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 2bsf_1_A DATA FIRST_RESID 151 DATA SEQUENCE SLESTASHGL SFSPPLSVAD GVVSLDMDPY FCSQRVSLTS YSAEAQLMQF DATA SEQUENCE RWMARGTNGS SDTIDMTVNA HCHGRRTDYM MSSTGNLTVT SNVVLLTFDL DATA SEQUENCE SDITHIPSDL ARLVPSAGFQ AASFPVDVSF TRDSATHAYQ AYGVYSSSRV DATA SEQUENCE FTITFPTGGD GTANIRSLTV RTGIDT 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 151 S HA 0.000 nan 4.470 nan 0.000 0.327 151 S C 0.000 174.595 174.600 -0.008 0.000 1.055 151 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 151 S CB 0.000 63.201 63.200 0.002 0.000 0.593 152 L N 0.954 122.173 121.223 -0.007 0.000 5.203 152 L HA -0.270 4.070 4.340 -0.000 0.000 0.456 152 L C 0.809 177.674 176.870 -0.009 0.000 1.035 152 L CA 1.967 56.804 54.840 -0.005 0.000 0.921 152 L CB -1.514 40.547 42.059 0.003 0.000 1.619 152 L HN 0.735 nan 8.230 nan 0.000 0.823 153 E N -0.663 119.525 120.200 -0.021 0.000 2.349 153 E HA 0.473 4.823 4.350 -0.000 0.000 0.262 153 E C 0.628 177.197 176.600 -0.051 0.000 1.088 153 E CA 0.385 56.762 56.400 -0.039 0.000 0.899 153 E CB 0.901 30.550 29.700 -0.084 0.000 1.044 153 E HN 0.338 nan 8.360 nan 0.000 0.420 154 S N -0.427 115.243 115.700 -0.051 0.000 2.767 154 S HA 0.165 4.635 4.470 -0.000 0.000 0.300 154 S C 1.146 175.699 174.600 -0.078 0.000 1.123 154 S CA -0.114 58.056 58.200 -0.050 0.000 0.992 154 S CB 1.307 64.492 63.200 -0.026 0.000 1.138 154 S HN 0.620 nan 8.310 nan 0.000 0.550 155 T N -2.013 112.504 114.554 -0.062 0.000 2.977 155 T HA 0.047 4.397 4.350 -0.000 0.000 0.271 155 T C 1.659 176.330 174.700 -0.050 0.000 1.105 155 T CA 0.927 62.987 62.100 -0.067 0.000 1.116 155 T CB -0.741 68.101 68.868 -0.043 0.000 0.878 155 T HN 0.878 nan 8.240 nan 0.000 0.509 156 A N 1.110 123.913 122.820 -0.028 0.000 2.081 156 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 156 A C 2.565 180.160 177.584 0.018 0.000 1.158 156 A CA 0.846 52.883 52.037 -0.000 0.000 0.724 156 A CB -0.608 18.397 19.000 0.009 0.000 0.826 156 A HN 0.479 nan 8.150 nan 0.000 0.463 157 S N -0.254 115.447 115.700 0.002 0.000 2.359 157 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 157 S C 1.684 176.382 174.600 0.163 0.000 1.039 157 S CA 1.780 60.013 58.200 0.054 0.000 1.042 157 S CB -0.669 62.545 63.200 0.024 0.000 0.915 157 S HN 0.817 nan 8.310 nan 0.000 0.439 158 H N 0.824 119.893 119.070 -0.003 0.000 2.521 158 H HA 0.221 4.777 4.556 -0.000 0.000 0.286 158 H C 1.428 176.751 175.328 -0.008 0.000 1.034 158 H CA -0.132 55.913 56.048 -0.006 0.000 1.278 158 H CB -0.175 29.580 29.762 -0.012 0.000 1.386 158 H HN 0.518 nan 8.280 nan 0.000 0.567 159 G N 0.493 109.361 108.800 0.114 0.000 2.814 159 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.677 159 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.677 159 G C -1.074 173.834 174.900 0.014 0.000 1.429 159 G CA -0.689 44.447 45.100 0.062 0.000 0.868 159 G HN 0.115 nan 8.290 nan 0.000 0.553 160 L N 0.413 121.627 121.223 -0.014 0.000 2.322 160 L HA 0.752 5.092 4.340 -0.000 0.000 0.279 160 L C 0.834 177.568 176.870 -0.227 0.000 1.036 160 L CA -0.344 54.388 54.840 -0.180 0.000 0.807 160 L CB 1.886 43.768 42.059 -0.295 0.000 1.226 160 L HN 0.814 nan 8.230 nan 0.000 0.433 161 S N 1.604 117.101 115.700 -0.338 0.000 2.565 161 S HA 0.767 5.236 4.470 -0.000 0.000 0.290 161 S C -1.057 173.230 174.600 -0.521 0.000 1.150 161 S CA -0.398 57.662 58.200 -0.233 0.000 1.058 161 S CB 0.442 63.572 63.200 -0.116 0.000 1.032 161 S HN 0.296 nan 8.310 nan 0.000 0.510 162 F N 2.207 122.163 119.950 0.009 0.000 2.460 162 F HA 0.397 4.923 4.527 -0.000 0.000 0.341 162 F C 0.565 176.370 175.800 0.009 0.000 1.130 162 F CA -0.573 57.433 58.000 0.010 0.000 0.962 162 F CB 1.908 40.914 39.000 0.010 0.000 1.171 162 F HN 0.393 nan 8.300 nan 0.000 0.436 163 S N 4.526 120.301 115.700 0.125 0.000 2.523 163 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 163 S C -2.389 172.268 174.600 0.094 0.000 1.281 163 S CA -1.203 57.045 58.200 0.081 0.000 1.050 163 S CB 0.711 63.934 63.200 0.038 0.000 0.937 163 S HN 0.239 nan 8.310 nan 0.000 0.492 164 P HA 0.049 nan 4.420 nan 0.000 0.263 164 P C -1.729 175.601 177.300 0.050 0.000 1.175 164 P CA -0.732 62.401 63.100 0.056 0.000 0.761 164 P CB -0.048 31.675 31.700 0.038 0.000 0.794 165 P HA 0.091 nan 4.420 nan 0.000 0.253 165 P C -0.260 177.073 177.300 0.055 0.000 1.260 165 P CA 0.382 63.512 63.100 0.050 0.000 0.800 165 P CB 0.407 32.138 31.700 0.051 0.000 1.162 166 L N 0.681 121.953 121.223 0.081 0.000 2.371 166 L HA 0.363 4.702 4.340 -0.000 0.000 0.272 166 L C 0.710 177.631 176.870 0.086 0.000 1.124 166 L CA -0.168 54.725 54.840 0.089 0.000 0.816 166 L CB 0.885 43.062 42.059 0.196 0.000 1.129 166 L HN 0.029 nan 8.230 nan 0.000 0.448 167 S N 1.655 117.351 115.700 -0.007 0.000 2.556 167 S HA 0.653 5.123 4.470 -0.000 0.000 0.271 167 S C -1.077 173.427 174.600 -0.160 0.000 1.135 167 S CA -0.840 57.354 58.200 -0.010 0.000 0.858 167 S CB 2.101 65.302 63.200 0.001 0.000 1.114 167 S HN 0.353 nan 8.310 nan 0.000 0.468 168 V N 0.787 120.633 119.914 -0.114 0.000 2.628 168 V HA 0.923 5.042 4.120 -0.000 0.000 0.306 168 V C -0.622 175.436 176.094 -0.059 0.000 1.045 168 V CA -0.203 61.995 62.300 -0.171 0.000 0.905 168 V CB 1.407 33.122 31.823 -0.181 0.000 0.997 168 V HN 1.681 nan 8.190 nan 0.000 0.436 169 A N 3.923 126.704 122.820 -0.065 0.000 2.429 169 A HA 0.697 5.016 4.320 -0.000 0.000 0.289 169 A C -0.300 177.266 177.584 -0.030 0.000 1.043 169 A CA -0.126 51.892 52.037 -0.031 0.000 0.722 169 A CB 0.928 19.912 19.000 -0.027 0.000 1.243 169 A HN 1.095 nan 8.150 nan 0.000 0.415 170 D N 1.580 121.972 120.400 -0.013 0.000 2.800 170 D HA -0.146 4.494 4.640 -0.000 0.000 0.232 170 D C 1.192 177.483 176.300 -0.014 0.000 1.137 170 D CA 3.022 57.016 54.000 -0.010 0.000 0.718 170 D CB -1.216 39.577 40.800 -0.012 0.000 1.084 170 D HN 2.170 nan 8.370 nan 0.000 0.432 171 G N -2.013 106.778 108.800 -0.014 0.000 2.166 171 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.260 171 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.260 171 G C 0.343 175.212 174.900 -0.052 0.000 0.986 171 G CA 0.361 45.450 45.100 -0.017 0.000 0.683 171 G HN 0.747 nan 8.290 nan 0.000 0.527 172 V N 1.026 120.896 119.914 -0.073 0.000 2.347 172 V HA 0.535 4.655 4.120 -0.000 0.000 0.280 172 V C 0.538 176.532 176.094 -0.166 0.000 1.021 172 V CA -0.810 61.432 62.300 -0.096 0.000 0.847 172 V CB 1.795 33.579 31.823 -0.066 0.000 0.990 172 V HN 0.229 nan 8.190 nan 0.000 0.444 173 V N 4.476 124.250 119.914 -0.232 0.000 2.432 173 V HA 0.508 4.627 4.120 -0.000 0.000 0.275 173 V C 0.358 176.315 176.094 -0.228 0.000 1.043 173 V CA 0.076 62.147 62.300 -0.382 0.000 0.925 173 V CB 1.522 32.980 31.823 -0.608 0.000 0.985 173 V HN 0.896 nan 8.190 nan 0.000 0.466 174 S N 3.875 119.458 115.700 -0.195 0.000 2.568 174 S HA 0.688 5.158 4.470 -0.000 0.000 0.293 174 S C -0.831 173.728 174.600 -0.069 0.000 1.089 174 S CA -0.539 57.600 58.200 -0.102 0.000 0.945 174 S CB 1.890 65.047 63.200 -0.072 0.000 1.077 174 S HN 0.621 nan 8.310 nan 0.000 0.485 175 L N 2.997 124.202 121.223 -0.030 0.000 2.257 175 L HA 0.437 4.776 4.340 -0.000 0.000 0.290 175 L C -0.926 175.950 176.870 0.010 0.000 1.044 175 L CA -0.180 54.662 54.840 0.003 0.000 0.810 175 L CB 0.400 42.470 42.059 0.019 0.000 1.193 175 L HN 0.448 nan 8.230 nan 0.000 0.425 176 D N 6.789 127.200 120.400 0.019 0.000 2.371 176 D HA 0.232 4.871 4.640 -0.000 0.000 0.256 176 D C -0.301 176.027 176.300 0.048 0.000 1.193 176 D CA 0.707 54.723 54.000 0.026 0.000 0.881 176 D CB 0.924 41.739 40.800 0.026 0.000 1.143 176 D HN 0.540 nan 8.370 nan 0.000 0.473 177 M N 1.664 121.295 119.600 0.051 0.000 2.253 177 M HA 0.110 4.590 4.480 -0.000 0.000 0.314 177 M C -0.357 175.998 176.300 0.091 0.000 1.019 177 M CA -1.070 54.278 55.300 0.081 0.000 0.932 177 M CB 2.057 34.691 32.600 0.057 0.000 1.606 177 M HN 0.077 nan 8.290 nan 0.000 0.430 178 D N 5.757 126.242 120.400 0.141 0.000 2.358 178 D HA 0.110 4.750 4.640 -0.000 0.000 0.258 178 D C -1.602 174.791 176.300 0.156 0.000 1.223 178 D CA -1.702 52.393 54.000 0.158 0.000 0.886 178 D CB 1.040 41.948 40.800 0.180 0.000 1.120 178 D HN 0.270 nan 8.370 nan 0.000 0.482 179 P HA -0.136 nan 4.420 nan 0.000 0.230 179 P C 0.696 177.946 177.300 -0.083 0.000 1.158 179 P CA 0.757 63.834 63.100 -0.039 0.000 0.769 179 P CB -0.064 31.552 31.700 -0.141 0.000 0.807 180 Y N -2.218 118.135 120.300 0.088 0.000 2.571 180 Y HA -0.011 4.539 4.550 -0.001 0.000 0.294 180 Y C 2.176 178.148 175.900 0.121 0.000 1.141 180 Y CA 0.793 58.913 58.100 0.033 0.000 1.308 180 Y CB -0.489 37.943 38.460 -0.047 0.000 1.002 180 Y HN -0.052 nan 8.280 nan 0.000 0.551 181 F N -0.782 119.250 119.950 0.137 0.000 2.577 181 F HA 0.260 4.787 4.527 -0.000 0.000 0.276 181 F C 0.657 176.533 175.800 0.127 0.000 1.032 181 F CA -0.543 57.526 58.000 0.115 0.000 1.297 181 F CB 0.353 39.392 39.000 0.066 0.000 1.061 181 F HN -0.036 nan 8.300 nan 0.000 0.680 182 C N -0.145 119.136 119.300 -0.031 0.000 3.318 182 C HA 0.873 5.333 4.460 -0.000 0.000 0.322 182 C C -0.519 174.443 174.990 -0.047 0.000 1.398 182 C CA -0.283 58.632 59.018 -0.171 0.000 1.339 182 C CB 1.136 28.757 27.740 -0.199 0.000 1.668 182 C HN 0.674 nan 8.230 nan 0.000 0.462 183 S N 0.066 115.721 115.700 -0.074 0.000 2.661 183 S HA 0.784 5.254 4.470 -0.000 0.000 0.268 183 S C -1.831 172.735 174.600 -0.055 0.000 1.162 183 S CA -0.518 57.650 58.200 -0.053 0.000 0.817 183 S CB 1.334 64.493 63.200 -0.068 0.000 1.141 183 S HN 1.836 nan 8.310 nan 0.000 0.477 184 Q N 0.059 119.831 119.800 -0.046 0.000 2.353 184 Q HA 0.716 5.056 4.340 -0.000 0.000 0.268 184 Q C -1.212 174.760 176.000 -0.046 0.000 1.045 184 Q CA -0.675 55.102 55.803 -0.042 0.000 0.811 184 Q CB 1.538 30.258 28.738 -0.029 0.000 1.305 184 Q HN 0.637 nan 8.270 nan 0.000 0.447 185 R N 3.056 123.527 120.500 -0.048 0.000 2.585 185 R HA 0.383 4.723 4.340 -0.000 0.000 0.278 185 R C -0.283 175.996 176.300 -0.036 0.000 1.663 185 R CA -0.070 56.004 56.100 -0.044 0.000 1.592 185 R CB 0.642 30.910 30.300 -0.053 0.000 1.200 185 R HN 0.683 nan 8.270 nan 0.000 0.611 186 V N -0.779 119.117 119.914 -0.030 0.000 0.558 186 V HA -0.405 3.715 4.120 -0.000 0.000 0.092 186 V C 0.832 176.912 176.094 -0.023 0.000 2.022 186 V CA 2.194 64.480 62.300 -0.024 0.000 3.478 186 V CB -1.604 30.206 31.823 -0.022 0.000 0.770 186 V HN 0.756 nan 8.190 nan 0.000 0.801 187 S N 1.249 116.933 115.700 -0.027 0.000 2.687 187 S HA 0.728 5.198 4.470 -0.000 0.000 0.283 187 S C -0.680 173.900 174.600 -0.033 0.000 1.170 187 S CA -0.350 57.835 58.200 -0.025 0.000 1.008 187 S CB 2.096 65.281 63.200 -0.025 0.000 1.026 187 S HN 0.983 nan 8.310 nan 0.000 0.541 188 L N 2.046 123.252 121.223 -0.029 0.000 2.418 188 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 188 L C 0.311 177.142 176.870 -0.064 0.000 1.135 188 L CA 1.063 55.881 54.840 -0.037 0.000 0.870 188 L CB 0.415 42.464 42.059 -0.016 0.000 1.154 188 L HN 1.030 nan 8.230 nan 0.000 0.462 189 T N 2.155 116.653 114.554 -0.094 0.000 2.626 189 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 189 T C -0.019 174.565 174.700 -0.192 0.000 0.983 189 T CA 0.081 62.105 62.100 -0.127 0.000 1.059 189 T CB 0.947 69.749 68.868 -0.111 0.000 1.396 189 T HN 0.797 nan 8.240 nan 0.000 0.519 190 S N 0.150 115.721 115.700 -0.215 0.000 2.625 190 S HA 0.433 4.903 4.470 -0.000 0.000 0.262 190 S C -0.001 174.461 174.600 -0.230 0.000 1.223 190 S CA -0.581 57.463 58.200 -0.259 0.000 0.993 190 S CB -0.432 62.630 63.200 -0.230 0.000 1.051 190 S HN 0.820 nan 8.310 nan 0.000 0.562 191 Y N -0.227 119.970 120.300 -0.172 0.000 2.578 191 Y HA 0.402 4.952 4.550 -0.001 0.000 0.339 191 Y C 1.233 177.067 175.900 -0.110 0.000 1.231 191 Y CA -0.261 57.764 58.100 -0.125 0.000 1.461 191 Y CB 0.174 38.590 38.460 -0.073 0.000 1.323 191 Y HN 0.712 nan 8.280 nan 0.000 0.590 192 S N 1.125 116.841 115.700 0.026 0.000 2.505 192 S HA 0.481 4.950 4.470 -0.000 0.000 0.216 192 S C 0.841 175.442 174.600 0.001 0.000 1.018 192 S CA -0.091 58.083 58.200 -0.043 0.000 0.911 192 S CB -0.366 62.794 63.200 -0.068 0.000 0.818 192 S HN 0.997 nan 8.310 nan 0.000 0.497 193 A N 2.146 124.942 122.820 -0.040 0.000 2.498 193 A HA 0.267 4.587 4.320 -0.000 0.000 0.239 193 A C 0.270 177.855 177.584 0.001 0.000 1.068 193 A CA -0.150 51.743 52.037 -0.240 0.000 0.766 193 A CB -0.122 18.299 19.000 -0.964 0.000 1.003 193 A HN 0.549 nan 8.150 nan 0.000 0.497 194 E N 0.923 121.115 120.200 -0.013 0.000 2.415 194 E HA 0.299 4.649 4.350 -0.000 0.000 0.263 194 E C 0.641 177.300 176.600 0.097 0.000 0.995 194 E CA 0.153 56.593 56.400 0.067 0.000 0.915 194 E CB 0.637 30.365 29.700 0.046 0.000 0.951 194 E HN 0.759 nan 8.360 nan 0.000 0.449 195 A N 4.086 126.989 122.820 0.138 0.000 2.406 195 A HA 0.122 4.442 4.320 -0.000 0.000 0.243 195 A C 0.024 177.663 177.584 0.092 0.000 1.082 195 A CA -0.019 52.073 52.037 0.092 0.000 0.786 195 A CB 0.391 19.473 19.000 0.136 0.000 1.029 195 A HN 0.671 nan 8.150 nan 0.000 0.495 196 Q N -0.399 119.442 119.800 0.068 0.000 2.418 196 Q HA 0.683 5.022 4.340 -0.000 0.000 0.282 196 Q C -1.855 174.232 176.000 0.144 0.000 1.044 196 Q CA -0.918 54.947 55.803 0.105 0.000 0.813 196 Q CB 1.606 30.399 28.738 0.092 0.000 1.428 196 Q HN 0.565 nan 8.270 nan 0.000 0.402 197 L N 2.081 123.400 121.223 0.160 0.000 2.324 197 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 197 L C -1.303 175.639 176.870 0.120 0.000 1.012 197 L CA -0.342 54.598 54.840 0.167 0.000 0.859 197 L CB 1.402 43.544 42.059 0.139 0.000 1.224 197 L HN 0.771 nan 8.230 nan 0.000 0.429 198 M N 4.058 123.744 119.600 0.144 0.000 2.277 198 M HA 0.463 4.943 4.480 -0.000 0.000 0.350 198 M C -0.566 175.782 176.300 0.081 0.000 1.180 198 M CA -0.084 55.325 55.300 0.181 0.000 1.103 198 M CB 1.293 34.096 32.600 0.337 0.000 1.577 198 M HN 0.503 nan 8.290 nan 0.000 0.459 199 Q N 3.495 123.309 119.800 0.023 0.000 2.304 199 Q HA 0.725 5.065 4.340 -0.000 0.000 0.270 199 Q C -1.475 174.405 176.000 -0.199 0.000 1.035 199 Q CA -0.562 55.141 55.803 -0.168 0.000 0.781 199 Q CB 2.254 30.917 28.738 -0.125 0.000 1.261 199 Q HN 0.657 nan 8.270 nan 0.000 0.444 200 F N -1.649 118.215 119.950 -0.144 0.000 2.773 200 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 200 F C -1.450 174.349 175.800 -0.001 0.000 1.160 200 F CA -1.371 56.524 58.000 -0.175 0.000 0.920 200 F CB 1.320 40.249 39.000 -0.118 0.000 1.323 200 F HN 0.300 nan 8.300 nan 0.000 0.457 201 R N 1.340 122.028 120.500 0.314 0.000 2.407 201 R HA 0.352 4.691 4.340 -0.000 0.000 0.303 201 R C -2.047 174.518 176.300 0.441 0.000 0.981 201 R CA -0.503 55.766 56.100 0.282 0.000 0.905 201 R CB 1.141 31.562 30.300 0.202 0.000 1.099 201 R HN 0.820 nan 8.270 nan 0.000 0.459 202 W N 7.046 128.496 121.300 0.251 0.000 2.475 202 W HA 0.278 4.937 4.660 -0.001 0.000 0.320 202 W C -1.144 175.434 176.519 0.099 0.000 1.022 202 W CA -1.388 56.104 57.345 0.246 0.000 1.240 202 W CB 1.288 30.964 29.460 0.359 0.000 1.328 202 W HN 0.506 nan 8.180 nan 0.000 0.439 203 M N 5.625 125.474 119.600 0.416 0.000 2.108 203 M HA 0.449 4.929 4.480 -0.000 0.000 0.347 203 M C 0.092 176.383 176.300 -0.015 0.000 1.326 203 M CA 0.118 55.511 55.300 0.155 0.000 1.126 203 M CB 0.357 33.017 32.600 0.100 0.000 1.606 203 M HN 0.445 nan 8.290 nan 0.000 0.462 204 A N 6.212 128.852 122.820 -0.300 0.000 2.302 204 A HA 0.640 4.960 4.320 -0.000 0.000 0.285 204 A C -0.550 176.777 177.584 -0.430 0.000 1.105 204 A CA -0.547 51.044 52.037 -0.743 0.000 0.816 204 A CB 0.639 18.922 19.000 -1.195 0.000 1.067 204 A HN 0.916 nan 8.150 nan 0.000 0.489 205 R N 1.111 121.354 120.500 -0.428 0.000 2.437 205 R HA 0.466 4.806 4.340 -0.000 0.000 0.310 205 R C 0.254 176.408 176.300 -0.244 0.000 0.955 205 R CA -0.422 55.526 56.100 -0.254 0.000 0.851 205 R CB 1.941 32.134 30.300 -0.178 0.000 1.161 205 R HN 0.852 nan 8.270 nan 0.000 0.446 206 G N 0.709 109.396 108.800 -0.189 0.000 2.343 206 G HA2 0.131 4.091 3.960 -0.000 0.000 0.254 206 G HA3 0.131 4.091 3.960 -0.000 0.000 0.254 206 G C 0.734 175.546 174.900 -0.146 0.000 1.277 206 G CA -0.132 44.864 45.100 -0.174 0.000 0.909 206 G HN 0.716 nan 8.290 nan 0.000 0.502 207 T N -1.205 113.261 114.554 -0.146 0.000 3.043 207 T HA 0.260 4.610 4.350 -0.000 0.000 0.272 207 T C 0.350 174.988 174.700 -0.104 0.000 0.990 207 T CA -0.310 61.722 62.100 -0.113 0.000 0.897 207 T CB 0.225 69.031 68.868 -0.104 0.000 1.111 207 T HN 0.579 nan 8.240 nan 0.000 0.529 208 N N -0.612 118.012 118.700 -0.125 0.000 2.846 208 N HA 0.438 5.178 4.740 -0.000 0.000 0.248 208 N C 0.552 175.972 175.510 -0.151 0.000 1.097 208 N CA 0.531 53.510 53.050 -0.119 0.000 1.013 208 N CB 0.921 39.344 38.487 -0.108 0.000 1.686 208 N HN 0.346 nan 8.380 nan 0.000 0.520 209 G N 0.880 109.600 108.800 -0.133 0.000 2.168 209 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.263 209 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.263 209 G C -0.107 174.699 174.900 -0.156 0.000 0.977 209 G CA 0.725 45.735 45.100 -0.150 0.000 0.659 209 G HN 1.235 nan 8.290 nan 0.000 0.533 210 S N -1.560 114.056 115.700 -0.140 0.000 2.579 210 S HA 0.580 5.050 4.470 -0.000 0.000 0.290 210 S C 0.371 174.906 174.600 -0.109 0.000 1.123 210 S CA 0.806 58.929 58.200 -0.128 0.000 0.894 210 S CB 0.835 63.942 63.200 -0.156 0.000 1.095 210 S HN 1.541 nan 8.310 nan 0.000 0.450 211 S N 1.927 117.575 115.700 -0.088 0.000 2.602 211 S HA 0.316 4.785 4.470 -0.000 0.000 0.240 211 S C -0.006 174.550 174.600 -0.074 0.000 0.992 211 S CA -0.358 57.796 58.200 -0.077 0.000 0.971 211 S CB 0.025 63.189 63.200 -0.060 0.000 0.855 211 S HN 0.654 nan 8.310 nan 0.000 0.481 212 D N 2.687 123.037 120.400 -0.082 0.000 2.432 212 D HA 0.567 5.207 4.640 -0.000 0.000 0.258 212 D C 0.246 176.494 176.300 -0.087 0.000 1.146 212 D CA 0.146 54.102 54.000 -0.073 0.000 1.015 212 D CB 1.799 42.558 40.800 -0.067 0.000 1.107 212 D HN 0.348 nan 8.370 nan 0.000 0.529 213 T N -1.450 113.060 114.554 -0.074 0.000 2.930 213 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 213 T C -0.441 174.218 174.700 -0.069 0.000 1.052 213 T CA -0.878 61.169 62.100 -0.087 0.000 1.017 213 T CB 1.131 69.960 68.868 -0.064 0.000 1.137 213 T HN 0.383 nan 8.240 nan 0.000 0.511 214 I N 0.688 121.210 120.570 -0.080 0.000 2.644 214 I HA 0.391 4.560 4.170 -0.000 0.000 0.291 214 I C -1.690 174.417 176.117 -0.016 0.000 1.180 214 I CA -0.651 60.626 61.300 -0.039 0.000 1.040 214 I CB 1.990 39.971 38.000 -0.032 0.000 1.255 214 I HN 0.614 nan 8.210 nan 0.000 0.422 215 D N 8.580 128.996 120.400 0.026 0.000 2.351 215 D HA 0.382 5.022 4.640 -0.000 0.000 0.251 215 D C -0.466 175.888 176.300 0.089 0.000 1.137 215 D CA 0.279 54.320 54.000 0.069 0.000 0.879 215 D CB 1.006 41.847 40.800 0.070 0.000 1.181 215 D HN 0.297 nan 8.370 nan 0.000 0.448 216 M N 1.328 121.016 119.600 0.145 0.000 2.311 216 M HA 0.243 4.723 4.480 -0.000 0.000 0.325 216 M C -0.099 176.290 176.300 0.149 0.000 1.061 216 M CA -0.596 54.799 55.300 0.158 0.000 0.957 216 M CB 1.526 34.269 32.600 0.239 0.000 1.646 216 M HN 0.019 nan 8.290 nan 0.000 0.434 217 T N 3.165 117.767 114.554 0.080 0.000 2.743 217 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 217 T C -0.004 174.676 174.700 -0.033 0.000 0.945 217 T CA -0.336 61.778 62.100 0.023 0.000 1.030 217 T CB 0.527 69.402 68.868 0.011 0.000 0.912 217 T HN 0.414 nan 8.240 nan 0.000 0.483 218 V N 5.244 125.056 119.914 -0.171 0.000 2.495 218 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 218 V C 0.026 175.880 176.094 -0.401 0.000 1.031 218 V CA -1.069 61.051 62.300 -0.300 0.000 0.871 218 V CB 1.755 33.292 31.823 -0.477 0.000 0.988 218 V HN 0.773 nan 8.190 nan 0.000 0.432 219 N N 2.906 121.504 118.700 -0.171 0.000 2.392 219 N HA 0.660 5.400 4.740 -0.000 0.000 0.283 219 N C -0.590 174.951 175.510 0.051 0.000 1.003 219 N CA -0.218 52.774 53.050 -0.097 0.000 0.892 219 N CB 2.335 40.804 38.487 -0.030 0.000 1.193 219 N HN 0.822 nan 8.380 nan 0.000 0.487 220 A N 2.365 125.247 122.820 0.103 0.000 2.285 220 A HA 0.182 4.502 4.320 -0.000 0.000 0.310 220 A C -0.634 177.052 177.584 0.170 0.000 1.266 220 A CA -0.639 51.527 52.037 0.215 0.000 0.832 220 A CB 0.199 19.440 19.000 0.402 0.000 1.163 220 A HN 0.760 nan 8.150 nan 0.000 0.499 221 H N 2.558 121.650 119.070 0.037 0.000 2.705 221 H HA 0.325 4.881 4.556 -0.000 0.000 0.291 221 H C -1.005 174.383 175.328 0.100 0.000 1.085 221 H CA -0.274 55.807 56.048 0.055 0.000 1.357 221 H CB 0.536 30.313 29.762 0.026 0.000 1.419 221 H HN 0.647 nan 8.280 nan 0.000 0.462 222 C N 5.938 125.125 119.300 -0.189 0.000 2.264 222 C HA 0.285 4.745 4.460 -0.000 0.000 0.324 222 C C -0.410 174.410 174.990 -0.284 0.000 1.267 222 C CA -0.651 58.236 59.018 -0.219 0.000 1.618 222 C CB -1.200 26.466 27.740 -0.123 0.000 2.278 222 C HN 0.937 nan 8.230 nan 0.000 0.499 223 H N 0.533 119.320 119.070 -0.472 0.000 3.172 223 H HA 0.630 5.186 4.556 -0.000 0.000 0.322 223 H C 0.350 175.252 175.328 -0.710 0.000 1.003 223 H CA 0.146 55.891 56.048 -0.504 0.000 1.466 223 H CB 0.357 29.888 29.762 -0.384 0.000 1.673 223 H HN 1.056 nan 8.280 nan 0.000 0.512 224 G N 2.811 110.846 108.800 -1.274 0.000 2.547 224 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.271 224 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.271 224 G C 0.483 175.128 174.900 -0.426 0.000 1.209 224 G CA 0.014 44.427 45.100 -1.145 0.000 0.959 224 G HN 0.726 nan 8.290 nan 0.000 0.563 225 R N 0.418 120.756 120.500 -0.271 0.000 2.449 225 R HA 0.249 4.589 4.340 -0.000 0.000 0.262 225 R C 0.864 176.960 176.300 -0.341 0.000 1.006 225 R CA -0.050 55.910 56.100 -0.232 0.000 1.104 225 R CB 0.335 30.574 30.300 -0.101 0.000 1.206 225 R HN 0.361 nan 8.270 nan 0.000 0.538 226 R N 0.746 120.947 120.500 -0.499 0.000 2.393 226 R HA 0.220 4.559 4.340 -0.000 0.000 0.310 226 R C -1.103 174.864 176.300 -0.555 0.000 0.968 226 R CA 0.099 55.861 56.100 -0.562 0.000 0.867 226 R CB 1.313 31.192 30.300 -0.702 0.000 1.124 226 R HN -0.196 nan 8.270 nan 0.000 0.450 227 T N 4.376 118.660 114.554 -0.450 0.000 2.815 227 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 227 T C -1.332 173.127 174.700 -0.402 0.000 1.000 227 T CA -0.734 61.127 62.100 -0.398 0.000 0.958 227 T CB 0.780 69.381 68.868 -0.445 0.000 0.944 227 T HN 0.473 nan 8.240 nan 0.000 0.442 228 D N 2.444 122.734 120.400 -0.183 0.000 2.193 228 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 228 D C -0.732 175.529 176.300 -0.065 0.000 1.064 228 D CA -0.233 53.713 54.000 -0.091 0.000 0.845 228 D CB 1.350 42.216 40.800 0.110 0.000 1.148 228 D HN 0.377 nan 8.370 nan 0.000 0.464 229 Y N 1.120 121.459 120.300 0.065 0.000 2.341 229 Y HA 0.400 4.949 4.550 -0.001 0.000 0.337 229 Y C 0.156 176.075 175.900 0.032 0.000 1.014 229 Y CA -0.794 57.347 58.100 0.067 0.000 1.111 229 Y CB 1.306 39.815 38.460 0.081 0.000 1.194 229 Y HN 0.125 nan 8.280 nan 0.000 0.462 230 M N 4.973 124.692 119.600 0.199 0.000 2.142 230 M HA 0.532 5.011 4.480 -0.000 0.000 0.299 230 M C -1.129 175.205 176.300 0.055 0.000 0.960 230 M CA -0.237 55.118 55.300 0.091 0.000 0.920 230 M CB 1.376 34.005 32.600 0.050 0.000 1.541 230 M HN 0.442 nan 8.290 nan 0.000 0.429 231 M N 0.900 120.521 119.600 0.035 0.000 2.464 231 M HA 0.727 5.207 4.480 -0.000 0.000 0.308 231 M C -0.588 175.730 176.300 0.029 0.000 1.127 231 M CA -0.674 54.640 55.300 0.024 0.000 0.913 231 M CB 2.584 35.195 32.600 0.018 0.000 1.689 231 M HN 0.548 nan 8.290 nan 0.000 0.445 232 S N 1.169 116.891 115.700 0.036 0.000 2.571 232 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 232 S C -0.512 174.120 174.600 0.054 0.000 1.128 232 S CA -0.634 57.590 58.200 0.039 0.000 0.970 232 S CB 1.533 64.748 63.200 0.024 0.000 1.039 232 S HN 0.784 nan 8.310 nan 0.000 0.485 233 S N 2.733 118.469 115.700 0.061 0.000 2.617 233 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 233 S C -0.021 174.611 174.600 0.053 0.000 1.292 233 S CA -0.417 57.821 58.200 0.064 0.000 1.010 233 S CB 0.864 64.104 63.200 0.066 0.000 0.944 233 S HN 0.879 nan 8.310 nan 0.000 0.536 234 T N -1.213 113.371 114.554 0.050 0.000 2.824 234 T HA 0.780 5.129 4.350 -0.000 0.000 0.282 234 T C 0.481 175.204 174.700 0.038 0.000 0.993 234 T CA -0.128 61.997 62.100 0.043 0.000 0.967 234 T CB 0.677 69.570 68.868 0.042 0.000 0.960 234 T HN 2.084 nan 8.240 nan 0.000 0.441 235 G N 2.916 111.737 108.800 0.035 0.000 2.610 235 G HA2 0.025 3.984 3.960 -0.000 0.000 0.304 235 G HA3 0.025 3.984 3.960 -0.000 0.000 0.304 235 G C -0.814 174.105 174.900 0.031 0.000 1.309 235 G CA -0.472 44.645 45.100 0.029 0.000 0.906 235 G HN 1.473 nan 8.290 nan 0.000 0.521 236 N N -1.368 117.345 118.700 0.022 0.000 2.430 236 N HA 0.698 5.438 4.740 -0.000 0.000 0.298 236 N C -0.621 174.890 175.510 0.001 0.000 1.130 236 N CA -0.912 52.150 53.050 0.020 0.000 0.894 236 N CB 2.079 40.579 38.487 0.020 0.000 1.209 236 N HN 1.049 nan 8.380 nan 0.000 0.503 237 L N 0.937 122.154 121.223 -0.010 0.000 2.296 237 L HA 0.542 4.881 4.340 -0.000 0.000 0.286 237 L C -0.722 176.118 176.870 -0.051 0.000 1.023 237 L CA -0.136 54.681 54.840 -0.038 0.000 0.812 237 L CB 1.525 43.554 42.059 -0.050 0.000 1.223 237 L HN 0.732 nan 8.230 nan 0.000 0.421 238 T N 5.192 119.713 114.554 -0.054 0.000 2.749 238 T HA 0.535 4.885 4.350 -0.000 0.000 0.295 238 T C -0.186 174.464 174.700 -0.084 0.000 0.936 238 T CA -0.275 61.792 62.100 -0.056 0.000 1.060 238 T CB 0.745 69.587 68.868 -0.044 0.000 0.904 238 T HN 0.566 nan 8.240 nan 0.000 0.500 239 V N 1.202 121.062 119.914 -0.091 0.000 2.919 239 V HA 0.866 4.986 4.120 -0.000 0.000 0.316 239 V C 0.617 176.656 176.094 -0.091 0.000 1.077 239 V CA -0.681 61.547 62.300 -0.120 0.000 0.977 239 V CB 1.838 33.561 31.823 -0.167 0.000 1.039 239 V HN 0.883 nan 8.190 nan 0.000 0.441 240 T N -1.790 112.706 114.554 -0.097 0.000 3.058 240 T HA 0.406 4.755 4.350 -0.000 0.000 0.278 240 T C 0.558 175.214 174.700 -0.073 0.000 0.974 240 T CA 0.544 62.600 62.100 -0.074 0.000 0.893 240 T CB 0.119 68.947 68.868 -0.067 0.000 1.138 240 T HN 1.151 nan 8.240 nan 0.000 0.529 241 S N 1.130 116.774 115.700 -0.094 0.000 2.776 241 S HA 0.439 4.909 4.470 -0.000 0.000 0.292 241 S C -0.198 174.343 174.600 -0.098 0.000 1.187 241 S CA -0.221 57.926 58.200 -0.089 0.000 0.834 241 S CB 1.241 64.383 63.200 -0.097 0.000 1.199 241 S HN 0.265 nan 8.310 nan 0.000 0.514 242 N N 0.465 119.112 118.700 -0.088 0.000 2.398 242 N HA 0.107 4.846 4.740 -0.000 0.000 0.188 242 N C -0.190 175.243 175.510 -0.127 0.000 1.122 242 N CA 0.332 53.331 53.050 -0.085 0.000 0.866 242 N CB -0.046 38.409 38.487 -0.053 0.000 0.970 242 N HN 0.234 nan 8.380 nan 0.000 0.462 243 V N 0.271 120.086 119.914 -0.165 0.000 2.841 243 V HA 0.493 4.612 4.120 -0.000 0.000 0.310 243 V C -0.914 174.997 176.094 -0.307 0.000 1.090 243 V CA -1.087 61.075 62.300 -0.230 0.000 0.930 243 V CB 2.277 33.995 31.823 -0.175 0.000 1.014 243 V HN -0.084 nan 8.190 nan 0.000 0.425 244 V N 5.349 124.963 119.914 -0.500 0.000 2.823 244 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 244 V C -1.458 174.302 176.094 -0.557 0.000 1.072 244 V CA -0.595 61.381 62.300 -0.541 0.000 0.937 244 V CB 2.060 33.496 31.823 -0.646 0.000 1.013 244 V HN 0.715 nan 8.190 nan 0.000 0.430 245 L N 6.178 127.192 121.223 -0.348 0.000 2.313 245 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 245 L C -0.709 176.036 176.870 -0.208 0.000 1.013 245 L CA -0.124 54.576 54.840 -0.234 0.000 0.816 245 L CB 1.476 43.445 42.059 -0.149 0.000 1.236 245 L HN 0.590 nan 8.230 nan 0.000 0.419 246 L N 3.012 124.159 121.223 -0.128 0.000 2.349 246 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 246 L C -0.295 176.450 176.870 -0.209 0.000 0.996 246 L CA 0.182 54.932 54.840 -0.151 0.000 0.825 246 L CB 1.883 43.958 42.059 0.026 0.000 1.243 246 L HN 0.537 nan 8.230 nan 0.000 0.412 247 T N 5.178 119.489 114.554 -0.405 0.000 2.795 247 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 247 T C -0.780 173.452 174.700 -0.780 0.000 0.980 247 T CA 0.146 62.005 62.100 -0.403 0.000 1.012 247 T CB 0.408 69.133 68.868 -0.239 0.000 0.936 247 T HN 0.216 nan 8.240 nan 0.000 0.457 248 F N 2.752 122.227 119.950 -0.792 0.000 2.359 248 F HA 0.315 4.842 4.527 -0.001 0.000 0.369 248 F C 0.318 175.935 175.800 -0.305 0.000 1.084 248 F CA -1.148 56.205 58.000 -1.079 0.000 1.096 248 F CB 0.954 38.600 39.000 -2.256 0.000 1.335 248 F HN 0.402 nan 8.300 nan 0.000 0.457 249 D N 3.176 123.725 120.400 0.249 0.000 2.193 249 D HA 0.260 4.899 4.640 -0.000 0.000 0.244 249 D C 1.134 177.745 176.300 0.518 0.000 1.064 249 D CA -0.287 53.926 54.000 0.355 0.000 0.845 249 D CB 1.554 42.455 40.800 0.168 0.000 1.148 249 D HN 0.446 nan 8.370 nan 0.000 0.464 250 L N 2.346 123.784 121.223 0.358 0.000 2.129 250 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 250 L C 2.170 179.001 176.870 -0.067 0.000 1.087 250 L CA 0.867 55.730 54.840 0.038 0.000 0.757 250 L CB -0.386 41.682 42.059 0.015 0.000 0.896 250 L HN 0.358 nan 8.230 nan 0.000 0.434 251 S N -0.658 115.062 115.700 0.033 0.000 2.440 251 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 251 S C 1.096 175.698 174.600 0.003 0.000 1.010 251 S CA 1.044 59.246 58.200 0.003 0.000 0.972 251 S CB -0.224 62.994 63.200 0.029 0.000 0.774 251 S HN 0.456 nan 8.310 nan 0.000 0.501 252 D N 0.643 121.083 120.400 0.067 0.000 2.342 252 D HA 0.243 4.883 4.640 -0.000 0.000 0.221 252 D C 0.059 176.377 176.300 0.031 0.000 1.101 252 D CA 0.069 54.135 54.000 0.109 0.000 0.837 252 D CB 0.170 41.107 40.800 0.228 0.000 0.938 252 D HN 0.370 nan 8.370 nan 0.000 0.508 253 I N 1.486 121.902 120.570 -0.257 0.000 2.395 253 I HA 0.066 4.235 4.170 -0.000 0.000 0.289 253 I C 0.646 176.680 176.117 -0.138 0.000 1.023 253 I CA -0.054 61.023 61.300 -0.372 0.000 1.350 253 I CB 1.249 38.758 38.000 -0.818 0.000 1.409 253 I HN -0.162 nan 8.210 nan 0.000 0.507 254 T N 1.293 115.857 114.554 0.016 0.000 2.856 254 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 254 T C -0.366 174.473 174.700 0.233 0.000 1.008 254 T CA -0.493 61.651 62.100 0.073 0.000 0.997 254 T CB 1.724 70.641 68.868 0.082 0.000 0.992 254 T HN 0.795 nan 8.240 nan 0.000 0.454 255 H N 0.374 119.448 119.070 0.006 0.000 1.485 255 H HA -0.057 4.499 4.556 -0.001 0.000 0.091 255 H C -0.567 174.696 175.328 -0.107 0.000 1.040 255 H CA 0.866 56.908 56.048 -0.011 0.000 1.890 255 H CB -0.917 28.885 29.762 0.066 0.000 2.252 255 H HN 1.532 nan 8.280 nan 0.000 0.956 256 I N -5.068 115.489 120.570 -0.022 0.000 2.741 256 I HA 0.222 4.392 4.170 -0.000 0.000 0.265 256 I C -2.993 173.054 176.117 -0.117 0.000 1.463 256 I CA -1.284 59.907 61.300 -0.181 0.000 1.418 256 I CB -0.307 37.603 38.000 -0.150 0.000 1.755 256 I HN 0.308 nan 8.210 nan 0.000 0.380 257 P HA 0.259 nan 4.420 nan 0.000 0.268 257 P C 1.123 178.392 177.300 -0.052 0.000 1.208 257 P CA 0.130 63.201 63.100 -0.048 0.000 0.777 257 P CB 0.902 32.568 31.700 -0.056 0.000 0.875 258 S N -0.039 115.653 115.700 -0.013 0.000 2.368 258 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 258 S C 0.649 175.231 174.600 -0.030 0.000 1.030 258 S CA 1.098 59.287 58.200 -0.018 0.000 0.999 258 S CB -0.556 62.646 63.200 0.004 0.000 0.844 258 S HN 0.445 nan 8.310 nan 0.000 0.459 259 D N 1.557 121.941 120.400 -0.027 0.000 2.741 259 D HA 0.280 4.919 4.640 -0.000 0.000 0.233 259 D C 0.657 176.906 176.300 -0.085 0.000 1.160 259 D CA -0.167 53.802 54.000 -0.051 0.000 1.003 259 D CB 0.864 41.645 40.800 -0.033 0.000 1.064 259 D HN 0.168 nan 8.370 nan 0.000 0.503 260 L N 1.495 122.663 121.223 -0.091 0.000 2.275 260 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 260 L C 2.207 179.015 176.870 -0.104 0.000 1.119 260 L CA 1.066 55.841 54.840 -0.108 0.000 0.790 260 L CB -0.312 41.683 42.059 -0.107 0.000 0.919 260 L HN 0.225 nan 8.230 nan 0.000 0.443 261 A N -0.610 122.138 122.820 -0.120 0.000 2.042 261 A HA -0.229 4.090 4.320 -0.000 0.000 0.222 261 A C 2.165 179.632 177.584 -0.195 0.000 1.167 261 A CA 1.492 53.436 52.037 -0.155 0.000 0.649 261 A CB -0.529 18.357 19.000 -0.189 0.000 0.809 261 A HN 0.442 nan 8.150 nan 0.000 0.457 262 R N -0.653 119.733 120.500 -0.190 0.000 2.307 262 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 262 R C 0.797 177.015 176.300 -0.137 0.000 1.000 262 R CA 0.519 56.496 56.100 -0.204 0.000 1.023 262 R CB -0.341 29.854 30.300 -0.175 0.000 0.908 262 R HN 0.578 nan 8.270 nan 0.000 0.473 263 L N 0.451 121.641 121.223 -0.056 0.000 2.857 263 L HA 0.260 4.600 4.340 -0.000 0.000 0.249 263 L C -0.146 176.791 176.870 0.111 0.000 1.172 263 L CA -0.127 54.773 54.840 0.100 0.000 0.980 263 L CB 0.858 42.996 42.059 0.132 0.000 1.299 263 L HN -0.245 nan 8.230 nan 0.000 0.535 264 V N 2.255 122.142 119.914 -0.044 0.000 2.384 264 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 264 V C -2.005 173.947 176.094 -0.236 0.000 1.020 264 V CA -1.543 60.704 62.300 -0.089 0.000 0.850 264 V CB 1.833 33.612 31.823 -0.075 0.000 0.987 264 V HN -0.013 nan 8.190 nan 0.000 0.436 265 P HA 0.170 nan 4.420 nan 0.000 0.274 265 P C -0.051 177.079 177.300 -0.283 0.000 1.237 265 P CA -0.102 62.713 63.100 -0.475 0.000 0.793 265 P CB 0.907 32.163 31.700 -0.740 0.000 0.977 266 S N 0.405 115.985 115.700 -0.201 0.000 2.593 266 S HA 0.267 4.737 4.470 -0.000 0.000 0.269 266 S C 1.622 176.188 174.600 -0.056 0.000 1.334 266 S CA 0.021 58.153 58.200 -0.113 0.000 1.015 266 S CB 0.239 63.385 63.200 -0.089 0.000 0.912 266 S HN 0.562 nan 8.310 nan 0.000 0.541 267 A N 2.497 125.290 122.820 -0.046 0.000 1.917 267 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 267 A C 2.243 179.830 177.584 0.006 0.000 1.182 267 A CA 1.986 54.012 52.037 -0.019 0.000 0.633 267 A CB -1.920 17.068 19.000 -0.020 0.000 0.819 267 A HN 1.199 nan 8.150 nan 0.000 0.448 268 G N -1.429 107.375 108.800 0.006 0.000 2.446 268 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 268 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 268 G C 1.491 176.419 174.900 0.047 0.000 1.168 268 G CA 1.191 46.303 45.100 0.019 0.000 0.771 268 G HN 0.505 nan 8.290 nan 0.000 0.551 269 F N 1.246 121.150 119.950 -0.077 0.000 2.171 269 F HA -0.028 4.498 4.527 -0.000 0.000 0.300 269 F C 2.973 178.757 175.800 -0.026 0.000 1.090 269 F CA 1.762 59.718 58.000 -0.073 0.000 1.293 269 F CB -0.107 38.798 39.000 -0.158 0.000 1.013 269 F HN 0.171 nan 8.300 nan 0.000 0.486 270 Q N -0.160 119.711 119.800 0.118 0.000 2.297 270 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 270 Q C 2.304 178.367 176.000 0.104 0.000 0.981 270 Q CA 1.011 56.885 55.803 0.119 0.000 0.876 270 Q CB -0.401 28.371 28.738 0.057 0.000 0.921 270 Q HN 0.535 nan 8.270 nan 0.000 0.446 271 A N 0.429 123.268 122.820 0.032 0.000 2.125 271 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 271 A C 0.931 178.522 177.584 0.011 0.000 1.156 271 A CA 1.166 53.216 52.037 0.022 0.000 0.671 271 A CB -0.040 18.960 19.000 -0.000 0.000 0.794 271 A HN 0.311 nan 8.150 nan 0.000 0.459 272 A N -1.527 121.282 122.820 -0.019 0.000 2.515 272 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 272 A C 0.105 177.720 177.584 0.052 0.000 1.094 272 A CA -0.332 51.695 52.037 -0.017 0.000 0.718 272 A CB 0.588 19.546 19.000 -0.070 0.000 1.307 272 A HN 0.173 nan 8.150 nan 0.000 0.408 273 S N 0.126 115.851 115.700 0.042 0.000 2.563 273 S HA 0.477 4.947 4.470 -0.000 0.000 0.284 273 S C -0.470 174.208 174.600 0.131 0.000 1.331 273 S CA 0.589 58.817 58.200 0.047 0.000 1.047 273 S CB -0.373 62.799 63.200 -0.047 0.000 0.859 273 S HN 0.910 nan 8.310 nan 0.000 0.514 274 F N 0.220 120.246 119.950 0.127 0.000 2.576 274 F HA 0.734 5.260 4.527 -0.001 0.000 0.313 274 F C -3.086 172.846 175.800 0.220 0.000 1.078 274 F CA -3.330 54.745 58.000 0.125 0.000 0.921 274 F CB 0.686 39.713 39.000 0.045 0.000 1.232 274 F HN 0.233 nan 8.300 nan 0.000 0.459 275 P HA 0.327 nan 4.420 nan 0.000 0.275 275 P C -1.052 176.210 177.300 -0.063 0.000 1.227 275 P CA -0.311 62.693 63.100 -0.161 0.000 0.781 275 P CB 1.919 33.569 31.700 -0.083 0.000 0.906 276 V N 2.924 122.695 119.914 -0.239 0.000 2.623 276 V HA 0.235 4.355 4.120 -0.000 0.000 0.304 276 V C -0.487 175.534 176.094 -0.122 0.000 1.054 276 V CA -0.578 61.661 62.300 -0.102 0.000 0.882 276 V CB 2.035 33.797 31.823 -0.102 0.000 1.002 276 V HN 0.404 nan 8.190 nan 0.000 0.424 277 D N 3.190 123.553 120.400 -0.062 0.000 2.277 277 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 277 D C -0.430 175.833 176.300 -0.061 0.000 1.134 277 D CA 0.151 54.118 54.000 -0.055 0.000 0.863 277 D CB 2.007 42.787 40.800 -0.035 0.000 1.143 277 D HN 0.248 nan 8.370 nan 0.000 0.458 278 V N 1.679 121.560 119.914 -0.055 0.000 2.735 278 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 278 V C -0.077 175.996 176.094 -0.034 0.000 1.061 278 V CA -0.617 61.620 62.300 -0.105 0.000 0.913 278 V CB 1.974 33.633 31.823 -0.274 0.000 1.005 278 V HN 0.718 nan 8.190 nan 0.000 0.428 279 S N 3.801 119.488 115.700 -0.022 0.000 2.579 279 S HA 0.966 5.436 4.470 -0.000 0.000 0.272 279 S C -1.157 173.489 174.600 0.076 0.000 1.141 279 S CA -0.674 57.478 58.200 -0.080 0.000 0.843 279 S CB 2.423 65.541 63.200 -0.136 0.000 1.122 279 S HN 1.327 nan 8.310 nan 0.000 0.468 280 F N -1.705 118.262 119.950 0.029 0.000 2.807 280 F HA 0.784 5.310 4.527 -0.001 0.000 0.316 280 F C -0.789 175.070 175.800 0.099 0.000 1.162 280 F CA -0.541 57.496 58.000 0.063 0.000 0.910 280 F CB 0.947 40.009 39.000 0.103 0.000 1.314 280 F HN 0.776 nan 8.300 nan 0.000 0.454 281 T N -0.189 114.543 114.554 0.297 0.000 2.824 281 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 281 T C -0.950 173.978 174.700 0.380 0.000 0.995 281 T CA -0.730 61.488 62.100 0.197 0.000 1.009 281 T CB 1.973 70.903 68.868 0.104 0.000 0.955 281 T HN 1.081 nan 8.240 nan 0.000 0.452 282 R N 2.270 122.983 120.500 0.356 0.000 2.533 282 R HA 0.295 4.635 4.340 -0.000 0.000 0.288 282 R C -1.114 175.323 176.300 0.227 0.000 1.039 282 R CA -0.391 55.915 56.100 0.343 0.000 0.909 282 R CB 0.884 31.471 30.300 0.478 0.000 1.195 282 R HN 0.830 nan 8.270 nan 0.000 0.438 283 D N 3.384 123.874 120.400 0.150 0.000 2.704 283 D HA -0.183 4.457 4.640 -0.000 0.000 0.232 283 D C -0.340 176.005 176.300 0.074 0.000 1.183 283 D CA 1.752 55.812 54.000 0.100 0.000 0.647 283 D CB -0.977 39.883 40.800 0.099 0.000 1.013 283 D HN 0.810 nan 8.370 nan 0.000 0.415 284 S N -3.691 112.046 115.700 0.062 0.000 3.127 284 S HA -0.235 4.235 4.470 -0.000 0.000 0.281 284 S C 0.545 175.138 174.600 -0.012 0.000 1.293 284 S CA 1.150 59.365 58.200 0.025 0.000 1.156 284 S CB -1.222 61.988 63.200 0.016 0.000 1.389 284 S HN 1.058 nan 8.310 nan 0.000 0.672 285 A N 0.721 123.528 122.820 -0.020 0.000 2.340 285 A HA 0.714 5.034 4.320 -0.000 0.000 0.331 285 A C 0.245 177.677 177.584 -0.253 0.000 1.140 285 A CA -0.319 51.626 52.037 -0.155 0.000 0.801 285 A CB 0.935 19.809 19.000 -0.209 0.000 1.234 285 A HN 0.219 nan 8.150 nan 0.000 0.469 286 T N 2.969 117.316 114.554 -0.345 0.000 2.817 286 T HA 0.447 4.796 4.350 -0.000 0.000 0.293 286 T C -0.442 173.834 174.700 -0.708 0.000 0.964 286 T CA 0.103 61.964 62.100 -0.398 0.000 1.085 286 T CB 0.018 68.724 68.868 -0.270 0.000 0.921 286 T HN 0.570 nan 8.240 nan 0.000 0.502 287 H N 0.913 119.619 119.070 -0.607 0.000 2.495 287 H HA 0.686 5.242 4.556 -0.000 0.000 0.348 287 H C -0.516 174.279 175.328 -0.889 0.000 1.113 287 H CA -0.787 54.796 56.048 -0.774 0.000 1.195 287 H CB 1.909 31.210 29.762 -0.767 0.000 1.521 287 H HN 0.741 nan 8.280 nan 0.000 0.509 288 A N 3.173 125.493 122.820 -0.833 0.000 2.488 288 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 288 A C -1.962 175.198 177.584 -0.707 0.000 1.044 288 A CA -0.604 51.086 52.037 -0.578 0.000 0.693 288 A CB 1.357 20.161 19.000 -0.328 0.000 1.272 288 A HN 0.574 nan 8.150 nan 0.000 0.402 289 Y N 0.022 120.299 120.300 -0.037 0.000 2.504 289 Y HA 0.519 5.068 4.550 -0.000 0.000 0.344 289 Y C 0.001 175.876 175.900 -0.042 0.000 1.023 289 Y CA -0.817 57.284 58.100 0.001 0.000 1.020 289 Y CB 2.236 40.742 38.460 0.076 0.000 1.282 289 Y HN 0.698 nan 8.280 nan 0.000 0.454 290 Q N 2.399 122.267 119.800 0.112 0.000 2.324 290 Q HA 0.640 4.980 4.340 -0.000 0.000 0.257 290 Q C -0.836 175.107 176.000 -0.095 0.000 1.080 290 Q CA -0.049 55.731 55.803 -0.038 0.000 0.907 290 Q CB 0.375 29.098 28.738 -0.025 0.000 1.274 290 Q HN 0.740 nan 8.270 nan 0.000 0.434 291 A N 4.066 126.772 122.820 -0.190 0.000 2.452 291 A HA 0.819 5.139 4.320 -0.000 0.000 0.285 291 A C -1.337 175.889 177.584 -0.597 0.000 1.209 291 A CA -0.475 51.463 52.037 -0.165 0.000 0.940 291 A CB 0.789 19.820 19.000 0.052 0.000 1.440 291 A HN 0.706 nan 8.150 nan 0.000 0.480 292 Y N -1.997 118.279 120.300 -0.039 0.000 2.524 292 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 292 Y C 0.669 176.393 175.900 -0.293 0.000 1.005 292 Y CA -0.178 57.817 58.100 -0.175 0.000 1.025 292 Y CB 2.433 40.812 38.460 -0.134 0.000 1.275 292 Y HN 0.920 nan 8.280 nan 0.000 0.460 293 G N 0.318 108.763 108.800 -0.592 0.000 2.537 293 G HA2 0.646 4.606 3.960 -0.000 0.000 0.308 293 G HA3 0.646 4.606 3.960 -0.000 0.000 0.308 293 G C -1.927 172.537 174.900 -0.728 0.000 1.237 293 G CA -0.981 43.666 45.100 -0.755 0.000 0.968 293 G HN 0.587 nan 8.290 nan 0.000 0.481 294 V N 0.227 120.041 119.914 -0.167 0.000 2.851 294 V HA 0.505 4.625 4.120 -0.000 0.000 0.307 294 V C -1.680 174.596 176.094 0.303 0.000 1.129 294 V CA -1.012 61.383 62.300 0.157 0.000 0.932 294 V CB 1.619 33.501 31.823 0.097 0.000 1.024 294 V HN 0.684 nan 8.190 nan 0.000 0.426 295 Y N 4.414 125.003 120.300 0.481 0.000 2.436 295 Y HA 0.228 4.777 4.550 -0.001 0.000 0.336 295 Y C 1.723 177.775 175.900 0.253 0.000 1.049 295 Y CA 0.969 59.312 58.100 0.404 0.000 1.294 295 Y CB 1.821 40.492 38.460 0.353 0.000 1.179 295 Y HN 0.829 nan 8.280 nan 0.000 0.520 296 S N 0.266 116.160 115.700 0.323 0.000 2.478 296 S HA 0.101 4.571 4.470 -0.000 0.000 0.222 296 S C 0.537 175.266 174.600 0.215 0.000 1.008 296 S CA 0.416 58.745 58.200 0.214 0.000 0.928 296 S CB -0.081 63.205 63.200 0.143 0.000 0.781 296 S HN 0.578 nan 8.310 nan 0.000 0.518 297 S N 0.430 116.302 115.700 0.287 0.000 2.672 297 S HA 0.494 4.963 4.470 -0.000 0.000 0.271 297 S C 0.680 175.459 174.600 0.299 0.000 1.171 297 S CA -0.028 58.310 58.200 0.230 0.000 0.817 297 S CB 0.797 64.097 63.200 0.166 0.000 1.150 297 S HN 0.404 nan 8.310 nan 0.000 0.478 298 S N 0.284 116.092 115.700 0.180 0.000 2.474 298 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 298 S C 1.297 176.025 174.600 0.212 0.000 0.997 298 S CA 0.503 58.772 58.200 0.114 0.000 0.949 298 S CB -0.552 62.669 63.200 0.035 0.000 0.766 298 S HN 0.684 nan 8.310 nan 0.000 0.517 299 R N 0.066 120.727 120.500 0.270 0.000 2.334 299 R HA 0.357 4.697 4.340 -0.000 0.000 0.212 299 R C -0.783 175.777 176.300 0.434 0.000 0.897 299 R CA 0.117 56.399 56.100 0.302 0.000 1.056 299 R CB 0.802 31.213 30.300 0.184 0.000 1.046 299 R HN 0.293 nan 8.270 nan 0.000 0.513 300 V N 1.768 121.982 119.914 0.501 0.000 2.612 300 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 300 V C -0.848 175.447 176.094 0.334 0.000 1.059 300 V CA -1.061 61.452 62.300 0.355 0.000 0.886 300 V CB 1.509 33.455 31.823 0.205 0.000 1.007 300 V HN 0.114 nan 8.190 nan 0.000 0.426 301 F N 1.388 121.331 119.950 -0.012 0.000 2.593 301 F HA 0.969 5.496 4.527 -0.001 0.000 0.320 301 F C -0.270 175.521 175.800 -0.014 0.000 1.060 301 F CA -0.726 57.139 58.000 -0.225 0.000 0.940 301 F CB 2.166 40.727 39.000 -0.733 0.000 1.268 301 F HN 0.306 nan 8.300 nan 0.000 0.475 302 T N 3.504 118.144 114.554 0.144 0.000 2.881 302 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 302 T C -0.517 174.273 174.700 0.149 0.000 1.000 302 T CA -0.582 61.558 62.100 0.066 0.000 0.978 302 T CB 1.468 70.344 68.868 0.012 0.000 0.997 302 T HN 0.783 nan 8.240 nan 0.000 0.443 303 I N -0.071 120.614 120.570 0.192 0.000 2.525 303 I HA 0.809 4.979 4.170 -0.000 0.000 0.301 303 I C -0.587 175.619 176.117 0.148 0.000 0.992 303 I CA -0.585 60.828 61.300 0.189 0.000 1.162 303 I CB 1.960 40.130 38.000 0.285 0.000 1.332 303 I HN 0.369 nan 8.210 nan 0.000 0.458 304 T N 6.291 120.918 114.554 0.122 0.000 2.812 304 T HA 0.707 5.057 4.350 -0.000 0.000 0.282 304 T C -0.804 173.963 174.700 0.113 0.000 0.990 304 T CA -0.311 61.794 62.100 0.008 0.000 0.960 304 T CB 0.953 69.813 68.868 -0.013 0.000 0.948 304 T HN 0.569 nan 8.240 nan 0.000 0.438 305 F N 1.352 121.252 119.950 -0.082 0.000 2.631 305 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 305 F C -3.332 172.333 175.800 -0.225 0.000 1.097 305 F CA -3.187 54.728 58.000 -0.141 0.000 0.952 305 F CB 0.462 39.439 39.000 -0.038 0.000 1.307 305 F HN 0.216 nan 8.300 nan 0.000 0.450 306 P HA 0.219 nan 4.420 nan 0.000 0.274 306 P C 0.446 177.745 177.300 -0.003 0.000 1.231 306 P CA -0.173 62.753 63.100 -0.290 0.000 0.790 306 P CB 1.081 32.471 31.700 -0.516 0.000 0.951 307 T N -2.718 111.826 114.554 -0.016 0.000 3.086 307 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 307 T C 1.255 176.071 174.700 0.192 0.000 1.074 307 T CA 0.387 62.504 62.100 0.028 0.000 0.988 307 T CB -0.856 67.929 68.868 -0.139 0.000 0.988 307 T HN 0.670 nan 8.240 nan 0.000 0.530 308 G N -0.007 108.849 108.800 0.093 0.000 2.143 308 G HA2 0.222 4.181 3.960 -0.000 0.000 0.248 308 G HA3 0.222 4.181 3.960 -0.000 0.000 0.248 308 G C 0.453 175.281 174.900 -0.121 0.000 0.991 308 G CA -0.245 44.704 45.100 -0.252 0.000 0.689 308 G HN 1.461 nan 8.290 nan 0.000 0.522 309 G N -1.715 107.071 108.800 -0.023 0.000 2.335 309 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 309 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 309 G C -2.026 172.869 174.900 -0.009 0.000 1.261 309 G CA 0.313 45.416 45.100 0.004 0.000 0.871 309 G HN 0.340 nan 8.290 nan 0.000 0.491 310 D N -0.989 119.408 120.400 -0.004 0.000 2.531 310 D HA 0.645 5.285 4.640 -0.000 0.000 0.244 310 D C 0.691 176.982 176.300 -0.016 0.000 1.090 310 D CA 1.036 55.026 54.000 -0.016 0.000 0.989 310 D CB 2.154 42.947 40.800 -0.011 0.000 1.433 310 D HN 1.625 nan 8.370 nan 0.000 0.492 311 G N 0.065 108.850 108.800 -0.024 0.000 2.698 311 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.233 311 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.233 311 G C -0.290 174.593 174.900 -0.027 0.000 1.352 311 G CA -0.294 44.792 45.100 -0.022 0.000 0.879 311 G HN 0.467 nan 8.290 nan 0.000 0.567 312 T N 1.122 115.663 114.554 -0.023 0.000 2.851 312 T HA 0.661 5.011 4.350 -0.000 0.000 0.298 312 T C 0.700 175.391 174.700 -0.015 0.000 0.977 312 T CA 1.299 63.384 62.100 -0.025 0.000 1.126 312 T CB 0.958 69.813 68.868 -0.022 0.000 0.916 312 T HN 2.006 nan 8.240 nan 0.000 0.529 313 A N 3.842 126.650 122.820 -0.019 0.000 2.599 313 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 313 A C -1.416 176.163 177.584 -0.010 0.000 1.101 313 A CA -1.175 50.860 52.037 -0.003 0.000 0.674 313 A CB 1.298 20.304 19.000 0.010 0.000 1.277 313 A HN 0.727 nan 8.150 nan 0.000 0.419 314 N N 0.329 119.036 118.700 0.012 0.000 2.442 314 N HA 0.582 5.322 4.740 -0.000 0.000 0.274 314 N C -0.535 174.997 175.510 0.037 0.000 1.002 314 N CA -0.393 52.663 53.050 0.009 0.000 0.910 314 N CB 1.802 40.298 38.487 0.016 0.000 1.244 314 N HN 0.771 nan 8.380 nan 0.000 0.492 315 I N -1.288 119.288 120.570 0.009 0.000 2.566 315 I HA 0.659 4.828 4.170 -0.000 0.000 0.303 315 I C -0.287 175.881 176.117 0.085 0.000 0.983 315 I CA -0.674 60.663 61.300 0.062 0.000 1.235 315 I CB 1.470 39.380 38.000 -0.149 0.000 1.386 315 I HN 0.285 nan 8.210 nan 0.000 0.494 316 R N 1.998 122.597 120.500 0.164 0.000 2.831 316 R HA 0.480 4.820 4.340 -0.000 0.000 0.266 316 R C -0.218 176.179 176.300 0.163 0.000 1.051 316 R CA -0.931 55.245 56.100 0.127 0.000 0.943 316 R CB 1.814 32.174 30.300 0.099 0.000 1.228 316 R HN 0.812 nan 8.270 nan 0.000 0.467 317 S N 0.387 116.154 115.700 0.112 0.000 3.614 317 S HA -0.165 4.305 4.470 -0.000 0.000 0.360 317 S C -0.245 174.433 174.600 0.129 0.000 1.023 317 S CA 0.440 58.699 58.200 0.099 0.000 1.114 317 S CB -1.258 61.989 63.200 0.079 0.000 0.907 317 S HN 0.421 nan 8.310 nan 0.000 0.470 318 L N 2.833 124.139 121.223 0.138 0.000 2.361 318 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 318 L C 0.652 177.568 176.870 0.076 0.000 1.113 318 L CA 0.751 55.677 54.840 0.143 0.000 0.849 318 L CB 0.653 42.775 42.059 0.106 0.000 1.155 318 L HN 0.361 nan 8.230 nan 0.000 0.452 319 T N 2.451 117.033 114.554 0.048 0.000 2.885 319 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 319 T C -0.625 174.062 174.700 -0.022 0.000 1.019 319 T CA -0.797 61.312 62.100 0.015 0.000 1.010 319 T CB 1.651 70.522 68.868 0.004 0.000 1.022 319 T HN 0.373 nan 8.240 nan 0.000 0.466 320 V N 2.953 122.855 119.914 -0.020 0.000 2.525 320 V HA 0.583 4.703 4.120 -0.000 0.000 0.299 320 V C -0.396 175.693 176.094 -0.009 0.000 1.034 320 V CA -0.895 61.377 62.300 -0.047 0.000 0.863 320 V CB 1.721 33.489 31.823 -0.092 0.000 0.999 320 V HN 0.909 nan 8.190 nan 0.000 0.423 321 R N 2.402 122.904 120.500 0.003 0.000 2.513 321 R HA 0.836 5.176 4.340 -0.000 0.000 0.301 321 R C -0.596 175.746 176.300 0.069 0.000 0.968 321 R CA -0.424 55.703 56.100 0.045 0.000 0.872 321 R CB 2.347 32.663 30.300 0.028 0.000 1.177 321 R HN 0.741 nan 8.270 nan 0.000 0.444 322 T N 0.310 114.941 114.554 0.127 0.000 2.693 322 T HA 0.712 5.062 4.350 -0.000 0.000 0.304 322 T C -1.409 173.364 174.700 0.121 0.000 1.471 322 T CA -0.456 61.739 62.100 0.158 0.000 0.993 322 T CB 1.890 70.900 68.868 0.238 0.000 1.554 322 T HN 0.742 nan 8.240 nan 0.000 0.496 323 G N 0.627 109.465 108.800 0.064 0.000 2.692 323 G HA2 0.727 4.687 3.960 -0.000 0.000 0.291 323 G HA3 0.727 4.687 3.960 -0.000 0.000 0.291 323 G C -1.432 173.279 174.900 -0.315 0.000 1.423 323 G CA -0.554 44.467 45.100 -0.132 0.000 0.843 323 G HN 1.090 nan 8.290 nan 0.000 0.486 324 I N -1.818 118.381 120.570 -0.619 0.000 2.934 324 I HA 0.665 4.835 4.170 -0.000 0.000 0.306 324 I C -1.629 173.863 176.117 -1.042 0.000 1.110 324 I CA -1.177 59.374 61.300 -1.247 0.000 1.019 324 I CB 2.849 40.216 38.000 -1.055 0.000 1.227 324 I HN 0.171 nan 8.210 nan 0.000 0.434 325 D N 3.633 123.212 120.400 -1.369 0.000 2.198 325 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 325 D C 0.130 176.106 176.300 -0.541 0.000 1.079 325 D CA 0.078 53.699 54.000 -0.632 0.000 0.854 325 D CB 2.192 42.831 40.800 -0.268 0.000 1.148 325 D HN 0.796 nan 8.370 nan 0.000 0.456 326 T N 0.000 114.323 114.554 -0.386 0.000 3.816 326 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 326 T CA 0.000 61.907 62.100 -0.322 0.000 1.349 326 T CB 0.000 68.676 68.868 -0.320 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658