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 2he4_1_A DATA FIRST_RESID 145 DATA SEQUENCE SMLRPRLCHL RKGPQGYGFN LHSDKSRPGQ YIRSVDPGSP AARSGLRAQD DATA SEQUENCE RLIEVNGQNV EGLRHAEVVA SIKAREDEAR LLVVGPSTRL 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 145 S HA 0.000 nan 4.470 nan 0.000 0.327 145 S C 0.000 174.597 174.600 -0.005 0.000 1.055 145 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 145 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 146 M N 1.293 120.891 119.600 -0.004 0.000 2.249 146 M HA 0.631 5.110 4.480 -0.001 0.000 0.340 146 M C 1.235 177.533 176.300 -0.004 0.000 1.166 146 M CA 0.465 55.763 55.300 -0.003 0.000 1.115 146 M CB -1.684 30.915 32.600 -0.002 0.000 1.606 146 M HN 1.565 nan 8.290 nan 0.000 0.448 147 L N -0.204 121.017 121.223 -0.003 0.000 3.865 147 L HA -0.180 4.159 4.340 -0.001 0.000 0.408 147 L C 0.305 177.172 176.870 -0.005 0.000 1.209 147 L CA -0.021 54.817 54.840 -0.003 0.000 0.940 147 L CB -1.359 40.699 42.059 -0.001 0.000 1.971 147 L HN 0.968 nan 8.230 nan 0.000 0.899 148 R N 0.602 121.097 120.500 -0.007 0.000 2.349 148 R HA 0.516 4.855 4.340 -0.001 0.000 0.299 148 R C -1.805 174.486 176.300 -0.014 0.000 1.027 148 R CA -1.862 54.231 56.100 -0.010 0.000 0.958 148 R CB 0.026 30.319 30.300 -0.011 0.000 1.047 148 R HN -0.087 nan 8.270 nan 0.000 0.468 149 P HA 0.089 nan 4.420 nan 0.000 0.267 149 P C -0.377 176.908 177.300 -0.025 0.000 1.200 149 P CA -0.074 63.012 63.100 -0.023 0.000 0.772 149 P CB 0.579 32.263 31.700 -0.027 0.000 0.855 150 R N 2.007 122.489 120.500 -0.030 0.000 2.445 150 R HA 0.497 4.836 4.340 -0.001 0.000 0.308 150 R C -1.119 175.158 176.300 -0.038 0.000 0.961 150 R CA -0.943 55.139 56.100 -0.030 0.000 0.862 150 R CB 0.550 30.832 30.300 -0.029 0.000 1.144 150 R HN 0.301 nan 8.270 nan 0.000 0.447 151 L N 5.217 126.420 121.223 -0.032 0.000 2.281 151 L HA 0.367 4.706 4.340 -0.001 0.000 0.285 151 L C -1.301 175.555 176.870 -0.023 0.000 1.074 151 L CA -0.150 54.670 54.840 -0.034 0.000 0.817 151 L CB 0.922 42.962 42.059 -0.033 0.000 1.168 151 L HN 0.710 nan 8.230 nan 0.000 0.434 152 C N 4.897 124.176 119.300 -0.035 0.000 2.281 152 C HA 0.338 4.797 4.460 -0.001 0.000 0.323 152 C C -0.052 174.952 174.990 0.023 0.000 1.270 152 C CA -0.770 58.230 59.018 -0.030 0.000 1.559 152 C CB -0.050 27.632 27.740 -0.096 0.000 2.239 152 C HN 0.758 nan 8.230 nan 0.000 0.488 153 H N 3.753 122.787 119.070 -0.060 0.000 2.641 153 H HA 0.511 5.067 4.556 -0.001 0.000 0.295 153 H C -1.210 174.102 175.328 -0.026 0.000 1.070 153 H CA -0.732 55.290 56.048 -0.042 0.000 1.257 153 H CB 0.450 30.201 29.762 -0.019 0.000 1.393 153 H HN 0.526 nan 8.280 nan 0.000 0.464 154 L N 5.734 126.926 121.223 -0.051 0.000 2.289 154 L HA 0.356 4.695 4.340 -0.001 0.000 0.285 154 L C 0.364 177.228 176.870 -0.009 0.000 1.049 154 L CA -0.254 54.545 54.840 -0.068 0.000 0.804 154 L CB 1.354 43.333 42.059 -0.134 0.000 1.195 154 L HN 0.558 nan 8.230 nan 0.000 0.428 155 R N 2.719 123.208 120.500 -0.018 0.000 2.229 155 R HA 0.286 4.626 4.340 -0.001 0.000 0.332 155 R C -0.221 176.153 176.300 0.122 0.000 0.989 155 R CA -0.811 55.297 56.100 0.014 0.000 0.842 155 R CB 1.199 31.442 30.300 -0.095 0.000 1.119 155 R HN 0.479 nan 8.270 nan 0.000 0.456 156 K N 1.521 121.984 120.400 0.106 0.000 2.436 156 K HA 0.104 4.424 4.320 -0.001 0.000 0.275 156 K C 0.208 176.729 176.600 -0.133 0.000 0.999 156 K CA 0.105 56.272 56.287 -0.200 0.000 0.980 156 K CB 0.750 33.021 32.500 -0.382 0.000 0.919 156 K HN 0.741 nan 8.250 nan 0.000 0.484 157 G N 2.608 111.310 108.800 -0.162 0.000 2.705 157 G HA2 0.302 4.261 3.960 -0.001 0.000 0.299 157 G HA3 0.302 4.261 3.960 -0.001 0.000 0.299 157 G C -1.858 172.975 174.900 -0.111 0.000 1.315 157 G CA -1.058 43.986 45.100 -0.094 0.000 1.045 157 G HN 0.501 nan 8.290 nan 0.000 0.517 158 P HA -0.008 nan 4.420 nan 0.000 0.223 158 P C 0.584 177.842 177.300 -0.070 0.000 1.151 158 P CA 0.956 64.017 63.100 -0.064 0.000 0.787 158 P CB 0.422 32.097 31.700 -0.040 0.000 0.788 159 Q N -0.528 119.229 119.800 -0.070 0.000 2.175 159 Q HA 0.442 4.781 4.340 -0.001 0.000 0.225 159 Q C 0.941 176.883 176.000 -0.098 0.000 0.837 159 Q CA 0.349 56.112 55.803 -0.067 0.000 1.032 159 Q CB 0.377 29.092 28.738 -0.038 0.000 1.137 159 Q HN 0.238 nan 8.270 nan 0.000 0.483 160 G N -0.112 108.586 108.800 -0.170 0.000 2.481 160 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.230 160 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.230 160 G C -0.054 174.662 174.900 -0.307 0.000 1.210 160 G CA -0.098 44.824 45.100 -0.297 0.000 0.936 160 G HN 0.196 nan 8.290 nan 0.000 0.583 161 Y N 1.335 121.653 120.300 0.030 0.000 2.524 161 Y HA 0.419 4.968 4.550 -0.002 0.000 0.270 161 Y C 2.343 178.344 175.900 0.169 0.000 1.094 161 Y CA 1.320 59.499 58.100 0.132 0.000 1.276 161 Y CB 0.269 38.904 38.460 0.292 0.000 1.130 161 Y HN 2.084 nan 8.280 nan 0.000 0.536 162 G N 0.883 109.814 108.800 0.219 0.000 2.248 162 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.252 162 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.252 162 G C -0.307 174.762 174.900 0.281 0.000 1.085 162 G CA 0.222 45.427 45.100 0.175 0.000 0.845 162 G HN 0.426 nan 8.290 nan 0.000 0.494 163 F N -1.787 118.225 119.950 0.103 0.000 2.643 163 F HA 0.833 5.361 4.527 0.002 0.000 0.314 163 F C -0.812 175.042 175.800 0.090 0.000 1.096 163 F CA -2.130 55.921 58.000 0.084 0.000 0.953 163 F CB 1.406 40.448 39.000 0.070 0.000 1.345 163 F HN 0.042 nan 8.300 nan 0.000 0.468 164 N N 1.819 120.646 118.700 0.212 0.000 2.417 164 N HA 0.454 5.194 4.740 -0.001 0.000 0.274 164 N C -1.911 173.764 175.510 0.275 0.000 0.987 164 N CA -0.481 52.641 53.050 0.119 0.000 0.912 164 N CB 1.689 40.262 38.487 0.144 0.000 1.177 164 N HN 0.849 nan 8.380 nan 0.000 0.490 165 L N 3.915 125.257 121.223 0.199 0.000 2.289 165 L HA 0.451 4.790 4.340 -0.001 0.000 0.285 165 L C -0.872 176.203 176.870 0.342 0.000 1.049 165 L CA -0.245 54.788 54.840 0.321 0.000 0.804 165 L CB 0.571 42.777 42.059 0.245 0.000 1.195 165 L HN 0.597 nan 8.230 nan 0.000 0.428 166 H N 2.650 121.887 119.070 0.279 0.000 2.679 166 H HA 0.471 5.026 4.556 -0.001 0.000 0.360 166 H C -0.872 174.593 175.328 0.228 0.000 1.105 166 H CA -0.545 55.615 56.048 0.187 0.000 1.196 166 H CB 1.994 31.835 29.762 0.131 0.000 1.636 166 H HN 0.670 nan 8.280 nan 0.000 0.531 167 S N 2.228 118.083 115.700 0.257 0.000 2.592 167 S HA 0.073 4.542 4.470 -0.001 0.000 0.271 167 S C -0.064 174.737 174.600 0.335 0.000 1.326 167 S CA -0.397 57.974 58.200 0.285 0.000 1.024 167 S CB 0.903 64.165 63.200 0.103 0.000 0.921 167 S HN 0.630 nan 8.310 nan 0.000 0.527 168 D N -0.128 120.404 120.400 0.220 0.000 2.198 168 D HA 0.315 4.954 4.640 -0.001 0.000 0.247 168 D C 0.457 176.785 176.300 0.046 0.000 1.010 168 D CA -0.586 53.444 54.000 0.050 0.000 0.880 168 D CB 0.737 41.459 40.800 -0.131 0.000 1.209 168 D HN 0.083 nan 8.370 nan 0.000 0.451 169 K N 0.791 121.194 120.400 0.005 0.000 2.487 169 K HA 0.058 4.377 4.320 -0.001 0.000 0.192 169 K C 0.827 177.429 176.600 0.003 0.000 1.027 169 K CA 0.349 56.642 56.287 0.011 0.000 1.054 169 K CB 0.171 32.671 32.500 0.001 0.000 0.824 169 K HN 0.490 nan 8.250 nan 0.000 0.510 170 S N -1.994 113.701 115.700 -0.009 0.000 2.653 170 S HA 0.149 4.618 4.470 -0.001 0.000 0.259 170 S C 0.594 175.198 174.600 0.007 0.000 1.076 170 S CA -0.657 57.538 58.200 -0.009 0.000 1.051 170 S CB 0.690 63.872 63.200 -0.031 0.000 0.994 170 S HN -0.085 nan 8.310 nan 0.000 0.552 171 R N 2.375 122.888 120.500 0.021 0.000 2.686 171 R HA 0.773 5.113 4.340 -0.001 0.000 0.286 171 R C -3.288 173.097 176.300 0.142 0.000 0.969 171 R CA -1.633 54.510 56.100 0.072 0.000 0.898 171 R CB 0.733 31.072 30.300 0.065 0.000 1.183 171 R HN 0.416 nan 8.270 nan 0.000 0.456 172 P HA 0.553 nan 4.420 nan 0.000 0.274 172 P C 0.252 177.675 177.300 0.206 0.000 1.231 172 P CA 0.290 63.475 63.100 0.141 0.000 0.790 172 P CB 0.893 32.642 31.700 0.083 0.000 0.951 173 G N 0.569 109.462 108.800 0.155 0.000 2.392 173 G HA2 0.082 4.041 3.960 -0.001 0.000 0.677 173 G HA3 0.082 4.041 3.960 -0.001 0.000 0.677 173 G C -1.817 173.095 174.900 0.020 0.000 1.334 173 G CA -0.805 44.292 45.100 -0.005 0.000 0.961 173 G HN 0.518 nan 8.290 nan 0.000 0.616 174 Q N -0.498 119.188 119.800 -0.190 0.000 2.312 174 Q HA 0.709 5.048 4.340 -0.001 0.000 0.263 174 Q C -1.182 174.639 176.000 -0.299 0.000 0.995 174 Q CA -0.351 55.437 55.803 -0.026 0.000 0.853 174 Q CB 2.025 30.790 28.738 0.045 0.000 1.300 174 Q HN 0.574 nan 8.270 nan 0.000 0.448 175 Y N 0.317 120.703 120.300 0.143 0.000 2.545 175 Y HA 0.404 4.953 4.550 -0.002 0.000 0.348 175 Y C 0.140 176.133 175.900 0.155 0.000 1.002 175 Y CA -1.224 56.944 58.100 0.113 0.000 1.039 175 Y CB 1.495 40.006 38.460 0.085 0.000 1.271 175 Y HN 0.377 nan 8.280 nan 0.000 0.467 176 I N 2.846 123.567 120.570 0.252 0.000 2.347 176 I HA 0.161 4.330 4.170 -0.001 0.000 0.294 176 I C 1.236 177.482 176.117 0.215 0.000 1.090 176 I CA 0.273 61.707 61.300 0.224 0.000 1.314 176 I CB 0.733 38.782 38.000 0.081 0.000 1.423 176 I HN 0.785 nan 8.210 nan 0.000 0.503 177 R N 4.570 125.216 120.500 0.245 0.000 2.093 177 R HA -0.018 4.321 4.340 -0.001 0.000 0.224 177 R C 0.391 176.766 176.300 0.125 0.000 1.101 177 R CA 0.990 57.185 56.100 0.159 0.000 0.979 177 R CB 0.438 30.848 30.300 0.183 0.000 0.877 177 R HN 0.802 nan 8.270 nan 0.000 0.441 178 S N -1.808 113.989 115.700 0.162 0.000 2.588 178 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 178 S C -1.170 173.533 174.600 0.171 0.000 1.157 178 S CA -1.074 57.205 58.200 0.130 0.000 0.824 178 S CB 2.451 65.714 63.200 0.105 0.000 1.126 178 S HN -0.123 nan 8.310 nan 0.000 0.464 179 V N 2.043 122.035 119.914 0.130 0.000 2.525 179 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 179 V C -1.198 174.960 176.094 0.107 0.000 1.034 179 V CA -0.728 61.656 62.300 0.139 0.000 0.863 179 V CB 1.681 33.555 31.823 0.084 0.000 0.999 179 V HN 0.963 nan 8.190 nan 0.000 0.423 180 D N 6.054 126.525 120.400 0.117 0.000 2.424 180 D HA 0.245 4.884 4.640 -0.001 0.000 0.244 180 D C -2.377 173.962 176.300 0.065 0.000 1.134 180 D CA -1.152 52.896 54.000 0.081 0.000 0.881 180 D CB 0.973 41.820 40.800 0.077 0.000 1.191 180 D HN 0.275 nan 8.370 nan 0.000 0.445 181 P HA 0.131 nan 4.420 nan 0.000 0.265 181 P C 0.818 178.139 177.300 0.036 0.000 1.193 181 P CA 0.273 63.395 63.100 0.037 0.000 0.765 181 P CB 0.619 32.336 31.700 0.029 0.000 0.823 182 G N 1.657 110.476 108.800 0.032 0.000 2.168 182 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.257 182 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.257 182 G C 0.350 175.271 174.900 0.036 0.000 0.997 182 G CA 0.407 45.524 45.100 0.028 0.000 0.708 182 G HN 0.766 nan 8.290 nan 0.000 0.520 183 S N -0.841 114.890 115.700 0.052 0.000 2.669 183 S HA 0.695 5.165 4.470 -0.001 0.000 0.270 183 S C -0.809 173.837 174.600 0.076 0.000 1.225 183 S CA -0.820 57.423 58.200 0.072 0.000 0.991 183 S CB 2.236 65.500 63.200 0.107 0.000 0.987 183 S HN -0.053 nan 8.310 nan 0.000 0.552 184 P HA -0.075 nan 4.420 nan 0.000 0.216 184 P C 1.597 178.965 177.300 0.113 0.000 1.150 184 P CA 1.963 65.131 63.100 0.113 0.000 0.843 184 P CB -0.275 31.537 31.700 0.185 0.000 0.787 185 A N 0.104 123.023 122.820 0.165 0.000 1.883 185 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 185 A C 2.353 179.945 177.584 0.014 0.000 1.186 185 A CA 2.389 54.473 52.037 0.078 0.000 0.624 185 A CB -1.674 17.427 19.000 0.168 0.000 0.822 185 A HN 0.199 nan 8.150 nan 0.000 0.444 186 A N -0.400 122.446 122.820 0.043 0.000 1.908 186 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 186 A C 2.242 179.830 177.584 0.007 0.000 1.181 186 A CA 1.639 53.688 52.037 0.021 0.000 0.627 186 A CB -0.507 18.512 19.000 0.032 0.000 0.818 186 A HN 0.548 nan 8.150 nan 0.000 0.445 187 R N 0.095 120.602 120.500 0.013 0.000 2.148 187 R HA -0.093 4.246 4.340 -0.001 0.000 0.227 187 R C 2.393 178.688 176.300 -0.009 0.000 1.103 187 R CA 1.409 57.511 56.100 0.003 0.000 0.983 187 R CB -0.308 29.995 30.300 0.004 0.000 0.874 187 R HN 0.734 nan 8.270 nan 0.000 0.451 188 S N -1.062 114.627 115.700 -0.019 0.000 2.522 188 S HA 0.038 4.508 4.470 -0.001 0.000 0.227 188 S C 1.443 176.024 174.600 -0.032 0.000 0.986 188 S CA 0.748 58.930 58.200 -0.030 0.000 0.929 188 S CB 0.515 63.682 63.200 -0.056 0.000 0.769 188 S HN 0.489 nan 8.310 nan 0.000 0.529 189 G N 0.102 108.883 108.800 -0.033 0.000 2.179 189 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 189 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 189 G C -0.180 174.688 174.900 -0.054 0.000 0.990 189 G CA -0.003 45.077 45.100 -0.034 0.000 0.646 189 G HN 0.559 nan 8.290 nan 0.000 0.517 190 L N 1.337 122.509 121.223 -0.086 0.000 2.461 190 L HA 0.708 5.047 4.340 -0.001 0.000 0.272 190 L C 0.525 177.355 176.870 -0.067 0.000 1.197 190 L CA 0.065 54.833 54.840 -0.120 0.000 0.836 190 L CB 0.466 42.382 42.059 -0.238 0.000 1.105 190 L HN 0.236 nan 8.230 nan 0.000 0.477 191 R N 3.217 123.686 120.500 -0.052 0.000 2.725 191 R HA 0.596 4.935 4.340 -0.001 0.000 0.277 191 R C -0.902 175.403 176.300 0.008 0.000 0.987 191 R CA -0.783 55.310 56.100 -0.013 0.000 0.901 191 R CB 1.387 31.683 30.300 -0.006 0.000 1.207 191 R HN 0.755 nan 8.270 nan 0.000 0.463 192 A N 1.661 124.500 122.820 0.031 0.000 2.565 192 A HA 0.051 4.370 4.320 -0.001 0.000 0.237 192 A C 0.470 178.085 177.584 0.051 0.000 1.053 192 A CA 0.705 52.773 52.037 0.051 0.000 0.755 192 A CB -0.003 19.024 19.000 0.045 0.000 0.980 192 A HN 0.819 nan 8.150 nan 0.000 0.506 193 Q N -0.732 119.116 119.800 0.080 0.000 2.360 193 Q HA -0.162 4.178 4.340 -0.001 0.000 0.192 193 Q C -0.599 175.489 176.000 0.147 0.000 0.615 193 Q CA 1.171 57.033 55.803 0.099 0.000 1.355 193 Q CB -1.512 27.253 28.738 0.045 0.000 1.324 193 Q HN 0.938 nan 8.270 nan 0.000 0.885 194 D N 0.991 121.450 120.400 0.098 0.000 2.443 194 D HA 0.127 4.766 4.640 -0.001 0.000 0.239 194 D C 0.343 176.690 176.300 0.079 0.000 1.136 194 D CA 0.370 54.407 54.000 0.062 0.000 0.879 194 D CB 0.466 41.258 40.800 -0.013 0.000 1.195 194 D HN 0.129 nan 8.370 nan 0.000 0.443 195 R N 1.906 122.399 120.500 -0.012 0.000 2.393 195 R HA 0.371 4.710 4.340 -0.001 0.000 0.310 195 R C -1.006 175.173 176.300 -0.202 0.000 0.968 195 R CA -0.868 55.082 56.100 -0.249 0.000 0.867 195 R CB 0.717 30.857 30.300 -0.266 0.000 1.124 195 R HN 0.216 nan 8.270 nan 0.000 0.450 196 L N 6.215 127.293 121.223 -0.241 0.000 2.290 196 L HA 0.194 4.533 4.340 -0.001 0.000 0.284 196 L C 0.270 177.059 176.870 -0.135 0.000 1.078 196 L CA 0.174 54.923 54.840 -0.152 0.000 0.815 196 L CB 1.187 43.178 42.059 -0.113 0.000 1.162 196 L HN 0.781 nan 8.230 nan 0.000 0.435 197 I N 2.355 122.867 120.570 -0.097 0.000 3.194 197 I HA 0.248 4.417 4.170 -0.001 0.000 0.271 197 I C 0.495 176.578 176.117 -0.058 0.000 1.150 197 I CA 0.598 61.853 61.300 -0.075 0.000 1.440 197 I CB -0.438 37.526 38.000 -0.060 0.000 1.276 197 I HN 0.570 nan 8.210 nan 0.000 0.457 198 E N 0.364 120.530 120.200 -0.056 0.000 2.343 198 E HA 0.588 4.937 4.350 -0.001 0.000 0.270 198 E C -1.327 175.243 176.600 -0.049 0.000 0.895 198 E CA -0.515 55.857 56.400 -0.046 0.000 0.767 198 E CB 3.494 33.169 29.700 -0.041 0.000 1.248 198 E HN -0.236 nan 8.360 nan 0.000 0.440 199 V N 3.025 122.916 119.914 -0.039 0.000 2.444 199 V HA 0.184 4.303 4.120 -0.001 0.000 0.294 199 V C -0.195 175.883 176.094 -0.027 0.000 1.022 199 V CA -0.970 61.309 62.300 -0.035 0.000 0.850 199 V CB 1.281 33.088 31.823 -0.026 0.000 0.992 199 V HN 0.740 nan 8.190 nan 0.000 0.426 200 N N 4.056 122.740 118.700 -0.028 0.000 2.716 200 N HA -0.224 4.516 4.740 -0.001 0.000 0.250 200 N C 1.187 176.681 175.510 -0.026 0.000 1.033 200 N CA 1.595 54.632 53.050 -0.023 0.000 0.727 200 N CB -1.050 37.433 38.487 -0.008 0.000 0.950 200 N HN 1.562 nan 8.380 nan 0.000 0.541 201 G N -1.829 106.952 108.800 -0.032 0.000 2.176 201 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 201 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 201 G C -0.291 174.594 174.900 -0.025 0.000 0.979 201 G CA 0.365 45.448 45.100 -0.030 0.000 0.641 201 G HN 0.420 nan 8.290 nan 0.000 0.530 202 Q N 0.644 120.429 119.800 -0.024 0.000 2.322 202 Q HA 0.322 4.661 4.340 -0.001 0.000 0.265 202 Q C -0.146 175.840 176.000 -0.024 0.000 0.985 202 Q CA -0.782 55.009 55.803 -0.020 0.000 0.849 202 Q CB 1.381 30.109 28.738 -0.016 0.000 1.274 202 Q HN 0.382 nan 8.270 nan 0.000 0.449 203 N N 1.828 120.515 118.700 -0.022 0.000 2.447 203 N HA -0.002 4.737 4.740 -0.001 0.000 0.263 203 N C 0.496 175.992 175.510 -0.023 0.000 1.226 203 N CA 0.246 53.281 53.050 -0.025 0.000 0.906 203 N CB 0.935 39.409 38.487 -0.021 0.000 1.060 203 N HN 0.444 nan 8.380 nan 0.000 0.468 204 V N 0.727 120.623 119.914 -0.029 0.000 3.427 204 V HA 0.244 4.363 4.120 -0.001 0.000 0.305 204 V C 1.317 177.396 176.094 -0.026 0.000 1.412 204 V CA 0.038 62.322 62.300 -0.027 0.000 1.086 204 V CB -0.220 31.584 31.823 -0.031 0.000 0.964 204 V HN 0.547 nan 8.190 nan 0.000 0.439 205 E N 2.200 122.383 120.200 -0.027 0.000 2.268 205 E HA -0.025 4.324 4.350 -0.001 0.000 0.195 205 E C 2.078 178.673 176.600 -0.008 0.000 0.995 205 E CA 1.223 57.608 56.400 -0.026 0.000 0.836 205 E CB -0.113 29.570 29.700 -0.027 0.000 0.763 205 E HN 0.739 nan 8.360 nan 0.000 0.491 206 G N 0.522 109.319 108.800 -0.005 0.000 2.920 206 G HA2 0.068 4.027 3.960 -0.001 0.000 0.208 206 G HA3 0.068 4.027 3.960 -0.001 0.000 0.208 206 G C 0.567 175.472 174.900 0.009 0.000 1.159 206 G CA -0.138 44.964 45.100 0.004 0.000 0.784 206 G HN -0.016 nan 8.290 nan 0.000 0.535 207 L N 0.335 121.562 121.223 0.007 0.000 2.399 207 L HA 0.464 4.803 4.340 -0.001 0.000 0.265 207 L C 0.580 177.466 176.870 0.026 0.000 1.089 207 L CA -1.044 53.802 54.840 0.010 0.000 0.802 207 L CB 1.234 43.292 42.059 -0.002 0.000 1.180 207 L HN 0.022 nan 8.230 nan 0.000 0.454 208 R N -0.370 120.149 120.500 0.032 0.000 2.679 208 R HA 0.029 4.368 4.340 -0.001 0.000 0.269 208 R C 0.940 177.283 176.300 0.072 0.000 1.076 208 R CA -0.387 55.749 56.100 0.059 0.000 1.160 208 R CB 0.473 30.804 30.300 0.053 0.000 1.054 208 R HN 0.518 nan 8.270 nan 0.000 0.507 209 H N 1.909 120.988 119.070 0.015 0.000 2.292 209 H HA -0.258 4.297 4.556 -0.002 0.000 0.292 209 H C 1.778 177.109 175.328 0.005 0.000 1.100 209 H CA 2.717 58.772 56.048 0.012 0.000 1.238 209 H CB -0.005 29.760 29.762 0.004 0.000 1.355 209 H HN 0.752 nan 8.280 nan 0.000 0.484 210 A N 0.387 123.218 122.820 0.017 0.000 1.933 210 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 210 A C 2.254 179.794 177.584 -0.073 0.000 1.175 210 A CA 1.861 53.871 52.037 -0.044 0.000 0.628 210 A CB -0.441 18.575 19.000 0.025 0.000 0.814 210 A HN 0.733 nan 8.150 nan 0.000 0.444 211 E N -0.432 119.743 120.200 -0.042 0.000 2.107 211 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 211 E C 1.928 178.495 176.600 -0.054 0.000 0.982 211 E CA 1.110 57.490 56.400 -0.034 0.000 0.809 211 E CB -0.219 29.474 29.700 -0.013 0.000 0.756 211 E HN 0.415 nan 8.360 nan 0.000 0.459 212 V N 1.003 120.869 119.914 -0.081 0.000 2.358 212 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 212 V C 2.338 178.370 176.094 -0.104 0.000 1.047 212 V CA 1.161 63.411 62.300 -0.082 0.000 1.035 212 V CB -0.338 31.438 31.823 -0.079 0.000 0.658 212 V HN 0.125 nan 8.190 nan 0.000 0.452 213 V N 0.521 120.320 119.914 -0.192 0.000 2.287 213 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 213 V C 2.749 178.802 176.094 -0.069 0.000 1.053 213 V CA 2.221 64.424 62.300 -0.162 0.000 1.027 213 V CB -1.166 30.515 31.823 -0.236 0.000 0.646 213 V HN 0.568 nan 8.190 nan 0.000 0.447 214 A N 0.602 123.387 122.820 -0.058 0.000 1.902 214 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 214 A C 2.573 180.153 177.584 -0.007 0.000 1.181 214 A CA 2.457 54.480 52.037 -0.024 0.000 0.623 214 A CB -0.837 18.151 19.000 -0.021 0.000 0.818 214 A HN 0.709 nan 8.150 nan 0.000 0.443 215 S N 0.162 115.854 115.700 -0.014 0.000 2.368 215 S HA -0.146 4.323 4.470 -0.001 0.000 0.225 215 S C 1.873 176.481 174.600 0.014 0.000 1.030 215 S CA 1.514 59.712 58.200 -0.003 0.000 0.999 215 S CB -0.790 62.403 63.200 -0.012 0.000 0.844 215 S HN 0.476 nan 8.310 nan 0.000 0.459 216 I N 1.529 122.110 120.570 0.019 0.000 2.286 216 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 216 I C 2.254 178.438 176.117 0.111 0.000 1.115 216 I CA 1.268 62.599 61.300 0.051 0.000 1.392 216 I CB -0.247 37.796 38.000 0.072 0.000 1.065 216 I HN 0.268 nan 8.210 nan 0.000 0.418 217 K N 0.888 121.340 120.400 0.087 0.000 2.505 217 K HA 0.150 4.469 4.320 -0.001 0.000 0.192 217 K C 1.906 178.550 176.600 0.074 0.000 1.025 217 K CA 0.438 56.785 56.287 0.101 0.000 1.086 217 K CB 0.127 32.656 32.500 0.049 0.000 0.840 217 K HN 0.260 nan 8.250 nan 0.000 0.514 218 A N 1.606 124.463 122.820 0.062 0.000 1.930 218 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 218 A C 0.986 178.600 177.584 0.050 0.000 1.175 218 A CA 0.900 52.962 52.037 0.043 0.000 0.627 218 A CB 0.003 19.021 19.000 0.030 0.000 0.815 218 A HN 0.186 nan 8.150 nan 0.000 0.443 219 R N -0.838 119.707 120.500 0.074 0.000 2.428 219 R HA 0.330 4.669 4.340 -0.001 0.000 0.294 219 R C 0.638 176.988 176.300 0.084 0.000 1.000 219 R CA -0.242 55.902 56.100 0.074 0.000 0.960 219 R CB 1.003 31.354 30.300 0.085 0.000 1.076 219 R HN 0.336 nan 8.270 nan 0.000 0.475 220 E N 1.486 121.720 120.200 0.056 0.000 2.072 220 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 220 E C 0.437 177.063 176.600 0.043 0.000 0.985 220 E CA 1.787 58.208 56.400 0.036 0.000 0.801 220 E CB 0.197 29.908 29.700 0.018 0.000 0.750 220 E HN 0.529 nan 8.360 nan 0.000 0.452 221 D N -0.171 120.272 120.400 0.071 0.000 2.301 221 D HA 0.062 4.701 4.640 -0.001 0.000 0.206 221 D C 0.189 176.573 176.300 0.140 0.000 0.979 221 D CA 0.727 54.772 54.000 0.074 0.000 0.874 221 D CB 0.243 41.087 40.800 0.074 0.000 0.968 221 D HN 0.515 nan 8.370 nan 0.000 0.510 222 E N -0.945 119.388 120.200 0.222 0.000 2.416 222 E HA 0.674 5.023 4.350 -0.001 0.000 0.280 222 E C -1.704 175.056 176.600 0.266 0.000 1.055 222 E CA -1.238 55.335 56.400 0.288 0.000 0.825 222 E CB 1.781 31.645 29.700 0.273 0.000 1.312 222 E HN -0.108 nan 8.360 nan 0.000 0.452 223 A N 1.308 124.213 122.820 0.143 0.000 2.488 223 A HA 0.689 5.008 4.320 -0.001 0.000 0.298 223 A C -1.193 176.403 177.584 0.020 0.000 1.044 223 A CA -0.807 51.230 52.037 -0.000 0.000 0.693 223 A CB 1.738 20.609 19.000 -0.216 0.000 1.272 223 A HN 0.498 nan 8.150 nan 0.000 0.402 224 R N 1.737 122.243 120.500 0.010 0.000 2.288 224 R HA 0.547 4.887 4.340 -0.001 0.000 0.326 224 R C -1.371 174.897 176.300 -0.054 0.000 0.959 224 R CA -0.330 55.766 56.100 -0.007 0.000 0.834 224 R CB 1.125 31.399 30.300 -0.043 0.000 1.157 224 R HN 0.647 nan 8.270 nan 0.000 0.470 225 L N 4.815 125.989 121.223 -0.082 0.000 2.305 225 L HA 0.425 4.765 4.340 -0.001 0.000 0.284 225 L C -0.665 176.151 176.870 -0.090 0.000 1.013 225 L CA -1.073 53.703 54.840 -0.106 0.000 0.819 225 L CB 1.536 43.489 42.059 -0.178 0.000 1.227 225 L HN 0.307 nan 8.230 nan 0.000 0.417 226 L N 5.830 127.007 121.223 -0.076 0.000 2.264 226 L HA 0.602 4.942 4.340 -0.001 0.000 0.289 226 L C -0.209 176.617 176.870 -0.074 0.000 1.044 226 L CA -0.138 54.663 54.840 -0.066 0.000 0.807 226 L CB 1.443 43.470 42.059 -0.053 0.000 1.192 226 L HN 0.423 nan 8.230 nan 0.000 0.425 227 V N 3.831 123.702 119.914 -0.071 0.000 3.040 227 V HA 0.928 5.048 4.120 -0.001 0.000 0.312 227 V C -0.690 175.373 176.094 -0.051 0.000 1.115 227 V CA -0.540 61.716 62.300 -0.074 0.000 0.998 227 V CB 1.829 33.598 31.823 -0.090 0.000 1.042 227 V HN 0.685 nan 8.190 nan 0.000 0.433 228 V N -0.455 119.433 119.914 -0.043 0.000 3.001 228 V HA 1.030 5.150 4.120 -0.001 0.000 0.314 228 V C 0.602 176.695 176.094 -0.000 0.000 1.099 228 V CA 0.086 62.374 62.300 -0.020 0.000 0.989 228 V CB 1.173 32.987 31.823 -0.014 0.000 1.040 228 V HN 1.486 nan 8.190 nan 0.000 0.434 229 G N 1.281 110.087 108.800 0.009 0.000 2.621 229 G HA2 0.592 4.551 3.960 -0.001 0.000 0.271 229 G HA3 0.592 4.551 3.960 -0.001 0.000 0.271 229 G C -2.453 172.476 174.900 0.047 0.000 1.236 229 G CA -1.193 43.922 45.100 0.025 0.000 0.958 229 G HN 0.785 nan 8.290 nan 0.000 0.512 230 P HA 0.226 nan 4.420 nan 0.000 0.269 230 P C -0.358 176.970 177.300 0.047 0.000 1.209 230 P CA -0.140 63.000 63.100 0.067 0.000 0.776 230 P CB 1.212 32.937 31.700 0.042 0.000 0.876 231 S N 0.094 115.826 115.700 0.054 0.000 2.556 231 S HA 0.754 5.223 4.470 -0.001 0.000 0.271 231 S C -0.966 173.653 174.600 0.030 0.000 1.135 231 S CA -0.617 57.605 58.200 0.036 0.000 0.858 231 S CB 1.554 64.776 63.200 0.037 0.000 1.114 231 S HN 0.347 nan 8.310 nan 0.000 0.468 232 T N 1.798 116.363 114.554 0.018 0.000 2.952 232 T HA 0.495 4.844 4.350 -0.001 0.000 0.305 232 T C -0.868 173.838 174.700 0.010 0.000 1.064 232 T CA -0.819 61.288 62.100 0.011 0.000 1.008 232 T CB 1.247 70.116 68.868 0.001 0.000 1.078 232 T HN 0.682 nan 8.240 nan 0.000 0.459 233 R N 2.392 122.898 120.500 0.010 0.000 2.298 233 R HA 0.632 4.971 4.340 -0.001 0.000 0.310 233 R C -0.431 175.872 176.300 0.004 0.000 1.068 233 R CA -0.402 55.703 56.100 0.008 0.000 0.957 233 R CB 0.507 30.813 30.300 0.010 0.000 1.003 233 R HN 0.444 nan 8.270 nan 0.000 0.454 234 L N 0.000 121.225 121.223 0.003 0.000 2.949 234 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.841 54.840 0.001 0.000 0.813 234 L CB 0.000 42.059 42.059 0.001 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502