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 1mu9_1_B DATA FIRST_RESID 159 DATA SEQUENCE DKGNPFQFYL TRVSGVKPKY NSGALHIKDI LSPLFGTLVS SAQFNYCFDV DATA SEQUENCE DWLVKQYPPE FRKKPILLVH GDKREAKAHL HAQAKPYENI SLCQAKLDIA DATA SEQUENCE FGTHHTKMML LLYEEGLRVV IHTSNLIHAD WHQKTQGIWL SPLYPRIADG DATA SEQUENCE THKSGESPTH FKANLISYLT AYNAPSLKEW IDVIHKHDLS ETNVYLIGST DATA SEQUENCE PGRFQGSQKD NWGHFRLKKL LKDHASSMPN AESWPVVGQF SSVGSLGADE DATA SEQUENCE SKWLCSEFKE SMLTLGXXXX XXXXXSVPLY LIYPSVENVR TSLEGYPAGG DATA SEQUENCE SLPYSIQTAE KQNWLHSYFH KWSAETSGRS NAMPHIKTYM RPSPDFSKIA DATA SEQUENCE WFLVTSANLS KAAWGALEKN GTQLMIRSYE LGVLFLPSAL GLDSFKVKQK DATA SEQUENCE FXXXXXXXMA TFPVPYDLPP ELYGSKDRPW IWNIPYVKAP DTHGNMWVPS 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 159 D HA 0.000 nan 4.640 nan 0.000 0.175 159 D C 0.000 176.301 176.300 0.002 0.000 2.045 159 D CA 0.000 54.035 54.000 0.059 0.000 0.868 159 D CB 0.000 40.818 40.800 0.030 0.000 0.688 160 K N 2.220 122.604 120.400 -0.027 0.000 3.443 160 K HA 0.317 4.636 4.320 -0.001 0.000 0.290 160 K C 0.929 177.499 176.600 -0.049 0.000 0.785 160 K CA 1.227 57.486 56.287 -0.046 0.000 1.004 160 K CB -0.856 31.615 32.500 -0.049 0.000 1.084 160 K HN 0.520 nan 8.250 nan 0.000 0.366 161 G N -0.095 108.673 108.800 -0.054 0.000 3.732 161 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 161 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 161 G C -0.723 174.122 174.900 -0.092 0.000 0.903 161 G CA -0.472 44.590 45.100 -0.064 0.000 0.896 161 G HN 0.475 nan 8.290 nan 0.000 0.685 162 N N 1.688 120.330 118.700 -0.095 0.000 2.468 162 N HA 0.168 4.907 4.740 -0.001 0.000 0.265 162 N C -0.864 174.534 175.510 -0.187 0.000 1.199 162 N CA -0.566 52.395 53.050 -0.149 0.000 0.928 162 N CB 1.944 40.354 38.487 -0.128 0.000 1.059 162 N HN 0.035 nan 8.380 nan 0.000 0.467 163 P HA -0.014 nan 4.420 nan 0.000 0.225 163 P C 0.764 177.880 177.300 -0.306 0.000 1.156 163 P CA 0.913 63.779 63.100 -0.391 0.000 0.787 163 P CB 0.063 31.378 31.700 -0.641 0.000 0.802 164 F N -0.270 119.668 119.950 -0.020 0.000 2.262 164 F HA 0.112 4.638 4.527 -0.001 0.000 0.292 164 F C 1.295 177.243 175.800 0.247 0.000 1.081 164 F CA 0.400 58.415 58.000 0.025 0.000 1.355 164 F CB -1.203 37.522 39.000 -0.459 0.000 1.069 164 F HN -0.197 nan 8.300 nan 0.000 0.506 165 Q N -0.295 119.609 119.800 0.173 0.000 2.453 165 Q HA -0.256 4.084 4.340 -0.001 0.000 0.294 165 Q C -0.581 175.594 176.000 0.291 0.000 1.295 165 Q CA 0.684 56.584 55.803 0.162 0.000 0.853 165 Q CB -2.381 26.463 28.738 0.177 0.000 1.193 165 Q HN 0.531 nan 8.270 nan 0.000 0.461 166 F N 0.568 120.425 119.950 -0.155 0.000 2.411 166 F HA 0.528 5.055 4.527 -0.001 0.000 0.352 166 F C -0.466 175.177 175.800 -0.261 0.000 1.123 166 F CA -0.806 57.199 58.000 0.007 0.000 1.044 166 F CB 0.735 39.600 39.000 -0.225 0.000 1.135 166 F HN -0.030 nan 8.300 nan 0.000 0.461 167 Y N 5.132 125.251 120.300 -0.301 0.000 2.602 167 Y HA 0.611 5.161 4.550 -0.001 0.000 0.342 167 Y C -0.729 174.971 175.900 -0.333 0.000 1.029 167 Y CA -1.115 56.842 58.100 -0.239 0.000 1.080 167 Y CB 1.726 40.173 38.460 -0.021 0.000 1.284 167 Y HN 0.386 nan 8.280 nan 0.000 0.485 168 L N 1.244 122.466 121.223 -0.002 0.000 2.334 168 L HA 0.586 4.926 4.340 -0.001 0.000 0.272 168 L C 0.215 177.113 176.870 0.045 0.000 1.020 168 L CA -1.051 53.747 54.840 -0.071 0.000 0.812 168 L CB 1.824 43.761 42.059 -0.203 0.000 1.264 168 L HN 0.753 nan 8.230 nan 0.000 0.439 169 T N -1.203 113.360 114.554 0.015 0.000 2.828 169 T HA 0.223 4.572 4.350 -0.001 0.000 0.290 169 T C 0.154 174.918 174.700 0.107 0.000 1.019 169 T CA -0.745 61.409 62.100 0.090 0.000 1.031 169 T CB 1.087 69.961 68.868 0.010 0.000 1.001 169 T HN 0.563 nan 8.240 nan 0.000 0.531 170 R N 0.419 121.035 120.500 0.193 0.000 2.543 170 R HA 0.412 4.751 4.340 -0.001 0.000 0.277 170 R C -1.270 175.091 176.300 0.101 0.000 1.074 170 R CA -0.417 55.772 56.100 0.148 0.000 1.076 170 R CB 0.248 30.653 30.300 0.175 0.000 0.993 170 R HN 0.554 nan 8.270 nan 0.000 0.459 171 V N 3.548 123.484 119.914 0.037 0.000 2.409 171 V HA 0.164 4.284 4.120 -0.001 0.000 0.291 171 V C -0.350 175.706 176.094 -0.063 0.000 1.020 171 V CA -0.652 61.630 62.300 -0.031 0.000 0.848 171 V CB 1.887 33.684 31.823 -0.044 0.000 0.990 171 V HN 0.845 nan 8.190 nan 0.000 0.430 172 S N 3.615 119.217 115.700 -0.163 0.000 2.488 172 S HA 0.487 4.956 4.470 -0.001 0.000 0.278 172 S C 1.164 175.696 174.600 -0.115 0.000 1.259 172 S CA 0.629 58.741 58.200 -0.147 0.000 1.061 172 S CB 0.706 63.764 63.200 -0.238 0.000 0.910 172 S HN 1.450 nan 8.310 nan 0.000 0.491 173 G N 1.500 110.279 108.800 -0.036 0.000 2.231 173 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.206 173 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.206 173 G C 0.150 175.055 174.900 0.008 0.000 0.996 173 G CA -0.181 44.910 45.100 -0.014 0.000 0.645 173 G HN 1.214 nan 8.290 nan 0.000 0.498 174 V N -1.215 118.713 119.914 0.024 0.000 3.036 174 V HA 0.764 4.883 4.120 -0.001 0.000 0.308 174 V C 0.770 176.934 176.094 0.116 0.000 1.070 174 V CA -1.137 61.214 62.300 0.084 0.000 1.056 174 V CB 1.201 33.085 31.823 0.101 0.000 1.084 174 V HN 0.282 nan 8.190 nan 0.000 0.471 175 K N 3.250 123.760 120.400 0.183 0.000 2.436 175 K HA 0.214 4.533 4.320 -0.001 0.000 0.275 175 K C -1.405 175.212 176.600 0.028 0.000 0.999 175 K CA -0.717 55.616 56.287 0.077 0.000 0.980 175 K CB 0.672 33.182 32.500 0.018 0.000 0.919 175 K HN 0.621 nan 8.250 nan 0.000 0.484 176 P HA -0.304 nan 4.420 nan 0.000 0.217 176 P C 0.600 177.863 177.300 -0.062 0.000 1.151 176 P CA 1.738 64.825 63.100 -0.021 0.000 0.849 176 P CB 0.070 31.753 31.700 -0.028 0.000 0.787 177 K N -1.058 119.236 120.400 -0.175 0.000 2.360 177 K HA -0.147 4.173 4.320 -0.001 0.000 0.201 177 K C 1.345 177.796 176.600 -0.249 0.000 1.046 177 K CA 1.227 57.360 56.287 -0.256 0.000 0.945 177 K CB -0.754 31.514 32.500 -0.387 0.000 0.750 177 K HN 0.135 nan 8.250 nan 0.000 0.464 178 Y N 0.837 121.148 120.300 0.018 0.000 2.466 178 Y HA 0.168 4.718 4.550 -0.001 0.000 0.272 178 Y C 1.126 177.043 175.900 0.028 0.000 1.169 178 Y CA -0.064 58.048 58.100 0.020 0.000 1.285 178 Y CB 0.207 38.666 38.460 -0.002 0.000 1.078 178 Y HN 0.173 nan 8.280 nan 0.000 0.523 179 N N -1.305 117.475 118.700 0.134 0.000 2.184 179 N HA -0.020 4.719 4.740 -0.001 0.000 0.206 179 N C 1.751 177.315 175.510 0.089 0.000 1.151 179 N CA 0.769 53.882 53.050 0.106 0.000 0.878 179 N CB 0.160 38.692 38.487 0.076 0.000 1.014 179 N HN 0.263 nan 8.380 nan 0.000 0.512 180 S N -0.489 115.253 115.700 0.070 0.000 2.356 180 S HA -0.056 4.413 4.470 -0.001 0.000 0.223 180 S C 1.643 176.296 174.600 0.088 0.000 1.032 180 S CA 1.263 59.496 58.200 0.056 0.000 1.005 180 S CB -0.630 62.583 63.200 0.021 0.000 0.867 180 S HN 0.205 nan 8.310 nan 0.000 0.449 181 G N 0.810 109.686 108.800 0.127 0.000 3.820 181 G HA2 0.654 4.613 3.960 -0.001 0.000 0.293 181 G HA3 0.654 4.613 3.960 -0.001 0.000 0.293 181 G C -0.033 175.029 174.900 0.269 0.000 1.152 181 G CA 0.086 45.294 45.100 0.180 0.000 0.921 181 G HN 0.778 nan 8.290 nan 0.000 0.544 182 A N 0.080 123.021 122.820 0.202 0.000 2.299 182 A HA 0.909 5.229 4.320 -0.001 0.000 0.332 182 A C -0.732 176.941 177.584 0.149 0.000 1.131 182 A CA -0.567 51.590 52.037 0.201 0.000 0.844 182 A CB 1.240 20.330 19.000 0.150 0.000 1.251 182 A HN 0.275 nan 8.150 nan 0.000 0.486 183 L N 0.704 122.012 121.223 0.141 0.000 2.386 183 L HA 0.426 4.766 4.340 -0.001 0.000 0.271 183 L C -0.394 176.613 176.870 0.229 0.000 0.993 183 L CA -0.717 54.187 54.840 0.106 0.000 0.819 183 L CB 2.035 44.085 42.059 -0.015 0.000 1.294 183 L HN 0.952 nan 8.230 nan 0.000 0.414 184 H N 1.355 120.475 119.070 0.083 0.000 2.508 184 H HA 0.298 4.854 4.556 -0.001 0.000 0.344 184 H C 0.717 175.988 175.328 -0.095 0.000 1.192 184 H CA -0.172 55.949 56.048 0.121 0.000 1.290 184 H CB 1.579 31.364 29.762 0.039 0.000 1.571 184 H HN 0.629 nan 8.280 nan 0.000 0.555 185 I N 1.877 121.804 120.570 -1.071 0.000 2.335 185 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 185 I C 1.589 177.251 176.117 -0.759 0.000 1.129 185 I CA 1.394 61.961 61.300 -1.221 0.000 1.402 185 I CB -0.105 36.713 38.000 -1.970 0.000 1.069 185 I HN 0.645 nan 8.210 nan 0.000 0.424 186 K N 0.559 120.648 120.400 -0.518 0.000 2.152 186 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 186 K C 1.630 178.083 176.600 -0.245 0.000 1.048 186 K CA 1.761 57.892 56.287 -0.261 0.000 0.933 186 K CB -0.181 32.315 32.500 -0.007 0.000 0.721 186 K HN 0.482 nan 8.250 nan 0.000 0.447 187 D N 0.829 121.108 120.400 -0.203 0.000 2.117 187 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 187 D C 1.932 177.861 176.300 -0.618 0.000 0.982 187 D CA 1.018 54.879 54.000 -0.232 0.000 0.828 187 D CB -0.103 40.636 40.800 -0.102 0.000 0.967 187 D HN 0.218 nan 8.370 nan 0.000 0.464 188 I N 0.788 120.926 120.570 -0.719 0.000 2.286 188 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 188 I C 2.064 177.620 176.117 -0.936 0.000 1.115 188 I CA 0.823 61.467 61.300 -1.094 0.000 1.392 188 I CB -0.072 37.569 38.000 -0.598 0.000 1.065 188 I HN -0.072 nan 8.210 nan 0.000 0.418 189 L N 0.354 121.227 121.223 -0.583 0.000 2.591 189 L HA 0.076 4.416 4.340 -0.001 0.000 0.228 189 L C 1.309 178.119 176.870 -0.100 0.000 1.133 189 L CA -0.303 54.324 54.840 -0.356 0.000 0.880 189 L CB -0.368 41.358 42.059 -0.555 0.000 1.033 189 L HN 0.219 nan 8.230 nan 0.000 0.450 190 S N 0.092 115.695 115.700 -0.160 0.000 2.579 190 S HA 0.150 4.620 4.470 -0.001 0.000 0.275 190 S C -1.487 173.231 174.600 0.197 0.000 1.345 190 S CA -1.003 57.205 58.200 0.012 0.000 1.031 190 S CB 1.056 64.254 63.200 -0.004 0.000 0.892 190 S HN -0.087 nan 8.310 nan 0.000 0.529 191 P HA -0.049 nan 4.420 nan 0.000 0.221 191 P C 1.195 178.591 177.300 0.161 0.000 1.145 191 P CA 0.972 64.238 63.100 0.277 0.000 0.795 191 P CB -0.094 31.651 31.700 0.075 0.000 0.775 192 L N -3.150 118.157 121.223 0.139 0.000 2.275 192 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 192 L C 1.853 178.748 176.870 0.042 0.000 1.119 192 L CA 1.033 55.922 54.840 0.081 0.000 0.790 192 L CB -0.703 41.405 42.059 0.082 0.000 0.919 192 L HN -0.057 nan 8.230 nan 0.000 0.443 193 F N -0.191 119.677 119.950 -0.136 0.000 2.664 193 F HA 0.278 4.805 4.527 -0.001 0.000 0.296 193 F C 1.341 176.787 175.800 -0.591 0.000 1.125 193 F CA 0.357 58.212 58.000 -0.241 0.000 1.444 193 F CB 0.208 39.132 39.000 -0.127 0.000 1.114 193 F HN 0.034 nan 8.300 nan 0.000 0.576 194 G N -1.065 107.494 108.800 -0.401 0.000 2.350 194 G HA2 0.158 4.118 3.960 -0.001 0.000 0.304 194 G HA3 0.158 4.118 3.960 -0.001 0.000 0.304 194 G C -1.137 173.590 174.900 -0.289 0.000 1.421 194 G CA -1.117 43.501 45.100 -0.803 0.000 0.934 194 G HN -0.239 nan 8.290 nan 0.000 0.632 195 T N 1.697 116.197 114.554 -0.090 0.000 2.794 195 T HA 0.397 4.746 4.350 -0.001 0.000 0.304 195 T C 0.510 175.169 174.700 -0.069 0.000 0.973 195 T CA -0.189 61.934 62.100 0.040 0.000 0.972 195 T CB 0.771 69.703 68.868 0.106 0.000 0.952 195 T HN 0.573 nan 8.240 nan 0.000 0.509 196 L N 5.201 126.036 121.223 -0.647 0.000 2.513 196 L HA 0.083 4.423 4.340 -0.001 0.000 0.272 196 L C 1.067 177.738 176.870 -0.331 0.000 1.187 196 L CA 0.703 55.256 54.840 -0.479 0.000 0.895 196 L CB 0.538 42.121 42.059 -0.793 0.000 1.147 196 L HN 0.471 nan 8.230 nan 0.000 0.483 197 V N 2.471 122.315 119.914 -0.115 0.000 2.922 197 V HA 0.268 4.388 4.120 -0.001 0.000 0.242 197 V C 0.530 176.607 176.094 -0.028 0.000 1.094 197 V CA 1.088 63.356 62.300 -0.053 0.000 1.106 197 V CB 0.386 32.204 31.823 -0.009 0.000 0.799 197 V HN 0.950 nan 8.190 nan 0.000 0.474 198 S N -0.681 115.028 115.700 0.015 0.000 2.615 198 S HA 0.679 5.148 4.470 -0.001 0.000 0.268 198 S C -0.806 173.952 174.600 0.263 0.000 1.146 198 S CA -0.021 58.245 58.200 0.110 0.000 0.818 198 S CB 2.124 65.382 63.200 0.098 0.000 1.111 198 S HN 0.651 nan 8.310 nan 0.000 0.465 199 S N -0.051 115.841 115.700 0.319 0.000 2.570 199 S HA 0.906 5.375 4.470 -0.001 0.000 0.270 199 S C -0.914 173.756 174.600 0.116 0.000 1.149 199 S CA -0.561 57.773 58.200 0.224 0.000 0.837 199 S CB 1.236 64.546 63.200 0.184 0.000 1.124 199 S HN 2.133 nan 8.310 nan 0.000 0.465 200 A N 1.452 124.127 122.820 -0.242 0.000 2.356 200 A HA 0.783 5.102 4.320 -0.001 0.000 0.310 200 A C -0.941 176.629 177.584 -0.025 0.000 1.075 200 A CA -0.677 51.191 52.037 -0.281 0.000 0.746 200 A CB 1.404 19.922 19.000 -0.804 0.000 1.221 200 A HN 0.650 nan 8.150 nan 0.000 0.443 201 Q N 2.040 121.877 119.800 0.061 0.000 2.381 201 Q HA 0.381 4.720 4.340 -0.001 0.000 0.263 201 Q C -1.636 174.563 176.000 0.332 0.000 1.030 201 Q CA 0.033 56.005 55.803 0.283 0.000 0.772 201 Q CB 1.279 30.235 28.738 0.364 0.000 1.232 201 Q HN 0.611 nan 8.270 nan 0.000 0.476 202 F N 2.083 122.188 119.950 0.259 0.000 2.411 202 F HA 0.443 4.970 4.527 -0.001 0.000 0.350 202 F C 0.932 176.942 175.800 0.349 0.000 1.114 202 F CA -0.177 58.045 58.000 0.370 0.000 1.135 202 F CB 0.897 40.092 39.000 0.324 0.000 1.120 202 F HN 0.378 nan 8.300 nan 0.000 0.495 203 N N 1.204 120.263 118.700 0.599 0.000 3.308 203 N HA 0.074 4.813 4.740 -0.001 0.000 0.276 203 N C -0.577 175.148 175.510 0.359 0.000 1.533 203 N CA -0.384 52.767 53.050 0.167 0.000 0.878 203 N CB 0.921 39.154 38.487 -0.423 0.000 1.566 203 N HN 0.447 nan 8.380 nan 0.000 0.546 204 Y N 0.646 120.942 120.300 -0.008 0.000 2.333 204 Y HA 0.465 5.015 4.550 -0.001 0.000 0.287 204 Y C 0.427 176.426 175.900 0.166 0.000 1.149 204 Y CA 0.716 58.928 58.100 0.186 0.000 1.193 204 Y CB -0.180 38.371 38.460 0.152 0.000 1.175 204 Y HN 0.476 nan 8.280 nan 0.000 0.518 205 C N 1.961 121.121 119.300 -0.234 0.000 2.376 205 C HA 0.595 5.054 4.460 -0.001 0.000 0.335 205 C C -1.059 173.767 174.990 -0.272 0.000 1.229 205 C CA -0.688 58.198 59.018 -0.219 0.000 1.867 205 C CB -0.342 27.288 27.740 -0.183 0.000 2.319 205 C HN 0.303 nan 8.230 nan 0.000 0.515 206 F N 1.205 121.168 119.950 0.021 0.000 2.578 206 F HA 0.422 4.948 4.527 -0.001 0.000 0.311 206 F C -0.145 175.692 175.800 0.060 0.000 1.094 206 F CA -0.603 57.440 58.000 0.070 0.000 0.923 206 F CB 1.280 40.306 39.000 0.043 0.000 1.230 206 F HN 0.437 nan 8.300 nan 0.000 0.450 207 D N 2.252 122.831 120.400 0.298 0.000 2.454 207 D HA 0.311 4.950 4.640 -0.001 0.000 0.247 207 D C 0.578 177.057 176.300 0.298 0.000 1.129 207 D CA -0.196 53.948 54.000 0.241 0.000 0.877 207 D CB 1.720 42.624 40.800 0.174 0.000 1.082 207 D HN 0.276 nan 8.370 nan 0.000 0.537 208 V N 3.437 123.462 119.914 0.184 0.000 2.295 208 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 208 V C 1.787 177.893 176.094 0.022 0.000 1.049 208 V CA 1.576 63.923 62.300 0.078 0.000 1.024 208 V CB -0.278 31.536 31.823 -0.014 0.000 0.648 208 V HN 0.525 nan 8.190 nan 0.000 0.447 209 D N -1.072 119.406 120.400 0.130 0.000 2.116 209 D HA -0.250 4.390 4.640 -0.001 0.000 0.193 209 D C 1.732 178.120 176.300 0.146 0.000 0.998 209 D CA 1.799 55.894 54.000 0.159 0.000 0.836 209 D CB -0.344 40.583 40.800 0.212 0.000 0.951 209 D HN 0.682 nan 8.370 nan 0.000 0.449 210 W N 1.330 122.650 121.300 0.034 0.000 2.358 210 W HA -0.163 4.497 4.660 -0.001 0.000 0.303 210 W C 2.148 178.671 176.519 0.007 0.000 1.208 210 W CA 0.921 58.287 57.345 0.035 0.000 1.274 210 W CB -0.475 29.025 29.460 0.067 0.000 1.138 210 W HN -0.017 nan 8.180 nan 0.000 0.515 211 L N 0.663 122.008 121.223 0.204 0.000 1.989 211 L HA -0.205 4.135 4.340 -0.001 0.000 0.211 211 L C 2.274 179.068 176.870 -0.127 0.000 1.071 211 L CA 2.352 57.181 54.840 -0.019 0.000 0.749 211 L CB -1.374 40.831 42.059 0.245 0.000 0.890 211 L HN -0.022 nan 8.230 nan 0.000 0.431 212 V N -0.266 119.556 119.914 -0.153 0.000 2.469 212 V HA -0.317 3.803 4.120 -0.001 0.000 0.251 212 V C 2.554 178.586 176.094 -0.103 0.000 1.064 212 V CA 2.088 64.276 62.300 -0.187 0.000 1.066 212 V CB -0.857 30.696 31.823 -0.450 0.000 0.667 212 V HN 0.477 nan 8.190 nan 0.000 0.461 213 K N -0.370 119.924 120.400 -0.177 0.000 2.283 213 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 213 K C 2.148 178.581 176.600 -0.277 0.000 1.048 213 K CA 0.724 56.902 56.287 -0.183 0.000 0.948 213 K CB -0.085 32.315 32.500 -0.166 0.000 0.742 213 K HN 0.443 nan 8.250 nan 0.000 0.458 214 Q N -0.402 119.125 119.800 -0.456 0.000 2.378 214 Q HA -0.030 4.309 4.340 -0.001 0.000 0.205 214 Q C 0.056 175.843 176.000 -0.355 0.000 0.954 214 Q CA 0.883 56.356 55.803 -0.549 0.000 0.901 214 Q CB -0.128 28.037 28.738 -0.956 0.000 0.981 214 Q HN 0.299 nan 8.270 nan 0.000 0.483 215 Y N 1.442 121.590 120.300 -0.253 0.000 2.304 215 Y HA 0.177 4.726 4.550 -0.001 0.000 0.327 215 Y C -1.729 174.111 175.900 -0.099 0.000 1.209 215 Y CA -2.500 55.529 58.100 -0.118 0.000 1.299 215 Y CB 0.101 38.534 38.460 -0.045 0.000 1.249 215 Y HN -0.032 nan 8.280 nan 0.000 0.519 216 P HA 0.025 nan 4.420 nan 0.000 0.269 216 P C -2.124 175.125 177.300 -0.085 0.000 1.209 216 P CA -1.095 61.946 63.100 -0.098 0.000 0.776 216 P CB 0.454 31.985 31.700 -0.282 0.000 0.876 217 P HA -0.242 nan 4.420 nan 0.000 0.216 217 P C 1.337 178.593 177.300 -0.073 0.000 1.154 217 P CA 1.696 64.756 63.100 -0.067 0.000 0.865 217 P CB -0.267 31.389 31.700 -0.073 0.000 0.789 218 E N -1.371 118.717 120.200 -0.187 0.000 2.347 218 E HA -0.116 4.234 4.350 -0.001 0.000 0.196 218 E C 0.908 177.526 176.600 0.029 0.000 1.008 218 E CA 1.088 57.395 56.400 -0.156 0.000 0.852 218 E CB -0.788 28.738 29.700 -0.289 0.000 0.783 218 E HN 0.270 nan 8.360 nan 0.000 0.505 219 F N 0.870 120.851 119.950 0.053 0.000 2.678 219 F HA 0.366 4.892 4.527 -0.001 0.000 0.305 219 F C 1.966 177.770 175.800 0.007 0.000 1.090 219 F CA -0.811 57.229 58.000 0.067 0.000 1.272 219 F CB -0.071 39.019 39.000 0.150 0.000 1.060 219 F HN -0.104 nan 8.300 nan 0.000 0.576 220 R N 0.553 121.141 120.500 0.145 0.000 2.241 220 R HA -0.086 4.254 4.340 -0.001 0.000 0.224 220 R C 1.263 177.545 176.300 -0.030 0.000 1.101 220 R CA 0.964 57.073 56.100 0.016 0.000 0.995 220 R CB -0.080 30.233 30.300 0.022 0.000 0.870 220 R HN 0.244 nan 8.270 nan 0.000 0.463 221 K N -0.101 120.313 120.400 0.022 0.000 2.358 221 K HA 0.109 4.429 4.320 -0.001 0.000 0.200 221 K C -0.071 176.529 176.600 -0.001 0.000 1.030 221 K CA -0.146 56.148 56.287 0.012 0.000 1.097 221 K CB 0.628 33.149 32.500 0.034 0.000 0.862 221 K HN -0.100 nan 8.250 nan 0.000 0.534 222 K N 1.975 122.375 120.400 -0.000 0.000 2.380 222 K HA 0.124 4.443 4.320 -0.001 0.000 0.267 222 K C -2.583 173.983 176.600 -0.057 0.000 0.990 222 K CA -1.885 54.394 56.287 -0.013 0.000 0.946 222 K CB -0.235 32.261 32.500 -0.007 0.000 0.937 222 K HN -0.128 nan 8.250 nan 0.000 0.491 223 P HA 0.141 nan 4.420 nan 0.000 0.268 223 P C -0.429 176.860 177.300 -0.018 0.000 1.204 223 P CA 0.354 63.444 63.100 -0.018 0.000 0.768 223 P CB 0.373 32.078 31.700 0.009 0.000 0.842 224 I N 2.967 123.510 120.570 -0.046 0.000 2.533 224 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 224 I C -0.625 175.481 176.117 -0.018 0.000 1.056 224 I CA -1.002 60.270 61.300 -0.047 0.000 1.057 224 I CB 2.016 39.910 38.000 -0.176 0.000 1.240 224 I HN 0.134 nan 8.210 nan 0.000 0.423 225 L N 7.568 128.802 121.223 0.018 0.000 2.296 225 L HA 0.570 4.909 4.340 -0.001 0.000 0.286 225 L C -1.171 175.626 176.870 -0.121 0.000 1.023 225 L CA -0.148 54.670 54.840 -0.037 0.000 0.812 225 L CB 1.153 43.231 42.059 0.032 0.000 1.223 225 L HN 0.429 nan 8.230 nan 0.000 0.421 226 L N 6.253 127.367 121.223 -0.180 0.000 2.272 226 L HA 0.521 4.860 4.340 -0.001 0.000 0.289 226 L C -0.700 176.015 176.870 -0.259 0.000 1.032 226 L CA -0.875 53.817 54.840 -0.245 0.000 0.810 226 L CB 1.538 43.271 42.059 -0.542 0.000 1.205 226 L HN 0.313 nan 8.230 nan 0.000 0.422 227 V N 3.769 123.530 119.914 -0.256 0.000 2.347 227 V HA 0.410 4.530 4.120 -0.001 0.000 0.280 227 V C -0.015 175.963 176.094 -0.192 0.000 1.021 227 V CA -0.496 61.546 62.300 -0.430 0.000 0.847 227 V CB 0.735 31.964 31.823 -0.990 0.000 0.990 227 V HN 0.790 nan 8.190 nan 0.000 0.444 228 H N 2.604 121.481 119.070 -0.322 0.000 2.931 228 H HA 0.645 5.201 4.556 -0.001 0.000 0.331 228 H C 0.198 175.445 175.328 -0.135 0.000 1.273 228 H CA -0.538 55.479 56.048 -0.050 0.000 1.171 228 H CB 2.433 32.192 29.762 -0.006 0.000 1.898 228 H HN 0.493 nan 8.280 nan 0.000 0.562 229 G N 0.178 109.089 108.800 0.185 0.000 3.735 229 G HA2 0.086 4.045 3.960 -0.001 0.000 0.283 229 G HA3 0.086 4.045 3.960 -0.001 0.000 0.283 229 G C -0.659 174.419 174.900 0.296 0.000 1.007 229 G CA -0.255 44.923 45.100 0.130 0.000 0.821 229 G HN 0.490 nan 8.290 nan 0.000 0.505 230 D N 1.399 122.160 120.400 0.601 0.000 2.414 230 D HA 0.303 4.943 4.640 -0.001 0.000 0.242 230 D C 0.369 176.844 176.300 0.291 0.000 1.129 230 D CA 0.714 54.953 54.000 0.398 0.000 0.885 230 D CB 1.365 42.322 40.800 0.263 0.000 1.198 230 D HN 0.145 nan 8.370 nan 0.000 0.437 231 K N 1.711 122.229 120.400 0.197 0.000 2.340 231 K HA 0.412 4.732 4.320 -0.001 0.000 0.244 231 K C 0.864 177.531 176.600 0.112 0.000 0.973 231 K CA -0.864 55.507 56.287 0.140 0.000 0.828 231 K CB 2.612 35.175 32.500 0.104 0.000 1.226 231 K HN 0.436 nan 8.250 nan 0.000 0.437 232 R N 0.772 121.321 120.500 0.082 0.000 3.667 232 R HA -0.390 3.950 4.340 -0.001 0.000 0.512 232 R C 1.085 177.425 176.300 0.067 0.000 0.242 232 R CA 2.078 58.214 56.100 0.059 0.000 1.587 232 R CB -1.360 28.969 30.300 0.048 0.000 0.889 232 R HN 0.803 nan 8.270 nan 0.000 0.605 233 E N 1.337 121.576 120.200 0.065 0.000 2.077 233 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 233 E C 2.248 178.909 176.600 0.101 0.000 0.989 233 E CA 1.280 57.721 56.400 0.069 0.000 0.800 233 E CB -0.189 29.543 29.700 0.052 0.000 0.746 233 E HN 0.599 nan 8.360 nan 0.000 0.452 234 A N 1.883 124.768 122.820 0.109 0.000 1.902 234 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 234 A C 2.080 179.743 177.584 0.131 0.000 1.181 234 A CA 1.755 53.874 52.037 0.137 0.000 0.623 234 A CB -0.429 18.652 19.000 0.135 0.000 0.818 234 A HN 0.092 nan 8.150 nan 0.000 0.443 235 K N -0.264 120.210 120.400 0.124 0.000 2.026 235 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 235 K C 2.147 178.832 176.600 0.140 0.000 1.048 235 K CA 1.302 57.665 56.287 0.128 0.000 0.929 235 K CB -0.368 32.240 32.500 0.179 0.000 0.713 235 K HN 0.345 nan 8.250 nan 0.000 0.439 236 A N 0.609 123.492 122.820 0.104 0.000 1.940 236 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 236 A C 1.971 179.631 177.584 0.127 0.000 1.176 236 A CA 2.015 54.103 52.037 0.085 0.000 0.631 236 A CB -0.937 18.096 19.000 0.055 0.000 0.814 236 A HN 0.640 nan 8.150 nan 0.000 0.446 237 H N -0.759 118.336 119.070 0.041 0.000 2.389 237 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 237 H C 1.720 177.057 175.328 0.015 0.000 1.081 237 H CA 1.660 57.727 56.048 0.031 0.000 1.345 237 H CB -0.250 29.529 29.762 0.029 0.000 1.393 237 H HN 0.305 nan 8.280 nan 0.000 0.520 238 L N -0.038 121.107 121.223 -0.129 0.000 2.046 238 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 238 L C 2.204 178.915 176.870 -0.264 0.000 1.077 238 L CA 1.863 56.528 54.840 -0.292 0.000 0.747 238 L CB -0.912 40.908 42.059 -0.399 0.000 0.896 238 L HN 0.434 nan 8.230 nan 0.000 0.432 239 H N -0.752 118.205 119.070 -0.189 0.000 2.352 239 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 239 H C 2.053 177.322 175.328 -0.099 0.000 1.097 239 H CA 1.463 57.436 56.048 -0.125 0.000 1.311 239 H CB -0.011 29.708 29.762 -0.071 0.000 1.377 239 H HN 0.514 nan 8.280 nan 0.000 0.504 240 A N 0.991 123.823 122.820 0.020 0.000 1.972 240 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 240 A C 2.351 179.902 177.584 -0.056 0.000 1.169 240 A CA 1.287 53.321 52.037 -0.006 0.000 0.635 240 A CB -0.414 18.602 19.000 0.026 0.000 0.810 240 A HN 0.454 nan 8.150 nan 0.000 0.446 241 Q N -0.909 118.795 119.800 -0.160 0.000 2.084 241 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 241 Q C 2.336 178.354 176.000 0.031 0.000 0.978 241 Q CA 1.409 57.151 55.803 -0.102 0.000 0.844 241 Q CB -0.288 28.331 28.738 -0.199 0.000 0.898 241 Q HN 0.693 nan 8.270 nan 0.000 0.426 242 A N 0.812 123.615 122.820 -0.029 0.000 2.067 242 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 242 A C 1.885 179.528 177.584 0.098 0.000 1.156 242 A CA 0.641 52.705 52.037 0.045 0.000 0.683 242 A CB -0.209 18.714 19.000 -0.127 0.000 0.808 242 A HN 0.141 nan 8.150 nan 0.000 0.455 243 K N 0.072 120.487 120.400 0.024 0.000 2.089 243 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 243 K C -0.957 175.612 176.600 -0.052 0.000 1.048 243 K CA 1.950 58.237 56.287 0.001 0.000 0.926 243 K CB -0.884 31.616 32.500 0.000 0.000 0.714 243 K HN 0.363 nan 8.250 nan 0.000 0.448 244 P HA -0.099 nan 4.420 nan 0.000 0.226 244 P C -0.596 176.430 177.300 -0.457 0.000 1.153 244 P CA 1.031 63.925 63.100 -0.343 0.000 0.777 244 P CB 0.074 31.457 31.700 -0.529 0.000 0.794 245 Y N -0.269 120.006 120.300 -0.041 0.000 2.593 245 Y HA 0.228 4.778 4.550 -0.001 0.000 0.331 245 Y C 1.513 177.383 175.900 -0.050 0.000 0.986 245 Y CA -0.504 57.568 58.100 -0.048 0.000 1.262 245 Y CB 0.159 38.582 38.460 -0.062 0.000 1.098 245 Y HN -0.114 nan 8.280 nan 0.000 0.506 246 E N 1.713 121.945 120.200 0.053 0.000 2.267 246 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 246 E C 1.346 177.962 176.600 0.027 0.000 0.998 246 E CA 1.207 57.623 56.400 0.026 0.000 0.830 246 E CB 0.153 29.856 29.700 0.005 0.000 0.751 246 E HN 0.732 nan 8.360 nan 0.000 0.491 247 N N 0.543 119.265 118.700 0.037 0.000 2.398 247 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 247 N C 0.376 175.876 175.510 -0.018 0.000 1.122 247 N CA 0.285 53.338 53.050 0.005 0.000 0.866 247 N CB 0.158 38.639 38.487 -0.010 0.000 0.970 247 N HN 0.109 nan 8.380 nan 0.000 0.462 248 I N 1.116 121.681 120.570 -0.008 0.000 2.331 248 I HA 0.162 4.332 4.170 -0.001 0.000 0.292 248 I C -0.037 176.047 176.117 -0.055 0.000 0.998 248 I CA -0.407 60.862 61.300 -0.052 0.000 1.267 248 I CB 1.422 39.380 38.000 -0.071 0.000 1.386 248 I HN -0.100 nan 8.210 nan 0.000 0.476 249 S N 6.227 121.888 115.700 -0.065 0.000 2.621 249 S HA 0.774 5.244 4.470 -0.001 0.000 0.302 249 S C -0.609 173.920 174.600 -0.118 0.000 1.093 249 S CA -0.631 57.530 58.200 -0.064 0.000 1.017 249 S CB 2.003 65.189 63.200 -0.023 0.000 1.077 249 S HN 0.261 nan 8.310 nan 0.000 0.517 250 L N 1.092 122.241 121.223 -0.123 0.000 2.362 250 L HA 0.617 4.957 4.340 -0.001 0.000 0.271 250 L C -0.735 176.097 176.870 -0.064 0.000 1.002 250 L CA -0.363 54.389 54.840 -0.147 0.000 0.818 250 L CB 1.790 43.670 42.059 -0.299 0.000 1.298 250 L HN 0.781 nan 8.230 nan 0.000 0.420 251 C N 2.774 122.011 119.300 -0.104 0.000 2.344 251 C HA 0.407 4.866 4.460 -0.001 0.000 0.326 251 C C -0.214 174.560 174.990 -0.360 0.000 1.201 251 C CA -0.596 58.323 59.018 -0.166 0.000 1.410 251 C CB 0.770 28.371 27.740 -0.231 0.000 2.070 251 C HN 0.889 nan 8.230 nan 0.000 0.445 252 Q N 4.635 124.242 119.800 -0.323 0.000 2.361 252 Q HA 0.512 4.852 4.340 -0.001 0.000 0.250 252 Q C 0.206 176.018 176.000 -0.314 0.000 1.023 252 Q CA -0.124 55.349 55.803 -0.550 0.000 0.915 252 Q CB 1.077 29.706 28.738 -0.182 0.000 1.238 252 Q HN 0.949 nan 8.270 nan 0.000 0.451 253 A N 4.953 127.533 122.820 -0.399 0.000 2.477 253 A HA 0.133 4.452 4.320 -0.001 0.000 0.246 253 A C -0.057 177.486 177.584 -0.069 0.000 1.078 253 A CA -0.338 51.562 52.037 -0.228 0.000 0.770 253 A CB 0.170 18.815 19.000 -0.591 0.000 1.011 253 A HN 0.815 nan 8.150 nan 0.000 0.494 254 K N 2.454 122.886 120.400 0.053 0.000 2.368 254 K HA 0.377 4.697 4.320 -0.001 0.000 0.282 254 K C -1.257 175.443 176.600 0.167 0.000 1.035 254 K CA 0.068 56.405 56.287 0.084 0.000 0.973 254 K CB 0.423 32.960 32.500 0.060 0.000 0.957 254 K HN 0.523 nan 8.250 nan 0.000 0.474 255 L N 3.916 125.204 121.223 0.107 0.000 2.457 255 L HA 0.160 4.499 4.340 -0.001 0.000 0.252 255 L C -0.410 176.469 176.870 0.015 0.000 1.132 255 L CA -0.485 54.413 54.840 0.097 0.000 0.938 255 L CB 1.176 43.315 42.059 0.133 0.000 1.246 255 L HN 0.758 nan 8.230 nan 0.000 0.476 256 D N 1.690 122.077 120.400 -0.021 0.000 2.339 256 D HA 0.250 4.890 4.640 -0.001 0.000 0.217 256 D C 0.546 176.809 176.300 -0.062 0.000 1.050 256 D CA 0.630 54.605 54.000 -0.042 0.000 0.856 256 D CB 0.779 41.552 40.800 -0.045 0.000 0.922 256 D HN 0.324 nan 8.370 nan 0.000 0.518 257 I N 0.921 121.452 120.570 -0.065 0.000 2.412 257 I HA 0.329 4.499 4.170 -0.001 0.000 0.296 257 I C 0.414 176.489 176.117 -0.070 0.000 0.987 257 I CA -1.153 60.108 61.300 -0.064 0.000 1.180 257 I CB 1.834 39.796 38.000 -0.063 0.000 1.340 257 I HN -0.189 nan 8.210 nan 0.000 0.455 258 A N 4.959 127.715 122.820 -0.107 0.000 2.531 258 A HA 0.265 4.584 4.320 -0.001 0.000 0.236 258 A C 0.201 177.710 177.584 -0.125 0.000 1.062 258 A CA 0.242 52.101 52.037 -0.297 0.000 0.760 258 A CB -0.487 18.252 19.000 -0.435 0.000 0.995 258 A HN 0.780 nan 8.150 nan 0.000 0.501 259 F N -0.819 119.144 119.950 0.022 0.000 3.034 259 F HA -0.204 4.322 4.527 -0.001 0.000 0.286 259 F C 1.210 177.014 175.800 0.006 0.000 0.804 259 F CA 0.797 58.809 58.000 0.020 0.000 1.161 259 F CB -1.827 37.175 39.000 0.002 0.000 1.317 259 F HN 0.895 nan 8.300 nan 0.000 0.453 260 G N 0.015 108.879 108.800 0.106 0.000 2.476 260 G HA2 0.591 4.551 3.960 -0.001 0.000 0.286 260 G HA3 0.591 4.551 3.960 -0.001 0.000 0.286 260 G C -0.069 174.901 174.900 0.117 0.000 1.177 260 G CA 0.247 45.394 45.100 0.077 0.000 0.870 260 G HN 0.486 nan 8.290 nan 0.000 0.528 261 T N -2.455 112.165 114.554 0.110 0.000 2.901 261 T HA 0.382 4.732 4.350 -0.001 0.000 0.293 261 T C -0.681 174.204 174.700 0.308 0.000 1.084 261 T CA -0.827 61.385 62.100 0.187 0.000 1.008 261 T CB 1.858 70.740 68.868 0.023 0.000 1.170 261 T HN 0.603 nan 8.240 nan 0.000 0.509 262 H N 1.650 120.910 119.070 0.315 0.000 2.908 262 H HA 0.216 4.772 4.556 -0.001 0.000 0.269 262 H C 0.263 175.799 175.328 0.347 0.000 1.303 262 H CA -0.016 56.220 56.048 0.314 0.000 1.341 262 H CB -0.013 29.836 29.762 0.146 0.000 1.519 262 H HN 0.874 nan 8.280 nan 0.000 0.505 263 H N 3.384 122.394 119.070 -0.101 0.000 2.648 263 H HA 0.059 4.615 4.556 -0.001 0.000 0.265 263 H C -0.088 175.179 175.328 -0.102 0.000 0.961 263 H CA 0.048 56.024 56.048 -0.121 0.000 1.185 263 H CB 0.859 30.503 29.762 -0.197 0.000 1.449 263 H HN 0.459 nan 8.280 nan 0.000 0.523 264 T N 2.501 116.950 114.554 -0.174 0.000 2.891 264 T HA -0.059 4.291 4.350 -0.001 0.000 0.296 264 T C -0.026 174.635 174.700 -0.066 0.000 1.025 264 T CA 0.649 62.680 62.100 -0.115 0.000 1.149 264 T CB 0.237 69.114 68.868 0.014 0.000 1.007 264 T HN 0.223 nan 8.240 nan 0.000 0.528 265 K N 3.658 123.980 120.400 -0.130 0.000 2.449 265 K HA 0.585 4.905 4.320 -0.001 0.000 0.257 265 K C -0.349 176.213 176.600 -0.064 0.000 0.989 265 K CA -0.199 55.962 56.287 -0.210 0.000 0.916 265 K CB 1.362 33.477 32.500 -0.642 0.000 1.136 265 K HN 0.563 nan 8.250 nan 0.000 0.439 266 M N 3.195 122.920 119.600 0.209 0.000 2.421 266 M HA 0.499 4.979 4.480 -0.001 0.000 0.287 266 M C -1.893 174.619 176.300 0.353 0.000 1.183 266 M CA -0.577 54.869 55.300 0.243 0.000 0.916 266 M CB 1.784 34.327 32.600 -0.096 0.000 1.701 266 M HN 0.503 nan 8.290 nan 0.000 0.470 267 M N 5.149 124.913 119.600 0.273 0.000 2.311 267 M HA 0.508 4.987 4.480 -0.001 0.000 0.325 267 M C -1.495 174.832 176.300 0.046 0.000 1.061 267 M CA -0.642 54.760 55.300 0.171 0.000 0.957 267 M CB 1.886 34.539 32.600 0.089 0.000 1.646 267 M HN 0.591 nan 8.290 nan 0.000 0.434 268 L N 5.088 126.257 121.223 -0.090 0.000 2.287 268 L HA 0.578 4.917 4.340 -0.001 0.000 0.287 268 L C -1.051 175.661 176.870 -0.264 0.000 1.022 268 L CA -0.536 54.148 54.840 -0.260 0.000 0.814 268 L CB 1.093 42.748 42.059 -0.674 0.000 1.217 268 L HN 0.647 nan 8.230 nan 0.000 0.420 269 L N 5.267 126.392 121.223 -0.163 0.000 2.345 269 L HA 0.396 4.735 4.340 -0.001 0.000 0.274 269 L C -0.634 175.965 176.870 -0.453 0.000 0.999 269 L CA -0.569 54.097 54.840 -0.291 0.000 0.849 269 L CB 1.805 43.632 42.059 -0.387 0.000 1.220 269 L HN 0.394 nan 8.230 nan 0.000 0.422 270 L N 4.236 125.377 121.223 -0.136 0.000 2.265 270 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 270 L C -0.869 175.855 176.870 -0.242 0.000 1.058 270 L CA 0.297 55.073 54.840 -0.107 0.000 0.809 270 L CB 0.203 42.319 42.059 0.095 0.000 1.179 270 L HN 0.230 nan 8.230 nan 0.000 0.429 271 Y N 2.186 122.526 120.300 0.067 0.000 2.675 271 Y HA 0.405 4.955 4.550 -0.001 0.000 0.328 271 Y C 1.316 177.246 175.900 0.050 0.000 1.092 271 Y CA -0.821 57.291 58.100 0.020 0.000 1.190 271 Y CB 0.802 39.277 38.460 0.025 0.000 1.350 271 Y HN 0.602 nan 8.280 nan 0.000 0.525 272 E N 0.079 120.412 120.200 0.223 0.000 2.106 272 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 272 E C 0.816 177.508 176.600 0.154 0.000 0.984 272 E CA 1.597 58.082 56.400 0.141 0.000 0.806 272 E CB 0.098 29.856 29.700 0.097 0.000 0.750 272 E HN 0.672 nan 8.360 nan 0.000 0.458 273 E N -0.448 119.855 120.200 0.173 0.000 2.442 273 E HA 0.132 4.481 4.350 -0.001 0.000 0.195 273 E C 0.603 177.330 176.600 0.212 0.000 1.030 273 E CA 0.463 56.945 56.400 0.136 0.000 0.869 273 E CB 0.991 30.722 29.700 0.052 0.000 0.857 273 E HN 0.269 nan 8.360 nan 0.000 0.505 274 G N -0.337 108.661 108.800 0.329 0.000 2.403 274 G HA2 0.228 4.187 3.960 -0.001 0.000 0.223 274 G HA3 0.228 4.187 3.960 -0.001 0.000 0.223 274 G C -2.026 173.063 174.900 0.314 0.000 1.287 274 G CA -0.582 44.769 45.100 0.419 0.000 0.982 274 G HN 0.077 nan 8.290 nan 0.000 0.471 275 L N 0.093 121.416 121.223 0.167 0.000 2.422 275 L HA 0.957 5.296 4.340 -0.001 0.000 0.264 275 L C -0.306 176.625 176.870 0.102 0.000 0.984 275 L CA -0.694 54.121 54.840 -0.043 0.000 0.819 275 L CB 2.225 44.021 42.059 -0.438 0.000 1.330 275 L HN 0.902 nan 8.230 nan 0.000 0.410 276 R N 2.947 123.457 120.500 0.017 0.000 2.750 276 R HA 0.860 5.200 4.340 -0.001 0.000 0.281 276 R C -1.934 174.399 176.300 0.055 0.000 0.972 276 R CA -0.707 55.404 56.100 0.019 0.000 0.912 276 R CB 2.197 32.587 30.300 0.151 0.000 1.187 276 R HN 0.556 nan 8.270 nan 0.000 0.464 277 V N 4.011 123.980 119.914 0.091 0.000 2.495 277 V HA 0.451 4.571 4.120 -0.001 0.000 0.298 277 V C -0.666 175.507 176.094 0.132 0.000 1.031 277 V CA -0.753 61.670 62.300 0.205 0.000 0.871 277 V CB 1.882 33.996 31.823 0.484 0.000 0.988 277 V HN 0.484 nan 8.190 nan 0.000 0.432 278 V N 6.344 126.364 119.914 0.178 0.000 2.444 278 V HA 0.536 4.656 4.120 -0.001 0.000 0.294 278 V C -0.346 175.989 176.094 0.403 0.000 1.022 278 V CA -0.364 62.060 62.300 0.207 0.000 0.850 278 V CB 1.726 33.607 31.823 0.095 0.000 0.992 278 V HN 0.694 nan 8.190 nan 0.000 0.426 279 I N 5.893 126.809 120.570 0.576 0.000 2.378 279 I HA 0.631 4.801 4.170 -0.001 0.000 0.291 279 I C 0.047 176.504 176.117 0.567 0.000 0.992 279 I CA -0.243 61.368 61.300 0.518 0.000 1.154 279 I CB 1.334 39.611 38.000 0.461 0.000 1.315 279 I HN 0.968 nan 8.210 nan 0.000 0.448 280 H N 1.473 120.699 119.070 0.261 0.000 3.199 280 H HA 0.552 5.108 4.556 -0.001 0.000 0.292 280 H C 0.023 175.442 175.328 0.152 0.000 1.600 280 H CA -0.358 55.831 56.048 0.234 0.000 1.235 280 H CB 1.311 31.187 29.762 0.189 0.000 1.839 280 H HN 0.338 nan 8.280 nan 0.000 0.623 281 T N -2.182 112.396 114.554 0.039 0.000 3.043 281 T HA 0.341 4.691 4.350 -0.001 0.000 0.272 281 T C -0.196 174.496 174.700 -0.014 0.000 0.990 281 T CA -0.233 61.853 62.100 -0.023 0.000 0.897 281 T CB -0.222 68.704 68.868 0.098 0.000 1.111 281 T HN 0.395 nan 8.240 nan 0.000 0.529 282 S N 2.715 118.344 115.700 -0.118 0.000 2.508 282 S HA 0.451 4.921 4.470 -0.001 0.000 0.284 282 S C 0.132 174.692 174.600 -0.067 0.000 1.192 282 S CA -0.850 57.218 58.200 -0.220 0.000 1.070 282 S CB 0.787 63.491 63.200 -0.827 0.000 1.004 282 S HN 0.373 nan 8.310 nan 0.000 0.493 283 N N 1.473 120.105 118.700 -0.115 0.000 2.371 283 N HA 0.120 4.859 4.740 -0.001 0.000 0.243 283 N C -0.353 175.228 175.510 0.120 0.000 1.287 283 N CA 0.038 53.060 53.050 -0.047 0.000 0.911 283 N CB 0.398 38.830 38.487 -0.091 0.000 1.142 283 N HN 0.493 nan 8.380 nan 0.000 0.451 284 L N 2.550 123.793 121.223 0.033 0.000 2.648 284 L HA 0.364 4.703 4.340 -0.001 0.000 0.238 284 L C 0.229 177.096 176.870 -0.004 0.000 1.316 284 L CA -0.153 54.839 54.840 0.254 0.000 1.241 284 L CB -0.810 41.395 42.059 0.243 0.000 1.499 284 L HN 0.327 nan 8.230 nan 0.000 0.411 285 I N -4.908 115.456 120.570 -0.344 0.000 2.969 285 I HA 0.307 4.476 4.170 -0.001 0.000 0.307 285 I C 1.181 176.670 176.117 -1.047 0.000 1.149 285 I CA -0.866 60.036 61.300 -0.663 0.000 1.008 285 I CB 1.764 39.604 38.000 -0.267 0.000 1.232 285 I HN 0.153 nan 8.210 nan 0.000 0.435 286 H N 4.106 122.378 119.070 -1.329 0.000 2.319 286 H HA -0.167 4.388 4.556 -0.001 0.000 0.297 286 H C 1.779 176.966 175.328 -0.235 0.000 1.097 286 H CA 2.837 58.363 56.048 -0.870 0.000 1.285 286 H CB 0.349 29.801 29.762 -0.517 0.000 1.368 286 H HN 0.864 nan 8.280 nan 0.000 0.495 287 A N 0.705 123.448 122.820 -0.128 0.000 1.978 287 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 287 A C 2.054 179.577 177.584 -0.102 0.000 1.170 287 A CA 1.945 53.953 52.037 -0.048 0.000 0.636 287 A CB -0.491 18.505 19.000 -0.008 0.000 0.810 287 A HN 0.482 nan 8.150 nan 0.000 0.448 288 D N -2.320 117.985 120.400 -0.159 0.000 2.312 288 D HA -0.059 4.581 4.640 -0.001 0.000 0.211 288 D C 0.761 176.905 176.300 -0.261 0.000 0.964 288 D CA 0.759 54.599 54.000 -0.267 0.000 0.877 288 D CB -0.118 40.459 40.800 -0.372 0.000 0.924 288 D HN 0.752 nan 8.370 nan 0.000 0.515 289 W N -1.348 119.878 121.300 -0.124 0.000 3.005 289 W HA 0.224 4.884 4.660 -0.001 0.000 0.374 289 W C 1.643 178.200 176.519 0.062 0.000 1.076 289 W CA -0.433 56.922 57.345 0.016 0.000 1.794 289 W CB -0.100 29.424 29.460 0.107 0.000 1.113 289 W HN 0.035 nan 8.180 nan 0.000 0.584 290 H N 0.459 119.522 119.070 -0.012 0.000 2.297 290 H HA 0.159 4.714 4.556 -0.001 0.000 0.317 290 H C 1.044 176.365 175.328 -0.012 0.000 1.062 290 H CA 1.693 57.699 56.048 -0.069 0.000 1.431 290 H CB 0.293 29.913 29.762 -0.237 0.000 1.452 290 H HN -0.007 nan 8.280 nan 0.000 0.565 291 Q N 0.275 119.992 119.800 -0.138 0.000 2.106 291 Q HA 0.259 4.599 4.340 -0.001 0.000 0.273 291 Q C -0.808 175.115 176.000 -0.129 0.000 0.853 291 Q CA -0.163 55.526 55.803 -0.189 0.000 1.118 291 Q CB 1.483 30.093 28.738 -0.213 0.000 1.240 291 Q HN 0.223 nan 8.270 nan 0.000 0.445 292 K N 0.461 120.788 120.400 -0.122 0.000 2.221 292 K HA 0.452 4.772 4.320 -0.001 0.000 0.243 292 K C -0.392 176.123 176.600 -0.140 0.000 0.968 292 K CA -0.624 55.568 56.287 -0.158 0.000 0.846 292 K CB 1.787 34.183 32.500 -0.174 0.000 1.141 292 K HN -0.156 nan 8.250 nan 0.000 0.434 293 T N 3.226 117.678 114.554 -0.171 0.000 2.723 293 T HA 0.138 4.488 4.350 -0.001 0.000 0.297 293 T C -0.435 174.213 174.700 -0.087 0.000 0.925 293 T CA -0.362 61.679 62.100 -0.098 0.000 1.030 293 T CB 0.314 69.164 68.868 -0.030 0.000 0.905 293 T HN 0.272 nan 8.240 nan 0.000 0.502 294 Q N 1.556 121.317 119.800 -0.065 0.000 2.413 294 Q HA 0.637 4.976 4.340 -0.001 0.000 0.276 294 Q C -0.051 175.968 176.000 0.032 0.000 1.099 294 Q CA -0.919 54.860 55.803 -0.040 0.000 0.814 294 Q CB 2.708 31.325 28.738 -0.202 0.000 1.379 294 Q HN 0.749 nan 8.270 nan 0.000 0.436 295 G N 0.778 109.673 108.800 0.159 0.000 2.420 295 G HA2 0.748 4.707 3.960 -0.001 0.000 0.331 295 G HA3 0.748 4.707 3.960 -0.001 0.000 0.331 295 G C -0.768 174.338 174.900 0.344 0.000 1.168 295 G CA -0.418 44.856 45.100 0.291 0.000 0.936 295 G HN 0.426 nan 8.290 nan 0.000 0.479 296 I N 0.368 121.153 120.570 0.357 0.000 2.569 296 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 296 I C -1.399 175.126 176.117 0.681 0.000 1.088 296 I CA -0.661 60.910 61.300 0.452 0.000 1.047 296 I CB 2.772 40.948 38.000 0.292 0.000 1.237 296 I HN 0.603 nan 8.210 nan 0.000 0.421 297 W N 7.940 129.552 121.300 0.521 0.000 2.475 297 W HA 0.684 5.344 4.660 -0.001 0.000 0.317 297 W C -1.894 174.861 176.519 0.393 0.000 1.046 297 W CA -0.701 56.969 57.345 0.543 0.000 1.215 297 W CB 1.061 30.823 29.460 0.503 0.000 1.335 297 W HN 0.246 nan 8.180 nan 0.000 0.471 298 L N 7.193 128.121 121.223 -0.492 0.000 2.298 298 L HA 0.306 4.645 4.340 -0.001 0.000 0.284 298 L C 0.875 177.032 176.870 -1.189 0.000 1.013 298 L CA -0.863 53.624 54.840 -0.588 0.000 0.824 298 L CB 1.252 43.224 42.059 -0.144 0.000 1.221 298 L HN 0.634 nan 8.230 nan 0.000 0.418 299 S N 3.924 118.826 115.700 -1.330 0.000 2.580 299 S HA 0.367 4.836 4.470 -0.001 0.000 0.266 299 S C -2.331 171.889 174.600 -0.635 0.000 1.354 299 S CA -0.971 56.591 58.200 -1.063 0.000 1.008 299 S CB 0.347 63.123 63.200 -0.707 0.000 0.898 299 S HN 0.321 nan 8.310 nan 0.000 0.555 300 P HA 0.218 nan 4.420 nan 0.000 0.273 300 P C -0.502 176.468 177.300 -0.549 0.000 1.250 300 P CA -0.714 62.140 63.100 -0.410 0.000 0.793 300 P CB 0.180 31.724 31.700 -0.261 0.000 1.011 301 L N 1.868 122.921 121.223 -0.283 0.000 2.385 301 L HA 0.188 4.528 4.340 -0.001 0.000 0.281 301 L C -0.953 175.889 176.870 -0.046 0.000 1.106 301 L CA 0.003 54.758 54.840 -0.142 0.000 0.856 301 L CB -1.156 40.867 42.059 -0.060 0.000 1.186 301 L HN 0.128 nan 8.230 nan 0.000 0.453 302 Y N 7.244 127.618 120.300 0.123 0.000 2.365 302 Y HA 0.438 4.988 4.550 -0.001 0.000 0.340 302 Y C -1.940 174.115 175.900 0.258 0.000 1.016 302 Y CA -2.932 55.263 58.100 0.160 0.000 1.196 302 Y CB 0.043 38.601 38.460 0.164 0.000 1.167 302 Y HN 0.556 nan 8.280 nan 0.000 0.509 303 P HA 0.201 nan 4.420 nan 0.000 0.276 303 P C -0.355 177.080 177.300 0.225 0.000 1.244 303 P CA -0.738 62.521 63.100 0.266 0.000 0.801 303 P CB 1.085 32.874 31.700 0.149 0.000 1.006 304 R N 1.346 121.869 120.500 0.038 0.000 2.543 304 R HA 0.275 4.615 4.340 -0.001 0.000 0.277 304 R C 0.148 176.382 176.300 -0.110 0.000 1.074 304 R CA -0.346 55.589 56.100 -0.276 0.000 1.076 304 R CB -0.241 29.899 30.300 -0.265 0.000 0.993 304 R HN 0.427 nan 8.270 nan 0.000 0.459 305 I N 3.682 124.181 120.570 -0.118 0.000 2.529 305 I HA 0.121 4.290 4.170 -0.001 0.000 0.284 305 I C 0.962 177.044 176.117 -0.058 0.000 1.082 305 I CA -0.139 61.133 61.300 -0.047 0.000 1.406 305 I CB 1.413 39.400 38.000 -0.020 0.000 1.405 305 I HN 0.761 nan 8.210 nan 0.000 0.548 306 A N 3.994 126.789 122.820 -0.042 0.000 2.407 306 A HA 0.264 4.584 4.320 -0.001 0.000 0.257 306 A C 0.483 178.029 177.584 -0.064 0.000 1.131 306 A CA 0.250 52.259 52.037 -0.047 0.000 0.803 306 A CB -0.284 18.694 19.000 -0.037 0.000 1.083 306 A HN 0.831 nan 8.150 nan 0.000 0.512 307 D N -0.553 119.813 120.400 -0.057 0.000 2.417 307 D HA 0.474 5.113 4.640 -0.001 0.000 0.250 307 D C 1.254 177.495 176.300 -0.097 0.000 1.166 307 D CA 0.411 54.373 54.000 -0.062 0.000 0.881 307 D CB -0.360 40.414 40.800 -0.043 0.000 1.164 307 D HN 2.125 nan 8.370 nan 0.000 0.467 308 G N 1.706 110.439 108.800 -0.111 0.000 2.424 308 G HA2 0.264 4.223 3.960 -0.001 0.000 0.290 308 G HA3 0.264 4.223 3.960 -0.001 0.000 0.290 308 G C 0.689 175.373 174.900 -0.360 0.000 0.912 308 G CA 1.398 46.393 45.100 -0.175 0.000 1.142 308 G HN 1.572 nan 8.290 nan 0.000 0.501 309 T N 0.009 114.359 114.554 -0.340 0.000 2.944 309 T HA 0.711 5.061 4.350 -0.001 0.000 0.284 309 T C 0.245 174.649 174.700 -0.492 0.000 1.010 309 T CA -0.548 61.288 62.100 -0.441 0.000 1.025 309 T CB 0.666 69.441 68.868 -0.155 0.000 1.079 309 T HN 0.503 nan 8.240 nan 0.000 0.516 310 H N 2.292 121.370 119.070 0.014 0.000 2.530 310 H HA 0.448 5.004 4.556 -0.001 0.000 0.246 310 H C -0.947 174.395 175.328 0.022 0.000 1.346 310 H CA -0.541 55.517 56.048 0.016 0.000 1.424 310 H CB 0.247 30.017 29.762 0.013 0.000 1.445 310 H HN 0.463 nan 8.280 nan 0.000 0.511 311 K N 0.995 121.453 120.400 0.096 0.000 2.427 311 K HA 0.179 4.499 4.320 -0.001 0.000 0.252 311 K C 0.891 177.537 176.600 0.077 0.000 0.931 311 K CA -0.457 55.879 56.287 0.083 0.000 0.793 311 K CB 2.399 34.936 32.500 0.062 0.000 1.211 311 K HN 0.407 nan 8.250 nan 0.000 0.426 312 S N 0.999 116.747 115.700 0.079 0.000 2.402 312 S HA -0.034 4.436 4.470 -0.001 0.000 0.229 312 S C 1.416 176.066 174.600 0.084 0.000 1.021 312 S CA 0.897 59.147 58.200 0.083 0.000 0.974 312 S CB -0.337 62.910 63.200 0.079 0.000 0.800 312 S HN 1.033 nan 8.310 nan 0.000 0.484 313 G N 0.680 109.523 108.800 0.072 0.000 2.153 313 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.252 313 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.252 313 G C -0.157 174.775 174.900 0.054 0.000 0.994 313 G CA 0.479 45.617 45.100 0.063 0.000 0.698 313 G HN 0.782 nan 8.290 nan 0.000 0.521 314 E N 0.686 120.929 120.200 0.071 0.000 2.283 314 E HA 0.682 5.031 4.350 -0.001 0.000 0.271 314 E C 0.633 177.282 176.600 0.082 0.000 1.031 314 E CA 0.117 56.569 56.400 0.088 0.000 0.868 314 E CB 1.037 30.806 29.700 0.116 0.000 1.094 314 E HN 0.576 nan 8.360 nan 0.000 0.401 315 S N 3.111 118.858 115.700 0.080 0.000 2.690 315 S HA 0.493 4.963 4.470 -0.001 0.000 0.291 315 S C -1.792 172.789 174.600 -0.032 0.000 1.138 315 S CA -1.224 56.990 58.200 0.023 0.000 1.013 315 S CB 1.302 64.499 63.200 -0.004 0.000 1.053 315 S HN 0.471 nan 8.310 nan 0.000 0.539 316 P HA -0.061 nan 4.420 nan 0.000 0.221 316 P C 1.270 178.288 177.300 -0.469 0.000 1.145 316 P CA 1.453 64.428 63.100 -0.208 0.000 0.795 316 P CB -0.623 30.993 31.700 -0.140 0.000 0.775 317 T N -5.750 108.513 114.554 -0.486 0.000 3.129 317 T HA 0.013 4.362 4.350 -0.001 0.000 0.251 317 T C 0.595 175.071 174.700 -0.373 0.000 1.117 317 T CA 0.033 61.654 62.100 -0.799 0.000 1.034 317 T CB -1.256 66.906 68.868 -1.176 0.000 0.968 317 T HN 0.266 nan 8.240 nan 0.000 0.526 318 H N -1.510 117.523 119.070 -0.063 0.000 2.958 318 H HA -0.195 4.361 4.556 -0.001 0.000 0.274 318 H C 0.648 175.998 175.328 0.036 0.000 1.184 318 H CA 0.384 56.438 56.048 0.009 0.000 1.143 318 H CB -2.298 27.478 29.762 0.024 0.000 1.297 318 H HN 0.448 nan 8.280 nan 0.000 0.356 319 F N 1.730 121.667 119.950 -0.022 0.000 2.161 319 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 319 F C 2.411 178.212 175.800 0.002 0.000 1.089 319 F CA 2.272 60.254 58.000 -0.030 0.000 1.282 319 F CB -0.049 38.919 39.000 -0.054 0.000 1.010 319 F HN 0.180 nan 8.300 nan 0.000 0.485 320 K N 0.240 120.748 120.400 0.180 0.000 2.002 320 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 320 K C 2.283 178.869 176.600 -0.023 0.000 1.048 320 K CA 1.364 57.690 56.287 0.065 0.000 0.930 320 K CB -0.531 32.001 32.500 0.052 0.000 0.714 320 K HN 0.276 nan 8.250 nan 0.000 0.438 321 A N 1.301 124.124 122.820 0.005 0.000 1.908 321 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 321 A C 1.741 179.307 177.584 -0.031 0.000 1.181 321 A CA 2.034 54.062 52.037 -0.014 0.000 0.627 321 A CB -0.926 18.061 19.000 -0.021 0.000 0.818 321 A HN 0.575 nan 8.150 nan 0.000 0.445 322 N N -0.593 118.073 118.700 -0.056 0.000 2.166 322 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 322 N C 1.644 177.102 175.510 -0.087 0.000 1.019 322 N CA 1.242 54.240 53.050 -0.088 0.000 0.856 322 N CB -0.208 38.209 38.487 -0.117 0.000 0.993 322 N HN 0.419 nan 8.380 nan 0.000 0.426 323 L N 1.329 122.414 121.223 -0.231 0.000 2.072 323 L HA 0.017 4.356 4.340 -0.001 0.000 0.205 323 L C 1.778 178.677 176.870 0.048 0.000 1.079 323 L CA 1.284 56.016 54.840 -0.180 0.000 0.752 323 L CB -0.378 41.467 42.059 -0.357 0.000 0.906 323 L HN 0.179 nan 8.230 nan 0.000 0.436 324 I N -0.984 119.589 120.570 0.006 0.000 2.226 324 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 324 I C 2.377 178.574 176.117 0.134 0.000 1.100 324 I CA 1.373 62.696 61.300 0.039 0.000 1.374 324 I CB -0.435 37.518 38.000 -0.078 0.000 1.057 324 I HN 0.239 nan 8.210 nan 0.000 0.413 325 S N 0.043 115.830 115.700 0.145 0.000 2.356 325 S HA -0.254 4.216 4.470 -0.001 0.000 0.223 325 S C 1.944 176.785 174.600 0.403 0.000 1.032 325 S CA 1.421 59.761 58.200 0.232 0.000 1.005 325 S CB -0.540 62.754 63.200 0.156 0.000 0.867 325 S HN 0.446 nan 8.310 nan 0.000 0.449 326 Y N 2.330 122.834 120.300 0.340 0.000 2.081 326 Y HA -0.196 4.354 4.550 -0.001 0.000 0.280 326 Y C 1.883 178.005 175.900 0.369 0.000 1.163 326 Y CA 1.543 59.870 58.100 0.377 0.000 1.135 326 Y CB -0.507 38.103 38.460 0.250 0.000 0.970 326 Y HN 0.155 nan 8.280 nan 0.000 0.498 327 L N -1.157 120.236 121.223 0.283 0.000 2.093 327 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 327 L C 2.341 179.363 176.870 0.253 0.000 1.085 327 L CA 1.585 56.562 54.840 0.230 0.000 0.755 327 L CB -0.920 41.259 42.059 0.201 0.000 0.904 327 L HN 0.178 nan 8.230 nan 0.000 0.435 328 T N 0.199 114.883 114.554 0.217 0.000 2.759 328 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 328 T C 1.952 176.766 174.700 0.191 0.000 1.042 328 T CA 1.348 63.565 62.100 0.195 0.000 1.140 328 T CB -0.212 68.764 68.868 0.181 0.000 0.864 328 T HN 0.462 nan 8.240 nan 0.000 0.455 329 A N 0.030 122.950 122.820 0.165 0.000 2.125 329 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 329 A C 1.776 179.401 177.584 0.069 0.000 1.156 329 A CA 1.054 53.126 52.037 0.059 0.000 0.671 329 A CB -0.807 18.104 19.000 -0.148 0.000 0.794 329 A HN 0.585 nan 8.150 nan 0.000 0.459 330 Y N -0.979 119.342 120.300 0.034 0.000 2.457 330 Y HA -0.009 4.541 4.550 -0.001 0.000 0.292 330 Y C 1.183 177.118 175.900 0.057 0.000 1.125 330 Y CA 0.580 58.728 58.100 0.081 0.000 1.254 330 Y CB -0.531 37.957 38.460 0.045 0.000 1.012 330 Y HN 0.557 nan 8.280 nan 0.000 0.555 331 N N -0.264 118.562 118.700 0.211 0.000 2.725 331 N HA -0.188 4.552 4.740 -0.001 0.000 0.251 331 N C -0.876 174.706 175.510 0.121 0.000 1.031 331 N CA -0.005 53.127 53.050 0.137 0.000 0.720 331 N CB -0.804 37.741 38.487 0.097 0.000 0.930 331 N HN 0.277 nan 8.380 nan 0.000 0.543 332 A N 0.263 123.162 122.820 0.131 0.000 2.330 332 A HA 0.582 4.901 4.320 -0.001 0.000 0.313 332 A C -1.407 176.218 177.584 0.069 0.000 1.124 332 A CA -1.310 50.779 52.037 0.087 0.000 0.774 332 A CB 1.276 20.319 19.000 0.072 0.000 1.198 332 A HN 0.103 nan 8.150 nan 0.000 0.465 333 P HA -0.216 nan 4.420 nan 0.000 0.216 333 P C 1.612 178.942 177.300 0.051 0.000 1.153 333 P CA 2.287 65.415 63.100 0.048 0.000 0.858 333 P CB -0.015 31.705 31.700 0.033 0.000 0.789 334 S N -0.688 115.039 115.700 0.046 0.000 2.423 334 S HA -0.065 4.405 4.470 -0.001 0.000 0.231 334 S C 1.998 176.684 174.600 0.144 0.000 1.014 334 S CA 0.831 59.072 58.200 0.067 0.000 0.965 334 S CB -1.454 61.770 63.200 0.040 0.000 0.785 334 S HN 0.103 nan 8.310 nan 0.000 0.495 335 L N 0.169 121.459 121.223 0.112 0.000 2.375 335 L HA 0.221 4.561 4.340 -0.001 0.000 0.215 335 L C 2.598 179.588 176.870 0.201 0.000 1.108 335 L CA 0.643 55.590 54.840 0.178 0.000 0.830 335 L CB -0.300 41.781 42.059 0.037 0.000 0.959 335 L HN 0.248 nan 8.230 nan 0.000 0.457 336 K N 1.418 121.899 120.400 0.135 0.000 2.147 336 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 336 K C 2.090 178.753 176.600 0.105 0.000 1.049 336 K CA 1.923 58.283 56.287 0.123 0.000 0.936 336 K CB -0.230 32.324 32.500 0.091 0.000 0.722 336 K HN 0.301 nan 8.250 nan 0.000 0.446 337 E N -0.342 119.892 120.200 0.058 0.000 2.077 337 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 337 E C 1.981 178.516 176.600 -0.108 0.000 0.989 337 E CA 1.748 58.111 56.400 -0.060 0.000 0.800 337 E CB -1.250 28.357 29.700 -0.155 0.000 0.746 337 E HN 0.635 nan 8.360 nan 0.000 0.452 338 W N -0.260 121.079 121.300 0.065 0.000 2.436 338 W HA 0.140 4.799 4.660 -0.001 0.000 0.284 338 W C 2.289 178.861 176.519 0.088 0.000 1.225 338 W CA 0.779 58.173 57.345 0.081 0.000 1.271 338 W CB -0.093 29.428 29.460 0.103 0.000 1.114 338 W HN 0.206 nan 8.180 nan 0.000 0.559 339 I N 0.177 120.916 120.570 0.282 0.000 2.226 339 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 339 I C 1.857 178.092 176.117 0.196 0.000 1.100 339 I CA 1.428 62.841 61.300 0.188 0.000 1.374 339 I CB -0.442 37.664 38.000 0.176 0.000 1.057 339 I HN -0.120 nan 8.210 nan 0.000 0.413 340 D N 0.157 120.679 120.400 0.204 0.000 2.178 340 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 340 D C 2.355 178.760 176.300 0.175 0.000 0.974 340 D CA 0.965 55.092 54.000 0.212 0.000 0.841 340 D CB -0.187 40.675 40.800 0.103 0.000 0.953 340 D HN 0.141 nan 8.370 nan 0.000 0.478 341 V N 1.099 121.084 119.914 0.118 0.000 2.261 341 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 341 V C 2.506 178.780 176.094 0.300 0.000 1.047 341 V CA 1.118 63.510 62.300 0.155 0.000 1.015 341 V CB -0.320 31.507 31.823 0.008 0.000 0.642 341 V HN 0.157 nan 8.190 nan 0.000 0.446 342 I N -0.858 119.857 120.570 0.241 0.000 2.208 342 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 342 I C 2.518 178.732 176.117 0.162 0.000 1.097 342 I CA 1.488 62.899 61.300 0.186 0.000 1.363 342 I CB -0.640 37.421 38.000 0.101 0.000 1.051 342 I HN 0.384 nan 8.210 nan 0.000 0.413 343 H N 1.217 120.377 119.070 0.149 0.000 2.426 343 H HA -0.180 4.376 4.556 -0.001 0.000 0.298 343 H C 2.339 177.720 175.328 0.090 0.000 1.107 343 H CA 2.007 58.117 56.048 0.103 0.000 1.298 343 H CB -0.126 29.681 29.762 0.076 0.000 1.377 343 H HN 0.391 nan 8.280 nan 0.000 0.519 344 K N 0.900 121.440 120.400 0.234 0.000 2.459 344 K HA -0.009 4.311 4.320 -0.001 0.000 0.193 344 K C 0.314 176.888 176.600 -0.042 0.000 1.030 344 K CA 0.568 56.901 56.287 0.078 0.000 1.026 344 K CB -0.329 32.183 32.500 0.020 0.000 0.809 344 K HN 0.408 nan 8.250 nan 0.000 0.504 345 H N -0.772 118.352 119.070 0.090 0.000 2.595 345 H HA 0.430 4.986 4.556 -0.001 0.000 0.346 345 H C -1.133 174.221 175.328 0.043 0.000 1.181 345 H CA -0.983 55.117 56.048 0.086 0.000 1.242 345 H CB 1.680 31.520 29.762 0.131 0.000 1.652 345 H HN 0.222 nan 8.280 nan 0.000 0.548 346 D N 1.836 122.341 120.400 0.175 0.000 2.428 346 D HA 0.092 4.731 4.640 -0.001 0.000 0.221 346 D C -0.357 175.964 176.300 0.035 0.000 1.123 346 D CA -0.217 53.844 54.000 0.101 0.000 0.869 346 D CB 0.516 41.387 40.800 0.118 0.000 1.032 346 D HN 0.300 nan 8.370 nan 0.000 0.506 347 L N 2.968 124.107 121.223 -0.140 0.000 2.741 347 L HA 0.072 4.412 4.340 -0.001 0.000 0.237 347 L C 2.235 179.075 176.870 -0.050 0.000 1.178 347 L CA 0.097 54.678 54.840 -0.433 0.000 0.973 347 L CB -0.322 41.369 42.059 -0.612 0.000 1.255 347 L HN 0.383 nan 8.230 nan 0.000 0.498 348 S N -1.247 114.480 115.700 0.045 0.000 2.440 348 S HA -0.155 4.314 4.470 -0.001 0.000 0.238 348 S C 1.582 176.230 174.600 0.080 0.000 1.010 348 S CA 0.971 59.209 58.200 0.063 0.000 0.972 348 S CB -0.165 63.074 63.200 0.065 0.000 0.774 348 S HN 0.424 nan 8.310 nan 0.000 0.501 349 E N 1.579 121.861 120.200 0.137 0.000 2.482 349 E HA 0.067 4.417 4.350 -0.001 0.000 0.196 349 E C 0.070 176.741 176.600 0.118 0.000 1.047 349 E CA 0.241 56.714 56.400 0.122 0.000 0.869 349 E CB -0.495 29.283 29.700 0.130 0.000 0.836 349 E HN 0.526 nan 8.360 nan 0.000 0.520 350 T N 3.336 117.970 114.554 0.134 0.000 2.871 350 T HA -0.011 4.339 4.350 -0.001 0.000 0.296 350 T C 0.945 175.627 174.700 -0.029 0.000 0.998 350 T CA 0.090 62.224 62.100 0.058 0.000 1.162 350 T CB 0.096 68.898 68.868 -0.110 0.000 0.947 350 T HN 0.217 nan 8.240 nan 0.000 0.536 351 N N 1.345 120.051 118.700 0.010 0.000 2.234 351 N HA 0.161 4.900 4.740 -0.001 0.000 0.227 351 N C -0.096 175.374 175.510 -0.067 0.000 1.151 351 N CA -0.476 52.562 53.050 -0.020 0.000 0.865 351 N CB 0.020 38.553 38.487 0.076 0.000 1.066 351 N HN 0.468 nan 8.380 nan 0.000 0.515 352 V N -3.194 116.591 119.914 -0.216 0.000 3.019 352 V HA 0.669 4.789 4.120 -0.001 0.000 0.317 352 V C -1.066 174.833 176.094 -0.325 0.000 1.094 352 V CA -1.199 60.904 62.300 -0.329 0.000 1.000 352 V CB 1.160 32.531 31.823 -0.752 0.000 1.060 352 V HN -0.023 nan 8.190 nan 0.000 0.443 353 Y N 1.646 121.845 120.300 -0.168 0.000 2.341 353 Y HA 0.656 5.205 4.550 -0.001 0.000 0.337 353 Y C -0.000 175.857 175.900 -0.072 0.000 1.014 353 Y CA -0.632 57.427 58.100 -0.068 0.000 1.111 353 Y CB 1.805 40.204 38.460 -0.102 0.000 1.194 353 Y HN 0.688 nan 8.280 nan 0.000 0.462 354 L N 5.238 126.526 121.223 0.108 0.000 2.360 354 L HA 0.330 4.670 4.340 -0.001 0.000 0.276 354 L C -0.695 176.154 176.870 -0.035 0.000 1.121 354 L CA 0.258 55.064 54.840 -0.057 0.000 0.845 354 L CB -0.109 41.762 42.059 -0.313 0.000 1.143 354 L HN 0.474 nan 8.230 nan 0.000 0.452 355 I N 5.641 126.186 120.570 -0.042 0.000 2.420 355 I HA 0.401 4.571 4.170 -0.001 0.000 0.282 355 I C 0.458 176.570 176.117 -0.007 0.000 1.019 355 I CA -0.375 60.923 61.300 -0.005 0.000 1.130 355 I CB 1.213 39.224 38.000 0.019 0.000 1.262 355 I HN 0.712 nan 8.210 nan 0.000 0.454 356 G N 3.508 112.373 108.800 0.108 0.000 2.489 356 G HA2 0.671 4.630 3.960 -0.001 0.000 0.327 356 G HA3 0.671 4.630 3.960 -0.001 0.000 0.327 356 G C -0.982 174.082 174.900 0.274 0.000 1.189 356 G CA -0.379 44.819 45.100 0.164 0.000 0.962 356 G HN 0.466 nan 8.290 nan 0.000 0.486 357 S N -0.870 114.890 115.700 0.100 0.000 2.521 357 S HA 0.779 5.249 4.470 -0.001 0.000 0.295 357 S C -0.488 173.968 174.600 -0.240 0.000 1.098 357 S CA -0.522 57.647 58.200 -0.052 0.000 0.999 357 S CB 1.996 65.132 63.200 -0.107 0.000 1.034 357 S HN 0.759 nan 8.310 nan 0.000 0.483 358 T N 2.908 117.096 114.554 -0.611 0.000 2.916 358 T HA 0.605 4.954 4.350 -0.001 0.000 0.305 358 T C -3.114 171.221 174.700 -0.608 0.000 1.119 358 T CA -2.061 59.499 62.100 -0.899 0.000 1.008 358 T CB 1.405 69.521 68.868 -1.254 0.000 1.129 358 T HN 0.187 nan 8.240 nan 0.000 0.480 359 P HA 0.571 nan 4.420 nan 0.000 0.276 359 P C -0.137 177.012 177.300 -0.252 0.000 1.235 359 P CA 0.384 63.262 63.100 -0.370 0.000 0.772 359 P CB 0.893 32.350 31.700 -0.406 0.000 0.871 360 G N 2.229 110.884 108.800 -0.243 0.000 2.317 360 G HA2 0.320 4.280 3.960 -0.001 0.000 0.293 360 G HA3 0.320 4.280 3.960 -0.001 0.000 0.293 360 G C -1.758 172.695 174.900 -0.746 0.000 1.287 360 G CA -0.881 43.856 45.100 -0.604 0.000 0.850 360 G HN 0.369 nan 8.290 nan 0.000 0.515 361 R N -0.132 119.815 120.500 -0.922 0.000 2.371 361 R HA 0.514 4.853 4.340 -0.001 0.000 0.312 361 R C -1.418 174.463 176.300 -0.698 0.000 0.980 361 R CA -0.395 55.359 56.100 -0.577 0.000 0.867 361 R CB 1.208 31.336 30.300 -0.286 0.000 1.163 361 R HN 0.271 nan 8.270 nan 0.000 0.492 362 F N 1.491 121.435 119.950 -0.009 0.000 2.436 362 F HA 0.423 4.949 4.527 -0.001 0.000 0.340 362 F C 0.601 176.363 175.800 -0.064 0.000 1.113 362 F CA -0.616 57.384 58.000 -0.000 0.000 1.022 362 F CB 1.643 40.687 39.000 0.073 0.000 1.128 362 F HN 0.205 nan 8.300 nan 0.000 0.466 363 Q N 0.738 120.593 119.800 0.093 0.000 2.458 363 Q HA 0.619 4.959 4.340 -0.001 0.000 0.282 363 Q C 0.605 176.612 176.000 0.012 0.000 1.106 363 Q CA -0.435 55.374 55.803 0.011 0.000 0.814 363 Q CB 2.647 31.382 28.738 -0.006 0.000 1.425 363 Q HN 0.867 nan 8.270 nan 0.000 0.437 364 G N 0.984 109.775 108.800 -0.016 0.000 2.629 364 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.313 364 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.313 364 G C 0.907 175.797 174.900 -0.018 0.000 1.217 364 G CA 0.946 46.038 45.100 -0.012 0.000 0.994 364 G HN 0.892 nan 8.290 nan 0.000 0.549 365 S N -0.406 115.288 115.700 -0.011 0.000 2.414 365 S HA 0.004 4.474 4.470 -0.001 0.000 0.227 365 S C 2.111 176.684 174.600 -0.045 0.000 1.022 365 S CA 1.752 59.936 58.200 -0.026 0.000 0.958 365 S CB -0.132 63.053 63.200 -0.024 0.000 0.797 365 S HN 0.733 nan 8.310 nan 0.000 0.493 366 Q N 0.886 120.684 119.800 -0.004 0.000 2.364 366 Q HA 0.039 4.378 4.340 -0.001 0.000 0.207 366 Q C 2.094 178.071 176.000 -0.039 0.000 0.970 366 Q CA 0.747 56.557 55.803 0.012 0.000 0.888 366 Q CB -0.159 28.702 28.738 0.206 0.000 0.951 366 Q HN 0.556 nan 8.270 nan 0.000 0.469 367 K N 0.715 121.093 120.400 -0.035 0.000 2.152 367 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 367 K C 0.613 177.113 176.600 -0.166 0.000 1.048 367 K CA 1.168 57.375 56.287 -0.133 0.000 0.933 367 K CB 0.206 32.550 32.500 -0.260 0.000 0.721 367 K HN 0.198 nan 8.250 nan 0.000 0.447 368 D N 0.211 120.540 120.400 -0.118 0.000 2.340 368 D HA -0.031 4.609 4.640 -0.001 0.000 0.220 368 D C 0.981 177.126 176.300 -0.259 0.000 1.039 368 D CA 0.251 54.201 54.000 -0.084 0.000 0.866 368 D CB 0.043 40.809 40.800 -0.056 0.000 0.913 368 D HN 0.140 nan 8.370 nan 0.000 0.523 369 N N -0.151 118.246 118.700 -0.506 0.000 2.331 369 N HA -0.050 4.689 4.740 -0.001 0.000 0.180 369 N C 0.078 174.905 175.510 -1.139 0.000 1.019 369 N CA 0.649 53.085 53.050 -1.024 0.000 0.881 369 N CB 0.278 37.820 38.487 -1.576 0.000 0.972 369 N HN 0.309 nan 8.380 nan 0.000 0.435 370 W N -0.990 120.151 121.300 -0.264 0.000 3.032 370 W HA 0.590 5.250 4.660 -0.001 0.000 0.341 370 W C 0.988 177.459 176.519 -0.079 0.000 1.202 370 W CA -0.771 56.436 57.345 -0.230 0.000 1.132 370 W CB 0.194 29.376 29.460 -0.463 0.000 1.465 370 W HN 0.098 nan 8.180 nan 0.000 0.576 371 G N 0.899 109.865 108.800 0.276 0.000 2.594 371 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.297 371 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.297 371 G C 0.557 175.742 174.900 0.474 0.000 1.273 371 G CA 1.414 46.716 45.100 0.337 0.000 0.974 371 G HN 1.278 nan 8.290 nan 0.000 0.552 372 H N -1.342 118.081 119.070 0.589 0.000 2.495 372 H HA 0.332 4.887 4.556 -0.001 0.000 0.287 372 H C 2.275 177.646 175.328 0.072 0.000 1.033 372 H CA 1.674 57.910 56.048 0.313 0.000 1.307 372 H CB -0.242 29.594 29.762 0.123 0.000 1.401 372 H HN 0.356 nan 8.280 nan 0.000 0.555 373 F N 1.073 120.840 119.950 -0.304 0.000 2.234 373 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 373 F C 2.699 178.412 175.800 -0.146 0.000 1.087 373 F CA 1.200 59.070 58.000 -0.217 0.000 1.340 373 F CB -0.173 38.689 39.000 -0.230 0.000 1.031 373 F HN 0.158 nan 8.300 nan 0.000 0.500 374 R N 0.831 121.364 120.500 0.054 0.000 2.073 374 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 374 R C 2.077 178.324 176.300 -0.088 0.000 1.134 374 R CA 1.595 57.670 56.100 -0.043 0.000 0.952 374 R CB -1.196 29.082 30.300 -0.036 0.000 0.850 374 R HN 0.286 nan 8.270 nan 0.000 0.433 375 L N 1.124 122.309 121.223 -0.063 0.000 2.012 375 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 375 L C 2.252 178.936 176.870 -0.309 0.000 1.073 375 L CA 2.203 56.920 54.840 -0.205 0.000 0.748 375 L CB -0.713 41.221 42.059 -0.209 0.000 0.891 375 L HN 0.329 nan 8.230 nan 0.000 0.431 376 K N -0.578 119.657 120.400 -0.275 0.000 2.032 376 K HA -0.289 4.030 4.320 -0.001 0.000 0.209 376 K C 2.296 178.737 176.600 -0.264 0.000 1.048 376 K CA 1.865 57.965 56.287 -0.311 0.000 0.927 376 K CB -0.146 32.129 32.500 -0.375 0.000 0.712 376 K HN 0.159 nan 8.250 nan 0.000 0.441 377 K N 1.122 121.401 120.400 -0.202 0.000 2.057 377 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 377 K C 1.923 178.388 176.600 -0.225 0.000 1.049 377 K CA 1.389 57.570 56.287 -0.175 0.000 0.931 377 K CB -0.313 32.117 32.500 -0.118 0.000 0.714 377 K HN 0.205 nan 8.250 nan 0.000 0.440 378 L N 0.070 121.146 121.223 -0.244 0.000 2.056 378 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 378 L C 2.313 178.980 176.870 -0.338 0.000 1.078 378 L CA 0.969 55.642 54.840 -0.279 0.000 0.749 378 L CB -0.346 41.493 42.059 -0.366 0.000 0.901 378 L HN 0.165 nan 8.230 nan 0.000 0.433 379 L N -0.021 120.974 121.223 -0.380 0.000 2.093 379 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 379 L C 2.747 179.446 176.870 -0.285 0.000 1.085 379 L CA 1.187 55.799 54.840 -0.379 0.000 0.755 379 L CB -0.526 41.263 42.059 -0.449 0.000 0.904 379 L HN 0.315 nan 8.230 nan 0.000 0.435 380 K N 0.144 120.380 120.400 -0.273 0.000 2.057 380 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 380 K C 1.286 177.724 176.600 -0.269 0.000 1.050 380 K CA 1.845 57.991 56.287 -0.234 0.000 0.935 380 K CB 0.009 32.386 32.500 -0.205 0.000 0.715 380 K HN 0.202 nan 8.250 nan 0.000 0.439 381 D N -0.161 120.011 120.400 -0.379 0.000 2.213 381 D HA -0.043 4.597 4.640 -0.001 0.000 0.205 381 D C 1.035 176.917 176.300 -0.697 0.000 0.961 381 D CA 0.951 54.604 54.000 -0.579 0.000 0.853 381 D CB 0.167 40.467 40.800 -0.833 0.000 0.967 381 D HN 0.403 nan 8.370 nan 0.000 0.496 382 H N -1.238 117.716 119.070 -0.192 0.000 2.916 382 H HA 0.600 5.155 4.556 -0.001 0.000 0.262 382 H C -0.087 175.153 175.328 -0.146 0.000 1.178 382 H CA -0.143 55.808 56.048 -0.162 0.000 1.090 382 H CB 0.893 30.519 29.762 -0.228 0.000 1.657 382 H HN -0.034 nan 8.280 nan 0.000 0.601 383 A N 1.339 124.100 122.820 -0.098 0.000 2.380 383 A HA 0.637 4.956 4.320 -0.001 0.000 0.315 383 A C -0.051 177.464 177.584 -0.115 0.000 1.101 383 A CA -0.600 51.381 52.037 -0.094 0.000 0.771 383 A CB 1.412 20.346 19.000 -0.111 0.000 1.287 383 A HN 0.186 nan 8.150 nan 0.000 0.436 384 S N 0.573 116.201 115.700 -0.119 0.000 2.532 384 S HA 0.729 5.199 4.470 -0.001 0.000 0.301 384 S C 0.089 174.581 174.600 -0.181 0.000 1.083 384 S CA -0.134 57.987 58.200 -0.132 0.000 1.025 384 S CB 1.337 64.472 63.200 -0.109 0.000 1.056 384 S HN 1.405 nan 8.310 nan 0.000 0.494 385 S N 2.718 118.312 115.700 -0.176 0.000 2.632 385 S HA 0.766 5.235 4.470 -0.001 0.000 0.267 385 S C 0.101 174.563 174.600 -0.229 0.000 1.276 385 S CA -0.799 57.269 58.200 -0.219 0.000 0.998 385 S CB 0.507 63.603 63.200 -0.173 0.000 0.953 385 S HN 1.014 nan 8.310 nan 0.000 0.547 386 M N -1.547 117.883 119.600 -0.283 0.000 2.948 386 M HA 0.710 5.189 4.480 -0.001 0.000 0.278 386 M C -3.386 172.820 176.300 -0.156 0.000 1.293 386 M CA -2.120 53.044 55.300 -0.228 0.000 0.777 386 M CB -0.403 32.001 32.600 -0.327 0.000 1.713 386 M HN 0.361 nan 8.290 nan 0.000 0.444 387 P HA 0.392 nan 4.420 nan 0.000 0.276 387 P C -0.987 176.328 177.300 0.026 0.000 1.252 387 P CA -0.026 63.059 63.100 -0.025 0.000 0.802 387 P CB 0.125 31.826 31.700 0.001 0.000 1.035 388 N N -0.690 118.036 118.700 0.043 0.000 2.693 388 N HA -0.257 4.483 4.740 -0.001 0.000 0.250 388 N C 0.918 176.517 175.510 0.148 0.000 1.033 388 N CA 1.059 54.165 53.050 0.094 0.000 0.747 388 N CB -2.131 36.422 38.487 0.110 0.000 0.964 388 N HN 0.528 nan 8.380 nan 0.000 0.540 389 A N 0.026 122.828 122.820 -0.030 0.000 1.940 389 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 389 A C 1.996 179.592 177.584 0.020 0.000 1.176 389 A CA 1.807 53.746 52.037 -0.164 0.000 0.631 389 A CB -0.321 18.530 19.000 -0.249 0.000 0.814 389 A HN 0.494 nan 8.150 nan 0.000 0.446 390 E N 0.946 121.165 120.200 0.032 0.000 2.209 390 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 390 E C 1.947 178.600 176.600 0.088 0.000 0.993 390 E CA 1.535 57.962 56.400 0.045 0.000 0.819 390 E CB -0.484 29.231 29.700 0.026 0.000 0.745 390 E HN 0.748 nan 8.360 nan 0.000 0.477 391 S N -0.876 114.907 115.700 0.138 0.000 2.575 391 S HA 0.022 4.491 4.470 -0.001 0.000 0.215 391 S C -0.195 174.470 174.600 0.107 0.000 0.966 391 S CA -0.442 57.825 58.200 0.111 0.000 0.911 391 S CB -0.283 62.950 63.200 0.054 0.000 0.780 391 S HN 0.176 nan 8.310 nan 0.000 0.514 392 W N 4.065 125.292 121.300 -0.122 0.000 2.485 392 W HA 0.432 5.092 4.660 -0.000 0.000 0.315 392 W C -2.698 173.714 176.519 -0.179 0.000 1.304 392 W CA -2.346 54.886 57.345 -0.189 0.000 1.345 392 W CB -0.422 28.934 29.460 -0.173 0.000 1.368 392 W HN 0.086 nan 8.180 nan 0.000 0.497 393 P HA 0.101 nan 4.420 nan 0.000 0.273 393 P C -0.587 176.688 177.300 -0.043 0.000 1.250 393 P CA -0.266 62.803 63.100 -0.053 0.000 0.793 393 P CB 0.750 32.297 31.700 -0.255 0.000 1.011 394 V N 1.295 121.239 119.914 0.050 0.000 2.459 394 V HA 0.338 4.458 4.120 -0.001 0.000 0.295 394 V C -0.057 176.094 176.094 0.095 0.000 1.029 394 V CA -0.536 61.775 62.300 0.018 0.000 0.874 394 V CB 1.978 33.829 31.823 0.047 0.000 0.985 394 V HN 0.189 nan 8.190 nan 0.000 0.438 395 V N 3.475 123.405 119.914 0.027 0.000 2.540 395 V HA 0.854 4.973 4.120 -0.001 0.000 0.302 395 V C 0.460 176.617 176.094 0.105 0.000 1.035 395 V CA -0.300 62.054 62.300 0.090 0.000 0.873 395 V CB 1.799 33.655 31.823 0.055 0.000 0.992 395 V HN 0.977 nan 8.190 nan 0.000 0.428 396 G N 3.050 111.948 108.800 0.162 0.000 2.542 396 G HA2 0.667 4.626 3.960 -0.001 0.000 0.311 396 G HA3 0.667 4.626 3.960 -0.001 0.000 0.311 396 G C -1.430 173.459 174.900 -0.019 0.000 1.298 396 G CA -0.377 44.777 45.100 0.091 0.000 0.973 396 G HN 0.489 nan 8.290 nan 0.000 0.487 397 Q N 0.988 120.636 119.800 -0.253 0.000 2.268 397 Q HA 0.606 4.946 4.340 -0.001 0.000 0.266 397 Q C -1.917 173.940 176.000 -0.239 0.000 1.006 397 Q CA -0.658 54.907 55.803 -0.397 0.000 0.824 397 Q CB 2.057 30.582 28.738 -0.355 0.000 1.306 397 Q HN 0.688 nan 8.270 nan 0.000 0.424 398 F N -0.155 119.717 119.950 -0.129 0.000 2.877 398 F HA 0.571 5.098 4.527 -0.001 0.000 0.319 398 F C 0.203 175.983 175.800 -0.032 0.000 1.174 398 F CA -0.420 57.541 58.000 -0.065 0.000 0.903 398 F CB 0.974 39.978 39.000 0.006 0.000 1.357 398 F HN 0.297 nan 8.300 nan 0.000 0.472 399 S N -1.014 114.819 115.700 0.221 0.000 2.701 399 S HA 0.527 4.997 4.470 -0.001 0.000 0.242 399 S C -0.226 174.544 174.600 0.283 0.000 1.025 399 S CA 0.254 58.525 58.200 0.118 0.000 1.016 399 S CB 0.072 63.197 63.200 -0.125 0.000 0.977 399 S HN 0.901 nan 8.310 nan 0.000 0.546 400 S N 0.235 116.109 115.700 0.290 0.000 2.537 400 S HA 0.698 5.167 4.470 -0.001 0.000 0.270 400 S C -1.737 172.763 174.600 -0.167 0.000 1.142 400 S CA -0.426 57.807 58.200 0.054 0.000 0.870 400 S CB 1.782 64.941 63.200 -0.068 0.000 1.112 400 S HN 0.289 nan 8.310 nan 0.000 0.466 401 V N 2.909 122.586 119.914 -0.396 0.000 2.638 401 V HA 0.770 4.890 4.120 -0.001 0.000 0.306 401 V C 0.910 176.757 176.094 -0.411 0.000 1.052 401 V CA -0.304 61.634 62.300 -0.603 0.000 0.885 401 V CB 1.468 32.591 31.823 -1.168 0.000 0.999 401 V HN 1.000 nan 8.190 nan 0.000 0.424 402 G N 2.065 110.657 108.800 -0.347 0.000 2.531 402 G HA2 0.540 4.500 3.960 -0.001 0.000 0.313 402 G HA3 0.540 4.500 3.960 -0.001 0.000 0.313 402 G C 0.052 174.829 174.900 -0.204 0.000 1.238 402 G CA -0.310 44.641 45.100 -0.248 0.000 0.994 402 G HN 0.908 nan 8.290 nan 0.000 0.493 403 S N -0.271 115.334 115.700 -0.157 0.000 2.455 403 S HA 0.248 4.717 4.470 -0.001 0.000 0.278 403 S C 0.805 175.312 174.600 -0.155 0.000 1.216 403 S CA -0.648 57.487 58.200 -0.108 0.000 1.055 403 S CB 0.892 64.052 63.200 -0.067 0.000 0.939 403 S HN 0.420 nan 8.310 nan 0.000 0.494 404 L N 2.749 123.926 121.223 -0.076 0.000 2.616 404 L HA 0.438 4.778 4.340 -0.001 0.000 0.229 404 L C 1.278 178.261 176.870 0.188 0.000 1.110 404 L CA 0.211 55.048 54.840 -0.005 0.000 0.884 404 L CB -0.723 41.416 42.059 0.132 0.000 1.115 404 L HN 1.061 nan 8.230 nan 0.000 0.481 405 G N -0.747 108.177 108.800 0.207 0.000 2.381 405 G HA2 0.060 4.019 3.960 -0.001 0.000 0.672 405 G HA3 0.060 4.019 3.960 -0.001 0.000 0.672 405 G C 0.195 175.300 174.900 0.342 0.000 1.324 405 G CA -0.362 44.864 45.100 0.211 0.000 0.975 405 G HN -0.080 nan 8.290 nan 0.000 0.593 406 A N -0.512 122.417 122.820 0.182 0.000 2.119 406 A HA 0.461 4.780 4.320 -0.001 0.000 0.217 406 A C 1.017 178.616 177.584 0.025 0.000 1.153 406 A CA 2.566 54.710 52.037 0.179 0.000 0.692 406 A CB -0.517 18.523 19.000 0.067 0.000 0.799 406 A HN 1.942 nan 8.150 nan 0.000 0.458 407 D N -3.787 116.415 120.400 -0.330 0.000 2.643 407 D HA 0.222 4.861 4.640 -0.001 0.000 0.283 407 D C 0.430 175.884 176.300 -1.410 0.000 1.242 407 D CA -0.034 53.255 54.000 -1.184 0.000 0.863 407 D CB 0.011 40.442 40.800 -0.614 0.000 1.382 407 D HN 0.114 nan 8.370 nan 0.000 0.444 408 E N -0.232 118.913 120.200 -1.757 0.000 2.265 408 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 408 E C 1.043 177.406 176.600 -0.395 0.000 0.996 408 E CA 1.461 57.232 56.400 -1.049 0.000 0.832 408 E CB -0.204 29.184 29.700 -0.520 0.000 0.756 408 E HN 0.370 nan 8.360 nan 0.000 0.491 409 S N 0.111 115.616 115.700 -0.325 0.000 2.527 409 S HA 0.059 4.528 4.470 -0.001 0.000 0.222 409 S C 1.639 176.188 174.600 -0.084 0.000 0.985 409 S CA -0.106 57.997 58.200 -0.160 0.000 0.921 409 S CB 0.188 63.308 63.200 -0.134 0.000 0.772 409 S HN 0.063 nan 8.310 nan 0.000 0.529 410 K N -0.242 120.114 120.400 -0.072 0.000 2.155 410 K HA 0.056 4.375 4.320 -0.001 0.000 0.203 410 K C 1.182 177.901 176.600 0.198 0.000 1.052 410 K CA 1.033 57.348 56.287 0.048 0.000 0.948 410 K CB -0.200 32.332 32.500 0.053 0.000 0.728 410 K HN 0.742 nan 8.250 nan 0.000 0.448 411 W N -1.418 119.863 121.300 -0.032 0.000 5.194 411 W HA 0.076 4.736 4.660 -0.001 0.000 0.160 411 W C 1.426 177.938 176.519 -0.013 0.000 1.096 411 W CA -0.358 56.984 57.345 -0.006 0.000 1.802 411 W CB -0.401 29.064 29.460 0.009 0.000 0.525 411 W HN -0.156 nan 8.180 nan 0.000 1.087 412 L N 1.672 123.026 121.223 0.218 0.000 1.956 412 L HA -0.165 4.175 4.340 -0.001 0.000 0.216 412 L C 1.855 178.656 176.870 -0.114 0.000 1.073 412 L CA 2.932 57.801 54.840 0.048 0.000 0.762 412 L CB -1.198 40.996 42.059 0.224 0.000 0.889 412 L HN 0.276 nan 8.230 nan 0.000 0.433 413 C N -0.840 118.406 119.300 -0.091 0.000 2.539 413 C HA 0.072 4.531 4.460 -0.001 0.000 0.268 413 C C 2.826 177.737 174.990 -0.133 0.000 1.395 413 C CA 0.583 59.542 59.018 -0.099 0.000 1.757 413 C CB -1.287 26.420 27.740 -0.055 0.000 1.851 413 C HN 0.809 nan 8.230 nan 0.000 0.545 414 S N 2.007 117.616 115.700 -0.152 0.000 2.370 414 S HA -0.070 4.400 4.470 -0.001 0.000 0.214 414 S C 1.667 176.139 174.600 -0.213 0.000 1.033 414 S CA 0.989 59.105 58.200 -0.140 0.000 0.941 414 S CB -0.597 62.557 63.200 -0.077 0.000 0.886 414 S HN 0.798 nan 8.310 nan 0.000 0.521 415 E N -0.192 119.813 120.200 -0.324 0.000 2.162 415 E HA 0.073 4.423 4.350 -0.001 0.000 0.193 415 E C 1.955 178.103 176.600 -0.752 0.000 0.953 415 E CA 0.111 56.274 56.400 -0.395 0.000 0.849 415 E CB -0.623 28.988 29.700 -0.148 0.000 0.810 415 E HN 0.407 nan 8.360 nan 0.000 0.470 416 F N 2.799 121.977 119.950 -1.286 0.000 2.026 416 F HA -0.119 4.407 4.527 -0.001 0.000 0.296 416 F C 2.411 177.760 175.800 -0.752 0.000 1.133 416 F CA 2.169 59.371 58.000 -1.330 0.000 1.188 416 F CB -0.218 37.803 39.000 -1.632 0.000 0.968 416 F HN -0.109 nan 8.300 nan 0.000 0.476 417 K N -0.038 120.039 120.400 -0.539 0.000 2.097 417 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 417 K C 2.081 178.452 176.600 -0.381 0.000 1.049 417 K CA 1.540 57.570 56.287 -0.428 0.000 0.933 417 K CB -0.190 32.203 32.500 -0.178 0.000 0.717 417 K HN 0.197 nan 8.250 nan 0.000 0.442 418 E N 0.502 120.492 120.200 -0.350 0.000 2.058 418 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 418 E C 2.108 178.511 176.600 -0.328 0.000 0.997 418 E CA 1.246 57.477 56.400 -0.281 0.000 0.801 418 E CB -0.246 29.306 29.700 -0.246 0.000 0.746 418 E HN 0.243 nan 8.360 nan 0.000 0.450 419 S N 0.395 115.833 115.700 -0.436 0.000 2.356 419 S HA -0.070 4.399 4.470 -0.001 0.000 0.223 419 S C 1.978 176.328 174.600 -0.417 0.000 1.032 419 S CA 0.999 58.944 58.200 -0.425 0.000 1.005 419 S CB -0.138 62.844 63.200 -0.364 0.000 0.867 419 S HN 0.258 nan 8.310 nan 0.000 0.449 420 M N 0.901 120.194 119.600 -0.511 0.000 2.374 420 M HA -0.049 4.431 4.480 -0.001 0.000 0.264 420 M C 1.331 177.608 176.300 -0.038 0.000 1.067 420 M CA 0.926 56.045 55.300 -0.301 0.000 1.103 420 M CB -0.345 32.002 32.600 -0.421 0.000 1.402 420 M HN 0.326 nan 8.290 nan 0.000 0.444 421 L N -2.971 118.179 121.223 -0.122 0.000 2.592 421 L HA 0.274 4.613 4.340 -0.001 0.000 0.227 421 L C 0.597 177.426 176.870 -0.068 0.000 1.127 421 L CA 0.105 54.917 54.840 -0.046 0.000 0.884 421 L CB -1.480 40.540 42.059 -0.064 0.000 1.065 421 L HN -0.213 nan 8.230 nan 0.000 0.457 422 T N 2.731 117.208 114.554 -0.129 0.000 2.934 422 T HA 0.431 4.780 4.350 -0.001 0.000 0.306 422 T C -0.126 174.498 174.700 -0.128 0.000 1.042 422 T CA 0.645 62.653 62.100 -0.154 0.000 1.145 422 T CB 0.373 69.111 68.868 -0.218 0.000 0.982 422 T HN 0.189 nan 8.240 nan 0.000 0.544 423 L N 2.761 123.902 121.223 -0.137 0.000 2.580 423 L HA 0.527 4.867 4.340 -0.001 0.000 0.266 423 L C 0.684 177.463 176.870 -0.152 0.000 0.955 423 L CA -0.714 54.041 54.840 -0.141 0.000 0.886 423 L CB 1.458 43.427 42.059 -0.151 0.000 1.263 423 L HN 1.001 nan 8.230 nan 0.000 0.406 435 V N 4.340 124.287 119.914 0.054 0.000 2.585 435 V HA 0.331 4.450 4.120 -0.001 0.000 0.296 435 V C -2.262 173.906 176.094 0.123 0.000 1.035 435 V CA -0.900 61.447 62.300 0.078 0.000 1.084 435 V CB 0.301 32.158 31.823 0.056 0.000 0.953 435 V HN 0.263 nan 8.190 nan 0.000 0.483 436 P HA 0.288 nan 4.420 nan 0.000 0.276 436 P C -0.846 176.657 177.300 0.340 0.000 1.230 436 P CA -0.436 62.815 63.100 0.251 0.000 0.776 436 P CB 0.742 32.663 31.700 0.368 0.000 0.888 437 L N 5.060 126.490 121.223 0.346 0.000 2.305 437 L HA 0.463 4.803 4.340 -0.001 0.000 0.284 437 L C -1.465 175.667 176.870 0.437 0.000 1.013 437 L CA -0.583 54.496 54.840 0.400 0.000 0.819 437 L CB 0.278 42.546 42.059 0.347 0.000 1.227 437 L HN 0.216 nan 8.230 nan 0.000 0.417 438 Y N 5.718 126.125 120.300 0.179 0.000 2.328 438 Y HA 0.589 5.139 4.550 -0.001 0.000 0.337 438 Y C -0.538 175.425 175.900 0.105 0.000 0.966 438 Y CA -0.849 57.260 58.100 0.016 0.000 1.136 438 Y CB 1.406 39.721 38.460 -0.241 0.000 1.170 438 Y HN 0.397 nan 8.280 nan 0.000 0.470 439 L N 5.427 126.876 121.223 0.377 0.000 2.313 439 L HA 0.588 4.928 4.340 -0.001 0.000 0.283 439 L C -0.623 176.284 176.870 0.061 0.000 1.013 439 L CA -0.588 54.445 54.840 0.322 0.000 0.816 439 L CB 1.587 43.993 42.059 0.579 0.000 1.236 439 L HN 0.509 nan 8.230 nan 0.000 0.419 440 I N 3.669 124.087 120.570 -0.254 0.000 2.339 440 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 440 I C -1.095 174.627 176.117 -0.658 0.000 0.994 440 I CA -0.557 60.552 61.300 -0.318 0.000 1.191 440 I CB 1.203 39.014 38.000 -0.316 0.000 1.343 440 I HN 0.490 nan 8.210 nan 0.000 0.458 441 Y N 8.126 128.064 120.300 -0.603 0.000 2.436 441 Y HA 0.398 4.947 4.550 -0.001 0.000 0.327 441 Y C -2.784 173.048 175.900 -0.114 0.000 1.138 441 Y CA -2.106 55.620 58.100 -0.624 0.000 1.042 441 Y CB 2.336 40.174 38.460 -1.037 0.000 1.302 441 Y HN 0.369 nan 8.280 nan 0.000 0.439 442 P HA 0.033 nan 4.420 nan 0.000 0.262 442 P C -0.700 176.519 177.300 -0.135 0.000 1.182 442 P CA 0.463 63.341 63.100 -0.371 0.000 0.761 442 P CB 0.665 32.023 31.700 -0.568 0.000 0.795 443 S N 1.795 117.444 115.700 -0.086 0.000 2.614 443 S HA 0.106 4.575 4.470 -0.001 0.000 0.265 443 S C 1.389 175.954 174.600 -0.060 0.000 1.303 443 S CA -0.650 57.431 58.200 -0.199 0.000 1.000 443 S CB 0.265 63.152 63.200 -0.521 0.000 0.935 443 S HN 0.172 nan 8.310 nan 0.000 0.551 444 V N 1.076 120.983 119.914 -0.012 0.000 2.332 444 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 444 V C 2.806 178.874 176.094 -0.044 0.000 1.055 444 V CA 2.498 64.817 62.300 0.032 0.000 1.038 444 V CB -1.319 30.429 31.823 -0.125 0.000 0.651 444 V HN 1.010 nan 8.190 nan 0.000 0.450 445 E N 0.687 120.830 120.200 -0.095 0.000 2.106 445 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 445 E C 1.917 178.435 176.600 -0.135 0.000 0.984 445 E CA 1.683 58.021 56.400 -0.104 0.000 0.806 445 E CB -0.415 29.227 29.700 -0.097 0.000 0.750 445 E HN 0.731 nan 8.360 nan 0.000 0.458 446 N N -0.778 117.839 118.700 -0.139 0.000 2.069 446 N HA -0.180 4.559 4.740 -0.001 0.000 0.191 446 N C 1.710 177.094 175.510 -0.211 0.000 1.031 446 N CA 1.506 54.477 53.050 -0.132 0.000 0.852 446 N CB 0.003 38.427 38.487 -0.104 0.000 1.018 446 N HN 0.019 nan 8.380 nan 0.000 0.423 447 V N 1.239 120.985 119.914 -0.280 0.000 2.307 447 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 447 V C 2.367 178.194 176.094 -0.444 0.000 1.045 447 V CA 1.474 63.508 62.300 -0.443 0.000 1.024 447 V CB -0.539 30.855 31.823 -0.715 0.000 0.651 447 V HN 0.307 nan 8.190 nan 0.000 0.449 448 R N 0.662 120.914 120.500 -0.414 0.000 2.091 448 R HA -0.176 4.164 4.340 -0.001 0.000 0.238 448 R C 2.142 178.190 176.300 -0.420 0.000 1.136 448 R CA 2.091 57.813 56.100 -0.630 0.000 0.959 448 R CB -0.388 29.654 30.300 -0.431 0.000 0.856 448 R HN 0.677 nan 8.270 nan 0.000 0.437 449 T N -1.366 113.025 114.554 -0.272 0.000 3.107 449 T HA 0.078 4.427 4.350 -0.001 0.000 0.249 449 T C 0.816 175.403 174.700 -0.187 0.000 1.096 449 T CA 0.094 62.071 62.100 -0.205 0.000 1.012 449 T CB -0.040 68.742 68.868 -0.143 0.000 0.977 449 T HN 0.263 nan 8.240 nan 0.000 0.527 450 S N 0.740 116.312 115.700 -0.213 0.000 2.608 450 S HA 0.358 4.828 4.470 -0.001 0.000 0.261 450 S C 1.355 175.871 174.600 -0.140 0.000 1.314 450 S CA -0.859 57.237 58.200 -0.173 0.000 0.992 450 S CB 0.408 63.477 63.200 -0.219 0.000 0.935 450 S HN 0.264 nan 8.310 nan 0.000 0.564 451 L N 0.539 121.702 121.223 -0.100 0.000 2.042 451 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 451 L C 2.757 179.670 176.870 0.073 0.000 1.076 451 L CA 1.809 56.620 54.840 -0.049 0.000 0.749 451 L CB -0.644 41.382 42.059 -0.055 0.000 0.893 451 L HN 0.794 nan 8.230 nan 0.000 0.432 452 E N -0.651 119.574 120.200 0.040 0.000 2.230 452 E HA 0.103 4.453 4.350 -0.001 0.000 0.192 452 E C 1.202 177.896 176.600 0.157 0.000 0.987 452 E CA 0.403 56.875 56.400 0.120 0.000 0.841 452 E CB 0.136 29.834 29.700 -0.004 0.000 0.783 452 E HN 0.512 nan 8.360 nan 0.000 0.481 453 G N 0.577 109.370 108.800 -0.011 0.000 2.542 453 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.235 453 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.235 453 G C 0.269 175.046 174.900 -0.205 0.000 1.286 453 G CA 0.093 45.128 45.100 -0.108 0.000 0.904 453 G HN 0.152 nan 8.290 nan 0.000 0.577 454 Y N 1.603 121.851 120.300 -0.085 0.000 2.207 454 Y HA -0.019 4.531 4.550 -0.001 0.000 0.287 454 Y C 0.798 176.415 175.900 -0.471 0.000 1.156 454 Y CA 2.453 60.372 58.100 -0.301 0.000 1.182 454 Y CB -1.612 36.899 38.460 0.085 0.000 0.979 454 Y HN 0.350 nan 8.280 nan 0.000 0.521 455 P HA -0.203 nan 4.420 nan 0.000 0.220 455 P C 1.401 178.642 177.300 -0.098 0.000 1.144 455 P CA 2.025 65.186 63.100 0.101 0.000 0.800 455 P CB -0.168 31.628 31.700 0.161 0.000 0.772 456 A N -0.061 122.617 122.820 -0.236 0.000 1.978 456 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 456 A C 2.422 179.736 177.584 -0.450 0.000 1.170 456 A CA 1.962 53.813 52.037 -0.311 0.000 0.636 456 A CB -1.826 16.947 19.000 -0.378 0.000 0.810 456 A HN 0.308 nan 8.150 nan 0.000 0.448 457 G N -0.776 107.557 108.800 -0.778 0.000 2.509 457 G HA2 0.091 4.051 3.960 -0.001 0.000 0.218 457 G HA3 0.091 4.051 3.960 -0.001 0.000 0.218 457 G C 1.324 176.271 174.900 0.079 0.000 1.124 457 G CA 0.995 45.523 45.100 -0.954 0.000 0.776 457 G HN 0.707 nan 8.290 nan 0.000 0.547 458 G N 0.052 108.957 108.800 0.175 0.000 2.559 458 G HA2 0.031 3.991 3.960 -0.001 0.000 0.216 458 G HA3 0.031 3.991 3.960 -0.001 0.000 0.216 458 G C 1.347 176.490 174.900 0.404 0.000 1.126 458 G CA 1.012 46.423 45.100 0.518 0.000 0.778 458 G HN 0.390 nan 8.290 nan 0.000 0.543 459 S N -0.375 115.430 115.700 0.174 0.000 2.664 459 S HA 0.395 4.865 4.470 -0.001 0.000 0.245 459 S C 0.099 174.762 174.600 0.105 0.000 1.019 459 S CA -0.348 57.936 58.200 0.141 0.000 0.996 459 S CB 0.282 63.522 63.200 0.067 0.000 0.878 459 S HN 0.180 nan 8.310 nan 0.000 0.493 460 L N 2.600 123.879 121.223 0.093 0.000 2.529 460 L HA 0.338 4.677 4.340 -0.001 0.000 0.246 460 L C -2.551 174.427 176.870 0.180 0.000 1.394 460 L CA -1.612 53.313 54.840 0.143 0.000 0.906 460 L CB 1.393 43.472 42.059 0.033 0.000 1.170 460 L HN -0.128 nan 8.230 nan 0.000 0.501 461 P HA -0.069 nan 4.420 nan 0.000 0.246 461 P C -0.525 176.338 177.300 -0.729 0.000 1.686 461 P CA -0.017 62.399 63.100 -1.140 0.000 0.867 461 P CB -0.458 30.588 31.700 -1.091 0.000 1.733 462 Y N 2.338 122.453 120.300 -0.309 0.000 2.436 462 Y HA 0.251 4.800 4.550 -0.001 0.000 0.343 462 Y C 0.644 176.582 175.900 0.063 0.000 1.008 462 Y CA -1.524 56.523 58.100 -0.087 0.000 1.241 462 Y CB 0.298 38.795 38.460 0.062 0.000 1.153 462 Y HN 0.027 nan 8.280 nan 0.000 0.521 463 S N 5.062 120.917 115.700 0.259 0.000 2.585 463 S HA 0.215 4.685 4.470 -0.001 0.000 0.277 463 S C 1.081 175.675 174.600 -0.010 0.000 1.241 463 S CA -0.790 57.591 58.200 0.301 0.000 1.041 463 S CB 1.272 64.687 63.200 0.358 0.000 0.987 463 S HN 0.716 nan 8.310 nan 0.000 0.512 464 I N 2.133 122.702 120.570 -0.003 0.000 2.264 464 I HA -0.149 4.021 4.170 -0.001 0.000 0.248 464 I C 2.323 178.399 176.117 -0.069 0.000 1.111 464 I CA 1.741 62.983 61.300 -0.097 0.000 1.382 464 I CB -0.644 37.312 38.000 -0.075 0.000 1.060 464 I HN 0.841 nan 8.210 nan 0.000 0.418 465 Q N -0.402 119.391 119.800 -0.011 0.000 2.096 465 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 465 Q C 2.173 178.172 176.000 -0.002 0.000 0.982 465 Q CA 2.633 58.435 55.803 -0.001 0.000 0.850 465 Q CB -0.571 28.181 28.738 0.023 0.000 0.901 465 Q HN 0.493 nan 8.270 nan 0.000 0.422 466 T N 0.006 114.570 114.554 0.017 0.000 2.809 466 T HA -0.002 4.348 4.350 -0.001 0.000 0.260 466 T C 1.866 176.587 174.700 0.036 0.000 1.039 466 T CA 0.950 63.083 62.100 0.054 0.000 1.141 466 T CB -0.386 68.578 68.868 0.160 0.000 0.869 466 T HN 0.384 nan 8.240 nan 0.000 0.437 467 A N 2.430 125.189 122.820 -0.101 0.000 1.908 467 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 467 A C 2.202 179.758 177.584 -0.046 0.000 1.181 467 A CA 1.957 53.901 52.037 -0.155 0.000 0.627 467 A CB -0.662 17.989 19.000 -0.581 0.000 0.818 467 A HN 0.769 nan 8.150 nan 0.000 0.445 468 E N 0.206 120.373 120.200 -0.055 0.000 2.265 468 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 468 E C 1.254 177.840 176.600 -0.024 0.000 0.996 468 E CA 1.270 57.652 56.400 -0.030 0.000 0.832 468 E CB -0.264 29.420 29.700 -0.026 0.000 0.756 468 E HN 0.635 nan 8.360 nan 0.000 0.491 469 K N 0.700 121.087 120.400 -0.021 0.000 2.444 469 K HA -0.007 4.312 4.320 -0.001 0.000 0.193 469 K C 0.830 177.431 176.600 0.002 0.000 1.024 469 K CA 0.426 56.716 56.287 0.006 0.000 1.077 469 K CB 0.209 32.722 32.500 0.022 0.000 0.833 469 K HN 0.352 nan 8.250 nan 0.000 0.517 470 Q N -0.594 119.117 119.800 -0.148 0.000 2.458 470 Q HA 0.233 4.573 4.340 -0.001 0.000 0.332 470 Q C -0.317 175.158 176.000 -0.875 0.000 0.825 470 Q CA -0.305 55.221 55.803 -0.463 0.000 1.076 470 Q CB 0.084 28.507 28.738 -0.525 0.000 1.394 470 Q HN -0.099 nan 8.270 nan 0.000 0.393 471 N N 1.403 119.809 118.700 -0.490 0.000 2.348 471 N HA -0.129 4.611 4.740 -0.001 0.000 0.185 471 N C 1.314 176.507 175.510 -0.528 0.000 1.019 471 N CA 1.589 54.313 53.050 -0.544 0.000 0.880 471 N CB -0.128 38.279 38.487 -0.134 0.000 0.965 471 N HN 0.710 nan 8.380 nan 0.000 0.437 472 W N 0.661 121.826 121.300 -0.226 0.000 2.350 472 W HA -0.113 4.547 4.660 -0.000 0.000 0.289 472 W C 1.476 177.936 176.519 -0.098 0.000 1.215 472 W CA 0.027 57.302 57.345 -0.118 0.000 1.236 472 W CB -1.040 28.396 29.460 -0.040 0.000 1.130 472 W HN -0.008 nan 8.180 nan 0.000 0.541 473 L N 1.878 122.418 121.223 -1.139 0.000 2.093 473 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 473 L C 2.551 179.104 176.870 -0.530 0.000 1.085 473 L CA 2.156 56.416 54.840 -0.966 0.000 0.755 473 L CB -1.158 40.087 42.059 -1.357 0.000 0.904 473 L HN 0.039 nan 8.230 nan 0.000 0.435 474 H N -1.583 117.119 119.070 -0.613 0.000 2.518 474 H HA -0.053 4.503 4.556 -0.001 0.000 0.289 474 H C 2.197 177.302 175.328 -0.373 0.000 1.051 474 H CA 0.744 56.355 56.048 -0.728 0.000 1.280 474 H CB -0.105 29.400 29.762 -0.430 0.000 1.380 474 H HN 0.544 nan 8.280 nan 0.000 0.566 475 S N 0.025 115.669 115.700 -0.094 0.000 2.555 475 S HA -0.127 4.343 4.470 -0.001 0.000 0.230 475 S C 1.220 175.709 174.600 -0.186 0.000 0.978 475 S CA 0.479 58.603 58.200 -0.127 0.000 0.934 475 S CB -0.289 62.830 63.200 -0.136 0.000 0.766 475 S HN 0.435 nan 8.310 nan 0.000 0.533 476 Y N 0.510 120.801 120.300 -0.015 0.000 2.482 476 Y HA 0.414 4.963 4.550 -0.001 0.000 0.270 476 Y C 0.604 176.705 175.900 0.334 0.000 1.152 476 Y CA -0.725 57.474 58.100 0.165 0.000 1.292 476 Y CB 0.030 38.649 38.460 0.265 0.000 1.070 476 Y HN 0.243 nan 8.280 nan 0.000 0.528 477 F N 0.286 120.189 119.950 -0.078 0.000 2.412 477 F HA 0.243 4.769 4.527 -0.001 0.000 0.348 477 F C 0.058 175.510 175.800 -0.581 0.000 1.102 477 F CA -0.609 57.190 58.000 -0.335 0.000 1.196 477 F CB 0.548 39.066 39.000 -0.805 0.000 1.144 477 F HN 0.020 nan 8.300 nan 0.000 0.541 478 H N 1.517 120.550 119.070 -0.061 0.000 2.622 478 H HA 0.315 4.870 4.556 -0.001 0.000 0.363 478 H C -0.635 174.843 175.328 0.250 0.000 1.151 478 H CA -1.032 55.082 56.048 0.110 0.000 1.184 478 H CB 1.445 31.265 29.762 0.096 0.000 1.643 478 H HN 0.424 nan 8.280 nan 0.000 0.531 479 K N 1.034 121.682 120.400 0.413 0.000 2.276 479 K HA -0.015 4.304 4.320 -0.001 0.000 0.259 479 K C -0.249 176.437 176.600 0.143 0.000 1.001 479 K CA -0.321 56.130 56.287 0.274 0.000 0.927 479 K CB 1.061 33.633 32.500 0.120 0.000 0.969 479 K HN 0.522 nan 8.250 nan 0.000 0.490 480 W N 2.250 123.501 121.300 -0.083 0.000 2.311 480 W HA 0.193 4.852 4.660 -0.001 0.000 0.310 480 W C -0.802 175.651 176.519 -0.110 0.000 1.274 480 W CA 0.000 57.252 57.345 -0.155 0.000 1.215 480 W CB 1.173 30.505 29.460 -0.213 0.000 1.227 480 W HN 0.429 nan 8.180 nan 0.000 0.523 481 S N 4.415 119.618 115.700 -0.829 0.000 2.572 481 S HA 0.715 5.185 4.470 -0.001 0.000 0.274 481 S C -0.696 173.400 174.600 -0.839 0.000 1.150 481 S CA -0.122 57.691 58.200 -0.644 0.000 0.944 481 S CB 1.429 64.443 63.200 -0.311 0.000 1.071 481 S HN 0.782 nan 8.310 nan 0.000 0.479 482 A N 3.858 126.295 122.820 -0.638 0.000 2.958 482 A HA 0.383 4.703 4.320 -0.001 0.000 0.214 482 A C 0.843 178.238 177.584 -0.315 0.000 0.902 482 A CA -0.291 51.442 52.037 -0.507 0.000 1.136 482 A CB 0.061 18.720 19.000 -0.569 0.000 1.250 482 A HN 0.699 nan 8.150 nan 0.000 0.497 483 E N -0.148 119.898 120.200 -0.256 0.000 2.130 483 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 483 E C 1.911 178.410 176.600 -0.170 0.000 0.998 483 E CA 1.852 58.132 56.400 -0.199 0.000 0.806 483 E CB -0.379 29.241 29.700 -0.134 0.000 0.738 483 E HN 0.611 nan 8.360 nan 0.000 0.459 484 T N 0.584 115.061 114.554 -0.128 0.000 2.778 484 T HA -0.144 4.206 4.350 -0.001 0.000 0.269 484 T C 1.647 176.342 174.700 -0.010 0.000 1.050 484 T CA 1.956 64.032 62.100 -0.041 0.000 1.137 484 T CB -0.063 68.791 68.868 -0.023 0.000 0.860 484 T HN 0.244 nan 8.240 nan 0.000 0.468 485 S N -1.181 114.420 115.700 -0.164 0.000 2.650 485 S HA 0.482 4.952 4.470 -0.001 0.000 0.240 485 S C 1.427 175.714 174.600 -0.523 0.000 1.007 485 S CA 0.455 58.523 58.200 -0.219 0.000 0.984 485 S CB 0.200 63.127 63.200 -0.455 0.000 0.910 485 S HN 0.894 nan 8.310 nan 0.000 0.509 486 G N 1.909 110.223 108.800 -0.810 0.000 2.225 486 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.267 486 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.267 486 G C 0.432 175.000 174.900 -0.553 0.000 1.024 486 G CA 0.381 44.754 45.100 -1.212 0.000 0.784 486 G HN 0.571 nan 8.290 nan 0.000 0.507 487 R N -0.380 119.931 120.500 -0.314 0.000 2.629 487 R HA 0.323 4.662 4.340 -0.001 0.000 0.386 487 R C 2.059 178.414 176.300 0.092 0.000 1.071 487 R CA 0.431 56.480 56.100 -0.085 0.000 1.104 487 R CB 0.220 30.518 30.300 -0.003 0.000 1.370 487 R HN 0.245 nan 8.270 nan 0.000 0.574 488 S N 1.217 116.879 115.700 -0.063 0.000 2.400 488 S HA -0.094 4.376 4.470 -0.001 0.000 0.232 488 S C 1.225 175.906 174.600 0.136 0.000 1.025 488 S CA 1.107 59.292 58.200 -0.026 0.000 0.993 488 S CB -0.047 63.074 63.200 -0.132 0.000 0.808 488 S HN 0.443 nan 8.310 nan 0.000 0.478 489 N N 0.970 119.693 118.700 0.038 0.000 2.270 489 N HA 0.211 4.951 4.740 -0.001 0.000 0.198 489 N C -0.204 175.284 175.510 -0.037 0.000 1.117 489 N CA 0.093 53.137 53.050 -0.009 0.000 0.845 489 N CB 0.473 38.926 38.487 -0.057 0.000 0.980 489 N HN 0.220 nan 8.380 nan 0.000 0.486 490 A N 1.653 124.479 122.820 0.010 0.000 2.412 490 A HA 0.399 4.718 4.320 -0.001 0.000 0.334 490 A C 0.518 177.973 177.584 -0.214 0.000 1.419 490 A CA -0.533 51.458 52.037 -0.077 0.000 0.930 490 A CB 0.324 19.297 19.000 -0.045 0.000 1.149 490 A HN -0.017 nan 8.150 nan 0.000 0.515 491 M N 3.701 123.102 119.600 -0.333 0.000 2.250 491 M HA 0.148 4.628 4.480 -0.001 0.000 0.337 491 M C -2.225 173.656 176.300 -0.698 0.000 1.161 491 M CA -2.103 52.848 55.300 -0.583 0.000 1.088 491 M CB -0.309 32.011 32.600 -0.468 0.000 1.639 491 M HN 0.356 nan 8.290 nan 0.000 0.447 492 P HA 0.113 nan 4.420 nan 0.000 0.281 492 P C -0.079 176.954 177.300 -0.446 0.000 1.252 492 P CA 0.217 62.746 63.100 -0.953 0.000 0.778 492 P CB 0.668 31.483 31.700 -1.475 0.000 0.895 493 H N 2.850 121.717 119.070 -0.338 0.000 3.170 493 H HA 0.300 4.856 4.556 -0.001 0.000 0.264 493 H C 0.626 175.897 175.328 -0.095 0.000 1.113 493 H CA -0.426 55.508 56.048 -0.191 0.000 1.194 493 H CB 0.745 30.405 29.762 -0.169 0.000 1.553 493 H HN 0.340 nan 8.280 nan 0.000 0.538 494 I N 2.297 122.835 120.570 -0.054 0.000 2.938 494 I HA 0.009 4.179 4.170 -0.001 0.000 0.285 494 I C -0.724 175.422 176.117 0.048 0.000 1.182 494 I CA 0.215 61.553 61.300 0.063 0.000 1.388 494 I CB 0.388 38.501 38.000 0.189 0.000 1.390 494 I HN 0.071 nan 8.210 nan 0.000 0.600 495 K N 4.262 124.757 120.400 0.158 0.000 2.443 495 K HA 0.510 4.829 4.320 -0.001 0.000 0.252 495 K C -1.122 175.617 176.600 0.232 0.000 0.933 495 K CA -0.613 55.779 56.287 0.176 0.000 0.792 495 K CB 2.153 34.819 32.500 0.278 0.000 1.185 495 K HN 0.654 nan 8.250 nan 0.000 0.425 496 T N -1.193 113.381 114.554 0.032 0.000 2.900 496 T HA 0.663 5.012 4.350 -0.001 0.000 0.303 496 T C -1.207 173.268 174.700 -0.375 0.000 1.142 496 T CA -0.858 61.223 62.100 -0.032 0.000 1.007 496 T CB 0.668 69.539 68.868 0.004 0.000 1.156 496 T HN 0.379 nan 8.240 nan 0.000 0.490 497 Y N 1.411 121.690 120.300 -0.035 0.000 2.477 497 Y HA 0.756 5.305 4.550 -0.001 0.000 0.347 497 Y C 0.091 175.842 175.900 -0.249 0.000 0.981 497 Y CA -1.187 56.944 58.100 0.052 0.000 1.033 497 Y CB 2.380 41.030 38.460 0.316 0.000 1.245 497 Y HN 1.057 nan 8.280 nan 0.000 0.455 498 M N 0.921 120.304 119.600 -0.363 0.000 2.773 498 M HA 0.740 5.219 4.480 -0.001 0.000 0.270 498 M C -1.765 173.969 176.300 -0.942 0.000 1.238 498 M CA -1.045 53.757 55.300 -0.831 0.000 0.832 498 M CB 2.666 35.043 32.600 -0.372 0.000 1.672 498 M HN 0.444 nan 8.290 nan 0.000 0.480 499 R N 1.208 121.067 120.500 -1.067 0.000 2.494 499 R HA 0.612 4.952 4.340 -0.001 0.000 0.284 499 R C -2.972 173.183 176.300 -0.242 0.000 1.525 499 R CA -1.353 54.347 56.100 -0.667 0.000 1.460 499 R CB 0.904 30.663 30.300 -0.901 0.000 1.134 499 R HN 0.393 nan 8.270 nan 0.000 0.592 500 P HA 0.190 nan 4.420 nan 0.000 0.276 500 P C -0.550 176.391 177.300 -0.599 0.000 1.244 500 P CA -0.443 62.465 63.100 -0.321 0.000 0.801 500 P CB 1.213 32.705 31.700 -0.347 0.000 1.006 501 S N 1.505 116.568 115.700 -1.061 0.000 2.617 501 S HA 0.203 4.673 4.470 -0.001 0.000 0.259 501 S C -1.683 172.170 174.600 -1.245 0.000 1.301 501 S CA -0.743 56.296 58.200 -1.935 0.000 0.984 501 S CB -0.720 61.458 63.200 -1.704 0.000 0.954 501 S HN 0.259 nan 8.310 nan 0.000 0.572 502 P HA -0.102 nan 4.420 nan 0.000 0.218 502 P C 0.578 177.550 177.300 -0.546 0.000 1.148 502 P CA 1.506 64.213 63.100 -0.655 0.000 0.822 502 P CB -0.174 31.295 31.700 -0.385 0.000 0.784 503 D N -2.314 117.828 120.400 -0.430 0.000 2.342 503 D HA -0.007 4.633 4.640 -0.001 0.000 0.221 503 D C 0.217 176.496 176.300 -0.034 0.000 1.101 503 D CA -0.696 53.208 54.000 -0.160 0.000 0.837 503 D CB -1.160 39.577 40.800 -0.105 0.000 0.938 503 D HN 0.123 nan 8.370 nan 0.000 0.508 504 F N 0.126 119.910 119.950 -0.277 0.000 3.006 504 F HA -0.308 4.218 4.527 -0.001 0.000 0.289 504 F C 1.684 177.370 175.800 -0.189 0.000 0.772 504 F CA 0.849 58.705 58.000 -0.241 0.000 1.162 504 F CB -2.325 36.560 39.000 -0.192 0.000 1.382 504 F HN 0.216 nan 8.300 nan 0.000 0.406 505 S N -0.871 114.773 115.700 -0.094 0.000 2.501 505 S HA 0.119 4.589 4.470 -0.001 0.000 0.220 505 S C 0.573 175.133 174.600 -0.066 0.000 0.997 505 S CA 0.576 58.739 58.200 -0.062 0.000 0.919 505 S CB 0.300 63.460 63.200 -0.066 0.000 0.778 505 S HN 0.594 nan 8.310 nan 0.000 0.523 506 K N 0.678 120.994 120.400 -0.139 0.000 2.522 506 K HA 0.718 5.037 4.320 -0.001 0.000 0.275 506 K C -1.210 175.348 176.600 -0.071 0.000 1.006 506 K CA -1.262 54.991 56.287 -0.057 0.000 0.890 506 K CB 1.460 33.956 32.500 -0.008 0.000 1.475 506 K HN 0.287 nan 8.250 nan 0.000 0.441 507 I N -2.947 117.664 120.570 0.067 0.000 2.730 507 I HA 0.579 4.748 4.170 -0.001 0.000 0.298 507 I C 0.250 176.447 176.117 0.133 0.000 1.089 507 I CA -1.081 60.264 61.300 0.074 0.000 1.041 507 I CB 2.393 40.397 38.000 0.007 0.000 1.235 507 I HN 0.794 nan 8.210 nan 0.000 0.423 508 A N 4.708 127.607 122.820 0.132 0.000 2.123 508 A HA 0.266 4.586 4.320 -0.001 0.000 0.214 508 A C 0.274 177.940 177.584 0.137 0.000 1.152 508 A CA 0.660 52.727 52.037 0.051 0.000 0.728 508 A CB -0.071 18.919 19.000 -0.016 0.000 0.814 508 A HN 0.935 nan 8.150 nan 0.000 0.464 509 W N -4.699 116.617 121.300 0.027 0.000 3.138 509 W HA 0.525 5.185 4.660 -0.001 0.000 0.332 509 W C -2.396 174.201 176.519 0.131 0.000 1.090 509 W CA -1.621 55.775 57.345 0.086 0.000 1.091 509 W CB -0.065 29.417 29.460 0.036 0.000 1.445 509 W HN 0.025 nan 8.180 nan 0.000 0.559 510 F N 2.721 122.888 119.950 0.362 0.000 2.608 510 F HA 0.714 5.241 4.527 -0.001 0.000 0.309 510 F C -1.853 174.218 175.800 0.452 0.000 1.103 510 F CA -1.031 57.023 58.000 0.089 0.000 0.954 510 F CB 1.910 40.439 39.000 -0.785 0.000 1.267 510 F HN 0.369 nan 8.300 nan 0.000 0.444 511 L N 6.974 128.292 121.223 0.158 0.000 2.410 511 L HA 0.813 5.153 4.340 -0.001 0.000 0.270 511 L C -2.038 174.968 176.870 0.226 0.000 0.983 511 L CA -0.790 54.248 54.840 0.330 0.000 0.822 511 L CB 1.742 44.056 42.059 0.425 0.000 1.285 511 L HN 0.506 nan 8.230 nan 0.000 0.409 512 V N 4.998 125.160 119.914 0.413 0.000 2.495 512 V HA 0.885 5.005 4.120 -0.001 0.000 0.298 512 V C -0.498 175.816 176.094 0.366 0.000 1.031 512 V CA 0.504 63.074 62.300 0.450 0.000 0.871 512 V CB 1.811 34.020 31.823 0.642 0.000 0.988 512 V HN 1.092 nan 8.190 nan 0.000 0.432 513 T N 2.444 117.207 114.554 0.349 0.000 2.769 513 T HA 0.319 4.668 4.350 -0.001 0.000 0.306 513 T C 0.760 175.572 174.700 0.185 0.000 1.400 513 T CA 0.217 62.457 62.100 0.233 0.000 1.007 513 T CB 1.736 70.729 68.868 0.209 0.000 1.392 513 T HN 0.997 nan 8.240 nan 0.000 0.500 514 S N 0.830 116.577 115.700 0.077 0.000 2.562 514 S HA 0.391 4.861 4.470 -0.001 0.000 0.221 514 S C 1.019 175.702 174.600 0.138 0.000 0.975 514 S CA 0.201 58.433 58.200 0.053 0.000 0.918 514 S CB -0.285 62.877 63.200 -0.063 0.000 0.772 514 S HN 1.044 nan 8.310 nan 0.000 0.531 515 A N 2.660 125.501 122.820 0.036 0.000 2.444 515 A HA 0.408 4.728 4.320 -0.001 0.000 0.273 515 A C 0.470 178.156 177.584 0.170 0.000 1.136 515 A CA -0.565 51.394 52.037 -0.131 0.000 0.799 515 A CB -0.025 18.492 19.000 -0.804 0.000 1.081 515 A HN 0.407 nan 8.150 nan 0.000 0.509 516 N N 0.653 119.389 118.700 0.061 0.000 2.374 516 N HA 0.179 4.919 4.740 -0.001 0.000 0.284 516 N C -0.350 175.246 175.510 0.143 0.000 1.280 516 N CA -0.426 52.705 53.050 0.134 0.000 0.963 516 N CB 0.347 38.806 38.487 -0.047 0.000 1.141 516 N HN 0.541 nan 8.380 nan 0.000 0.565 517 L N 1.200 122.291 121.223 -0.220 0.000 2.387 517 L HA 0.198 4.538 4.340 -0.001 0.000 0.267 517 L C -0.333 176.331 176.870 -0.343 0.000 1.197 517 L CA 0.230 54.824 54.840 -0.410 0.000 1.070 517 L CB -1.160 40.159 42.059 -1.234 0.000 1.349 517 L HN 0.543 nan 8.230 nan 0.000 0.422 518 S N 1.083 116.683 115.700 -0.166 0.000 2.550 518 S HA 0.460 4.930 4.470 -0.001 0.000 0.270 518 S C 0.537 174.901 174.600 -0.394 0.000 1.145 518 S CA -0.918 57.067 58.200 -0.358 0.000 0.852 518 S CB 1.432 64.458 63.200 -0.290 0.000 1.119 518 S HN 0.403 nan 8.310 nan 0.000 0.465 519 K N 0.902 120.863 120.400 -0.732 0.000 2.148 519 K HA 0.046 4.366 4.320 -0.001 0.000 0.204 519 K C 2.290 178.787 176.600 -0.171 0.000 1.050 519 K CA 1.327 57.231 56.287 -0.637 0.000 0.942 519 K CB -0.513 31.509 32.500 -0.797 0.000 0.724 519 K HN 0.697 nan 8.250 nan 0.000 0.446 520 A N 1.561 124.272 122.820 -0.181 0.000 1.908 520 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 520 A C 2.360 179.898 177.584 -0.075 0.000 1.181 520 A CA 2.037 54.016 52.037 -0.097 0.000 0.627 520 A CB -0.679 18.256 19.000 -0.107 0.000 0.818 520 A HN 0.336 nan 8.150 nan 0.000 0.445 521 A N -2.162 120.585 122.820 -0.123 0.000 1.898 521 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 521 A C 1.932 179.401 177.584 -0.191 0.000 1.183 521 A CA 1.087 52.993 52.037 -0.219 0.000 0.622 521 A CB -0.663 18.121 19.000 -0.359 0.000 0.824 521 A HN 0.722 nan 8.150 nan 0.000 0.444 522 W N -0.856 120.536 121.300 0.153 0.000 2.812 522 W HA 0.395 5.055 4.660 -0.001 0.000 0.263 522 W C 1.145 177.949 176.519 0.475 0.000 1.284 522 W CA 1.083 58.641 57.345 0.356 0.000 1.430 522 W CB 0.260 30.054 29.460 0.557 0.000 1.088 522 W HN 0.637 nan 8.180 nan 0.000 0.623 523 G N 0.613 109.758 108.800 0.575 0.000 2.712 523 G HA2 0.277 4.236 3.960 -0.001 0.000 0.686 523 G HA3 0.277 4.236 3.960 -0.001 0.000 0.686 523 G C -1.191 174.128 174.900 0.700 0.000 1.181 523 G CA -0.774 44.628 45.100 0.503 0.000 0.762 523 G HN 0.535 nan 8.290 nan 0.000 0.641 524 A N 1.883 124.984 122.820 0.467 0.000 2.359 524 A HA 0.808 5.128 4.320 -0.001 0.000 0.303 524 A C 0.227 178.021 177.584 0.350 0.000 1.066 524 A CA -0.601 51.740 52.037 0.506 0.000 0.730 524 A CB 1.147 20.290 19.000 0.238 0.000 1.211 524 A HN 1.394 nan 8.150 nan 0.000 0.439 525 L N 2.134 123.589 121.223 0.387 0.000 2.490 525 L HA 0.210 4.550 4.340 -0.001 0.000 0.274 525 L C 0.630 177.591 176.870 0.152 0.000 1.201 525 L CA 0.634 55.609 54.840 0.225 0.000 0.869 525 L CB 0.424 42.634 42.059 0.251 0.000 1.123 525 L HN 0.814 nan 8.230 nan 0.000 0.484 526 E N 2.089 122.339 120.200 0.084 0.000 2.431 526 E HA 0.318 4.668 4.350 -0.001 0.000 0.268 526 E C -0.812 175.808 176.600 0.032 0.000 0.953 526 E CA -1.043 55.391 56.400 0.056 0.000 0.810 526 E CB 1.507 31.228 29.700 0.035 0.000 1.369 526 E HN 0.287 nan 8.360 nan 0.000 0.440 527 K N 1.923 122.336 120.400 0.023 0.000 3.278 527 K HA -0.295 4.025 4.320 -0.001 0.000 0.270 527 K C -0.502 176.109 176.600 0.017 0.000 0.955 527 K CA 0.919 57.213 56.287 0.013 0.000 0.723 527 K CB -1.593 30.906 32.500 -0.001 0.000 1.382 527 K HN 0.837 nan 8.250 nan 0.000 0.461 528 N N -0.659 118.058 118.700 0.028 0.000 2.725 528 N HA -0.242 4.498 4.740 -0.001 0.000 0.251 528 N C 0.541 176.073 175.510 0.036 0.000 1.031 528 N CA 0.788 53.857 53.050 0.031 0.000 0.720 528 N CB -0.922 37.578 38.487 0.021 0.000 0.930 528 N HN 0.903 nan 8.380 nan 0.000 0.543 529 G N -1.042 107.789 108.800 0.051 0.000 2.162 529 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 529 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 529 G C 0.643 175.556 174.900 0.021 0.000 0.976 529 G CA 1.361 46.498 45.100 0.062 0.000 0.655 529 G HN 1.005 nan 8.290 nan 0.000 0.533 530 T N -3.455 111.097 114.554 -0.003 0.000 3.023 530 T HA 0.498 4.848 4.350 -0.001 0.000 0.253 530 T C 0.576 175.237 174.700 -0.063 0.000 1.038 530 T CA 0.991 63.072 62.100 -0.031 0.000 0.962 530 T CB 0.695 69.554 68.868 -0.016 0.000 1.018 530 T HN 0.656 nan 8.240 nan 0.000 0.521 531 Q N 0.600 120.365 119.800 -0.059 0.000 2.285 531 Q HA 0.594 4.934 4.340 -0.001 0.000 0.269 531 Q C -2.129 173.839 176.000 -0.053 0.000 1.030 531 Q CA -1.047 54.721 55.803 -0.059 0.000 0.788 531 Q CB 1.985 30.701 28.738 -0.037 0.000 1.266 531 Q HN 0.300 nan 8.270 nan 0.000 0.438 532 L N 4.565 125.755 121.223 -0.055 0.000 2.272 532 L HA 0.482 4.821 4.340 -0.001 0.000 0.289 532 L C -1.076 175.882 176.870 0.146 0.000 1.032 532 L CA -0.129 54.724 54.840 0.021 0.000 0.810 532 L CB 1.436 43.435 42.059 -0.100 0.000 1.205 532 L HN 0.728 nan 8.230 nan 0.000 0.422 533 M N 6.950 126.626 119.600 0.128 0.000 2.129 533 M HA 0.455 4.935 4.480 -0.001 0.000 0.348 533 M C -1.331 175.049 176.300 0.133 0.000 1.116 533 M CA -0.286 55.063 55.300 0.082 0.000 1.022 533 M CB 0.803 33.421 32.600 0.029 0.000 1.599 533 M HN 0.532 nan 8.290 nan 0.000 0.449 534 I N 5.156 125.803 120.570 0.128 0.000 2.474 534 I HA 0.375 4.545 4.170 -0.001 0.000 0.294 534 I C 0.859 176.973 176.117 -0.005 0.000 1.005 534 I CA -0.502 60.858 61.300 0.100 0.000 1.113 534 I CB 2.107 40.196 38.000 0.149 0.000 1.289 534 I HN 0.708 nan 8.210 nan 0.000 0.436 535 R N 1.965 122.450 120.500 -0.025 0.000 2.237 535 R HA 0.248 4.588 4.340 -0.001 0.000 0.195 535 R C 0.138 176.389 176.300 -0.081 0.000 0.956 535 R CA 0.242 56.316 56.100 -0.044 0.000 1.029 535 R CB 0.418 30.721 30.300 0.006 0.000 0.972 535 R HN 0.515 nan 8.270 nan 0.000 0.493 536 S N -0.568 115.069 115.700 -0.106 0.000 2.671 536 S HA 0.451 4.920 4.470 -0.001 0.000 0.299 536 S C -1.236 173.258 174.600 -0.177 0.000 1.116 536 S CA -0.696 57.454 58.200 -0.083 0.000 0.912 536 S CB 1.172 64.341 63.200 -0.053 0.000 1.130 536 S HN 0.011 nan 8.310 nan 0.000 0.501 537 Y N 1.481 121.737 120.300 -0.074 0.000 2.326 537 Y HA 0.522 5.072 4.550 -0.001 0.000 0.337 537 Y C 0.850 176.717 175.900 -0.055 0.000 1.023 537 Y CA -0.238 57.820 58.100 -0.069 0.000 1.143 537 Y CB 0.762 39.180 38.460 -0.071 0.000 1.183 537 Y HN 0.455 nan 8.280 nan 0.000 0.485 538 E N 2.443 122.701 120.200 0.097 0.000 2.446 538 E HA 0.650 4.999 4.350 -0.001 0.000 0.276 538 E C -1.809 174.753 176.600 -0.063 0.000 0.969 538 E CA -1.056 55.337 56.400 -0.011 0.000 0.800 538 E CB 3.236 32.847 29.700 -0.148 0.000 1.341 538 E HN 0.430 nan 8.360 nan 0.000 0.460 539 L N -0.097 121.054 121.223 -0.121 0.000 2.611 539 L HA 0.674 5.014 4.340 -0.001 0.000 0.260 539 L C -0.830 175.988 176.870 -0.085 0.000 0.924 539 L CA 0.013 54.739 54.840 -0.189 0.000 0.901 539 L CB 2.023 43.875 42.059 -0.344 0.000 1.369 539 L HN 0.655 nan 8.230 nan 0.000 0.415 540 G N 1.947 110.710 108.800 -0.062 0.000 2.727 540 G HA2 0.706 4.666 3.960 -0.001 0.000 0.289 540 G HA3 0.706 4.666 3.960 -0.001 0.000 0.289 540 G C -1.685 173.203 174.900 -0.021 0.000 1.418 540 G CA -0.104 45.012 45.100 0.027 0.000 0.818 540 G HN 1.069 nan 8.290 nan 0.000 0.486 541 V N -1.818 118.076 119.914 -0.034 0.000 2.656 541 V HA 0.821 4.941 4.120 -0.001 0.000 0.307 541 V C -0.884 175.053 176.094 -0.262 0.000 1.051 541 V CA -1.132 61.012 62.300 -0.261 0.000 0.893 541 V CB 1.402 32.806 31.823 -0.697 0.000 0.999 541 V HN 0.810 nan 8.190 nan 0.000 0.426 542 L N 5.081 126.173 121.223 -0.218 0.000 2.282 542 L HA 0.697 5.036 4.340 -0.001 0.000 0.288 542 L C -0.918 175.899 176.870 -0.088 0.000 1.033 542 L CA -0.128 54.681 54.840 -0.052 0.000 0.807 542 L CB 0.905 42.958 42.059 -0.010 0.000 1.209 542 L HN 0.638 nan 8.230 nan 0.000 0.423 543 F N 6.253 126.394 119.950 0.318 0.000 2.371 543 F HA 0.465 4.991 4.527 -0.001 0.000 0.363 543 F C -0.171 175.954 175.800 0.542 0.000 1.122 543 F CA -0.342 57.920 58.000 0.437 0.000 1.129 543 F CB 0.757 39.989 39.000 0.386 0.000 1.173 543 F HN 0.231 nan 8.300 nan 0.000 0.489 544 L N 6.014 127.614 121.223 0.628 0.000 2.322 544 L HA 0.365 4.704 4.340 -0.001 0.000 0.281 544 L C -1.649 175.410 176.870 0.315 0.000 1.014 544 L CA -1.917 53.156 54.840 0.388 0.000 0.815 544 L CB 2.203 44.399 42.059 0.229 0.000 1.247 544 L HN 0.301 nan 8.230 nan 0.000 0.421 545 P HA -0.222 nan 4.420 nan 0.000 0.217 545 P C 1.585 178.909 177.300 0.040 0.000 1.151 545 P CA 1.450 64.320 63.100 -0.384 0.000 0.849 545 P CB 0.221 31.582 31.700 -0.565 0.000 0.787 546 S N -0.735 114.999 115.700 0.056 0.000 2.419 546 S HA -0.116 4.353 4.470 -0.001 0.000 0.233 546 S C 1.999 176.681 174.600 0.136 0.000 1.016 546 S CA 1.127 59.380 58.200 0.089 0.000 0.974 546 S CB -1.303 61.953 63.200 0.092 0.000 0.786 546 S HN 0.136 nan 8.310 nan 0.000 0.492 547 A N 1.089 124.033 122.820 0.206 0.000 2.119 547 A HA 0.375 4.694 4.320 -0.001 0.000 0.217 547 A C 1.932 179.610 177.584 0.157 0.000 1.153 547 A CA 0.696 52.836 52.037 0.172 0.000 0.692 547 A CB -0.438 18.683 19.000 0.201 0.000 0.799 547 A HN 0.594 nan 8.150 nan 0.000 0.458 548 L N -1.581 119.772 121.223 0.215 0.000 2.769 548 L HA 0.288 4.628 4.340 -0.001 0.000 0.240 548 L C 1.392 178.340 176.870 0.131 0.000 1.163 548 L CA 0.407 55.354 54.840 0.178 0.000 0.962 548 L CB 0.049 42.267 42.059 0.265 0.000 1.258 548 L HN 0.500 nan 8.230 nan 0.000 0.513 549 G N 0.942 109.807 108.800 0.109 0.000 2.143 549 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 549 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 549 G C 0.048 174.992 174.900 0.073 0.000 0.991 549 G CA 0.210 45.356 45.100 0.077 0.000 0.689 549 G HN 0.263 nan 8.290 nan 0.000 0.522 550 L N -0.927 120.347 121.223 0.084 0.000 2.335 550 L HA 0.617 4.957 4.340 -0.001 0.000 0.268 550 L C 0.826 177.686 176.870 -0.015 0.000 1.016 550 L CA -1.084 53.788 54.840 0.054 0.000 0.805 550 L CB 0.857 42.981 42.059 0.109 0.000 1.311 550 L HN -0.099 nan 8.230 nan 0.000 0.456 551 D N -0.811 119.571 120.400 -0.030 0.000 2.380 551 D HA 0.076 4.715 4.640 -0.001 0.000 0.212 551 D C 0.193 176.429 176.300 -0.107 0.000 1.021 551 D CA 0.632 54.597 54.000 -0.058 0.000 0.884 551 D CB 1.008 41.793 40.800 -0.024 0.000 1.001 551 D HN 0.557 nan 8.370 nan 0.000 0.506 552 S N -0.781 114.850 115.700 -0.115 0.000 2.588 552 S HA 0.541 5.010 4.470 -0.001 0.000 0.269 552 S C -1.226 173.300 174.600 -0.123 0.000 1.157 552 S CA -0.943 57.173 58.200 -0.140 0.000 0.824 552 S CB 1.084 64.334 63.200 0.083 0.000 1.126 552 S HN -0.049 nan 8.310 nan 0.000 0.464 553 F N 1.383 121.417 119.950 0.140 0.000 2.443 553 F HA 0.563 5.089 4.527 -0.001 0.000 0.335 553 F C 0.601 176.450 175.800 0.082 0.000 1.104 553 F CA -0.975 57.106 58.000 0.137 0.000 1.013 553 F CB 1.701 40.773 39.000 0.121 0.000 1.136 553 F HN 0.684 nan 8.300 nan 0.000 0.470 554 K N 2.157 122.721 120.400 0.274 0.000 2.270 554 K HA 0.377 4.696 4.320 -0.001 0.000 0.276 554 K C -0.924 175.743 176.600 0.113 0.000 1.023 554 K CA -0.414 55.958 56.287 0.141 0.000 0.955 554 K CB 0.996 33.559 32.500 0.105 0.000 0.975 554 K HN 0.484 nan 8.250 nan 0.000 0.471 555 V N 4.988 124.934 119.914 0.054 0.000 2.488 555 V HA 0.076 4.196 4.120 -0.001 0.000 0.277 555 V C 0.434 176.517 176.094 -0.019 0.000 1.046 555 V CA -0.398 61.914 62.300 0.019 0.000 0.986 555 V CB 1.056 32.885 31.823 0.009 0.000 0.989 555 V HN 0.762 nan 8.190 nan 0.000 0.475 556 K N 3.684 124.041 120.400 -0.071 0.000 2.416 556 K HA 0.195 4.515 4.320 -0.001 0.000 0.283 556 K C 1.354 177.915 176.600 -0.065 0.000 1.037 556 K CA 0.617 56.846 56.287 -0.097 0.000 0.995 556 K CB 1.144 33.522 32.500 -0.203 0.000 0.938 556 K HN 0.866 nan 8.250 nan 0.000 0.475 557 Q N 2.892 122.665 119.800 -0.044 0.000 2.084 557 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 557 Q C 0.944 176.936 176.000 -0.013 0.000 0.978 557 Q CA 2.242 58.029 55.803 -0.026 0.000 0.844 557 Q CB -0.550 28.176 28.738 -0.020 0.000 0.898 557 Q HN 0.684 nan 8.270 nan 0.000 0.426 558 K N -0.235 120.160 120.400 -0.008 0.000 2.502 558 K HA 0.632 4.952 4.320 -0.001 0.000 0.254 558 K C -0.533 176.093 176.600 0.044 0.000 0.947 558 K CA -0.707 55.603 56.287 0.038 0.000 0.834 558 K CB 0.507 33.033 32.500 0.043 0.000 1.112 558 K HN 0.487 nan 8.250 nan 0.000 0.427 568 A N 3.120 125.967 122.820 0.045 0.000 2.734 568 A HA 0.564 4.884 4.320 -0.001 0.000 0.279 568 A C 0.717 178.483 177.584 0.303 0.000 1.386 568 A CA 0.842 52.973 52.037 0.157 0.000 0.987 568 A CB -1.584 17.521 19.000 0.175 0.000 1.041 568 A HN 1.732 nan 8.150 nan 0.000 0.569 569 T N -2.555 112.118 114.554 0.197 0.000 2.767 569 T HA 0.561 4.911 4.350 -0.001 0.000 0.284 569 T C -0.421 174.237 174.700 -0.070 0.000 0.973 569 T CA -0.604 61.557 62.100 0.101 0.000 0.996 569 T CB 0.639 69.520 68.868 0.021 0.000 0.927 569 T HN 0.178 nan 8.240 nan 0.000 0.456 570 F N 6.177 125.878 119.950 -0.416 0.000 2.495 570 F HA 0.357 4.884 4.527 -0.001 0.000 0.365 570 F C -1.798 173.598 175.800 -0.672 0.000 1.090 570 F CA -2.212 55.210 58.000 -0.964 0.000 1.235 570 F CB 1.068 39.443 39.000 -1.041 0.000 1.119 570 F HN 0.422 nan 8.300 nan 0.000 0.562 571 P HA 0.058 nan 4.420 nan 0.000 0.256 571 P C -0.765 176.275 177.300 -0.434 0.000 1.689 571 P CA 0.042 62.609 63.100 -0.888 0.000 1.124 571 P CB 0.335 31.246 31.700 -1.316 0.000 1.766 572 V N 6.863 126.687 119.914 -0.150 0.000 2.479 572 V HA 0.039 4.158 4.120 -0.001 0.000 0.281 572 V C -0.926 175.194 176.094 0.044 0.000 1.031 572 V CA -0.762 61.485 62.300 -0.088 0.000 1.038 572 V CB 0.592 32.330 31.823 -0.142 0.000 0.981 572 V HN 0.366 nan 8.190 nan 0.000 0.478 573 P HA 0.043 nan 4.420 nan 0.000 0.241 573 P C -0.388 176.830 177.300 -0.137 0.000 1.191 573 P CA 0.808 63.873 63.100 -0.057 0.000 0.771 573 P CB -0.017 31.724 31.700 0.068 0.000 0.929 574 Y N -2.734 117.530 120.300 -0.060 0.000 2.662 574 Y HA 0.654 5.204 4.550 -0.001 0.000 0.335 574 Y C -0.175 175.586 175.900 -0.232 0.000 1.066 574 Y CA -1.971 55.933 58.100 -0.327 0.000 1.116 574 Y CB 0.056 38.166 38.460 -0.584 0.000 1.308 574 Y HN -0.380 nan 8.280 nan 0.000 0.502 575 D N 1.585 121.927 120.400 -0.097 0.000 2.345 575 D HA 0.391 5.031 4.640 -0.001 0.000 0.247 575 D C -0.634 175.610 176.300 -0.093 0.000 1.108 575 D CA 0.196 54.127 54.000 -0.116 0.000 0.894 575 D CB 1.396 42.097 40.800 -0.165 0.000 1.203 575 D HN 0.492 nan 8.370 nan 0.000 0.430 576 L N 2.257 123.386 121.223 -0.157 0.000 2.354 576 L HA 0.430 4.769 4.340 -0.001 0.000 0.269 576 L C -2.101 174.564 176.870 -0.342 0.000 1.005 576 L CA -1.813 52.837 54.840 -0.317 0.000 0.819 576 L CB 1.716 43.634 42.059 -0.236 0.000 1.311 576 L HN 0.171 nan 8.230 nan 0.000 0.423 577 P HA 0.385 nan 4.420 nan 0.000 0.276 577 P C -2.659 174.357 177.300 -0.475 0.000 1.252 577 P CA -1.496 60.995 63.100 -1.015 0.000 0.802 577 P CB -0.305 30.846 31.700 -0.916 0.000 1.035 578 P HA 0.197 nan 4.420 nan 0.000 0.271 578 P C -0.541 176.849 177.300 0.150 0.000 1.218 578 P CA -0.103 62.951 63.100 -0.077 0.000 0.780 578 P CB 0.478 32.127 31.700 -0.085 0.000 0.901 579 E N 2.092 122.405 120.200 0.188 0.000 2.134 579 E HA 0.260 4.609 4.350 -0.001 0.000 0.278 579 E C -0.643 176.097 176.600 0.232 0.000 0.959 579 E CA -0.957 55.559 56.400 0.194 0.000 0.783 579 E CB 0.500 30.243 29.700 0.072 0.000 1.095 579 E HN 0.248 nan 8.360 nan 0.000 0.399 580 L N 5.264 126.546 121.223 0.098 0.000 2.506 580 L HA 0.014 4.353 4.340 -0.001 0.000 0.281 580 L C -0.600 176.292 176.870 0.036 0.000 1.228 580 L CA 0.217 54.899 54.840 -0.264 0.000 0.850 580 L CB 0.078 42.010 42.059 -0.211 0.000 1.110 580 L HN 0.512 nan 8.230 nan 0.000 0.496 581 Y N 2.884 123.104 120.300 -0.132 0.000 2.788 581 Y HA 0.233 4.783 4.550 -0.001 0.000 0.341 581 Y C 1.105 176.991 175.900 -0.023 0.000 1.258 581 Y CA 0.057 58.145 58.100 -0.020 0.000 1.503 581 Y CB -0.087 38.397 38.460 0.040 0.000 1.325 581 Y HN 0.734 nan 8.280 nan 0.000 0.614 582 G N 0.571 109.440 108.800 0.114 0.000 2.616 582 G HA2 0.294 4.254 3.960 -0.001 0.000 0.268 582 G HA3 0.294 4.254 3.960 -0.001 0.000 0.268 582 G C 0.755 175.698 174.900 0.071 0.000 1.213 582 G CA -0.034 45.102 45.100 0.059 0.000 0.926 582 G HN 0.691 nan 8.290 nan 0.000 0.523 583 S N -0.832 114.897 115.700 0.048 0.000 2.447 583 S HA -0.142 4.328 4.470 -0.001 0.000 0.233 583 S C 1.770 176.399 174.600 0.049 0.000 1.006 583 S CA 1.495 59.725 58.200 0.050 0.000 0.957 583 S CB -0.193 63.028 63.200 0.034 0.000 0.773 583 S HN 0.762 nan 8.310 nan 0.000 0.507 584 K N 0.570 120.989 120.400 0.032 0.000 2.393 584 K HA 0.207 4.526 4.320 -0.001 0.000 0.193 584 K C -0.370 176.237 176.600 0.011 0.000 1.026 584 K CA -0.030 56.273 56.287 0.025 0.000 1.064 584 K CB -0.059 32.450 32.500 0.016 0.000 0.833 584 K HN 0.166 nan 8.250 nan 0.000 0.521 585 D N 2.121 122.515 120.400 -0.010 0.000 2.362 585 D HA 0.178 4.818 4.640 -0.001 0.000 0.242 585 D C -0.386 175.898 176.300 -0.026 0.000 1.132 585 D CA 0.165 54.096 54.000 -0.113 0.000 0.907 585 D CB 1.062 41.677 40.800 -0.310 0.000 1.195 585 D HN 0.112 nan 8.370 nan 0.000 0.429 586 R N 0.967 121.418 120.500 -0.083 0.000 2.698 586 R HA 0.387 4.727 4.340 -0.001 0.000 0.275 586 R C -2.488 173.902 176.300 0.151 0.000 1.001 586 R CA -1.588 54.567 56.100 0.092 0.000 0.896 586 R CB 2.454 32.805 30.300 0.085 0.000 1.218 586 R HN 0.232 nan 8.270 nan 0.000 0.462 587 P HA -0.101 nan 4.420 nan 0.000 0.271 587 P C -0.561 177.020 177.300 0.469 0.000 1.218 587 P CA -0.205 63.298 63.100 0.673 0.000 0.780 587 P CB 0.694 32.764 31.700 0.616 0.000 0.901 588 W N 5.351 126.887 121.300 0.394 0.000 2.397 588 W HA 0.202 4.861 4.660 -0.001 0.000 0.327 588 W C -1.398 175.386 176.519 0.442 0.000 1.421 588 W CA 0.173 57.654 57.345 0.227 0.000 1.288 588 W CB 0.014 29.469 29.460 -0.008 0.000 1.312 588 W HN 0.252 nan 8.180 nan 0.000 0.559 589 I N 9.652 129.919 120.570 -0.505 0.000 2.410 589 I HA 0.060 4.230 4.170 -0.001 0.000 0.286 589 I C 0.735 176.599 176.117 -0.422 0.000 1.009 589 I CA -0.797 60.339 61.300 -0.273 0.000 1.111 589 I CB 1.197 39.089 38.000 -0.180 0.000 1.262 589 I HN 0.598 nan 8.210 nan 0.000 0.443 590 W N 6.613 127.757 121.300 -0.261 0.000 2.584 590 W HA -0.003 4.656 4.660 -0.001 0.000 0.264 590 W C 0.733 177.439 176.519 0.310 0.000 1.264 590 W CA 0.558 57.974 57.345 0.119 0.000 1.306 590 W CB -1.087 28.718 29.460 0.576 0.000 1.110 590 W HN 0.591 nan 8.180 nan 0.000 0.606 591 N N 1.938 120.705 118.700 0.112 0.000 2.380 591 N HA 0.143 4.883 4.740 -0.001 0.000 0.255 591 N C -0.024 175.410 175.510 -0.128 0.000 1.158 591 N CA -0.151 52.809 53.050 -0.150 0.000 0.878 591 N CB -0.961 37.343 38.487 -0.306 0.000 1.138 591 N HN 0.458 nan 8.380 nan 0.000 0.509 592 I N -4.262 116.213 120.570 -0.159 0.000 3.002 592 I HA 0.755 4.925 4.170 -0.001 0.000 0.310 592 I C -2.947 172.866 176.117 -0.506 0.000 1.087 592 I CA -2.836 58.270 61.300 -0.323 0.000 1.017 592 I CB 2.403 40.192 38.000 -0.353 0.000 1.226 592 I HN -0.312 nan 8.210 nan 0.000 0.443 593 P HA 0.317 nan 4.420 nan 0.000 0.282 593 P C -1.740 175.151 177.300 -0.682 0.000 1.249 593 P CA 0.003 62.845 63.100 -0.429 0.000 0.806 593 P CB 0.248 31.794 31.700 -0.258 0.000 0.984 594 Y N 0.826 121.129 120.300 0.005 0.000 2.426 594 Y HA 0.320 4.870 4.550 -0.001 0.000 0.325 594 Y C 0.802 176.680 175.900 -0.037 0.000 0.989 594 Y CA -0.652 57.421 58.100 -0.045 0.000 1.284 594 Y CB 1.329 39.695 38.460 -0.156 0.000 1.104 594 Y HN 0.126 nan 8.280 nan 0.000 0.481 595 V N -1.373 118.615 119.914 0.124 0.000 3.252 595 V HA 0.357 4.477 4.120 -0.001 0.000 0.320 595 V C 0.899 177.071 176.094 0.130 0.000 1.459 595 V CA -0.287 62.079 62.300 0.111 0.000 1.095 595 V CB 0.557 32.405 31.823 0.042 0.000 0.997 595 V HN 0.371 nan 8.190 nan 0.000 0.469 596 K N 1.980 122.478 120.400 0.164 0.000 2.262 596 K HA 0.563 4.883 4.320 -0.001 0.000 0.200 596 K C 0.769 177.455 176.600 0.143 0.000 1.049 596 K CA 1.205 57.571 56.287 0.132 0.000 0.979 596 K CB 0.781 33.352 32.500 0.117 0.000 0.773 596 K HN 0.723 nan 8.250 nan 0.000 0.474 597 A N 2.038 124.982 122.820 0.206 0.000 2.520 597 A HA 0.555 4.874 4.320 -0.001 0.000 0.298 597 A C -2.809 174.937 177.584 0.269 0.000 1.051 597 A CA -1.367 50.779 52.037 0.183 0.000 0.690 597 A CB 1.874 20.951 19.000 0.129 0.000 1.281 597 A HN -0.168 nan 8.150 nan 0.000 0.402 598 P HA 0.382 nan 4.420 nan 0.000 0.279 598 P C -1.072 176.259 177.300 0.051 0.000 1.252 598 P CA -0.062 63.165 63.100 0.212 0.000 0.811 598 P CB 1.052 32.834 31.700 0.136 0.000 1.035 599 D N -0.719 119.679 120.400 -0.004 0.000 2.478 599 D HA 0.040 4.679 4.640 -0.001 0.000 0.269 599 D C 0.966 177.178 176.300 -0.147 0.000 1.232 599 D CA -0.278 53.562 54.000 -0.267 0.000 1.059 599 D CB -0.925 39.580 40.800 -0.492 0.000 1.104 599 D HN 0.337 nan 8.370 nan 0.000 0.566 600 T N -2.863 111.551 114.554 -0.235 0.000 2.946 600 T HA -0.179 4.171 4.350 -0.001 0.000 0.271 600 T C 0.978 175.403 174.700 -0.460 0.000 1.104 600 T CA 1.124 63.023 62.100 -0.336 0.000 1.114 600 T CB -0.509 68.083 68.868 -0.460 0.000 0.867 600 T HN 0.486 nan 8.240 nan 0.000 0.513 601 H N 0.263 119.329 119.070 -0.008 0.000 2.542 601 H HA 0.415 4.971 4.556 -0.001 0.000 0.283 601 H C 1.853 177.211 175.328 0.050 0.000 1.059 601 H CA 0.125 56.190 56.048 0.029 0.000 1.162 601 H CB 0.387 30.178 29.762 0.048 0.000 1.539 601 H HN 0.545 nan 8.280 nan 0.000 0.543 602 G N 1.570 110.432 108.800 0.104 0.000 2.143 602 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.249 602 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.249 602 G C 0.008 175.003 174.900 0.159 0.000 0.981 602 G CA -0.106 45.059 45.100 0.108 0.000 0.665 602 G HN 0.302 nan 8.290 nan 0.000 0.528 603 N N -0.180 118.655 118.700 0.224 0.000 2.477 603 N HA 0.770 5.509 4.740 -0.001 0.000 0.284 603 N C 0.491 176.273 175.510 0.453 0.000 1.182 603 N CA -0.325 52.900 53.050 0.292 0.000 0.949 603 N CB 0.906 39.580 38.487 0.311 0.000 1.204 603 N HN 0.074 nan 8.380 nan 0.000 0.526 604 M N -0.164 119.665 119.600 0.382 0.000 2.849 604 M HA 0.401 4.881 4.480 -0.001 0.000 0.299 604 M C -0.530 175.921 176.300 0.252 0.000 1.223 604 M CA -0.587 54.916 55.300 0.339 0.000 0.856 604 M CB 1.650 34.358 32.600 0.182 0.000 1.680 604 M HN 0.496 nan 8.290 nan 0.000 0.506 605 W N 1.517 122.666 121.300 -0.251 0.000 2.554 605 W HA 0.641 5.301 4.660 -0.001 0.000 0.324 605 W C -2.239 174.203 176.519 -0.127 0.000 1.018 605 W CA -0.517 56.715 57.345 -0.187 0.000 1.243 605 W CB 1.331 30.602 29.460 -0.316 0.000 1.345 605 W HN 0.270 nan 8.180 nan 0.000 0.441 606 V N 7.635 127.234 119.914 -0.525 0.000 2.443 606 V HA 0.186 4.306 4.120 -0.001 0.000 0.272 606 V C -1.902 173.831 176.094 -0.602 0.000 1.002 606 V CA -1.219 60.812 62.300 -0.450 0.000 0.840 606 V CB 1.204 32.878 31.823 -0.249 0.000 1.042 606 V HN 0.429 nan 8.190 nan 0.000 0.446 607 P HA 0.653 nan 4.420 nan 0.000 0.272 607 P C 0.073 177.160 177.300 -0.354 0.000 1.230 607 P CA 0.274 63.031 63.100 -0.572 0.000 0.788 607 P CB 1.026 32.466 31.700 -0.433 0.000 0.949 608 S N 0.000 115.522 115.700 -0.296 0.000 2.498 608 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 608 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 608 S CB 0.000 63.091 63.200 -0.181 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517