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 2g4b_1_A DATA FIRST_RESID 145 DATA SEQUENCE LGSARRLYVG NIPFGITEEA MMDFFNAQMR LGGLTQAPGN PVLAVQINQD DATA SEQUENCE KNFAFLEFRS VDETTQAMAF DGIIFQGQSL KIRRPHDYQP LPGXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXAHKLFIG GLPNYLNDDQ VKELLTSFGP LKAFNLVKDS DATA SEQUENCE ATGLSKGYAF CEYVDINVTD QAIAGLNGMQ LGDKKLLVQR AS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 145 L HA 0.000 nan 4.340 nan 0.000 0.249 145 L C 0.000 176.908 176.870 0.063 0.000 1.165 145 L CA 0.000 54.864 54.840 0.040 0.000 0.813 145 L CB 0.000 42.081 42.059 0.037 0.000 0.961 146 G N -0.678 108.165 108.800 0.073 0.000 3.502 146 G HA2 0.317 4.277 3.960 -0.000 0.000 0.267 146 G HA3 0.317 4.277 3.960 -0.000 0.000 0.267 146 G C 0.612 175.588 174.900 0.127 0.000 1.090 146 G CA 0.664 45.817 45.100 0.089 0.000 0.795 146 G HN 0.366 nan 8.290 nan 0.000 0.535 147 S N 0.503 116.298 115.700 0.158 0.000 2.496 147 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 147 S C 2.330 177.105 174.600 0.292 0.000 0.996 147 S CA 0.564 58.903 58.200 0.231 0.000 0.927 147 S CB 0.266 63.618 63.200 0.253 0.000 0.774 147 S HN 0.492 nan 8.310 nan 0.000 0.524 148 A N 1.005 123.992 122.820 0.277 0.000 2.259 148 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 148 A C 1.644 179.277 177.584 0.082 0.000 1.201 148 A CA 0.212 52.394 52.037 0.242 0.000 0.824 148 A CB -0.057 19.106 19.000 0.271 0.000 0.838 148 A HN 0.302 nan 8.150 nan 0.000 0.485 149 R N -0.586 119.985 120.500 0.117 0.000 2.535 149 R HA 0.198 4.538 4.340 -0.000 0.000 0.323 149 R C -0.326 176.128 176.300 0.257 0.000 0.979 149 R CA -0.067 56.118 56.100 0.142 0.000 1.120 149 R CB 0.685 31.072 30.300 0.144 0.000 1.306 149 R HN 0.359 nan 8.270 nan 0.000 0.540 150 R N 0.509 121.146 120.500 0.228 0.000 2.854 150 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 150 R C -0.824 175.629 176.300 0.256 0.000 0.996 150 R CA -0.813 55.477 56.100 0.317 0.000 0.961 150 R CB 1.985 32.498 30.300 0.354 0.000 1.182 150 R HN -0.117 nan 8.270 nan 0.000 0.479 151 L N 1.571 122.947 121.223 0.254 0.000 2.445 151 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 151 L C -1.313 175.425 176.870 -0.220 0.000 0.974 151 L CA -1.161 53.713 54.840 0.056 0.000 0.822 151 L CB 2.217 44.323 42.059 0.078 0.000 1.339 151 L HN 0.600 nan 8.230 nan 0.000 0.409 152 Y N 3.046 123.037 120.300 -0.516 0.000 2.313 152 Y HA 0.532 5.082 4.550 -0.000 0.000 0.332 152 Y C -0.786 174.894 175.900 -0.366 0.000 1.071 152 Y CA -0.454 57.119 58.100 -0.879 0.000 1.169 152 Y CB 1.576 39.568 38.460 -0.779 0.000 1.192 152 Y HN 0.229 nan 8.280 nan 0.000 0.487 153 V N 7.768 127.135 119.914 -0.912 0.000 2.380 153 V HA 0.788 4.908 4.120 -0.000 0.000 0.286 153 V C -0.204 175.475 176.094 -0.693 0.000 1.015 153 V CA 0.093 62.056 62.300 -0.560 0.000 0.834 153 V CB 0.494 32.177 31.823 -0.232 0.000 1.009 153 V HN 1.052 nan 8.190 nan 0.000 0.428 154 G N 3.692 112.107 108.800 -0.642 0.000 2.491 154 G HA2 0.369 4.329 3.960 -0.000 0.000 0.327 154 G HA3 0.369 4.329 3.960 -0.000 0.000 0.327 154 G C 0.287 175.193 174.900 0.010 0.000 1.189 154 G CA -0.134 44.817 45.100 -0.248 0.000 0.956 154 G HN 1.423 nan 8.290 nan 0.000 0.491 155 N N -1.043 117.711 118.700 0.090 0.000 2.783 155 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 155 N C 0.306 175.870 175.510 0.091 0.000 1.089 155 N CA 0.351 53.459 53.050 0.097 0.000 0.690 155 N CB -1.018 37.525 38.487 0.094 0.000 0.991 155 N HN 0.735 nan 8.380 nan 0.000 0.552 156 I N -2.084 118.540 120.570 0.090 0.000 2.720 156 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 156 I C -2.090 174.073 176.117 0.078 0.000 1.090 156 I CA -1.637 59.722 61.300 0.099 0.000 1.384 156 I CB 0.462 38.512 38.000 0.083 0.000 1.420 156 I HN -0.113 nan 8.210 nan 0.000 0.575 157 P HA 0.020 nan 4.420 nan 0.000 0.266 157 P C -0.701 176.622 177.300 0.037 0.000 1.195 157 P CA 0.064 63.150 63.100 -0.023 0.000 0.768 157 P CB 0.234 31.807 31.700 -0.213 0.000 0.838 158 F N 2.581 122.492 119.950 -0.064 0.000 2.529 158 F HA 0.321 4.848 4.527 -0.000 0.000 0.365 158 F C 1.568 177.336 175.800 -0.053 0.000 1.102 158 F CA 1.364 59.336 58.000 -0.046 0.000 1.271 158 F CB -0.266 38.711 39.000 -0.039 0.000 1.120 158 F HN 0.658 nan 8.300 nan 0.000 0.579 159 G N 5.239 113.499 108.800 -0.900 0.000 2.166 159 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 159 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 159 G C 0.174 174.902 174.900 -0.288 0.000 0.986 159 G CA 0.238 44.952 45.100 -0.644 0.000 0.683 159 G HN 0.790 nan 8.290 nan 0.000 0.527 160 I N 2.341 122.793 120.570 -0.197 0.000 2.692 160 I HA 0.466 4.636 4.170 -0.000 0.000 0.284 160 I C 1.344 177.417 176.117 -0.074 0.000 1.159 160 I CA 0.426 61.668 61.300 -0.095 0.000 1.423 160 I CB 0.725 38.717 38.000 -0.014 0.000 1.380 160 I HN 0.408 nan 8.210 nan 0.000 0.580 161 T N 2.583 117.115 114.554 -0.037 0.000 2.913 161 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 161 T C 0.886 175.586 174.700 0.001 0.000 1.008 161 T CA -0.456 61.625 62.100 -0.031 0.000 1.067 161 T CB 0.913 69.767 68.868 -0.023 0.000 0.996 161 T HN 0.702 nan 8.240 nan 0.000 0.513 162 E N 0.413 120.606 120.200 -0.013 0.000 2.110 162 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 162 E C 1.953 178.563 176.600 0.015 0.000 0.988 162 E CA 1.215 57.613 56.400 -0.003 0.000 0.804 162 E CB -0.005 29.684 29.700 -0.020 0.000 0.745 162 E HN 0.881 nan 8.360 nan 0.000 0.458 163 E N 0.540 120.748 120.200 0.012 0.000 2.106 163 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 163 E C 2.041 178.671 176.600 0.049 0.000 0.984 163 E CA 0.842 57.254 56.400 0.021 0.000 0.806 163 E CB -0.020 29.686 29.700 0.011 0.000 0.750 163 E HN 0.214 nan 8.360 nan 0.000 0.458 164 A N 0.550 123.410 122.820 0.067 0.000 1.972 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 164 A C 2.035 179.713 177.584 0.157 0.000 1.169 164 A CA 1.417 53.526 52.037 0.119 0.000 0.635 164 A CB -0.403 18.675 19.000 0.130 0.000 0.810 164 A HN 0.303 nan 8.150 nan 0.000 0.446 165 M N -1.202 118.480 119.600 0.137 0.000 2.099 165 M HA -0.019 4.461 4.480 -0.000 0.000 0.262 165 M C 2.234 178.654 176.300 0.200 0.000 1.067 165 M CA 1.917 57.310 55.300 0.155 0.000 1.124 165 M CB -0.376 32.303 32.600 0.131 0.000 1.353 165 M HN 0.512 nan 8.290 nan 0.000 0.410 166 M N -0.244 119.419 119.600 0.106 0.000 2.067 166 M HA -0.261 4.219 4.480 -0.000 0.000 0.260 166 M C 1.217 177.560 176.300 0.072 0.000 1.069 166 M CA 1.986 57.324 55.300 0.064 0.000 1.117 166 M CB -0.410 32.194 32.600 0.006 0.000 1.334 166 M HN 0.188 nan 8.290 nan 0.000 0.407 167 D N -0.194 120.245 120.400 0.064 0.000 2.149 167 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 167 D C 1.650 177.965 176.300 0.026 0.000 0.990 167 D CA 1.258 55.284 54.000 0.044 0.000 0.839 167 D CB -0.554 40.280 40.800 0.056 0.000 0.948 167 D HN 0.380 nan 8.370 nan 0.000 0.460 168 F N 0.333 120.185 119.950 -0.162 0.000 2.113 168 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 168 F C 2.015 177.540 175.800 -0.459 0.000 1.103 168 F CA 1.170 58.935 58.000 -0.392 0.000 1.248 168 F CB -0.426 38.086 39.000 -0.813 0.000 0.999 168 F HN -0.162 nan 8.300 nan 0.000 0.475 169 F N 0.496 120.296 119.950 -0.250 0.000 2.206 169 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 169 F C 2.333 178.014 175.800 -0.199 0.000 1.090 169 F CA 1.228 59.055 58.000 -0.288 0.000 1.323 169 F CB -0.793 38.130 39.000 -0.129 0.000 1.028 169 F HN -0.053 nan 8.300 nan 0.000 0.492 170 N N 0.354 119.069 118.700 0.025 0.000 2.166 170 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 170 N C 1.973 177.453 175.510 -0.051 0.000 1.019 170 N CA 1.273 54.328 53.050 0.009 0.000 0.856 170 N CB -0.537 37.950 38.487 0.000 0.000 0.993 170 N HN 0.267 nan 8.380 nan 0.000 0.426 171 A N 1.077 123.813 122.820 -0.141 0.000 1.898 171 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 171 A C 2.140 179.575 177.584 -0.249 0.000 1.181 171 A CA 1.009 52.940 52.037 -0.177 0.000 0.620 171 A CB -0.305 18.578 19.000 -0.196 0.000 0.819 171 A HN 0.164 nan 8.150 nan 0.000 0.442 172 Q N -0.840 118.682 119.800 -0.464 0.000 2.084 172 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 172 Q C 2.176 178.152 176.000 -0.041 0.000 0.978 172 Q CA 1.241 56.724 55.803 -0.533 0.000 0.844 172 Q CB -0.445 27.497 28.738 -1.326 0.000 0.898 172 Q HN 0.600 nan 8.270 nan 0.000 0.426 173 M N 0.078 119.738 119.600 0.100 0.000 2.202 173 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 173 M C 1.971 178.338 176.300 0.112 0.000 1.063 173 M CA 1.462 56.898 55.300 0.227 0.000 1.097 173 M CB -0.560 32.175 32.600 0.224 0.000 1.382 173 M HN 0.182 nan 8.290 nan 0.000 0.413 174 R N -0.357 120.169 120.500 0.043 0.000 2.080 174 R HA 0.076 4.416 4.340 -0.000 0.000 0.222 174 R C 2.218 178.526 176.300 0.013 0.000 1.107 174 R CA 0.710 56.823 56.100 0.021 0.000 0.980 174 R CB -0.231 30.069 30.300 -0.001 0.000 0.879 174 R HN 0.328 nan 8.270 nan 0.000 0.439 175 L N -0.101 121.117 121.223 -0.008 0.000 2.201 175 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 175 L C 2.121 179.007 176.870 0.026 0.000 1.105 175 L CA 1.193 56.027 54.840 -0.010 0.000 0.775 175 L CB -0.295 41.732 42.059 -0.052 0.000 0.913 175 L HN 0.360 nan 8.230 nan 0.000 0.440 176 G N -1.758 107.085 108.800 0.072 0.000 2.838 176 G HA2 0.206 4.166 3.960 -0.000 0.000 0.210 176 G HA3 0.206 4.166 3.960 -0.000 0.000 0.210 176 G C 1.155 176.081 174.900 0.042 0.000 1.153 176 G CA 0.466 45.616 45.100 0.083 0.000 0.778 176 G HN 0.450 nan 8.290 nan 0.000 0.539 177 G N -0.064 108.758 108.800 0.038 0.000 2.198 177 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 177 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 177 G C 0.739 175.647 174.900 0.014 0.000 1.042 177 G CA 0.349 45.461 45.100 0.020 0.000 0.791 177 G HN 0.309 nan 8.290 nan 0.000 0.502 178 L N 1.291 122.531 121.223 0.028 0.000 2.591 178 L HA 0.256 4.596 4.340 -0.000 0.000 0.228 178 L C 2.034 178.914 176.870 0.017 0.000 1.133 178 L CA 1.379 56.222 54.840 0.006 0.000 0.880 178 L CB -0.387 41.667 42.059 -0.009 0.000 1.033 178 L HN 0.570 nan 8.230 nan 0.000 0.450 179 T N -3.075 111.499 114.554 0.034 0.000 2.910 179 T HA 0.209 4.559 4.350 -0.000 0.000 0.293 179 T C 0.967 175.677 174.700 0.017 0.000 1.015 179 T CA -0.553 61.570 62.100 0.037 0.000 1.094 179 T CB 1.150 70.045 68.868 0.046 0.000 0.968 179 T HN 0.408 nan 8.240 nan 0.000 0.521 180 Q N 1.232 121.041 119.800 0.015 0.000 2.376 180 Q HA 0.448 4.788 4.340 -0.000 0.000 0.206 180 Q C 0.618 176.622 176.000 0.007 0.000 0.921 180 Q CA 0.018 55.824 55.803 0.004 0.000 0.911 180 Q CB 0.263 28.999 28.738 -0.003 0.000 1.032 180 Q HN 0.820 nan 8.270 nan 0.000 0.510 181 A N 1.096 123.925 122.820 0.015 0.000 2.593 181 A HA 0.687 5.007 4.320 -0.000 0.000 0.290 181 A C -2.781 174.813 177.584 0.016 0.000 1.126 181 A CA -1.674 50.371 52.037 0.012 0.000 0.695 181 A CB 0.776 19.784 19.000 0.012 0.000 1.290 181 A HN 0.011 nan 8.150 nan 0.000 0.414 182 P HA 0.487 nan 4.420 nan 0.000 0.270 182 P C 0.370 177.680 177.300 0.017 0.000 1.223 182 P CA 1.656 64.764 63.100 0.013 0.000 0.785 182 P CB 0.541 32.246 31.700 0.009 0.000 0.923 183 G N 0.931 109.741 108.800 0.017 0.000 2.699 183 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 183 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 183 G C -0.886 174.030 174.900 0.027 0.000 1.301 183 G CA -1.013 44.098 45.100 0.018 0.000 0.816 183 G HN 0.544 nan 8.290 nan 0.000 0.595 184 N N 1.460 120.174 118.700 0.023 0.000 2.492 184 N HA 0.333 5.073 4.740 -0.000 0.000 0.262 184 N C -1.230 174.307 175.510 0.045 0.000 1.202 184 N CA -0.920 52.147 53.050 0.028 0.000 0.926 184 N CB 1.271 39.763 38.487 0.009 0.000 1.078 184 N HN 0.227 nan 8.380 nan 0.000 0.454 185 P HA -0.032 nan 4.420 nan 0.000 0.213 185 P C -0.106 177.224 177.300 0.051 0.000 1.169 185 P CA 0.641 63.833 63.100 0.155 0.000 0.885 185 P CB 0.328 32.205 31.700 0.294 0.000 0.779 186 V N 1.900 121.745 119.914 -0.115 0.000 2.425 186 V HA -0.022 4.098 4.120 -0.000 0.000 0.276 186 V C 1.677 177.663 176.094 -0.180 0.000 1.017 186 V CA 0.647 62.729 62.300 -0.364 0.000 1.062 186 V CB -0.421 31.168 31.823 -0.391 0.000 0.997 186 V HN 0.028 nan 8.190 nan 0.000 0.476 187 L N 3.874 125.002 121.223 -0.159 0.000 2.162 187 L HA 0.417 4.757 4.340 -0.000 0.000 0.205 187 L C 1.056 177.880 176.870 -0.077 0.000 1.086 187 L CA 1.203 55.996 54.840 -0.078 0.000 0.778 187 L CB -0.153 41.883 42.059 -0.038 0.000 0.928 187 L HN 0.761 nan 8.230 nan 0.000 0.446 188 A N -0.707 122.049 122.820 -0.107 0.000 2.599 188 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 188 A C -1.620 175.906 177.584 -0.098 0.000 1.101 188 A CA -0.381 51.610 52.037 -0.077 0.000 0.674 188 A CB 2.101 21.076 19.000 -0.041 0.000 1.277 188 A HN -0.178 nan 8.150 nan 0.000 0.419 189 V N 0.687 120.565 119.914 -0.059 0.000 2.624 189 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 189 V C -1.515 174.571 176.094 -0.015 0.000 1.077 189 V CA -0.261 62.010 62.300 -0.048 0.000 0.905 189 V CB 1.454 33.233 31.823 -0.075 0.000 1.025 189 V HN 0.969 nan 8.190 nan 0.000 0.440 190 Q N 6.302 126.113 119.800 0.018 0.000 2.257 190 Q HA 0.682 5.022 4.340 -0.000 0.000 0.255 190 Q C -0.747 175.242 176.000 -0.019 0.000 0.920 190 Q CA -0.377 55.427 55.803 0.002 0.000 0.927 190 Q CB 2.753 31.497 28.738 0.011 0.000 1.229 190 Q HN 0.788 nan 8.270 nan 0.000 0.433 191 I N 2.095 122.619 120.570 -0.077 0.000 2.404 191 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 191 I C -0.210 175.769 176.117 -0.230 0.000 0.992 191 I CA -0.763 60.447 61.300 -0.150 0.000 1.149 191 I CB 1.441 39.375 38.000 -0.110 0.000 1.315 191 I HN 0.566 nan 8.210 nan 0.000 0.446 192 N N 6.029 124.471 118.700 -0.430 0.000 2.817 192 N HA 0.126 4.866 4.740 -0.000 0.000 0.234 192 N C 0.627 175.966 175.510 -0.285 0.000 1.066 192 N CA -0.027 52.767 53.050 -0.427 0.000 0.926 192 N CB 1.060 39.044 38.487 -0.839 0.000 1.176 192 N HN 0.660 nan 8.380 nan 0.000 0.506 193 Q N 1.438 121.144 119.800 -0.156 0.000 2.077 193 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 193 Q C 0.583 176.593 176.000 0.016 0.000 0.989 193 Q CA 2.081 57.833 55.803 -0.086 0.000 0.853 193 Q CB 0.148 28.816 28.738 -0.116 0.000 0.907 193 Q HN 0.649 nan 8.270 nan 0.000 0.418 194 D N -0.248 120.171 120.400 0.031 0.000 2.117 194 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 194 D C 1.411 177.783 176.300 0.120 0.000 0.987 194 D CA 1.076 55.131 54.000 0.092 0.000 0.829 194 D CB 0.148 40.994 40.800 0.077 0.000 0.961 194 D HN 0.001 nan 8.370 nan 0.000 0.460 195 K N 0.446 120.920 120.400 0.123 0.000 2.525 195 K HA -0.068 4.252 4.320 -0.000 0.000 0.192 195 K C 0.355 177.161 176.600 0.343 0.000 1.029 195 K CA 0.221 56.674 56.287 0.278 0.000 1.029 195 K CB -0.475 32.318 32.500 0.487 0.000 0.814 195 K HN 0.367 nan 8.250 nan 0.000 0.503 196 N N 0.320 119.130 118.700 0.183 0.000 2.738 196 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 196 N C -1.139 174.513 175.510 0.237 0.000 1.047 196 N CA 0.428 53.584 53.050 0.177 0.000 0.707 196 N CB -1.158 37.441 38.487 0.188 0.000 0.937 196 N HN 0.188 nan 8.380 nan 0.000 0.545 197 F N -1.740 118.240 119.950 0.051 0.000 2.668 197 F HA 0.856 5.383 4.527 0.000 0.000 0.309 197 F C -1.204 174.586 175.800 -0.016 0.000 1.117 197 F CA -0.344 57.629 58.000 -0.045 0.000 0.951 197 F CB 1.033 40.035 39.000 0.005 0.000 1.323 197 F HN 0.051 nan 8.300 nan 0.000 0.451 198 A N 1.573 124.409 122.820 0.026 0.000 2.556 198 A HA 0.843 5.163 4.320 -0.000 0.000 0.294 198 A C -2.293 175.352 177.584 0.102 0.000 1.091 198 A CA -0.717 51.337 52.037 0.027 0.000 0.704 198 A CB 1.327 20.306 19.000 -0.034 0.000 1.300 198 A HN 0.765 nan 8.150 nan 0.000 0.406 199 F N 0.416 120.397 119.950 0.051 0.000 2.495 199 F HA 0.598 5.125 4.527 0.000 0.000 0.327 199 F C -0.138 175.634 175.800 -0.047 0.000 1.103 199 F CA -0.416 57.624 58.000 0.067 0.000 0.949 199 F CB 1.977 41.069 39.000 0.153 0.000 1.142 199 F HN 0.385 nan 8.300 nan 0.000 0.457 200 L N 2.950 124.191 121.223 0.031 0.000 2.309 200 L HA 0.448 4.788 4.340 -0.000 0.000 0.282 200 L C -0.378 176.455 176.870 -0.063 0.000 1.036 200 L CA -0.588 54.152 54.840 -0.167 0.000 0.806 200 L CB 1.706 43.518 42.059 -0.412 0.000 1.220 200 L HN 0.583 nan 8.230 nan 0.000 0.429 201 E N 2.751 122.846 120.200 -0.174 0.000 2.133 201 E HA 0.449 4.799 4.350 -0.000 0.000 0.274 201 E C -1.446 175.034 176.600 -0.200 0.000 0.930 201 E CA -0.546 55.826 56.400 -0.047 0.000 0.770 201 E CB 1.101 30.796 29.700 -0.007 0.000 1.104 201 E HN 0.293 nan 8.360 nan 0.000 0.403 202 F N 2.001 121.958 119.950 0.012 0.000 2.497 202 F HA 0.356 4.883 4.527 0.000 0.000 0.331 202 F C 1.765 177.573 175.800 0.013 0.000 1.060 202 F CA -0.671 57.334 58.000 0.007 0.000 0.989 202 F CB 1.169 40.169 39.000 -0.000 0.000 1.245 202 F HN 0.504 nan 8.300 nan 0.000 0.486 203 R N -0.336 120.298 120.500 0.223 0.000 2.210 203 R HA 0.185 4.525 4.340 -0.000 0.000 0.203 203 R C -0.112 176.254 176.300 0.110 0.000 1.010 203 R CA 0.640 56.815 56.100 0.124 0.000 1.008 203 R CB -0.054 30.298 30.300 0.087 0.000 0.923 203 R HN 0.522 nan 8.270 nan 0.000 0.469 204 S N -1.068 114.709 115.700 0.129 0.000 2.569 204 S HA 0.338 4.808 4.470 -0.000 0.000 0.280 204 S C 0.767 175.378 174.600 0.018 0.000 1.111 204 S CA -0.940 57.297 58.200 0.061 0.000 0.887 204 S CB 2.272 65.494 63.200 0.037 0.000 1.095 204 S HN -0.140 nan 8.310 nan 0.000 0.476 205 V N 1.209 121.122 119.914 -0.002 0.000 2.358 205 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 205 V C 2.381 178.420 176.094 -0.092 0.000 1.047 205 V CA 2.450 64.732 62.300 -0.030 0.000 1.035 205 V CB -1.055 30.768 31.823 0.000 0.000 0.658 205 V HN 1.064 nan 8.190 nan 0.000 0.452 206 D N 0.054 120.408 120.400 -0.077 0.000 2.144 206 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 206 D C 2.115 178.322 176.300 -0.156 0.000 0.978 206 D CA 1.303 55.243 54.000 -0.100 0.000 0.833 206 D CB -0.050 40.711 40.800 -0.066 0.000 0.961 206 D HN 0.539 nan 8.370 nan 0.000 0.470 207 E N -0.797 119.309 120.200 -0.155 0.000 2.150 207 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 207 E C 1.949 178.190 176.600 -0.598 0.000 0.985 207 E CA 1.164 57.441 56.400 -0.205 0.000 0.814 207 E CB 0.032 29.724 29.700 -0.014 0.000 0.752 207 E HN 0.299 nan 8.360 nan 0.000 0.466 208 T N 0.546 114.652 114.554 -0.748 0.000 2.746 208 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 208 T C 2.012 176.315 174.700 -0.662 0.000 1.039 208 T CA 1.683 63.101 62.100 -1.137 0.000 1.142 208 T CB -0.344 68.209 68.868 -0.524 0.000 0.866 208 T HN 0.177 nan 8.240 nan 0.000 0.444 209 T N 1.498 115.817 114.554 -0.392 0.000 2.737 209 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 209 T C 2.140 176.692 174.700 -0.246 0.000 1.038 209 T CA 1.055 62.997 62.100 -0.263 0.000 1.144 209 T CB -0.314 68.451 68.868 -0.172 0.000 0.866 209 T HN 0.191 nan 8.240 nan 0.000 0.434 210 Q N 1.123 120.774 119.800 -0.248 0.000 2.096 210 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 210 Q C 2.347 178.184 176.000 -0.272 0.000 0.982 210 Q CA 1.631 57.301 55.803 -0.222 0.000 0.850 210 Q CB -0.694 27.941 28.738 -0.172 0.000 0.901 210 Q HN 0.558 nan 8.270 nan 0.000 0.422 211 A N -0.386 122.288 122.820 -0.243 0.000 2.070 211 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 211 A C 1.873 179.418 177.584 -0.064 0.000 1.159 211 A CA 1.304 53.298 52.037 -0.072 0.000 0.656 211 A CB -0.543 18.565 19.000 0.180 0.000 0.800 211 A HN 0.442 nan 8.150 nan 0.000 0.453 212 M N -0.600 118.921 119.600 -0.131 0.000 2.446 212 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 212 M C 2.158 178.414 176.300 -0.072 0.000 1.066 212 M CA 1.023 56.283 55.300 -0.066 0.000 1.087 212 M CB -0.320 32.223 32.600 -0.095 0.000 1.406 212 M HN 0.482 nan 8.290 nan 0.000 0.459 213 A N -0.552 122.137 122.820 -0.217 0.000 2.209 213 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 213 A C 1.167 178.664 177.584 -0.146 0.000 1.158 213 A CA 0.791 52.691 52.037 -0.228 0.000 0.742 213 A CB -0.656 18.131 19.000 -0.354 0.000 0.790 213 A HN 0.408 nan 8.150 nan 0.000 0.472 214 F N 0.345 120.339 119.950 0.075 0.000 2.692 214 F HA 0.173 4.700 4.527 0.000 0.000 0.303 214 F C 0.487 176.363 175.800 0.127 0.000 1.114 214 F CA -1.431 56.631 58.000 0.104 0.000 1.361 214 F CB -0.645 38.457 39.000 0.171 0.000 1.063 214 F HN 0.120 nan 8.300 nan 0.000 0.550 215 D N -0.074 120.466 120.400 0.233 0.000 2.417 215 D HA 0.359 4.999 4.640 -0.000 0.000 0.250 215 D C 1.318 177.716 176.300 0.163 0.000 1.166 215 D CA 1.426 55.533 54.000 0.179 0.000 0.881 215 D CB 0.655 41.521 40.800 0.111 0.000 1.164 215 D HN 0.421 nan 8.370 nan 0.000 0.467 216 G N 3.556 112.451 108.800 0.160 0.000 2.195 216 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 216 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 216 G C 0.711 175.695 174.900 0.139 0.000 0.984 216 G CA 0.027 45.205 45.100 0.131 0.000 0.633 216 G HN 0.675 nan 8.290 nan 0.000 0.525 217 I N 1.298 121.973 120.570 0.176 0.000 2.880 217 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 217 I C 0.791 177.000 176.117 0.152 0.000 1.220 217 I CA -0.435 60.964 61.300 0.164 0.000 1.435 217 I CB 0.271 38.366 38.000 0.158 0.000 1.339 217 I HN 0.200 nan 8.210 nan 0.000 0.583 218 I N 8.888 129.539 120.570 0.134 0.000 2.416 218 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 218 I C -1.079 175.128 176.117 0.151 0.000 1.051 218 I CA 0.198 61.565 61.300 0.112 0.000 1.375 218 I CB 0.488 38.531 38.000 0.072 0.000 1.407 218 I HN 0.393 nan 8.210 nan 0.000 0.516 219 F N 7.497 127.360 119.950 -0.145 0.000 2.671 219 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 219 F C -0.423 175.219 175.800 -0.263 0.000 1.189 219 F CA -0.579 57.198 58.000 -0.372 0.000 0.988 219 F CB 0.821 39.403 39.000 -0.697 0.000 1.258 219 F HN 0.552 nan 8.300 nan 0.000 0.471 220 Q N 4.430 123.867 119.800 -0.604 0.000 2.452 220 Q HA -0.191 4.149 4.340 -0.000 0.000 0.318 220 Q C 1.247 177.081 176.000 -0.276 0.000 1.386 220 Q CA 1.376 56.859 55.803 -0.534 0.000 0.872 220 Q CB -1.850 26.391 28.738 -0.829 0.000 1.151 220 Q HN 1.589 nan 8.270 nan 0.000 0.417 221 G N -1.086 107.620 108.800 -0.156 0.000 2.257 221 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 221 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 221 G C 0.100 174.972 174.900 -0.048 0.000 0.984 221 G CA 0.837 45.888 45.100 -0.082 0.000 0.626 221 G HN 0.374 nan 8.290 nan 0.000 0.540 222 Q N 0.400 120.168 119.800 -0.054 0.000 2.256 222 Q HA 0.588 4.928 4.340 -0.000 0.000 0.257 222 Q C -0.216 175.813 176.000 0.048 0.000 0.936 222 Q CA -0.203 55.602 55.803 0.003 0.000 0.903 222 Q CB 1.759 30.503 28.738 0.009 0.000 1.263 222 Q HN 0.242 nan 8.270 nan 0.000 0.440 223 S N 3.370 119.107 115.700 0.061 0.000 2.416 223 S HA 0.349 4.819 4.470 -0.000 0.000 0.287 223 S C -0.000 174.662 174.600 0.105 0.000 1.139 223 S CA -0.562 57.689 58.200 0.084 0.000 1.058 223 S CB -0.191 63.051 63.200 0.071 0.000 0.967 223 S HN 0.434 nan 8.310 nan 0.000 0.495 224 L N 4.780 126.085 121.223 0.137 0.000 2.410 224 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 224 L C 0.591 177.545 176.870 0.140 0.000 1.152 224 L CA -0.139 54.793 54.840 0.152 0.000 0.855 224 L CB 0.337 42.527 42.059 0.219 0.000 1.129 224 L HN 0.554 nan 8.230 nan 0.000 0.463 225 K N 4.730 125.197 120.400 0.113 0.000 2.299 225 K HA 0.456 4.776 4.320 -0.000 0.000 0.268 225 K C -0.733 175.935 176.600 0.113 0.000 1.075 225 K CA -0.312 56.050 56.287 0.126 0.000 0.936 225 K CB 0.434 33.027 32.500 0.156 0.000 1.228 225 K HN 0.471 nan 8.250 nan 0.000 0.454 226 I N 4.965 125.609 120.570 0.123 0.000 2.342 226 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 226 I C 0.227 176.409 176.117 0.109 0.000 1.010 226 I CA -0.680 60.678 61.300 0.098 0.000 1.308 226 I CB 0.901 38.980 38.000 0.132 0.000 1.400 226 I HN 0.455 nan 8.210 nan 0.000 0.488 227 R N 5.419 125.996 120.500 0.128 0.000 2.799 227 R HA 0.546 4.886 4.340 -0.000 0.000 0.270 227 R C -0.688 175.628 176.300 0.028 0.000 1.010 227 R CA -1.079 55.075 56.100 0.090 0.000 0.916 227 R CB 1.867 32.234 30.300 0.112 0.000 1.228 227 R HN 0.564 nan 8.270 nan 0.000 0.469 228 R N 1.055 121.540 120.500 -0.026 0.000 2.637 228 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 228 R C -2.030 174.304 176.300 0.056 0.000 1.089 228 R CA -1.594 54.453 56.100 -0.089 0.000 1.177 228 R CB -0.220 29.922 30.300 -0.263 0.000 1.091 228 R HN 0.239 nan 8.270 nan 0.000 0.540 229 P HA -0.022 nan 4.420 nan 0.000 0.273 229 P C 0.267 177.742 177.300 0.292 0.000 1.250 229 P CA -0.120 63.188 63.100 0.347 0.000 0.793 229 P CB 0.391 32.358 31.700 0.446 0.000 1.011 230 H N 1.129 120.293 119.070 0.156 0.000 2.395 230 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 230 H C 0.968 176.358 175.328 0.103 0.000 1.070 230 H CA 1.645 57.742 56.048 0.083 0.000 1.356 230 H CB 0.053 29.832 29.762 0.028 0.000 1.401 230 H HN 0.439 nan 8.280 nan 0.000 0.524 231 D N -0.427 120.049 120.400 0.127 0.000 2.348 231 D HA -0.163 4.477 4.640 -0.000 0.000 0.216 231 D C 0.743 177.079 176.300 0.060 0.000 0.970 231 D CA -0.074 53.950 54.000 0.040 0.000 0.889 231 D CB -1.099 39.745 40.800 0.073 0.000 0.912 231 D HN 0.330 nan 8.370 nan 0.000 0.524 232 Y N 2.185 122.498 120.300 0.022 0.000 2.480 232 Y HA 0.219 4.769 4.550 -0.000 0.000 0.338 232 Y C 0.164 176.065 175.900 0.001 0.000 1.220 232 Y CA 0.058 58.175 58.100 0.028 0.000 1.430 232 Y CB 0.417 38.911 38.460 0.058 0.000 1.311 232 Y HN 0.141 nan 8.280 nan 0.000 0.575 233 Q N 4.556 123.688 119.800 -1.114 0.000 2.503 233 Q HA 0.464 4.804 4.340 -0.000 0.000 0.268 233 Q C -3.178 172.222 176.000 -0.999 0.000 0.982 233 Q CA -2.196 53.093 55.803 -0.857 0.000 0.907 233 Q CB 1.443 29.973 28.738 -0.345 0.000 1.467 233 Q HN 0.353 nan 8.270 nan 0.000 0.394 234 P HA -0.029 nan 4.420 nan 0.000 0.266 234 P C -0.683 176.551 177.300 -0.110 0.000 1.186 234 P CA 0.152 63.138 63.100 -0.189 0.000 0.767 234 P CB 0.446 32.201 31.700 0.092 0.000 0.820 235 L N 5.455 126.662 121.223 -0.027 0.000 2.439 235 L HA 0.076 4.416 4.340 -0.000 0.000 0.269 235 L C -0.942 175.929 176.870 0.002 0.000 1.179 235 L CA -1.325 53.508 54.840 -0.011 0.000 0.828 235 L CB -0.114 41.952 42.059 0.013 0.000 1.106 235 L HN 0.389 nan 8.230 nan 0.000 0.467 236 P HA -0.222 nan 4.420 nan 0.000 0.222 236 P C 0.497 177.806 177.300 0.014 0.000 1.155 236 P CA 1.393 64.497 63.100 0.006 0.000 0.890 236 P CB 0.109 31.807 31.700 -0.005 0.000 0.790 259 H N 0.685 119.780 119.070 0.041 0.000 2.512 259 H HA 0.345 4.901 4.556 -0.000 0.000 0.276 259 H C 0.282 175.652 175.328 0.070 0.000 1.126 259 H CA 0.229 56.313 56.048 0.059 0.000 1.060 259 H CB 0.333 30.138 29.762 0.072 0.000 1.646 259 H HN 0.485 nan 8.280 nan 0.000 0.571 260 K N 1.812 122.287 120.400 0.125 0.000 2.524 260 K HA 0.044 4.364 4.320 -0.000 0.000 0.279 260 K C -0.690 176.005 176.600 0.157 0.000 0.993 260 K CA 0.104 56.464 56.287 0.122 0.000 1.030 260 K CB 0.367 32.924 32.500 0.094 0.000 0.891 260 K HN 0.250 nan 8.250 nan 0.000 0.488 261 L N 4.703 126.017 121.223 0.152 0.000 2.334 261 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 261 L C -0.338 176.658 176.870 0.210 0.000 1.020 261 L CA -1.157 53.777 54.840 0.157 0.000 0.812 261 L CB 1.008 43.113 42.059 0.077 0.000 1.264 261 L HN 0.624 nan 8.230 nan 0.000 0.439 262 F N 3.094 123.065 119.950 0.036 0.000 2.436 262 F HA 0.628 5.155 4.527 -0.000 0.000 0.340 262 F C -0.762 174.938 175.800 -0.168 0.000 1.113 262 F CA -0.581 57.341 58.000 -0.130 0.000 1.022 262 F CB 0.999 39.975 39.000 -0.039 0.000 1.128 262 F HN 0.143 nan 8.300 nan 0.000 0.466 263 I N 6.201 126.172 120.570 -0.998 0.000 2.448 263 I HA 0.545 4.715 4.170 -0.000 0.000 0.281 263 I C 0.212 175.773 176.117 -0.928 0.000 1.027 263 I CA -0.188 60.696 61.300 -0.694 0.000 1.111 263 I CB 1.327 39.114 38.000 -0.355 0.000 1.236 263 I HN 0.728 nan 8.210 nan 0.000 0.452 264 G N 2.418 110.773 108.800 -0.742 0.000 2.667 264 G HA2 0.582 4.542 3.960 -0.000 0.000 0.310 264 G HA3 0.582 4.542 3.960 -0.000 0.000 0.310 264 G C 0.573 175.384 174.900 -0.148 0.000 1.259 264 G CA -0.463 44.391 45.100 -0.409 0.000 1.019 264 G HN 1.051 nan 8.290 nan 0.000 0.496 265 G N -1.645 107.120 108.800 -0.058 0.000 2.143 265 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 265 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 265 G C 0.385 175.240 174.900 -0.075 0.000 0.981 265 G CA 0.380 45.457 45.100 -0.040 0.000 0.665 265 G HN 0.649 nan 8.290 nan 0.000 0.528 266 L N 1.003 122.160 121.223 -0.110 0.000 2.426 266 L HA 0.343 4.683 4.340 -0.000 0.000 0.271 266 L C -1.649 175.110 176.870 -0.185 0.000 1.169 266 L CA -1.814 52.938 54.840 -0.148 0.000 0.836 266 L CB 0.615 42.578 42.059 -0.161 0.000 1.112 266 L HN -0.083 nan 8.230 nan 0.000 0.465 267 P HA 0.047 nan 4.420 nan 0.000 0.271 267 P C -0.141 176.882 177.300 -0.462 0.000 1.216 267 P CA -0.290 62.524 63.100 -0.477 0.000 0.771 267 P CB 0.488 31.583 31.700 -1.007 0.000 0.864 268 N N 2.472 121.020 118.700 -0.253 0.000 2.348 268 N HA -0.272 4.468 4.740 -0.000 0.000 0.185 268 N C 1.349 176.812 175.510 -0.079 0.000 1.019 268 N CA 1.578 54.558 53.050 -0.116 0.000 0.880 268 N CB -1.257 37.228 38.487 -0.003 0.000 0.965 268 N HN 0.525 nan 8.380 nan 0.000 0.437 269 Y N -0.546 119.750 120.300 -0.008 0.000 2.314 269 Y HA 0.240 4.790 4.550 0.000 0.000 0.293 269 Y C 0.446 176.342 175.900 -0.007 0.000 1.129 269 Y CA -0.679 57.417 58.100 -0.007 0.000 1.201 269 Y CB -0.788 37.669 38.460 -0.004 0.000 0.999 269 Y HN -0.128 nan 8.280 nan 0.000 0.541 270 L N 3.362 124.516 121.223 -0.115 0.000 2.506 270 L HA -0.005 4.335 4.340 -0.000 0.000 0.281 270 L C 0.487 177.350 176.870 -0.011 0.000 1.228 270 L CA 0.152 54.971 54.840 -0.034 0.000 0.850 270 L CB -0.109 41.883 42.059 -0.111 0.000 1.110 270 L HN 0.516 nan 8.230 nan 0.000 0.496 271 N N -0.039 118.669 118.700 0.014 0.000 2.531 271 N HA 0.202 4.942 4.740 -0.000 0.000 0.290 271 N C -0.043 175.484 175.510 0.028 0.000 1.257 271 N CA -0.651 52.411 53.050 0.020 0.000 0.863 271 N CB 1.196 39.697 38.487 0.024 0.000 1.320 271 N HN 0.441 nan 8.380 nan 0.000 0.538 272 D N 0.719 121.156 120.400 0.063 0.000 2.303 272 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 272 D C 1.059 177.313 176.300 -0.077 0.000 1.011 272 D CA 1.945 56.004 54.000 0.098 0.000 0.860 272 D CB -0.405 40.472 40.800 0.129 0.000 0.961 272 D HN 0.587 nan 8.370 nan 0.000 0.453 273 D N 0.349 120.709 120.400 -0.066 0.000 2.149 273 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 273 D C 2.126 178.365 176.300 -0.101 0.000 0.990 273 D CA 0.930 54.870 54.000 -0.100 0.000 0.839 273 D CB -0.188 40.581 40.800 -0.052 0.000 0.948 273 D HN 0.489 nan 8.370 nan 0.000 0.460 274 Q N 0.563 120.328 119.800 -0.058 0.000 2.046 274 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 274 Q C 2.660 178.622 176.000 -0.063 0.000 0.975 274 Q CA 0.846 56.624 55.803 -0.040 0.000 0.836 274 Q CB -0.111 28.624 28.738 -0.005 0.000 0.896 274 Q HN 0.147 nan 8.270 nan 0.000 0.428 275 V N 1.730 121.604 119.914 -0.067 0.000 2.295 275 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 275 V C 2.207 178.193 176.094 -0.180 0.000 1.049 275 V CA 1.801 64.068 62.300 -0.054 0.000 1.024 275 V CB -0.562 31.319 31.823 0.098 0.000 0.648 275 V HN 0.297 nan 8.190 nan 0.000 0.447 276 K N -0.249 119.888 120.400 -0.439 0.000 2.063 276 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 276 K C 2.264 178.719 176.600 -0.242 0.000 1.048 276 K CA 1.902 57.838 56.287 -0.585 0.000 0.928 276 K CB -0.238 31.849 32.500 -0.687 0.000 0.713 276 K HN 0.580 nan 8.250 nan 0.000 0.442 277 E N 0.919 121.028 120.200 -0.152 0.000 2.118 277 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 277 E C 1.968 178.562 176.600 -0.010 0.000 0.992 277 E CA 0.685 57.046 56.400 -0.065 0.000 0.804 277 E CB 0.053 29.725 29.700 -0.047 0.000 0.741 277 E HN 0.162 nan 8.360 nan 0.000 0.458 278 L N 0.907 122.126 121.223 -0.006 0.000 2.201 278 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 278 L C 1.974 178.921 176.870 0.129 0.000 1.105 278 L CA 1.236 56.108 54.840 0.053 0.000 0.775 278 L CB -0.325 41.753 42.059 0.032 0.000 0.913 278 L HN 0.304 nan 8.230 nan 0.000 0.440 279 L N -1.412 119.866 121.223 0.090 0.000 2.130 279 L HA -0.082 4.258 4.340 -0.000 0.000 0.200 279 L C 2.376 179.435 176.870 0.315 0.000 1.075 279 L CA 1.035 55.985 54.840 0.183 0.000 0.768 279 L CB -1.126 40.955 42.059 0.037 0.000 0.933 279 L HN 0.070 nan 8.230 nan 0.000 0.451 280 T N 0.276 114.924 114.554 0.157 0.000 2.751 280 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 280 T C 2.098 176.904 174.700 0.176 0.000 1.045 280 T CA 1.773 63.967 62.100 0.157 0.000 1.142 280 T CB -0.511 68.378 68.868 0.035 0.000 0.851 280 T HN 0.586 nan 8.240 nan 0.000 0.474 281 S N 1.723 117.518 115.700 0.159 0.000 2.372 281 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 281 S C 1.617 176.203 174.600 -0.024 0.000 1.044 281 S CA 1.371 59.597 58.200 0.044 0.000 1.050 281 S CB -1.079 62.125 63.200 0.006 0.000 0.901 281 S HN 0.495 nan 8.310 nan 0.000 0.447 282 F N 2.916 122.872 119.950 0.010 0.000 2.802 282 F HA 0.433 4.960 4.527 -0.000 0.000 0.300 282 F C 1.633 177.310 175.800 -0.205 0.000 1.168 282 F CA 0.434 58.364 58.000 -0.116 0.000 1.433 282 F CB -0.347 38.532 39.000 -0.201 0.000 1.115 282 F HN 0.661 nan 8.300 nan 0.000 0.582 283 G N -0.974 107.884 108.800 0.097 0.000 2.347 283 G HA2 0.152 4.112 3.960 -0.000 0.000 0.321 283 G HA3 0.152 4.112 3.960 -0.000 0.000 0.321 283 G C -3.243 171.797 174.900 0.234 0.000 1.412 283 G CA -1.434 43.707 45.100 0.068 0.000 0.990 283 G HN -0.294 nan 8.290 nan 0.000 0.637 284 P HA 0.460 nan 4.420 nan 0.000 0.271 284 P C -0.014 177.425 177.300 0.232 0.000 1.216 284 P CA -0.211 62.984 63.100 0.159 0.000 0.776 284 P CB 0.610 32.362 31.700 0.086 0.000 0.881 285 L N 3.303 124.603 121.223 0.129 0.000 2.357 285 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 285 L C 1.653 178.554 176.870 0.051 0.000 1.080 285 L CA -0.286 54.584 54.840 0.050 0.000 0.803 285 L CB 1.074 43.113 42.059 -0.034 0.000 1.174 285 L HN 0.446 nan 8.230 nan 0.000 0.443 286 K N 1.118 121.546 120.400 0.046 0.000 2.354 286 K HA 0.520 4.840 4.320 -0.000 0.000 0.194 286 K C 0.150 176.777 176.600 0.045 0.000 1.045 286 K CA 0.153 56.467 56.287 0.045 0.000 1.026 286 K CB 0.761 33.289 32.500 0.046 0.000 0.866 286 K HN 0.545 nan 8.250 nan 0.000 0.530 287 A N 0.753 123.606 122.820 0.055 0.000 2.589 287 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 287 A C -2.033 175.642 177.584 0.152 0.000 1.062 287 A CA -0.700 51.384 52.037 0.079 0.000 0.686 287 A CB 1.144 20.172 19.000 0.047 0.000 1.282 287 A HN 0.282 nan 8.150 nan 0.000 0.404 288 F N 2.292 122.233 119.950 -0.015 0.000 2.672 288 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 288 F C -1.826 173.981 175.800 0.012 0.000 1.113 288 F CA -0.380 57.612 58.000 -0.013 0.000 0.996 288 F CB 1.817 40.790 39.000 -0.045 0.000 1.286 288 F HN 0.827 nan 8.300 nan 0.000 0.441 289 N N 5.536 123.643 118.700 -0.989 0.000 2.493 289 N HA 0.363 5.103 4.740 -0.000 0.000 0.279 289 N C -2.592 172.448 175.510 -0.782 0.000 1.082 289 N CA -0.606 52.068 53.050 -0.626 0.000 0.963 289 N CB 2.168 40.538 38.487 -0.196 0.000 1.627 289 N HN 0.776 nan 8.380 nan 0.000 0.499 290 L N 2.147 123.050 121.223 -0.533 0.000 2.265 290 L HA 0.470 4.810 4.340 -0.000 0.000 0.289 290 L C -0.806 175.910 176.870 -0.258 0.000 1.033 290 L CA -0.656 53.965 54.840 -0.365 0.000 0.814 290 L CB 1.316 43.310 42.059 -0.109 0.000 1.203 290 L HN 0.392 nan 8.230 nan 0.000 0.423 291 V N 5.325 125.024 119.914 -0.359 0.000 2.529 291 V HA 0.197 4.317 4.120 -0.000 0.000 0.292 291 V C 0.071 176.000 176.094 -0.275 0.000 1.028 291 V CA -0.115 61.989 62.300 -0.326 0.000 1.074 291 V CB 0.295 31.792 31.823 -0.544 0.000 0.958 291 V HN 0.736 nan 8.190 nan 0.000 0.481 292 K N 3.293 123.606 120.400 -0.146 0.000 2.259 292 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 292 K C -0.356 176.211 176.600 -0.056 0.000 0.936 292 K CA -0.768 55.462 56.287 -0.096 0.000 0.810 292 K CB 1.156 33.621 32.500 -0.058 0.000 1.143 292 K HN 0.586 nan 8.250 nan 0.000 0.427 293 D N 1.257 121.635 120.400 -0.036 0.000 2.493 293 D HA -0.035 4.605 4.640 -0.000 0.000 0.240 293 D C 0.371 176.668 176.300 -0.004 0.000 1.142 293 D CA 0.567 54.562 54.000 -0.009 0.000 0.872 293 D CB 0.937 41.738 40.800 0.002 0.000 1.173 293 D HN 0.524 nan 8.370 nan 0.000 0.467 294 S N 3.026 118.728 115.700 0.004 0.000 2.401 294 S HA -0.297 4.173 4.470 -0.000 0.000 0.236 294 S C 1.668 176.270 174.600 0.003 0.000 1.058 294 S CA 2.001 60.203 58.200 0.004 0.000 1.151 294 S CB -0.226 62.979 63.200 0.009 0.000 1.049 294 S HN 0.726 nan 8.310 nan 0.000 0.432 295 A N 0.871 123.695 122.820 0.005 0.000 1.843 295 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 295 A C 2.359 179.945 177.584 0.004 0.000 1.239 295 A CA 1.770 53.810 52.037 0.005 0.000 0.606 295 A CB -1.573 17.431 19.000 0.007 0.000 0.903 295 A HN 0.482 nan 8.150 nan 0.000 0.455 296 T N -0.501 114.056 114.554 0.006 0.000 2.620 296 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 296 T C 1.727 176.428 174.700 0.003 0.000 1.044 296 T CA 2.790 64.894 62.100 0.006 0.000 1.161 296 T CB -0.905 67.967 68.868 0.007 0.000 0.862 296 T HN 1.764 nan 8.240 nan 0.000 0.438 297 G N 0.939 109.738 108.800 -0.002 0.000 2.176 297 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 297 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 297 G C 0.103 174.997 174.900 -0.010 0.000 0.979 297 G CA 0.322 45.419 45.100 -0.006 0.000 0.641 297 G HN 0.658 nan 8.290 nan 0.000 0.530 298 L N -0.028 121.189 121.223 -0.010 0.000 2.400 298 L HA 0.813 5.153 4.340 -0.000 0.000 0.264 298 L C 1.262 178.108 176.870 -0.040 0.000 1.061 298 L CA -0.549 54.282 54.840 -0.014 0.000 0.799 298 L CB 0.772 42.833 42.059 0.003 0.000 1.240 298 L HN 0.117 nan 8.230 nan 0.000 0.461 299 S N -0.108 115.560 115.700 -0.053 0.000 2.558 299 S HA 0.017 4.487 4.470 -0.000 0.000 0.293 299 S C 0.845 175.382 174.600 -0.105 0.000 1.292 299 S CA -0.258 57.880 58.200 -0.103 0.000 1.063 299 S CB 0.321 63.457 63.200 -0.107 0.000 0.831 299 S HN 0.615 nan 8.310 nan 0.000 0.499 300 K N 3.135 123.428 120.400 -0.179 0.000 2.404 300 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 300 K C 1.388 177.964 176.600 -0.040 0.000 1.023 300 K CA 0.707 56.928 56.287 -0.110 0.000 1.094 300 K CB 0.037 32.440 32.500 -0.163 0.000 0.841 300 K HN 1.015 nan 8.250 nan 0.000 0.523 301 G N 1.709 110.438 108.800 -0.118 0.000 2.159 301 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 301 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 301 G C -0.237 174.644 174.900 -0.032 0.000 0.986 301 G CA 0.474 45.543 45.100 -0.051 0.000 0.651 301 G HN 0.410 nan 8.290 nan 0.000 0.523 302 Y N -2.097 118.071 120.300 -0.220 0.000 2.581 302 Y HA 0.851 5.401 4.550 -0.000 0.000 0.337 302 Y C -0.298 175.299 175.900 -0.505 0.000 1.108 302 Y CA -1.135 56.702 58.100 -0.438 0.000 1.033 302 Y CB 0.883 39.076 38.460 -0.445 0.000 1.318 302 Y HN 1.104 nan 8.280 nan 0.000 0.459 303 A N 2.091 124.530 122.820 -0.635 0.000 2.569 303 A HA 0.885 5.205 4.320 -0.000 0.000 0.290 303 A C -2.274 174.772 177.584 -0.896 0.000 1.136 303 A CA -0.909 50.723 52.037 -0.675 0.000 0.710 303 A CB 1.308 20.006 19.000 -0.503 0.000 1.303 303 A HN 0.650 nan 8.150 nan 0.000 0.413 304 F N -0.058 119.683 119.950 -0.347 0.000 2.551 304 F HA 0.670 5.197 4.527 0.000 0.000 0.316 304 F C 0.529 176.168 175.800 -0.268 0.000 1.089 304 F CA -0.359 57.521 58.000 -0.200 0.000 0.915 304 F CB 2.171 41.119 39.000 -0.087 0.000 1.186 304 F HN 1.004 nan 8.300 nan 0.000 0.456 305 C N 0.772 120.104 119.300 0.053 0.000 3.335 305 C HA 0.922 5.382 4.460 -0.000 0.000 0.356 305 C C -1.335 173.644 174.990 -0.018 0.000 1.570 305 C CA -0.595 58.452 59.018 0.048 0.000 1.271 305 C CB 1.861 29.668 27.740 0.112 0.000 1.873 305 C HN 1.001 nan 8.230 nan 0.000 0.439 306 E N -0.296 119.840 120.200 -0.106 0.000 2.481 306 E HA 0.401 4.751 4.350 -0.000 0.000 0.301 306 E C -1.901 174.628 176.600 -0.117 0.000 0.948 306 E CA -0.309 56.040 56.400 -0.084 0.000 0.804 306 E CB 1.252 30.975 29.700 0.038 0.000 1.265 306 E HN 0.697 nan 8.360 nan 0.000 0.406 307 Y N 1.704 122.045 120.300 0.068 0.000 2.298 307 Y HA 0.111 4.661 4.550 -0.000 0.000 0.329 307 Y C 1.576 177.488 175.900 0.021 0.000 1.293 307 Y CA -0.494 57.633 58.100 0.044 0.000 1.388 307 Y CB 0.825 39.305 38.460 0.034 0.000 1.309 307 Y HN 0.331 nan 8.280 nan 0.000 0.544 308 V N -0.305 119.726 119.914 0.196 0.000 2.283 308 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 308 V C 0.473 176.598 176.094 0.053 0.000 1.039 308 V CA 1.731 64.085 62.300 0.091 0.000 1.016 308 V CB -0.442 31.421 31.823 0.067 0.000 0.650 308 V HN 0.738 nan 8.190 nan 0.000 0.449 309 D N 1.471 121.901 120.400 0.050 0.000 2.402 309 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 309 D C 1.317 177.602 176.300 -0.026 0.000 1.226 309 D CA -0.221 53.774 54.000 -0.008 0.000 0.918 309 D CB 0.180 40.966 40.800 -0.023 0.000 1.043 309 D HN 0.283 nan 8.370 nan 0.000 0.506 310 I N 1.132 121.648 120.570 -0.090 0.000 3.102 310 I HA -0.145 4.025 4.170 -0.000 0.000 0.278 310 I C 0.485 176.487 176.117 -0.193 0.000 1.316 310 I CA 0.893 62.065 61.300 -0.213 0.000 1.425 310 I CB -0.718 36.916 38.000 -0.610 0.000 1.073 310 I HN 0.367 nan 8.210 nan 0.000 0.503 311 N N 1.755 120.388 118.700 -0.112 0.000 2.395 311 N HA -0.020 4.720 4.740 -0.000 0.000 0.175 311 N C 2.066 177.538 175.510 -0.064 0.000 1.029 311 N CA 1.460 54.466 53.050 -0.075 0.000 0.897 311 N CB 0.294 38.749 38.487 -0.054 0.000 0.991 311 N HN 0.557 nan 8.380 nan 0.000 0.441 312 V N -0.665 119.188 119.914 -0.102 0.000 3.241 312 V HA -0.050 4.070 4.120 -0.000 0.000 0.269 312 V C 1.961 177.938 176.094 -0.195 0.000 1.151 312 V CA 1.147 63.340 62.300 -0.179 0.000 1.158 312 V CB -1.223 30.396 31.823 -0.340 0.000 0.764 312 V HN 0.047 nan 8.190 nan 0.000 0.508 313 T N 1.182 115.712 114.554 -0.040 0.000 2.635 313 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 313 T C 1.615 176.335 174.700 0.035 0.000 1.040 313 T CA 2.327 64.486 62.100 0.098 0.000 1.156 313 T CB -0.482 68.482 68.868 0.161 0.000 0.863 313 T HN 0.678 nan 8.240 nan 0.000 0.430 314 D N 1.075 121.486 120.400 0.018 0.000 2.144 314 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 314 D C 2.350 178.641 176.300 -0.015 0.000 0.978 314 D CA 0.943 54.950 54.000 0.011 0.000 0.833 314 D CB -0.196 40.618 40.800 0.022 0.000 0.961 314 D HN 0.517 nan 8.370 nan 0.000 0.470 315 Q N 0.632 120.422 119.800 -0.017 0.000 2.124 315 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 315 Q C 2.243 178.208 176.000 -0.059 0.000 0.977 315 Q CA 1.279 57.102 55.803 0.033 0.000 0.850 315 Q CB -0.075 28.715 28.738 0.086 0.000 0.901 315 Q HN 0.202 nan 8.270 nan 0.000 0.429 316 A N 0.753 123.395 122.820 -0.298 0.000 1.929 316 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 316 A C 2.013 179.303 177.584 -0.490 0.000 1.176 316 A CA 0.825 52.356 52.037 -0.843 0.000 0.628 316 A CB -0.466 18.264 19.000 -0.450 0.000 0.816 316 A HN 0.266 nan 8.150 nan 0.000 0.444 317 I N -0.153 120.307 120.570 -0.184 0.000 2.142 317 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 317 I C 3.035 179.104 176.117 -0.080 0.000 1.078 317 I CA 1.118 62.364 61.300 -0.091 0.000 1.343 317 I CB -0.514 37.477 38.000 -0.015 0.000 1.046 317 I HN 0.359 nan 8.210 nan 0.000 0.405 318 A N 1.146 123.938 122.820 -0.048 0.000 1.873 318 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 318 A C 2.445 180.043 177.584 0.022 0.000 1.193 318 A CA 2.294 54.333 52.037 0.002 0.000 0.629 318 A CB -1.610 17.410 19.000 0.033 0.000 0.826 318 A HN 0.481 nan 8.150 nan 0.000 0.447 319 G N -0.681 108.147 108.800 0.047 0.000 2.418 319 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 319 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 319 G C 1.551 176.521 174.900 0.117 0.000 1.158 319 G CA 1.106 46.330 45.100 0.206 0.000 0.771 319 G HN 0.434 nan 8.290 nan 0.000 0.545 320 L N -0.143 121.029 121.223 -0.086 0.000 2.202 320 L HA 0.143 4.483 4.340 -0.000 0.000 0.205 320 L C 1.122 177.979 176.870 -0.022 0.000 1.083 320 L CA -0.249 54.562 54.840 -0.048 0.000 0.790 320 L CB -0.481 41.492 42.059 -0.144 0.000 0.942 320 L HN 0.096 nan 8.230 nan 0.000 0.452 321 N N 0.705 119.386 118.700 -0.031 0.000 2.412 321 N HA 0.096 4.836 4.740 -0.000 0.000 0.254 321 N C 1.049 176.564 175.510 0.008 0.000 1.232 321 N CA 1.353 54.399 53.050 -0.008 0.000 0.880 321 N CB 0.874 39.361 38.487 -0.001 0.000 1.076 321 N HN 0.336 nan 8.380 nan 0.000 0.458 322 G N 2.847 111.654 108.800 0.010 0.000 2.234 322 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 322 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 322 G C 0.471 175.382 174.900 0.018 0.000 0.987 322 G CA 0.490 45.599 45.100 0.015 0.000 0.625 322 G HN 0.735 nan 8.290 nan 0.000 0.532 323 M N 0.957 120.569 119.600 0.020 0.000 2.245 323 M HA 0.328 4.808 4.480 -0.000 0.000 0.335 323 M C 0.573 176.884 176.300 0.019 0.000 1.155 323 M CA 0.349 55.666 55.300 0.027 0.000 1.055 323 M CB 0.558 33.180 32.600 0.037 0.000 1.670 323 M HN 0.283 nan 8.290 nan 0.000 0.447 324 Q N 4.245 124.059 119.800 0.023 0.000 2.294 324 Q HA 0.417 4.757 4.340 -0.000 0.000 0.257 324 Q C -1.874 174.140 176.000 0.023 0.000 0.955 324 Q CA -0.073 55.743 55.803 0.021 0.000 0.936 324 Q CB 0.798 29.551 28.738 0.024 0.000 1.188 324 Q HN 0.640 nan 8.270 nan 0.000 0.420 325 L N 4.667 125.900 121.223 0.016 0.000 2.406 325 L HA 0.596 4.936 4.340 -0.000 0.000 0.270 325 L C 0.741 177.630 176.870 0.031 0.000 0.982 325 L CA 0.803 55.653 54.840 0.016 0.000 0.843 325 L CB 0.551 42.599 42.059 -0.019 0.000 1.225 325 L HN 0.936 nan 8.230 nan 0.000 0.412 326 G N 4.564 113.411 108.800 0.077 0.000 2.583 326 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 326 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 326 G C 0.247 175.190 174.900 0.073 0.000 1.203 326 G CA 0.572 45.744 45.100 0.120 0.000 0.987 326 G HN 0.757 nan 8.290 nan 0.000 0.554 327 D N 0.976 121.419 120.400 0.071 0.000 2.491 327 D HA 0.327 4.967 4.640 -0.000 0.000 0.228 327 D C 0.566 176.885 176.300 0.032 0.000 1.183 327 D CA 0.237 54.265 54.000 0.047 0.000 0.827 327 D CB 0.130 40.959 40.800 0.048 0.000 0.989 327 D HN 0.624 nan 8.370 nan 0.000 0.494 328 K N 0.250 120.665 120.400 0.024 0.000 2.318 328 K HA 0.449 4.769 4.320 -0.000 0.000 0.249 328 K C -0.715 175.889 176.600 0.006 0.000 0.942 328 K CA -1.118 55.175 56.287 0.010 0.000 0.808 328 K CB 1.761 34.256 32.500 -0.008 0.000 1.189 328 K HN -0.131 nan 8.250 nan 0.000 0.428 329 K N 1.679 122.083 120.400 0.007 0.000 2.240 329 K HA 0.312 4.632 4.320 -0.000 0.000 0.271 329 K C -0.528 176.073 176.600 0.000 0.000 1.018 329 K CA -0.753 55.538 56.287 0.007 0.000 0.874 329 K CB 0.658 33.165 32.500 0.012 0.000 1.098 329 K HN 0.260 nan 8.250 nan 0.000 0.458 330 L N 2.854 124.074 121.223 -0.005 0.000 2.467 330 L HA 0.300 4.640 4.340 -0.000 0.000 0.270 330 L C -0.805 176.061 176.870 -0.006 0.000 1.205 330 L CA -0.146 54.682 54.840 -0.019 0.000 0.828 330 L CB 0.547 42.593 42.059 -0.023 0.000 1.101 330 L HN 0.774 nan 8.230 nan 0.000 0.479 331 L N 5.080 126.296 121.223 -0.012 0.000 2.406 331 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 331 L C -1.378 175.509 176.870 0.029 0.000 0.982 331 L CA -0.207 54.654 54.840 0.034 0.000 0.843 331 L CB 1.626 43.745 42.059 0.099 0.000 1.225 331 L HN 0.274 nan 8.230 nan 0.000 0.412 332 V N 5.766 125.700 119.914 0.032 0.000 2.487 332 V HA 0.752 4.872 4.120 -0.000 0.000 0.298 332 V C -0.597 175.539 176.094 0.070 0.000 1.028 332 V CA -0.364 61.954 62.300 0.030 0.000 0.860 332 V CB 1.576 33.384 31.823 -0.026 0.000 0.991 332 V HN 0.874 nan 8.190 nan 0.000 0.427 333 Q N 3.589 123.462 119.800 0.122 0.000 2.578 333 Q HA 0.586 4.926 4.340 -0.000 0.000 0.284 333 Q C -1.266 174.814 176.000 0.134 0.000 0.960 333 Q CA -1.255 54.611 55.803 0.106 0.000 0.809 333 Q CB 2.022 30.814 28.738 0.090 0.000 1.462 333 Q HN 0.597 nan 8.270 nan 0.000 0.392 334 R N 0.391 120.951 120.500 0.099 0.000 2.570 334 R HA 0.246 4.586 4.340 -0.000 0.000 0.277 334 R C 0.684 177.052 176.300 0.113 0.000 1.039 334 R CA 0.660 56.823 56.100 0.105 0.000 1.065 334 R CB 0.294 30.634 30.300 0.068 0.000 0.964 334 R HN 0.763 nan 8.270 nan 0.000 0.428 335 A N 1.991 124.911 122.820 0.167 0.000 2.258 335 A HA -0.008 4.312 4.320 -0.000 0.000 0.206 335 A C 0.649 178.268 177.584 0.059 0.000 1.222 335 A CA 0.633 52.787 52.037 0.195 0.000 0.822 335 A CB -0.014 19.208 19.000 0.370 0.000 0.804 335 A HN 0.582 nan 8.150 nan 0.000 0.483 336 S N 0.000 115.710 115.700 0.017 0.000 2.498 336 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 336 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 336 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 336 S HN 0.000 nan 8.310 nan 0.000 0.517