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 3jxo_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQGMXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXIPL DATA SEQUENCE EQGIEFLSVN VEEDSPVVGK KLKDLPLPRD SIIAAIVRGG VLVVPRGDTE DATA SEQUENCE ILSGDKLYVI VSAEAKETVE ETLL 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.615 175.510 0.175 0.000 1.280 -7 N CA 0.000 53.127 53.050 0.129 0.000 0.885 -7 N CB 0.000 38.574 38.487 0.145 0.000 1.341 -6 L N 1.789 123.080 121.223 0.113 0.000 2.375 -6 L HA 0.861 5.199 4.340 -0.002 0.000 0.271 -6 L C 0.050 177.015 176.870 0.158 0.000 1.107 -6 L CA -0.903 53.956 54.840 0.033 0.000 0.806 -6 L CB 0.982 43.038 42.059 -0.006 0.000 1.146 -6 L HN 0.849 nan 8.230 nan 0.000 0.447 -5 Y N 0.304 120.658 120.300 0.090 0.000 2.609 -5 Y HA 0.460 5.009 4.550 -0.003 0.000 0.336 -5 Y C -0.957 175.057 175.900 0.191 0.000 1.129 -5 Y CA -1.655 56.537 58.100 0.153 0.000 1.040 -5 Y CB 0.903 39.455 38.460 0.152 0.000 1.310 -5 Y HN 0.338 nan 8.280 nan 0.000 0.460 -4 F N 2.898 123.039 119.950 0.318 0.000 2.495 -4 F HA 0.421 4.947 4.527 -0.002 0.000 0.365 -4 F C -0.070 175.926 175.800 0.327 0.000 1.090 -4 F CA 0.501 58.666 58.000 0.275 0.000 1.235 -4 F CB 0.655 39.870 39.000 0.359 0.000 1.119 -4 F HN 0.705 nan 8.300 nan 0.000 0.562 -3 Q N 5.083 124.804 119.800 -0.131 0.000 2.281 -3 Q HA 0.545 4.884 4.340 -0.002 0.000 0.263 -3 Q C -0.504 175.328 176.000 -0.280 0.000 0.989 -3 Q CA -0.067 55.736 55.803 -0.000 0.000 0.852 -3 Q CB 1.826 30.648 28.738 0.141 0.000 1.337 -3 Q HN 1.104 nan 8.270 nan 0.000 0.418 -2 G N 2.344 111.077 108.800 -0.112 0.000 2.250 -2 G HA2 0.046 4.005 3.960 -0.002 0.000 0.189 -2 G HA3 0.046 4.005 3.960 -0.002 0.000 0.189 -2 G C -0.995 173.937 174.900 0.053 0.000 1.298 -2 G CA -0.079 44.960 45.100 -0.101 0.000 1.246 -2 G HN 0.846 nan 8.290 nan 0.000 0.513 141 P HA 0.379 nan 4.420 nan 0.000 0.275 141 P C -0.016 177.344 177.300 0.101 0.000 1.227 141 P CA -0.304 62.863 63.100 0.112 0.000 0.781 141 P CB 1.064 32.808 31.700 0.074 0.000 0.906 142 L N 0.249 121.522 121.223 0.084 0.000 2.362 142 L HA 0.249 4.587 4.340 -0.002 0.000 0.204 142 L C 0.964 177.849 176.870 0.026 0.000 1.060 142 L CA 0.797 55.662 54.840 0.041 0.000 0.827 142 L CB -0.021 42.056 42.059 0.030 0.000 1.027 142 L HN 0.362 nan 8.230 nan 0.000 0.474 143 E N -0.497 119.723 120.200 0.033 0.000 2.458 143 E HA 0.158 4.507 4.350 -0.002 0.000 0.278 143 E C -1.336 175.280 176.600 0.027 0.000 1.004 143 E CA -0.666 55.748 56.400 0.023 0.000 0.823 143 E CB 1.304 31.015 29.700 0.018 0.000 1.396 143 E HN -0.040 nan 8.360 nan 0.000 0.463 144 Q N 0.131 119.943 119.800 0.021 0.000 2.239 144 Q HA 0.228 4.567 4.340 -0.002 0.000 0.286 144 Q C 0.644 176.658 176.000 0.024 0.000 1.102 144 Q CA 1.409 57.224 55.803 0.021 0.000 0.936 144 Q CB -0.260 28.488 28.738 0.016 0.000 1.127 144 Q HN 0.805 nan 8.270 nan 0.000 0.380 145 G N 4.018 112.835 108.800 0.027 0.000 2.159 145 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.256 145 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.256 145 G C -0.042 174.879 174.900 0.035 0.000 0.977 145 G CA 0.219 45.336 45.100 0.028 0.000 0.652 145 G HN 0.616 nan 8.290 nan 0.000 0.531 146 I N 0.100 120.696 120.570 0.043 0.000 2.499 146 I HA 0.619 4.787 4.170 -0.002 0.000 0.288 146 I C -0.330 175.835 176.117 0.081 0.000 1.048 146 I CA -0.942 60.392 61.300 0.056 0.000 1.062 146 I CB 2.099 40.128 38.000 0.049 0.000 1.238 146 I HN 0.084 nan 8.210 nan 0.000 0.426 147 E N 4.694 124.956 120.200 0.102 0.000 2.277 147 E HA 0.555 4.903 4.350 -0.002 0.000 0.266 147 E C -1.843 174.889 176.600 0.220 0.000 0.901 147 E CA -0.561 55.925 56.400 0.145 0.000 0.782 147 E CB 2.165 31.930 29.700 0.109 0.000 1.228 147 E HN 0.354 nan 8.360 nan 0.000 0.424 148 F N 5.077 125.079 119.950 0.087 0.000 2.467 148 F HA 0.616 5.142 4.527 -0.001 0.000 0.336 148 F C -1.721 174.184 175.800 0.176 0.000 1.123 148 F CA -0.811 57.242 58.000 0.089 0.000 0.964 148 F CB 0.682 39.709 39.000 0.045 0.000 1.136 148 F HN 0.421 nan 8.300 nan 0.000 0.447 149 L N 3.049 124.066 121.223 -0.344 0.000 2.415 149 L HA 0.848 5.187 4.340 -0.002 0.000 0.256 149 L C -0.945 175.742 176.870 -0.305 0.000 1.010 149 L CA -0.851 53.888 54.840 -0.169 0.000 0.826 149 L CB 1.736 43.781 42.059 -0.023 0.000 1.405 149 L HN 0.505 nan 8.230 nan 0.000 0.410 150 S N 0.360 116.004 115.700 -0.093 0.000 2.549 150 S HA 0.934 5.403 4.470 -0.002 0.000 0.297 150 S C -0.592 173.906 174.600 -0.170 0.000 1.115 150 S CA -0.661 57.385 58.200 -0.257 0.000 1.059 150 S CB 1.825 64.928 63.200 -0.161 0.000 1.046 150 S HN 0.696 nan 8.310 nan 0.000 0.506 151 V N 2.396 122.175 119.914 -0.226 0.000 2.638 151 V HA 0.441 4.559 4.120 -0.002 0.000 0.306 151 V C -0.948 175.057 176.094 -0.149 0.000 1.052 151 V CA -0.882 61.333 62.300 -0.141 0.000 0.885 151 V CB 1.806 33.562 31.823 -0.111 0.000 0.999 151 V HN 0.962 nan 8.190 nan 0.000 0.424 152 N N 2.433 121.072 118.700 -0.103 0.000 2.422 152 N HA 0.475 5.214 4.740 -0.002 0.000 0.266 152 N C -0.594 174.875 175.510 -0.069 0.000 1.007 152 N CA -0.281 52.714 53.050 -0.092 0.000 0.941 152 N CB 1.808 40.250 38.487 -0.074 0.000 1.115 152 N HN 0.469 nan 8.380 nan 0.000 0.492 153 V N 3.149 123.023 119.914 -0.067 0.000 2.427 153 V HA 0.137 4.255 4.120 -0.002 0.000 0.268 153 V C 0.426 176.496 176.094 -0.041 0.000 1.046 153 V CA -0.234 62.036 62.300 -0.050 0.000 0.970 153 V CB 0.242 32.037 31.823 -0.046 0.000 1.001 153 V HN 0.566 nan 8.190 nan 0.000 0.476 154 E N 3.372 123.553 120.200 -0.033 0.000 2.254 154 E HA 0.308 4.656 4.350 -0.002 0.000 0.261 154 E C 0.882 177.469 176.600 -0.022 0.000 1.051 154 E CA -0.620 55.764 56.400 -0.026 0.000 0.902 154 E CB 1.257 30.944 29.700 -0.023 0.000 1.168 154 E HN 0.603 nan 8.360 nan 0.000 0.423 155 E N 0.721 120.910 120.200 -0.018 0.000 2.209 155 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 155 E C 0.822 177.414 176.600 -0.014 0.000 0.993 155 E CA 1.327 57.718 56.400 -0.015 0.000 0.819 155 E CB 0.097 29.790 29.700 -0.013 0.000 0.745 155 E HN 0.404 nan 8.360 nan 0.000 0.477 156 D N 0.385 120.777 120.400 -0.013 0.000 2.328 156 D HA -0.052 4.586 4.640 -0.002 0.000 0.226 156 D C 0.456 176.749 176.300 -0.013 0.000 1.066 156 D CA 0.020 54.013 54.000 -0.012 0.000 0.861 156 D CB -0.060 40.733 40.800 -0.011 0.000 0.912 156 D HN -0.138 nan 8.370 nan 0.000 0.521 157 S N 1.665 117.355 115.700 -0.016 0.000 2.549 157 S HA 0.099 4.568 4.470 -0.002 0.000 0.286 157 S C -1.133 173.459 174.600 -0.014 0.000 1.314 157 S CA -0.927 57.263 58.200 -0.017 0.000 1.062 157 S CB 1.176 64.363 63.200 -0.021 0.000 0.865 157 S HN -0.037 nan 8.310 nan 0.000 0.498 158 P HA -0.037 nan 4.420 nan 0.000 0.226 158 P C 1.119 178.413 177.300 -0.011 0.000 1.153 158 P CA 0.870 63.964 63.100 -0.011 0.000 0.777 158 P CB -0.313 31.381 31.700 -0.010 0.000 0.794 159 V N -4.089 115.817 119.914 -0.013 0.000 3.621 159 V HA 0.154 4.272 4.120 -0.002 0.000 0.285 159 V C 0.790 176.876 176.094 -0.013 0.000 1.346 159 V CA -0.333 61.960 62.300 -0.013 0.000 1.104 159 V CB -0.719 31.096 31.823 -0.014 0.000 0.913 159 V HN -0.272 nan 8.190 nan 0.000 0.432 160 V N 2.932 122.838 119.914 -0.014 0.000 2.617 160 V HA 0.446 4.565 4.120 -0.002 0.000 0.304 160 V C 1.785 177.873 176.094 -0.010 0.000 1.040 160 V CA 1.599 63.891 62.300 -0.013 0.000 1.149 160 V CB -0.227 31.588 31.823 -0.014 0.000 0.914 160 V HN 0.954 nan 8.190 nan 0.000 0.487 161 G N 3.916 112.710 108.800 -0.010 0.000 2.205 161 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.261 161 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.261 161 G C 0.278 175.174 174.900 -0.006 0.000 0.980 161 G CA 0.285 45.381 45.100 -0.008 0.000 0.632 161 G HN 0.625 nan 8.290 nan 0.000 0.533 162 K N 0.876 121.272 120.400 -0.007 0.000 2.270 162 K HA 0.400 4.719 4.320 -0.002 0.000 0.276 162 K C 0.478 177.075 176.600 -0.005 0.000 1.023 162 K CA -0.271 56.013 56.287 -0.006 0.000 0.955 162 K CB 0.845 33.342 32.500 -0.006 0.000 0.975 162 K HN 0.199 nan 8.250 nan 0.000 0.471 163 K N 2.416 122.814 120.400 -0.003 0.000 2.270 163 K HA 0.095 4.414 4.320 -0.002 0.000 0.276 163 K C 1.336 177.936 176.600 -0.001 0.000 1.023 163 K CA -0.247 56.039 56.287 -0.002 0.000 0.955 163 K CB 0.671 33.170 32.500 -0.001 0.000 0.975 163 K HN 0.444 nan 8.250 nan 0.000 0.471 164 L N 2.799 124.022 121.223 0.000 0.000 2.081 164 L HA -0.272 4.067 4.340 -0.002 0.000 0.212 164 L C 2.306 179.177 176.870 0.002 0.000 1.080 164 L CA 1.592 56.433 54.840 0.001 0.000 0.754 164 L CB -0.589 41.472 42.059 0.004 0.000 0.893 164 L HN 0.700 nan 8.230 nan 0.000 0.433 165 K N -0.892 119.510 120.400 0.002 0.000 2.360 165 K HA -0.156 4.163 4.320 -0.002 0.000 0.201 165 K C 0.803 177.404 176.600 0.002 0.000 1.046 165 K CA 1.483 57.771 56.287 0.002 0.000 0.945 165 K CB -0.155 32.347 32.500 0.002 0.000 0.750 165 K HN 0.275 nan 8.250 nan 0.000 0.464 166 D N 1.022 121.422 120.400 0.000 0.000 2.350 166 D HA 0.112 4.751 4.640 -0.002 0.000 0.213 166 D C 0.384 176.684 176.300 -0.001 0.000 1.031 166 D CA 0.152 54.152 54.000 -0.000 0.000 0.861 166 D CB 0.181 40.981 40.800 -0.001 0.000 0.926 166 D HN 0.181 nan 8.370 nan 0.000 0.520 167 L N 3.055 124.278 121.223 -0.001 0.000 2.410 167 L HA 0.187 4.525 4.340 -0.002 0.000 0.273 167 L C -1.932 174.938 176.870 -0.000 0.000 1.152 167 L CA -1.412 53.428 54.840 -0.001 0.000 0.855 167 L CB 0.241 42.299 42.059 -0.002 0.000 1.129 167 L HN -0.223 nan 8.230 nan 0.000 0.463 168 P HA 0.336 nan 4.420 nan 0.000 0.286 168 P C -1.040 176.261 177.300 0.001 0.000 1.321 168 P CA -0.058 63.042 63.100 0.000 0.000 0.790 168 P CB 0.696 32.396 31.700 -0.000 0.000 0.897 169 L N 5.634 126.859 121.223 0.003 0.000 2.401 169 L HA 0.554 4.892 4.340 -0.002 0.000 0.266 169 L C -1.905 174.969 176.870 0.006 0.000 0.991 169 L CA -2.246 52.597 54.840 0.004 0.000 0.818 169 L CB 2.237 44.300 42.059 0.005 0.000 1.321 169 L HN 0.231 nan 8.230 nan 0.000 0.413 170 P HA 0.188 nan 4.420 nan 0.000 0.274 170 P C 0.254 177.560 177.300 0.010 0.000 1.256 170 P CA -0.609 62.496 63.100 0.008 0.000 0.795 170 P CB 1.079 32.784 31.700 0.009 0.000 1.038 171 R N 0.359 120.865 120.500 0.010 0.000 2.094 171 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 171 R C -0.021 176.287 176.300 0.013 0.000 1.137 171 R CA 1.693 57.799 56.100 0.010 0.000 0.943 171 R CB -0.319 29.987 30.300 0.010 0.000 0.850 171 R HN 0.454 nan 8.270 nan 0.000 0.433 172 D N 1.017 121.426 120.400 0.015 0.000 2.896 172 D HA 0.094 4.733 4.640 -0.002 0.000 0.240 172 D C -0.787 175.527 176.300 0.024 0.000 1.193 172 D CA 0.211 54.222 54.000 0.019 0.000 0.983 172 D CB 0.683 41.495 40.800 0.020 0.000 1.074 172 D HN 0.229 nan 8.370 nan 0.000 0.496 173 S N -0.363 115.351 115.700 0.023 0.000 2.541 173 S HA 0.762 5.231 4.470 -0.002 0.000 0.271 173 S C -0.725 173.891 174.600 0.027 0.000 1.133 173 S CA -0.894 57.322 58.200 0.026 0.000 0.876 173 S CB 1.773 64.985 63.200 0.019 0.000 1.105 173 S HN 0.104 nan 8.310 nan 0.000 0.470 174 I N 2.309 122.901 120.570 0.035 0.000 2.548 174 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 174 I C -1.027 175.116 176.117 0.043 0.000 1.103 174 I CA -0.864 60.459 61.300 0.039 0.000 1.049 174 I CB 1.964 39.993 38.000 0.050 0.000 1.232 174 I HN 0.592 nan 8.210 nan 0.000 0.429 175 I N 5.262 125.853 120.570 0.034 0.000 2.311 175 I HA 0.155 4.324 4.170 -0.002 0.000 0.297 175 I C 1.410 177.561 176.117 0.057 0.000 1.131 175 I CA 0.394 61.715 61.300 0.036 0.000 1.289 175 I CB 0.441 38.453 38.000 0.020 0.000 1.446 175 I HN 0.761 nan 8.210 nan 0.000 0.524 176 A N 5.444 128.319 122.820 0.091 0.000 1.970 176 A HA 0.482 4.801 4.320 -0.002 0.000 0.216 176 A C 1.082 178.732 177.584 0.109 0.000 1.170 176 A CA 1.110 53.215 52.037 0.113 0.000 0.645 176 A CB 0.185 19.300 19.000 0.191 0.000 0.816 176 A HN 0.755 nan 8.150 nan 0.000 0.447 177 A N -1.510 121.395 122.820 0.141 0.000 2.605 177 A HA 0.643 4.962 4.320 -0.002 0.000 0.294 177 A C -1.287 176.385 177.584 0.146 0.000 1.062 177 A CA -0.482 51.638 52.037 0.139 0.000 0.682 177 A CB 0.525 19.620 19.000 0.159 0.000 1.278 177 A HN 0.229 nan 8.150 nan 0.000 0.410 178 I N 0.879 121.511 120.570 0.103 0.000 2.509 178 I HA 0.566 4.734 4.170 -0.002 0.000 0.293 178 I C -0.838 175.331 176.117 0.085 0.000 1.020 178 I CA -1.094 60.248 61.300 0.069 0.000 1.088 178 I CB 2.179 40.197 38.000 0.029 0.000 1.267 178 I HN 0.352 nan 8.210 nan 0.000 0.430 179 V N 6.092 126.050 119.914 0.073 0.000 2.448 179 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 179 V C -0.277 175.826 176.094 0.014 0.000 1.025 179 V CA -0.651 61.688 62.300 0.065 0.000 0.859 179 V CB 1.778 33.669 31.823 0.114 0.000 0.988 179 V HN 0.700 nan 8.190 nan 0.000 0.431 180 R N 3.403 123.909 120.500 0.010 0.000 2.502 180 R HA 0.543 4.882 4.340 -0.002 0.000 0.298 180 R C 0.647 176.944 176.300 -0.005 0.000 1.018 180 R CA 0.233 56.331 56.100 -0.004 0.000 0.899 180 R CB 1.430 31.729 30.300 -0.002 0.000 1.181 180 R HN 1.077 nan 8.270 nan 0.000 0.444 181 G N 2.587 111.379 108.800 -0.014 0.000 2.341 181 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.292 181 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.292 181 G C 0.813 175.710 174.900 -0.005 0.000 1.021 181 G CA 0.686 45.779 45.100 -0.012 0.000 0.905 181 G HN 1.537 nan 8.290 nan 0.000 0.508 182 G N -3.360 105.437 108.800 -0.004 0.000 2.184 182 G HA2 -0.047 3.911 3.960 -0.002 0.000 0.264 182 G HA3 -0.047 3.911 3.960 -0.002 0.000 0.264 182 G C 0.386 175.297 174.900 0.020 0.000 0.975 182 G CA 0.678 45.783 45.100 0.008 0.000 0.642 182 G HN 1.684 nan 8.290 nan 0.000 0.536 183 V N 1.190 121.114 119.914 0.017 0.000 2.483 183 V HA 0.667 4.785 4.120 -0.002 0.000 0.295 183 V C 0.548 176.658 176.094 0.027 0.000 1.035 183 V CA -0.955 61.356 62.300 0.019 0.000 0.896 183 V CB 1.758 33.588 31.823 0.012 0.000 0.986 183 V HN 0.407 nan 8.190 nan 0.000 0.447 184 L N 6.117 127.357 121.223 0.028 0.000 2.410 184 L HA 0.378 4.716 4.340 -0.002 0.000 0.273 184 L C -0.241 176.645 176.870 0.026 0.000 1.144 184 L CA 0.738 55.597 54.840 0.033 0.000 0.863 184 L CB 1.001 43.074 42.059 0.023 0.000 1.140 184 L HN 0.463 nan 8.230 nan 0.000 0.463 185 V N 6.233 126.166 119.914 0.031 0.000 2.384 185 V HA 0.316 4.435 4.120 -0.002 0.000 0.287 185 V C -0.175 175.935 176.094 0.026 0.000 1.020 185 V CA -0.861 61.453 62.300 0.023 0.000 0.850 185 V CB 1.721 33.556 31.823 0.020 0.000 0.987 185 V HN 0.502 nan 8.190 nan 0.000 0.436 186 V N 8.026 127.951 119.914 0.019 0.000 2.439 186 V HA 0.185 4.303 4.120 -0.002 0.000 0.271 186 V C -2.040 174.065 176.094 0.018 0.000 1.040 186 V CA -1.262 61.049 62.300 0.018 0.000 1.002 186 V CB 0.940 32.770 31.823 0.011 0.000 1.000 186 V HN 0.767 nan 8.190 nan 0.000 0.477 187 P HA 0.290 nan 4.420 nan 0.000 0.271 187 P C -0.385 176.924 177.300 0.014 0.000 1.226 187 P CA -0.011 63.101 63.100 0.020 0.000 0.765 187 P CB 0.494 32.210 31.700 0.026 0.000 0.835 188 R N 1.930 122.436 120.500 0.011 0.000 2.888 188 R HA 0.423 4.762 4.340 -0.002 0.000 0.266 188 R C 1.680 177.984 176.300 0.007 0.000 1.020 188 R CA -0.809 55.296 56.100 0.008 0.000 0.963 188 R CB 0.478 30.782 30.300 0.006 0.000 1.197 188 R HN 0.500 nan 8.270 nan 0.000 0.481 189 G N 0.450 109.253 108.800 0.006 0.000 2.469 189 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.220 189 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.220 189 G C 0.388 175.290 174.900 0.003 0.000 1.136 189 G CA 0.907 46.010 45.100 0.004 0.000 0.759 189 G HN 0.490 nan 8.290 nan 0.000 0.562 190 D N 0.148 120.549 120.400 0.003 0.000 2.339 190 D HA 0.084 4.723 4.640 -0.002 0.000 0.217 190 D C 0.781 177.082 176.300 0.002 0.000 1.050 190 D CA 0.201 54.202 54.000 0.002 0.000 0.856 190 D CB 0.020 40.821 40.800 0.002 0.000 0.922 190 D HN 0.094 nan 8.370 nan 0.000 0.518 191 T N 1.689 116.245 114.554 0.003 0.000 2.867 191 T HA 0.078 4.427 4.350 -0.002 0.000 0.297 191 T C 0.492 175.192 174.700 0.000 0.000 0.989 191 T CA 0.143 62.245 62.100 0.003 0.000 1.159 191 T CB 0.994 69.865 68.868 0.005 0.000 0.928 191 T HN 0.017 nan 8.240 nan 0.000 0.538 192 E N 2.401 122.600 120.200 -0.001 0.000 2.197 192 E HA 0.328 4.676 4.350 -0.002 0.000 0.281 192 E C -0.077 176.520 176.600 -0.005 0.000 0.995 192 E CA -0.506 55.892 56.400 -0.003 0.000 0.808 192 E CB 1.226 30.924 29.700 -0.004 0.000 1.093 192 E HN 0.547 nan 8.360 nan 0.000 0.394 193 I N 4.189 124.754 120.570 -0.008 0.000 2.496 193 I HA 0.093 4.261 4.170 -0.002 0.000 0.285 193 I C -0.124 175.986 176.117 -0.013 0.000 1.080 193 I CA 0.001 61.294 61.300 -0.012 0.000 1.404 193 I CB 0.250 38.241 38.000 -0.015 0.000 1.403 193 I HN 0.288 nan 8.210 nan 0.000 0.539 194 L N 5.127 126.340 121.223 -0.016 0.000 2.330 194 L HA 0.407 4.746 4.340 -0.002 0.000 0.271 194 L C 0.421 177.278 176.870 -0.021 0.000 1.013 194 L CA -0.866 53.964 54.840 -0.016 0.000 0.816 194 L CB 1.889 43.940 42.059 -0.014 0.000 1.287 194 L HN 0.648 nan 8.230 nan 0.000 0.435 195 S N 0.297 115.985 115.700 -0.020 0.000 2.552 195 S HA 0.331 4.800 4.470 -0.002 0.000 0.289 195 S C 1.056 175.640 174.600 -0.027 0.000 1.304 195 S CA 0.240 58.426 58.200 -0.023 0.000 1.063 195 S CB 0.935 64.123 63.200 -0.019 0.000 0.848 195 S HN 1.119 nan 8.310 nan 0.000 0.499 196 G N 1.933 110.713 108.800 -0.034 0.000 2.217 196 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.246 196 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.246 196 G C -0.234 174.636 174.900 -0.050 0.000 0.990 196 G CA 0.095 45.171 45.100 -0.041 0.000 0.627 196 G HN 0.802 nan 8.290 nan 0.000 0.522 197 D N 0.722 121.094 120.400 -0.046 0.000 2.400 197 D HA 0.436 5.074 4.640 -0.002 0.000 0.238 197 D C 0.512 176.764 176.300 -0.079 0.000 1.157 197 D CA 0.457 54.427 54.000 -0.051 0.000 0.889 197 D CB 0.913 41.689 40.800 -0.040 0.000 1.199 197 D HN 0.437 nan 8.370 nan 0.000 0.436 198 K N 1.919 122.262 120.400 -0.095 0.000 2.274 198 K HA 0.422 4.740 4.320 -0.002 0.000 0.262 198 K C -0.937 175.546 176.600 -0.196 0.000 0.961 198 K CA -0.603 55.581 56.287 -0.172 0.000 0.833 198 K CB 0.615 32.996 32.500 -0.200 0.000 1.102 198 K HN 0.321 nan 8.250 nan 0.000 0.436 199 L N 4.499 125.571 121.223 -0.251 0.000 2.317 199 L HA 0.433 4.772 4.340 -0.002 0.000 0.281 199 L C -0.922 175.705 176.870 -0.404 0.000 1.024 199 L CA -1.125 53.591 54.840 -0.206 0.000 0.810 199 L CB 0.863 42.847 42.059 -0.124 0.000 1.240 199 L HN 0.573 nan 8.230 nan 0.000 0.427 200 Y N 1.654 121.889 120.300 -0.108 0.000 2.335 200 Y HA 0.565 5.114 4.550 -0.001 0.000 0.338 200 Y C -0.081 175.728 175.900 -0.152 0.000 0.977 200 Y CA -0.663 57.298 58.100 -0.231 0.000 1.114 200 Y CB 2.156 40.522 38.460 -0.155 0.000 1.182 200 Y HN 0.158 nan 8.280 nan 0.000 0.463 201 V N 5.389 125.243 119.914 -0.100 0.000 2.656 201 V HA 0.492 4.610 4.120 -0.002 0.000 0.307 201 V C -0.444 175.679 176.094 0.049 0.000 1.051 201 V CA -0.998 61.292 62.300 -0.016 0.000 0.893 201 V CB 2.209 34.004 31.823 -0.047 0.000 0.999 201 V HN 0.579 nan 8.190 nan 0.000 0.426 202 I N 4.124 124.767 120.570 0.122 0.000 2.433 202 I HA 0.716 4.885 4.170 -0.002 0.000 0.292 202 I C -0.818 175.353 176.117 0.089 0.000 1.001 202 I CA -0.768 60.629 61.300 0.160 0.000 1.119 202 I CB 1.991 40.096 38.000 0.175 0.000 1.289 202 I HN 0.393 nan 8.210 nan 0.000 0.438 203 V N 5.289 125.252 119.914 0.082 0.000 3.048 203 V HA 0.442 4.561 4.120 -0.002 0.000 0.303 203 V C -0.159 175.967 176.094 0.053 0.000 1.214 203 V CA -0.427 61.905 62.300 0.054 0.000 0.984 203 V CB 2.721 34.568 31.823 0.039 0.000 1.054 203 V HN 0.878 nan 8.190 nan 0.000 0.430 204 S N 4.702 120.425 115.700 0.040 0.000 2.584 204 S HA 0.452 4.921 4.470 -0.002 0.000 0.270 204 S C 1.462 176.082 174.600 0.034 0.000 1.346 204 S CA 0.359 58.580 58.200 0.035 0.000 1.018 204 S CB 1.434 64.649 63.200 0.026 0.000 0.899 204 S HN 1.914 nan 8.310 nan 0.000 0.542 205 A N 1.516 124.356 122.820 0.033 0.000 1.917 205 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 205 A C 2.126 179.723 177.584 0.023 0.000 1.182 205 A CA 1.868 53.922 52.037 0.029 0.000 0.633 205 A CB -1.098 17.918 19.000 0.027 0.000 0.819 205 A HN 0.969 nan 8.150 nan 0.000 0.448 206 E N -0.769 119.443 120.200 0.020 0.000 2.150 206 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 206 E C 2.025 178.634 176.600 0.015 0.000 0.985 206 E CA 0.802 57.211 56.400 0.016 0.000 0.814 206 E CB -0.179 29.530 29.700 0.014 0.000 0.752 206 E HN 0.636 nan 8.360 nan 0.000 0.466 207 A N 0.940 123.770 122.820 0.017 0.000 2.178 207 A HA -0.057 4.262 4.320 -0.002 0.000 0.211 207 A C 1.941 179.534 177.584 0.014 0.000 1.157 207 A CA 0.575 52.621 52.037 0.015 0.000 0.780 207 A CB 0.012 19.022 19.000 0.016 0.000 0.828 207 A HN 0.021 nan 8.150 nan 0.000 0.476 208 K N 0.417 120.827 120.400 0.017 0.000 2.026 208 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 208 K C 1.923 178.528 176.600 0.009 0.000 1.048 208 K CA 2.042 58.339 56.287 0.016 0.000 0.929 208 K CB -0.589 31.925 32.500 0.022 0.000 0.713 208 K HN 0.743 nan 8.250 nan 0.000 0.439 209 E N -0.789 119.416 120.200 0.008 0.000 2.110 209 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 209 E C 2.010 178.612 176.600 0.002 0.000 0.988 209 E CA 1.887 58.290 56.400 0.005 0.000 0.804 209 E CB -0.250 29.453 29.700 0.005 0.000 0.745 209 E HN 0.608 nan 8.360 nan 0.000 0.458 210 T N 0.085 114.642 114.554 0.004 0.000 2.708 210 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 210 T C 1.888 176.588 174.700 0.000 0.000 1.037 210 T CA 1.311 63.412 62.100 0.002 0.000 1.146 210 T CB -0.181 68.690 68.868 0.004 0.000 0.865 210 T HN 0.024 nan 8.240 nan 0.000 0.435 211 V N 1.515 121.430 119.914 0.001 0.000 2.295 211 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 211 V C 2.469 178.558 176.094 -0.008 0.000 1.049 211 V CA 1.712 64.011 62.300 -0.002 0.000 1.024 211 V CB -0.634 31.189 31.823 0.000 0.000 0.648 211 V HN 0.545 nan 8.190 nan 0.000 0.447 212 E N -0.092 120.104 120.200 -0.007 0.000 2.085 212 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 212 E C 2.251 178.845 176.600 -0.011 0.000 0.994 212 E CA 1.569 57.962 56.400 -0.012 0.000 0.801 212 E CB -0.172 29.523 29.700 -0.009 0.000 0.743 212 E HN 0.680 nan 8.360 nan 0.000 0.453 213 E N 0.038 120.234 120.200 -0.007 0.000 2.077 213 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 213 E C 2.155 178.750 176.600 -0.008 0.000 0.989 213 E CA 1.420 57.816 56.400 -0.007 0.000 0.800 213 E CB -0.054 29.644 29.700 -0.004 0.000 0.746 213 E HN 0.173 nan 8.360 nan 0.000 0.452 214 T N 1.381 115.931 114.554 -0.007 0.000 2.746 214 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 214 T C 1.924 176.618 174.700 -0.011 0.000 1.039 214 T CA 0.834 62.929 62.100 -0.008 0.000 1.142 214 T CB -0.090 68.774 68.868 -0.006 0.000 0.866 214 T HN 0.080 nan 8.240 nan 0.000 0.444 215 L N -0.314 120.900 121.223 -0.015 0.000 2.131 215 L HA 0.200 4.539 4.340 -0.002 0.000 0.206 215 L C 0.947 177.804 176.870 -0.021 0.000 1.087 215 L CA 0.673 55.501 54.840 -0.020 0.000 0.767 215 L CB -0.241 41.801 42.059 -0.027 0.000 0.917 215 L HN 0.175 nan 8.230 nan 0.000 0.441 216 L N 0.000 121.212 121.223 -0.019 0.000 2.949 216 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 216 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 216 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502