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 2bt8_1_A DATA FIRST_RESID 157 DATA SEQUENCE SHGLSFSPPL SVADGVVSLD MDPYFCSQRV SLTSYSAEAQ LMQFRWMARG DATA SEQUENCE TNGSSDTIDM TVNAHCHGRR TDYMMSSTGN LTVTSNVVLL TFDLSDITXX DATA SEQUENCE XSDLARLVPS AGFQAASFPV DVSFTRDSAT HAYQAYGVYS SSRVFTITFP DATA SEQUENCE TGGDGTANIR SLTVRTGIDT 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 157 S HA 0.000 nan 4.470 nan 0.000 0.327 157 S C 0.000 174.332 174.600 -0.447 0.000 1.055 157 S CA 0.000 57.936 58.200 -0.439 0.000 1.107 157 S CB 0.000 62.708 63.200 -0.821 0.000 0.593 158 H N 1.129 120.190 119.070 -0.015 0.000 3.643 158 H HA 0.542 5.091 4.556 -0.011 0.000 0.256 158 H C 1.478 176.788 175.328 -0.030 0.000 1.107 158 H CA 0.415 56.451 56.048 -0.021 0.000 1.175 158 H CB 1.100 30.849 29.762 -0.022 0.000 1.519 158 H HN 0.562 nan 8.280 nan 0.000 0.565 159 G N 1.869 110.705 108.800 0.059 0.000 2.536 159 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.280 159 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.280 159 G C -0.374 174.509 174.900 -0.028 0.000 1.152 159 G CA 0.100 45.206 45.100 0.010 0.000 0.970 159 G HN 0.498 nan 8.290 nan 0.000 0.549 160 L N -1.871 119.312 121.223 -0.067 0.000 2.482 160 L HA 0.858 5.192 4.340 -0.011 0.000 0.263 160 L C -0.433 176.260 176.870 -0.295 0.000 0.957 160 L CA -0.546 54.186 54.840 -0.179 0.000 0.836 160 L CB 1.991 43.926 42.059 -0.205 0.000 1.324 160 L HN 0.774 nan 8.230 nan 0.000 0.406 161 S N 2.097 117.566 115.700 -0.384 0.000 2.726 161 S HA 0.856 5.319 4.470 -0.011 0.000 0.308 161 S C -1.250 172.917 174.600 -0.721 0.000 1.115 161 S CA -0.366 57.600 58.200 -0.390 0.000 0.965 161 S CB 1.483 64.601 63.200 -0.136 0.000 1.145 161 S HN 0.517 nan 8.310 nan 0.000 0.532 162 F N 1.494 121.450 119.950 0.009 0.000 2.536 162 F HA 0.400 4.920 4.527 -0.011 0.000 0.322 162 F C 0.498 176.302 175.800 0.007 0.000 1.144 162 F CA -0.747 57.258 58.000 0.008 0.000 0.924 162 F CB 1.562 40.567 39.000 0.009 0.000 1.181 162 F HN 0.453 nan 8.300 nan 0.000 0.438 163 S N 2.322 118.111 115.700 0.148 0.000 2.616 163 S HA 0.670 5.134 4.470 -0.011 0.000 0.277 163 S C -2.892 171.762 174.600 0.091 0.000 1.234 163 S CA -1.744 56.510 58.200 0.090 0.000 1.028 163 S CB 1.224 64.452 63.200 0.046 0.000 0.988 163 S HN 0.224 nan 8.310 nan 0.000 0.522 164 P HA 0.165 nan 4.420 nan 0.000 0.267 164 P C -1.671 175.655 177.300 0.043 0.000 1.200 164 P CA -1.004 62.125 63.100 0.048 0.000 0.772 164 P CB -0.141 31.578 31.700 0.032 0.000 0.855 165 P HA 0.099 nan 4.420 nan 0.000 0.255 165 P C -0.304 177.017 177.300 0.034 0.000 1.301 165 P CA 0.399 63.520 63.100 0.035 0.000 0.817 165 P CB 0.379 32.101 31.700 0.037 0.000 1.259 166 L N 0.573 121.826 121.223 0.050 0.000 2.326 166 L HA 0.365 4.699 4.340 -0.011 0.000 0.278 166 L C 0.896 177.791 176.870 0.042 0.000 1.092 166 L CA -0.139 54.723 54.840 0.038 0.000 0.810 166 L CB 1.061 43.181 42.059 0.101 0.000 1.153 166 L HN 0.063 nan 8.230 nan 0.000 0.439 167 S N 2.641 118.328 115.700 -0.021 0.000 2.638 167 S HA 0.765 5.229 4.470 -0.011 0.000 0.274 167 S C -1.237 173.318 174.600 -0.075 0.000 1.157 167 S CA -0.765 57.432 58.200 -0.005 0.000 0.826 167 S CB 2.214 65.418 63.200 0.007 0.000 1.139 167 S HN 0.430 nan 8.310 nan 0.000 0.474 168 V N 0.013 119.912 119.914 -0.025 0.000 2.841 168 V HA 0.938 5.051 4.120 -0.011 0.000 0.310 168 V C -1.083 175.004 176.094 -0.012 0.000 1.090 168 V CA 0.016 62.287 62.300 -0.047 0.000 0.930 168 V CB 1.426 33.232 31.823 -0.028 0.000 1.014 168 V HN 1.932 nan 8.190 nan 0.000 0.425 169 A N 3.756 126.562 122.820 -0.023 0.000 2.442 169 A HA 0.734 5.047 4.320 -0.011 0.000 0.284 169 A C -0.428 177.150 177.584 -0.010 0.000 1.058 169 A CA 0.052 52.084 52.037 -0.009 0.000 0.738 169 A CB 0.910 19.904 19.000 -0.011 0.000 1.242 169 A HN 1.388 nan 8.150 nan 0.000 0.421 170 D N 1.663 122.063 120.400 0.001 0.000 2.699 170 D HA -0.114 4.519 4.640 -0.011 0.000 0.239 170 D C 1.040 177.340 176.300 0.000 0.000 1.136 170 D CA 2.718 56.719 54.000 0.002 0.000 0.668 170 D CB -1.415 39.383 40.800 -0.003 0.000 1.060 170 D HN 2.145 nan 8.370 nan 0.000 0.429 171 G N -1.109 107.696 108.800 0.008 0.000 2.390 171 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.299 171 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.299 171 G C 0.203 175.092 174.900 -0.020 0.000 1.002 171 G CA 0.351 45.457 45.100 0.009 0.000 0.979 171 G HN 0.809 nan 8.290 nan 0.000 0.513 172 V N 0.020 119.907 119.914 -0.044 0.000 2.407 172 V HA 0.495 4.609 4.120 -0.011 0.000 0.291 172 V C 0.491 176.509 176.094 -0.127 0.000 1.018 172 V CA -0.998 61.260 62.300 -0.072 0.000 0.842 172 V CB 1.918 33.709 31.823 -0.052 0.000 0.996 172 V HN 0.224 nan 8.190 nan 0.000 0.426 173 V N 3.871 123.660 119.914 -0.207 0.000 2.509 173 V HA 0.547 4.660 4.120 -0.011 0.000 0.284 173 V C 0.421 176.377 176.094 -0.230 0.000 1.047 173 V CA 0.219 62.310 62.300 -0.349 0.000 0.952 173 V CB 1.638 33.034 31.823 -0.712 0.000 0.988 173 V HN 0.910 nan 8.190 nan 0.000 0.469 174 S N 3.362 118.946 115.700 -0.194 0.000 2.599 174 S HA 0.649 5.112 4.470 -0.011 0.000 0.287 174 S C -1.076 173.475 174.600 -0.082 0.000 1.105 174 S CA -0.519 57.614 58.200 -0.111 0.000 0.899 174 S CB 1.773 64.929 63.200 -0.074 0.000 1.100 174 S HN 0.536 nan 8.310 nan 0.000 0.482 175 L N 3.431 124.625 121.223 -0.048 0.000 2.260 175 L HA 0.404 4.738 4.340 -0.011 0.000 0.289 175 L C -0.828 176.039 176.870 -0.004 0.000 1.057 175 L CA -0.213 54.618 54.840 -0.016 0.000 0.811 175 L CB 0.313 42.371 42.059 -0.002 0.000 1.184 175 L HN 0.506 nan 8.230 nan 0.000 0.429 176 D N 6.686 127.090 120.400 0.007 0.000 2.348 176 D HA 0.251 4.885 4.640 -0.011 0.000 0.253 176 D C -0.122 176.200 176.300 0.037 0.000 1.161 176 D CA 0.480 54.490 54.000 0.016 0.000 0.876 176 D CB 0.935 41.746 40.800 0.018 0.000 1.160 176 D HN 0.483 nan 8.370 nan 0.000 0.459 177 M N 1.410 121.034 119.600 0.039 0.000 2.321 177 M HA 0.131 4.605 4.480 -0.011 0.000 0.315 177 M C -0.349 176.000 176.300 0.081 0.000 1.052 177 M CA -1.068 54.273 55.300 0.068 0.000 0.936 177 M CB 2.177 34.805 32.600 0.047 0.000 1.639 177 M HN 0.066 nan 8.290 nan 0.000 0.433 178 D N 5.207 125.689 120.400 0.137 0.000 2.338 178 D HA 0.168 4.802 4.640 -0.011 0.000 0.255 178 D C -1.692 174.699 176.300 0.151 0.000 1.237 178 D CA -1.923 52.170 54.000 0.155 0.000 0.883 178 D CB 1.136 42.051 40.800 0.191 0.000 1.087 178 D HN 0.232 nan 8.370 nan 0.000 0.485 179 P HA -0.149 nan 4.420 nan 0.000 0.220 179 P C 0.799 178.059 177.300 -0.066 0.000 1.148 179 P CA 0.902 63.966 63.100 -0.060 0.000 0.803 179 P CB -0.069 31.519 31.700 -0.186 0.000 0.782 180 Y N -2.349 118.010 120.300 0.098 0.000 2.639 180 Y HA -0.003 4.540 4.550 -0.011 0.000 0.297 180 Y C 2.114 178.085 175.900 0.119 0.000 1.151 180 Y CA 0.763 58.893 58.100 0.051 0.000 1.335 180 Y CB -0.626 37.813 38.460 -0.034 0.000 0.994 180 Y HN -0.046 nan 8.280 nan 0.000 0.548 181 F N -0.886 119.149 119.950 0.140 0.000 2.747 181 F HA 0.298 4.818 4.527 -0.011 0.000 0.305 181 F C 0.555 176.425 175.800 0.117 0.000 1.065 181 F CA -0.586 57.477 58.000 0.104 0.000 1.230 181 F CB 0.536 39.569 39.000 0.055 0.000 1.027 181 F HN -0.006 nan 8.300 nan 0.000 0.607 182 C N -0.616 118.656 119.300 -0.047 0.000 3.249 182 C HA 0.809 5.263 4.460 -0.011 0.000 0.350 182 C C -0.644 174.317 174.990 -0.049 0.000 1.431 182 C CA -0.433 58.483 59.018 -0.171 0.000 1.209 182 C CB 1.051 28.661 27.740 -0.218 0.000 1.546 182 C HN 0.738 nan 8.230 nan 0.000 0.450 183 S N 0.008 115.664 115.700 -0.072 0.000 2.627 183 S HA 0.698 5.161 4.470 -0.011 0.000 0.268 183 S C -1.942 172.622 174.600 -0.059 0.000 1.130 183 S CA -0.372 57.795 58.200 -0.056 0.000 0.819 183 S CB 1.210 64.366 63.200 -0.074 0.000 1.100 183 S HN 2.145 nan 8.310 nan 0.000 0.465 184 Q N 0.522 120.293 119.800 -0.049 0.000 2.337 184 Q HA 0.764 5.097 4.340 -0.011 0.000 0.266 184 Q C -1.069 174.902 176.000 -0.049 0.000 1.023 184 Q CA -0.719 55.056 55.803 -0.046 0.000 0.829 184 Q CB 1.407 30.125 28.738 -0.034 0.000 1.306 184 Q HN 0.559 nan 8.270 nan 0.000 0.449 185 R N 3.031 123.501 120.500 -0.050 0.000 2.564 185 R HA 0.366 4.699 4.340 -0.011 0.000 0.282 185 R C -0.216 176.062 176.300 -0.038 0.000 1.573 185 R CA -0.250 55.822 56.100 -0.046 0.000 1.588 185 R CB 0.280 30.548 30.300 -0.054 0.000 1.154 185 R HN 0.743 nan 8.270 nan 0.000 0.606 186 V N -0.465 119.429 119.914 -0.032 0.000 0.481 186 V HA -0.386 3.727 4.120 -0.011 0.000 0.092 186 V C 0.834 176.912 176.094 -0.026 0.000 2.400 186 V CA 2.301 64.585 62.300 -0.027 0.000 3.646 186 V CB -1.361 30.448 31.823 -0.024 0.000 0.927 186 V HN 0.732 nan 8.190 nan 0.000 0.973 187 S N -0.109 115.574 115.700 -0.028 0.000 2.747 187 S HA 0.767 5.230 4.470 -0.011 0.000 0.300 187 S C -0.746 173.834 174.600 -0.034 0.000 1.121 187 S CA -0.434 57.750 58.200 -0.027 0.000 0.995 187 S CB 2.108 65.294 63.200 -0.023 0.000 1.113 187 S HN 0.879 nan 8.310 nan 0.000 0.547 188 L N 2.144 123.349 121.223 -0.029 0.000 2.433 188 L HA 0.467 4.801 4.340 -0.011 0.000 0.275 188 L C 0.399 177.233 176.870 -0.059 0.000 1.128 188 L CA 1.106 55.924 54.840 -0.036 0.000 0.875 188 L CB 0.097 42.146 42.059 -0.016 0.000 1.171 188 L HN 1.032 nan 8.230 nan 0.000 0.463 189 T N 2.238 116.740 114.554 -0.086 0.000 2.676 189 T HA 0.666 5.009 4.350 -0.011 0.000 0.269 189 T C -0.009 174.590 174.700 -0.169 0.000 0.952 189 T CA 0.076 62.109 62.100 -0.111 0.000 1.040 189 T CB 0.999 69.806 68.868 -0.100 0.000 1.352 189 T HN 0.727 nan 8.240 nan 0.000 0.554 190 S N 0.171 115.760 115.700 -0.184 0.000 2.686 190 S HA 0.473 4.937 4.470 -0.011 0.000 0.270 190 S C -0.118 174.361 174.600 -0.202 0.000 1.194 190 S CA -0.701 57.367 58.200 -0.221 0.000 0.990 190 S CB -0.292 62.818 63.200 -0.150 0.000 1.029 190 S HN 0.832 nan 8.310 nan 0.000 0.560 191 Y N 0.067 120.250 120.300 -0.195 0.000 2.890 191 Y HA 0.253 4.796 4.550 -0.011 0.000 0.341 191 Y C 1.094 176.934 175.900 -0.100 0.000 1.269 191 Y CA -0.134 57.890 58.100 -0.126 0.000 1.517 191 Y CB 0.029 38.448 38.460 -0.067 0.000 1.314 191 Y HN 0.738 nan 8.280 nan 0.000 0.622 192 S N 1.156 116.830 115.700 -0.043 0.000 2.526 192 S HA 0.533 4.996 4.470 -0.011 0.000 0.220 192 S C 0.703 175.277 174.600 -0.042 0.000 1.017 192 S CA -0.115 58.019 58.200 -0.111 0.000 0.930 192 S CB -0.268 62.875 63.200 -0.096 0.000 0.856 192 S HN 1.014 nan 8.310 nan 0.000 0.497 193 A N 2.813 125.639 122.820 0.009 0.000 2.477 193 A HA 0.313 4.626 4.320 -0.011 0.000 0.246 193 A C 0.464 178.110 177.584 0.103 0.000 1.078 193 A CA -0.350 51.616 52.037 -0.118 0.000 0.770 193 A CB -0.107 18.506 19.000 -0.644 0.000 1.011 193 A HN 0.519 nan 8.150 nan 0.000 0.494 194 E N 0.988 121.219 120.200 0.052 0.000 2.708 194 E HA 0.105 4.448 4.350 -0.011 0.000 0.260 194 E C 0.602 177.312 176.600 0.184 0.000 0.937 194 E CA 0.751 57.221 56.400 0.116 0.000 0.953 194 E CB 0.148 29.895 29.700 0.078 0.000 0.915 194 E HN 0.711 nan 8.360 nan 0.000 0.487 195 A N 3.581 126.526 122.820 0.209 0.000 2.332 195 A HA 0.246 4.560 4.320 -0.011 0.000 0.258 195 A C 0.127 177.791 177.584 0.135 0.000 1.087 195 A CA -0.276 51.855 52.037 0.157 0.000 0.802 195 A CB 0.498 19.608 19.000 0.184 0.000 1.042 195 A HN 0.650 nan 8.150 nan 0.000 0.489 196 Q N -0.128 119.738 119.800 0.110 0.000 2.416 196 Q HA 0.679 5.013 4.340 -0.011 0.000 0.281 196 Q C -1.679 174.426 176.000 0.175 0.000 1.067 196 Q CA -0.872 55.010 55.803 0.133 0.000 0.809 196 Q CB 1.700 30.504 28.738 0.109 0.000 1.418 196 Q HN 0.510 nan 8.270 nan 0.000 0.411 197 L N 2.409 123.744 121.223 0.187 0.000 2.313 197 L HA 0.480 4.813 4.340 -0.011 0.000 0.273 197 L C -1.268 175.701 176.870 0.166 0.000 1.028 197 L CA -0.316 54.643 54.840 0.198 0.000 0.871 197 L CB 1.066 43.220 42.059 0.159 0.000 1.242 197 L HN 0.784 nan 8.230 nan 0.000 0.434 198 M N 4.086 123.810 119.600 0.207 0.000 2.235 198 M HA 0.393 4.866 4.480 -0.011 0.000 0.351 198 M C -0.411 176.037 176.300 0.246 0.000 1.178 198 M CA 0.263 55.723 55.300 0.266 0.000 1.143 198 M CB 0.928 33.759 32.600 0.384 0.000 1.530 198 M HN 0.481 nan 8.290 nan 0.000 0.461 199 Q N 4.166 124.103 119.800 0.229 0.000 2.310 199 Q HA 0.737 5.070 4.340 -0.011 0.000 0.270 199 Q C -1.315 174.796 176.000 0.186 0.000 1.025 199 Q CA -0.594 55.258 55.803 0.082 0.000 0.772 199 Q CB 1.760 30.531 28.738 0.054 0.000 1.253 199 Q HN 0.693 nan 8.270 nan 0.000 0.450 200 F N -1.532 118.466 119.950 0.081 0.000 2.831 200 F HA 0.674 5.193 4.527 -0.012 0.000 0.318 200 F C -1.371 174.484 175.800 0.091 0.000 1.174 200 F CA -1.542 56.492 58.000 0.057 0.000 0.918 200 F CB 1.420 40.427 39.000 0.011 0.000 1.364 200 F HN 0.346 nan 8.300 nan 0.000 0.475 201 R N 0.990 121.688 120.500 0.330 0.000 2.460 201 R HA 0.454 4.788 4.340 -0.011 0.000 0.303 201 R C -2.165 174.384 176.300 0.414 0.000 0.968 201 R CA -0.419 55.832 56.100 0.251 0.000 0.889 201 R CB 1.196 31.596 30.300 0.168 0.000 1.123 201 R HN 0.783 nan 8.270 nan 0.000 0.455 202 W N 7.048 128.462 121.300 0.190 0.000 2.619 202 W HA 0.326 4.979 4.660 -0.012 0.000 0.327 202 W C -1.407 175.158 176.519 0.076 0.000 1.027 202 W CA -1.493 55.978 57.345 0.209 0.000 1.233 202 W CB 1.562 31.203 29.460 0.302 0.000 1.370 202 W HN 0.548 nan 8.180 nan 0.000 0.453 203 M N 5.774 125.639 119.600 0.442 0.000 2.094 203 M HA 0.486 4.959 4.480 -0.011 0.000 0.348 203 M C -0.004 176.268 176.300 -0.048 0.000 1.267 203 M CA 0.054 55.441 55.300 0.145 0.000 1.125 203 M CB 0.309 32.968 32.600 0.097 0.000 1.527 203 M HN 0.443 nan 8.290 nan 0.000 0.447 204 A N 5.836 128.453 122.820 -0.338 0.000 2.340 204 A HA 0.617 4.931 4.320 -0.011 0.000 0.268 204 A C -0.565 176.769 177.584 -0.417 0.000 1.100 204 A CA -0.519 51.074 52.037 -0.741 0.000 0.803 204 A CB 0.569 18.793 19.000 -1.294 0.000 1.043 204 A HN 0.920 nan 8.150 nan 0.000 0.488 205 R N 1.363 121.623 120.500 -0.400 0.000 2.393 205 R HA 0.471 4.804 4.340 -0.011 0.000 0.315 205 R C 0.412 176.574 176.300 -0.231 0.000 0.952 205 R CA -0.291 55.667 56.100 -0.237 0.000 0.842 205 R CB 1.835 32.036 30.300 -0.165 0.000 1.163 205 R HN 0.856 nan 8.270 nan 0.000 0.450 206 G N 0.708 109.399 108.800 -0.181 0.000 2.380 206 G HA2 0.164 4.117 3.960 -0.011 0.000 0.242 206 G HA3 0.164 4.117 3.960 -0.011 0.000 0.242 206 G C 0.490 175.310 174.900 -0.133 0.000 1.298 206 G CA -0.112 44.891 45.100 -0.161 0.000 0.878 206 G HN 0.682 nan 8.290 nan 0.000 0.542 207 T N -1.285 113.192 114.554 -0.127 0.000 3.399 207 T HA 0.327 4.670 4.350 -0.011 0.000 0.305 207 T C 0.022 174.668 174.700 -0.091 0.000 0.983 207 T CA -0.533 61.508 62.100 -0.099 0.000 0.967 207 T CB -0.124 68.690 68.868 -0.089 0.000 1.186 207 T HN 0.714 nan 8.240 nan 0.000 0.504 208 N N 0.035 118.672 118.700 -0.105 0.000 7.610 208 N HA 0.182 4.915 4.740 -0.011 0.000 0.080 208 N C 0.529 175.960 175.510 -0.132 0.000 0.871 208 N CA 0.820 53.809 53.050 -0.102 0.000 1.298 208 N CB 0.516 38.948 38.487 -0.092 0.000 1.206 208 N HN 0.680 nan 8.380 nan 0.000 1.331 209 G N 1.234 109.962 108.800 -0.121 0.000 2.162 209 G HA2 -0.122 3.831 3.960 -0.011 0.000 0.260 209 G HA3 -0.122 3.831 3.960 -0.011 0.000 0.260 209 G C -0.182 174.631 174.900 -0.146 0.000 0.976 209 G CA 1.310 46.325 45.100 -0.142 0.000 0.655 209 G HN 1.811 nan 8.290 nan 0.000 0.533 210 S N -1.685 113.938 115.700 -0.127 0.000 2.714 210 S HA 0.560 5.023 4.470 -0.011 0.000 0.297 210 S C 0.332 174.871 174.600 -0.102 0.000 0.993 210 S CA 0.766 58.896 58.200 -0.118 0.000 0.844 210 S CB 0.583 63.697 63.200 -0.144 0.000 1.043 210 S HN 1.648 nan 8.310 nan 0.000 0.457 211 S N 1.696 117.345 115.700 -0.084 0.000 2.650 211 S HA 0.308 4.771 4.470 -0.011 0.000 0.240 211 S C 0.118 174.675 174.600 -0.072 0.000 1.007 211 S CA -0.292 57.863 58.200 -0.075 0.000 0.984 211 S CB -0.008 63.157 63.200 -0.059 0.000 0.910 211 S HN 0.719 nan 8.310 nan 0.000 0.509 212 D N 3.085 123.437 120.400 -0.079 0.000 2.398 212 D HA 0.488 5.121 4.640 -0.011 0.000 0.247 212 D C 0.536 176.784 176.300 -0.085 0.000 1.227 212 D CA 0.466 54.423 54.000 -0.072 0.000 0.980 212 D CB 1.337 42.094 40.800 -0.070 0.000 1.106 212 D HN 0.391 nan 8.370 nan 0.000 0.493 213 T N -1.599 112.910 114.554 -0.076 0.000 2.888 213 T HA 0.699 5.042 4.350 -0.011 0.000 0.288 213 T C -0.474 174.179 174.700 -0.078 0.000 1.063 213 T CA -0.900 61.145 62.100 -0.092 0.000 1.010 213 T CB 1.093 69.916 68.868 -0.074 0.000 1.214 213 T HN 0.394 nan 8.240 nan 0.000 0.533 214 I N 0.611 121.127 120.570 -0.090 0.000 2.685 214 I HA 0.341 4.504 4.170 -0.011 0.000 0.289 214 I C -1.764 174.335 176.117 -0.030 0.000 1.292 214 I CA -0.634 60.633 61.300 -0.054 0.000 1.050 214 I CB 1.918 39.888 38.000 -0.050 0.000 1.301 214 I HN 0.617 nan 8.210 nan 0.000 0.425 215 D N 8.803 129.210 120.400 0.010 0.000 2.417 215 D HA 0.330 4.963 4.640 -0.011 0.000 0.250 215 D C -0.433 175.905 176.300 0.063 0.000 1.166 215 D CA 0.524 54.554 54.000 0.049 0.000 0.881 215 D CB 0.714 41.543 40.800 0.048 0.000 1.164 215 D HN 0.292 nan 8.370 nan 0.000 0.467 216 M N 1.458 121.124 119.600 0.109 0.000 2.311 216 M HA 0.241 4.714 4.480 -0.011 0.000 0.325 216 M C -0.159 176.207 176.300 0.109 0.000 1.061 216 M CA -0.612 54.757 55.300 0.115 0.000 0.957 216 M CB 1.629 34.331 32.600 0.170 0.000 1.646 216 M HN 0.031 nan 8.290 nan 0.000 0.434 217 T N 2.968 117.555 114.554 0.055 0.000 2.749 217 T HA 0.481 4.824 4.350 -0.011 0.000 0.295 217 T C 0.141 174.813 174.700 -0.048 0.000 0.936 217 T CA -0.350 61.755 62.100 0.008 0.000 1.060 217 T CB 0.584 69.456 68.868 0.007 0.000 0.904 217 T HN 0.410 nan 8.240 nan 0.000 0.500 218 V N 4.516 124.314 119.914 -0.193 0.000 2.513 218 V HA 0.430 4.543 4.120 -0.011 0.000 0.299 218 V C -0.167 175.725 176.094 -0.338 0.000 1.035 218 V CA -1.024 61.096 62.300 -0.301 0.000 0.889 218 V CB 1.806 33.318 31.823 -0.518 0.000 0.988 218 V HN 0.789 nan 8.190 nan 0.000 0.440 219 N N 2.739 121.372 118.700 -0.111 0.000 2.417 219 N HA 0.710 5.443 4.740 -0.011 0.000 0.274 219 N C -0.568 175.014 175.510 0.120 0.000 0.987 219 N CA -0.200 52.836 53.050 -0.024 0.000 0.912 219 N CB 1.872 40.367 38.487 0.015 0.000 1.177 219 N HN 0.898 nan 8.380 nan 0.000 0.490 220 A N 1.750 124.692 122.820 0.204 0.000 2.287 220 A HA 0.273 4.586 4.320 -0.011 0.000 0.317 220 A C -1.027 176.697 177.584 0.234 0.000 1.220 220 A CA -0.563 51.651 52.037 0.295 0.000 0.835 220 A CB 0.218 19.504 19.000 0.476 0.000 1.180 220 A HN 0.834 nan 8.150 nan 0.000 0.500 221 H N 2.883 121.993 119.070 0.067 0.000 2.685 221 H HA 0.292 4.841 4.556 -0.011 0.000 0.286 221 H C -0.950 174.438 175.328 0.101 0.000 1.102 221 H CA -0.523 55.568 56.048 0.071 0.000 1.254 221 H CB 0.418 30.197 29.762 0.027 0.000 1.397 221 H HN 0.684 nan 8.280 nan 0.000 0.473 222 C N 5.974 125.231 119.300 -0.072 0.000 2.256 222 C HA 0.210 4.664 4.460 -0.011 0.000 0.333 222 C C 0.048 174.901 174.990 -0.228 0.000 1.183 222 C CA -0.633 58.285 59.018 -0.166 0.000 1.692 222 C CB -2.104 25.573 27.740 -0.106 0.000 2.274 222 C HN 0.850 nan 8.230 nan 0.000 0.509 223 H N 0.480 119.267 119.070 -0.472 0.000 2.906 223 H HA 0.647 5.197 4.556 -0.011 0.000 0.324 223 H C 0.464 175.396 175.328 -0.659 0.000 0.973 223 H CA 0.179 55.935 56.048 -0.487 0.000 1.321 223 H CB 0.510 29.949 29.762 -0.538 0.000 1.535 223 H HN 0.933 nan 8.280 nan 0.000 0.518 224 G N 3.030 111.077 108.800 -1.256 0.000 2.550 224 G HA2 -0.335 3.618 3.960 -0.011 0.000 0.277 224 G HA3 -0.335 3.618 3.960 -0.011 0.000 0.277 224 G C 0.532 175.107 174.900 -0.541 0.000 1.190 224 G CA 0.085 44.349 45.100 -1.394 0.000 0.971 224 G HN 0.711 nan 8.290 nan 0.000 0.559 225 R N 0.484 120.765 120.500 -0.365 0.000 2.515 225 R HA 0.249 4.583 4.340 -0.011 0.000 0.294 225 R C 0.750 176.836 176.300 -0.357 0.000 1.021 225 R CA -0.290 55.648 56.100 -0.271 0.000 1.081 225 R CB 0.484 30.729 30.300 -0.092 0.000 1.263 225 R HN 0.343 nan 8.270 nan 0.000 0.557 226 R N 0.573 120.755 120.500 -0.529 0.000 2.407 226 R HA 0.262 4.595 4.340 -0.011 0.000 0.303 226 R C -1.112 174.865 176.300 -0.537 0.000 0.981 226 R CA 0.103 55.878 56.100 -0.542 0.000 0.905 226 R CB 1.315 31.236 30.300 -0.633 0.000 1.099 226 R HN -0.193 nan 8.270 nan 0.000 0.459 227 T N 4.099 118.401 114.554 -0.420 0.000 2.847 227 T HA 0.356 4.699 4.350 -0.011 0.000 0.291 227 T C -1.440 173.035 174.700 -0.375 0.000 0.998 227 T CA -0.758 61.122 62.100 -0.366 0.000 0.967 227 T CB 0.872 69.487 68.868 -0.422 0.000 0.954 227 T HN 0.446 nan 8.240 nan 0.000 0.441 228 D N 2.489 122.791 120.400 -0.163 0.000 2.256 228 D HA 0.275 4.908 4.640 -0.011 0.000 0.240 228 D C -0.748 175.522 176.300 -0.050 0.000 1.062 228 D CA -0.283 53.664 54.000 -0.089 0.000 0.832 228 D CB 1.357 42.213 40.800 0.095 0.000 1.135 228 D HN 0.381 nan 8.370 nan 0.000 0.484 229 Y N 1.350 121.681 120.300 0.052 0.000 2.326 229 Y HA 0.364 4.908 4.550 -0.010 0.000 0.337 229 Y C 0.283 176.198 175.900 0.025 0.000 1.023 229 Y CA -0.660 57.475 58.100 0.059 0.000 1.143 229 Y CB 1.094 39.587 38.460 0.054 0.000 1.183 229 Y HN 0.134 nan 8.280 nan 0.000 0.485 230 M N 5.312 125.025 119.600 0.187 0.000 2.085 230 M HA 0.532 5.005 4.480 -0.011 0.000 0.309 230 M C -1.033 175.298 176.300 0.051 0.000 0.947 230 M CA -0.065 55.287 55.300 0.086 0.000 0.918 230 M CB 1.233 33.862 32.600 0.049 0.000 1.504 230 M HN 0.451 nan 8.290 nan 0.000 0.420 231 M N 0.451 120.068 119.600 0.029 0.000 2.591 231 M HA 0.773 5.246 4.480 -0.011 0.000 0.306 231 M C -0.683 175.629 176.300 0.021 0.000 1.190 231 M CA -0.737 54.572 55.300 0.015 0.000 0.889 231 M CB 2.557 35.160 32.600 0.006 0.000 1.728 231 M HN 0.446 nan 8.290 nan 0.000 0.458 232 S N 0.919 116.636 115.700 0.028 0.000 2.571 232 S HA 0.532 4.995 4.470 -0.011 0.000 0.284 232 S C -0.528 174.100 174.600 0.046 0.000 1.128 232 S CA -0.766 57.454 58.200 0.034 0.000 0.970 232 S CB 1.945 65.159 63.200 0.023 0.000 1.039 232 S HN 0.796 nan 8.310 nan 0.000 0.485 233 S N 2.177 117.908 115.700 0.052 0.000 2.585 233 S HA 0.614 5.077 4.470 -0.011 0.000 0.273 233 S C 0.104 174.729 174.600 0.042 0.000 1.339 233 S CA -0.440 57.790 58.200 0.050 0.000 1.028 233 S CB 0.647 63.878 63.200 0.052 0.000 0.906 233 S HN 0.777 nan 8.310 nan 0.000 0.528 234 T N -1.095 113.482 114.554 0.038 0.000 2.841 234 T HA 0.758 5.101 4.350 -0.011 0.000 0.283 234 T C 0.565 175.281 174.700 0.027 0.000 1.000 234 T CA -0.073 62.047 62.100 0.033 0.000 0.977 234 T CB 0.723 69.611 68.868 0.032 0.000 0.979 234 T HN 2.164 nan 8.240 nan 0.000 0.446 235 G N 2.926 111.742 108.800 0.025 0.000 2.725 235 G HA2 -0.027 3.927 3.960 -0.011 0.000 0.220 235 G HA3 -0.027 3.927 3.960 -0.011 0.000 0.220 235 G C -0.663 174.249 174.900 0.020 0.000 1.357 235 G CA -0.274 44.838 45.100 0.020 0.000 0.866 235 G HN 1.593 nan 8.290 nan 0.000 0.548 236 N N -1.534 117.173 118.700 0.011 0.000 2.362 236 N HA 0.712 5.445 4.740 -0.011 0.000 0.299 236 N C -0.790 174.713 175.510 -0.011 0.000 1.170 236 N CA -0.970 52.084 53.050 0.007 0.000 0.825 236 N CB 2.055 40.547 38.487 0.009 0.000 1.299 236 N HN 1.049 nan 8.380 nan 0.000 0.502 237 L N 0.640 121.848 121.223 -0.024 0.000 2.313 237 L HA 0.541 4.875 4.340 -0.011 0.000 0.283 237 L C -0.731 176.101 176.870 -0.062 0.000 1.013 237 L CA -0.177 54.633 54.840 -0.050 0.000 0.816 237 L CB 1.462 43.483 42.059 -0.062 0.000 1.236 237 L HN 0.759 nan 8.230 nan 0.000 0.419 238 T N 4.918 119.435 114.554 -0.062 0.000 2.737 238 T HA 0.462 4.805 4.350 -0.011 0.000 0.296 238 T C -0.115 174.531 174.700 -0.089 0.000 0.922 238 T CA -0.369 61.693 62.100 -0.064 0.000 1.079 238 T CB 0.443 69.279 68.868 -0.052 0.000 0.892 238 T HN 0.524 nan 8.240 nan 0.000 0.514 239 V N 1.411 121.265 119.914 -0.100 0.000 2.513 239 V HA 0.689 4.802 4.120 -0.011 0.000 0.299 239 V C 0.913 176.949 176.094 -0.098 0.000 1.035 239 V CA -0.579 61.645 62.300 -0.126 0.000 0.889 239 V CB 1.356 33.075 31.823 -0.175 0.000 0.988 239 V HN 0.896 nan 8.190 nan 0.000 0.440 240 T N 0.230 114.723 114.554 -0.101 0.000 3.042 240 T HA 0.170 4.513 4.350 -0.011 0.000 0.245 240 T C 1.160 175.812 174.700 -0.079 0.000 1.029 240 T CA 1.004 63.056 62.100 -0.078 0.000 1.120 240 T CB 0.267 69.093 68.868 -0.070 0.000 0.917 240 T HN 0.819 nan 8.240 nan 0.000 0.467 241 S N 1.604 117.244 115.700 -0.101 0.000 2.561 241 S HA 0.373 4.836 4.470 -0.011 0.000 0.282 241 S C 0.896 175.432 174.600 -0.106 0.000 1.123 241 S CA -0.093 58.050 58.200 -0.096 0.000 1.011 241 S CB 0.831 63.970 63.200 -0.102 0.000 1.244 241 S HN 0.698 nan 8.310 nan 0.000 0.503 242 N N -0.907 117.731 118.700 -0.103 0.000 2.197 242 N HA 0.247 4.980 4.740 -0.011 0.000 0.201 242 N C -0.688 174.737 175.510 -0.141 0.000 1.148 242 N CA -0.241 52.749 53.050 -0.100 0.000 0.883 242 N CB 0.552 39.000 38.487 -0.065 0.000 1.012 242 N HN 0.186 nan 8.380 nan 0.000 0.507 243 V N 0.851 120.661 119.914 -0.173 0.000 2.823 243 V HA 0.543 4.657 4.120 -0.011 0.000 0.312 243 V C -0.980 174.927 176.094 -0.313 0.000 1.072 243 V CA -0.976 61.184 62.300 -0.234 0.000 0.937 243 V CB 2.150 33.871 31.823 -0.171 0.000 1.013 243 V HN 0.017 nan 8.190 nan 0.000 0.430 244 V N 5.530 125.138 119.914 -0.510 0.000 2.735 244 V HA 0.666 4.779 4.120 -0.011 0.000 0.310 244 V C -1.394 174.407 176.094 -0.487 0.000 1.061 244 V CA -0.582 61.409 62.300 -0.515 0.000 0.913 244 V CB 1.974 33.434 31.823 -0.604 0.000 1.005 244 V HN 0.705 nan 8.190 nan 0.000 0.428 245 L N 6.632 127.682 121.223 -0.287 0.000 2.272 245 L HA 0.597 4.930 4.340 -0.011 0.000 0.289 245 L C -0.590 176.185 176.870 -0.157 0.000 1.032 245 L CA -0.070 54.662 54.840 -0.180 0.000 0.810 245 L CB 1.393 43.382 42.059 -0.116 0.000 1.205 245 L HN 0.599 nan 8.230 nan 0.000 0.422 246 L N 3.275 124.450 121.223 -0.081 0.000 2.333 246 L HA 0.642 4.975 4.340 -0.011 0.000 0.280 246 L C -0.238 176.533 176.870 -0.165 0.000 1.004 246 L CA 0.191 54.969 54.840 -0.102 0.000 0.820 246 L CB 1.888 43.994 42.059 0.077 0.000 1.247 246 L HN 0.502 nan 8.230 nan 0.000 0.416 247 T N 5.391 119.720 114.554 -0.376 0.000 2.797 247 T HA 0.546 4.889 4.350 -0.011 0.000 0.279 247 T C -0.913 173.347 174.700 -0.734 0.000 0.991 247 T CA 0.049 61.920 62.100 -0.382 0.000 0.979 247 T CB 0.334 69.074 68.868 -0.212 0.000 0.943 247 T HN 0.194 nan 8.240 nan 0.000 0.444 248 F N 2.952 122.444 119.950 -0.762 0.000 2.347 248 F HA 0.389 4.910 4.527 -0.009 0.000 0.366 248 F C 0.452 176.070 175.800 -0.303 0.000 1.107 248 F CA -1.182 56.237 58.000 -0.968 0.000 1.058 248 F CB 1.020 38.791 39.000 -2.049 0.000 1.236 248 F HN 0.378 nan 8.300 nan 0.000 0.456 249 D N 3.483 124.062 120.400 0.299 0.000 2.375 249 D HA 0.283 4.916 4.640 -0.011 0.000 0.247 249 D C 0.925 177.534 176.300 0.515 0.000 1.061 249 D CA -0.380 53.837 54.000 0.362 0.000 0.834 249 D CB 1.804 42.709 40.800 0.176 0.000 1.247 249 D HN 0.473 nan 8.370 nan 0.000 0.489 250 L N 2.234 123.665 121.223 0.347 0.000 2.187 250 L HA -0.181 4.152 4.340 -0.011 0.000 0.213 250 L C 2.273 179.100 176.870 -0.072 0.000 1.100 250 L CA 0.708 55.577 54.840 0.047 0.000 0.765 250 L CB -0.321 41.761 42.059 0.038 0.000 0.904 250 L HN 0.341 nan 8.230 nan 0.000 0.437 251 S N -0.198 115.518 115.700 0.027 0.000 2.353 251 S HA -0.209 4.255 4.470 -0.011 0.000 0.222 251 S C 1.351 175.940 174.600 -0.019 0.000 1.035 251 S CA 1.502 59.700 58.200 -0.003 0.000 1.025 251 S CB -0.373 62.846 63.200 0.030 0.000 0.902 251 S HN 0.479 nan 8.310 nan 0.000 0.440 252 D N 1.117 121.555 120.400 0.063 0.000 2.407 252 D HA 0.078 4.711 4.640 -0.011 0.000 0.234 252 D C 0.461 176.779 176.300 0.030 0.000 1.029 252 D CA 0.376 54.438 54.000 0.102 0.000 0.937 252 D CB -0.312 40.628 40.800 0.234 0.000 0.882 252 D HN 0.402 nan 8.370 nan 0.000 0.531 253 I N 0.782 121.212 120.570 -0.234 0.000 2.823 253 I HA 0.047 4.210 4.170 -0.011 0.000 0.290 253 I C 1.002 177.037 176.117 -0.136 0.000 1.091 253 I CA 0.186 61.289 61.300 -0.328 0.000 1.365 253 I CB 1.133 38.719 38.000 -0.690 0.000 1.427 253 I HN -0.090 nan 8.210 nan 0.000 0.583 259 D N 3.208 123.570 120.400 -0.062 0.000 2.494 259 D HA 0.324 4.957 4.640 -0.011 0.000 0.217 259 D C 1.160 177.399 176.300 -0.102 0.000 1.153 259 D CA -0.813 53.146 54.000 -0.069 0.000 0.954 259 D CB 0.623 41.393 40.800 -0.050 0.000 1.034 259 D HN 0.279 nan 8.370 nan 0.000 0.518 260 L N 1.732 122.888 121.223 -0.112 0.000 2.189 260 L HA -0.204 4.130 4.340 -0.011 0.000 0.214 260 L C 2.401 179.210 176.870 -0.103 0.000 1.097 260 L CA 1.316 56.082 54.840 -0.123 0.000 0.764 260 L CB -0.950 41.039 42.059 -0.116 0.000 0.900 260 L HN 0.521 nan 8.230 nan 0.000 0.436 261 A N -0.272 122.481 122.820 -0.110 0.000 1.909 261 A HA -0.283 4.030 4.320 -0.011 0.000 0.221 261 A C 2.062 179.537 177.584 -0.182 0.000 1.223 261 A CA 2.076 54.031 52.037 -0.138 0.000 0.658 261 A CB -0.499 18.407 19.000 -0.156 0.000 0.831 261 A HN 0.429 nan 8.150 nan 0.000 0.462 262 R N -0.360 120.011 120.500 -0.216 0.000 2.363 262 R HA 0.249 4.582 4.340 -0.011 0.000 0.236 262 R C 0.379 176.574 176.300 -0.175 0.000 0.966 262 R CA 0.186 56.127 56.100 -0.265 0.000 1.100 262 R CB -0.415 29.651 30.300 -0.389 0.000 1.125 262 R HN 0.598 nan 8.270 nan 0.000 0.514 263 L N 0.425 121.597 121.223 -0.085 0.000 2.910 263 L HA 0.295 4.628 4.340 -0.011 0.000 0.252 263 L C -0.196 176.719 176.870 0.074 0.000 1.195 263 L CA -0.149 54.722 54.840 0.051 0.000 1.003 263 L CB 0.693 42.850 42.059 0.163 0.000 1.328 263 L HN -0.231 nan 8.230 nan 0.000 0.540 264 V N 1.693 121.566 119.914 -0.069 0.000 2.409 264 V HA 0.370 4.483 4.120 -0.011 0.000 0.291 264 V C -2.102 173.839 176.094 -0.254 0.000 1.020 264 V CA -1.645 60.592 62.300 -0.105 0.000 0.848 264 V CB 1.824 33.596 31.823 -0.084 0.000 0.990 264 V HN 0.013 nan 8.190 nan 0.000 0.430 265 P HA 0.132 nan 4.420 nan 0.000 0.271 265 P C 0.127 177.255 177.300 -0.287 0.000 1.216 265 P CA 0.067 62.870 63.100 -0.496 0.000 0.776 265 P CB 0.861 32.107 31.700 -0.756 0.000 0.881 266 S N 1.713 117.283 115.700 -0.217 0.000 2.569 266 S HA 0.121 4.584 4.470 -0.011 0.000 0.274 266 S C 1.610 176.178 174.600 -0.054 0.000 1.353 266 S CA 0.119 58.247 58.200 -0.120 0.000 1.023 266 S CB 0.141 63.281 63.200 -0.101 0.000 0.876 266 S HN 0.557 nan 8.310 nan 0.000 0.540 267 A N 3.088 125.883 122.820 -0.043 0.000 1.933 267 A HA 0.119 4.433 4.320 -0.011 0.000 0.218 267 A C 2.258 179.849 177.584 0.012 0.000 1.175 267 A CA 1.707 53.736 52.037 -0.013 0.000 0.628 267 A CB -1.841 17.149 19.000 -0.015 0.000 0.814 267 A HN 1.220 nan 8.150 nan 0.000 0.444 268 G N -0.928 107.877 108.800 0.010 0.000 2.491 268 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.218 268 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.218 268 G C 1.477 176.410 174.900 0.055 0.000 1.180 268 G CA 1.262 46.376 45.100 0.023 0.000 0.774 268 G HN 0.495 nan 8.290 nan 0.000 0.562 269 F N 1.605 121.511 119.950 -0.073 0.000 2.095 269 F HA -0.117 4.403 4.527 -0.012 0.000 0.298 269 F C 3.111 178.908 175.800 -0.005 0.000 1.104 269 F CA 2.148 60.108 58.000 -0.066 0.000 1.232 269 F CB -0.222 38.685 39.000 -0.154 0.000 0.987 269 F HN 0.220 nan 8.300 nan 0.000 0.475 270 Q N 0.009 119.898 119.800 0.148 0.000 2.297 270 Q HA -0.204 4.129 4.340 -0.011 0.000 0.208 270 Q C 2.365 178.429 176.000 0.107 0.000 0.981 270 Q CA 1.038 56.935 55.803 0.156 0.000 0.876 270 Q CB -0.533 28.269 28.738 0.107 0.000 0.921 270 Q HN 0.563 nan 8.270 nan 0.000 0.446 271 A N 1.119 123.960 122.820 0.035 0.000 1.978 271 A HA 0.029 4.342 4.320 -0.011 0.000 0.220 271 A C 1.228 178.820 177.584 0.012 0.000 1.170 271 A CA 1.348 53.398 52.037 0.022 0.000 0.636 271 A CB -0.238 18.762 19.000 -0.000 0.000 0.810 271 A HN 0.365 nan 8.150 nan 0.000 0.448 272 A N -1.186 121.615 122.820 -0.032 0.000 2.322 272 A HA 0.647 4.960 4.320 -0.011 0.000 0.327 272 A C 0.275 177.886 177.584 0.044 0.000 1.134 272 A CA -0.298 51.721 52.037 -0.030 0.000 0.831 272 A CB 0.694 19.643 19.000 -0.086 0.000 1.288 272 A HN 0.219 nan 8.150 nan 0.000 0.472 273 S N -0.010 115.701 115.700 0.019 0.000 2.576 273 S HA 0.536 4.999 4.470 -0.011 0.000 0.276 273 S C -0.549 174.094 174.600 0.072 0.000 1.339 273 S CA 0.202 58.402 58.200 -0.000 0.000 1.039 273 S CB -0.167 62.984 63.200 -0.082 0.000 0.902 273 S HN 0.641 nan 8.310 nan 0.000 0.516 274 F N 0.313 120.324 119.950 0.102 0.000 2.577 274 F HA 0.701 5.221 4.527 -0.011 0.000 0.318 274 F C -2.936 173.011 175.800 0.244 0.000 1.065 274 F CA -3.441 54.629 58.000 0.118 0.000 0.929 274 F CB 0.327 39.369 39.000 0.069 0.000 1.237 274 F HN 0.233 nan 8.300 nan 0.000 0.468 275 P HA 0.169 nan 4.420 nan 0.000 0.268 275 P C -0.923 176.390 177.300 0.022 0.000 1.204 275 P CA -0.035 63.060 63.100 -0.009 0.000 0.768 275 P CB 1.690 33.427 31.700 0.061 0.000 0.842 276 V N 3.471 123.277 119.914 -0.181 0.000 2.577 276 V HA 0.227 4.341 4.120 -0.011 0.000 0.303 276 V C -0.303 175.727 176.094 -0.107 0.000 1.042 276 V CA -0.558 61.704 62.300 -0.064 0.000 0.872 276 V CB 2.058 33.851 31.823 -0.051 0.000 0.998 276 V HN 0.401 nan 8.190 nan 0.000 0.423 277 D N 3.044 123.411 120.400 -0.055 0.000 2.249 277 D HA 0.571 5.205 4.640 -0.011 0.000 0.246 277 D C -0.556 175.700 176.300 -0.073 0.000 1.114 277 D CA 0.173 54.136 54.000 -0.061 0.000 0.854 277 D CB 2.011 42.787 40.800 -0.040 0.000 1.132 277 D HN 0.239 nan 8.370 nan 0.000 0.461 278 V N 1.942 121.806 119.914 -0.083 0.000 2.638 278 V HA 0.612 4.726 4.120 -0.011 0.000 0.306 278 V C -0.277 175.758 176.094 -0.098 0.000 1.052 278 V CA -0.507 61.714 62.300 -0.131 0.000 0.885 278 V CB 2.013 33.671 31.823 -0.276 0.000 0.999 278 V HN 0.731 nan 8.190 nan 0.000 0.424 279 S N 4.409 120.058 115.700 -0.085 0.000 2.618 279 S HA 0.989 5.453 4.470 -0.011 0.000 0.277 279 S C -1.070 173.545 174.600 0.024 0.000 1.138 279 S CA -0.675 57.434 58.200 -0.151 0.000 0.844 279 S CB 2.593 65.675 63.200 -0.195 0.000 1.127 279 S HN 1.200 nan 8.310 nan 0.000 0.474 280 F N -1.904 118.055 119.950 0.015 0.000 2.817 280 F HA 0.786 5.308 4.527 -0.009 0.000 0.317 280 F C -0.803 175.059 175.800 0.103 0.000 1.168 280 F CA -0.611 57.420 58.000 0.052 0.000 0.911 280 F CB 0.932 39.980 39.000 0.080 0.000 1.337 280 F HN 0.785 nan 8.300 nan 0.000 0.464 281 T N -0.366 114.404 114.554 0.359 0.000 2.855 281 T HA 0.670 5.013 4.350 -0.011 0.000 0.281 281 T C -0.976 173.961 174.700 0.394 0.000 1.007 281 T CA -0.758 61.506 62.100 0.274 0.000 1.009 281 T CB 2.006 70.957 68.868 0.138 0.000 0.983 281 T HN 1.018 nan 8.240 nan 0.000 0.455 282 R N 2.478 123.200 120.500 0.371 0.000 2.483 282 R HA 0.228 4.561 4.340 -0.011 0.000 0.303 282 R C -0.875 175.547 176.300 0.202 0.000 0.987 282 R CA -0.413 55.863 56.100 0.294 0.000 0.881 282 R CB 0.666 31.159 30.300 0.322 0.000 1.177 282 R HN 0.937 nan 8.270 nan 0.000 0.451 283 D N 3.770 124.250 120.400 0.133 0.000 2.810 283 D HA -0.215 4.419 4.640 -0.011 0.000 0.224 283 D C -0.191 176.162 176.300 0.089 0.000 1.222 283 D CA 1.468 55.524 54.000 0.094 0.000 0.698 283 D CB -0.814 40.034 40.800 0.080 0.000 0.961 283 D HN 0.787 nan 8.370 nan 0.000 0.403 284 S N -3.029 112.720 115.700 0.083 0.000 2.608 284 S HA -0.257 4.206 4.470 -0.011 0.000 0.256 284 S C 0.688 175.308 174.600 0.035 0.000 1.270 284 S CA 1.279 59.510 58.200 0.052 0.000 1.465 284 S CB -0.919 62.301 63.200 0.035 0.000 1.833 284 S HN 1.123 nan 8.310 nan 0.000 0.641 285 A N 1.241 124.094 122.820 0.055 0.000 2.309 285 A HA 0.631 4.944 4.320 -0.011 0.000 0.298 285 A C 0.344 177.895 177.584 -0.054 0.000 1.165 285 A CA 0.074 52.093 52.037 -0.029 0.000 0.821 285 A CB 0.597 19.566 19.000 -0.051 0.000 1.102 285 A HN 0.236 nan 8.150 nan 0.000 0.500 286 T N 2.811 117.257 114.554 -0.179 0.000 2.919 286 T HA 0.335 4.678 4.350 -0.011 0.000 0.302 286 T C -0.344 174.020 174.700 -0.559 0.000 1.031 286 T CA 0.460 62.413 62.100 -0.245 0.000 1.127 286 T CB -0.201 68.546 68.868 -0.203 0.000 0.952 286 T HN 0.585 nan 8.240 nan 0.000 0.540 287 H N 0.814 119.579 119.070 -0.509 0.000 2.679 287 H HA 0.592 5.142 4.556 -0.010 0.000 0.360 287 H C -0.687 174.119 175.328 -0.871 0.000 1.105 287 H CA -0.764 54.834 56.048 -0.750 0.000 1.196 287 H CB 1.864 31.074 29.762 -0.919 0.000 1.636 287 H HN 0.691 nan 8.280 nan 0.000 0.531 288 A N 3.505 125.857 122.820 -0.779 0.000 2.356 288 A HA 0.653 4.966 4.320 -0.011 0.000 0.310 288 A C -1.784 175.372 177.584 -0.714 0.000 1.075 288 A CA -0.550 51.140 52.037 -0.578 0.000 0.746 288 A CB 1.047 19.842 19.000 -0.342 0.000 1.221 288 A HN 0.533 nan 8.150 nan 0.000 0.443 289 Y N 0.011 120.281 120.300 -0.049 0.000 2.524 289 Y HA 0.519 5.063 4.550 -0.010 0.000 0.347 289 Y C 0.120 175.999 175.900 -0.035 0.000 1.005 289 Y CA -0.844 57.258 58.100 0.004 0.000 1.025 289 Y CB 2.146 40.663 38.460 0.095 0.000 1.275 289 Y HN 0.702 nan 8.280 nan 0.000 0.460 290 Q N 2.186 122.068 119.800 0.137 0.000 2.324 290 Q HA 0.626 4.959 4.340 -0.011 0.000 0.257 290 Q C -0.882 175.072 176.000 -0.077 0.000 1.080 290 Q CA -0.038 55.754 55.803 -0.019 0.000 0.907 290 Q CB 0.355 29.091 28.738 -0.004 0.000 1.274 290 Q HN 0.742 nan 8.270 nan 0.000 0.434 291 A N 4.024 126.731 122.820 -0.187 0.000 2.373 291 A HA 0.835 5.149 4.320 -0.011 0.000 0.291 291 A C -1.477 175.763 177.584 -0.574 0.000 1.171 291 A CA -0.502 51.442 52.037 -0.155 0.000 0.922 291 A CB 0.908 19.955 19.000 0.078 0.000 1.400 291 A HN 0.695 nan 8.150 nan 0.000 0.474 292 Y N -1.754 118.536 120.300 -0.015 0.000 2.504 292 Y HA 0.563 5.106 4.550 -0.012 0.000 0.344 292 Y C 0.621 176.348 175.900 -0.289 0.000 1.023 292 Y CA -0.215 57.792 58.100 -0.154 0.000 1.020 292 Y CB 2.435 40.820 38.460 -0.125 0.000 1.282 292 Y HN 0.927 nan 8.280 nan 0.000 0.454 293 G N 0.657 109.086 108.800 -0.619 0.000 2.454 293 G HA2 0.621 4.574 3.960 -0.011 0.000 0.329 293 G HA3 0.621 4.574 3.960 -0.011 0.000 0.329 293 G C -1.841 172.461 174.900 -0.997 0.000 1.177 293 G CA -0.907 43.625 45.100 -0.948 0.000 0.951 293 G HN 0.554 nan 8.290 nan 0.000 0.485 294 V N 1.154 120.901 119.914 -0.278 0.000 2.733 294 V HA 0.504 4.617 4.120 -0.011 0.000 0.306 294 V C -1.459 174.824 176.094 0.316 0.000 1.084 294 V CA -0.984 61.380 62.300 0.106 0.000 0.905 294 V CB 1.376 33.240 31.823 0.068 0.000 1.010 294 V HN 0.684 nan 8.190 nan 0.000 0.424 295 Y N 3.835 124.459 120.300 0.540 0.000 2.346 295 Y HA 0.330 4.873 4.550 -0.011 0.000 0.330 295 Y C 1.494 177.561 175.900 0.279 0.000 1.178 295 Y CA 1.097 59.467 58.100 0.451 0.000 1.331 295 Y CB 1.853 40.549 38.460 0.393 0.000 1.253 295 Y HN 0.778 nan 8.280 nan 0.000 0.529 296 S N -0.657 115.268 115.700 0.374 0.000 2.666 296 S HA 0.359 4.823 4.470 -0.011 0.000 0.239 296 S C -0.055 174.672 174.600 0.212 0.000 1.031 296 S CA 0.239 58.578 58.200 0.232 0.000 1.015 296 S CB 0.065 63.361 63.200 0.160 0.000 0.981 296 S HN 0.631 nan 8.310 nan 0.000 0.547 297 S N 0.557 116.424 115.700 0.278 0.000 2.633 297 S HA 0.397 4.861 4.470 -0.011 0.000 0.271 297 S C 0.483 175.248 174.600 0.275 0.000 1.112 297 S CA 0.169 58.497 58.200 0.215 0.000 0.828 297 S CB 0.617 63.920 63.200 0.172 0.000 1.086 297 S HN 0.681 nan 8.310 nan 0.000 0.461 298 S N 0.961 116.764 115.700 0.172 0.000 2.515 298 S HA 0.091 4.554 4.470 -0.011 0.000 0.231 298 S C 1.155 175.884 174.600 0.214 0.000 0.987 298 S CA 0.533 58.804 58.200 0.119 0.000 0.936 298 S CB -0.483 62.736 63.200 0.032 0.000 0.766 298 S HN 0.701 nan 8.310 nan 0.000 0.528 299 R N -0.114 120.553 120.500 0.278 0.000 2.437 299 R HA 0.395 4.728 4.340 -0.011 0.000 0.257 299 R C -0.982 175.577 176.300 0.432 0.000 0.927 299 R CA 0.029 56.315 56.100 0.310 0.000 1.078 299 R CB 1.204 31.615 30.300 0.185 0.000 1.161 299 R HN 0.278 nan 8.270 nan 0.000 0.529 300 V N 1.912 122.124 119.914 0.497 0.000 2.612 300 V HA 0.347 4.460 4.120 -0.011 0.000 0.301 300 V C -0.888 175.429 176.094 0.372 0.000 1.059 300 V CA -1.036 61.483 62.300 0.365 0.000 0.886 300 V CB 1.464 33.417 31.823 0.217 0.000 1.007 300 V HN 0.125 nan 8.190 nan 0.000 0.426 301 F N 1.565 121.537 119.950 0.035 0.000 2.598 301 F HA 0.963 5.484 4.527 -0.009 0.000 0.327 301 F C -0.198 175.609 175.800 0.012 0.000 1.057 301 F CA -0.811 57.081 58.000 -0.180 0.000 0.957 301 F CB 2.132 40.657 39.000 -0.791 0.000 1.278 301 F HN 0.288 nan 8.300 nan 0.000 0.484 302 T N 4.125 118.771 114.554 0.153 0.000 2.881 302 T HA 0.505 4.848 4.350 -0.011 0.000 0.291 302 T C -0.306 174.480 174.700 0.142 0.000 0.990 302 T CA -0.563 61.587 62.100 0.083 0.000 0.976 302 T CB 1.023 69.909 68.868 0.029 0.000 0.970 302 T HN 0.796 nan 8.240 nan 0.000 0.438 303 I N 0.581 121.276 120.570 0.208 0.000 2.577 303 I HA 0.779 4.942 4.170 -0.011 0.000 0.300 303 I C -0.651 175.574 176.117 0.180 0.000 0.990 303 I CA -0.439 60.982 61.300 0.201 0.000 1.283 303 I CB 1.528 39.694 38.000 0.276 0.000 1.411 303 I HN 0.375 nan 8.210 nan 0.000 0.515 304 T N 6.433 121.087 114.554 0.167 0.000 2.841 304 T HA 0.697 5.040 4.350 -0.011 0.000 0.285 304 T C -0.795 174.018 174.700 0.187 0.000 0.991 304 T CA -0.320 61.817 62.100 0.062 0.000 0.966 304 T CB 1.067 69.949 68.868 0.023 0.000 0.962 304 T HN 0.589 nan 8.240 nan 0.000 0.438 305 F N 1.291 121.231 119.950 -0.017 0.000 2.668 305 F HA 0.801 5.323 4.527 -0.008 0.000 0.309 305 F C -3.149 172.590 175.800 -0.101 0.000 1.117 305 F CA -2.971 55.013 58.000 -0.026 0.000 0.951 305 F CB 0.637 39.688 39.000 0.086 0.000 1.323 305 F HN 0.195 nan 8.300 nan 0.000 0.451 306 P HA 0.163 nan 4.420 nan 0.000 0.275 306 P C 0.282 177.587 177.300 0.008 0.000 1.228 306 P CA -0.117 62.834 63.100 -0.248 0.000 0.786 306 P CB 1.515 32.895 31.700 -0.534 0.000 0.927 307 T N -2.892 111.632 114.554 -0.049 0.000 3.086 307 T HA 0.266 4.609 4.350 -0.011 0.000 0.250 307 T C 1.222 176.021 174.700 0.165 0.000 1.074 307 T CA 0.517 62.618 62.100 0.000 0.000 0.988 307 T CB -0.967 67.793 68.868 -0.179 0.000 0.988 307 T HN 0.700 nan 8.240 nan 0.000 0.530 308 G N -0.007 108.862 108.800 0.114 0.000 2.160 308 G HA2 0.271 4.224 3.960 -0.011 0.000 0.244 308 G HA3 0.271 4.224 3.960 -0.011 0.000 0.244 308 G C 0.480 175.378 174.900 -0.002 0.000 1.022 308 G CA -0.210 44.874 45.100 -0.025 0.000 0.741 308 G HN 1.572 nan 8.290 nan 0.000 0.508 309 G N -1.658 107.148 108.800 0.011 0.000 2.344 309 G HA2 0.492 4.445 3.960 -0.011 0.000 0.282 309 G HA3 0.492 4.445 3.960 -0.011 0.000 0.282 309 G C -1.838 173.056 174.900 -0.009 0.000 1.281 309 G CA 0.212 45.321 45.100 0.016 0.000 0.877 309 G HN 0.354 nan 8.290 nan 0.000 0.494 310 D N -0.732 119.664 120.400 -0.007 0.000 2.533 310 D HA 0.633 5.266 4.640 -0.011 0.000 0.247 310 D C 0.958 177.245 176.300 -0.023 0.000 1.056 310 D CA 0.975 54.963 54.000 -0.020 0.000 1.054 310 D CB 1.948 42.740 40.800 -0.013 0.000 1.400 310 D HN 1.492 nan 8.370 nan 0.000 0.533 311 G N 0.145 108.927 108.800 -0.030 0.000 2.622 311 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.272 311 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.272 311 G C -0.078 174.802 174.900 -0.033 0.000 1.308 311 G CA -0.074 45.009 45.100 -0.029 0.000 0.919 311 G HN 0.471 nan 8.290 nan 0.000 0.565 312 T N 1.212 115.749 114.554 -0.028 0.000 2.814 312 T HA 0.611 4.955 4.350 -0.011 0.000 0.297 312 T C 0.719 175.405 174.700 -0.024 0.000 0.956 312 T CA 1.230 63.311 62.100 -0.031 0.000 1.123 312 T CB 0.727 69.578 68.868 -0.027 0.000 0.902 312 T HN 1.843 nan 8.240 nan 0.000 0.528 313 A N 4.159 126.960 122.820 -0.031 0.000 2.568 313 A HA 0.753 5.066 4.320 -0.011 0.000 0.291 313 A C -1.339 176.228 177.584 -0.027 0.000 1.159 313 A CA -1.144 50.883 52.037 -0.018 0.000 0.679 313 A CB 1.297 20.295 19.000 -0.005 0.000 1.285 313 A HN 0.749 nan 8.150 nan 0.000 0.428 314 N N 0.315 119.010 118.700 -0.009 0.000 2.491 314 N HA 0.551 5.284 4.740 -0.011 0.000 0.274 314 N C -0.536 174.978 175.510 0.007 0.000 1.023 314 N CA -0.390 52.653 53.050 -0.012 0.000 0.902 314 N CB 1.662 40.150 38.487 0.001 0.000 1.267 314 N HN 0.737 nan 8.380 nan 0.000 0.503 315 I N -1.116 119.438 120.570 -0.027 0.000 2.677 315 I HA 0.615 4.779 4.170 -0.011 0.000 0.305 315 I C -0.067 176.079 176.117 0.049 0.000 0.988 315 I CA -0.667 60.642 61.300 0.015 0.000 1.260 315 I CB 1.198 39.087 38.000 -0.185 0.000 1.410 315 I HN 0.289 nan 8.210 nan 0.000 0.523 316 R N 1.680 122.257 120.500 0.128 0.000 2.846 316 R HA 0.470 4.803 4.340 -0.011 0.000 0.263 316 R C -0.394 175.995 176.300 0.148 0.000 1.080 316 R CA -1.036 55.128 56.100 0.106 0.000 0.961 316 R CB 1.620 31.970 30.300 0.083 0.000 1.231 316 R HN 0.763 nan 8.270 nan 0.000 0.465 317 S N 0.555 116.316 115.700 0.102 0.000 3.550 317 S HA -0.166 4.298 4.470 -0.011 0.000 0.372 317 S C -0.301 174.371 174.600 0.121 0.000 0.966 317 S CA 0.393 58.648 58.200 0.092 0.000 1.229 317 S CB -1.217 62.029 63.200 0.076 0.000 0.917 317 S HN 0.407 nan 8.310 nan 0.000 0.496 318 L N 2.796 124.093 121.223 0.122 0.000 2.313 318 L HA 0.571 4.905 4.340 -0.011 0.000 0.282 318 L C 0.620 177.530 176.870 0.067 0.000 1.092 318 L CA 0.637 55.556 54.840 0.132 0.000 0.831 318 L CB 0.753 42.872 42.059 0.100 0.000 1.159 318 L HN 0.408 nan 8.230 nan 0.000 0.442 319 T N 2.607 117.185 114.554 0.040 0.000 2.856 319 T HA 0.757 5.100 4.350 -0.011 0.000 0.283 319 T C -0.683 173.999 174.700 -0.030 0.000 1.008 319 T CA -0.753 61.351 62.100 0.006 0.000 0.997 319 T CB 1.533 70.399 68.868 -0.003 0.000 0.992 319 T HN 0.357 nan 8.240 nan 0.000 0.454 320 V N 3.532 123.431 119.914 -0.025 0.000 2.443 320 V HA 0.566 4.680 4.120 -0.011 0.000 0.293 320 V C -0.246 175.840 176.094 -0.014 0.000 1.021 320 V CA -0.903 61.368 62.300 -0.048 0.000 0.848 320 V CB 1.527 33.301 31.823 -0.082 0.000 0.998 320 V HN 0.893 nan 8.190 nan 0.000 0.424 321 R N 2.406 122.904 120.500 -0.003 0.000 2.393 321 R HA 0.786 5.120 4.340 -0.011 0.000 0.315 321 R C -0.331 176.003 176.300 0.056 0.000 0.952 321 R CA -0.226 55.894 56.100 0.033 0.000 0.842 321 R CB 2.158 32.469 30.300 0.018 0.000 1.163 321 R HN 0.771 nan 8.270 nan 0.000 0.450 322 T N 0.367 114.985 114.554 0.106 0.000 2.671 322 T HA 0.800 5.144 4.350 -0.011 0.000 0.300 322 T C -1.293 173.456 174.700 0.082 0.000 1.238 322 T CA -0.611 61.567 62.100 0.130 0.000 1.020 322 T CB 1.877 70.867 68.868 0.202 0.000 1.503 322 T HN 0.693 nan 8.240 nan 0.000 0.497 323 G N 0.730 109.545 108.800 0.025 0.000 2.720 323 G HA2 0.671 4.624 3.960 -0.011 0.000 0.295 323 G HA3 0.671 4.624 3.960 -0.011 0.000 0.295 323 G C -1.501 173.203 174.900 -0.325 0.000 1.437 323 G CA -0.618 44.396 45.100 -0.143 0.000 0.886 323 G HN 1.040 nan 8.290 nan 0.000 0.509 324 I N -1.420 118.787 120.570 -0.604 0.000 2.730 324 I HA 0.601 4.765 4.170 -0.011 0.000 0.298 324 I C -1.504 174.048 176.117 -0.942 0.000 1.089 324 I CA -1.172 59.420 61.300 -1.180 0.000 1.041 324 I CB 2.797 40.124 38.000 -1.122 0.000 1.235 324 I HN 0.151 nan 8.210 nan 0.000 0.423 325 D N 4.894 124.596 120.400 -1.163 0.000 2.316 325 D HA 0.275 4.909 4.640 -0.011 0.000 0.245 325 D C 0.462 176.447 176.300 -0.525 0.000 1.171 325 D CA 0.145 53.819 54.000 -0.543 0.000 0.856 325 D CB 1.807 42.506 40.800 -0.169 0.000 1.090 325 D HN 0.780 nan 8.370 nan 0.000 0.476 326 T N 0.000 114.312 114.554 -0.404 0.000 3.816 326 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 326 T CA 0.000 61.896 62.100 -0.340 0.000 1.349 326 T CB 0.000 68.664 68.868 -0.341 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658