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 3f79_1_D DATA FIRST_RESID 149 DATA SEQUENCE LNLLQEDQNA GRQVQXNXLP VTPWSIEGLE FSHRIIPSLY LSGDFVDYFR DATA SEQUENCE VXXRRVAFYL ADVSGHGASS AFVTVLLKFX TTRLLYESRR XXXXXEFKPS DATA SEQUENCE EVLAHINRGL INTKLGKHVT XLGGVIDLEK NSLTYSIGGH LPLPVLFVEG DATA SEQUENCE QAGYLEGRXX XVGLFDDATY DDRVXELPPS FSLSLFSDGI LDVXXXATLK DATA SEQUENCE EKEASLPEQV AAAGGTLDGL RQVFGXXNLA EXPDDIALLV LSRNL 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 149 L HA 0.000 nan 4.340 nan 0.000 0.249 149 L C 0.000 176.873 176.870 0.005 0.000 1.165 149 L CA 0.000 54.843 54.840 0.004 0.000 0.813 149 L CB 0.000 42.061 42.059 0.004 0.000 0.961 150 N N 0.438 119.141 118.700 0.005 0.000 2.331 150 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 150 N C 1.562 177.075 175.510 0.005 0.000 1.019 150 N CA 1.170 54.223 53.050 0.005 0.000 0.881 150 N CB 0.161 38.651 38.487 0.004 0.000 0.972 150 N HN 0.300 nan 8.380 nan 0.000 0.435 151 L N 0.219 121.445 121.223 0.005 0.000 2.179 151 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 151 L C 1.944 178.819 176.870 0.007 0.000 1.096 151 L CA 0.913 55.757 54.840 0.006 0.000 0.779 151 L CB -0.676 41.386 42.059 0.005 0.000 0.922 151 L HN 0.123 nan 8.230 nan 0.000 0.443 152 L N -0.738 120.488 121.223 0.006 0.000 2.109 152 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 152 L C 2.482 179.356 176.870 0.006 0.000 1.086 152 L CA 1.702 56.546 54.840 0.007 0.000 0.760 152 L CB -0.699 41.363 42.059 0.005 0.000 0.910 152 L HN 0.462 nan 8.230 nan 0.000 0.437 153 Q N -0.661 119.143 119.800 0.006 0.000 2.119 153 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 153 Q C 2.074 178.079 176.000 0.008 0.000 0.972 153 Q CA 1.918 57.725 55.803 0.007 0.000 0.847 153 Q CB 0.053 28.795 28.738 0.006 0.000 0.903 153 Q HN 0.677 nan 8.270 nan 0.000 0.433 154 E N 0.757 120.962 120.200 0.008 0.000 2.150 154 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 154 E C 1.420 178.027 176.600 0.011 0.000 0.985 154 E CA 1.452 57.857 56.400 0.009 0.000 0.814 154 E CB -0.684 29.021 29.700 0.008 0.000 0.752 154 E HN 0.527 nan 8.360 nan 0.000 0.466 155 D N -0.306 120.101 120.400 0.011 0.000 2.123 155 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 155 D C 2.103 178.412 176.300 0.015 0.000 0.976 155 D CA 1.106 55.115 54.000 0.015 0.000 0.831 155 D CB -0.042 40.768 40.800 0.016 0.000 0.974 155 D HN 0.341 nan 8.370 nan 0.000 0.469 156 Q N -0.185 119.621 119.800 0.009 0.000 2.230 156 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 156 Q C 1.702 177.706 176.000 0.007 0.000 0.963 156 Q CA 0.702 56.507 55.803 0.003 0.000 0.866 156 Q CB -0.219 28.518 28.738 -0.002 0.000 0.931 156 Q HN 0.278 nan 8.270 nan 0.000 0.452 157 N N 0.769 119.475 118.700 0.010 0.000 2.331 157 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 157 N C 1.446 176.965 175.510 0.016 0.000 1.019 157 N CA 1.034 54.092 53.050 0.013 0.000 0.881 157 N CB -0.002 38.492 38.487 0.012 0.000 0.972 157 N HN 0.186 nan 8.380 nan 0.000 0.435 158 A N -0.477 122.353 122.820 0.017 0.000 1.972 158 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 158 A C 2.166 179.765 177.584 0.025 0.000 1.169 158 A CA 1.613 53.662 52.037 0.020 0.000 0.635 158 A CB -1.017 17.995 19.000 0.021 0.000 0.810 158 A HN 0.388 nan 8.150 nan 0.000 0.446 159 G N -1.052 107.762 108.800 0.024 0.000 2.494 159 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 159 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 159 G C 1.657 176.571 174.900 0.023 0.000 1.140 159 G CA 0.695 45.811 45.100 0.026 0.000 0.801 159 G HN 0.528 nan 8.290 nan 0.000 0.536 160 R N -0.140 120.372 120.500 0.020 0.000 2.093 160 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 160 R C 2.705 179.026 176.300 0.035 0.000 1.101 160 R CA 1.651 57.767 56.100 0.027 0.000 0.979 160 R CB -0.249 30.064 30.300 0.022 0.000 0.877 160 R HN 0.396 nan 8.270 nan 0.000 0.441 161 Q N 0.294 120.112 119.800 0.030 0.000 2.451 161 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 161 Q C 1.739 177.760 176.000 0.034 0.000 0.947 161 Q CA 1.065 56.886 55.803 0.031 0.000 0.937 161 Q CB -0.184 28.568 28.738 0.024 0.000 1.025 161 Q HN 0.294 nan 8.270 nan 0.000 0.511 162 V N -0.310 119.627 119.914 0.037 0.000 2.878 162 V HA 0.001 4.121 4.120 -0.000 0.000 0.250 162 V C 1.078 177.205 176.094 0.056 0.000 1.075 162 V CA 0.717 63.041 62.300 0.040 0.000 1.096 162 V CB 0.271 32.115 31.823 0.036 0.000 0.724 162 V HN 0.742 nan 8.190 nan 0.000 0.467 168 P HA 0.282 nan 4.420 nan 0.000 0.274 168 P C -0.560 176.712 177.300 -0.047 0.000 1.237 168 P CA -0.553 62.352 63.100 -0.325 0.000 0.793 168 P CB 0.794 31.949 31.700 -0.907 0.000 0.977 169 V N -1.094 118.753 119.914 -0.112 0.000 2.924 169 V HA 0.617 4.737 4.120 -0.000 0.000 0.305 169 V C 0.098 176.231 176.094 0.066 0.000 1.073 169 V CA -0.181 62.112 62.300 -0.011 0.000 1.098 169 V CB 0.521 32.337 31.823 -0.012 0.000 1.000 169 V HN 0.774 nan 8.190 nan 0.000 0.484 170 T N 0.916 115.472 114.554 0.003 0.000 2.912 170 T HA 0.752 5.102 4.350 -0.000 0.000 0.299 170 T C -2.817 171.891 174.700 0.013 0.000 1.052 170 T CA -1.227 60.864 62.100 -0.014 0.000 0.996 170 T CB 1.308 70.015 68.868 -0.267 0.000 1.070 170 T HN 0.785 nan 8.240 nan 0.000 0.465 171 P HA 0.470 nan 4.420 nan 0.000 0.284 171 P C -1.748 175.680 177.300 0.214 0.000 1.253 171 P CA -0.350 62.790 63.100 0.068 0.000 0.800 171 P CB 0.522 32.219 31.700 -0.004 0.000 0.961 172 W N 3.012 124.372 121.300 0.101 0.000 2.362 172 W HA 0.475 5.135 4.660 -0.000 0.000 0.316 172 W C -1.028 175.623 176.519 0.220 0.000 1.024 172 W CA -0.268 57.196 57.345 0.199 0.000 1.270 172 W CB 1.121 30.794 29.460 0.355 0.000 1.273 172 W HN 0.196 nan 8.180 nan 0.000 0.424 173 S N 6.101 121.620 115.700 -0.302 0.000 2.475 173 S HA 0.735 5.205 4.470 -0.000 0.000 0.298 173 S C -0.833 173.421 174.600 -0.577 0.000 1.119 173 S CA -0.603 57.346 58.200 -0.418 0.000 1.085 173 S CB 0.954 63.997 63.200 -0.261 0.000 1.028 173 S HN 0.384 nan 8.310 nan 0.000 0.489 174 I N -0.981 119.292 120.570 -0.495 0.000 2.610 174 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 174 I C -0.147 175.854 176.117 -0.193 0.000 1.163 174 I CA -0.630 60.458 61.300 -0.353 0.000 1.044 174 I CB 1.495 39.237 38.000 -0.430 0.000 1.251 174 I HN 0.499 nan 8.210 nan 0.000 0.424 175 E N 3.783 123.908 120.200 -0.125 0.000 2.586 175 E HA -0.266 4.084 4.350 -0.000 0.000 0.259 175 E C 1.098 177.643 176.600 -0.092 0.000 1.107 175 E CA 1.275 57.631 56.400 -0.073 0.000 0.754 175 E CB -1.815 27.870 29.700 -0.025 0.000 1.335 175 E HN 1.805 nan 8.360 nan 0.000 0.411 176 G N -0.777 107.938 108.800 -0.140 0.000 2.213 176 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.236 176 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.236 176 G C 0.226 174.978 174.900 -0.246 0.000 0.991 176 G CA 0.203 45.209 45.100 -0.156 0.000 0.629 176 G HN 0.238 nan 8.290 nan 0.000 0.517 177 L N 1.200 122.237 121.223 -0.310 0.000 2.272 177 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 177 L C 0.240 176.639 176.870 -0.784 0.000 1.032 177 L CA -0.576 53.945 54.840 -0.532 0.000 0.810 177 L CB 1.718 43.487 42.059 -0.484 0.000 1.205 177 L HN 0.298 nan 8.230 nan 0.000 0.422 178 E N 3.636 123.374 120.200 -0.770 0.000 2.133 178 E HA 0.430 4.780 4.350 -0.000 0.000 0.274 178 E C -1.485 174.662 176.600 -0.754 0.000 0.930 178 E CA -0.655 55.364 56.400 -0.635 0.000 0.770 178 E CB 0.938 30.416 29.700 -0.370 0.000 1.104 178 E HN 0.312 nan 8.360 nan 0.000 0.403 179 F N 2.277 122.067 119.950 -0.267 0.000 2.420 179 F HA 0.452 4.979 4.527 -0.000 0.000 0.342 179 F C 0.024 175.647 175.800 -0.296 0.000 1.113 179 F CA -0.681 57.061 58.000 -0.429 0.000 1.059 179 F CB 1.956 40.448 39.000 -0.848 0.000 1.128 179 F HN 0.198 nan 8.300 nan 0.000 0.475 180 S N 2.226 117.837 115.700 -0.149 0.000 2.614 180 S HA 0.382 4.852 4.470 -0.000 0.000 0.275 180 S C -1.281 173.256 174.600 -0.105 0.000 1.161 180 S CA -0.892 57.226 58.200 -0.137 0.000 0.969 180 S CB 1.152 64.277 63.200 -0.125 0.000 1.059 180 S HN 0.747 nan 8.310 nan 0.000 0.482 181 H N 0.602 119.686 119.070 0.024 0.000 2.747 181 H HA 0.811 5.367 4.556 -0.000 0.000 0.371 181 H C -0.901 174.415 175.328 -0.020 0.000 1.161 181 H CA -1.203 54.839 56.048 -0.011 0.000 1.167 181 H CB 1.607 31.390 29.762 0.036 0.000 1.732 181 H HN 0.447 nan 8.280 nan 0.000 0.544 182 R N 2.634 123.213 120.500 0.130 0.000 2.521 182 R HA 0.354 4.694 4.340 -0.000 0.000 0.295 182 R C -1.712 174.621 176.300 0.056 0.000 1.183 182 R CA -0.486 55.661 56.100 0.078 0.000 0.957 182 R CB -0.229 30.082 30.300 0.017 0.000 1.171 182 R HN 0.714 nan 8.270 nan 0.000 0.494 183 I N 5.866 126.477 120.570 0.069 0.000 2.312 183 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 183 I C 0.075 176.212 176.117 0.033 0.000 1.008 183 I CA -0.581 60.737 61.300 0.030 0.000 1.226 183 I CB 1.316 39.318 38.000 0.003 0.000 1.371 183 I HN 0.456 nan 8.210 nan 0.000 0.468 184 I N 8.228 128.813 120.570 0.026 0.000 2.347 184 I HA 0.308 4.478 4.170 -0.000 0.000 0.283 184 I C -2.258 173.866 176.117 0.013 0.000 1.058 184 I CA -1.839 59.473 61.300 0.021 0.000 1.202 184 I CB 0.666 38.678 38.000 0.019 0.000 1.386 184 I HN 0.251 nan 8.210 nan 0.000 0.475 185 P HA 0.091 nan 4.420 nan 0.000 0.271 185 P C 0.604 177.901 177.300 -0.005 0.000 1.218 185 P CA -0.078 63.030 63.100 0.013 0.000 0.780 185 P CB 0.953 32.667 31.700 0.024 0.000 0.901 186 S N 2.078 117.763 115.700 -0.025 0.000 2.460 186 S HA 0.085 4.555 4.470 -0.000 0.000 0.226 186 S C 0.760 175.358 174.600 -0.003 0.000 1.057 186 S CA 0.466 58.638 58.200 -0.047 0.000 0.948 186 S CB -0.087 63.019 63.200 -0.156 0.000 0.822 186 S HN 0.217 nan 8.310 nan 0.000 0.512 187 L N 1.953 123.199 121.223 0.038 0.000 2.732 187 L HA 0.422 4.762 4.340 -0.000 0.000 0.246 187 L C 1.263 178.156 176.870 0.038 0.000 1.407 187 L CA -0.066 54.807 54.840 0.056 0.000 0.861 187 L CB -1.470 40.654 42.059 0.108 0.000 1.161 187 L HN 0.512 nan 8.230 nan 0.000 0.510 188 Y N -0.219 120.095 120.300 0.024 0.000 2.736 188 Y HA -0.396 4.154 4.550 -0.000 0.000 0.479 188 Y C 0.798 176.708 175.900 0.017 0.000 1.110 188 Y CA 1.431 59.541 58.100 0.017 0.000 2.900 188 Y CB -1.618 36.848 38.460 0.010 0.000 1.048 188 Y HN 0.246 nan 8.280 nan 0.000 0.588 189 L N 3.050 124.277 121.223 0.006 0.000 2.331 189 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 189 L C 0.571 177.453 176.870 0.020 0.000 1.106 189 L CA 0.207 55.041 54.840 -0.009 0.000 0.824 189 L CB 1.636 43.651 42.059 -0.074 0.000 1.142 189 L HN 0.978 nan 8.230 nan 0.000 0.443 190 S N 0.758 116.478 115.700 0.033 0.000 2.532 190 S HA 0.527 4.997 4.470 -0.000 0.000 0.301 190 S C 0.635 175.272 174.600 0.062 0.000 1.083 190 S CA -0.308 57.928 58.200 0.059 0.000 1.025 190 S CB 1.863 65.100 63.200 0.062 0.000 1.056 190 S HN 0.699 nan 8.310 nan 0.000 0.494 191 G N 0.228 109.071 108.800 0.073 0.000 2.880 191 G HA2 0.158 4.118 3.960 -0.000 0.000 0.209 191 G HA3 0.158 4.118 3.960 -0.000 0.000 0.209 191 G C -0.382 174.581 174.900 0.105 0.000 1.157 191 G CA -0.160 44.979 45.100 0.065 0.000 0.779 191 G HN 0.696 nan 8.290 nan 0.000 0.539 192 D N 0.147 120.615 120.400 0.113 0.000 2.316 192 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 192 D C -1.278 175.132 176.300 0.183 0.000 1.171 192 D CA -0.159 53.916 54.000 0.125 0.000 0.856 192 D CB 1.433 42.278 40.800 0.075 0.000 1.090 192 D HN 0.048 nan 8.370 nan 0.000 0.476 193 F N 2.963 122.927 119.950 0.022 0.000 2.539 193 F HA 0.369 4.896 4.527 -0.000 0.000 0.318 193 F C -0.797 174.952 175.800 -0.086 0.000 1.135 193 F CA -0.994 56.997 58.000 -0.015 0.000 0.915 193 F CB 1.346 40.373 39.000 0.046 0.000 1.176 193 F HN 0.110 nan 8.300 nan 0.000 0.440 194 V N 2.307 121.772 119.914 -0.750 0.000 2.513 194 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 194 V C -1.421 174.096 176.094 -0.962 0.000 1.035 194 V CA -0.364 61.517 62.300 -0.698 0.000 0.889 194 V CB 1.575 33.142 31.823 -0.427 0.000 0.988 194 V HN 0.733 nan 8.190 nan 0.000 0.440 195 D N 2.992 122.898 120.400 -0.823 0.000 2.947 195 D HA 0.621 5.261 4.640 -0.000 0.000 0.224 195 D C -1.630 174.559 176.300 -0.185 0.000 1.230 195 D CA -0.188 53.493 54.000 -0.531 0.000 0.871 195 D CB 2.138 42.806 40.800 -0.219 0.000 1.671 195 D HN 0.817 nan 8.370 nan 0.000 0.507 196 Y N 1.032 121.257 120.300 -0.125 0.000 2.401 196 Y HA 0.721 5.271 4.550 -0.000 0.000 0.330 196 Y C -1.503 174.303 175.900 -0.157 0.000 1.071 196 Y CA -1.502 56.467 58.100 -0.218 0.000 1.049 196 Y CB 0.711 39.014 38.460 -0.261 0.000 1.239 196 Y HN 0.174 nan 8.280 nan 0.000 0.437 197 F N -0.715 119.248 119.950 0.022 0.000 2.601 197 F HA 0.984 5.511 4.527 -0.000 0.000 0.309 197 F C -0.094 175.778 175.800 0.120 0.000 1.089 197 F CA -1.800 56.181 58.000 -0.032 0.000 0.940 197 F CB 0.867 39.834 39.000 -0.054 0.000 1.273 197 F HN 0.864 nan 8.300 nan 0.000 0.450 198 R N 0.936 121.647 120.500 0.352 0.000 2.582 198 R HA 0.833 5.172 4.340 -0.000 0.000 0.271 198 R C -1.049 175.423 176.300 0.287 0.000 1.078 198 R CA -0.091 56.206 56.100 0.328 0.000 1.127 198 R CB 0.578 31.107 30.300 0.381 0.000 1.038 198 R HN 0.793 nan 8.270 nan 0.000 0.500 203 R N 1.125 121.673 120.500 0.080 0.000 2.599 203 R HA 0.725 5.065 4.340 -0.000 0.000 0.295 203 R C -1.172 175.198 176.300 0.117 0.000 0.963 203 R CA -0.279 55.874 56.100 0.088 0.000 0.883 203 R CB 1.832 32.170 30.300 0.063 0.000 1.171 203 R HN -0.008 nan 8.270 nan 0.000 0.450 204 V N 1.390 121.389 119.914 0.142 0.000 2.495 204 V HA 0.842 4.961 4.120 -0.000 0.000 0.298 204 V C 0.053 176.218 176.094 0.118 0.000 1.031 204 V CA -0.831 61.562 62.300 0.155 0.000 0.871 204 V CB 1.682 33.664 31.823 0.265 0.000 0.988 204 V HN 1.188 nan 8.190 nan 0.000 0.432 205 A N 5.397 128.178 122.820 -0.065 0.000 2.330 205 A HA 1.006 5.326 4.320 -0.000 0.000 0.327 205 A C -0.941 176.537 177.584 -0.177 0.000 1.155 205 A CA -0.433 51.496 52.037 -0.180 0.000 0.803 205 A CB 1.006 19.801 19.000 -0.342 0.000 1.208 205 A HN 1.111 nan 8.150 nan 0.000 0.477 206 F N 0.311 120.210 119.950 -0.086 0.000 2.645 206 F HA 0.851 5.378 4.527 -0.000 0.000 0.310 206 F C -1.124 174.778 175.800 0.170 0.000 1.102 206 F CA -1.298 56.702 58.000 -0.000 0.000 0.952 206 F CB 1.192 40.219 39.000 0.046 0.000 1.326 206 F HN 0.837 nan 8.300 nan 0.000 0.456 207 Y N 1.661 122.062 120.300 0.168 0.000 2.624 207 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 207 Y C -2.583 173.427 175.900 0.183 0.000 1.155 207 Y CA -1.736 56.417 58.100 0.089 0.000 1.046 207 Y CB 1.568 40.043 38.460 0.025 0.000 1.316 207 Y HN 0.948 nan 8.280 nan 0.000 0.457 208 L N 3.192 124.584 121.223 0.282 0.000 2.372 208 L HA 0.975 5.315 4.340 -0.000 0.000 0.274 208 L C -1.067 175.967 176.870 0.274 0.000 0.988 208 L CA -0.634 54.310 54.840 0.173 0.000 0.833 208 L CB 1.185 43.327 42.059 0.138 0.000 1.236 208 L HN 1.034 nan 8.230 nan 0.000 0.410 209 A N 3.183 126.189 122.820 0.309 0.000 2.330 209 A HA 0.774 5.093 4.320 -0.000 0.000 0.329 209 A C -1.332 176.359 177.584 0.178 0.000 1.135 209 A CA -0.461 51.746 52.037 0.284 0.000 0.817 209 A CB 1.173 20.410 19.000 0.395 0.000 1.269 209 A HN 0.657 nan 8.150 nan 0.000 0.469 210 D N 1.180 121.648 120.400 0.113 0.000 2.479 210 D HA 0.405 5.045 4.640 -0.000 0.000 0.246 210 D C -0.838 175.473 176.300 0.018 0.000 1.336 210 D CA -0.180 53.860 54.000 0.068 0.000 0.967 210 D CB 1.355 42.180 40.800 0.042 0.000 1.275 210 D HN 0.249 nan 8.370 nan 0.000 0.577 211 V N 2.635 122.561 119.914 0.020 0.000 2.811 211 V HA 0.202 4.321 4.120 -0.000 0.000 0.302 211 V C 1.008 177.051 176.094 -0.084 0.000 1.063 211 V CA -0.598 61.677 62.300 -0.042 0.000 1.088 211 V CB 0.965 32.778 31.823 -0.016 0.000 0.982 211 V HN 0.726 nan 8.190 nan 0.000 0.485 212 S N 3.580 119.153 115.700 -0.211 0.000 2.593 212 S HA 0.383 4.853 4.470 -0.000 0.000 0.300 212 S C 0.822 175.387 174.600 -0.058 0.000 1.267 212 S CA 0.028 58.109 58.200 -0.198 0.000 1.065 212 S CB -0.245 62.743 63.200 -0.353 0.000 0.807 212 S HN 2.191 nan 8.310 nan 0.000 0.499 213 G N 2.669 111.477 108.800 0.013 0.000 2.569 213 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.259 213 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.259 213 G C -0.243 174.727 174.900 0.116 0.000 1.263 213 G CA 0.161 45.294 45.100 0.055 0.000 0.928 213 G HN 2.130 nan 8.290 nan 0.000 0.572 214 H N -1.341 117.716 119.070 -0.022 0.000 2.918 214 H HA 0.676 5.231 4.556 -0.000 0.000 0.303 214 H C 0.556 175.854 175.328 -0.051 0.000 1.380 214 H CA 0.353 56.383 56.048 -0.029 0.000 1.134 214 H CB 1.208 30.963 29.762 -0.012 0.000 1.842 214 H HN 2.723 nan 8.280 nan 0.000 0.533 215 G N -0.522 108.290 108.800 0.020 0.000 2.548 215 G HA2 0.025 3.985 3.960 -0.000 0.000 0.208 215 G HA3 0.025 3.985 3.960 -0.000 0.000 0.208 215 G C 0.801 175.601 174.900 -0.167 0.000 1.308 215 G CA 1.126 46.179 45.100 -0.078 0.000 0.924 215 G HN 1.271 nan 8.290 nan 0.000 0.540 216 A N -0.464 122.216 122.820 -0.234 0.000 1.877 216 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 216 A C 2.953 180.159 177.584 -0.629 0.000 1.186 216 A CA 3.739 55.509 52.037 -0.446 0.000 0.620 216 A CB -1.254 17.518 19.000 -0.379 0.000 0.822 216 A HN 2.435 nan 8.150 nan 0.000 0.443 217 S N 0.729 116.217 115.700 -0.354 0.000 2.380 217 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 217 S C 1.997 176.501 174.600 -0.160 0.000 1.043 217 S CA 2.255 60.332 58.200 -0.204 0.000 1.038 217 S CB -1.022 62.118 63.200 -0.100 0.000 0.872 217 S HN 1.026 nan 8.310 nan 0.000 0.456 218 S N 1.587 117.189 115.700 -0.163 0.000 2.478 218 S HA 0.479 4.949 4.470 -0.000 0.000 0.222 218 S C 1.918 176.459 174.600 -0.100 0.000 1.008 218 S CA 0.289 58.436 58.200 -0.089 0.000 0.928 218 S CB -0.443 62.725 63.200 -0.054 0.000 0.781 218 S HN 0.766 nan 8.310 nan 0.000 0.518 219 A N 0.915 123.609 122.820 -0.211 0.000 2.119 219 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 219 A C 1.685 179.198 177.584 -0.118 0.000 1.153 219 A CA 0.558 52.484 52.037 -0.185 0.000 0.692 219 A CB -0.982 17.872 19.000 -0.243 0.000 0.799 219 A HN 0.606 nan 8.150 nan 0.000 0.458 220 F N -0.618 119.301 119.950 -0.052 0.000 2.259 220 F HA -0.108 4.418 4.527 -0.000 0.000 0.298 220 F C 2.174 177.925 175.800 -0.082 0.000 1.088 220 F CA 0.651 58.610 58.000 -0.067 0.000 1.358 220 F CB 0.046 39.012 39.000 -0.057 0.000 1.040 220 F HN 0.046 nan 8.300 nan 0.000 0.505 221 V N -0.083 119.891 119.914 0.101 0.000 2.548 221 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 221 V C 2.476 178.552 176.094 -0.029 0.000 1.055 221 V CA 2.107 64.427 62.300 0.034 0.000 1.065 221 V CB -1.360 30.478 31.823 0.024 0.000 0.681 221 V HN 0.501 nan 8.190 nan 0.000 0.462 222 T N -1.245 113.259 114.554 -0.083 0.000 2.788 222 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 222 T C 1.801 176.243 174.700 -0.430 0.000 1.044 222 T CA 1.654 63.592 62.100 -0.271 0.000 1.139 222 T CB -0.606 68.076 68.868 -0.311 0.000 0.867 222 T HN 0.285 nan 8.240 nan 0.000 0.454 223 V N 1.844 121.618 119.914 -0.234 0.000 2.427 223 V HA -0.051 4.069 4.120 -0.000 0.000 0.248 223 V C 2.763 178.806 176.094 -0.085 0.000 1.051 223 V CA 1.353 63.550 62.300 -0.172 0.000 1.048 223 V CB -0.871 30.916 31.823 -0.060 0.000 0.666 223 V HN 0.459 nan 8.190 nan 0.000 0.456 224 L N -0.833 120.360 121.223 -0.050 0.000 2.056 224 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 224 L C 2.480 179.398 176.870 0.080 0.000 1.078 224 L CA 1.454 56.301 54.840 0.012 0.000 0.749 224 L CB -0.587 41.470 42.059 -0.003 0.000 0.901 224 L HN 0.284 nan 8.230 nan 0.000 0.433 225 L N 0.505 121.736 121.223 0.015 0.000 2.017 225 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 225 L C 3.273 180.198 176.870 0.091 0.000 1.073 225 L CA 1.961 56.825 54.840 0.041 0.000 0.745 225 L CB -0.786 41.314 42.059 0.069 0.000 0.894 225 L HN 0.278 nan 8.230 nan 0.000 0.432 226 K N 0.232 120.663 120.400 0.051 0.000 2.152 226 K HA -0.206 4.113 4.320 -0.000 0.000 0.206 226 K C 0.979 177.623 176.600 0.073 0.000 1.048 226 K CA 1.264 57.627 56.287 0.126 0.000 0.933 226 K CB -1.122 31.379 32.500 0.002 0.000 0.721 226 K HN 0.270 nan 8.250 nan 0.000 0.447 230 T N 0.727 115.030 114.554 -0.417 0.000 2.915 230 T HA 0.054 4.404 4.350 -0.000 0.000 0.269 230 T C 1.933 176.408 174.700 -0.375 0.000 1.071 230 T CA 1.218 63.050 62.100 -0.447 0.000 1.132 230 T CB -0.316 68.345 68.868 -0.346 0.000 0.878 230 T HN 0.498 nan 8.240 nan 0.000 0.479 231 R N 0.659 120.867 120.500 -0.486 0.000 2.073 231 R HA 0.137 4.477 4.340 -0.000 0.000 0.229 231 R C 2.504 178.639 176.300 -0.276 0.000 1.120 231 R CA 0.765 56.588 56.100 -0.461 0.000 0.967 231 R CB -0.444 29.398 30.300 -0.763 0.000 0.862 231 R HN 0.402 nan 8.270 nan 0.000 0.436 232 L N 1.004 122.069 121.223 -0.264 0.000 2.042 232 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 232 L C 2.440 179.329 176.870 0.031 0.000 1.076 232 L CA 1.320 56.036 54.840 -0.207 0.000 0.749 232 L CB -0.406 41.502 42.059 -0.252 0.000 0.893 232 L HN 0.307 nan 8.230 nan 0.000 0.432 233 L N -1.201 120.036 121.223 0.023 0.000 1.989 233 L HA -0.290 4.050 4.340 -0.000 0.000 0.211 233 L C 3.127 180.037 176.870 0.067 0.000 1.071 233 L CA 2.235 57.130 54.840 0.093 0.000 0.749 233 L CB -1.506 40.545 42.059 -0.013 0.000 0.890 233 L HN 0.411 nan 8.230 nan 0.000 0.431 234 Y N 0.271 120.561 120.300 -0.017 0.000 2.352 234 Y HA -0.185 4.364 4.550 -0.000 0.000 0.292 234 Y C 2.381 178.293 175.900 0.020 0.000 1.136 234 Y CA 1.809 59.901 58.100 -0.013 0.000 1.227 234 Y CB -0.619 37.807 38.460 -0.056 0.000 0.991 234 Y HN 0.349 nan 8.280 nan 0.000 0.545 235 E N 0.230 120.449 120.200 0.032 0.000 2.371 235 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 235 E C 2.490 179.208 176.600 0.196 0.000 1.012 235 E CA 0.805 57.242 56.400 0.061 0.000 0.860 235 E CB -0.147 29.540 29.700 -0.022 0.000 0.811 235 E HN 0.722 nan 8.360 nan 0.000 0.502 236 S N 1.395 117.279 115.700 0.306 0.000 2.371 236 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 236 S C 1.273 175.918 174.600 0.074 0.000 1.029 236 S CA 1.059 59.425 58.200 0.277 0.000 0.978 236 S CB -0.111 63.168 63.200 0.132 0.000 0.833 236 S HN 0.231 nan 8.310 nan 0.000 0.466 237 R N -0.371 120.163 120.500 0.056 0.000 2.837 237 R HA 0.693 5.033 4.340 -0.000 0.000 0.271 237 R C -0.555 175.759 176.300 0.025 0.000 0.993 237 R CA -0.929 55.185 56.100 0.024 0.000 0.931 237 R CB 1.583 31.888 30.300 0.008 0.000 1.206 237 R HN 0.232 nan 8.270 nan 0.000 0.474 245 F N 1.489 121.433 119.950 -0.010 0.000 2.134 245 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 245 F C 0.856 176.644 175.800 -0.020 0.000 1.097 245 F CA 1.030 59.022 58.000 -0.013 0.000 1.264 245 F CB 0.127 39.117 39.000 -0.017 0.000 1.001 245 F HN 0.224 nan 8.300 nan 0.000 0.479 246 K N -1.152 119.359 120.400 0.186 0.000 2.464 246 K HA 0.291 4.611 4.320 -0.000 0.000 0.253 246 K C -2.104 174.511 176.600 0.024 0.000 0.933 246 K CA -2.151 54.178 56.287 0.070 0.000 0.801 246 K CB 1.468 33.995 32.500 0.045 0.000 1.271 246 K HN -0.319 nan 8.250 nan 0.000 0.430 247 P HA -0.146 nan 4.420 nan 0.000 0.215 247 P C 0.885 178.146 177.300 -0.065 0.000 1.153 247 P CA 1.455 64.536 63.100 -0.032 0.000 0.853 247 P CB 0.376 32.051 31.700 -0.042 0.000 0.788 248 S N -1.516 114.147 115.700 -0.062 0.000 2.511 248 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 248 S C 1.781 176.215 174.600 -0.277 0.000 0.997 248 S CA 0.086 58.209 58.200 -0.129 0.000 0.908 248 S CB -0.460 62.782 63.200 0.069 0.000 0.803 248 S HN 0.046 nan 8.310 nan 0.000 0.504 249 E N 1.925 122.046 120.200 -0.131 0.000 2.427 249 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 249 E C 1.462 177.962 176.600 -0.167 0.000 1.028 249 E CA 0.482 56.813 56.400 -0.116 0.000 0.864 249 E CB -0.376 29.316 29.700 -0.013 0.000 0.813 249 E HN 0.315 nan 8.360 nan 0.000 0.514 250 V N 0.341 120.154 119.914 -0.169 0.000 2.283 250 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 250 V C 2.065 177.991 176.094 -0.281 0.000 1.039 250 V CA 1.413 63.607 62.300 -0.177 0.000 1.016 250 V CB -0.472 31.288 31.823 -0.106 0.000 0.650 250 V HN 0.271 nan 8.190 nan 0.000 0.449 251 L N 0.668 121.635 121.223 -0.426 0.000 2.129 251 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 251 L C 2.531 178.956 176.870 -0.741 0.000 1.087 251 L CA 2.184 56.650 54.840 -0.622 0.000 0.757 251 L CB -1.173 40.340 42.059 -0.910 0.000 0.896 251 L HN 0.314 nan 8.230 nan 0.000 0.434 252 A N -1.287 121.104 122.820 -0.716 0.000 1.897 252 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 252 A C 2.454 179.998 177.584 -0.067 0.000 1.181 252 A CA 1.774 53.684 52.037 -0.212 0.000 0.620 252 A CB -1.256 17.709 19.000 -0.060 0.000 0.821 252 A HN 0.559 nan 8.150 nan 0.000 0.443 253 H N -0.894 118.098 119.070 -0.130 0.000 2.321 253 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 253 H C 1.981 177.267 175.328 -0.069 0.000 1.087 253 H CA 1.812 57.798 56.048 -0.102 0.000 1.319 253 H CB -0.586 29.077 29.762 -0.165 0.000 1.379 253 H HN 0.370 nan 8.280 nan 0.000 0.501 254 I N 1.721 122.234 120.570 -0.095 0.000 2.194 254 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 254 I C 2.432 178.556 176.117 0.013 0.000 1.093 254 I CA 1.846 63.113 61.300 -0.055 0.000 1.355 254 I CB -0.638 37.305 38.000 -0.096 0.000 1.046 254 I HN 0.573 nan 8.210 nan 0.000 0.413 255 N N 0.741 119.474 118.700 0.055 0.000 2.084 255 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 255 N C 2.119 177.689 175.510 0.100 0.000 1.030 255 N CA 1.611 54.748 53.050 0.145 0.000 0.849 255 N CB -0.201 38.470 38.487 0.307 0.000 1.012 255 N HN 0.244 nan 8.380 nan 0.000 0.423 256 R N -0.698 119.846 120.500 0.073 0.000 2.120 256 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 256 R C 2.054 178.376 176.300 0.036 0.000 1.123 256 R CA 1.500 57.632 56.100 0.053 0.000 0.975 256 R CB -0.624 29.697 30.300 0.034 0.000 0.866 256 R HN 0.371 nan 8.270 nan 0.000 0.446 257 G N 0.550 109.367 108.800 0.029 0.000 2.403 257 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 257 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 257 G C 1.377 176.292 174.900 0.026 0.000 1.154 257 G CA 0.374 45.490 45.100 0.026 0.000 0.784 257 G HN 0.236 nan 8.290 nan 0.000 0.538 258 L N -0.196 121.049 121.223 0.037 0.000 2.240 258 L HA 0.170 4.510 4.340 -0.000 0.000 0.211 258 L C 2.482 179.373 176.870 0.034 0.000 1.106 258 L CA 0.035 54.899 54.840 0.039 0.000 0.793 258 L CB -0.218 41.875 42.059 0.057 0.000 0.927 258 L HN 0.122 nan 8.230 nan 0.000 0.446 259 I N 0.165 120.758 120.570 0.038 0.000 2.756 259 I HA -0.116 4.054 4.170 -0.000 0.000 0.262 259 I C 0.449 176.576 176.117 0.017 0.000 1.225 259 I CA 0.828 62.145 61.300 0.029 0.000 1.472 259 I CB -0.319 37.708 38.000 0.044 0.000 1.094 259 I HN 0.198 nan 8.210 nan 0.000 0.454 260 N N 2.341 121.049 118.700 0.014 0.000 2.546 260 N HA 0.341 5.080 4.740 -0.000 0.000 0.238 260 N C 0.158 175.667 175.510 -0.003 0.000 0.984 260 N CA 0.705 53.758 53.050 0.005 0.000 0.935 260 N CB 0.267 38.757 38.487 0.004 0.000 1.122 260 N HN 0.267 nan 8.380 nan 0.000 0.510 261 T N -0.505 114.046 114.554 -0.005 0.000 3.357 261 T HA -0.185 4.164 4.350 -0.000 0.000 0.422 261 T C 0.544 175.237 174.700 -0.011 0.000 0.768 261 T CA 1.682 63.775 62.100 -0.010 0.000 2.153 261 T CB -1.941 66.917 68.868 -0.018 0.000 1.688 261 T HN 0.710 nan 8.240 nan 0.000 0.659 262 K N 1.114 121.514 120.400 -0.000 0.000 3.084 262 K HA 0.771 5.091 4.320 -0.000 0.000 0.210 262 K C 1.291 177.901 176.600 0.018 0.000 1.137 262 K CA 0.536 56.826 56.287 0.005 0.000 1.010 262 K CB -0.360 32.148 32.500 0.014 0.000 0.806 262 K HN 1.826 nan 8.250 nan 0.000 0.460 263 L N -1.816 119.415 121.223 0.013 0.000 5.279 263 L HA -0.326 4.014 4.340 -0.000 0.000 0.428 263 L C 1.427 178.313 176.870 0.026 0.000 0.974 263 L CA 1.624 56.477 54.840 0.022 0.000 1.338 263 L CB -0.858 41.224 42.059 0.039 0.000 1.740 263 L HN 1.181 nan 8.230 nan 0.000 0.657 264 G N -1.060 107.756 108.800 0.028 0.000 2.175 264 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 264 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 264 G C 0.126 175.073 174.900 0.079 0.000 0.982 264 G CA 0.379 45.500 45.100 0.035 0.000 0.641 264 G HN 0.288 nan 8.290 nan 0.000 0.527 265 K N 1.269 121.711 120.400 0.071 0.000 2.485 265 K HA 0.356 4.676 4.320 -0.000 0.000 0.277 265 K C 0.486 177.157 176.600 0.118 0.000 0.990 265 K CA 0.562 56.892 56.287 0.072 0.000 0.994 265 K CB 0.330 32.845 32.500 0.025 0.000 0.906 265 K HN 0.930 nan 8.250 nan 0.000 0.488 266 H N -2.461 116.620 119.070 0.020 0.000 2.690 266 H HA 0.643 5.199 4.556 -0.000 0.000 0.368 266 H C -0.890 174.465 175.328 0.044 0.000 1.150 266 H CA -1.236 54.828 56.048 0.027 0.000 1.174 266 H CB 1.203 30.974 29.762 0.015 0.000 1.684 266 H HN 0.105 nan 8.280 nan 0.000 0.538 267 V N 2.965 122.919 119.914 0.067 0.000 2.513 267 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 267 V C 0.194 176.331 176.094 0.073 0.000 1.035 267 V CA -0.510 61.805 62.300 0.025 0.000 0.889 267 V CB 1.608 33.460 31.823 0.048 0.000 0.988 267 V HN 1.030 nan 8.190 nan 0.000 0.440 271 G N 0.863 109.690 108.800 0.045 0.000 2.395 271 G HA2 0.669 4.629 3.960 -0.000 0.000 0.283 271 G HA3 0.669 4.629 3.960 -0.000 0.000 0.283 271 G C -0.076 174.692 174.900 -0.219 0.000 1.178 271 G CA -0.030 45.029 45.100 -0.069 0.000 0.837 271 G HN 0.663 nan 8.290 nan 0.000 0.518 272 G N -0.571 107.899 108.800 -0.550 0.000 2.711 272 G HA2 0.509 4.469 3.960 -0.000 0.000 0.288 272 G HA3 0.509 4.469 3.960 -0.000 0.000 0.288 272 G C -1.655 172.945 174.900 -0.500 0.000 1.451 272 G CA -0.324 44.358 45.100 -0.697 0.000 1.186 272 G HN 0.967 nan 8.290 nan 0.000 0.560 273 V N 4.978 124.805 119.914 -0.146 0.000 2.448 273 V HA 0.782 4.902 4.120 -0.000 0.000 0.295 273 V C -0.138 176.001 176.094 0.076 0.000 1.025 273 V CA -0.943 61.347 62.300 -0.016 0.000 0.859 273 V CB 1.232 33.045 31.823 -0.016 0.000 0.988 273 V HN 0.739 nan 8.190 nan 0.000 0.431 274 I N 2.757 123.418 120.570 0.151 0.000 2.465 274 I HA 0.644 4.814 4.170 -0.000 0.000 0.291 274 I C -0.992 175.192 176.117 0.112 0.000 1.014 274 I CA -0.616 60.777 61.300 0.155 0.000 1.093 274 I CB 1.979 40.126 38.000 0.245 0.000 1.267 274 I HN 0.443 nan 8.210 nan 0.000 0.431 275 D N 5.585 126.027 120.400 0.069 0.000 2.347 275 D HA 0.303 4.943 4.640 -0.000 0.000 0.235 275 D C 0.490 176.821 176.300 0.052 0.000 1.149 275 D CA -0.358 53.673 54.000 0.053 0.000 0.850 275 D CB 1.543 42.360 40.800 0.029 0.000 1.061 275 D HN 0.576 nan 8.370 nan 0.000 0.487 276 L N 3.560 124.822 121.223 0.065 0.000 2.179 276 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 276 L C 2.132 179.025 176.870 0.038 0.000 1.096 276 L CA 0.943 55.819 54.840 0.060 0.000 0.779 276 L CB -0.490 41.611 42.059 0.070 0.000 0.922 276 L HN 0.404 nan 8.230 nan 0.000 0.443 277 E N 0.173 120.393 120.200 0.033 0.000 2.152 277 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 277 E C 2.073 178.682 176.600 0.016 0.000 0.983 277 E CA 1.134 57.548 56.400 0.022 0.000 0.818 277 E CB 0.070 29.782 29.700 0.020 0.000 0.758 277 E HN 0.302 nan 8.360 nan 0.000 0.467 278 K N -0.700 119.709 120.400 0.014 0.000 2.355 278 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 278 K C 0.040 176.641 176.600 0.001 0.000 1.039 278 K CA 0.637 56.928 56.287 0.007 0.000 1.075 278 K CB 0.298 32.801 32.500 0.005 0.000 0.870 278 K HN 0.085 nan 8.250 nan 0.000 0.540 279 N N 0.288 118.991 118.700 0.004 0.000 2.815 279 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 279 N C -1.828 173.661 175.510 -0.036 0.000 1.114 279 N CA 0.789 53.832 53.050 -0.012 0.000 0.717 279 N CB -1.286 37.194 38.487 -0.011 0.000 1.074 279 N HN 0.080 nan 8.380 nan 0.000 0.555 280 S N 0.336 116.025 115.700 -0.018 0.000 2.472 280 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 280 S C -0.290 174.308 174.600 -0.003 0.000 1.099 280 S CA -0.811 57.377 58.200 -0.019 0.000 1.077 280 S CB 2.169 65.364 63.200 -0.007 0.000 1.031 280 S HN 0.356 nan 8.310 nan 0.000 0.487 281 L N 3.006 124.230 121.223 0.001 0.000 2.298 281 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 281 L C -0.859 176.056 176.870 0.076 0.000 1.013 281 L CA -0.136 54.743 54.840 0.066 0.000 0.824 281 L CB 1.150 43.254 42.059 0.076 0.000 1.221 281 L HN 0.547 nan 8.230 nan 0.000 0.418 282 T N 4.802 119.381 114.554 0.042 0.000 2.781 282 T HA 0.351 4.701 4.350 -0.000 0.000 0.305 282 T C -0.750 173.935 174.700 -0.024 0.000 1.001 282 T CA -0.086 61.987 62.100 -0.045 0.000 0.950 282 T CB -0.040 68.789 68.868 -0.066 0.000 0.955 282 T HN 0.475 nan 8.240 nan 0.000 0.471 283 Y N 0.939 121.238 120.300 -0.000 0.000 2.387 283 Y HA 0.794 5.344 4.550 -0.000 0.000 0.330 283 Y C 0.080 175.978 175.900 -0.003 0.000 1.133 283 Y CA -1.437 56.655 58.100 -0.014 0.000 1.152 283 Y CB 1.313 39.796 38.460 0.040 0.000 1.215 283 Y HN 0.430 nan 8.280 nan 0.000 0.466 284 S N 3.831 119.629 115.700 0.163 0.000 2.736 284 S HA 0.524 4.994 4.470 -0.000 0.000 0.285 284 S C -1.827 172.880 174.600 0.178 0.000 1.163 284 S CA -0.568 57.708 58.200 0.127 0.000 1.025 284 S CB 0.374 63.587 63.200 0.023 0.000 1.030 284 S HN 0.723 nan 8.310 nan 0.000 0.486 285 I N 5.071 125.777 120.570 0.227 0.000 2.336 285 I HA 0.714 4.884 4.170 -0.000 0.000 0.292 285 I C 0.859 177.084 176.117 0.181 0.000 0.991 285 I CA -0.043 61.365 61.300 0.181 0.000 1.227 285 I CB 1.353 39.449 38.000 0.159 0.000 1.366 285 I HN 0.725 nan 8.210 nan 0.000 0.466 286 G N 5.310 114.217 108.800 0.178 0.000 2.781 286 G HA2 0.350 4.310 3.960 -0.000 0.000 0.208 286 G HA3 0.350 4.310 3.960 -0.000 0.000 0.208 286 G C 0.509 175.499 174.900 0.151 0.000 1.099 286 G CA 0.385 45.612 45.100 0.213 0.000 0.776 286 G HN 0.823 nan 8.290 nan 0.000 0.532 287 G N -0.657 108.205 108.800 0.102 0.000 2.521 287 G HA2 0.447 4.407 3.960 -0.000 0.000 0.323 287 G HA3 0.447 4.407 3.960 -0.000 0.000 0.323 287 G C 0.367 175.280 174.900 0.021 0.000 1.211 287 G CA -0.261 44.857 45.100 0.030 0.000 0.979 287 G HN 0.401 nan 8.290 nan 0.000 0.490 288 H N -0.552 118.568 119.070 0.083 0.000 2.539 288 H HA 0.231 4.787 4.556 -0.000 0.000 0.269 288 H C 1.219 176.566 175.328 0.031 0.000 0.980 288 H CA -0.523 55.555 56.048 0.050 0.000 1.152 288 H CB -0.308 29.486 29.762 0.052 0.000 1.407 288 H HN 0.313 nan 8.280 nan 0.000 0.564 289 L N -0.650 120.469 121.223 -0.173 0.000 2.492 289 L HA 0.318 4.658 4.340 -0.000 0.000 0.280 289 L C -2.424 174.437 176.870 -0.015 0.000 1.240 289 L CA -2.160 52.643 54.840 -0.061 0.000 0.831 289 L CB -0.828 41.195 42.059 -0.059 0.000 1.100 289 L HN -0.025 nan 8.230 nan 0.000 0.505 290 P HA 0.127 nan 4.420 nan 0.000 0.260 290 P C 0.059 177.292 177.300 -0.111 0.000 1.185 290 P CA 0.036 63.077 63.100 -0.099 0.000 0.763 290 P CB 0.257 31.955 31.700 -0.003 0.000 0.776 291 L N 5.772 126.788 121.223 -0.346 0.000 2.517 291 L HA 0.013 4.353 4.340 -0.000 0.000 0.294 291 L C -1.765 175.159 176.870 0.090 0.000 1.264 291 L CA -1.421 53.303 54.840 -0.193 0.000 0.839 291 L CB -0.696 41.155 42.059 -0.347 0.000 1.098 291 L HN 0.226 nan 8.230 nan 0.000 0.525 292 P HA 0.083 nan 4.420 nan 0.000 0.271 292 P C -0.896 176.589 177.300 0.308 0.000 1.216 292 P CA -0.138 63.117 63.100 0.258 0.000 0.776 292 P CB 0.777 32.581 31.700 0.173 0.000 0.881 293 V N 4.414 124.522 119.914 0.324 0.000 2.293 293 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 293 V C 0.166 176.387 176.094 0.212 0.000 1.021 293 V CA -0.713 61.715 62.300 0.214 0.000 0.815 293 V CB 0.447 32.330 31.823 0.100 0.000 1.025 293 V HN 0.342 nan 8.190 nan 0.000 0.448 294 L N 2.508 123.840 121.223 0.182 0.000 2.312 294 L HA 0.755 5.095 4.340 -0.000 0.000 0.281 294 L C -0.944 176.075 176.870 0.249 0.000 1.070 294 L CA 0.152 55.115 54.840 0.206 0.000 0.805 294 L CB 0.762 42.923 42.059 0.170 0.000 1.174 294 L HN 0.367 nan 8.230 nan 0.000 0.434 295 F N 4.481 124.462 119.950 0.052 0.000 2.427 295 F HA 0.766 5.293 4.527 0.000 0.000 0.348 295 F C -0.871 174.942 175.800 0.021 0.000 1.125 295 F CA -0.694 57.315 58.000 0.016 0.000 0.989 295 F CB 1.810 40.808 39.000 -0.004 0.000 1.165 295 F HN 0.370 nan 8.300 nan 0.000 0.442 296 V N 5.230 124.908 119.914 -0.392 0.000 2.569 296 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 296 V C -0.865 174.977 176.094 -0.420 0.000 1.044 296 V CA -1.152 60.975 62.300 -0.289 0.000 0.874 296 V CB 1.673 33.435 31.823 -0.101 0.000 1.002 296 V HN 0.630 nan 8.190 nan 0.000 0.424 297 E N 3.110 123.107 120.200 -0.338 0.000 2.210 297 E HA -0.253 4.096 4.350 -0.000 0.000 0.201 297 E C 1.182 177.565 176.600 -0.362 0.000 1.339 297 E CA 1.046 57.286 56.400 -0.266 0.000 0.699 297 E CB -1.510 28.093 29.700 -0.162 0.000 1.126 297 E HN 1.778 nan 8.360 nan 0.000 0.355 298 G N 0.210 108.669 108.800 -0.568 0.000 2.187 298 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 298 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 298 G C 0.013 174.640 174.900 -0.454 0.000 1.000 298 G CA 0.778 45.630 45.100 -0.414 0.000 0.718 298 G HN 0.302 nan 8.290 nan 0.000 0.519 299 Q N -0.482 118.818 119.800 -0.832 0.000 2.310 299 Q HA 0.709 5.049 4.340 -0.000 0.000 0.270 299 Q C -0.173 175.683 176.000 -0.240 0.000 1.025 299 Q CA 0.191 55.787 55.803 -0.344 0.000 0.772 299 Q CB 2.034 30.648 28.738 -0.207 0.000 1.253 299 Q HN 0.882 nan 8.270 nan 0.000 0.450 300 A N 1.160 124.143 122.820 0.271 0.000 2.365 300 A HA 1.002 5.322 4.320 -0.000 0.000 0.318 300 A C -0.301 177.313 177.584 0.050 0.000 1.091 300 A CA -0.250 52.003 52.037 0.360 0.000 0.763 300 A CB 1.848 21.124 19.000 0.460 0.000 1.248 300 A HN 0.684 nan 8.150 nan 0.000 0.442 301 G N -0.220 108.569 108.800 -0.018 0.000 2.601 301 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 301 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 301 G C -1.639 173.213 174.900 -0.080 0.000 1.456 301 G CA -0.559 44.466 45.100 -0.126 0.000 0.804 301 G HN 0.458 nan 8.290 nan 0.000 0.499 302 Y N -0.419 119.885 120.300 0.007 0.000 2.314 302 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 302 Y C 0.966 176.846 175.900 -0.032 0.000 1.266 302 Y CA -0.705 57.389 58.100 -0.010 0.000 1.391 302 Y CB 0.914 39.368 38.460 -0.010 0.000 1.306 302 Y HN 0.217 nan 8.280 nan 0.000 0.558 303 L N 2.139 123.428 121.223 0.110 0.000 2.262 303 L HA 0.268 4.608 4.340 -0.000 0.000 0.288 303 L C 0.261 177.096 176.870 -0.058 0.000 1.035 303 L CA -0.665 54.125 54.840 -0.084 0.000 0.820 303 L CB 0.905 42.729 42.059 -0.393 0.000 1.204 303 L HN 0.608 nan 8.230 nan 0.000 0.424 304 E N 3.019 123.244 120.200 0.042 0.000 2.694 304 E HA 0.266 4.616 4.350 -0.000 0.000 0.250 304 E C -0.120 176.574 176.600 0.156 0.000 0.963 304 E CA 0.196 56.652 56.400 0.095 0.000 0.949 304 E CB 0.479 30.245 29.700 0.111 0.000 0.911 304 E HN 0.782 nan 8.360 nan 0.000 0.500 305 G N 3.784 112.661 108.800 0.128 0.000 2.633 305 G HA2 0.365 4.325 3.960 -0.000 0.000 0.299 305 G HA3 0.365 4.325 3.960 -0.000 0.000 0.299 305 G C -1.493 173.475 174.900 0.114 0.000 1.501 305 G CA -0.761 44.448 45.100 0.181 0.000 0.887 305 G HN 0.544 nan 8.290 nan 0.000 0.561 311 G N 0.687 109.594 108.800 0.179 0.000 3.434 311 G HA2 0.389 4.349 3.960 -0.000 0.000 0.258 311 G HA3 0.389 4.349 3.960 -0.000 0.000 0.258 311 G C 0.733 175.678 174.900 0.075 0.000 1.128 311 G CA 0.828 46.022 45.100 0.156 0.000 0.792 311 G HN 0.667 nan 8.290 nan 0.000 0.539 312 L N -3.878 117.323 121.223 -0.036 0.000 2.693 312 L HA 0.653 4.993 4.340 -0.000 0.000 0.235 312 L C -0.275 176.389 176.870 -0.343 0.000 1.127 312 L CA -0.603 54.102 54.840 -0.225 0.000 0.914 312 L CB -0.197 41.610 42.059 -0.420 0.000 1.193 312 L HN -0.141 nan 8.230 nan 0.000 0.502 313 F N -0.030 119.918 119.950 -0.002 0.000 2.523 313 F HA 0.465 4.992 4.527 0.000 0.000 0.329 313 F C 1.252 177.054 175.800 0.003 0.000 1.061 313 F CA -0.742 57.248 58.000 -0.016 0.000 0.967 313 F CB 1.397 40.368 39.000 -0.048 0.000 1.218 313 F HN -0.182 nan 8.300 nan 0.000 0.480 314 D N -0.104 120.454 120.400 0.263 0.000 2.327 314 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 314 D C -0.275 176.089 176.300 0.106 0.000 0.989 314 D CA 0.672 54.756 54.000 0.140 0.000 0.873 314 D CB 0.127 40.989 40.800 0.104 0.000 0.955 314 D HN 0.410 nan 8.370 nan 0.000 0.515 315 D N -0.251 120.202 120.400 0.088 0.000 2.329 315 D HA 0.408 5.048 4.640 -0.000 0.000 0.246 315 D C -0.187 176.109 176.300 -0.006 0.000 1.111 315 D CA -0.270 53.729 54.000 -0.002 0.000 0.941 315 D CB 1.171 41.905 40.800 -0.109 0.000 1.169 315 D HN -0.042 nan 8.370 nan 0.000 0.441 316 A N 0.952 123.769 122.820 -0.005 0.000 2.343 316 A HA 0.423 4.743 4.320 -0.000 0.000 0.305 316 A C -0.109 177.408 177.584 -0.112 0.000 1.308 316 A CA -0.269 51.790 52.037 0.037 0.000 0.949 316 A CB -0.149 18.915 19.000 0.106 0.000 1.148 316 A HN 0.353 nan 8.150 nan 0.000 0.545 317 T N 3.712 118.020 114.554 -0.411 0.000 3.154 317 T HA 0.511 4.861 4.350 -0.000 0.000 0.381 317 T C -1.519 172.660 174.700 -0.870 0.000 1.368 317 T CA 0.169 61.954 62.100 -0.525 0.000 1.155 317 T CB -0.557 68.023 68.868 -0.481 0.000 1.120 317 T HN 0.441 nan 8.240 nan 0.000 0.570 318 Y N 0.923 121.223 120.300 -0.001 0.000 2.298 318 Y HA 0.361 4.910 4.550 -0.000 0.000 0.322 318 Y C -0.691 175.208 175.900 -0.002 0.000 1.138 318 Y CA -1.430 56.674 58.100 0.008 0.000 1.127 318 Y CB 1.245 39.710 38.460 0.008 0.000 1.178 318 Y HN 0.363 nan 8.280 nan 0.000 0.428 319 D N 3.226 123.703 120.400 0.129 0.000 2.303 319 D HA 0.374 5.014 4.640 -0.000 0.000 0.236 319 D C -1.001 175.331 176.300 0.053 0.000 1.068 319 D CA -0.305 53.736 54.000 0.069 0.000 0.830 319 D CB 1.360 42.186 40.800 0.043 0.000 1.109 319 D HN 0.509 nan 8.370 nan 0.000 0.496 320 D N -0.869 119.523 120.400 -0.013 0.000 2.457 320 D HA 0.727 5.366 4.640 -0.000 0.000 0.240 320 D C 0.002 176.155 176.300 -0.244 0.000 1.041 320 D CA -0.811 53.116 54.000 -0.121 0.000 0.861 320 D CB 0.929 41.670 40.800 -0.099 0.000 1.394 320 D HN 0.326 nan 8.370 nan 0.000 0.473 321 R N 0.048 120.203 120.500 -0.575 0.000 2.854 321 R HA 0.859 5.199 4.340 -0.000 0.000 0.271 321 R C -1.014 174.913 176.300 -0.622 0.000 0.994 321 R CA -0.784 54.977 56.100 -0.565 0.000 0.945 321 R CB 1.399 31.413 30.300 -0.477 0.000 1.194 321 R HN 0.557 nan 8.270 nan 0.000 0.476 325 L N 2.669 123.808 121.223 -0.141 0.000 2.341 325 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 325 L C -2.077 174.741 176.870 -0.085 0.000 1.005 325 L CA -1.774 52.918 54.840 -0.247 0.000 0.818 325 L CB 1.834 43.561 42.059 -0.554 0.000 1.259 325 L HN 0.218 nan 8.230 nan 0.000 0.418 326 P HA 0.206 nan 4.420 nan 0.000 0.275 326 P C -2.262 175.113 177.300 0.125 0.000 1.266 326 P CA -1.248 61.884 63.100 0.054 0.000 0.793 326 P CB 0.008 31.744 31.700 0.059 0.000 1.074 327 P HA -0.040 nan 4.420 nan 0.000 0.218 327 P C 0.100 177.445 177.300 0.076 0.000 1.149 327 P CA 1.232 64.375 63.100 0.072 0.000 0.817 327 P CB 0.089 31.803 31.700 0.024 0.000 0.785 328 S N 0.457 116.196 115.700 0.066 0.000 2.622 328 S HA 0.497 4.967 4.470 -0.000 0.000 0.283 328 S C -0.356 174.286 174.600 0.069 0.000 1.197 328 S CA -0.607 57.597 58.200 0.007 0.000 1.146 328 S CB -0.244 62.937 63.200 -0.033 0.000 1.007 328 S HN 0.110 nan 8.310 nan 0.000 0.478 329 F N -0.329 119.587 119.950 -0.057 0.000 2.593 329 F HA 0.902 5.429 4.527 0.000 0.000 0.320 329 F C -0.385 175.389 175.800 -0.043 0.000 1.060 329 F CA -0.945 57.029 58.000 -0.044 0.000 0.940 329 F CB 1.507 40.487 39.000 -0.033 0.000 1.268 329 F HN 0.169 nan 8.300 nan 0.000 0.475 330 S N 3.312 119.065 115.700 0.088 0.000 2.385 330 S HA 0.337 4.807 4.470 -0.000 0.000 0.191 330 S C -1.281 173.410 174.600 0.153 0.000 1.196 330 S CA -0.439 57.748 58.200 -0.021 0.000 1.178 330 S CB 0.696 63.896 63.200 -0.000 0.000 1.258 330 S HN 0.787 nan 8.310 nan 0.000 0.430 331 L N 2.763 124.113 121.223 0.211 0.000 2.395 331 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 331 L C -0.283 176.647 176.870 0.100 0.000 1.133 331 L CA 0.770 55.726 54.840 0.193 0.000 0.812 331 L CB 1.063 43.258 42.059 0.226 0.000 1.125 331 L HN 0.496 nan 8.230 nan 0.000 0.452 332 S N 5.143 120.943 115.700 0.167 0.000 2.614 332 S HA 0.616 5.085 4.470 -0.000 0.000 0.288 332 S C -0.882 173.853 174.600 0.225 0.000 1.137 332 S CA -0.633 57.644 58.200 0.129 0.000 0.992 332 S CB 1.126 64.470 63.200 0.239 0.000 1.026 332 S HN 0.508 nan 8.310 nan 0.000 0.486 333 L N 3.243 124.488 121.223 0.035 0.000 2.309 333 L HA 0.681 5.020 4.340 -0.000 0.000 0.282 333 L C -1.117 175.701 176.870 -0.087 0.000 1.036 333 L CA -0.524 54.397 54.840 0.135 0.000 0.806 333 L CB 0.571 42.727 42.059 0.161 0.000 1.220 333 L HN 0.508 nan 8.230 nan 0.000 0.429 334 F N 0.128 120.132 119.950 0.091 0.000 2.593 334 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 334 F C 0.550 176.387 175.800 0.062 0.000 1.060 334 F CA -0.464 57.579 58.000 0.073 0.000 0.940 334 F CB 2.191 41.236 39.000 0.076 0.000 1.268 334 F HN 0.390 nan 8.300 nan 0.000 0.475 335 S N -0.164 115.672 115.700 0.226 0.000 2.718 335 S HA 0.219 4.689 4.470 -0.000 0.000 0.292 335 S C 0.783 175.463 174.600 0.133 0.000 1.125 335 S CA -0.414 57.870 58.200 0.140 0.000 1.013 335 S CB 0.764 64.021 63.200 0.095 0.000 1.192 335 S HN 0.664 nan 8.310 nan 0.000 0.535 336 D N 1.099 121.555 120.400 0.093 0.000 2.123 336 D HA 0.031 4.671 4.640 -0.000 0.000 0.196 336 D C 1.016 177.370 176.300 0.090 0.000 0.992 336 D CA 1.026 55.079 54.000 0.089 0.000 0.833 336 D CB -0.881 39.969 40.800 0.083 0.000 0.954 336 D HN 0.608 nan 8.370 nan 0.000 0.455 337 G N 0.908 109.758 108.800 0.083 0.000 2.369 337 G HA2 0.077 4.036 3.960 -0.000 0.000 0.287 337 G HA3 0.077 4.036 3.960 -0.000 0.000 0.287 337 G C 0.668 175.628 174.900 0.100 0.000 1.009 337 G CA -0.246 44.899 45.100 0.075 0.000 1.393 337 G HN 0.286 nan 8.290 nan 0.000 0.432 338 I N 2.541 123.160 120.570 0.081 0.000 3.864 338 I HA 0.164 4.334 4.170 -0.000 0.000 0.326 338 I C -0.042 176.113 176.117 0.065 0.000 1.444 338 I CA -0.130 61.214 61.300 0.074 0.000 1.195 338 I CB 0.060 38.092 38.000 0.054 0.000 1.124 338 I HN 0.253 nan 8.210 nan 0.000 0.407 339 L N 2.193 123.459 121.223 0.072 0.000 2.376 339 L HA 0.566 4.906 4.340 -0.000 0.000 0.275 339 L C -1.360 175.562 176.870 0.086 0.000 0.987 339 L CA -0.255 54.626 54.840 0.067 0.000 0.828 339 L CB 1.339 43.426 42.059 0.047 0.000 1.249 339 L HN 0.065 nan 8.230 nan 0.000 0.409 340 D N 3.724 124.190 120.400 0.110 0.000 2.756 340 D HA 0.434 5.074 4.640 -0.000 0.000 0.226 340 D C -0.256 176.143 176.300 0.164 0.000 1.186 340 D CA -0.562 53.523 54.000 0.142 0.000 0.845 340 D CB 1.504 42.424 40.800 0.201 0.000 1.610 340 D HN 0.315 nan 8.370 nan 0.000 0.465 346 T N -1.980 112.584 114.554 0.018 0.000 8.650 346 T HA -0.191 4.158 4.350 -0.000 0.000 0.321 346 T C -0.001 174.709 174.700 0.017 0.000 2.013 346 T CA 1.793 63.904 62.100 0.018 0.000 3.192 346 T CB -1.354 67.524 68.868 0.016 0.000 2.061 346 T HN 1.898 nan 8.240 nan 0.000 1.035 347 L N 2.666 123.899 121.223 0.016 0.000 2.282 347 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 347 L C 1.290 178.171 176.870 0.019 0.000 1.075 347 L CA 0.125 54.975 54.840 0.016 0.000 0.839 347 L CB 0.862 42.930 42.059 0.014 0.000 1.219 347 L HN 0.238 nan 8.230 nan 0.000 0.434 348 K N 3.575 123.987 120.400 0.020 0.000 2.097 348 K HA -0.288 4.032 4.320 -0.000 0.000 0.214 348 K C 1.431 178.048 176.600 0.028 0.000 1.052 348 K CA 2.618 58.919 56.287 0.024 0.000 0.932 348 K CB -0.141 32.372 32.500 0.021 0.000 0.716 348 K HN 0.801 nan 8.250 nan 0.000 0.455 349 E N 0.170 120.386 120.200 0.026 0.000 2.077 349 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 349 E C 1.642 178.264 176.600 0.037 0.000 0.989 349 E CA 1.044 57.464 56.400 0.032 0.000 0.800 349 E CB -0.165 29.552 29.700 0.027 0.000 0.746 349 E HN 0.226 nan 8.360 nan 0.000 0.452 350 K N 0.629 121.044 120.400 0.026 0.000 2.147 350 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 350 K C 1.899 178.512 176.600 0.022 0.000 1.049 350 K CA 1.223 57.523 56.287 0.021 0.000 0.936 350 K CB -0.128 32.381 32.500 0.014 0.000 0.722 350 K HN 0.139 nan 8.250 nan 0.000 0.446 351 E N 0.536 120.752 120.200 0.026 0.000 2.418 351 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 351 E C 1.373 177.997 176.600 0.041 0.000 1.026 351 E CA 0.570 56.985 56.400 0.025 0.000 0.862 351 E CB 0.033 29.749 29.700 0.027 0.000 0.799 351 E HN 0.273 nan 8.360 nan 0.000 0.518 352 A N -0.604 122.258 122.820 0.070 0.000 2.044 352 A HA 0.210 4.530 4.320 -0.000 0.000 0.213 352 A C 2.304 180.011 177.584 0.205 0.000 1.169 352 A CA 1.075 53.203 52.037 0.152 0.000 0.724 352 A CB -0.403 18.675 19.000 0.130 0.000 0.840 352 A HN 0.284 nan 8.150 nan 0.000 0.463 353 S N -0.745 115.006 115.700 0.086 0.000 2.527 353 S HA 0.284 4.754 4.470 -0.000 0.000 0.222 353 S C 1.729 176.292 174.600 -0.060 0.000 0.985 353 S CA 0.967 59.173 58.200 0.010 0.000 0.921 353 S CB -0.183 63.023 63.200 0.011 0.000 0.772 353 S HN 0.249 nan 8.310 nan 0.000 0.529 354 L N 1.151 122.346 121.223 -0.047 0.000 2.127 354 L HA 0.192 4.532 4.340 -0.000 0.000 0.203 354 L C -1.242 175.545 176.870 -0.139 0.000 1.080 354 L CA 1.163 55.957 54.840 -0.078 0.000 0.768 354 L CB -0.706 41.324 42.059 -0.049 0.000 0.924 354 L HN 0.036 nan 8.230 nan 0.000 0.444 355 P HA -0.201 nan 4.420 nan 0.000 0.216 355 P C 1.116 178.215 177.300 -0.335 0.000 1.150 355 P CA 1.569 64.496 63.100 -0.289 0.000 0.837 355 P CB -0.108 31.382 31.700 -0.349 0.000 0.786 356 E N -1.098 118.885 120.200 -0.362 0.000 2.274 356 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 356 E C 2.149 178.617 176.600 -0.220 0.000 0.996 356 E CA 1.134 57.312 56.400 -0.371 0.000 0.840 356 E CB -0.962 28.407 29.700 -0.551 0.000 0.772 356 E HN 0.228 nan 8.360 nan 0.000 0.491 357 Q N 1.256 120.942 119.800 -0.190 0.000 2.226 357 Q HA 0.193 4.533 4.340 -0.000 0.000 0.199 357 Q C 2.173 178.070 176.000 -0.172 0.000 0.945 357 Q CA 0.938 56.661 55.803 -0.133 0.000 0.861 357 Q CB -0.560 28.121 28.738 -0.095 0.000 0.953 357 Q HN 0.214 nan 8.270 nan 0.000 0.490 358 V N 0.191 119.987 119.914 -0.196 0.000 2.719 358 V HA 0.140 4.259 4.120 -0.000 0.000 0.252 358 V C 2.511 178.434 176.094 -0.285 0.000 1.065 358 V CA 1.705 63.876 62.300 -0.215 0.000 1.086 358 V CB -0.323 31.389 31.823 -0.186 0.000 0.700 358 V HN 0.684 nan 8.190 nan 0.000 0.467 359 A N -0.474 122.155 122.820 -0.319 0.000 2.014 359 A HA 0.148 4.468 4.320 -0.000 0.000 0.218 359 A C 2.275 179.417 177.584 -0.738 0.000 1.163 359 A CA 1.587 53.400 52.037 -0.374 0.000 0.652 359 A CB -0.508 18.332 19.000 -0.266 0.000 0.808 359 A HN 0.664 nan 8.150 nan 0.000 0.449 360 A N 0.219 122.564 122.820 -0.792 0.000 1.826 360 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 360 A C 2.509 179.802 177.584 -0.485 0.000 1.212 360 A CA 1.818 53.163 52.037 -1.153 0.000 0.605 360 A CB -1.330 17.587 19.000 -0.138 0.000 0.861 360 A HN 1.086 nan 8.150 nan 0.000 0.447 361 A N -0.456 122.235 122.820 -0.215 0.000 2.032 361 A HA 0.239 4.559 4.320 -0.000 0.000 0.221 361 A C 1.507 179.000 177.584 -0.151 0.000 1.165 361 A CA 1.506 53.475 52.037 -0.113 0.000 0.645 361 A CB -1.248 17.695 19.000 -0.096 0.000 0.807 361 A HN 0.926 nan 8.150 nan 0.000 0.453 362 G N -1.200 107.453 108.800 -0.246 0.000 2.400 362 G HA2 0.469 4.429 3.960 -0.000 0.000 0.301 362 G HA3 0.469 4.429 3.960 -0.000 0.000 0.301 362 G C 0.427 175.202 174.900 -0.208 0.000 1.154 362 G CA -0.074 44.887 45.100 -0.232 0.000 0.852 362 G HN 0.698 nan 8.290 nan 0.000 0.511 363 G N 0.444 109.166 108.800 -0.130 0.000 2.192 363 G HA2 0.257 4.217 3.960 -0.000 0.000 0.258 363 G HA3 0.257 4.217 3.960 -0.000 0.000 0.258 363 G C 0.979 175.815 174.900 -0.106 0.000 1.185 363 G CA 0.178 45.227 45.100 -0.086 0.000 0.976 363 G HN 0.576 nan 8.290 nan 0.000 0.446 364 T N 3.367 117.866 114.554 -0.091 0.000 3.155 364 T HA -0.008 4.342 4.350 -0.000 0.000 0.264 364 T C 1.261 175.921 174.700 -0.067 0.000 1.160 364 T CA 0.303 62.352 62.100 -0.085 0.000 1.075 364 T CB -0.216 68.653 68.868 0.002 0.000 0.921 364 T HN 0.309 nan 8.240 nan 0.000 0.533 365 L N 1.293 122.477 121.223 -0.066 0.000 2.439 365 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 365 L C 1.420 178.251 176.870 -0.066 0.000 1.179 365 L CA -0.398 54.399 54.840 -0.071 0.000 0.828 365 L CB 0.458 42.482 42.059 -0.058 0.000 1.106 365 L HN -0.018 nan 8.230 nan 0.000 0.467 366 D N 1.938 122.292 120.400 -0.077 0.000 2.182 366 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 366 D C 1.898 178.176 176.300 -0.036 0.000 0.986 366 D CA 1.574 55.535 54.000 -0.066 0.000 0.847 366 D CB 0.105 40.857 40.800 -0.079 0.000 0.942 366 D HN 0.822 nan 8.370 nan 0.000 0.467 367 G N 0.751 109.530 108.800 -0.034 0.000 2.586 367 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 367 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 367 G C 1.512 176.418 174.900 0.010 0.000 1.216 367 G CA 1.126 46.218 45.100 -0.014 0.000 0.786 367 G HN 0.309 nan 8.290 nan 0.000 0.583 368 L N 1.317 122.544 121.223 0.006 0.000 2.027 368 L HA 0.133 4.473 4.340 -0.000 0.000 0.206 368 L C 3.308 180.216 176.870 0.063 0.000 1.074 368 L CA 2.891 57.750 54.840 0.033 0.000 0.745 368 L CB -0.980 41.072 42.059 -0.012 0.000 0.898 368 L HN 0.302 nan 8.230 nan 0.000 0.433 369 R N -0.018 120.490 120.500 0.013 0.000 2.073 369 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 369 R C 2.241 178.590 176.300 0.081 0.000 1.134 369 R CA 2.039 58.160 56.100 0.034 0.000 0.952 369 R CB -1.642 28.653 30.300 -0.008 0.000 0.850 369 R HN 0.790 nan 8.270 nan 0.000 0.433 370 Q N -0.118 119.707 119.800 0.041 0.000 2.020 370 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 370 Q C 2.226 178.263 176.000 0.062 0.000 0.982 370 Q CA 2.236 58.061 55.803 0.037 0.000 0.838 370 Q CB -0.420 28.322 28.738 0.007 0.000 0.899 370 Q HN 0.411 nan 8.270 nan 0.000 0.423 371 V N 0.230 120.185 119.914 0.068 0.000 2.407 371 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 371 V C 1.905 178.048 176.094 0.080 0.000 1.055 371 V CA 2.000 64.335 62.300 0.060 0.000 1.049 371 V CB -0.526 31.330 31.823 0.054 0.000 0.662 371 V HN 0.584 nan 8.190 nan 0.000 0.455 372 F N 1.264 121.211 119.950 -0.004 0.000 2.456 372 F HA 0.308 4.835 4.527 0.000 0.000 0.298 372 F C 1.602 177.407 175.800 0.008 0.000 1.104 372 F CA 0.394 58.394 58.000 0.000 0.000 1.435 372 F CB -0.536 38.464 39.000 -0.000 0.000 1.078 372 F HN 0.265 nan 8.300 nan 0.000 0.546 377 L N 0.550 121.764 121.223 -0.016 0.000 2.393 377 L HA 0.891 5.231 4.340 -0.000 0.000 0.260 377 L C 0.731 177.595 176.870 -0.011 0.000 1.002 377 L CA -0.588 54.242 54.840 -0.017 0.000 0.818 377 L CB 2.040 44.087 42.059 -0.020 0.000 1.369 377 L HN 0.664 nan 8.230 nan 0.000 0.412 378 A N 1.907 124.721 122.820 -0.010 0.000 1.898 378 A HA 0.017 4.336 4.320 -0.000 0.000 0.216 378 A C 0.548 178.126 177.584 -0.009 0.000 1.181 378 A CA 1.230 53.263 52.037 -0.007 0.000 0.620 378 A CB -0.318 18.679 19.000 -0.004 0.000 0.819 378 A HN 0.761 nan 8.150 nan 0.000 0.442 382 D N 1.304 121.601 120.400 -0.171 0.000 2.228 382 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 382 D C -0.741 175.475 176.300 -0.140 0.000 0.995 382 D CA 0.506 54.401 54.000 -0.176 0.000 0.903 382 D CB 2.210 42.995 40.800 -0.025 0.000 1.205 382 D HN 0.319 nan 8.370 nan 0.000 0.459 383 D N 1.201 121.534 120.400 -0.112 0.000 2.399 383 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 383 D C 0.070 176.373 176.300 0.006 0.000 1.133 383 D CA 0.149 54.124 54.000 -0.042 0.000 0.890 383 D CB 0.624 41.426 40.800 0.003 0.000 1.201 383 D HN 0.414 nan 8.370 nan 0.000 0.432 384 I N 0.217 120.797 120.570 0.017 0.000 2.436 384 I HA 0.622 4.792 4.170 -0.000 0.000 0.289 384 I C -0.465 175.673 176.117 0.034 0.000 1.010 384 I CA -0.568 60.757 61.300 0.042 0.000 1.098 384 I CB 1.391 39.424 38.000 0.055 0.000 1.266 384 I HN 0.640 nan 8.210 nan 0.000 0.434 385 A N 8.343 131.182 122.820 0.031 0.000 2.422 385 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 385 A C -1.680 175.875 177.584 -0.049 0.000 1.041 385 A CA -0.532 51.505 52.037 0.000 0.000 0.708 385 A CB 1.411 20.412 19.000 0.002 0.000 1.257 385 A HN 0.668 nan 8.150 nan 0.000 0.414 386 L N 2.316 123.479 121.223 -0.100 0.000 2.408 386 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 386 L C -1.233 175.540 176.870 -0.161 0.000 0.986 386 L CA -0.900 53.783 54.840 -0.262 0.000 0.820 386 L CB 2.001 43.806 42.059 -0.423 0.000 1.303 386 L HN 0.644 nan 8.230 nan 0.000 0.411 387 L N 3.679 124.794 121.223 -0.180 0.000 2.356 387 L HA 0.725 5.064 4.340 -0.000 0.000 0.277 387 L C -1.104 175.671 176.870 -0.159 0.000 0.996 387 L CA -0.381 54.404 54.840 -0.092 0.000 0.822 387 L CB 2.053 44.111 42.059 -0.002 0.000 1.256 387 L HN 0.297 nan 8.230 nan 0.000 0.413 388 V N 5.986 125.799 119.914 -0.168 0.000 2.444 388 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 388 V C -0.730 175.217 176.094 -0.245 0.000 1.022 388 V CA -0.535 61.658 62.300 -0.179 0.000 0.850 388 V CB 1.632 33.359 31.823 -0.160 0.000 0.992 388 V HN 0.680 nan 8.190 nan 0.000 0.426 389 L N 6.025 127.089 121.223 -0.265 0.000 2.295 389 L HA 0.729 5.069 4.340 -0.000 0.000 0.281 389 L C 0.164 176.786 176.870 -0.413 0.000 1.018 389 L CA 0.295 54.905 54.840 -0.384 0.000 0.841 389 L CB 1.487 43.321 42.059 -0.376 0.000 1.218 389 L HN 0.733 nan 8.230 nan 0.000 0.424 390 S N 5.536 120.896 115.700 -0.566 0.000 2.519 390 S HA 0.817 5.287 4.470 -0.000 0.000 0.309 390 S C -0.601 173.499 174.600 -0.834 0.000 1.100 390 S CA -0.838 56.955 58.200 -0.678 0.000 1.059 390 S CB 1.624 64.588 63.200 -0.393 0.000 1.008 390 S HN 0.826 nan 8.310 nan 0.000 0.478 391 R N 2.179 121.938 120.500 -1.234 0.000 2.651 391 R HA 0.367 4.707 4.340 -0.000 0.000 0.278 391 R C 0.205 176.212 176.300 -0.488 0.000 1.010 391 R CA -0.585 55.064 56.100 -0.752 0.000 0.896 391 R CB 1.067 31.030 30.300 -0.561 0.000 1.211 391 R HN 0.769 nan 8.270 nan 0.000 0.456 392 N N 3.077 121.636 118.700 -0.234 0.000 2.216 392 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 392 N C 0.388 175.759 175.510 -0.231 0.000 1.017 392 N CA 0.859 53.785 53.050 -0.206 0.000 0.861 392 N CB -0.048 38.368 38.487 -0.118 0.000 0.986 392 N HN 0.368 nan 8.380 nan 0.000 0.428 393 L N 0.000 121.099 121.223 -0.207 0.000 2.949 393 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 393 L CA 0.000 54.736 54.840 -0.174 0.000 0.813 393 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502