102 K C -1.940 174.475 176.600 -0.308 0.000 0.932 102 K CA -0.446 55.576 56.287 -0.443 0.000 0.794 102 K CB 1.740 33.755 32.500 -0.809 0.000 1.241 102 K HN 0.433 nan 8.250 nan 0.000 0.428 103 L N 4.041 125.200 121.223 -0.107 0.000 2.325 103 L HA 0.621 4.962 4.340 0.002 0.000 0.281 103 L C -1.468 175.447 176.870 0.075 0.000 1.004 103 L CA 0.252 55.105 54.840 0.022 0.000 0.823 103 L CB 0.995 43.093 42.059 0.064 0.000 1.236 103 L HN 0.833 nan 8.230 nan 0.000 0.415 104 E N 3.451 123.744 120.200 0.156 0.000 2.390 104 E HA 0.235 4.587 4.350 0.002 0.000 0.280 104 E C -1.734 174.995 176.600 0.214 0.000 0.992 104 E CA -0.941 55.567 56.400 0.180 0.000 0.790 104 E CB 0.994 30.801 29.700 0.178 0.000 1.248 104 E HN 0.420 nan 8.360 nan 0.000 0.447 105 Y N 2.938 123.288 120.300 0.084 0.000 2.436 105 Y HA 0.260 4.811 4.550 0.001 0.000 0.336 105 Y C -0.597 175.354 175.900 0.085 0.000 1.049 105 Y CA -0.587 57.557 58.100 0.074 0.000 1.294 105 Y CB 0.574 39.063 38.460 0.048 0.000 1.179 105 Y HN 0.425 nan 8.280 nan 0.000 0.520 106 I N 10.556 130.809 120.570 -0.529 0.000 2.347 106 I HA 0.193 4.365 4.170 0.002 0.000 0.283 106 I C -1.825 173.866 176.117 -0.710 0.000 1.058 106 I CA -2.676 58.370 61.300 -0.424 0.000 1.202 106 I CB 0.910 38.812 38.000 -0.164 0.000 1.386 106 I HN 0.545 nan 8.210 nan 0.000 0.475 107 P HA -0.167 nan 4.420 nan 0.000 0.216 107 P C 1.151 178.349 177.300 -0.170 0.000 1.153 107 P CA 1.411 64.293 63.100 -0.364 0.000 0.858 107 P CB 0.464 32.138 31.700 -0.043 0.000 0.789 108 E N -0.719 119.403 120.200 -0.131 0.000 2.265 108 E HA -0.122 4.229 4.350 0.002 0.000 0.196 108 E C 1.585 178.149 176.600 -0.060 0.000 0.996 108 E CA 0.958 57.316 56.400 -0.071 0.000 0.832 108 E CB -0.688 28.973 29.700 -0.064 0.000 0.756 108 E HN 0.470 nan 8.360 nan 0.000 0.491 109 I N -3.413 117.109 120.570 -0.080 0.000 4.050 109 I HA 0.310 4.481 4.170 0.002 0.000 0.327 109 I C -0.156 175.978 176.117 0.029 0.000 1.473 109 I CA -0.319 60.960 61.300 -0.035 0.000 1.124 109 I CB 0.388 38.355 38.000 -0.055 0.000 1.129 109 I HN -0.215 nan 8.210 nan 0.000 0.428 110 D N 2.112 122.498 120.400 -0.025 0.000 2.704 110 D HA -0.317 4.324 4.640 0.002 0.000 0.232 110 D C -0.975 175.491 176.300 0.276 0.000 1.183 110 D CA 1.164 55.235 54.000 0.119 0.000 0.647 110 D CB -1.048 39.873 40.800 0.202 0.000 1.013 110 D HN 0.661 nan 8.370 nan 0.000 0.415 111 Y N -0.513 119.757 120.300 -0.050 0.000 2.457 111 Y HA 0.496 5.046 4.550 0.001 0.000 0.343 111 Y C -2.384 173.588 175.900 0.121 0.000 0.994 111 Y CA -2.309 55.833 58.100 0.069 0.000 1.031 111 Y CB 2.028 40.493 38.460 0.009 0.000 1.246 111 Y HN -0.092 nan 8.280 nan 0.000 0.449 112 P HA 0.135 nan 4.420 nan 0.000 0.266 112 P C -0.662 176.548 177.300 -0.150 0.000 1.586 112 P CA 0.047 63.132 63.100 -0.025 0.000 1.088 112 P CB 0.660 32.428 31.700 0.113 0.000 1.584 116 V N 2.828 122.799 119.914 0.095 0.000 2.383 116 V HA 0.293 4.414 4.120 0.002 0.000 0.275 116 V C 0.768 176.871 176.094 0.016 0.000 1.036 116 V CA -0.361 61.894 62.300 -0.075 0.000 0.889 116 V CB 1.139 32.875 31.823 -0.145 0.000 0.985 116 V HN 0.906 nan 8.190 nan 0.000 0.459 117 K N 4.177 124.520 120.400 -0.095 0.000 2.044 117 K HA 0.041 4.362 4.320 0.002 0.000 0.204 117 K C 0.517 177.104 176.600 -0.022 0.000 1.049 117 K CA 1.183 57.475 56.287 0.009 0.000 0.945 117 K CB 0.278 32.748 32.500 -0.050 0.000 0.724 117 K HN 0.823 nan 8.250 nan 0.000 0.440 118 K N -2.228 118.101 120.400 -0.119 0.000 2.711 118 K HA 0.239 4.560 4.320 0.002 0.000 0.294 118 K C -1.369 175.113 176.600 -0.196 0.000 1.037 118 K CA -0.910 55.313 56.287 -0.107 0.000 0.858 118 K CB 0.490 32.947 32.500 -0.072 0.000 1.521 118 K HN -0.177 nan 8.250 nan 0.000 0.386 119 F N 0.699 120.690 119.950 0.068 0.000 2.523 119 F HA 0.502 5.030 4.527 0.002 0.000 0.329 119 F C 0.189 176.029 175.800 0.066 0.000 1.061 119 F CA -0.501 57.553 58.000 0.092 0.000 0.967 119 F CB 2.199 41.232 39.000 0.056 0.000 1.218 119 F HN 0.542 nan 8.300 nan 0.000 0.480 120 E N 0.000 120.373 120.200 0.289 0.000 2.725 120 E HA 0.000 4.351 4.350 0.002 0.000 0.291 120 E CA 0.000 56.495 56.400 0.158 0.000 0.976 120 E CB 0.000 29.774 29.700 0.123 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440