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 3l82_1_B DATA FIRST_RESID 164 DATA SEQUENCE VTSFLHSLII QNEPRFAXFG PGLEELNTSL VLSLXSSEEL CPTAGLPQRQ DATA SEQUENCE IDGIGSGVNF QLNNQHKFNI LILYSTXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPQIQKVC EVVDGFIYVA NAEAHKRHEW QDEFSHIXAX DATA SEQUENCE TDPAFGSSGR PLLVLSCISQ GDVKRXPCFY LAHELHLNLL NHPWLVQDTE DATA SEQUENCE AETLTGFLNG IEWILEEVES K 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 164 V HA 0.000 nan 4.120 nan 0.000 0.244 164 V C 0.000 175.887 176.094 -0.346 0.000 1.182 164 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 164 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 165 T N -0.965 113.438 114.554 -0.253 0.000 3.113 165 T HA 0.272 4.626 4.350 0.008 0.000 0.263 165 T C 0.709 175.167 174.700 -0.402 0.000 1.143 165 T CA 1.143 63.069 62.100 -0.291 0.000 1.090 165 T CB -0.340 68.439 68.868 -0.149 0.000 0.922 165 T HN 1.492 nan 8.240 nan 0.000 0.521 166 S N -0.488 114.951 115.700 -0.436 0.000 2.776 166 S HA 0.561 5.035 4.470 0.008 0.000 0.284 166 S C -0.309 174.142 174.600 -0.248 0.000 1.160 166 S CA -0.921 57.086 58.200 -0.322 0.000 1.051 166 S CB 0.261 63.410 63.200 -0.086 0.000 1.037 166 S HN 0.296 nan 8.310 nan 0.000 0.485 167 F N 3.148 123.121 119.950 0.038 0.000 2.582 167 F HA 0.345 4.877 4.527 0.008 0.000 0.290 167 F C 1.422 177.242 175.800 0.033 0.000 1.115 167 F CA -0.018 57.999 58.000 0.029 0.000 1.445 167 F CB 0.385 39.397 39.000 0.020 0.000 1.126 167 F HN 0.406 nan 8.300 nan 0.000 0.574 168 L N -1.323 120.019 121.223 0.199 0.000 2.858 168 L HA 0.210 4.554 4.340 0.008 0.000 0.251 168 L C 0.018 176.967 176.870 0.131 0.000 1.149 168 L CA 0.049 54.975 54.840 0.143 0.000 0.955 168 L CB 0.139 42.276 42.059 0.130 0.000 1.289 168 L HN 0.147 nan 8.230 nan 0.000 0.542 169 H N 0.791 119.874 119.070 0.022 0.000 2.622 169 H HA 0.349 4.910 4.556 0.008 0.000 0.363 169 H C -0.422 174.908 175.328 0.002 0.000 1.151 169 H CA -0.417 55.634 56.048 0.005 0.000 1.184 169 H CB 2.355 32.111 29.762 -0.010 0.000 1.643 169 H HN 0.074 nan 8.280 nan 0.000 0.531 170 S N 3.850 119.302 115.700 -0.415 0.000 2.584 170 S HA 0.255 4.730 4.470 0.008 0.000 0.270 170 S C 0.453 175.052 174.600 -0.001 0.000 1.346 170 S CA -0.710 57.376 58.200 -0.190 0.000 1.018 170 S CB 0.644 63.699 63.200 -0.241 0.000 0.899 170 S HN 0.448 nan 8.310 nan 0.000 0.542 171 L N 0.927 122.161 121.223 0.018 0.000 2.448 171 L HA 0.478 4.823 4.340 0.008 0.000 0.258 171 L C 0.391 177.286 176.870 0.043 0.000 1.104 171 L CA -1.169 53.701 54.840 0.049 0.000 0.800 171 L CB 0.218 42.292 42.059 0.025 0.000 1.241 171 L HN 0.626 nan 8.230 nan 0.000 0.472 172 I N 1.601 122.194 120.570 0.038 0.000 2.598 172 I HA 0.016 4.191 4.170 0.008 0.000 0.284 172 I C 0.351 176.477 176.117 0.015 0.000 1.140 172 I CA 0.153 61.470 61.300 0.028 0.000 1.420 172 I CB 0.180 38.191 38.000 0.018 0.000 1.387 172 I HN 0.321 nan 8.210 nan 0.000 0.553 173 I N 6.935 127.511 120.570 0.011 0.000 2.775 173 I HA -0.092 4.083 4.170 0.008 0.000 0.290 173 I C 0.457 176.574 176.117 0.000 0.000 1.203 173 I CA 0.729 62.031 61.300 0.003 0.000 1.433 173 I CB 0.018 38.017 38.000 -0.001 0.000 1.354 173 I HN 0.592 nan 8.210 nan 0.000 0.579 174 Q N 5.774 125.573 119.800 -0.002 0.000 2.339 174 Q HA 0.337 4.682 4.340 0.008 0.000 0.268 174 Q C -0.957 175.038 176.000 -0.009 0.000 1.027 174 Q CA -0.757 55.044 55.803 -0.004 0.000 0.759 174 Q CB 1.708 30.445 28.738 -0.000 0.000 1.244 174 Q HN 0.536 nan 8.270 nan 0.000 0.464 175 N N 2.393 121.084 118.700 -0.015 0.000 2.524 175 N HA 0.054 4.798 4.740 0.008 0.000 0.283 175 N C -0.273 175.222 175.510 -0.026 0.000 1.142 175 N CA -0.187 52.850 53.050 -0.020 0.000 0.984 175 N CB 1.031 39.503 38.487 -0.026 0.000 1.155 175 N HN 0.575 nan 8.380 nan 0.000 0.467 176 E N 0.876 121.064 120.200 -0.020 0.000 2.508 176 E HA 0.047 4.401 4.350 0.008 0.000 0.266 176 E C -2.269 174.294 176.600 -0.063 0.000 1.010 176 E CA -1.054 55.338 56.400 -0.013 0.000 0.955 176 E CB -0.447 29.260 29.700 0.011 0.000 0.946 176 E HN 0.237 nan 8.360 nan 0.000 0.454 177 P HA -0.017 nan 4.420 nan 0.000 0.264 177 P C -0.883 176.124 177.300 -0.489 0.000 1.183 177 P CA 0.452 63.382 63.100 -0.283 0.000 0.763 177 P CB 0.484 32.033 31.700 -0.252 0.000 0.807 178 R N 2.661 122.806 120.500 -0.591 0.000 2.670 178 R HA 0.674 5.019 4.340 0.008 0.000 0.289 178 R C -0.636 175.277 176.300 -0.644 0.000 0.965 178 R CA -0.598 55.208 56.100 -0.491 0.000 0.899 178 R CB 1.618 31.791 30.300 -0.211 0.000 1.173 178 R HN 0.403 nan 8.270 nan 0.000 0.456 179 F N 0.107 120.081 119.950 0.040 0.000 2.588 179 F HA 0.671 5.202 4.527 0.007 0.000 0.314 179 F C 0.246 176.025 175.800 -0.034 0.000 1.069 179 F CA -1.107 56.880 58.000 -0.022 0.000 0.931 179 F CB 2.038 41.063 39.000 0.043 0.000 1.260 179 F HN 0.533 nan 8.300 nan 0.000 0.465 183 G N 0.041 108.735 108.800 -0.177 0.000 2.316 183 G HA2 0.353 4.317 3.960 0.008 0.000 0.468 183 G HA3 0.353 4.317 3.960 0.008 0.000 0.468 183 G C -3.113 171.619 174.900 -0.280 0.000 1.523 183 G CA -0.378 44.441 45.100 -0.469 0.000 0.972 183 G HN 0.578 nan 8.290 nan 0.000 0.667 184 P HA -0.029 nan 4.420 nan 0.000 0.218 184 P C 1.957 179.180 177.300 -0.129 0.000 1.146 184 P CA 1.859 64.876 63.100 -0.138 0.000 0.813 184 P CB 0.136 31.775 31.700 -0.102 0.000 0.778 185 G N -0.657 108.030 108.800 -0.188 0.000 2.559 185 G HA2 -0.152 3.812 3.960 0.008 0.000 0.216 185 G HA3 -0.152 3.812 3.960 0.008 0.000 0.216 185 G C 1.111 175.965 174.900 -0.077 0.000 1.126 185 G CA 0.169 45.194 45.100 -0.125 0.000 0.778 185 G HN 0.276 nan 8.290 nan 0.000 0.543 186 L N 0.209 121.388 121.223 -0.073 0.000 2.612 186 L HA 0.219 4.564 4.340 0.008 0.000 0.230 186 L C 2.014 178.937 176.870 0.088 0.000 1.140 186 L CA 0.673 55.520 54.840 0.011 0.000 0.896 186 L CB -0.071 41.973 42.059 -0.024 0.000 1.065 186 L HN 0.516 nan 8.230 nan 0.000 0.447 187 E N -1.947 118.275 120.200 0.037 0.000 2.652 187 E HA -0.005 4.350 4.350 0.008 0.000 0.197 187 E C 1.125 177.731 176.600 0.010 0.000 0.936 187 E CA -0.141 56.283 56.400 0.042 0.000 1.638 187 E CB -0.084 29.648 29.700 0.054 0.000 1.884 187 E HN 0.291 nan 8.360 nan 0.000 1.005 188 E N 1.365 121.558 120.200 -0.013 0.000 2.427 188 E HA 0.122 4.477 4.350 0.008 0.000 0.196 188 E C 0.252 176.848 176.600 -0.006 0.000 1.028 188 E CA 0.243 56.630 56.400 -0.023 0.000 0.864 188 E CB 0.269 29.933 29.700 -0.060 0.000 0.813 188 E HN 0.247 nan 8.360 nan 0.000 0.514 189 L N 1.397 122.619 121.223 -0.000 0.000 2.326 189 L HA 0.125 4.470 4.340 0.008 0.000 0.278 189 L C 1.453 178.334 176.870 0.019 0.000 1.092 189 L CA -0.135 54.713 54.840 0.014 0.000 0.810 189 L CB 0.721 42.785 42.059 0.008 0.000 1.153 189 L HN 0.070 nan 8.230 nan 0.000 0.439 190 N N 0.732 119.448 118.700 0.027 0.000 2.149 190 N HA -0.109 4.636 4.740 0.008 0.000 0.188 190 N C -0.010 175.508 175.510 0.013 0.000 1.019 190 N CA 0.790 53.851 53.050 0.019 0.000 0.857 190 N CB 0.330 38.829 38.487 0.020 0.000 0.997 190 N HN 0.614 nan 8.380 nan 0.000 0.426 191 T N -0.073 114.490 114.554 0.015 0.000 2.771 191 T HA 0.148 4.502 4.350 0.008 0.000 0.281 191 T C -0.590 174.116 174.700 0.011 0.000 0.982 191 T CA -0.503 61.603 62.100 0.010 0.000 0.978 191 T CB 1.769 70.643 68.868 0.010 0.000 0.930 191 T HN -0.042 nan 8.240 nan 0.000 0.447 192 S N 2.537 118.244 115.700 0.012 0.000 2.510 192 S HA 0.125 4.599 4.470 0.008 0.000 0.279 192 S C 1.228 175.835 174.600 0.011 0.000 1.284 192 S CA -0.767 57.445 58.200 0.020 0.000 1.059 192 S CB 0.089 63.304 63.200 0.026 0.000 0.901 192 S HN 0.615 nan 8.310 nan 0.000 0.491 193 L N 7.419 128.647 121.223 0.008 0.000 2.072 193 L HA 0.071 4.416 4.340 0.008 0.000 0.205 193 L C 2.094 178.948 176.870 -0.026 0.000 1.079 193 L CA 1.751 56.577 54.840 -0.024 0.000 0.752 193 L CB -0.735 41.305 42.059 -0.031 0.000 0.906 193 L HN 0.625 nan 8.230 nan 0.000 0.436 194 V N -0.304 119.628 119.914 0.030 0.000 2.407 194 V HA -0.291 3.834 4.120 0.008 0.000 0.248 194 V C 2.618 178.745 176.094 0.056 0.000 1.055 194 V CA 1.848 64.188 62.300 0.067 0.000 1.049 194 V CB -0.610 31.310 31.823 0.162 0.000 0.662 194 V HN 0.428 nan 8.190 nan 0.000 0.455 195 L N -0.133 121.114 121.223 0.040 0.000 2.027 195 L HA -0.146 4.198 4.340 0.008 0.000 0.206 195 L C 2.628 179.505 176.870 0.012 0.000 1.074 195 L CA 1.789 56.644 54.840 0.026 0.000 0.745 195 L CB -0.403 41.666 42.059 0.016 0.000 0.898 195 L HN 0.374 nan 8.230 nan 0.000 0.433 196 S N -0.240 115.456 115.700 -0.005 0.000 2.402 196 S HA -0.055 4.420 4.470 0.008 0.000 0.229 196 S C 1.107 175.692 174.600 -0.026 0.000 1.021 196 S CA 0.524 58.713 58.200 -0.018 0.000 0.974 196 S CB -0.254 62.926 63.200 -0.034 0.000 0.800 196 S HN 0.156 nan 8.310 nan 0.000 0.484 200 S N 0.424 116.138 115.700 0.025 0.000 2.636 200 S HA 0.802 5.276 4.470 0.008 0.000 0.268 200 S C -1.763 172.867 174.600 0.049 0.000 1.159 200 S CA -0.743 57.476 58.200 0.032 0.000 0.815 200 S CB 1.815 65.032 63.200 0.029 0.000 1.130 200 S HN 0.100 nan 8.310 nan 0.000 0.471 201 E N -0.229 120.004 120.200 0.055 0.000 2.447 201 E HA 0.565 4.919 4.350 0.008 0.000 0.258 201 E C -0.603 176.052 176.600 0.092 0.000 0.916 201 E CA -0.838 55.605 56.400 0.071 0.000 0.846 201 E CB 1.443 31.174 29.700 0.050 0.000 1.517 201 E HN 0.872 nan 8.360 nan 0.000 0.418 202 E N -0.937 119.321 120.200 0.097 0.000 4.146 202 E HA -0.136 4.219 4.350 0.008 0.000 0.388 202 E C -0.367 176.323 176.600 0.151 0.000 0.536 202 E CA 0.408 56.875 56.400 0.110 0.000 1.655 202 E CB -0.651 29.116 29.700 0.111 0.000 1.924 202 E HN 0.301 nan 8.360 nan 0.000 0.422 203 L N 1.461 122.789 121.223 0.174 0.000 2.317 203 L HA 0.424 4.768 4.340 0.008 0.000 0.281 203 L C -0.017 176.947 176.870 0.156 0.000 1.024 203 L CA -0.699 54.291 54.840 0.250 0.000 0.810 203 L CB 1.533 43.814 42.059 0.370 0.000 1.240 203 L HN 0.107 nan 8.230 nan 0.000 0.427 204 C N 3.614 122.977 119.300 0.105 0.000 2.503 204 C HA 0.263 4.728 4.460 0.008 0.000 0.356 204 C C -1.968 172.930 174.990 -0.153 0.000 1.168 204 C CA -1.577 57.436 59.018 -0.008 0.000 1.655 204 C CB -0.719 27.019 27.740 -0.003 0.000 1.660 204 C HN 0.452 nan 8.230 nan 0.000 0.484 205 P HA 0.183 nan 4.420 nan 0.000 0.266 205 P C -0.150 176.951 177.300 -0.332 0.000 1.215 205 P CA 1.061 63.835 63.100 -0.542 0.000 0.763 205 P CB 0.941 32.371 31.700 -0.451 0.000 0.806 206 T N 1.645 115.988 114.554 -0.351 0.000 2.896 206 T HA 0.570 4.924 4.350 0.008 0.000 0.297 206 T C -0.250 174.335 174.700 -0.191 0.000 1.108 206 T CA -0.393 61.581 62.100 -0.209 0.000 1.004 206 T CB 1.768 70.542 68.868 -0.157 0.000 1.159 206 T HN 0.420 nan 8.240 nan 0.000 0.499 207 A N 0.980 123.727 122.820 -0.123 0.000 2.425 207 A HA 0.652 4.976 4.320 0.008 0.000 0.242 207 A C 0.878 178.412 177.584 -0.084 0.000 1.077 207 A CA -0.049 51.933 52.037 -0.091 0.000 0.781 207 A CB -0.280 18.684 19.000 -0.061 0.000 1.020 207 A HN 0.981 nan 8.150 nan 0.000 0.494 208 G N -0.166 108.596 108.800 -0.063 0.000 2.507 208 G HA2 0.491 4.456 3.960 0.008 0.000 0.271 208 G HA3 0.491 4.456 3.960 0.008 0.000 0.271 208 G C -0.148 174.728 174.900 -0.040 0.000 1.189 208 G CA -0.811 44.258 45.100 -0.052 0.000 0.859 208 G HN 0.726 nan 8.290 nan 0.000 0.542 209 L N 1.912 123.113 121.223 -0.037 0.000 2.367 209 L HA 0.151 4.496 4.340 0.008 0.000 0.275 209 L C -1.316 175.540 176.870 -0.024 0.000 1.129 209 L CA -1.472 53.350 54.840 -0.030 0.000 0.839 209 L CB 1.701 43.742 42.059 -0.029 0.000 1.133 209 L HN 0.376 nan 8.230 nan 0.000 0.453 210 P HA -0.226 nan 4.420 nan 0.000 0.217 210 P C 1.226 178.517 177.300 -0.015 0.000 1.148 210 P CA 1.046 64.136 63.100 -0.016 0.000 0.828 210 P CB 0.090 31.781 31.700 -0.015 0.000 0.783 211 Q N -0.103 119.688 119.800 -0.016 0.000 2.124 211 Q HA -0.139 4.206 4.340 0.008 0.000 0.202 211 Q C 1.570 177.561 176.000 -0.016 0.000 0.977 211 Q CA 1.458 57.252 55.803 -0.015 0.000 0.850 211 Q CB -1.074 27.655 28.738 -0.015 0.000 0.901 211 Q HN 0.365 nan 8.270 nan 0.000 0.429 212 R N 1.204 121.692 120.500 -0.019 0.000 2.340 212 R HA 0.107 4.451 4.340 0.008 0.000 0.215 212 R C 0.241 176.530 176.300 -0.018 0.000 1.017 212 R CA -0.136 55.952 56.100 -0.021 0.000 1.111 212 R CB -0.008 30.277 30.300 -0.025 0.000 1.049 212 R HN 0.416 nan 8.270 nan 0.000 0.490 213 Q N 0.787 120.577 119.800 -0.015 0.000 2.330 213 Q HA 0.105 4.449 4.340 0.008 0.000 0.279 213 Q C -0.214 175.777 176.000 -0.014 0.000 1.024 213 Q CA 0.547 56.343 55.803 -0.013 0.000 0.900 213 Q CB 0.906 29.638 28.738 -0.011 0.000 1.221 213 Q HN 0.247 nan 8.270 nan 0.000 0.396 214 I N 3.793 124.355 120.570 -0.013 0.000 2.555 214 I HA 0.082 4.256 4.170 0.008 0.000 0.275 214 I C -0.775 175.333 176.117 -0.015 0.000 1.082 214 I CA -0.649 60.641 61.300 -0.018 0.000 1.167 214 I CB 0.821 38.807 38.000 -0.024 0.000 1.312 214 I HN 0.541 nan 8.210 nan 0.000 0.493 215 D N 5.406 125.798 120.400 -0.013 0.000 6.321 215 D HA -0.210 4.435 4.640 0.008 0.000 0.124 215 D C 1.367 177.662 176.300 -0.008 0.000 1.040 215 D CA 1.808 55.802 54.000 -0.010 0.000 0.707 215 D CB 0.223 41.016 40.800 -0.012 0.000 1.390 215 D HN 1.012 nan 8.370 nan 0.000 0.789 216 G N 1.920 110.718 108.800 -0.003 0.000 2.196 216 G HA2 -0.352 3.613 3.960 0.008 0.000 0.268 216 G HA3 -0.352 3.613 3.960 0.008 0.000 0.268 216 G C 0.989 175.893 174.900 0.007 0.000 0.975 216 G CA 0.698 45.799 45.100 0.001 0.000 0.648 216 G HN 0.608 nan 8.290 nan 0.000 0.538 217 I N -0.673 119.900 120.570 0.005 0.000 3.673 217 I HA 0.504 4.679 4.170 0.008 0.000 0.281 217 I C 1.572 177.699 176.117 0.018 0.000 1.182 217 I CA 0.895 62.203 61.300 0.013 0.000 1.391 217 I CB 0.577 38.579 38.000 0.004 0.000 1.383 217 I HN 0.893 nan 8.210 nan 0.000 0.456 218 G N 1.123 109.928 108.800 0.008 0.000 2.352 218 G HA2 -0.173 3.792 3.960 0.008 0.000 0.324 218 G HA3 -0.173 3.792 3.960 0.008 0.000 0.324 218 G C 0.110 175.011 174.900 0.002 0.000 1.249 218 G CA -0.011 45.093 45.100 0.007 0.000 1.053 218 G HN 0.247 nan 8.290 nan 0.000 0.492 219 S N -0.279 115.421 115.700 -0.001 0.000 2.593 219 S HA 0.568 5.043 4.470 0.008 0.000 0.236 219 S C 1.598 176.197 174.600 -0.002 0.000 0.991 219 S CA 1.008 59.204 58.200 -0.007 0.000 0.963 219 S CB 0.319 63.509 63.200 -0.016 0.000 0.865 219 S HN 2.819 nan 8.310 nan 0.000 0.488 220 G N 1.001 109.810 108.800 0.014 0.000 2.697 220 G HA2 -0.146 3.819 3.960 0.008 0.000 0.240 220 G HA3 -0.146 3.819 3.960 0.008 0.000 0.240 220 G C -0.658 174.247 174.900 0.009 0.000 1.346 220 G CA -0.369 44.751 45.100 0.035 0.000 0.887 220 G HN 1.004 nan 8.290 nan 0.000 0.569 221 V N 1.558 121.491 119.914 0.030 0.000 2.555 221 V HA 0.555 4.680 4.120 0.008 0.000 0.302 221 V C -0.109 175.886 176.094 -0.164 0.000 1.038 221 V CA -1.140 61.102 62.300 -0.097 0.000 0.887 221 V CB 1.889 33.658 31.823 -0.090 0.000 0.991 221 V HN 0.738 nan 8.190 nan 0.000 0.434 222 N N 2.847 121.333 118.700 -0.356 0.000 2.443 222 N HA 0.711 5.455 4.740 0.008 0.000 0.295 222 N C -1.039 174.090 175.510 -0.634 0.000 1.076 222 N CA -0.139 52.711 53.050 -0.334 0.000 0.919 222 N CB 1.931 40.287 38.487 -0.218 0.000 1.176 222 N HN 0.460 nan 8.380 nan 0.000 0.487 223 F N -0.405 119.260 119.950 -0.475 0.000 2.706 223 F HA 0.472 5.004 4.527 0.007 0.000 0.328 223 F C -0.119 175.373 175.800 -0.514 0.000 1.123 223 F CA -0.764 56.931 58.000 -0.507 0.000 0.978 223 F CB 1.416 40.010 39.000 -0.678 0.000 1.404 223 F HN 0.334 nan 8.300 nan 0.000 0.497 224 Q N -0.291 119.542 119.800 0.056 0.000 2.578 224 Q HA 0.515 4.859 4.340 0.008 0.000 0.284 224 Q C -1.543 174.669 176.000 0.353 0.000 0.960 224 Q CA -0.801 55.124 55.803 0.204 0.000 0.809 224 Q CB 2.087 30.898 28.738 0.121 0.000 1.462 224 Q HN 0.656 nan 8.270 nan 0.000 0.392 225 L N 0.528 121.982 121.223 0.385 0.000 2.221 225 L HA 0.161 4.506 4.340 0.008 0.000 0.202 225 L C 0.367 177.375 176.870 0.229 0.000 1.074 225 L CA 1.315 56.335 54.840 0.300 0.000 0.795 225 L CB -0.084 42.114 42.059 0.232 0.000 0.960 225 L HN 0.915 nan 8.230 nan 0.000 0.458 226 N N -2.247 116.603 118.700 0.250 0.000 2.550 226 N HA 0.087 4.832 4.740 0.008 0.000 0.277 226 N C -0.106 175.487 175.510 0.139 0.000 1.595 226 N CA -0.062 53.102 53.050 0.189 0.000 0.888 226 N CB -0.423 38.188 38.487 0.206 0.000 1.424 226 N HN 0.134 nan 8.380 nan 0.000 0.501 227 N N -0.984 117.782 118.700 0.111 0.000 2.885 227 N HA -0.259 4.485 4.740 0.008 0.000 0.215 227 N C 0.109 175.624 175.510 0.009 0.000 0.893 227 N CA 1.680 54.762 53.050 0.053 0.000 1.147 227 N CB -0.958 37.551 38.487 0.037 0.000 0.967 227 N HN 0.330 nan 8.380 nan 0.000 0.601 228 Q N 0.210 119.993 119.800 -0.028 0.000 2.198 228 Q HA 0.213 4.557 4.340 0.008 0.000 0.209 228 Q C -0.735 174.955 176.000 -0.518 0.000 0.848 228 Q CA 0.456 56.113 55.803 -0.242 0.000 0.974 228 Q CB 0.389 28.946 28.738 -0.302 0.000 1.115 228 Q HN 0.632 nan 8.270 nan 0.000 0.494 229 H N -0.402 118.730 119.070 0.103 0.000 3.162 229 H HA 0.357 4.918 4.556 0.008 0.000 0.309 229 H C -0.872 174.592 175.328 0.227 0.000 1.156 229 H CA -0.326 55.810 56.048 0.148 0.000 1.586 229 H CB 0.870 30.720 29.762 0.147 0.000 1.740 229 H HN -0.165 nan 8.280 nan 0.000 0.525 230 K N 2.599 123.166 120.400 0.279 0.000 2.267 230 K HA 0.662 4.986 4.320 0.008 0.000 0.246 230 K C -1.092 175.711 176.600 0.338 0.000 0.954 230 K CA -0.968 55.460 56.287 0.236 0.000 0.824 230 K CB 2.097 34.642 32.500 0.076 0.000 1.167 230 K HN 0.323 nan 8.250 nan 0.000 0.431 231 F N -1.310 118.730 119.950 0.149 0.000 2.686 231 F HA 0.556 5.088 4.527 0.007 0.000 0.311 231 F C -1.323 174.569 175.800 0.153 0.000 1.128 231 F CA -1.220 56.843 58.000 0.105 0.000 0.946 231 F CB 1.298 40.418 39.000 0.199 0.000 1.336 231 F HN 0.428 nan 8.300 nan 0.000 0.457 232 N N 0.436 119.213 118.700 0.128 0.000 2.238 232 N HA 0.763 5.508 4.740 0.008 0.000 0.302 232 N C -1.913 173.735 175.510 0.230 0.000 1.072 232 N CA -0.545 52.567 53.050 0.103 0.000 0.792 232 N CB 2.005 40.494 38.487 0.003 0.000 1.425 232 N HN 0.737 nan 8.380 nan 0.000 0.478 233 I N 2.679 123.430 120.570 0.302 0.000 2.533 233 I HA 0.319 4.494 4.170 0.008 0.000 0.290 233 I C -0.898 175.346 176.117 0.211 0.000 1.056 233 I CA -0.784 60.712 61.300 0.327 0.000 1.057 233 I CB 1.906 40.178 38.000 0.453 0.000 1.240 233 I HN 0.345 nan 8.210 nan 0.000 0.423 234 L N 6.969 128.282 121.223 0.150 0.000 2.264 234 L HA 0.512 4.857 4.340 0.008 0.000 0.287 234 L C -0.254 176.670 176.870 0.091 0.000 1.039 234 L CA -0.384 54.513 54.840 0.095 0.000 0.829 234 L CB 0.642 42.728 42.059 0.045 0.000 1.211 234 L HN 0.427 nan 8.230 nan 0.000 0.427 235 I N 4.854 125.469 120.570 0.075 0.000 2.395 235 I HA 0.282 4.457 4.170 0.008 0.000 0.289 235 I C -0.280 175.787 176.117 -0.082 0.000 1.023 235 I CA -0.202 61.084 61.300 -0.023 0.000 1.350 235 I CB 0.883 38.868 38.000 -0.024 0.000 1.409 235 I HN 0.429 nan 8.210 nan 0.000 0.507 236 L N 6.833 127.956 121.223 -0.167 0.000 2.376 236 L HA 0.342 4.687 4.340 0.008 0.000 0.275 236 L C -0.893 175.862 176.870 -0.191 0.000 0.987 236 L CA -0.631 54.158 54.840 -0.085 0.000 0.828 236 L CB 1.249 43.317 42.059 0.015 0.000 1.249 236 L HN 0.508 nan 8.230 nan 0.000 0.409 237 Y N 0.957 121.300 120.300 0.070 0.000 2.683 237 Y HA 0.284 4.838 4.550 0.006 0.000 0.297 237 Y C 0.550 176.477 175.900 0.045 0.000 1.147 237 Y CA -0.501 57.633 58.100 0.056 0.000 1.274 237 Y CB 0.470 38.952 38.460 0.036 0.000 1.143 237 Y HN 0.586 nan 8.280 nan 0.000 0.527 238 S N -1.812 113.973 115.700 0.142 0.000 2.590 238 S HA 0.463 4.938 4.470 0.008 0.000 0.286 238 S C -0.360 174.276 174.600 0.060 0.000 1.147 238 S CA -0.715 57.544 58.200 0.099 0.000 0.963 238 S CB 0.844 64.102 63.200 0.096 0.000 1.124 238 S HN 0.215 nan 8.310 nan 0.000 0.458 278 Q N -0.006 119.766 119.800 -0.047 0.000 2.226 278 Q HA 0.172 4.517 4.340 0.008 0.000 0.199 278 Q C 2.171 178.120 176.000 -0.085 0.000 0.945 278 Q CA 0.835 56.606 55.803 -0.054 0.000 0.861 278 Q CB 0.181 28.901 28.738 -0.031 0.000 0.953 278 Q HN 0.330 nan 8.270 nan 0.000 0.490 279 I N 2.458 122.976 120.570 -0.088 0.000 2.315 279 I HA -0.303 3.872 4.170 0.008 0.000 0.251 279 I C 2.343 178.339 176.117 -0.202 0.000 1.125 279 I CA 1.258 62.490 61.300 -0.114 0.000 1.392 279 I CB -0.646 37.296 38.000 -0.098 0.000 1.065 279 I HN 0.188 nan 8.210 nan 0.000 0.424 280 Q N 0.863 120.493 119.800 -0.284 0.000 2.135 280 Q HA -0.275 4.070 4.340 0.008 0.000 0.204 280 Q C 2.174 177.918 176.000 -0.428 0.000 0.981 280 Q CA 1.614 57.073 55.803 -0.573 0.000 0.856 280 Q CB -0.877 27.536 28.738 -0.543 0.000 0.902 280 Q HN 0.563 nan 8.270 nan 0.000 0.425 281 K N 0.899 121.165 120.400 -0.224 0.000 2.209 281 K HA -0.073 4.251 4.320 0.008 0.000 0.204 281 K C 2.039 178.568 176.600 -0.119 0.000 1.048 281 K CA 0.835 57.040 56.287 -0.136 0.000 0.940 281 K CB 0.202 32.652 32.500 -0.082 0.000 0.729 281 K HN 0.067 nan 8.250 nan 0.000 0.451 282 V N 0.648 120.483 119.914 -0.132 0.000 2.270 282 V HA -0.297 3.828 4.120 0.008 0.000 0.245 282 V C 2.339 178.362 176.094 -0.118 0.000 1.043 282 V CA 1.626 63.860 62.300 -0.111 0.000 1.014 282 V CB -0.609 31.152 31.823 -0.102 0.000 0.645 282 V HN 0.468 nan 8.190 nan 0.000 0.447 283 C N 0.190 119.417 119.300 -0.123 0.000 2.400 283 C HA -0.144 4.320 4.460 0.008 0.000 0.291 283 C C 2.507 177.569 174.990 0.119 0.000 1.372 283 C CA 1.010 60.054 59.018 0.044 0.000 1.800 283 C CB -1.395 26.344 27.740 -0.001 0.000 1.869 283 C HN 0.649 nan 8.230 nan 0.000 0.533 284 E N -0.521 119.685 120.200 0.011 0.000 2.162 284 E HA -0.058 4.296 4.350 0.008 0.000 0.193 284 E C 2.223 178.847 176.600 0.041 0.000 0.953 284 E CA 0.539 56.985 56.400 0.075 0.000 0.849 284 E CB -0.202 29.526 29.700 0.048 0.000 0.810 284 E HN 0.435 nan 8.360 nan 0.000 0.470 285 V N 1.078 120.985 119.914 -0.012 0.000 2.591 285 V HA 0.005 4.129 4.120 0.008 0.000 0.249 285 V C 1.091 177.157 176.094 -0.046 0.000 1.053 285 V CA 0.465 62.751 62.300 -0.024 0.000 1.068 285 V CB 0.527 32.327 31.823 -0.039 0.000 0.689 285 V HN 0.004 nan 8.190 nan 0.000 0.462 286 V N 1.498 121.362 119.914 -0.083 0.000 2.843 286 V HA 0.070 4.195 4.120 0.008 0.000 0.305 286 V C 1.207 177.255 176.094 -0.076 0.000 1.065 286 V CA 0.943 63.161 62.300 -0.136 0.000 1.116 286 V CB 1.113 32.775 31.823 -0.269 0.000 0.968 286 V HN 0.605 nan 8.190 nan 0.000 0.487 287 D N 3.826 124.182 120.400 -0.074 0.000 2.327 287 D HA 0.218 4.862 4.640 0.008 0.000 0.205 287 D C 0.481 176.904 176.300 0.205 0.000 0.989 287 D CA 1.159 55.182 54.000 0.038 0.000 0.873 287 D CB 0.926 41.705 40.800 -0.035 0.000 0.955 287 D HN 0.723 nan 8.370 nan 0.000 0.515 288 G N -0.182 108.788 108.800 0.283 0.000 2.677 288 G HA2 0.473 4.437 3.960 0.008 0.000 0.291 288 G HA3 0.473 4.437 3.960 0.008 0.000 0.291 288 G C -1.732 173.277 174.900 0.181 0.000 1.435 288 G CA -0.731 44.611 45.100 0.404 0.000 0.826 288 G HN -0.124 nan 8.290 nan 0.000 0.491 289 F N -0.389 119.688 119.950 0.212 0.000 2.492 289 F HA 0.728 5.259 4.527 0.007 0.000 0.327 289 F C 0.372 176.247 175.800 0.124 0.000 1.079 289 F CA -0.963 57.171 58.000 0.224 0.000 0.967 289 F CB 2.349 41.490 39.000 0.235 0.000 1.169 289 F HN 0.142 nan 8.300 nan 0.000 0.472 290 I N 2.793 123.529 120.570 0.277 0.000 2.468 290 I HA 0.192 4.366 4.170 0.008 0.000 0.284 290 I C -1.536 174.532 176.117 -0.082 0.000 1.038 290 I CA -0.734 60.611 61.300 0.074 0.000 1.083 290 I CB 1.617 39.620 38.000 0.005 0.000 1.223 290 I HN 0.547 nan 8.210 nan 0.000 0.443 291 Y N 7.068 127.200 120.300 -0.279 0.000 2.335 291 Y HA 0.530 5.083 4.550 0.006 0.000 0.339 291 Y C -0.520 175.212 175.900 -0.280 0.000 0.987 291 Y CA -0.658 57.131 58.100 -0.520 0.000 1.140 291 Y CB 1.222 39.429 38.460 -0.422 0.000 1.173 291 Y HN 0.246 nan 8.280 nan 0.000 0.486 292 V N 6.930 126.418 119.914 -0.710 0.000 2.348 292 V HA 0.621 4.746 4.120 0.008 0.000 0.270 292 V C 0.235 175.976 176.094 -0.587 0.000 1.037 292 V CA -0.543 61.485 62.300 -0.453 0.000 0.872 292 V CB 0.257 31.910 31.823 -0.283 0.000 1.002 292 V HN 0.901 nan 8.190 nan 0.000 0.464 293 A N 4.085 126.711 122.820 -0.323 0.000 2.295 293 A HA 0.653 4.978 4.320 0.008 0.000 0.318 293 A C 0.091 177.652 177.584 -0.039 0.000 1.134 293 A CA -0.635 51.308 52.037 -0.156 0.000 0.827 293 A CB 0.737 19.791 19.000 0.091 0.000 1.136 293 A HN 0.712 nan 8.150 nan 0.000 0.493 294 N N 1.177 119.893 118.700 0.027 0.000 2.437 294 N HA 0.404 5.149 4.740 0.008 0.000 0.243 294 N C 0.167 175.757 175.510 0.134 0.000 1.041 294 N CA 0.292 53.360 53.050 0.031 0.000 0.940 294 N CB 1.167 39.627 38.487 -0.046 0.000 1.133 294 N HN 0.581 nan 8.380 nan 0.000 0.506 295 A N 3.483 126.359 122.820 0.094 0.000 2.507 295 A HA 0.158 4.483 4.320 0.008 0.000 0.270 295 A C 0.240 177.874 177.584 0.083 0.000 1.318 295 A CA -0.311 51.799 52.037 0.123 0.000 0.924 295 A CB -0.258 18.799 19.000 0.095 0.000 1.061 295 A HN 0.691 nan 8.150 nan 0.000 0.516 296 E N 0.089 120.301 120.200 0.021 0.000 2.316 296 E HA 0.358 4.713 4.350 0.008 0.000 0.275 296 E C 1.197 177.756 176.600 -0.068 0.000 1.029 296 E CA 0.089 56.471 56.400 -0.029 0.000 0.871 296 E CB 1.144 30.785 29.700 -0.098 0.000 1.022 296 E HN 0.353 nan 8.360 nan 0.000 0.418 297 A N 4.267 127.097 122.820 0.018 0.000 1.883 297 A HA -0.242 4.083 4.320 0.008 0.000 0.217 297 A C 1.846 179.432 177.584 0.003 0.000 1.186 297 A CA 1.781 53.837 52.037 0.032 0.000 0.624 297 A CB -0.845 18.189 19.000 0.058 0.000 0.822 297 A HN 0.868 nan 8.150 nan 0.000 0.444 298 H N -1.079 118.005 119.070 0.023 0.000 2.568 298 H HA 0.082 4.642 4.556 0.008 0.000 0.281 298 H C 0.333 175.655 175.328 -0.009 0.000 1.028 298 H CA 1.274 57.327 56.048 0.007 0.000 1.199 298 H CB -0.290 29.470 29.762 -0.003 0.000 1.352 298 H HN 0.294 nan 8.280 nan 0.000 0.605 299 K N 1.429 121.596 120.400 -0.389 0.000 2.130 299 K HA 0.315 4.640 4.320 0.008 0.000 0.268 299 K C -0.450 176.035 176.600 -0.190 0.000 0.983 299 K CA -0.650 55.422 56.287 -0.358 0.000 0.893 299 K CB 1.086 33.286 32.500 -0.500 0.000 1.066 299 K HN 0.194 nan 8.250 nan 0.000 0.450 300 R N 2.878 123.242 120.500 -0.227 0.000 2.445 300 R HA 0.352 4.697 4.340 0.008 0.000 0.308 300 R C -0.396 175.705 176.300 -0.332 0.000 0.961 300 R CA -0.765 55.257 56.100 -0.130 0.000 0.862 300 R CB 1.278 31.543 30.300 -0.059 0.000 1.144 300 R HN 0.685 nan 8.270 nan 0.000 0.447 301 H N 0.953 119.763 119.070 -0.432 0.000 2.544 301 H HA 0.196 4.756 4.556 0.007 0.000 0.342 301 H C -0.247 174.729 175.328 -0.586 0.000 1.185 301 H CA -0.669 54.934 56.048 -0.742 0.000 1.264 301 H CB 2.146 30.832 29.762 -1.793 0.000 1.607 301 H HN 0.356 nan 8.280 nan 0.000 0.550 302 E N 1.938 121.956 120.200 -0.303 0.000 3.312 302 E HA 0.028 4.382 4.350 0.008 0.000 0.215 302 E C 0.131 176.727 176.600 -0.007 0.000 1.160 302 E CA -0.479 55.858 56.400 -0.105 0.000 1.267 302 E CB -0.340 29.341 29.700 -0.031 0.000 1.361 302 E HN 0.618 nan 8.360 nan 0.000 0.433 303 W N 0.811 122.179 121.300 0.112 0.000 2.316 303 W HA -0.264 4.401 4.660 0.009 0.000 0.279 303 W C 2.201 178.763 176.519 0.071 0.000 1.208 303 W CA 0.800 58.185 57.345 0.066 0.000 1.182 303 W CB -0.006 29.438 29.460 -0.027 0.000 1.134 303 W HN 0.459 nan 8.180 nan 0.000 0.560 304 Q N 0.461 120.405 119.800 0.241 0.000 2.049 304 Q HA -0.190 4.155 4.340 0.008 0.000 0.198 304 Q C 1.786 177.894 176.000 0.180 0.000 0.971 304 Q CA 1.764 57.666 55.803 0.165 0.000 0.833 304 Q CB -0.164 28.627 28.738 0.088 0.000 0.896 304 Q HN 0.221 nan 8.270 nan 0.000 0.434 305 D N 0.437 120.924 120.400 0.145 0.000 2.084 305 D HA -0.169 4.476 4.640 0.008 0.000 0.196 305 D C 1.734 178.168 176.300 0.224 0.000 0.985 305 D CA 1.198 55.262 54.000 0.107 0.000 0.826 305 D CB -0.196 40.682 40.800 0.129 0.000 0.978 305 D HN 0.377 nan 8.370 nan 0.000 0.456 306 E N 0.174 120.576 120.200 0.337 0.000 2.086 306 E HA -0.216 4.138 4.350 0.008 0.000 0.200 306 E C 2.037 178.784 176.600 0.245 0.000 1.012 306 E CA 0.787 57.416 56.400 0.381 0.000 0.812 306 E CB -0.323 29.604 29.700 0.378 0.000 0.743 306 E HN 0.224 nan 8.360 nan 0.000 0.453 307 F N 1.880 121.888 119.950 0.095 0.000 2.069 307 F HA -0.245 4.285 4.527 0.006 0.000 0.298 307 F C 2.487 178.278 175.800 -0.015 0.000 1.113 307 F CA 1.784 59.784 58.000 -0.001 0.000 1.214 307 F CB -0.460 38.532 39.000 -0.014 0.000 0.978 307 F HN -0.154 nan 8.300 nan 0.000 0.474 308 S N -0.213 115.450 115.700 -0.062 0.000 2.353 308 S HA -0.257 4.218 4.470 0.008 0.000 0.222 308 S C 1.918 176.406 174.600 -0.186 0.000 1.035 308 S CA 1.374 59.456 58.200 -0.197 0.000 1.025 308 S CB -0.794 62.340 63.200 -0.110 0.000 0.902 308 S HN 0.520 nan 8.310 nan 0.000 0.440 309 H N 1.122 120.171 119.070 -0.034 0.000 2.267 309 H HA -0.068 4.492 4.556 0.007 0.000 0.291 309 H C 1.323 176.640 175.328 -0.018 0.000 1.094 309 H CA 1.159 57.224 56.048 0.028 0.000 1.227 309 H CB -0.730 29.133 29.762 0.167 0.000 1.351 309 H HN 0.336 nan 8.280 nan 0.000 0.483 315 D N 3.237 123.618 120.400 -0.031 0.000 2.192 315 D HA 0.401 5.045 4.640 0.008 0.000 0.246 315 D C -1.445 174.821 176.300 -0.056 0.000 1.042 315 D CA -2.043 51.897 54.000 -0.100 0.000 0.847 315 D CB 2.740 43.343 40.800 -0.329 0.000 1.186 315 D HN 0.200 nan 8.370 nan 0.000 0.461 316 P HA -0.026 nan 4.420 nan 0.000 0.239 316 P C 0.769 178.037 177.300 -0.053 0.000 1.184 316 P CA 0.298 63.396 63.100 -0.003 0.000 0.760 316 P CB 0.256 31.929 31.700 -0.045 0.000 0.884 317 A N -0.902 121.790 122.820 -0.213 0.000 2.067 317 A HA -0.022 4.303 4.320 0.008 0.000 0.217 317 A C 1.497 179.001 177.584 -0.133 0.000 1.156 317 A CA 0.794 52.677 52.037 -0.257 0.000 0.683 317 A CB -1.095 17.630 19.000 -0.458 0.000 0.808 317 A HN 0.073 nan 8.150 nan 0.000 0.455 318 F N -0.904 119.089 119.950 0.071 0.000 2.746 318 F HA 0.435 4.965 4.527 0.005 0.000 0.297 318 F C 1.298 177.164 175.800 0.110 0.000 1.113 318 F CA -0.009 58.044 58.000 0.088 0.000 1.367 318 F CB -0.036 39.031 39.000 0.111 0.000 1.111 318 F HN 0.287 nan 8.300 nan 0.000 0.590 319 G N -1.189 107.769 108.800 0.264 0.000 2.349 319 G HA2 0.319 4.284 3.960 0.008 0.000 0.294 319 G HA3 0.319 4.284 3.960 0.008 0.000 0.294 319 G C -0.970 174.037 174.900 0.178 0.000 1.380 319 G CA -0.479 44.753 45.100 0.220 0.000 0.811 319 G HN -0.043 nan 8.290 nan 0.000 0.519 320 S N -1.409 114.388 115.700 0.161 0.000 2.611 320 S HA 0.376 4.851 4.470 0.008 0.000 0.252 320 S C 1.274 175.965 174.600 0.152 0.000 1.369 320 S CA 0.859 59.133 58.200 0.124 0.000 0.975 320 S CB 0.539 63.805 63.200 0.110 0.000 0.937 320 S HN 0.912 nan 8.310 nan 0.000 0.584 321 S N 0.129 115.867 115.700 0.064 0.000 2.603 321 S HA 0.271 4.746 4.470 0.008 0.000 0.232 321 S C 1.263 175.887 174.600 0.040 0.000 1.016 321 S CA 0.038 58.200 58.200 -0.063 0.000 0.976 321 S CB 0.729 63.797 63.200 -0.222 0.000 0.921 321 S HN 0.825 nan 8.310 nan 0.000 0.516 322 G N 1.386 110.248 108.800 0.104 0.000 3.042 322 G HA2 0.072 4.037 3.960 0.008 0.000 0.212 322 G HA3 0.072 4.037 3.960 0.008 0.000 0.212 322 G C 0.396 175.394 174.900 0.163 0.000 1.166 322 G CA -0.390 44.773 45.100 0.104 0.000 0.767 322 G HN 0.275 nan 8.290 nan 0.000 0.546 323 R N 1.968 122.625 120.500 0.261 0.000 2.316 323 R HA 0.198 4.543 4.340 0.008 0.000 0.314 323 R C -2.220 174.284 176.300 0.341 0.000 1.069 323 R CA -1.358 54.922 56.100 0.300 0.000 0.959 323 R CB 0.592 31.122 30.300 0.383 0.000 0.987 323 R HN 0.172 nan 8.270 nan 0.000 0.446 324 P HA -0.032 nan 4.420 nan 0.000 0.269 324 P C -0.926 176.585 177.300 0.351 0.000 1.215 324 P CA -0.236 63.028 63.100 0.274 0.000 0.780 324 P CB 0.787 32.493 31.700 0.011 0.000 0.898 325 L N 3.222 124.699 121.223 0.423 0.000 2.372 325 L HA 0.499 4.843 4.340 0.008 0.000 0.274 325 L C -1.353 175.721 176.870 0.340 0.000 0.988 325 L CA -0.898 54.140 54.840 0.329 0.000 0.833 325 L CB 1.350 43.538 42.059 0.216 0.000 1.236 325 L HN 0.165 nan 8.230 nan 0.000 0.410 326 L N 6.318 127.685 121.223 0.240 0.000 2.287 326 L HA 0.678 5.022 4.340 0.008 0.000 0.287 326 L C -1.120 175.788 176.870 0.063 0.000 1.022 326 L CA -0.220 54.698 54.840 0.131 0.000 0.814 326 L CB 1.726 43.828 42.059 0.072 0.000 1.217 326 L HN 0.428 nan 8.230 nan 0.000 0.420 327 V N 6.818 126.751 119.914 0.032 0.000 2.370 327 V HA 0.385 4.510 4.120 0.008 0.000 0.283 327 V C 0.036 176.133 176.094 0.006 0.000 1.023 327 V CA -0.507 61.824 62.300 0.051 0.000 0.857 327 V CB 1.323 33.171 31.823 0.043 0.000 0.985 327 V HN 0.591 nan 8.190 nan 0.000 0.443 328 L N 4.050 125.268 121.223 -0.008 0.000 2.257 328 L HA 0.430 4.775 4.340 0.008 0.000 0.290 328 L C 0.427 177.295 176.870 -0.003 0.000 1.044 328 L CA -0.034 54.800 54.840 -0.010 0.000 0.810 328 L CB 1.549 43.609 42.059 0.001 0.000 1.193 328 L HN 0.543 nan 8.230 nan 0.000 0.425 329 S N 2.499 118.209 115.700 0.017 0.000 2.409 329 S HA 0.220 4.694 4.470 0.008 0.000 0.308 329 S C -0.345 174.274 174.600 0.032 0.000 1.080 329 S CA -0.431 57.790 58.200 0.035 0.000 1.081 329 S CB 0.448 63.675 63.200 0.045 0.000 1.009 329 S HN 0.617 nan 8.310 nan 0.000 0.502 330 C N 5.561 124.874 119.300 0.021 0.000 2.454 330 C HA 0.847 5.311 4.460 0.008 0.000 0.336 330 C C -0.219 174.786 174.990 0.025 0.000 1.189 330 C CA -0.864 58.166 59.018 0.021 0.000 1.877 330 C CB -0.355 27.386 27.740 0.003 0.000 2.348 330 C HN 0.884 nan 8.230 nan 0.000 0.508 331 I N 1.681 122.268 120.570 0.029 0.000 2.969 331 I HA 0.500 4.675 4.170 0.008 0.000 0.307 331 I C 0.599 176.734 176.117 0.030 0.000 1.149 331 I CA -0.480 60.841 61.300 0.034 0.000 1.008 331 I CB 1.684 39.711 38.000 0.044 0.000 1.232 331 I HN 0.472 nan 8.210 nan 0.000 0.435 332 S N 1.493 117.214 115.700 0.036 0.000 2.343 332 S HA -0.129 4.345 4.470 0.008 0.000 0.219 332 S C 0.425 175.039 174.600 0.024 0.000 1.033 332 S CA 1.608 59.825 58.200 0.028 0.000 1.014 332 S CB -0.365 62.855 63.200 0.033 0.000 0.915 332 S HN 0.816 nan 8.310 nan 0.000 0.435 333 Q N -2.066 117.750 119.800 0.028 0.000 2.534 333 Q HA 0.592 4.937 4.340 0.008 0.000 0.290 333 Q C 0.679 176.695 176.000 0.027 0.000 0.991 333 Q CA -0.494 55.323 55.803 0.024 0.000 0.783 333 Q CB 0.894 29.643 28.738 0.018 0.000 1.470 333 Q HN 0.099 nan 8.270 nan 0.000 0.406 334 G N 0.993 109.808 108.800 0.024 0.000 2.568 334 G HA2 -0.284 3.681 3.960 0.008 0.000 0.220 334 G HA3 -0.284 3.681 3.960 0.008 0.000 0.220 334 G C 0.536 175.450 174.900 0.023 0.000 1.104 334 G CA 1.371 46.485 45.100 0.024 0.000 0.738 334 G HN 0.830 nan 8.290 nan 0.000 0.574 335 D N -0.219 120.194 120.400 0.022 0.000 2.463 335 D HA 0.126 4.771 4.640 0.008 0.000 0.224 335 D C 0.200 176.515 176.300 0.025 0.000 1.174 335 D CA -0.270 53.742 54.000 0.020 0.000 0.829 335 D CB 0.172 40.980 40.800 0.014 0.000 0.993 335 D HN 0.097 nan 8.370 nan 0.000 0.497 336 V N 0.731 120.666 119.914 0.035 0.000 2.532 336 V HA 0.178 4.303 4.120 0.008 0.000 0.295 336 V C 0.469 176.598 176.094 0.057 0.000 1.041 336 V CA -1.129 61.201 62.300 0.051 0.000 0.926 336 V CB 2.030 33.892 31.823 0.066 0.000 0.992 336 V HN 0.018 nan 8.190 nan 0.000 0.457 337 K N 5.000 125.443 120.400 0.071 0.000 2.378 337 K HA 0.238 4.563 4.320 0.008 0.000 0.288 337 K C 0.350 176.992 176.600 0.070 0.000 1.057 337 K CA -0.227 56.099 56.287 0.066 0.000 0.971 337 K CB 0.334 32.876 32.500 0.071 0.000 0.975 337 K HN 0.841 nan 8.250 nan 0.000 0.475 341 C N -0.912 118.460 119.300 0.119 0.000 2.410 341 C HA -0.090 4.375 4.460 0.008 0.000 0.281 341 C C 2.193 177.246 174.990 0.105 0.000 1.318 341 C CA 0.785 59.860 59.018 0.095 0.000 1.776 341 C CB -1.921 25.866 27.740 0.077 0.000 1.942 341 C HN 0.634 nan 8.230 nan 0.000 0.508 342 F N 0.984 120.959 119.950 0.041 0.000 2.102 342 F HA -0.148 4.385 4.527 0.009 0.000 0.298 342 F C 2.496 178.303 175.800 0.013 0.000 1.105 342 F CA 1.914 59.929 58.000 0.026 0.000 1.239 342 F CB -0.741 38.276 39.000 0.028 0.000 0.991 342 F HN 0.257 nan 8.300 nan 0.000 0.474 343 Y N 0.681 120.757 120.300 -0.373 0.000 2.207 343 Y HA -0.272 4.283 4.550 0.007 0.000 0.287 343 Y C 2.259 177.826 175.900 -0.554 0.000 1.156 343 Y CA 1.898 59.687 58.100 -0.519 0.000 1.182 343 Y CB -0.346 38.005 38.460 -0.181 0.000 0.979 343 Y HN 0.261 nan 8.280 nan 0.000 0.521 344 L N -0.701 120.345 121.223 -0.296 0.000 2.027 344 L HA -0.173 4.172 4.340 0.008 0.000 0.206 344 L C 2.600 179.153 176.870 -0.529 0.000 1.074 344 L CA 1.468 56.080 54.840 -0.380 0.000 0.745 344 L CB -0.653 41.347 42.059 -0.099 0.000 0.898 344 L HN 0.306 nan 8.230 nan 0.000 0.433 345 A N -1.090 121.464 122.820 -0.444 0.000 1.933 345 A HA -0.323 4.001 4.320 0.008 0.000 0.218 345 A C 2.074 179.295 177.584 -0.605 0.000 1.175 345 A CA 1.963 53.683 52.037 -0.527 0.000 0.628 345 A CB -0.900 17.876 19.000 -0.373 0.000 0.814 345 A HN 0.683 nan 8.150 nan 0.000 0.444 346 H N 0.005 118.581 119.070 -0.823 0.000 2.299 346 H HA -0.037 4.524 4.556 0.009 0.000 0.302 346 H C 1.761 176.453 175.328 -1.061 0.000 1.078 346 H CA 1.854 57.354 56.048 -0.913 0.000 1.323 346 H CB -0.052 29.047 29.762 -1.104 0.000 1.381 346 H HN 0.362 nan 8.280 nan 0.000 0.498 347 E N 0.187 119.518 120.200 -1.449 0.000 2.338 347 E HA -0.062 4.293 4.350 0.008 0.000 0.197 347 E C 1.911 177.895 176.600 -1.027 0.000 1.007 347 E CA 0.511 55.937 56.400 -1.623 0.000 0.849 347 E CB 0.091 28.269 29.700 -2.537 0.000 0.774 347 E HN 0.546 nan 8.360 nan 0.000 0.506 348 L N -0.251 120.525 121.223 -0.744 0.000 2.607 348 L HA 0.078 4.422 4.340 0.008 0.000 0.228 348 L C -0.387 176.404 176.870 -0.131 0.000 1.123 348 L CA -0.121 54.563 54.840 -0.259 0.000 0.890 348 L CB -0.360 41.578 42.059 -0.201 0.000 1.103 348 L HN 0.125 nan 8.230 nan 0.000 0.468 349 H N -0.898 117.900 119.070 -0.452 0.000 2.506 349 H HA -0.189 4.372 4.556 0.008 0.000 0.323 349 H C 1.213 176.433 175.328 -0.180 0.000 1.076 349 H CA 0.278 56.111 56.048 -0.358 0.000 1.108 349 H CB -1.759 27.686 29.762 -0.528 0.000 1.569 349 H HN 0.268 nan 8.280 nan 0.000 0.399 350 L N -0.572 120.490 121.223 -0.269 0.000 2.265 350 L HA -0.169 4.175 4.340 0.008 0.000 0.215 350 L C 2.068 178.897 176.870 -0.069 0.000 1.117 350 L CA 0.994 55.611 54.840 -0.372 0.000 0.782 350 L CB -0.230 41.090 42.059 -1.232 0.000 0.914 350 L HN 0.499 nan 8.230 nan 0.000 0.441 351 N N -0.069 118.683 118.700 0.085 0.000 2.331 351 N HA -0.085 4.659 4.740 0.008 0.000 0.180 351 N C 1.711 177.324 175.510 0.172 0.000 1.019 351 N CA 0.871 54.056 53.050 0.224 0.000 0.881 351 N CB -0.030 38.582 38.487 0.209 0.000 0.972 351 N HN 0.191 nan 8.380 nan 0.000 0.435 352 L N 0.863 122.186 121.223 0.166 0.000 2.191 352 L HA -0.021 4.324 4.340 0.008 0.000 0.212 352 L C 2.052 179.028 176.870 0.178 0.000 1.103 352 L CA 0.881 55.828 54.840 0.178 0.000 0.769 352 L CB -0.766 41.432 42.059 0.232 0.000 0.908 352 L HN 0.153 nan 8.230 nan 0.000 0.438 353 L N -0.731 120.604 121.223 0.186 0.000 2.376 353 L HA -0.088 4.257 4.340 0.008 0.000 0.219 353 L C 0.900 177.842 176.870 0.120 0.000 1.133 353 L CA 0.293 55.220 54.840 0.144 0.000 0.816 353 L CB -0.348 41.790 42.059 0.132 0.000 0.933 353 L HN 0.423 nan 8.230 nan 0.000 0.449 354 N N -1.578 117.183 118.700 0.103 0.000 2.900 354 N HA -0.205 4.540 4.740 0.008 0.000 0.240 354 N C 0.041 175.523 175.510 -0.048 0.000 0.953 354 N CA 0.947 54.001 53.050 0.007 0.000 0.950 354 N CB -1.227 37.203 38.487 -0.094 0.000 1.102 354 N HN 0.499 nan 8.380 nan 0.000 0.593 355 H N 0.894 120.049 119.070 0.142 0.000 2.489 355 H HA 0.260 4.821 4.556 0.007 0.000 0.322 355 H C -1.910 173.574 175.328 0.260 0.000 1.091 355 H CA -1.179 54.966 56.048 0.163 0.000 1.291 355 H CB 1.161 31.000 29.762 0.128 0.000 1.436 355 H HN 0.059 nan 8.280 nan 0.000 0.480 356 P HA -0.050 nan 4.420 nan 0.000 0.266 356 P C -0.101 177.455 177.300 0.428 0.000 1.195 356 P CA 0.222 63.472 63.100 0.251 0.000 0.768 356 P CB 0.872 32.689 31.700 0.195 0.000 0.838 357 W N 3.150 124.579 121.300 0.216 0.000 3.040 357 W HA 0.741 5.406 4.660 0.010 0.000 0.344 357 W C -2.322 174.072 176.519 -0.208 0.000 1.201 357 W CA -1.254 56.153 57.345 0.104 0.000 1.119 357 W CB 1.132 30.614 29.460 0.037 0.000 1.478 357 W HN 0.257 nan 8.180 nan 0.000 0.586 358 L N 1.613 122.871 121.223 0.058 0.000 2.549 358 L HA 0.600 4.945 4.340 0.008 0.000 0.259 358 L C -1.865 174.964 176.870 -0.067 0.000 0.934 358 L CA -0.511 54.125 54.840 -0.340 0.000 0.865 358 L CB 1.914 43.053 42.059 -1.533 0.000 1.352 358 L HN 0.295 nan 8.230 nan 0.000 0.410 359 V N 3.704 123.640 119.914 0.037 0.000 2.417 359 V HA 0.753 4.878 4.120 0.008 0.000 0.291 359 V C -0.582 175.478 176.094 -0.055 0.000 1.024 359 V CA -0.431 61.873 62.300 0.007 0.000 0.861 359 V CB 1.423 33.277 31.823 0.052 0.000 0.985 359 V HN 0.857 nan 8.190 nan 0.000 0.436 360 Q N 2.822 122.584 119.800 -0.062 0.000 2.337 360 Q HA 0.448 4.793 4.340 0.008 0.000 0.270 360 Q C -1.249 174.742 176.000 -0.016 0.000 1.043 360 Q CA -0.472 55.296 55.803 -0.060 0.000 0.794 360 Q CB 1.934 30.612 28.738 -0.100 0.000 1.281 360 Q HN 0.712 nan 8.270 nan 0.000 0.446 361 D N 2.294 122.695 120.400 0.001 0.000 2.390 361 D HA 0.383 5.028 4.640 0.008 0.000 0.249 361 D C -0.726 175.593 176.300 0.031 0.000 1.144 361 D CA 0.475 54.488 54.000 0.021 0.000 0.880 361 D CB 1.127 41.943 40.800 0.026 0.000 1.182 361 D HN 0.527 nan 8.370 nan 0.000 0.451 362 T N 1.703 116.283 114.554 0.043 0.000 2.906 362 T HA 0.446 4.800 4.350 0.008 0.000 0.295 362 T C -0.434 174.297 174.700 0.051 0.000 1.061 362 T CA -0.821 61.316 62.100 0.063 0.000 1.000 362 T CB 1.913 70.837 68.868 0.093 0.000 1.103 362 T HN 0.173 nan 8.240 nan 0.000 0.486 363 E N 0.488 120.720 120.200 0.052 0.000 2.191 363 E HA 0.521 4.875 4.350 0.008 0.000 0.263 363 E C 0.555 177.168 176.600 0.023 0.000 0.881 363 E CA -0.635 55.787 56.400 0.036 0.000 0.757 363 E CB 1.773 31.493 29.700 0.034 0.000 1.147 363 E HN 0.706 nan 8.360 nan 0.000 0.414 364 A N 3.395 126.222 122.820 0.012 0.000 1.933 364 A HA -0.206 4.119 4.320 0.008 0.000 0.218 364 A C 1.815 179.393 177.584 -0.010 0.000 1.175 364 A CA 1.515 53.548 52.037 -0.006 0.000 0.628 364 A CB -0.125 18.873 19.000 -0.002 0.000 0.814 364 A HN 0.710 nan 8.150 nan 0.000 0.444 365 E N -1.112 119.089 120.200 0.002 0.000 2.072 365 E HA -0.115 4.240 4.350 0.008 0.000 0.190 365 E C 1.995 178.598 176.600 0.004 0.000 0.982 365 E CA 1.548 57.950 56.400 0.003 0.000 0.803 365 E CB 0.043 29.748 29.700 0.008 0.000 0.755 365 E HN 0.791 nan 8.360 nan 0.000 0.453 366 T N -2.605 111.956 114.554 0.011 0.000 3.001 366 T HA 0.169 4.523 4.350 0.008 0.000 0.251 366 T C 1.054 175.768 174.700 0.024 0.000 1.040 366 T CA -0.107 62.004 62.100 0.018 0.000 0.985 366 T CB 0.165 69.048 68.868 0.025 0.000 1.011 366 T HN 0.215 nan 8.240 nan 0.000 0.509 367 L N 0.846 122.080 121.223 0.017 0.000 4.291 367 L HA -0.151 4.194 4.340 0.008 0.000 0.413 367 L C -0.056 176.873 176.870 0.099 0.000 1.162 367 L CA 0.179 55.038 54.840 0.032 0.000 0.961 367 L CB -2.869 39.185 42.059 -0.008 0.000 2.095 367 L HN 0.323 nan 8.230 nan 0.000 0.838 368 T N 0.219 114.817 114.554 0.074 0.000 2.902 368 T HA 0.354 4.709 4.350 0.008 0.000 0.301 368 T C 1.339 176.092 174.700 0.088 0.000 1.012 368 T CA 1.141 63.285 62.100 0.074 0.000 1.151 368 T CB 1.304 70.202 68.868 0.050 0.000 0.946 368 T HN 0.711 nan 8.240 nan 0.000 0.542 369 G N 2.633 111.482 108.800 0.081 0.000 2.268 369 G HA2 -0.322 3.643 3.960 0.008 0.000 0.240 369 G HA3 -0.322 3.643 3.960 0.008 0.000 0.240 369 G C 0.796 175.737 174.900 0.069 0.000 1.010 369 G CA 0.440 45.576 45.100 0.059 0.000 0.618 369 G HN 0.688 nan 8.290 nan 0.000 0.516 370 F N 1.430 121.370 119.950 -0.016 0.000 2.095 370 F HA 0.082 4.613 4.527 0.007 0.000 0.298 370 F C 2.651 178.429 175.800 -0.037 0.000 1.104 370 F CA 2.362 60.343 58.000 -0.031 0.000 1.232 370 F CB -0.225 38.761 39.000 -0.024 0.000 0.987 370 F HN 0.249 nan 8.300 nan 0.000 0.475 371 L N 0.198 121.446 121.223 0.042 0.000 1.970 371 L HA -0.323 4.021 4.340 0.008 0.000 0.212 371 L C 2.294 179.090 176.870 -0.122 0.000 1.071 371 L CA 1.676 56.492 54.840 -0.040 0.000 0.751 371 L CB -1.001 41.090 42.059 0.054 0.000 0.889 371 L HN 0.196 nan 8.230 nan 0.000 0.432 372 N N 0.249 118.910 118.700 -0.065 0.000 2.192 372 N HA -0.161 4.583 4.740 0.008 0.000 0.188 372 N C 1.723 177.187 175.510 -0.076 0.000 1.013 372 N CA 1.633 54.650 53.050 -0.054 0.000 0.863 372 N CB -0.515 37.955 38.487 -0.029 0.000 0.990 372 N HN 0.453 nan 8.380 nan 0.000 0.430 373 G N 1.801 110.508 108.800 -0.154 0.000 2.394 373 G HA2 -0.105 3.859 3.960 0.008 0.000 0.214 373 G HA3 -0.105 3.859 3.960 0.008 0.000 0.214 373 G C 1.548 176.321 174.900 -0.212 0.000 1.176 373 G CA 0.098 45.097 45.100 -0.168 0.000 0.786 373 G HN 0.120 nan 8.290 nan 0.000 0.533 374 I N 1.394 121.687 120.570 -0.463 0.000 2.163 374 I HA -0.153 4.022 4.170 0.008 0.000 0.243 374 I C 2.623 178.522 176.117 -0.365 0.000 1.085 374 I CA 1.304 62.261 61.300 -0.571 0.000 1.347 374 I CB -1.149 36.383 38.000 -0.780 0.000 1.044 374 I HN 0.354 nan 8.210 nan 0.000 0.408 375 E N -0.627 119.431 120.200 -0.236 0.000 2.130 375 E HA -0.296 4.059 4.350 0.008 0.000 0.196 375 E C 2.038 178.584 176.600 -0.090 0.000 0.998 375 E CA 1.755 58.065 56.400 -0.150 0.000 0.806 375 E CB -0.312 29.332 29.700 -0.093 0.000 0.738 375 E HN 0.627 nan 8.360 nan 0.000 0.459 376 W N 1.227 122.411 121.300 -0.193 0.000 2.378 376 W HA -0.090 4.574 4.660 0.007 0.000 0.313 376 W C 1.970 178.405 176.519 -0.141 0.000 1.197 376 W CA 0.977 58.235 57.345 -0.145 0.000 1.304 376 W CB -0.280 29.101 29.460 -0.132 0.000 1.148 376 W HN -0.049 nan 8.180 nan 0.000 0.494 377 I N 0.729 121.145 120.570 -0.256 0.000 2.756 377 I HA -0.213 3.961 4.170 0.008 0.000 0.262 377 I C 1.787 177.678 176.117 -0.377 0.000 1.225 377 I CA 1.019 61.989 61.300 -0.551 0.000 1.472 377 I CB -0.152 37.626 38.000 -0.370 0.000 1.094 377 I HN 0.053 nan 8.210 nan 0.000 0.454 378 L N 0.162 121.228 121.223 -0.260 0.000 2.478 378 L HA -0.089 4.256 4.340 0.008 0.000 0.223 378 L C 2.023 178.815 176.870 -0.130 0.000 1.140 378 L CA 0.783 55.565 54.840 -0.097 0.000 0.842 378 L CB -0.260 41.745 42.059 -0.090 0.000 0.953 378 L HN 0.284 nan 8.230 nan 0.000 0.452 379 E N -0.535 119.506 120.200 -0.265 0.000 2.216 379 E HA -0.079 4.275 4.350 0.008 0.000 0.192 379 E C 1.435 177.877 176.600 -0.262 0.000 0.973 379 E CA 0.195 56.453 56.400 -0.237 0.000 0.851 379 E CB 0.239 29.784 29.700 -0.259 0.000 0.804 379 E HN 0.346 nan 8.360 nan 0.000 0.477 380 E N 0.810 120.758 120.200 -0.420 0.000 2.516 380 E HA -0.059 4.296 4.350 0.008 0.000 0.199 380 E C 1.871 178.383 176.600 -0.147 0.000 1.069 380 E CA 0.339 56.541 56.400 -0.329 0.000 0.876 380 E CB 0.305 29.701 29.700 -0.507 0.000 0.843 380 E HN 0.119 nan 8.360 nan 0.000 0.530 381 V N 0.567 120.418 119.914 -0.104 0.000 2.575 381 V HA -0.086 4.038 4.120 0.008 0.000 0.242 381 V C 1.710 177.795 176.094 -0.016 0.000 1.045 381 V CA 0.965 63.257 62.300 -0.013 0.000 1.065 381 V CB -0.161 31.689 31.823 0.045 0.000 0.717 381 V HN 0.149 nan 8.190 nan 0.000 0.467 382 E N -0.088 120.093 120.200 -0.031 0.000 2.511 382 E HA -0.043 4.311 4.350 0.008 0.000 0.196 382 E C 1.894 178.480 176.600 -0.024 0.000 1.066 382 E CA 0.590 56.980 56.400 -0.016 0.000 0.871 382 E CB 0.102 29.796 29.700 -0.011 0.000 0.863 382 E HN 0.429 nan 8.360 nan 0.000 0.520 383 S N -0.030 115.646 115.700 -0.040 0.000 2.548 383 S HA 0.040 4.515 4.470 0.008 0.000 0.215 383 S C 0.643 175.234 174.600 -0.015 0.000 0.976 383 S CA 0.093 58.272 58.200 -0.035 0.000 0.908 383 S CB 0.239 63.403 63.200 -0.059 0.000 0.781 383 S HN -0.047 nan 8.310 nan 0.000 0.519 384 K N 0.000 120.396 120.400 -0.006 0.000 2.780 384 K HA 0.000 4.325 4.320 0.008 0.000 0.191 384 K CA 0.000 56.291 56.287 0.007 0.000 0.838 384 K CB 0.000 32.511 32.500 0.019 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543