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 3pk1_1_A DATA FIRST_RESID 173 DATA SEQUENCE SLYRQSLEII SRYLREQATG AKXXXXXXXX XATSRKALET LRRVGDGVQR DATA SEQUENCE NHETAFQGML RKLDIKNEDD VKSLSRVMIH VFSDGVTNWG RIVTLISFGA DATA SEQUENCE FVAKHLKTIN QESCIEPLAE SITDVLVRTK RDWLVKQRGW DGFVEFFHV 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 173 S HA 0.000 nan 4.470 nan 0.000 0.327 173 S C 0.000 174.681 174.600 0.135 0.000 1.055 173 S CA 0.000 58.262 58.200 0.104 0.000 1.107 173 S CB 0.000 63.246 63.200 0.077 0.000 0.593 174 L N 0.474 121.789 121.223 0.154 0.000 2.156 174 L HA 0.264 4.603 4.340 -0.002 0.000 0.208 174 L C 2.278 179.281 176.870 0.221 0.000 1.095 174 L CA 1.524 56.476 54.840 0.187 0.000 0.770 174 L CB -0.355 41.801 42.059 0.161 0.000 0.914 174 L HN 0.568 nan 8.230 nan 0.000 0.439 175 Y N 0.643 121.006 120.300 0.105 0.000 2.133 175 Y HA -0.288 4.261 4.550 -0.002 0.000 0.287 175 Y C 2.887 178.841 175.900 0.090 0.000 1.134 175 Y CA 2.015 60.175 58.100 0.101 0.000 1.133 175 Y CB -0.107 38.394 38.460 0.068 0.000 0.987 175 Y HN 0.096 nan 8.280 nan 0.000 0.502 176 R N 0.204 120.880 120.500 0.294 0.000 2.105 176 R HA -0.264 4.075 4.340 -0.002 0.000 0.239 176 R C 2.446 178.783 176.300 0.062 0.000 1.135 176 R CA 2.124 58.333 56.100 0.180 0.000 0.967 176 R CB -0.334 30.045 30.300 0.132 0.000 0.861 176 R HN 0.534 nan 8.270 nan 0.000 0.442 177 Q N -0.546 119.287 119.800 0.056 0.000 2.137 177 Q HA -0.074 4.265 4.340 -0.002 0.000 0.198 177 Q C 1.818 177.723 176.000 -0.159 0.000 0.960 177 Q CA 1.595 57.376 55.803 -0.036 0.000 0.847 177 Q CB 0.176 28.925 28.738 0.019 0.000 0.915 177 Q HN 0.289 nan 8.270 nan 0.000 0.448 178 S N 1.144 116.857 115.700 0.022 0.000 2.356 178 S HA -0.163 4.307 4.470 -0.002 0.000 0.223 178 S C 1.802 176.338 174.600 -0.106 0.000 1.032 178 S CA 1.145 59.402 58.200 0.094 0.000 1.005 178 S CB -0.368 63.011 63.200 0.299 0.000 0.867 178 S HN 0.370 nan 8.310 nan 0.000 0.449 179 L N 1.895 123.031 121.223 -0.145 0.000 2.083 179 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 179 L C 2.194 179.012 176.870 -0.086 0.000 1.083 179 L CA 1.754 56.518 54.840 -0.126 0.000 0.752 179 L CB -0.578 41.429 42.059 -0.085 0.000 0.899 179 L HN 0.157 nan 8.230 nan 0.000 0.433 180 E N 0.005 120.142 120.200 -0.106 0.000 2.017 180 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 180 E C 2.040 178.546 176.600 -0.156 0.000 0.997 180 E CA 2.067 58.402 56.400 -0.108 0.000 0.804 180 E CB -0.369 29.262 29.700 -0.114 0.000 0.757 180 E HN 0.541 nan 8.360 nan 0.000 0.448 181 I N 0.472 120.865 120.570 -0.295 0.000 2.053 181 I HA -0.346 3.823 4.170 -0.002 0.000 0.236 181 I C 2.473 178.475 176.117 -0.192 0.000 1.038 181 I CA 1.612 62.687 61.300 -0.376 0.000 1.304 181 I CB -0.558 36.918 38.000 -0.874 0.000 1.023 181 I HN 0.164 nan 8.210 nan 0.000 0.395 182 I N 0.441 120.915 120.570 -0.160 0.000 2.113 182 I HA -0.361 3.808 4.170 -0.002 0.000 0.242 182 I C 2.709 178.856 176.117 0.049 0.000 1.064 182 I CA 1.763 63.072 61.300 0.015 0.000 1.320 182 I CB -0.517 37.516 38.000 0.056 0.000 1.028 182 I HN 0.260 nan 8.210 nan 0.000 0.406 183 S N 0.306 116.006 115.700 -0.000 0.000 2.359 183 S HA -0.199 4.270 4.470 -0.002 0.000 0.224 183 S C 2.043 176.645 174.600 0.004 0.000 1.035 183 S CA 1.385 59.587 58.200 0.003 0.000 1.018 183 S CB -0.346 62.850 63.200 -0.008 0.000 0.876 183 S HN 0.380 nan 8.310 nan 0.000 0.448 184 R N -0.419 120.080 120.500 -0.001 0.000 2.073 184 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 184 R C 2.278 178.611 176.300 0.055 0.000 1.134 184 R CA 1.576 57.680 56.100 0.008 0.000 0.952 184 R CB -0.567 29.726 30.300 -0.013 0.000 0.850 184 R HN 0.426 nan 8.270 nan 0.000 0.433 185 Y N 1.560 121.830 120.300 -0.049 0.000 2.030 185 Y HA -0.269 4.280 4.550 -0.001 0.000 0.274 185 Y C 1.944 177.841 175.900 -0.005 0.000 1.153 185 Y CA 1.528 59.616 58.100 -0.020 0.000 1.115 185 Y CB -0.615 37.839 38.460 -0.010 0.000 0.969 185 Y HN -0.085 nan 8.280 nan 0.000 0.488 186 L N 0.570 121.750 121.223 -0.072 0.000 2.129 186 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 186 L C 2.719 179.497 176.870 -0.154 0.000 1.087 186 L CA 2.024 56.766 54.840 -0.164 0.000 0.757 186 L CB -0.933 41.102 42.059 -0.040 0.000 0.896 186 L HN 0.241 nan 8.230 nan 0.000 0.434 187 R N -0.542 119.903 120.500 -0.091 0.000 2.073 187 R HA -0.116 4.223 4.340 -0.002 0.000 0.229 187 R C 2.122 178.370 176.300 -0.087 0.000 1.120 187 R CA 1.180 57.236 56.100 -0.072 0.000 0.967 187 R CB 0.030 30.306 30.300 -0.040 0.000 0.862 187 R HN 0.481 nan 8.270 nan 0.000 0.436 188 E N 0.115 120.259 120.200 -0.094 0.000 2.031 188 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 188 E C 2.110 178.631 176.600 -0.132 0.000 0.994 188 E CA 0.822 57.170 56.400 -0.086 0.000 0.800 188 E CB -0.070 29.600 29.700 -0.051 0.000 0.752 188 E HN 0.300 nan 8.360 nan 0.000 0.447 189 Q N 0.217 119.871 119.800 -0.244 0.000 2.152 189 Q HA -0.182 4.157 4.340 -0.002 0.000 0.206 189 Q C 2.128 178.030 176.000 -0.164 0.000 0.985 189 Q CA 1.664 57.315 55.803 -0.253 0.000 0.863 189 Q CB -0.274 28.206 28.738 -0.431 0.000 0.904 189 Q HN 0.304 nan 8.270 nan 0.000 0.422 190 A N 0.363 123.094 122.820 -0.148 0.000 1.935 190 A HA -0.065 4.254 4.320 -0.002 0.000 0.214 190 A C 2.146 179.675 177.584 -0.092 0.000 1.178 190 A CA 1.607 53.573 52.037 -0.119 0.000 0.640 190 A CB -0.308 18.627 19.000 -0.109 0.000 0.825 190 A HN 0.484 nan 8.150 nan 0.000 0.447 191 T N -4.674 109.832 114.554 -0.080 0.000 3.057 191 T HA 0.388 4.737 4.350 -0.002 0.000 0.254 191 T C 1.510 176.179 174.700 -0.051 0.000 1.094 191 T CA 1.121 63.185 62.100 -0.060 0.000 1.088 191 T CB 0.155 68.994 68.868 -0.049 0.000 0.934 191 T HN 1.581 nan 8.240 nan 0.000 0.497 192 G N 1.342 110.108 108.800 -0.056 0.000 2.184 192 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.264 192 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.264 192 G C 0.218 175.102 174.900 -0.027 0.000 0.975 192 G CA 0.039 45.115 45.100 -0.041 0.000 0.642 192 G HN 1.211 nan 8.290 nan 0.000 0.536 193 A N -0.608 122.195 122.820 -0.029 0.000 2.330 193 A HA 0.851 5.171 4.320 -0.002 0.000 0.329 193 A C 0.637 178.214 177.584 -0.011 0.000 1.135 193 A CA 0.665 52.691 52.037 -0.017 0.000 0.817 193 A CB 1.046 20.035 19.000 -0.018 0.000 1.269 193 A HN 1.032 nan 8.150 nan 0.000 0.469 205 T N 1.218 115.775 114.554 0.005 0.000 2.833 205 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 205 T C 1.958 176.661 174.700 0.004 0.000 1.054 205 T CA 3.048 65.162 62.100 0.024 0.000 1.135 205 T CB -0.546 68.355 68.868 0.055 0.000 0.869 205 T HN 1.222 nan 8.240 nan 0.000 0.466 206 S N 0.381 116.047 115.700 -0.056 0.000 2.481 206 S HA -0.002 4.467 4.470 -0.002 0.000 0.231 206 S C 2.174 176.690 174.600 -0.141 0.000 0.996 206 S CA 0.666 58.763 58.200 -0.172 0.000 0.942 206 S CB -0.522 62.544 63.200 -0.223 0.000 0.768 206 S HN 0.616 nan 8.310 nan 0.000 0.520 207 R N 1.473 121.932 120.500 -0.069 0.000 2.090 207 R HA 0.063 4.402 4.340 -0.002 0.000 0.228 207 R C 1.990 178.280 176.300 -0.017 0.000 1.110 207 R CA 1.215 57.289 56.100 -0.044 0.000 0.973 207 R CB -0.114 30.171 30.300 -0.025 0.000 0.869 207 R HN 0.424 nan 8.270 nan 0.000 0.440 208 K N -0.244 120.160 120.400 0.007 0.000 2.228 208 K HA 0.046 4.365 4.320 -0.002 0.000 0.202 208 K C 1.962 178.619 176.600 0.096 0.000 1.051 208 K CA 0.881 57.193 56.287 0.041 0.000 0.960 208 K CB 0.086 32.611 32.500 0.042 0.000 0.743 208 K HN 0.152 nan 8.250 nan 0.000 0.458 209 A N 1.351 124.230 122.820 0.097 0.000 2.019 209 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 209 A C 2.012 179.644 177.584 0.081 0.000 1.164 209 A CA 1.045 53.205 52.037 0.206 0.000 0.644 209 A CB -0.274 18.717 19.000 -0.015 0.000 0.805 209 A HN 0.184 nan 8.150 nan 0.000 0.449 210 L N 0.044 121.236 121.223 -0.050 0.000 2.095 210 L HA 0.006 4.345 4.340 -0.002 0.000 0.204 210 L C 2.053 178.916 176.870 -0.011 0.000 1.080 210 L CA 2.008 56.806 54.840 -0.071 0.000 0.759 210 L CB -1.016 41.000 42.059 -0.071 0.000 0.914 210 L HN 0.501 nan 8.230 nan 0.000 0.439 211 E N -0.870 119.342 120.200 0.019 0.000 2.086 211 E HA -0.254 4.095 4.350 -0.002 0.000 0.200 211 E C 1.863 178.479 176.600 0.026 0.000 1.012 211 E CA 2.100 58.518 56.400 0.030 0.000 0.812 211 E CB -0.298 29.422 29.700 0.034 0.000 0.743 211 E HN 0.513 nan 8.360 nan 0.000 0.453 212 T N 1.292 115.885 114.554 0.064 0.000 2.821 212 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 212 T C 1.782 176.470 174.700 -0.021 0.000 1.046 212 T CA 0.626 62.746 62.100 0.034 0.000 1.139 212 T CB -0.173 68.753 68.868 0.096 0.000 0.871 212 T HN -0.012 nan 8.240 nan 0.000 0.454 213 L N 1.375 122.612 121.223 0.023 0.000 2.046 213 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 213 L C 2.507 179.140 176.870 -0.395 0.000 1.077 213 L CA 1.625 56.332 54.840 -0.221 0.000 0.747 213 L CB -0.509 41.291 42.059 -0.432 0.000 0.896 213 L HN 0.127 nan 8.230 nan 0.000 0.432 214 R N -1.070 119.318 120.500 -0.187 0.000 2.070 214 R HA -0.190 4.149 4.340 -0.002 0.000 0.233 214 R C 2.365 178.696 176.300 0.052 0.000 1.137 214 R CA 1.631 57.770 56.100 0.064 0.000 0.945 214 R CB -0.567 29.806 30.300 0.121 0.000 0.845 214 R HN 0.326 nan 8.270 nan 0.000 0.430 215 R N 0.823 121.325 120.500 0.002 0.000 2.082 215 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 215 R C 2.181 178.466 176.300 -0.025 0.000 1.136 215 R CA 2.010 58.108 56.100 -0.003 0.000 0.935 215 R CB -0.224 30.064 30.300 -0.019 0.000 0.842 215 R HN 0.072 nan 8.270 nan 0.000 0.430 216 V N -0.113 119.735 119.914 -0.110 0.000 2.346 216 V HA -0.037 4.082 4.120 -0.002 0.000 0.244 216 V C 2.396 178.472 176.094 -0.030 0.000 1.037 216 V CA 1.812 64.022 62.300 -0.150 0.000 1.029 216 V CB -0.839 30.700 31.823 -0.473 0.000 0.663 216 V HN 0.673 nan 8.190 nan 0.000 0.454 217 G N 0.221 109.011 108.800 -0.017 0.000 2.446 217 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 217 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 217 G C 1.173 176.234 174.900 0.269 0.000 1.168 217 G CA 1.216 46.402 45.100 0.143 0.000 0.771 217 G HN 0.507 nan 8.290 nan 0.000 0.551 218 D N 0.635 121.187 120.400 0.252 0.000 2.144 218 D HA -0.042 4.598 4.640 -0.002 0.000 0.199 218 D C 2.606 178.997 176.300 0.152 0.000 0.984 218 D CA 1.197 55.331 54.000 0.224 0.000 0.834 218 D CB -0.828 40.080 40.800 0.180 0.000 0.955 218 D HN 0.302 nan 8.370 nan 0.000 0.465 219 G N 0.886 109.752 108.800 0.111 0.000 2.514 219 G HA2 -0.267 3.693 3.960 -0.002 0.000 0.217 219 G HA3 -0.267 3.693 3.960 -0.002 0.000 0.217 219 G C 1.780 176.741 174.900 0.102 0.000 1.198 219 G CA 1.420 46.568 45.100 0.081 0.000 0.780 219 G HN 0.358 nan 8.290 nan 0.000 0.565 220 V N -0.048 119.957 119.914 0.151 0.000 2.490 220 V HA -0.160 3.959 4.120 -0.002 0.000 0.250 220 V C 2.463 178.604 176.094 0.079 0.000 1.061 220 V CA 2.718 65.138 62.300 0.199 0.000 1.064 220 V CB -0.382 31.567 31.823 0.209 0.000 0.670 220 V HN 0.530 nan 8.190 nan 0.000 0.461 221 Q N -0.401 119.495 119.800 0.159 0.000 2.079 221 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 221 Q C 2.536 178.558 176.000 0.038 0.000 0.974 221 Q CA 1.781 57.673 55.803 0.148 0.000 0.840 221 Q CB -0.194 28.784 28.738 0.400 0.000 0.898 221 Q HN 0.606 nan 8.270 nan 0.000 0.430 222 R N 0.454 120.991 120.500 0.061 0.000 2.081 222 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 222 R C 1.857 178.109 176.300 -0.079 0.000 1.131 222 R CA 1.126 57.236 56.100 0.017 0.000 0.960 222 R CB -0.084 30.234 30.300 0.030 0.000 0.856 222 R HN 0.287 nan 8.270 nan 0.000 0.436 223 N N -0.201 118.424 118.700 -0.125 0.000 2.309 223 N HA -0.103 4.636 4.740 -0.002 0.000 0.182 223 N C 0.666 175.818 175.510 -0.595 0.000 1.018 223 N CA 1.095 53.952 53.050 -0.321 0.000 0.876 223 N CB 0.070 38.361 38.487 -0.326 0.000 0.972 223 N HN 0.415 nan 8.380 nan 0.000 0.434 224 H N -0.656 118.195 119.070 -0.365 0.000 2.649 224 H HA 0.148 4.703 4.556 -0.002 0.000 0.258 224 H C 0.881 175.834 175.328 -0.625 0.000 1.165 224 H CA -0.180 55.552 56.048 -0.526 0.000 1.006 224 H CB 0.812 30.127 29.762 -0.746 0.000 1.743 224 H HN 0.336 nan 8.280 nan 0.000 0.609 225 E N 1.260 121.284 120.200 -0.293 0.000 2.114 225 E HA -0.169 4.180 4.350 -0.002 0.000 0.199 225 E C 1.070 177.632 176.600 -0.063 0.000 1.008 225 E CA 1.931 58.263 56.400 -0.113 0.000 0.810 225 E CB 0.420 30.163 29.700 0.070 0.000 0.739 225 E HN 0.231 nan 8.360 nan 0.000 0.456 226 T N 0.198 114.719 114.554 -0.056 0.000 2.812 226 T HA -0.031 4.318 4.350 -0.002 0.000 0.264 226 T C 1.838 176.543 174.700 0.008 0.000 1.042 226 T CA 1.128 63.230 62.100 0.004 0.000 1.140 226 T CB -0.220 68.645 68.868 -0.005 0.000 0.870 226 T HN 0.340 nan 8.240 nan 0.000 0.445 227 A N 1.263 124.069 122.820 -0.024 0.000 1.898 227 A HA 0.002 4.322 4.320 -0.002 0.000 0.216 227 A C 1.952 179.612 177.584 0.125 0.000 1.181 227 A CA 1.159 53.215 52.037 0.033 0.000 0.620 227 A CB -0.864 18.159 19.000 0.039 0.000 0.819 227 A HN 0.385 nan 8.150 nan 0.000 0.442 228 F N -0.010 119.804 119.950 -0.226 0.000 2.134 228 F HA -0.151 4.375 4.527 -0.002 0.000 0.299 228 F C 2.552 178.199 175.800 -0.256 0.000 1.097 228 F CA 1.508 59.267 58.000 -0.401 0.000 1.264 228 F CB -1.156 37.053 39.000 -1.319 0.000 1.001 228 F HN 0.348 nan 8.300 nan 0.000 0.479 229 Q N 0.373 120.204 119.800 0.050 0.000 2.050 229 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 229 Q C 2.483 178.606 176.000 0.206 0.000 0.980 229 Q CA 2.144 58.150 55.803 0.337 0.000 0.840 229 Q CB -1.072 27.854 28.738 0.314 0.000 0.898 229 Q HN 0.342 nan 8.270 nan 0.000 0.424 230 G N 0.061 108.940 108.800 0.132 0.000 2.421 230 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.216 230 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.216 230 G C 1.424 176.378 174.900 0.091 0.000 1.171 230 G CA 1.060 46.214 45.100 0.088 0.000 0.775 230 G HN 0.379 nan 8.290 nan 0.000 0.543 231 M N -0.203 119.461 119.600 0.107 0.000 2.117 231 M HA 0.002 4.481 4.480 -0.002 0.000 0.262 231 M C 2.489 178.915 176.300 0.209 0.000 1.065 231 M CA 1.119 56.466 55.300 0.078 0.000 1.114 231 M CB -0.323 32.227 32.600 -0.083 0.000 1.361 231 M HN 0.308 nan 8.290 nan 0.000 0.408 232 L N 0.395 121.823 121.223 0.342 0.000 2.083 232 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 232 L C 2.442 179.367 176.870 0.091 0.000 1.083 232 L CA 1.832 56.840 54.840 0.280 0.000 0.752 232 L CB -0.458 41.768 42.059 0.279 0.000 0.899 232 L HN 0.136 nan 8.230 nan 0.000 0.433 233 R N -0.075 120.465 120.500 0.066 0.000 2.092 233 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 233 R C 2.142 178.464 176.300 0.037 0.000 1.119 233 R CA 1.500 57.615 56.100 0.024 0.000 0.970 233 R CB -0.237 30.082 30.300 0.032 0.000 0.864 233 R HN 0.343 nan 8.270 nan 0.000 0.440 234 K N 0.176 120.606 120.400 0.050 0.000 2.365 234 K HA -0.018 4.301 4.320 -0.002 0.000 0.199 234 K C 1.778 178.401 176.600 0.038 0.000 1.045 234 K CA 0.730 57.037 56.287 0.033 0.000 0.962 234 K CB 0.051 32.561 32.500 0.016 0.000 0.759 234 K HN 0.293 nan 8.250 nan 0.000 0.469 235 L N 0.551 121.815 121.223 0.068 0.000 2.291 235 L HA -0.139 4.200 4.340 -0.002 0.000 0.214 235 L C 0.573 177.475 176.870 0.053 0.000 1.120 235 L CA 0.756 55.641 54.840 0.075 0.000 0.799 235 L CB -0.484 41.655 42.059 0.135 0.000 0.925 235 L HN 0.318 nan 8.230 nan 0.000 0.446 236 D N 0.176 120.603 120.400 0.045 0.000 2.882 236 D HA -0.286 4.353 4.640 -0.002 0.000 0.229 236 D C 0.345 176.672 176.300 0.045 0.000 1.167 236 D CA 0.325 54.349 54.000 0.039 0.000 0.759 236 D CB -1.070 39.748 40.800 0.030 0.000 1.088 236 D HN 0.335 nan 8.370 nan 0.000 0.425 237 I N 0.279 120.882 120.570 0.054 0.000 2.671 237 I HA -0.049 4.120 4.170 -0.002 0.000 0.285 237 I C 1.188 177.340 176.117 0.059 0.000 1.148 237 I CA 0.277 61.610 61.300 0.056 0.000 1.386 237 I CB 0.281 38.317 38.000 0.061 0.000 1.406 237 I HN 0.100 nan 8.210 nan 0.000 0.540 238 K N 5.513 125.939 120.400 0.044 0.000 2.323 238 K HA 0.084 4.403 4.320 -0.002 0.000 0.197 238 K C -0.159 176.457 176.600 0.028 0.000 1.043 238 K CA 0.423 56.733 56.287 0.038 0.000 0.997 238 K CB 0.068 32.584 32.500 0.028 0.000 0.807 238 K HN 0.834 nan 8.250 nan 0.000 0.497 239 N N -1.787 116.927 118.700 0.024 0.000 3.116 239 N HA -0.064 4.675 4.740 -0.002 0.000 0.244 239 N C -0.011 175.505 175.510 0.010 0.000 1.485 239 N CA -0.787 52.270 53.050 0.011 0.000 0.884 239 N CB 0.575 39.066 38.487 0.007 0.000 1.415 239 N HN -0.061 nan 8.380 nan 0.000 0.524 240 E N -1.306 118.894 120.200 0.001 0.000 2.393 240 E HA -0.217 4.132 4.350 -0.002 0.000 0.201 240 E C -0.295 176.311 176.600 0.010 0.000 1.025 240 E CA 1.402 57.802 56.400 0.000 0.000 0.856 240 E CB -0.344 29.352 29.700 -0.007 0.000 0.771 240 E HN 0.567 nan 8.360 nan 0.000 0.526 241 D N 0.475 120.883 120.400 0.014 0.000 2.433 241 D HA -0.033 4.606 4.640 -0.002 0.000 0.211 241 D C 0.011 176.326 176.300 0.025 0.000 1.114 241 D CA 0.037 54.048 54.000 0.020 0.000 0.837 241 D CB 0.215 41.025 40.800 0.017 0.000 0.984 241 D HN 0.070 nan 8.370 nan 0.000 0.505 242 D N 1.561 121.976 120.400 0.026 0.000 2.982 242 D HA -0.031 4.608 4.640 -0.002 0.000 0.238 242 D C 1.468 177.791 176.300 0.038 0.000 1.168 242 D CA -0.058 53.960 54.000 0.031 0.000 0.947 242 D CB -0.076 40.743 40.800 0.031 0.000 1.147 242 D HN -0.036 nan 8.370 nan 0.000 0.450 243 V N -1.344 118.594 119.914 0.040 0.000 3.649 243 V HA 0.121 4.240 4.120 -0.002 0.000 0.275 243 V C 2.065 178.191 176.094 0.054 0.000 1.281 243 V CA 0.091 62.420 62.300 0.049 0.000 1.143 243 V CB -0.339 31.513 31.823 0.049 0.000 0.892 243 V HN 0.114 nan 8.190 nan 0.000 0.441 244 K N 2.212 122.640 120.400 0.047 0.000 2.155 244 K HA -0.130 4.189 4.320 -0.002 0.000 0.203 244 K C 2.309 178.938 176.600 0.048 0.000 1.052 244 K CA 1.621 57.936 56.287 0.047 0.000 0.948 244 K CB -0.126 32.398 32.500 0.039 0.000 0.728 244 K HN 0.687 nan 8.250 nan 0.000 0.448 245 S N 1.102 116.829 115.700 0.046 0.000 2.355 245 S HA -0.173 4.296 4.470 -0.002 0.000 0.222 245 S C 1.956 176.586 174.600 0.051 0.000 1.031 245 S CA 0.942 59.166 58.200 0.041 0.000 0.993 245 S CB -0.561 62.663 63.200 0.039 0.000 0.859 245 S HN 0.295 nan 8.310 nan 0.000 0.453 246 L N 2.135 123.401 121.223 0.072 0.000 2.083 246 L HA 0.034 4.373 4.340 -0.002 0.000 0.209 246 L C 2.414 179.331 176.870 0.080 0.000 1.083 246 L CA 1.711 56.608 54.840 0.095 0.000 0.752 246 L CB -1.124 41.011 42.059 0.126 0.000 0.899 246 L HN 0.309 nan 8.230 nan 0.000 0.433 247 S N -0.812 114.934 115.700 0.076 0.000 2.383 247 S HA -0.170 4.299 4.470 -0.002 0.000 0.227 247 S C 2.049 176.700 174.600 0.084 0.000 1.026 247 S CA 1.193 59.441 58.200 0.080 0.000 0.981 247 S CB -0.261 62.984 63.200 0.076 0.000 0.818 247 S HN 0.389 nan 8.310 nan 0.000 0.472 248 R N 0.982 121.531 120.500 0.082 0.000 2.080 248 R HA -0.081 4.258 4.340 -0.002 0.000 0.236 248 R C 2.110 178.492 176.300 0.137 0.000 1.137 248 R CA 1.494 57.664 56.100 0.117 0.000 0.943 248 R CB -0.739 29.606 30.300 0.075 0.000 0.846 248 R HN 0.224 nan 8.270 nan 0.000 0.431 249 V N 0.829 120.776 119.914 0.054 0.000 2.233 249 V HA -0.339 3.780 4.120 -0.002 0.000 0.247 249 V C 2.306 178.399 176.094 -0.002 0.000 1.050 249 V CA 2.344 64.644 62.300 0.000 0.000 1.010 249 V CB -0.437 31.351 31.823 -0.057 0.000 0.637 249 V HN 0.423 nan 8.190 nan 0.000 0.444 250 M N -0.954 118.649 119.600 0.005 0.000 2.346 250 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 250 M C 2.024 178.333 176.300 0.014 0.000 1.064 250 M CA 1.672 56.962 55.300 -0.016 0.000 1.083 250 M CB -0.432 32.204 32.600 0.060 0.000 1.399 250 M HN 0.315 nan 8.290 nan 0.000 0.435 251 I N -1.161 119.452 120.570 0.071 0.000 2.333 251 I HA -0.209 3.960 4.170 -0.002 0.000 0.246 251 I C 1.894 178.008 176.117 -0.005 0.000 1.106 251 I CA 1.422 62.768 61.300 0.075 0.000 1.411 251 I CB -0.876 37.151 38.000 0.046 0.000 1.082 251 I HN 0.285 nan 8.210 nan 0.000 0.420 252 H N 0.229 119.270 119.070 -0.048 0.000 2.521 252 H HA -0.058 4.497 4.556 -0.001 0.000 0.286 252 H C 2.233 177.481 175.328 -0.133 0.000 1.034 252 H CA 0.766 56.774 56.048 -0.068 0.000 1.278 252 H CB -0.060 29.663 29.762 -0.066 0.000 1.386 252 H HN 0.015 nan 8.280 nan 0.000 0.567 253 V N -0.166 119.655 119.914 -0.155 0.000 2.287 253 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 253 V C 1.317 177.179 176.094 -0.386 0.000 1.053 253 V CA 1.660 63.733 62.300 -0.378 0.000 1.027 253 V CB -0.428 30.964 31.823 -0.718 0.000 0.646 253 V HN 0.366 nan 8.190 nan 0.000 0.447 254 F N 0.440 120.325 119.950 -0.110 0.000 2.773 254 F HA 0.104 4.630 4.527 -0.002 0.000 0.304 254 F C 2.171 177.887 175.800 -0.140 0.000 1.129 254 F CA 0.490 58.398 58.000 -0.153 0.000 1.378 254 F CB -0.703 38.189 39.000 -0.180 0.000 1.095 254 F HN 0.200 nan 8.300 nan 0.000 0.565 255 S N -0.716 114.980 115.700 -0.006 0.000 2.786 255 S HA -0.069 4.400 4.470 -0.002 0.000 0.223 255 S C 0.918 175.498 174.600 -0.034 0.000 0.956 255 S CA 0.646 58.814 58.200 -0.054 0.000 0.961 255 S CB -0.727 62.399 63.200 -0.123 0.000 0.784 255 S HN 0.464 nan 8.310 nan 0.000 0.519 256 D N -1.539 118.849 120.400 -0.021 0.000 2.474 256 D HA 0.316 4.955 4.640 -0.002 0.000 0.213 256 D C 1.341 177.626 176.300 -0.025 0.000 1.120 256 D CA 0.426 54.412 54.000 -0.023 0.000 0.836 256 D CB -0.272 40.512 40.800 -0.027 0.000 1.019 256 D HN 0.455 nan 8.370 nan 0.000 0.507 257 G N -0.334 108.451 108.800 -0.025 0.000 2.195 257 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.224 257 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.224 257 G C -0.028 174.831 174.900 -0.068 0.000 0.990 257 G CA 0.055 45.129 45.100 -0.043 0.000 0.639 257 G HN 0.360 nan 8.290 nan 0.000 0.514 258 V N 2.174 122.054 119.914 -0.056 0.000 2.432 258 V HA 0.657 4.776 4.120 -0.002 0.000 0.275 258 V C 0.400 176.408 176.094 -0.144 0.000 1.043 258 V CA 0.258 62.502 62.300 -0.094 0.000 0.925 258 V CB 1.456 33.243 31.823 -0.060 0.000 0.985 258 V HN 0.326 nan 8.190 nan 0.000 0.466 259 T N 5.132 119.428 114.554 -0.429 0.000 2.807 259 T HA 0.667 5.016 4.350 -0.002 0.000 0.279 259 T C -0.465 173.706 174.700 -0.881 0.000 0.993 259 T CA -0.767 60.820 62.100 -0.856 0.000 0.970 259 T CB 1.472 69.243 68.868 -1.829 0.000 0.950 259 T HN 0.915 nan 8.240 nan 0.000 0.441 260 N N -0.000 118.310 118.700 -0.649 0.000 2.732 260 N HA 0.340 5.080 4.740 -0.002 0.000 0.259 260 N C -0.332 175.002 175.510 -0.294 0.000 1.402 260 N CA -1.321 51.466 53.050 -0.438 0.000 0.829 260 N CB 0.449 38.860 38.487 -0.126 0.000 1.495 260 N HN 0.603 nan 8.380 nan 0.000 0.511 261 W N -0.488 120.778 121.300 -0.056 0.000 2.467 261 W HA 0.200 4.859 4.660 -0.002 0.000 0.275 261 W C 2.151 178.864 176.519 0.323 0.000 1.239 261 W CA 0.624 58.061 57.345 0.153 0.000 1.266 261 W CB -0.106 29.364 29.460 0.018 0.000 1.112 261 W HN 0.831 nan 8.180 nan 0.000 0.576 262 G N 0.880 109.961 108.800 0.468 0.000 2.476 262 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.218 262 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.218 262 G C 1.548 176.610 174.900 0.271 0.000 1.164 262 G CA 0.998 46.350 45.100 0.420 0.000 0.768 262 G HN 0.195 nan 8.290 nan 0.000 0.560 263 R N -0.227 120.366 120.500 0.156 0.000 2.066 263 R HA 0.117 4.456 4.340 -0.002 0.000 0.232 263 R C 2.667 179.049 176.300 0.137 0.000 1.131 263 R CA 1.002 57.130 56.100 0.047 0.000 0.955 263 R CB -0.403 29.854 30.300 -0.072 0.000 0.851 263 R HN 0.366 nan 8.270 nan 0.000 0.432 264 I N 0.165 120.892 120.570 0.261 0.000 2.163 264 I HA -0.276 3.893 4.170 -0.002 0.000 0.243 264 I C 2.401 178.730 176.117 0.353 0.000 1.085 264 I CA 1.237 62.740 61.300 0.338 0.000 1.347 264 I CB -0.316 37.886 38.000 0.337 0.000 1.044 264 I HN 0.040 nan 8.210 nan 0.000 0.408 265 V N 0.524 120.705 119.914 0.445 0.000 2.626 265 V HA -0.233 3.887 4.120 -0.002 0.000 0.252 265 V C 2.402 178.668 176.094 0.287 0.000 1.067 265 V CA 2.285 64.822 62.300 0.394 0.000 1.081 265 V CB -0.368 31.711 31.823 0.426 0.000 0.686 265 V HN 0.485 nan 8.190 nan 0.000 0.468 266 T N 0.192 114.894 114.554 0.247 0.000 2.857 266 T HA -0.064 4.285 4.350 -0.002 0.000 0.266 266 T C 1.823 176.631 174.700 0.180 0.000 1.048 266 T CA 1.324 63.552 62.100 0.214 0.000 1.139 266 T CB -0.153 68.786 68.868 0.119 0.000 0.874 266 T HN 0.330 nan 8.240 nan 0.000 0.455 267 L N 0.338 121.642 121.223 0.134 0.000 2.046 267 L HA -0.038 4.302 4.340 -0.002 0.000 0.208 267 L C 2.392 179.375 176.870 0.188 0.000 1.077 267 L CA 1.391 56.303 54.840 0.119 0.000 0.747 267 L CB -0.523 41.602 42.059 0.109 0.000 0.896 267 L HN 0.297 nan 8.230 nan 0.000 0.432 268 I N -1.079 119.629 120.570 0.229 0.000 2.439 268 I HA -0.211 3.958 4.170 -0.002 0.000 0.251 268 I C 2.542 178.848 176.117 0.315 0.000 1.139 268 I CA 0.769 62.224 61.300 0.259 0.000 1.438 268 I CB -0.155 38.007 38.000 0.270 0.000 1.085 268 I HN 0.142 nan 8.210 nan 0.000 0.427 269 S N 0.733 116.637 115.700 0.339 0.000 2.368 269 S HA -0.164 4.305 4.470 -0.002 0.000 0.224 269 S C 1.871 176.636 174.600 0.276 0.000 1.029 269 S CA 1.228 59.685 58.200 0.428 0.000 0.988 269 S CB -0.392 63.111 63.200 0.505 0.000 0.838 269 S HN 0.392 nan 8.310 nan 0.000 0.462 270 F N 2.636 122.486 119.950 -0.166 0.000 2.171 270 F HA 0.026 4.552 4.527 -0.001 0.000 0.300 270 F C 2.261 177.988 175.800 -0.122 0.000 1.090 270 F CA 1.040 58.709 58.000 -0.552 0.000 1.293 270 F CB -0.974 37.592 39.000 -0.724 0.000 1.013 270 F HN 0.216 nan 8.300 nan 0.000 0.486 271 G N -0.192 108.609 108.800 0.002 0.000 2.446 271 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 271 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 271 G C 1.856 176.723 174.900 -0.056 0.000 1.168 271 G CA 0.919 46.007 45.100 -0.020 0.000 0.771 271 G HN 0.584 nan 8.290 nan 0.000 0.551 272 A N 0.236 123.068 122.820 0.021 0.000 1.902 272 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 272 A C 2.195 179.746 177.584 -0.054 0.000 1.181 272 A CA 1.571 53.570 52.037 -0.063 0.000 0.623 272 A CB -0.545 18.386 19.000 -0.115 0.000 0.818 272 A HN 0.425 nan 8.150 nan 0.000 0.443 273 F N 0.499 120.358 119.950 -0.152 0.000 2.171 273 F HA -0.130 4.397 4.527 -0.001 0.000 0.300 273 F C 2.141 177.786 175.800 -0.258 0.000 1.090 273 F CA 1.820 59.736 58.000 -0.141 0.000 1.293 273 F CB -0.025 38.928 39.000 -0.080 0.000 1.013 273 F HN 0.034 nan 8.300 nan 0.000 0.486 274 V N 0.311 120.048 119.914 -0.296 0.000 2.379 274 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 274 V C 2.731 178.724 176.094 -0.170 0.000 1.044 274 V CA 1.555 63.678 62.300 -0.294 0.000 1.036 274 V CB -1.435 30.168 31.823 -0.367 0.000 0.664 274 V HN 0.448 nan 8.190 nan 0.000 0.453 275 A N 0.022 122.751 122.820 -0.152 0.000 1.940 275 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 275 A C 2.293 179.794 177.584 -0.138 0.000 1.176 275 A CA 2.054 54.019 52.037 -0.121 0.000 0.631 275 A CB -0.416 18.516 19.000 -0.115 0.000 0.814 275 A HN 0.564 nan 8.150 nan 0.000 0.446 276 K N -1.669 118.622 120.400 -0.181 0.000 2.057 276 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 276 K C 2.085 178.573 176.600 -0.186 0.000 1.050 276 K CA 1.444 57.617 56.287 -0.190 0.000 0.935 276 K CB -0.355 32.009 32.500 -0.228 0.000 0.715 276 K HN 0.699 nan 8.250 nan 0.000 0.439 277 H N 1.677 120.562 119.070 -0.309 0.000 2.319 277 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 277 H C 1.900 177.140 175.328 -0.147 0.000 1.092 277 H CA 1.605 57.508 56.048 -0.241 0.000 1.302 277 H CB -0.278 29.336 29.762 -0.246 0.000 1.373 277 H HN 0.022 nan 8.280 nan 0.000 0.497 278 L N -0.022 121.110 121.223 -0.151 0.000 2.081 278 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 278 L C 2.441 179.203 176.870 -0.179 0.000 1.080 278 L CA 1.408 56.156 54.840 -0.153 0.000 0.754 278 L CB -0.442 41.573 42.059 -0.073 0.000 0.893 278 L HN 0.277 nan 8.230 nan 0.000 0.433 279 K N -0.497 119.806 120.400 -0.161 0.000 2.097 279 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 279 K C 2.073 178.576 176.600 -0.162 0.000 1.050 279 K CA 1.349 57.554 56.287 -0.137 0.000 0.938 279 K CB -0.762 31.671 32.500 -0.113 0.000 0.718 279 K HN 0.257 nan 8.250 nan 0.000 0.442 280 T N 1.913 116.333 114.554 -0.223 0.000 2.778 280 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 280 T C 1.662 176.224 174.700 -0.231 0.000 1.050 280 T CA 1.045 63.006 62.100 -0.232 0.000 1.137 280 T CB -0.019 68.657 68.868 -0.321 0.000 0.860 280 T HN 0.003 nan 8.240 nan 0.000 0.468 281 I N 0.275 120.676 120.570 -0.281 0.000 3.035 281 I HA 0.227 4.396 4.170 -0.002 0.000 0.271 281 I C 0.623 176.667 176.117 -0.122 0.000 1.190 281 I CA 0.398 61.572 61.300 -0.209 0.000 1.472 281 I CB -0.634 37.229 38.000 -0.230 0.000 1.116 281 I HN 0.179 nan 8.210 nan 0.000 0.443 282 N N 0.410 119.041 118.700 -0.114 0.000 3.049 282 N HA 0.072 4.811 4.740 -0.002 0.000 0.241 282 N C 0.461 175.928 175.510 -0.072 0.000 1.323 282 N CA -0.034 52.970 53.050 -0.076 0.000 0.824 282 N CB 0.821 39.272 38.487 -0.060 0.000 1.557 282 N HN -0.191 nan 8.380 nan 0.000 0.612 283 Q N 1.013 120.774 119.800 -0.065 0.000 2.376 283 Q HA -0.135 4.205 4.340 -0.002 0.000 0.211 283 Q C 0.478 176.449 176.000 -0.048 0.000 0.986 283 Q CA 1.392 57.160 55.803 -0.059 0.000 0.886 283 Q CB 0.240 28.948 28.738 -0.050 0.000 0.927 283 Q HN 0.750 nan 8.270 nan 0.000 0.457 284 E N 0.778 120.952 120.200 -0.042 0.000 2.051 284 E HA -0.045 4.304 4.350 -0.002 0.000 0.189 284 E C 0.687 177.267 176.600 -0.033 0.000 0.979 284 E CA 0.463 56.843 56.400 -0.033 0.000 0.803 284 E CB -0.004 29.679 29.700 -0.027 0.000 0.761 284 E HN 0.293 nan 8.360 nan 0.000 0.451 285 S N 0.350 116.028 115.700 -0.037 0.000 2.558 285 S HA -0.102 4.367 4.470 -0.002 0.000 0.297 285 S C 0.157 174.738 174.600 -0.033 0.000 1.283 285 S CA -0.422 57.759 58.200 -0.033 0.000 1.044 285 S CB 0.429 63.606 63.200 -0.038 0.000 0.789 285 S HN 0.245 nan 8.310 nan 0.000 0.500 286 C N 2.328 121.613 119.300 -0.024 0.000 2.486 286 C HA 0.657 5.116 4.460 -0.002 0.000 0.348 286 C C 1.711 176.689 174.990 -0.020 0.000 1.203 286 C CA -0.529 58.476 59.018 -0.022 0.000 1.911 286 C CB 0.580 28.313 27.740 -0.013 0.000 2.340 286 C HN 1.001 nan 8.230 nan 0.000 0.511 287 I N -0.134 120.423 120.570 -0.021 0.000 3.728 287 I HA 0.249 4.419 4.170 -0.002 0.000 0.307 287 I C 1.561 177.678 176.117 -0.000 0.000 1.276 287 I CA 0.938 62.227 61.300 -0.018 0.000 1.285 287 I CB -0.485 37.496 38.000 -0.031 0.000 1.038 287 I HN 0.527 nan 8.210 nan 0.000 0.445 288 E N 2.298 122.502 120.200 0.005 0.000 2.023 288 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 288 E C -0.279 176.340 176.600 0.032 0.000 1.003 288 E CA 2.039 58.451 56.400 0.020 0.000 0.809 288 E CB -1.890 27.823 29.700 0.021 0.000 0.755 288 E HN 0.393 nan 8.360 nan 0.000 0.449 289 P HA -0.195 nan 4.420 nan 0.000 0.216 289 P C 1.460 178.786 177.300 0.043 0.000 1.154 289 P CA 0.999 64.122 63.100 0.037 0.000 0.865 289 P CB 0.025 31.741 31.700 0.027 0.000 0.789 290 L N -0.660 120.581 121.223 0.031 0.000 2.005 290 L HA -0.084 4.256 4.340 -0.002 0.000 0.207 290 L C 2.334 179.230 176.870 0.043 0.000 1.072 290 L CA 2.092 56.951 54.840 0.032 0.000 0.744 290 L CB -1.538 40.527 42.059 0.011 0.000 0.895 290 L HN -0.123 nan 8.230 nan 0.000 0.433 291 A N -0.756 122.086 122.820 0.036 0.000 1.883 291 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 291 A C 2.148 179.759 177.584 0.045 0.000 1.186 291 A CA 2.052 54.113 52.037 0.039 0.000 0.624 291 A CB -0.711 18.304 19.000 0.026 0.000 0.822 291 A HN 0.617 nan 8.150 nan 0.000 0.444 292 E N -0.487 119.752 120.200 0.065 0.000 2.110 292 E HA -0.155 4.195 4.350 -0.002 0.000 0.193 292 E C 2.296 178.965 176.600 0.114 0.000 0.988 292 E CA 1.156 57.623 56.400 0.111 0.000 0.804 292 E CB -0.223 29.558 29.700 0.136 0.000 0.745 292 E HN 0.647 nan 8.360 nan 0.000 0.458 293 S N 0.991 116.745 115.700 0.091 0.000 2.359 293 S HA -0.192 4.277 4.470 -0.002 0.000 0.223 293 S C 2.043 176.700 174.600 0.095 0.000 1.039 293 S CA 1.177 59.432 58.200 0.091 0.000 1.042 293 S CB -0.278 62.968 63.200 0.077 0.000 0.915 293 S HN 0.205 nan 8.310 nan 0.000 0.439 294 I N 0.993 121.615 120.570 0.086 0.000 2.179 294 I HA -0.146 4.023 4.170 -0.002 0.000 0.242 294 I C 2.670 178.834 176.117 0.079 0.000 1.088 294 I CA 1.618 62.976 61.300 0.097 0.000 1.357 294 I CB -1.013 37.052 38.000 0.108 0.000 1.051 294 I HN 0.363 nan 8.210 nan 0.000 0.409 295 T N -0.014 114.554 114.554 0.022 0.000 2.746 295 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 295 T C 1.532 176.206 174.700 -0.044 0.000 1.039 295 T CA 1.454 63.495 62.100 -0.097 0.000 1.142 295 T CB -0.332 68.328 68.868 -0.346 0.000 0.866 295 T HN 0.280 nan 8.240 nan 0.000 0.444 296 D N 0.722 121.182 120.400 0.101 0.000 2.116 296 D HA -0.080 4.560 4.640 -0.002 0.000 0.193 296 D C 2.239 178.623 176.300 0.141 0.000 0.998 296 D CA 0.761 54.895 54.000 0.224 0.000 0.836 296 D CB -0.507 40.411 40.800 0.196 0.000 0.951 296 D HN 0.174 nan 8.370 nan 0.000 0.449 297 V N 0.756 120.734 119.914 0.107 0.000 2.307 297 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 297 V C 2.594 178.717 176.094 0.047 0.000 1.045 297 V CA 1.007 63.362 62.300 0.093 0.000 1.024 297 V CB -0.300 31.601 31.823 0.130 0.000 0.651 297 V HN 0.196 nan 8.190 nan 0.000 0.449 298 L N -0.578 120.673 121.223 0.047 0.000 1.973 298 L HA -0.128 4.212 4.340 -0.002 0.000 0.208 298 L C 2.473 179.323 176.870 -0.035 0.000 1.073 298 L CA 1.409 56.235 54.840 -0.023 0.000 0.746 298 L CB -0.774 41.303 42.059 0.029 0.000 0.891 298 L HN 0.179 nan 8.230 nan 0.000 0.433 299 V N -0.189 119.738 119.914 0.021 0.000 2.427 299 V HA -0.226 3.894 4.120 -0.002 0.000 0.248 299 V C 2.439 178.589 176.094 0.092 0.000 1.051 299 V CA 1.690 64.030 62.300 0.066 0.000 1.048 299 V CB -0.625 31.263 31.823 0.109 0.000 0.666 299 V HN 0.410 nan 8.190 nan 0.000 0.456 300 R N -0.078 120.487 120.500 0.107 0.000 2.254 300 R HA 0.008 4.347 4.340 -0.002 0.000 0.195 300 R C 2.140 178.455 176.300 0.025 0.000 0.957 300 R CA 1.223 57.376 56.100 0.088 0.000 1.024 300 R CB -0.099 30.272 30.300 0.118 0.000 0.952 300 R HN 0.664 nan 8.270 nan 0.000 0.484 301 T N -2.566 111.979 114.554 -0.014 0.000 3.010 301 T HA 0.205 4.554 4.350 -0.002 0.000 0.257 301 T C 1.238 175.858 174.700 -0.133 0.000 1.020 301 T CA -0.139 61.924 62.100 -0.061 0.000 0.938 301 T CB 0.475 69.308 68.868 -0.059 0.000 1.049 301 T HN -0.172 nan 8.240 nan 0.000 0.522 302 K N 0.774 121.087 120.400 -0.145 0.000 2.483 302 K HA 0.366 4.685 4.320 -0.002 0.000 0.206 302 K C 1.707 178.276 176.600 -0.052 0.000 1.086 302 K CA -0.101 56.073 56.287 -0.189 0.000 1.052 302 K CB 0.588 32.847 32.500 -0.401 0.000 0.904 302 K HN 0.311 nan 8.250 nan 0.000 0.557 303 R N 2.502 122.988 120.500 -0.023 0.000 2.162 303 R HA -0.207 4.132 4.340 -0.002 0.000 0.245 303 R C 1.142 177.443 176.300 0.002 0.000 1.129 303 R CA 2.627 58.731 56.100 0.008 0.000 0.940 303 R CB -0.449 29.864 30.300 0.022 0.000 0.875 303 R HN 0.100 nan 8.270 nan 0.000 0.437 304 D N -1.058 119.342 120.400 0.000 0.000 2.104 304 D HA -0.221 4.418 4.640 -0.002 0.000 0.194 304 D C 1.751 178.041 176.300 -0.017 0.000 0.994 304 D CA 1.634 55.628 54.000 -0.009 0.000 0.830 304 D CB -0.652 40.145 40.800 -0.006 0.000 0.959 304 D HN 0.433 nan 8.370 nan 0.000 0.452 305 W N 2.014 123.204 121.300 -0.183 0.000 2.335 305 W HA -0.152 4.507 4.660 -0.002 0.000 0.311 305 W C 2.295 178.659 176.519 -0.259 0.000 1.213 305 W CA 1.167 58.367 57.345 -0.241 0.000 1.274 305 W CB -0.485 28.775 29.460 -0.332 0.000 1.148 305 W HN -0.120 nan 8.180 nan 0.000 0.498 306 L N -0.311 120.909 121.223 -0.005 0.000 2.013 306 L HA -0.313 4.026 4.340 -0.002 0.000 0.212 306 L C 2.275 179.024 176.870 -0.201 0.000 1.073 306 L CA 1.657 56.411 54.840 -0.143 0.000 0.753 306 L CB -1.460 40.577 42.059 -0.036 0.000 0.890 306 L HN -0.093 nan 8.230 nan 0.000 0.432 307 V N -0.064 119.774 119.914 -0.128 0.000 2.261 307 V HA -0.337 3.782 4.120 -0.002 0.000 0.246 307 V C 2.546 178.546 176.094 -0.157 0.000 1.047 307 V CA 2.081 64.321 62.300 -0.099 0.000 1.015 307 V CB -0.616 31.175 31.823 -0.055 0.000 0.642 307 V HN 0.452 nan 8.190 nan 0.000 0.446 308 K N -0.008 120.258 120.400 -0.224 0.000 2.144 308 K HA -0.264 4.055 4.320 -0.002 0.000 0.209 308 K C 1.863 178.281 176.600 -0.303 0.000 1.047 308 K CA 1.735 57.867 56.287 -0.259 0.000 0.927 308 K CB -0.096 32.209 32.500 -0.323 0.000 0.716 308 K HN 0.462 nan 8.250 nan 0.000 0.454 309 Q N 0.257 119.796 119.800 -0.435 0.000 2.373 309 Q HA 0.023 4.362 4.340 -0.002 0.000 0.206 309 Q C -0.188 175.756 176.000 -0.093 0.000 0.942 309 Q CA 0.282 55.887 55.803 -0.331 0.000 0.953 309 Q CB 0.346 28.779 28.738 -0.508 0.000 1.022 309 Q HN 0.283 nan 8.270 nan 0.000 0.502 310 R N -0.384 120.069 120.500 -0.078 0.000 3.758 310 R HA -0.251 4.088 4.340 -0.002 0.000 0.299 310 R C 0.896 177.221 176.300 0.043 0.000 1.182 310 R CA 0.387 56.482 56.100 -0.009 0.000 0.809 310 R CB -2.036 28.267 30.300 0.006 0.000 1.249 310 R HN 0.625 nan 8.270 nan 0.000 0.497 311 G N -1.066 107.756 108.800 0.037 0.000 2.528 311 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.262 311 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.262 311 G C 0.401 175.344 174.900 0.073 0.000 1.200 311 G CA 0.239 45.377 45.100 0.063 0.000 0.951 311 G HN 0.263 nan 8.290 nan 0.000 0.566 312 W N 1.533 122.897 121.300 0.107 0.000 2.699 312 W HA 0.197 4.856 4.660 -0.001 0.000 0.249 312 W C 2.357 178.914 176.519 0.063 0.000 1.280 312 W CA 0.855 58.222 57.345 0.036 0.000 1.345 312 W CB 0.070 29.512 29.460 -0.031 0.000 1.128 312 W HN 0.498 nan 8.180 nan 0.000 0.642 313 D N -0.455 120.081 120.400 0.227 0.000 2.117 313 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 313 D C 2.346 178.701 176.300 0.091 0.000 0.982 313 D CA 1.728 55.812 54.000 0.139 0.000 0.828 313 D CB -0.736 40.120 40.800 0.094 0.000 0.967 313 D HN 0.299 nan 8.370 nan 0.000 0.464 314 G N 0.749 109.599 108.800 0.083 0.000 2.402 314 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.216 314 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.216 314 G C 1.467 176.308 174.900 -0.098 0.000 1.162 314 G CA 0.253 45.395 45.100 0.070 0.000 0.777 314 G HN 0.262 nan 8.290 nan 0.000 0.539 315 F N 1.444 121.017 119.950 -0.628 0.000 2.095 315 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 315 F C 2.599 178.246 175.800 -0.254 0.000 1.104 315 F CA 1.739 59.043 58.000 -1.161 0.000 1.232 315 F CB -0.248 37.851 39.000 -1.502 0.000 0.987 315 F HN 0.008 nan 8.300 nan 0.000 0.475 316 V N 0.800 120.757 119.914 0.071 0.000 2.295 316 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 316 V C 2.405 178.480 176.094 -0.033 0.000 1.049 316 V CA 2.326 64.655 62.300 0.048 0.000 1.024 316 V CB -0.789 31.122 31.823 0.147 0.000 0.648 316 V HN 0.379 nan 8.190 nan 0.000 0.447 317 E N -0.687 119.500 120.200 -0.021 0.000 2.118 317 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 317 E C 2.040 178.632 176.600 -0.013 0.000 0.992 317 E CA 1.557 57.955 56.400 -0.003 0.000 0.804 317 E CB -0.212 29.499 29.700 0.019 0.000 0.741 317 E HN 0.634 nan 8.360 nan 0.000 0.458 318 F N -0.239 119.546 119.950 -0.274 0.000 2.269 318 F HA -0.144 4.382 4.527 -0.002 0.000 0.301 318 F C 1.368 176.830 175.800 -0.563 0.000 1.082 318 F CA 1.224 58.969 58.000 -0.425 0.000 1.360 318 F CB 0.021 38.663 39.000 -0.596 0.000 1.041 318 F HN -0.089 nan 8.300 nan 0.000 0.512 319 F N -1.738 118.057 119.950 -0.259 0.000 2.678 319 F HA 0.150 4.677 4.527 -0.001 0.000 0.305 319 F C 1.059 176.779 175.800 -0.134 0.000 1.090 319 F CA -0.242 57.589 58.000 -0.281 0.000 1.272 319 F CB -0.751 38.041 39.000 -0.346 0.000 1.060 319 F HN -0.154 nan 8.300 nan 0.000 0.576 320 H N 1.147 120.180 119.070 -0.061 0.000 3.134 320 H HA 0.116 4.671 4.556 -0.002 0.000 0.326 320 H C -0.037 175.265 175.328 -0.043 0.000 1.017 320 H CA 0.165 56.188 56.048 -0.041 0.000 1.359 320 H CB 1.129 30.862 29.762 -0.048 0.000 1.300 320 H HN 0.117 nan 8.280 nan 0.000 0.596 321 V N 0.000 119.818 119.914 -0.159 0.000 2.409 321 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 321 V CA 0.000 62.148 62.300 -0.254 0.000 1.235 321 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556