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_B 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 ETLLG 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 0.000 175.631 175.510 0.201 0.000 1.280 -7 N CA 0.000 53.133 53.050 0.139 0.000 0.885 -7 N CB 0.000 nan 38.487 nan 0.000 1.341 -6 L N 1.019 122.310 121.223 0.114 0.000 2.452 -6 L HA 0.717 5.054 4.340 -0.004 0.000 0.267 -6 L C 0.064 177.027 176.870 0.155 0.000 1.188 -6 L CA -0.218 54.636 54.840 0.023 0.000 0.821 -6 L CB 0.435 42.486 42.059 -0.014 0.000 1.102 -6 L HN 0.966 nan 8.230 nan 0.000 0.470 -5 Y N 0.028 120.385 120.300 0.094 0.000 2.656 -5 Y HA 0.427 4.974 4.550 -0.004 0.000 0.334 -5 Y C -1.010 175.010 175.900 0.201 0.000 1.179 -5 Y CA -1.659 56.537 58.100 0.160 0.000 1.050 -5 Y CB 0.827 39.381 38.460 0.156 0.000 1.308 -5 Y HN 0.316 nan 8.280 nan 0.000 0.456 -4 F N 2.794 122.946 119.950 0.336 0.000 2.456 -4 F HA 0.464 4.988 4.527 -0.005 0.000 0.358 -4 F C -0.119 175.876 175.800 0.325 0.000 1.095 -4 F CA 0.372 58.543 58.000 0.284 0.000 1.216 -4 F CB 0.741 39.963 39.000 0.371 0.000 1.125 -4 F HN 0.697 nan 8.300 nan 0.000 0.549 -3 Q N 5.104 124.841 119.800 -0.104 0.000 2.268 -3 Q HA 0.553 4.891 4.340 -0.004 0.000 0.266 -3 Q C -0.474 175.350 176.000 -0.294 0.000 1.006 -3 Q CA -0.076 55.729 55.803 0.003 0.000 0.824 -3 Q CB 1.852 30.671 28.738 0.134 0.000 1.306 -3 Q HN 1.107 nan 8.270 nan 0.000 0.424 -2 G N 2.353 111.075 108.800 -0.131 0.000 2.250 -2 G HA2 0.033 3.990 3.960 -0.004 0.000 0.189 -2 G HA3 0.033 3.990 3.960 -0.004 0.000 0.189 -2 G C -0.985 173.939 174.900 0.040 0.000 1.298 -2 G CA -0.077 44.957 45.100 -0.110 0.000 1.246 -2 G HN 0.840 nan 8.290 nan 0.000 0.513 141 P HA 0.395 nan 4.420 nan 0.000 0.275 141 P C -0.025 177.336 177.300 0.101 0.000 1.227 141 P CA -0.318 62.848 63.100 0.111 0.000 0.781 141 P CB 1.126 32.870 31.700 0.073 0.000 0.906 142 L N 0.490 121.764 121.223 0.085 0.000 2.347 142 L HA 0.240 4.577 4.340 -0.004 0.000 0.196 142 L C 1.020 177.906 176.870 0.028 0.000 1.072 142 L CA 0.839 55.706 54.840 0.045 0.000 0.817 142 L CB -0.075 42.005 42.059 0.034 0.000 1.029 142 L HN 0.364 nan 8.230 nan 0.000 0.478 143 E N -0.793 119.426 120.200 0.033 0.000 2.459 143 E HA 0.273 4.621 4.350 -0.004 0.000 0.275 143 E C -0.716 175.900 176.600 0.027 0.000 0.987 143 E CA -0.445 55.969 56.400 0.023 0.000 0.828 143 E CB 0.555 30.265 29.700 0.017 0.000 1.428 143 E HN 0.001 nan 8.360 nan 0.000 0.457 144 Q N 0.092 119.904 119.800 0.021 0.000 2.275 144 Q HA 0.357 4.695 4.340 -0.004 0.000 0.293 144 Q C 1.025 177.039 176.000 0.023 0.000 1.129 144 Q CA 0.916 56.731 55.803 0.020 0.000 0.971 144 Q CB -1.221 nan 28.738 nan 0.000 1.098 144 Q HN 0.937 nan 8.270 nan 0.000 0.386 145 G N 1.491 110.307 108.800 0.027 0.000 2.143 145 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.249 145 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.249 145 G C 0.158 175.079 174.900 0.035 0.000 0.981 145 G CA 0.293 45.410 45.100 0.028 0.000 0.665 145 G HN 1.090 nan 8.290 nan 0.000 0.528 146 I N 0.444 121.039 120.570 0.043 0.000 2.533 146 I HA 0.548 4.716 4.170 -0.004 0.000 0.290 146 I C -0.102 176.062 176.117 0.079 0.000 1.056 146 I CA -0.903 60.430 61.300 0.055 0.000 1.057 146 I CB 2.056 40.085 38.000 0.048 0.000 1.240 146 I HN 0.345 nan 8.210 nan 0.000 0.423 147 E N 5.944 126.205 120.200 0.101 0.000 2.336 147 E HA 0.516 4.864 4.350 -0.004 0.000 0.267 147 E C -1.931 174.802 176.600 0.221 0.000 0.906 147 E CA -0.643 55.846 56.400 0.147 0.000 0.781 147 E CB 2.857 32.626 29.700 0.115 0.000 1.261 147 E HN 0.392 nan 8.360 nan 0.000 0.436 148 F N 3.618 123.622 119.950 0.089 0.000 2.467 148 F HA 0.534 5.060 4.527 -0.002 0.000 0.336 148 F C -1.593 174.317 175.800 0.184 0.000 1.123 148 F CA -0.765 57.289 58.000 0.090 0.000 0.964 148 F CB 1.109 40.135 39.000 0.042 0.000 1.136 148 F HN 0.551 nan 8.300 nan 0.000 0.447 149 L N 3.006 124.053 121.223 -0.294 0.000 2.409 149 L HA 0.857 5.195 4.340 -0.004 0.000 0.255 149 L C -0.916 175.786 176.870 -0.281 0.000 1.027 149 L CA -0.843 53.910 54.840 -0.144 0.000 0.834 149 L CB 1.745 43.800 42.059 -0.005 0.000 1.426 149 L HN 0.495 nan 8.230 nan 0.000 0.411 150 S N 0.220 115.890 115.700 -0.051 0.000 2.549 150 S HA 0.926 5.394 4.470 -0.004 0.000 0.297 150 S C -0.586 173.924 174.600 -0.150 0.000 1.115 150 S CA -0.671 57.395 58.200 -0.222 0.000 1.059 150 S CB 1.808 64.934 63.200 -0.123 0.000 1.046 150 S HN 0.685 nan 8.310 nan 0.000 0.506 151 V N 2.737 122.527 119.914 -0.207 0.000 2.577 151 V HA 0.434 4.551 4.120 -0.004 0.000 0.303 151 V C -0.555 175.453 176.094 -0.143 0.000 1.042 151 V CA -0.865 61.356 62.300 -0.132 0.000 0.872 151 V CB 1.717 33.477 31.823 -0.106 0.000 0.998 151 V HN 0.960 nan 8.190 nan 0.000 0.423 152 N N 2.878 121.518 118.700 -0.100 0.000 2.422 152 N HA 0.372 5.110 4.740 -0.004 0.000 0.266 152 N C -0.648 174.822 175.510 -0.068 0.000 1.007 152 N CA -0.273 52.722 53.050 -0.091 0.000 0.941 152 N CB 2.239 40.682 38.487 -0.072 0.000 1.115 152 N HN 0.406 nan 8.380 nan 0.000 0.492 153 V N 3.434 123.308 119.914 -0.067 0.000 2.455 153 V HA 0.092 4.210 4.120 -0.004 0.000 0.273 153 V C 0.627 176.696 176.094 -0.041 0.000 1.045 153 V CA -0.210 62.060 62.300 -0.050 0.000 0.976 153 V CB 0.744 32.539 31.823 -0.047 0.000 0.993 153 V HN 0.508 nan 8.190 nan 0.000 0.475 154 E N 3.020 123.201 120.200 -0.033 0.000 2.254 154 E HA 0.219 4.567 4.350 -0.004 0.000 0.261 154 E C 1.202 177.789 176.600 -0.022 0.000 1.051 154 E CA -0.469 55.915 56.400 -0.027 0.000 0.902 154 E CB 1.096 30.782 29.700 -0.022 0.000 1.168 154 E HN 0.470 nan 8.360 nan 0.000 0.423 155 E N 0.240 120.429 120.200 -0.019 0.000 2.130 155 E HA -0.202 4.146 4.350 -0.004 0.000 0.196 155 E C 1.388 177.980 176.600 -0.014 0.000 0.998 155 E CA 1.804 58.194 56.400 -0.016 0.000 0.806 155 E CB -0.573 29.119 29.700 -0.013 0.000 0.738 155 E HN 0.752 nan 8.360 nan 0.000 0.459 156 D N -0.169 120.223 120.400 -0.013 0.000 2.340 156 D HA 0.220 4.858 4.640 -0.004 0.000 0.217 156 D C 0.722 177.015 176.300 -0.013 0.000 1.081 156 D CA 0.245 54.238 54.000 -0.012 0.000 0.842 156 D CB 0.076 40.870 40.800 -0.010 0.000 0.934 156 D HN 0.202 nan 8.370 nan 0.000 0.511 157 S N 1.797 117.488 115.700 -0.015 0.000 2.549 157 S HA 0.251 4.719 4.470 -0.004 0.000 0.283 157 S C -1.228 173.363 174.600 -0.014 0.000 1.320 157 S CA -0.716 57.474 58.200 -0.016 0.000 1.058 157 S CB 1.720 64.907 63.200 -0.021 0.000 0.882 157 S HN 0.332 nan 8.310 nan 0.000 0.498 158 P HA -0.069 nan 4.420 nan 0.000 0.222 158 P C 1.300 178.594 177.300 -0.011 0.000 1.147 158 P CA 0.819 63.913 63.100 -0.010 0.000 0.790 158 P CB -0.285 31.409 31.700 -0.009 0.000 0.780 159 V N -3.438 116.468 119.914 -0.013 0.000 3.306 159 V HA 0.036 4.154 4.120 -0.004 0.000 0.264 159 V C 1.035 177.121 176.094 -0.013 0.000 1.149 159 V CA 0.097 62.389 62.300 -0.013 0.000 1.143 159 V CB -1.280 30.534 31.823 -0.016 0.000 0.767 159 V HN -0.230 nan 8.190 nan 0.000 0.476 160 V N 2.794 122.699 119.914 -0.014 0.000 2.557 160 V HA 0.468 4.586 4.120 -0.004 0.000 0.301 160 V C 1.715 177.803 176.094 -0.011 0.000 1.026 160 V CA 1.425 63.717 62.300 -0.014 0.000 1.137 160 V CB -0.331 31.483 31.823 -0.014 0.000 0.917 160 V HN 0.941 nan 8.190 nan 0.000 0.484 161 G N 3.974 112.768 108.800 -0.010 0.000 2.176 161 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.253 161 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.253 161 G C 0.206 175.102 174.900 -0.006 0.000 0.979 161 G CA 0.192 45.287 45.100 -0.008 0.000 0.641 161 G HN 0.611 nan 8.290 nan 0.000 0.530 162 K N 0.577 120.973 120.400 -0.007 0.000 2.118 162 K HA 0.482 4.800 4.320 -0.004 0.000 0.267 162 K C 0.288 176.885 176.600 -0.005 0.000 0.991 162 K CA -0.554 55.729 56.287 -0.006 0.000 0.916 162 K CB 1.191 33.688 32.500 -0.006 0.000 1.041 162 K HN 0.161 nan 8.250 nan 0.000 0.455 163 K N 2.063 122.461 120.400 -0.003 0.000 2.185 163 K HA 0.153 4.470 4.320 -0.004 0.000 0.271 163 K C 1.299 177.899 176.600 -0.001 0.000 1.013 163 K CA -0.291 55.995 56.287 -0.002 0.000 0.943 163 K CB 0.776 33.276 32.500 -0.001 0.000 0.998 163 K HN 0.424 nan 8.250 nan 0.000 0.468 164 L N 2.531 123.754 121.223 -0.000 0.000 2.079 164 L HA -0.267 4.071 4.340 -0.004 0.000 0.210 164 L C 2.245 179.116 176.870 0.002 0.000 1.081 164 L CA 1.601 56.442 54.840 0.001 0.000 0.752 164 L CB -0.520 41.541 42.059 0.004 0.000 0.896 164 L HN 0.694 nan 8.230 nan 0.000 0.433 165 K N -1.087 119.314 120.400 0.002 0.000 2.362 165 K HA -0.141 4.177 4.320 -0.004 0.000 0.200 165 K C 0.569 177.170 176.600 0.002 0.000 1.046 165 K CA 1.373 57.661 56.287 0.002 0.000 0.952 165 K CB -0.101 32.400 32.500 0.002 0.000 0.753 165 K HN 0.258 nan 8.250 nan 0.000 0.466 166 D N 0.942 121.343 120.400 0.001 0.000 2.363 166 D HA 0.151 4.789 4.640 -0.004 0.000 0.214 166 D C 0.019 176.319 176.300 -0.001 0.000 1.093 166 D CA 0.021 54.021 54.000 -0.000 0.000 0.837 166 D CB 0.289 41.089 40.800 -0.001 0.000 0.948 166 D HN 0.175 nan 8.370 nan 0.000 0.507 167 L N 2.690 123.913 121.223 -0.000 0.000 2.331 167 L HA 0.234 4.572 4.340 -0.004 0.000 0.278 167 L C -1.715 175.155 176.870 0.000 0.000 1.106 167 L CA -1.425 53.415 54.840 -0.001 0.000 0.824 167 L CB 0.711 42.769 42.059 -0.002 0.000 1.142 167 L HN -0.240 nan 8.230 nan 0.000 0.443 168 P HA 0.210 nan 4.420 nan 0.000 0.225 168 P C -0.550 176.751 177.300 0.002 0.000 1.813 168 P CA -0.083 63.017 63.100 0.001 0.000 1.013 168 P CB 0.017 31.718 31.700 0.000 0.000 1.961 169 L N 3.097 124.322 121.223 0.003 0.000 2.375 169 L HA 0.393 4.731 4.340 -0.004 0.000 0.271 169 L C -1.616 175.258 176.870 0.006 0.000 1.107 169 L CA -2.235 52.607 54.840 0.004 0.000 0.806 169 L CB 0.085 42.147 42.059 0.006 0.000 1.146 169 L HN 0.067 nan 8.230 nan 0.000 0.447 170 P HA 0.097 nan 4.420 nan 0.000 0.269 170 P C 0.491 177.797 177.300 0.010 0.000 1.215 170 P CA -0.177 62.928 63.100 0.008 0.000 0.780 170 P CB 0.528 32.234 31.700 0.010 0.000 0.898 171 R N 1.804 122.310 120.500 0.010 0.000 2.152 171 R HA -0.114 4.223 4.340 -0.004 0.000 0.232 171 R C 0.709 177.017 176.300 0.013 0.000 1.117 171 R CA 1.981 58.087 56.100 0.010 0.000 0.981 171 R CB -1.569 28.736 30.300 0.009 0.000 0.870 171 R HN 0.765 nan 8.270 nan 0.000 0.451 172 D N 0.101 120.510 120.400 0.015 0.000 3.072 172 D HA 0.158 4.795 4.640 -0.004 0.000 0.250 172 D C -0.406 175.908 176.300 0.023 0.000 1.304 172 D CA 0.268 54.279 54.000 0.018 0.000 0.861 172 D CB -0.232 40.578 40.800 0.018 0.000 1.062 172 D HN 0.412 nan 8.370 nan 0.000 0.481 173 S N -0.670 115.043 115.700 0.022 0.000 2.556 173 S HA 0.766 5.234 4.470 -0.004 0.000 0.271 173 S C -0.942 173.674 174.600 0.027 0.000 1.135 173 S CA -0.988 57.228 58.200 0.026 0.000 0.858 173 S CB 1.558 64.770 63.200 0.020 0.000 1.114 173 S HN 0.161 nan 8.310 nan 0.000 0.468 174 I N 2.203 122.794 120.570 0.035 0.000 2.571 174 I HA 0.331 4.498 4.170 -0.004 0.000 0.289 174 I C -1.084 175.058 176.117 0.043 0.000 1.115 174 I CA -0.881 60.441 61.300 0.038 0.000 1.045 174 I CB 1.999 40.028 38.000 0.048 0.000 1.238 174 I HN 0.580 nan 8.210 nan 0.000 0.424 175 I N 5.209 125.799 120.570 0.033 0.000 2.278 175 I HA 0.185 4.353 4.170 -0.004 0.000 0.296 175 I C 1.383 177.533 176.117 0.055 0.000 1.121 175 I CA 0.321 61.643 61.300 0.035 0.000 1.267 175 I CB 0.452 38.463 38.000 0.018 0.000 1.447 175 I HN 0.764 nan 8.210 nan 0.000 0.509 176 A N 5.481 128.354 122.820 0.089 0.000 1.897 176 A HA 0.449 4.767 4.320 -0.004 0.000 0.215 176 A C 1.103 178.746 177.584 0.098 0.000 1.181 176 A CA 1.217 53.316 52.037 0.104 0.000 0.620 176 A CB 0.162 19.262 19.000 0.167 0.000 0.821 176 A HN 0.736 nan 8.150 nan 0.000 0.443 177 A N -1.619 121.282 122.820 0.135 0.000 2.612 177 A HA 0.668 4.986 4.320 -0.004 0.000 0.293 177 A C -1.247 176.423 177.584 0.143 0.000 1.075 177 A CA -0.482 51.636 52.037 0.136 0.000 0.680 177 A CB 0.643 19.736 19.000 0.155 0.000 1.279 177 A HN 0.235 nan 8.150 nan 0.000 0.411 178 I N 0.788 121.419 120.570 0.102 0.000 2.509 178 I HA 0.548 4.716 4.170 -0.004 0.000 0.293 178 I C -0.876 175.292 176.117 0.085 0.000 1.020 178 I CA -1.048 60.291 61.300 0.064 0.000 1.088 178 I CB 2.182 40.197 38.000 0.025 0.000 1.267 178 I HN 0.337 nan 8.210 nan 0.000 0.430 179 V N 6.231 126.184 119.914 0.066 0.000 2.448 179 V HA 0.534 4.651 4.120 -0.004 0.000 0.295 179 V C -0.269 175.827 176.094 0.005 0.000 1.025 179 V CA -0.630 61.706 62.300 0.061 0.000 0.859 179 V CB 1.756 33.650 31.823 0.118 0.000 0.988 179 V HN 0.682 nan 8.190 nan 0.000 0.431 180 R N 3.392 123.895 120.500 0.005 0.000 2.502 180 R HA 0.539 4.877 4.340 -0.004 0.000 0.298 180 R C 0.666 176.961 176.300 -0.009 0.000 1.018 180 R CA 0.222 56.316 56.100 -0.010 0.000 0.899 180 R CB 1.457 31.754 30.300 -0.005 0.000 1.181 180 R HN 1.057 nan 8.270 nan 0.000 0.444 181 G N 2.590 111.379 108.800 -0.019 0.000 2.341 181 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.292 181 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.292 181 G C 0.818 175.713 174.900 -0.008 0.000 1.021 181 G CA 0.723 45.813 45.100 -0.015 0.000 0.905 181 G HN 1.486 nan 8.290 nan 0.000 0.508 182 G N -3.323 105.471 108.800 -0.009 0.000 2.189 182 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.267 182 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.267 182 G C 0.390 175.304 174.900 0.022 0.000 0.975 182 G CA 0.708 45.812 45.100 0.007 0.000 0.644 182 G HN 1.678 nan 8.290 nan 0.000 0.537 183 V N 1.184 121.110 119.914 0.019 0.000 2.459 183 V HA 0.647 4.765 4.120 -0.004 0.000 0.295 183 V C 0.571 176.683 176.094 0.029 0.000 1.029 183 V CA -0.949 61.363 62.300 0.021 0.000 0.874 183 V CB 1.735 33.566 31.823 0.013 0.000 0.985 183 V HN 0.416 nan 8.190 nan 0.000 0.438 184 L N 6.326 127.568 121.223 0.032 0.000 2.462 184 L HA 0.325 4.663 4.340 -0.004 0.000 0.272 184 L C -0.229 176.658 176.870 0.028 0.000 1.166 184 L CA 0.814 55.677 54.840 0.037 0.000 0.880 184 L CB 0.921 42.996 42.059 0.027 0.000 1.142 184 L HN 0.461 nan 8.230 nan 0.000 0.473 185 V N 6.297 126.230 119.914 0.033 0.000 2.409 185 V HA 0.300 4.417 4.120 -0.004 0.000 0.291 185 V C -0.190 175.920 176.094 0.027 0.000 1.020 185 V CA -0.849 61.465 62.300 0.024 0.000 0.848 185 V CB 1.676 33.510 31.823 0.019 0.000 0.990 185 V HN 0.499 nan 8.190 nan 0.000 0.430 186 V N 8.294 128.220 119.914 0.019 0.000 2.439 186 V HA 0.195 4.313 4.120 -0.004 0.000 0.271 186 V C -1.957 174.147 176.094 0.017 0.000 1.040 186 V CA -1.240 61.071 62.300 0.018 0.000 1.002 186 V CB 0.845 32.675 31.823 0.011 0.000 1.000 186 V HN 0.761 nan 8.190 nan 0.000 0.477 187 P HA 0.380 nan 4.420 nan 0.000 0.271 187 P C -0.346 176.962 177.300 0.013 0.000 1.216 187 P CA -0.124 62.986 63.100 0.018 0.000 0.771 187 P CB 0.674 32.388 31.700 0.023 0.000 0.864 188 R N 0.987 121.493 120.500 0.010 0.000 2.888 188 R HA 0.485 4.822 4.340 -0.004 0.000 0.264 188 R C 1.621 177.924 176.300 0.006 0.000 1.045 188 R CA -0.901 55.203 56.100 0.007 0.000 0.962 188 R CB 0.772 31.075 30.300 0.006 0.000 1.210 188 R HN 0.467 nan 8.270 nan 0.000 0.479 189 G N 0.755 109.558 108.800 0.005 0.000 2.442 189 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.219 189 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.219 189 G C 0.815 175.717 174.900 0.003 0.000 1.141 189 G CA 1.302 46.405 45.100 0.004 0.000 0.763 189 G HN 0.785 nan 8.290 nan 0.000 0.554 190 D N 0.146 120.547 120.400 0.003 0.000 2.340 190 D HA 0.007 4.644 4.640 -0.004 0.000 0.220 190 D C 0.415 176.716 176.300 0.001 0.000 1.039 190 D CA 0.117 54.118 54.000 0.002 0.000 0.866 190 D CB -0.729 40.071 40.800 0.001 0.000 0.913 190 D HN 0.063 nan 8.370 nan 0.000 0.523 191 T N 1.415 115.970 114.554 0.002 0.000 2.799 191 T HA 0.048 4.396 4.350 -0.004 0.000 0.296 191 T C 0.080 174.780 174.700 -0.000 0.000 0.947 191 T CA -0.213 61.889 62.100 0.002 0.000 1.141 191 T CB 1.354 70.225 68.868 0.004 0.000 0.891 191 T HN 0.165 nan 8.240 nan 0.000 0.533 192 E N 3.601 123.800 120.200 -0.002 0.000 2.259 192 E HA 0.243 4.591 4.350 -0.004 0.000 0.281 192 E C -0.363 176.233 176.600 -0.006 0.000 1.027 192 E CA -0.539 55.859 56.400 -0.004 0.000 0.838 192 E CB 0.549 30.246 29.700 -0.004 0.000 1.066 192 E HN 0.547 nan 8.360 nan 0.000 0.401 193 I N 5.726 126.291 120.570 -0.008 0.000 2.441 193 I HA 0.151 4.318 4.170 -0.004 0.000 0.287 193 I C -0.047 176.061 176.117 -0.014 0.000 1.049 193 I CA -0.299 60.993 61.300 -0.013 0.000 1.381 193 I CB 0.544 38.535 38.000 -0.015 0.000 1.409 193 I HN 0.402 nan 8.210 nan 0.000 0.523 194 L N 4.533 125.745 121.223 -0.017 0.000 2.333 194 L HA 0.385 4.722 4.340 -0.004 0.000 0.269 194 L C 0.411 177.267 176.870 -0.023 0.000 1.010 194 L CA -0.768 54.061 54.840 -0.017 0.000 0.818 194 L CB 1.784 43.834 42.059 -0.015 0.000 1.306 194 L HN 0.519 nan 8.230 nan 0.000 0.430 195 S N 0.673 116.361 115.700 -0.021 0.000 2.558 195 S HA 0.266 4.734 4.470 -0.004 0.000 0.293 195 S C 1.096 175.679 174.600 -0.029 0.000 1.292 195 S CA 0.954 59.139 58.200 -0.024 0.000 1.063 195 S CB 0.093 63.281 63.200 -0.020 0.000 0.831 195 S HN 1.025 nan 8.310 nan 0.000 0.499 196 G N 3.958 112.737 108.800 -0.036 0.000 2.199 196 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.254 196 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.254 196 G C -0.202 174.665 174.900 -0.055 0.000 0.982 196 G CA 0.160 45.234 45.100 -0.044 0.000 0.632 196 G HN 0.724 nan 8.290 nan 0.000 0.529 197 D N 0.686 121.056 120.400 -0.050 0.000 2.399 197 D HA 0.426 5.064 4.640 -0.004 0.000 0.241 197 D C 0.514 176.762 176.300 -0.088 0.000 1.133 197 D CA 0.440 54.406 54.000 -0.057 0.000 0.890 197 D CB 0.955 41.728 40.800 -0.044 0.000 1.201 197 D HN 0.430 nan 8.370 nan 0.000 0.432 198 K N 2.229 122.563 120.400 -0.110 0.000 2.235 198 K HA 0.419 4.736 4.320 -0.004 0.000 0.266 198 K C -0.967 175.504 176.600 -0.216 0.000 0.980 198 K CA -0.596 55.577 56.287 -0.189 0.000 0.849 198 K CB 0.586 32.952 32.500 -0.224 0.000 1.098 198 K HN 0.333 nan 8.250 nan 0.000 0.445 199 L N 4.642 125.710 121.223 -0.258 0.000 2.317 199 L HA 0.420 4.758 4.340 -0.004 0.000 0.281 199 L C -0.939 175.709 176.870 -0.369 0.000 1.024 199 L CA -1.159 53.559 54.840 -0.202 0.000 0.810 199 L CB 0.946 42.935 42.059 -0.116 0.000 1.240 199 L HN 0.573 nan 8.230 nan 0.000 0.427 200 Y N 1.885 122.119 120.300 -0.110 0.000 2.331 200 Y HA 0.519 5.069 4.550 -0.001 0.000 0.338 200 Y C -0.006 175.804 175.900 -0.150 0.000 0.992 200 Y CA -0.617 57.346 58.100 -0.229 0.000 1.121 200 Y CB 1.970 40.333 38.460 -0.163 0.000 1.184 200 Y HN 0.163 nan 8.280 nan 0.000 0.469 201 V N 5.592 125.451 119.914 -0.092 0.000 2.604 201 V HA 0.469 4.587 4.120 -0.004 0.000 0.305 201 V C -0.349 175.780 176.094 0.058 0.000 1.043 201 V CA -1.001 61.293 62.300 -0.010 0.000 0.888 201 V CB 2.054 33.854 31.823 -0.039 0.000 0.995 201 V HN 0.578 nan 8.190 nan 0.000 0.429 202 I N 4.456 125.104 120.570 0.130 0.000 2.378 202 I HA 0.709 4.876 4.170 -0.004 0.000 0.291 202 I C -0.741 175.430 176.117 0.091 0.000 0.992 202 I CA -0.714 60.683 61.300 0.162 0.000 1.154 202 I CB 1.931 40.036 38.000 0.173 0.000 1.315 202 I HN 0.398 nan 8.210 nan 0.000 0.448 203 V N 5.345 125.309 119.914 0.084 0.000 3.048 203 V HA 0.427 4.545 4.120 -0.004 0.000 0.303 203 V C -0.164 175.962 176.094 0.053 0.000 1.214 203 V CA -0.441 61.892 62.300 0.055 0.000 0.984 203 V CB 2.725 34.573 31.823 0.041 0.000 1.054 203 V HN 0.874 nan 8.190 nan 0.000 0.430 204 S N 4.701 120.425 115.700 0.040 0.000 2.576 204 S HA 0.451 4.919 4.470 -0.004 0.000 0.272 204 S C 1.452 176.073 174.600 0.034 0.000 1.352 204 S CA 0.372 58.593 58.200 0.035 0.000 1.021 204 S CB 1.429 64.644 63.200 0.026 0.000 0.887 204 S HN 1.924 nan 8.310 nan 0.000 0.542 205 A N 1.624 124.464 122.820 0.033 0.000 1.892 205 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 205 A C 2.220 179.818 177.584 0.023 0.000 1.188 205 A CA 1.651 53.706 52.037 0.030 0.000 0.631 205 A CB -1.001 18.016 19.000 0.027 0.000 0.822 205 A HN 0.937 nan 8.150 nan 0.000 0.447 206 E N -0.605 119.607 120.200 0.020 0.000 2.118 206 E HA -0.155 4.193 4.350 -0.004 0.000 0.195 206 E C 2.070 178.679 176.600 0.015 0.000 0.992 206 E CA 1.268 57.678 56.400 0.016 0.000 0.804 206 E CB -0.240 29.469 29.700 0.014 0.000 0.741 206 E HN 0.611 nan 8.360 nan 0.000 0.458 207 A N 0.967 123.797 122.820 0.017 0.000 2.238 207 A HA -0.023 4.294 4.320 -0.004 0.000 0.210 207 A C 1.937 179.530 177.584 0.015 0.000 1.179 207 A CA 0.141 52.187 52.037 0.015 0.000 0.827 207 A CB -0.017 18.992 19.000 0.016 0.000 0.856 207 A HN -0.042 nan 8.150 nan 0.000 0.488 208 K N 0.860 121.270 120.400 0.018 0.000 2.009 208 K HA -0.168 4.150 4.320 -0.004 0.000 0.210 208 K C 1.788 178.394 176.600 0.010 0.000 1.049 208 K CA 2.008 58.306 56.287 0.017 0.000 0.929 208 K CB -0.185 32.329 32.500 0.023 0.000 0.714 208 K HN 0.399 nan 8.250 nan 0.000 0.440 209 E N -0.158 120.048 120.200 0.009 0.000 2.077 209 E HA -0.115 4.233 4.350 -0.004 0.000 0.193 209 E C 2.161 178.763 176.600 0.003 0.000 0.989 209 E CA 1.650 58.054 56.400 0.005 0.000 0.800 209 E CB -0.909 28.795 29.700 0.006 0.000 0.746 209 E HN 0.592 nan 8.360 nan 0.000 0.452 210 T N 0.791 115.348 114.554 0.004 0.000 2.708 210 T HA -0.154 4.194 4.350 -0.004 0.000 0.266 210 T C 2.131 176.832 174.700 0.001 0.000 1.037 210 T CA 1.473 63.574 62.100 0.003 0.000 1.146 210 T CB -0.413 68.458 68.868 0.004 0.000 0.865 210 T HN 0.173 nan 8.240 nan 0.000 0.435 211 V N 1.509 121.424 119.914 0.002 0.000 2.343 211 V HA -0.176 3.942 4.120 -0.004 0.000 0.247 211 V C 2.529 178.619 176.094 -0.006 0.000 1.051 211 V CA 1.645 63.944 62.300 -0.001 0.000 1.036 211 V CB -0.594 31.230 31.823 0.002 0.000 0.654 211 V HN 0.535 nan 8.190 nan 0.000 0.451 212 E N -0.125 120.071 120.200 -0.006 0.000 2.077 212 E HA -0.249 4.099 4.350 -0.004 0.000 0.193 212 E C 2.273 178.866 176.600 -0.011 0.000 0.989 212 E CA 1.500 57.894 56.400 -0.011 0.000 0.800 212 E CB -0.121 29.574 29.700 -0.009 0.000 0.746 212 E HN 0.697 nan 8.360 nan 0.000 0.452 213 E N -0.086 120.110 120.200 -0.007 0.000 2.106 213 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 213 E C 2.087 178.683 176.600 -0.007 0.000 0.984 213 E CA 1.237 57.634 56.400 -0.006 0.000 0.806 213 E CB -0.000 29.698 29.700 -0.004 0.000 0.750 213 E HN 0.139 nan 8.360 nan 0.000 0.458 214 T N 1.357 115.907 114.554 -0.007 0.000 2.746 214 T HA -0.102 4.245 4.350 -0.004 0.000 0.267 214 T C 1.900 176.594 174.700 -0.010 0.000 1.039 214 T CA 0.837 62.934 62.100 -0.007 0.000 1.142 214 T CB -0.063 68.802 68.868 -0.005 0.000 0.866 214 T HN 0.080 nan 8.240 nan 0.000 0.444 215 L N -0.223 120.992 121.223 -0.013 0.000 2.127 215 L HA 0.174 4.512 4.340 -0.004 0.000 0.203 215 L C 2.097 178.955 176.870 -0.020 0.000 1.080 215 L CA 1.010 55.839 54.840 -0.019 0.000 0.768 215 L CB -0.195 41.849 42.059 -0.025 0.000 0.924 215 L HN 0.216 nan 8.230 nan 0.000 0.444 216 L N -1.349 119.863 121.223 -0.018 0.000 2.638 216 L HA 0.367 4.704 4.340 -0.004 0.000 0.232 216 L C 0.955 177.817 176.870 -0.014 0.000 1.099 216 L CA 0.196 55.025 54.840 -0.018 0.000 0.883 216 L CB 0.115 42.162 42.059 -0.020 0.000 1.136 216 L HN 0.362 nan 8.230 nan 0.000 0.492 217 G N 0.000 108.793 108.800 -0.011 0.000 5.446 217 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 217 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 217 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925