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 1jxq_1_C DATA FIRST_RESID 139 DATA SEQUENCE MGALESLRGN ADLAYILMXX XXECGHCLII NNVNFCGLRT RTGSNIDCEK DATA SEQUENCE LRRRFSSLHF MVEVKGDLTA KKMVLALLEL ARQDXHGALD CCVVVILSHG DATA SEQUENCE CPGAVYGTDG XXXXXCPVSV EKIVNIFNGT SCPSLGGKPK LFFIQACGGE DATA SEQUENCE QKDHGFEVXX XXXXXXXXXX XXXXXXXXXX XXLPTPSDIF VSYSTFPGFV DATA SEQUENCE SWRDPKSGSW YVETLDDIFE QWAHSEDLQS LLLRVANAVS VKGIYKQMPG DATA SEQUENCE CFXNFLRKKL FFKTS 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 139 M HA 0.000 nan 4.480 nan 0.000 0.227 139 M C 0.000 176.281 176.300 -0.032 0.000 1.140 139 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 139 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 140 G N 0.327 109.107 108.800 -0.034 0.000 2.486 140 G HA2 0.498 4.458 3.960 0.001 0.000 0.272 140 G HA3 0.498 4.458 3.960 0.001 0.000 0.272 140 G C 0.932 175.812 174.900 -0.035 0.000 1.426 140 G CA 0.396 45.479 45.100 -0.028 0.000 1.058 140 G HN 0.288 nan 8.290 nan 0.000 0.531 141 A N -1.026 121.778 122.820 -0.027 0.000 1.855 141 A HA 0.026 4.347 4.320 0.001 0.000 0.215 141 A C 2.369 179.927 177.584 -0.045 0.000 1.191 141 A CA 1.857 53.878 52.037 -0.027 0.000 0.613 141 A CB -0.753 18.239 19.000 -0.013 0.000 0.829 141 A HN 0.704 nan 8.150 nan 0.000 0.442 142 L N -0.041 121.152 121.223 -0.050 0.000 2.079 142 L HA -0.176 4.164 4.340 0.001 0.000 0.210 142 L C 2.107 178.872 176.870 -0.175 0.000 1.081 142 L CA 2.575 57.359 54.840 -0.093 0.000 0.752 142 L CB -0.636 41.377 42.059 -0.077 0.000 0.896 142 L HN 0.420 nan 8.230 nan 0.000 0.433 143 E N -0.742 119.376 120.200 -0.136 0.000 2.017 143 E HA -0.203 4.148 4.350 0.001 0.000 0.193 143 E C 2.433 178.953 176.600 -0.134 0.000 0.997 143 E CA 1.545 57.856 56.400 -0.148 0.000 0.804 143 E CB -0.736 28.906 29.700 -0.097 0.000 0.757 143 E HN 0.470 nan 8.360 nan 0.000 0.448 144 S N -0.297 115.349 115.700 -0.090 0.000 2.419 144 S HA -0.115 4.355 4.470 0.001 0.000 0.235 144 S C 1.781 176.336 174.600 -0.075 0.000 1.019 144 S CA 0.846 59.005 58.200 -0.070 0.000 0.982 144 S CB -0.220 62.952 63.200 -0.046 0.000 0.789 144 S HN 0.259 nan 8.310 nan 0.000 0.490 145 L N 0.559 121.728 121.223 -0.090 0.000 2.007 145 L HA 0.007 4.347 4.340 0.001 0.000 0.205 145 L C 2.662 179.463 176.870 -0.116 0.000 1.073 145 L CA 1.302 56.101 54.840 -0.068 0.000 0.744 145 L CB -0.321 41.718 42.059 -0.033 0.000 0.898 145 L HN 0.240 nan 8.230 nan 0.000 0.435 146 R N -0.436 119.880 120.500 -0.308 0.000 2.127 146 R HA -0.152 4.188 4.340 0.001 0.000 0.238 146 R C 2.092 178.278 176.300 -0.189 0.000 1.134 146 R CA 1.246 57.075 56.100 -0.452 0.000 0.975 146 R CB -0.599 29.298 30.300 -0.672 0.000 0.865 146 R HN 0.540 nan 8.270 nan 0.000 0.447 147 G N 0.627 109.342 108.800 -0.142 0.000 2.430 147 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 147 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 147 G C 0.605 175.475 174.900 -0.050 0.000 1.146 147 G CA -0.235 44.814 45.100 -0.084 0.000 0.793 147 G HN 0.193 nan 8.290 nan 0.000 0.537 148 N N 1.556 120.229 118.700 -0.044 0.000 2.423 148 N HA 0.202 4.943 4.740 0.001 0.000 0.275 148 N C 1.473 176.969 175.510 -0.024 0.000 1.283 148 N CA 0.429 53.462 53.050 -0.029 0.000 0.932 148 N CB 1.197 39.668 38.487 -0.027 0.000 1.185 148 N HN 0.093 nan 8.380 nan 0.000 0.483 149 A N 3.663 126.472 122.820 -0.018 0.000 2.125 149 A HA -0.116 4.204 4.320 0.001 0.000 0.219 149 A C 1.514 179.079 177.584 -0.031 0.000 1.156 149 A CA 1.060 53.090 52.037 -0.012 0.000 0.671 149 A CB 0.053 19.053 19.000 0.000 0.000 0.794 149 A HN 0.697 nan 8.150 nan 0.000 0.459 150 D N -0.635 119.744 120.400 -0.036 0.000 2.249 150 D HA 0.060 4.701 4.640 0.001 0.000 0.205 150 D C 1.511 177.765 176.300 -0.077 0.000 0.962 150 D CA 0.754 54.725 54.000 -0.048 0.000 0.860 150 D CB 0.163 40.944 40.800 -0.031 0.000 0.955 150 D HN 0.462 nan 8.370 nan 0.000 0.505 151 L N -0.212 120.971 121.223 -0.067 0.000 2.638 151 L HA 0.312 4.652 4.340 0.001 0.000 0.232 151 L C 0.613 177.428 176.870 -0.092 0.000 1.099 151 L CA -0.088 54.708 54.840 -0.073 0.000 0.883 151 L CB 0.613 42.654 42.059 -0.030 0.000 1.136 151 L HN -0.167 nan 8.230 nan 0.000 0.492 152 A N -1.595 121.174 122.820 -0.084 0.000 2.486 152 A HA 0.612 4.932 4.320 0.001 0.000 0.300 152 A C -1.675 175.873 177.584 -0.060 0.000 1.048 152 A CA -0.428 51.579 52.037 -0.050 0.000 0.696 152 A CB 0.653 19.738 19.000 0.141 0.000 1.278 152 A HN 0.002 nan 8.150 nan 0.000 0.405 153 Y N 1.981 122.292 120.300 0.018 0.000 2.465 153 Y HA 0.230 4.780 4.550 0.001 0.000 0.331 153 Y C 0.675 176.581 175.900 0.011 0.000 1.102 153 Y CA -0.133 57.968 58.100 0.002 0.000 1.358 153 Y CB 0.429 38.871 38.460 -0.029 0.000 1.213 153 Y HN 0.350 nan 8.280 nan 0.000 0.525 154 I N 6.083 126.751 120.570 0.165 0.000 2.322 154 I HA 0.059 4.229 4.170 0.001 0.000 0.292 154 I C -0.535 175.618 176.117 0.060 0.000 1.060 154 I CA -0.637 60.714 61.300 0.085 0.000 1.309 154 I CB -0.035 37.996 38.000 0.052 0.000 1.415 154 I HN 0.346 nan 8.210 nan 0.000 0.492 155 L N 7.853 129.096 121.223 0.035 0.000 2.307 155 L HA 0.514 4.854 4.340 0.001 0.000 0.284 155 L C 0.402 177.259 176.870 -0.023 0.000 1.023 155 L CA -0.521 54.317 54.840 -0.004 0.000 0.810 155 L CB 0.937 42.987 42.059 -0.017 0.000 1.231 155 L HN 0.435 nan 8.230 nan 0.000 0.423 162 C N 2.986 122.149 119.300 -0.229 0.000 2.541 162 C HA 0.835 5.296 4.460 0.001 0.000 0.284 162 C C 1.222 175.977 174.990 -0.392 0.000 1.341 162 C CA 1.210 59.972 59.018 -0.427 0.000 1.732 162 C CB -0.696 26.494 27.740 -0.917 0.000 2.126 162 C HN 0.849 nan 8.230 nan 0.000 0.505 163 G N -1.467 107.115 108.800 -0.365 0.000 2.323 163 G HA2 0.271 4.231 3.960 0.001 0.000 0.291 163 G HA3 0.271 4.231 3.960 0.001 0.000 0.291 163 G C -1.691 173.226 174.900 0.028 0.000 1.278 163 G CA -0.578 44.448 45.100 -0.123 0.000 0.860 163 G HN 0.309 nan 8.290 nan 0.000 0.504 164 H N -1.194 118.065 119.070 0.316 0.000 2.505 164 H HA 0.576 5.133 4.556 0.001 0.000 0.351 164 H C -0.396 175.061 175.328 0.215 0.000 1.151 164 H CA 0.225 56.429 56.048 0.260 0.000 1.339 164 H CB 1.715 31.614 29.762 0.229 0.000 1.483 164 H HN 0.635 nan 8.280 nan 0.000 0.558 165 C N 4.834 124.264 119.300 0.218 0.000 2.397 165 C HA 0.471 4.931 4.460 0.001 0.000 0.325 165 C C -1.075 173.868 174.990 -0.078 0.000 1.201 165 C CA -0.757 58.199 59.018 -0.103 0.000 1.377 165 C CB -0.519 27.081 27.740 -0.232 0.000 2.038 165 C HN 0.636 nan 8.230 nan 0.000 0.457 166 L N 7.750 128.885 121.223 -0.148 0.000 2.325 166 L HA 0.739 5.080 4.340 0.001 0.000 0.281 166 L C -0.856 175.940 176.870 -0.124 0.000 1.004 166 L CA -0.270 54.522 54.840 -0.081 0.000 0.823 166 L CB 1.139 43.186 42.059 -0.020 0.000 1.236 166 L HN 0.687 nan 8.230 nan 0.000 0.415 167 I N 6.466 126.983 120.570 -0.090 0.000 2.339 167 I HA 0.388 4.558 4.170 0.001 0.000 0.290 167 I C -0.445 175.653 176.117 -0.031 0.000 0.994 167 I CA -0.390 60.862 61.300 -0.080 0.000 1.191 167 I CB 1.450 39.404 38.000 -0.076 0.000 1.343 167 I HN 0.505 nan 8.210 nan 0.000 0.458 168 I N 6.476 127.039 120.570 -0.012 0.000 2.330 168 I HA 0.241 4.412 4.170 0.001 0.000 0.289 168 I C -0.060 176.059 176.117 0.004 0.000 1.001 168 I CA -0.238 61.063 61.300 0.001 0.000 1.193 168 I CB 1.063 39.074 38.000 0.020 0.000 1.345 168 I HN 0.627 nan 8.210 nan 0.000 0.461 169 N N 6.340 125.034 118.700 -0.010 0.000 2.626 169 N HA 0.256 4.996 4.740 0.001 0.000 0.249 169 N C -1.136 174.347 175.510 -0.045 0.000 1.021 169 N CA -0.580 52.463 53.050 -0.011 0.000 0.886 169 N CB 0.683 39.165 38.487 -0.008 0.000 1.149 169 N HN 0.516 nan 8.380 nan 0.000 0.517 170 N N 2.433 121.099 118.700 -0.057 0.000 2.422 170 N HA 0.208 4.949 4.740 0.001 0.000 0.266 170 N C 0.661 176.074 175.510 -0.161 0.000 1.007 170 N CA -0.307 52.624 53.050 -0.198 0.000 0.941 170 N CB 2.247 40.559 38.487 -0.292 0.000 1.115 170 N HN 0.242 nan 8.380 nan 0.000 0.492 171 V N 1.095 120.891 119.914 -0.198 0.000 3.250 171 V HA 0.175 4.296 4.120 0.001 0.000 0.240 171 V C 0.152 176.274 176.094 0.046 0.000 1.275 171 V CA 0.333 62.636 62.300 0.005 0.000 1.206 171 V CB 0.157 31.987 31.823 0.011 0.000 0.976 171 V HN 0.556 nan 8.190 nan 0.000 0.467 172 N N 1.478 120.088 118.700 -0.150 0.000 2.589 172 N HA 0.442 5.182 4.740 0.001 0.000 0.232 172 N C -1.229 174.175 175.510 -0.176 0.000 1.015 172 N CA -0.023 53.000 53.050 -0.045 0.000 0.931 172 N CB 1.040 39.505 38.487 -0.036 0.000 1.150 172 N HN 0.195 nan 8.380 nan 0.000 0.512 173 F N 0.274 120.247 119.950 0.038 0.000 2.370 173 F HA 0.173 4.700 4.527 0.001 0.000 0.319 173 F C 2.152 177.954 175.800 0.003 0.000 1.129 173 F CA -1.237 56.781 58.000 0.031 0.000 1.109 173 F CB 0.392 39.425 39.000 0.055 0.000 1.262 173 F HN 0.441 nan 8.300 nan 0.000 0.534 174 C N -0.392 119.000 119.300 0.152 0.000 2.446 174 C HA 0.082 4.543 4.460 0.001 0.000 0.277 174 C C 2.356 177.380 174.990 0.057 0.000 1.275 174 C CA 0.872 59.933 59.018 0.071 0.000 1.727 174 C CB -1.592 26.172 27.740 0.041 0.000 2.010 174 C HN 0.920 nan 8.230 nan 0.000 0.486 175 G N 0.722 109.449 108.800 -0.123 0.000 2.848 175 G HA2 0.286 4.247 3.960 0.001 0.000 0.208 175 G HA3 0.286 4.247 3.960 0.001 0.000 0.208 175 G C 0.485 175.248 174.900 -0.228 0.000 1.152 175 G CA -0.192 44.820 45.100 -0.147 0.000 0.789 175 G HN 0.624 nan 8.290 nan 0.000 0.531 176 L N 1.229 122.279 121.223 -0.288 0.000 2.331 176 L HA 0.344 4.685 4.340 0.001 0.000 0.278 176 L C 0.731 177.422 176.870 -0.298 0.000 1.106 176 L CA -0.651 53.874 54.840 -0.526 0.000 0.824 176 L CB 0.916 42.536 42.059 -0.731 0.000 1.142 176 L HN 0.052 nan 8.230 nan 0.000 0.443 177 R N 1.267 121.591 120.500 -0.292 0.000 2.641 177 R HA 0.229 4.569 4.340 0.001 0.000 0.269 177 R C -0.161 176.240 176.300 0.169 0.000 1.074 177 R CA -0.562 55.519 56.100 -0.031 0.000 1.133 177 R CB 0.337 30.615 30.300 -0.037 0.000 1.029 177 R HN 0.494 nan 8.270 nan 0.000 0.488 178 T N 3.093 117.746 114.554 0.165 0.000 2.817 178 T HA 0.042 4.392 4.350 0.001 0.000 0.295 178 T C 0.604 175.404 174.700 0.166 0.000 0.958 178 T CA 0.027 62.258 62.100 0.219 0.000 1.157 178 T CB 0.192 69.140 68.868 0.133 0.000 0.898 178 T HN 0.284 nan 8.240 nan 0.000 0.536 179 R N 3.123 123.735 120.500 0.187 0.000 4.154 179 R HA 0.071 4.411 4.340 0.001 0.000 0.186 179 R C 0.411 176.746 176.300 0.059 0.000 1.750 179 R CA -0.205 55.934 56.100 0.066 0.000 1.431 179 R CB -0.590 29.711 30.300 0.002 0.000 1.383 179 R HN 0.505 nan 8.270 nan 0.000 0.788 180 T N 0.810 115.400 114.554 0.060 0.000 2.871 180 T HA 0.117 4.467 4.350 0.001 0.000 0.296 180 T C 1.403 176.130 174.700 0.045 0.000 0.998 180 T CA 1.565 63.695 62.100 0.050 0.000 1.162 180 T CB 0.832 69.730 68.868 0.049 0.000 0.947 180 T HN 0.854 nan 8.240 nan 0.000 0.536 181 G N 2.757 111.582 108.800 0.042 0.000 2.218 181 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 181 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 181 G C 1.331 176.255 174.900 0.040 0.000 0.994 181 G CA 0.317 45.443 45.100 0.043 0.000 0.637 181 G HN 0.680 nan 8.290 nan 0.000 0.505 182 S N 0.991 116.712 115.700 0.035 0.000 2.419 182 S HA -0.101 4.369 4.470 0.001 0.000 0.233 182 S C 2.053 176.669 174.600 0.026 0.000 1.016 182 S CA 1.594 59.813 58.200 0.032 0.000 0.974 182 S CB -0.262 62.955 63.200 0.028 0.000 0.786 182 S HN 0.574 nan 8.310 nan 0.000 0.492 183 N N 2.279 120.992 118.700 0.022 0.000 2.166 183 N HA -0.040 4.700 4.740 0.001 0.000 0.186 183 N C 1.757 177.276 175.510 0.015 0.000 1.019 183 N CA 1.221 54.280 53.050 0.015 0.000 0.856 183 N CB -0.616 37.879 38.487 0.014 0.000 0.993 183 N HN 0.689 nan 8.380 nan 0.000 0.426 184 I N -1.226 119.356 120.570 0.020 0.000 2.315 184 I HA -0.127 4.044 4.170 0.001 0.000 0.248 184 I C 1.001 177.125 176.117 0.012 0.000 1.117 184 I CA 1.574 62.884 61.300 0.017 0.000 1.404 184 I CB -0.151 37.863 38.000 0.024 0.000 1.071 184 I HN -0.192 nan 8.210 nan 0.000 0.419 185 D N 0.999 121.411 120.400 0.020 0.000 2.084 185 D HA -0.193 4.448 4.640 0.001 0.000 0.196 185 D C 2.332 178.634 176.300 0.004 0.000 0.985 185 D CA 1.702 55.710 54.000 0.013 0.000 0.826 185 D CB -0.771 40.051 40.800 0.035 0.000 0.978 185 D HN 0.535 nan 8.370 nan 0.000 0.456 186 C N 1.116 120.423 119.300 0.011 0.000 2.376 186 C HA -0.216 4.245 4.460 0.001 0.000 0.275 186 C C 2.570 177.562 174.990 0.005 0.000 1.200 186 C CA 1.292 60.315 59.018 0.007 0.000 1.756 186 C CB -0.774 26.970 27.740 0.006 0.000 2.050 186 C HN 0.189 nan 8.230 nan 0.000 0.460 187 E N 0.524 120.726 120.200 0.003 0.000 2.072 187 E HA -0.112 4.238 4.350 0.001 0.000 0.191 187 E C 2.264 178.861 176.600 -0.006 0.000 0.985 187 E CA 1.171 57.572 56.400 0.002 0.000 0.801 187 E CB -0.265 29.437 29.700 0.002 0.000 0.750 187 E HN 0.641 nan 8.360 nan 0.000 0.452 188 K N -0.004 120.385 120.400 -0.018 0.000 2.044 188 K HA -0.151 4.169 4.320 0.001 0.000 0.210 188 K C 2.160 178.723 176.600 -0.061 0.000 1.049 188 K CA 1.375 57.636 56.287 -0.044 0.000 0.927 188 K CB -0.314 32.151 32.500 -0.058 0.000 0.713 188 K HN 0.142 nan 8.250 nan 0.000 0.443 189 L N 0.415 121.615 121.223 -0.039 0.000 2.056 189 L HA -0.157 4.184 4.340 0.001 0.000 0.207 189 L C 2.760 179.708 176.870 0.130 0.000 1.078 189 L CA 1.019 55.873 54.840 0.024 0.000 0.749 189 L CB -0.473 41.631 42.059 0.075 0.000 0.901 189 L HN 0.231 nan 8.230 nan 0.000 0.433 190 R N 0.611 121.154 120.500 0.071 0.000 2.094 190 R HA -0.260 4.081 4.340 0.001 0.000 0.239 190 R C 2.484 178.827 176.300 0.072 0.000 1.137 190 R CA 2.065 58.210 56.100 0.075 0.000 0.943 190 R CB -0.173 30.149 30.300 0.036 0.000 0.850 190 R HN 0.107 nan 8.270 nan 0.000 0.433 191 R N 0.697 121.212 120.500 0.024 0.000 2.080 191 R HA -0.157 4.183 4.340 0.001 0.000 0.236 191 R C 2.328 178.618 176.300 -0.017 0.000 1.137 191 R CA 2.076 58.178 56.100 0.005 0.000 0.943 191 R CB -0.639 29.652 30.300 -0.016 0.000 0.846 191 R HN 0.112 nan 8.270 nan 0.000 0.431 192 R N -0.319 120.129 120.500 -0.085 0.000 2.094 192 R HA -0.111 4.229 4.340 0.001 0.000 0.239 192 R C 2.075 178.206 176.300 -0.282 0.000 1.137 192 R CA 2.207 58.172 56.100 -0.224 0.000 0.943 192 R CB -1.042 29.012 30.300 -0.408 0.000 0.850 192 R HN 0.362 nan 8.270 nan 0.000 0.433 193 F N -0.031 119.858 119.950 -0.101 0.000 2.407 193 F HA -0.019 4.509 4.527 0.001 0.000 0.299 193 F C 2.390 178.265 175.800 0.125 0.000 1.097 193 F CA 1.132 59.093 58.000 -0.065 0.000 1.422 193 F CB -0.035 38.835 39.000 -0.216 0.000 1.067 193 F HN 0.019 nan 8.300 nan 0.000 0.539 194 S N -0.876 114.943 115.700 0.197 0.000 2.371 194 S HA -0.193 4.277 4.470 0.001 0.000 0.224 194 S C 2.266 176.948 174.600 0.137 0.000 1.029 194 S CA 1.225 59.522 58.200 0.162 0.000 0.978 194 S CB -0.562 62.691 63.200 0.088 0.000 0.833 194 S HN 0.390 nan 8.310 nan 0.000 0.466 195 S N 1.455 117.206 115.700 0.084 0.000 2.383 195 S HA -0.005 4.466 4.470 0.001 0.000 0.229 195 S C 1.287 176.009 174.600 0.203 0.000 1.030 195 S CA 0.884 59.134 58.200 0.084 0.000 1.002 195 S CB -0.417 62.789 63.200 0.010 0.000 0.829 195 S HN 0.473 nan 8.310 nan 0.000 0.467 196 L N 1.326 122.666 121.223 0.194 0.000 2.715 196 L HA 0.308 4.649 4.340 0.001 0.000 0.238 196 L C 0.175 177.305 176.870 0.433 0.000 1.212 196 L CA 0.151 55.151 54.840 0.265 0.000 1.017 196 L CB -0.945 41.165 42.059 0.086 0.000 1.269 196 L HN 0.505 nan 8.230 nan 0.000 0.452 197 H N -2.588 116.560 119.070 0.129 0.000 2.862 197 H HA -0.177 4.380 4.556 0.001 0.000 0.290 197 H C -0.189 175.102 175.328 -0.061 0.000 1.211 197 H CA 0.014 56.071 56.048 0.015 0.000 1.140 197 H CB -1.714 28.007 29.762 -0.069 0.000 1.341 197 H HN 0.250 nan 8.280 nan 0.000 0.392 198 F N 0.397 120.459 119.950 0.187 0.000 2.440 198 F HA 0.380 4.908 4.527 0.001 0.000 0.328 198 F C 1.039 176.891 175.800 0.087 0.000 1.070 198 F CA -0.874 57.209 58.000 0.139 0.000 1.011 198 F CB 0.971 40.084 39.000 0.188 0.000 1.226 198 F HN -0.083 nan 8.300 nan 0.000 0.491 199 M N 3.124 122.869 119.600 0.243 0.000 2.261 199 M HA 0.280 4.760 4.480 0.001 0.000 0.349 199 M C -1.061 175.365 176.300 0.210 0.000 1.305 199 M CA -0.426 54.975 55.300 0.169 0.000 1.240 199 M CB 0.387 33.053 32.600 0.111 0.000 1.394 199 M HN 0.151 nan 8.290 nan 0.000 0.438 200 V N 2.855 122.869 119.914 0.167 0.000 2.583 200 V HA 0.224 4.344 4.120 0.001 0.000 0.287 200 V C 0.160 176.302 176.094 0.080 0.000 1.051 200 V CA -0.289 62.077 62.300 0.110 0.000 1.010 200 V CB 1.252 33.135 31.823 0.100 0.000 0.988 200 V HN 0.776 nan 8.190 nan 0.000 0.478 201 E N 3.893 124.123 120.200 0.050 0.000 2.265 201 E HA 0.506 4.856 4.350 0.001 0.000 0.262 201 E C -1.832 174.773 176.600 0.008 0.000 0.889 201 E CA -0.513 55.909 56.400 0.036 0.000 0.789 201 E CB 2.061 31.788 29.700 0.045 0.000 1.221 201 E HN 0.445 nan 8.360 nan 0.000 0.414 202 V N 4.814 124.732 119.914 0.006 0.000 2.439 202 V HA 0.388 4.508 4.120 0.001 0.000 0.282 202 V C -0.226 175.865 176.094 -0.005 0.000 1.039 202 V CA -0.450 61.848 62.300 -0.004 0.000 0.913 202 V CB 1.474 33.296 31.823 -0.002 0.000 0.983 202 V HN 0.609 nan 8.190 nan 0.000 0.460 203 K N 3.400 123.794 120.400 -0.009 0.000 2.502 203 K HA 0.603 4.924 4.320 0.001 0.000 0.254 203 K C 0.059 176.647 176.600 -0.020 0.000 0.947 203 K CA -0.393 55.887 56.287 -0.012 0.000 0.834 203 K CB 2.249 34.744 32.500 -0.007 0.000 1.112 203 K HN 0.855 nan 8.250 nan 0.000 0.427 204 G N 1.249 110.032 108.800 -0.027 0.000 2.462 204 G HA2 0.224 4.184 3.960 0.001 0.000 0.319 204 G HA3 0.224 4.184 3.960 0.001 0.000 0.319 204 G C -0.656 174.205 174.900 -0.065 0.000 1.171 204 G CA -0.426 44.648 45.100 -0.044 0.000 0.920 204 G HN 0.697 nan 8.290 nan 0.000 0.499 205 D N -0.549 119.787 120.400 -0.106 0.000 3.163 205 D HA -0.158 4.483 4.640 0.001 0.000 0.207 205 D C -0.199 176.033 176.300 -0.114 0.000 1.209 205 D CA 1.118 55.024 54.000 -0.156 0.000 0.905 205 D CB -0.531 40.180 40.800 -0.147 0.000 0.832 205 D HN 0.203 nan 8.370 nan 0.000 0.387 206 L N 1.188 122.348 121.223 -0.104 0.000 2.365 206 L HA 0.352 4.692 4.340 0.001 0.000 0.273 206 L C 1.225 178.067 176.870 -0.047 0.000 1.000 206 L CA -0.950 53.855 54.840 -0.058 0.000 0.819 206 L CB 1.958 43.999 42.059 -0.029 0.000 1.284 206 L HN 0.146 nan 8.230 nan 0.000 0.418 207 T N -0.898 113.640 114.554 -0.028 0.000 2.856 207 T HA 0.221 4.572 4.350 0.001 0.000 0.306 207 T C 1.367 176.078 174.700 0.018 0.000 1.062 207 T CA -0.016 62.082 62.100 -0.003 0.000 1.083 207 T CB 1.432 70.300 68.868 0.000 0.000 0.984 207 T HN 0.684 nan 8.240 nan 0.000 0.542 208 A N 1.435 124.282 122.820 0.045 0.000 1.927 208 A HA -0.209 4.111 4.320 0.001 0.000 0.220 208 A C 2.351 179.951 177.584 0.026 0.000 1.185 208 A CA 2.305 54.372 52.037 0.050 0.000 0.639 208 A CB -1.016 18.024 19.000 0.066 0.000 0.820 208 A HN 0.993 nan 8.150 nan 0.000 0.451 209 K N -0.334 120.077 120.400 0.018 0.000 2.063 209 K HA -0.175 4.146 4.320 0.001 0.000 0.208 209 K C 2.048 178.650 176.600 0.003 0.000 1.048 209 K CA 1.814 58.106 56.287 0.008 0.000 0.928 209 K CB -0.171 32.331 32.500 0.004 0.000 0.713 209 K HN 0.495 nan 8.250 nan 0.000 0.442 210 K N 0.011 120.412 120.400 0.002 0.000 2.148 210 K HA -0.083 4.237 4.320 0.001 0.000 0.204 210 K C 2.179 178.782 176.600 0.005 0.000 1.050 210 K CA 1.409 57.695 56.287 -0.001 0.000 0.942 210 K CB -0.065 32.431 32.500 -0.007 0.000 0.724 210 K HN 0.195 nan 8.250 nan 0.000 0.446 211 M N 0.411 120.018 119.600 0.012 0.000 2.084 211 M HA -0.216 4.264 4.480 0.001 0.000 0.259 211 M C 2.247 178.563 176.300 0.026 0.000 1.072 211 M CA 1.644 56.959 55.300 0.024 0.000 1.107 211 M CB -0.506 32.114 32.600 0.034 0.000 1.299 211 M HN -0.075 nan 8.290 nan 0.000 0.413 212 V N 0.972 120.896 119.914 0.016 0.000 2.324 212 V HA -0.295 3.825 4.120 0.001 0.000 0.250 212 V C 2.325 178.413 176.094 -0.009 0.000 1.060 212 V CA 1.843 64.145 62.300 0.003 0.000 1.042 212 V CB -0.811 31.007 31.823 -0.008 0.000 0.650 212 V HN 0.453 nan 8.190 nan 0.000 0.450 213 L N -0.040 121.179 121.223 -0.007 0.000 1.989 213 L HA -0.204 4.137 4.340 0.001 0.000 0.211 213 L C 2.786 179.651 176.870 -0.009 0.000 1.071 213 L CA 1.807 56.639 54.840 -0.013 0.000 0.749 213 L CB -0.918 41.135 42.059 -0.011 0.000 0.890 213 L HN 0.363 nan 8.230 nan 0.000 0.431 214 A N 0.079 122.902 122.820 0.006 0.000 1.892 214 A HA -0.207 4.114 4.320 0.001 0.000 0.218 214 A C 2.256 179.863 177.584 0.038 0.000 1.188 214 A CA 1.732 53.779 52.037 0.017 0.000 0.631 214 A CB -0.836 18.179 19.000 0.025 0.000 0.822 214 A HN 0.383 nan 8.150 nan 0.000 0.447 215 L N -0.886 120.368 121.223 0.052 0.000 2.093 215 L HA -0.152 4.188 4.340 0.001 0.000 0.208 215 L C 2.576 179.401 176.870 -0.075 0.000 1.085 215 L CA 0.912 55.803 54.840 0.085 0.000 0.755 215 L CB -0.482 41.647 42.059 0.118 0.000 0.904 215 L HN 0.375 nan 8.230 nan 0.000 0.435 216 L N -0.404 120.765 121.223 -0.091 0.000 2.083 216 L HA -0.233 4.108 4.340 0.001 0.000 0.209 216 L C 2.662 179.479 176.870 -0.088 0.000 1.083 216 L CA 1.308 56.071 54.840 -0.128 0.000 0.752 216 L CB -0.366 41.643 42.059 -0.083 0.000 0.899 216 L HN 0.364 nan 8.230 nan 0.000 0.433 217 E N 0.147 120.321 120.200 -0.043 0.000 2.072 217 E HA -0.257 4.094 4.350 0.001 0.000 0.191 217 E C 2.210 178.804 176.600 -0.010 0.000 0.985 217 E CA 0.939 57.322 56.400 -0.029 0.000 0.801 217 E CB 0.031 29.716 29.700 -0.024 0.000 0.750 217 E HN 0.247 nan 8.360 nan 0.000 0.452 218 L N 1.161 122.406 121.223 0.036 0.000 2.013 218 L HA -0.170 4.171 4.340 0.001 0.000 0.212 218 L C 2.238 179.280 176.870 0.286 0.000 1.073 218 L CA 2.442 57.366 54.840 0.140 0.000 0.753 218 L CB -0.895 41.332 42.059 0.281 0.000 0.890 218 L HN 0.146 nan 8.230 nan 0.000 0.432 219 A N -0.909 121.998 122.820 0.143 0.000 1.968 219 A HA -0.178 4.143 4.320 0.001 0.000 0.217 219 A C 2.482 180.139 177.584 0.122 0.000 1.169 219 A CA 1.270 53.384 52.037 0.128 0.000 0.638 219 A CB -0.628 18.148 19.000 -0.373 0.000 0.812 219 A HN 0.485 nan 8.150 nan 0.000 0.446 220 R N -0.132 120.381 120.500 0.022 0.000 2.285 220 R HA -0.045 4.296 4.340 0.001 0.000 0.213 220 R C 0.475 176.768 176.300 -0.012 0.000 1.068 220 R CA 0.428 56.527 56.100 -0.002 0.000 1.004 220 R CB -0.087 30.196 30.300 -0.028 0.000 0.873 220 R HN 0.689 nan 8.270 nan 0.000 0.467 221 Q N -0.017 119.763 119.800 -0.035 0.000 2.316 221 Q HA 0.051 4.391 4.340 0.001 0.000 0.215 221 Q C -0.584 175.274 176.000 -0.236 0.000 1.020 221 Q CA -0.421 55.275 55.803 -0.177 0.000 0.970 221 Q CB 0.729 29.270 28.738 -0.329 0.000 1.187 221 Q HN 0.041 nan 8.270 nan 0.000 0.546 225 G N 1.252 110.126 108.800 0.123 0.000 2.469 225 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 225 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 225 G C 1.408 176.346 174.900 0.063 0.000 1.150 225 G CA 1.055 46.206 45.100 0.085 0.000 0.763 225 G HN 0.377 nan 8.290 nan 0.000 0.561 226 A N -0.446 122.403 122.820 0.048 0.000 2.411 226 A HA 0.663 4.984 4.320 0.001 0.000 0.251 226 A C 0.456 178.050 177.584 0.016 0.000 1.317 226 A CA -0.218 51.834 52.037 0.026 0.000 0.904 226 A CB -0.124 18.884 19.000 0.013 0.000 0.993 226 A HN 0.284 nan 8.150 nan 0.000 0.504 227 L N -1.450 119.798 121.223 0.042 0.000 2.323 227 L HA 0.470 4.811 4.340 0.001 0.000 0.265 227 L C -0.050 176.834 176.870 0.023 0.000 1.012 227 L CA -0.804 54.049 54.840 0.021 0.000 0.820 227 L CB 1.734 43.833 42.059 0.066 0.000 1.334 227 L HN 0.068 nan 8.230 nan 0.000 0.427 228 D N -0.491 119.898 120.400 -0.018 0.000 2.449 228 D HA 0.158 4.798 4.640 0.001 0.000 0.210 228 D C -0.267 176.015 176.300 -0.030 0.000 1.094 228 D CA 0.462 54.450 54.000 -0.021 0.000 0.846 228 D CB 1.100 41.881 40.800 -0.033 0.000 1.003 228 D HN 0.341 nan 8.370 nan 0.000 0.504 229 C N -0.301 119.000 119.300 0.002 0.000 3.311 229 C HA 0.668 5.129 4.460 0.001 0.000 0.325 229 C C -1.638 173.455 174.990 0.172 0.000 1.352 229 C CA -0.685 58.379 59.018 0.077 0.000 1.308 229 C CB 1.348 29.210 27.740 0.204 0.000 1.619 229 C HN 0.299 nan 8.230 nan 0.000 0.469 230 C N 3.442 122.796 119.300 0.090 0.000 2.551 230 C HA 0.801 5.262 4.460 0.001 0.000 0.332 230 C C -1.044 173.820 174.990 -0.209 0.000 1.139 230 C CA -0.157 58.839 59.018 -0.037 0.000 1.328 230 C CB 0.447 28.009 27.740 -0.298 0.000 1.903 230 C HN 0.812 nan 8.230 nan 0.000 0.459 231 V N 6.104 125.857 119.914 -0.269 0.000 2.555 231 V HA 0.683 4.804 4.120 0.001 0.000 0.302 231 V C -0.393 175.393 176.094 -0.513 0.000 1.038 231 V CA -0.424 61.601 62.300 -0.459 0.000 0.887 231 V CB 1.886 33.236 31.823 -0.789 0.000 0.991 231 V HN 0.689 nan 8.190 nan 0.000 0.434 232 V N 5.217 124.815 119.914 -0.527 0.000 2.483 232 V HA 0.531 4.652 4.120 0.001 0.000 0.297 232 V C -0.513 175.487 176.094 -0.156 0.000 1.027 232 V CA -0.484 61.587 62.300 -0.381 0.000 0.855 232 V CB 2.142 33.689 31.823 -0.459 0.000 0.995 232 V HN 0.615 nan 8.190 nan 0.000 0.424 233 V N 6.416 126.247 119.914 -0.138 0.000 2.555 233 V HA 0.597 4.718 4.120 0.001 0.000 0.302 233 V C -0.403 175.706 176.094 0.025 0.000 1.038 233 V CA -0.496 61.788 62.300 -0.026 0.000 0.887 233 V CB 2.074 33.814 31.823 -0.139 0.000 0.991 233 V HN 0.692 nan 8.190 nan 0.000 0.434 234 I N 5.544 126.166 120.570 0.087 0.000 2.468 234 I HA 0.441 4.612 4.170 0.001 0.000 0.285 234 I C -1.040 175.131 176.117 0.090 0.000 1.039 234 I CA -0.367 60.979 61.300 0.078 0.000 1.074 234 I CB 1.875 39.926 38.000 0.085 0.000 1.228 234 I HN 0.349 nan 8.210 nan 0.000 0.436 235 L N 5.927 127.192 121.223 0.071 0.000 2.298 235 L HA 0.730 5.071 4.340 0.001 0.000 0.284 235 L C 0.021 176.934 176.870 0.071 0.000 1.013 235 L CA -0.148 54.735 54.840 0.071 0.000 0.824 235 L CB 1.512 43.604 42.059 0.055 0.000 1.221 235 L HN 0.673 nan 8.230 nan 0.000 0.418 236 S N 0.551 116.294 115.700 0.071 0.000 2.655 236 S HA 0.327 4.798 4.470 0.001 0.000 0.263 236 S C -1.282 173.342 174.600 0.041 0.000 1.091 236 S CA -0.793 57.487 58.200 0.134 0.000 0.865 236 S CB 0.846 64.184 63.200 0.229 0.000 1.146 236 S HN 0.614 nan 8.310 nan 0.000 0.482 237 H N 0.109 119.302 119.070 0.205 0.000 2.603 237 H HA 0.643 5.200 4.556 0.001 0.000 0.370 237 H C 0.719 176.130 175.328 0.138 0.000 1.225 237 H CA 0.836 56.923 56.048 0.066 0.000 1.410 237 H CB 0.964 30.659 29.762 -0.112 0.000 1.495 237 H HN 0.933 nan 8.280 nan 0.000 0.602 238 G N -1.444 107.473 108.800 0.195 0.000 2.606 238 G HA2 0.413 4.373 3.960 0.001 0.000 0.300 238 G HA3 0.413 4.373 3.960 0.001 0.000 0.300 238 G C -0.942 173.896 174.900 -0.105 0.000 1.360 238 G CA -0.088 44.957 45.100 -0.092 0.000 0.783 238 G HN 0.885 nan 8.290 nan 0.000 0.484 239 C N -2.079 117.096 119.300 -0.207 0.000 3.279 239 C HA 0.434 4.894 4.460 0.001 0.000 0.339 239 C C -1.999 172.892 174.990 -0.165 0.000 2.281 239 C CA -0.698 58.236 59.018 -0.140 0.000 1.256 239 C CB -0.583 27.111 27.740 -0.076 0.000 2.227 239 C HN 0.837 nan 8.230 nan 0.000 0.586 240 P HA 0.179 nan 4.420 nan 0.000 0.285 240 P C 0.821 177.946 177.300 -0.292 0.000 1.494 240 P CA 2.496 65.352 63.100 -0.406 0.000 1.113 240 P CB 0.038 31.393 31.700 -0.574 0.000 0.703 241 G N -0.909 107.742 108.800 -0.248 0.000 2.860 241 G HA2 0.343 4.303 3.960 0.001 0.000 0.553 241 G HA3 0.343 4.303 3.960 0.001 0.000 0.553 241 G C -0.691 174.123 174.900 -0.143 0.000 1.439 241 G CA 0.154 45.146 45.100 -0.180 0.000 0.879 241 G HN 0.925 nan 8.290 nan 0.000 0.545 242 A N -1.300 121.423 122.820 -0.162 0.000 2.602 242 A HA 1.067 5.387 4.320 0.001 0.000 0.290 242 A C -0.145 177.298 177.584 -0.235 0.000 1.114 242 A CA 0.282 52.205 52.037 -0.190 0.000 0.683 242 A CB 1.710 20.570 19.000 -0.234 0.000 1.281 242 A HN 2.513 nan 8.150 nan 0.000 0.416 243 V N -1.892 117.891 119.914 -0.217 0.000 2.709 243 V HA 0.706 4.826 4.120 0.001 0.000 0.308 243 V C -1.125 174.881 176.094 -0.147 0.000 1.062 243 V CA -0.897 61.305 62.300 -0.164 0.000 0.901 243 V CB 0.964 32.775 31.823 -0.020 0.000 1.003 243 V HN 0.771 nan 8.190 nan 0.000 0.425 244 Y N 2.343 122.721 120.300 0.130 0.000 2.335 244 Y HA 0.625 5.175 4.550 0.001 0.000 0.331 244 Y C 1.418 177.447 175.900 0.216 0.000 1.094 244 Y CA 0.501 58.707 58.100 0.177 0.000 1.253 244 Y CB 1.514 40.110 38.460 0.228 0.000 1.203 244 Y HN 1.010 nan 8.280 nan 0.000 0.508 245 G N 0.725 109.716 108.800 0.319 0.000 2.599 245 G HA2 0.071 4.032 3.960 0.001 0.000 0.264 245 G HA3 0.071 4.032 3.960 0.001 0.000 0.264 245 G C 0.944 175.942 174.900 0.164 0.000 1.200 245 G CA -0.348 44.855 45.100 0.171 0.000 0.896 245 G HN 0.676 nan 8.290 nan 0.000 0.536 246 T N -0.303 114.226 114.554 -0.042 0.000 2.849 246 T HA -0.173 4.177 4.350 0.001 0.000 0.270 246 T C 1.868 176.570 174.700 0.004 0.000 1.066 246 T CA 2.086 64.062 62.100 -0.207 0.000 1.130 246 T CB -0.399 68.312 68.868 -0.263 0.000 0.864 246 T HN 0.671 nan 8.240 nan 0.000 0.481 247 D N -0.047 120.378 120.400 0.041 0.000 2.378 247 D HA 0.273 4.913 4.640 0.001 0.000 0.227 247 D C 1.152 177.500 176.300 0.080 0.000 1.012 247 D CA 0.744 54.775 54.000 0.051 0.000 0.905 247 D CB -0.896 39.925 40.800 0.035 0.000 0.895 247 D HN 0.609 nan 8.370 nan 0.000 0.532 255 P HA 0.522 nan 4.420 nan 0.000 0.284 255 P C -1.411 175.883 177.300 -0.011 0.000 1.258 255 P CA -0.132 62.988 63.100 0.033 0.000 0.824 255 P CB 1.497 33.155 31.700 -0.071 0.000 1.038 256 V N 1.534 121.413 119.914 -0.058 0.000 2.525 256 V HA 0.259 4.379 4.120 0.001 0.000 0.299 256 V C 0.599 176.647 176.094 -0.076 0.000 1.034 256 V CA -0.659 61.617 62.300 -0.040 0.000 0.863 256 V CB 1.487 33.306 31.823 -0.007 0.000 0.999 256 V HN 0.737 nan 8.190 nan 0.000 0.423 257 S N 3.869 119.524 115.700 -0.075 0.000 2.565 257 S HA 0.302 4.772 4.470 0.001 0.000 0.276 257 S C 1.092 175.639 174.600 -0.088 0.000 1.326 257 S CA -0.426 57.717 58.200 -0.094 0.000 1.045 257 S CB 1.611 64.755 63.200 -0.092 0.000 0.918 257 S HN 0.432 nan 8.310 nan 0.000 0.505 258 V N 3.061 122.914 119.914 -0.101 0.000 2.392 258 V HA -0.171 3.949 4.120 0.001 0.000 0.249 258 V C 2.724 178.716 176.094 -0.170 0.000 1.059 258 V CA 2.382 64.610 62.300 -0.119 0.000 1.051 258 V CB -1.205 30.556 31.823 -0.103 0.000 0.658 258 V HN 1.064 nan 8.190 nan 0.000 0.455 259 E N 0.171 120.277 120.200 -0.157 0.000 2.153 259 E HA -0.277 4.074 4.350 0.001 0.000 0.194 259 E C 2.277 178.797 176.600 -0.134 0.000 0.988 259 E CA 1.450 57.752 56.400 -0.164 0.000 0.811 259 E CB -0.054 29.561 29.700 -0.141 0.000 0.746 259 E HN 0.616 nan 8.360 nan 0.000 0.466 260 K N 0.399 120.739 120.400 -0.100 0.000 2.062 260 K HA -0.090 4.231 4.320 0.001 0.000 0.205 260 K C 2.097 178.667 176.600 -0.051 0.000 1.051 260 K CA 1.095 57.339 56.287 -0.071 0.000 0.941 260 K CB -0.061 32.406 32.500 -0.055 0.000 0.719 260 K HN 0.132 nan 8.250 nan 0.000 0.440 261 I N 0.878 121.428 120.570 -0.033 0.000 2.163 261 I HA -0.284 3.887 4.170 0.001 0.000 0.243 261 I C 2.235 178.426 176.117 0.123 0.000 1.085 261 I CA 1.008 62.349 61.300 0.068 0.000 1.347 261 I CB -0.198 37.855 38.000 0.088 0.000 1.044 261 I HN 0.014 nan 8.210 nan 0.000 0.408 262 V N 1.033 120.832 119.914 -0.191 0.000 2.343 262 V HA -0.284 3.837 4.120 0.001 0.000 0.247 262 V C 2.284 178.374 176.094 -0.006 0.000 1.051 262 V CA 2.011 64.069 62.300 -0.404 0.000 1.036 262 V CB -0.803 30.645 31.823 -0.625 0.000 0.654 262 V HN 0.507 nan 8.190 nan 0.000 0.451 263 N N 0.187 118.855 118.700 -0.054 0.000 2.381 263 N HA -0.081 4.660 4.740 0.001 0.000 0.182 263 N C 1.662 177.160 175.510 -0.019 0.000 1.025 263 N CA 1.073 54.104 53.050 -0.032 0.000 0.888 263 N CB -0.181 38.265 38.487 -0.068 0.000 0.965 263 N HN 0.489 nan 8.380 nan 0.000 0.438 264 I N -0.289 120.251 120.570 -0.050 0.000 2.530 264 I HA -0.236 3.935 4.170 0.001 0.000 0.257 264 I C 0.369 176.254 176.117 -0.386 0.000 1.179 264 I CA 0.932 62.077 61.300 -0.258 0.000 1.440 264 I CB -0.218 37.527 38.000 -0.426 0.000 1.087 264 I HN 0.007 nan 8.210 nan 0.000 0.440 265 F N 0.831 120.826 119.950 0.075 0.000 2.819 265 F HA 0.148 4.676 4.527 0.001 0.000 0.294 265 F C 0.956 176.791 175.800 0.057 0.000 1.166 265 F CA -1.073 56.983 58.000 0.093 0.000 1.374 265 F CB -0.908 38.206 39.000 0.190 0.000 0.956 265 F HN 0.133 nan 8.300 nan 0.000 0.509 266 N N -0.409 118.363 118.700 0.119 0.000 2.326 266 N HA 0.157 4.897 4.740 0.001 0.000 0.239 266 N C 1.584 177.136 175.510 0.070 0.000 1.301 266 N CA 0.286 53.377 53.050 0.068 0.000 0.909 266 N CB 0.349 38.843 38.487 0.013 0.000 1.156 266 N HN 0.080 nan 8.380 nan 0.000 0.462 267 G N -1.171 107.661 108.800 0.053 0.000 2.432 267 G HA2 -0.238 3.722 3.960 0.001 0.000 0.219 267 G HA3 -0.238 3.722 3.960 0.001 0.000 0.219 267 G C 1.048 175.974 174.900 0.044 0.000 1.135 267 G CA 1.198 46.331 45.100 0.054 0.000 0.767 267 G HN 0.665 nan 8.290 nan 0.000 0.550 268 T N 0.275 114.845 114.554 0.027 0.000 2.809 268 T HA -0.060 4.290 4.350 0.001 0.000 0.260 268 T C 2.612 177.321 174.700 0.015 0.000 1.039 268 T CA 1.367 63.478 62.100 0.018 0.000 1.141 268 T CB -0.309 68.563 68.868 0.006 0.000 0.869 268 T HN 0.285 nan 8.240 nan 0.000 0.437 269 S N -0.415 115.289 115.700 0.006 0.000 2.383 269 S HA -0.063 4.408 4.470 0.001 0.000 0.227 269 S C 1.174 175.781 174.600 0.011 0.000 1.026 269 S CA 0.702 58.895 58.200 -0.012 0.000 0.981 269 S CB -0.391 62.779 63.200 -0.051 0.000 0.818 269 S HN 0.596 nan 8.310 nan 0.000 0.472 270 C N 3.075 122.406 119.300 0.052 0.000 3.445 270 C HA 0.522 4.983 4.460 0.001 0.000 0.213 270 C C -1.589 173.473 174.990 0.120 0.000 1.319 270 C CA -1.734 57.349 59.018 0.108 0.000 1.402 270 C CB 0.793 28.634 27.740 0.168 0.000 1.819 270 C HN 0.417 nan 8.230 nan 0.000 0.491 271 P HA -0.126 nan 4.420 nan 0.000 0.221 271 P C 1.534 178.896 177.300 0.102 0.000 1.145 271 P CA 1.242 64.392 63.100 0.083 0.000 0.795 271 P CB 0.220 31.958 31.700 0.062 0.000 0.775 272 S N -0.909 114.876 115.700 0.141 0.000 2.469 272 S HA -0.030 4.440 4.470 0.001 0.000 0.238 272 S C 1.565 176.269 174.600 0.173 0.000 0.998 272 S CA 0.622 58.926 58.200 0.174 0.000 0.957 272 S CB -0.675 62.675 63.200 0.249 0.000 0.764 272 S HN 0.129 nan 8.310 nan 0.000 0.514 273 L N 0.870 122.175 121.223 0.136 0.000 2.857 273 L HA 0.361 4.701 4.340 0.001 0.000 0.249 273 L C 1.096 178.003 176.870 0.063 0.000 1.172 273 L CA -0.402 54.480 54.840 0.069 0.000 0.980 273 L CB -0.013 42.048 42.059 0.003 0.000 1.299 273 L HN 0.213 nan 8.230 nan 0.000 0.535 274 G N -0.456 108.390 108.800 0.077 0.000 2.305 274 G HA2 0.296 4.257 3.960 0.001 0.000 0.243 274 G HA3 0.296 4.257 3.960 0.001 0.000 0.243 274 G C 1.186 176.126 174.900 0.067 0.000 1.288 274 G CA 0.540 45.683 45.100 0.071 0.000 0.901 274 G HN 0.441 nan 8.290 nan 0.000 0.516 275 G N 1.561 110.407 108.800 0.075 0.000 2.257 275 G HA2 -0.299 3.661 3.960 0.001 0.000 0.267 275 G HA3 -0.299 3.661 3.960 0.001 0.000 0.267 275 G C 0.611 175.556 174.900 0.076 0.000 0.984 275 G CA 1.011 46.168 45.100 0.096 0.000 0.626 275 G HN 0.855 nan 8.290 nan 0.000 0.540 276 K N 1.814 122.221 120.400 0.011 0.000 2.118 276 K HA 0.483 4.804 4.320 0.001 0.000 0.267 276 K C -2.472 174.009 176.600 -0.197 0.000 0.991 276 K CA -1.834 54.397 56.287 -0.093 0.000 0.916 276 K CB 1.697 34.169 32.500 -0.047 0.000 1.041 276 K HN 0.078 nan 8.250 nan 0.000 0.455 277 P HA 0.073 nan 4.420 nan 0.000 0.276 277 P C -1.293 175.913 177.300 -0.155 0.000 1.243 277 P CA -0.121 62.751 63.100 -0.380 0.000 0.768 277 P CB 0.553 31.838 31.700 -0.691 0.000 0.856 278 K N 3.834 124.201 120.400 -0.055 0.000 2.316 278 K HA 0.463 4.783 4.320 0.001 0.000 0.267 278 K C -0.252 176.323 176.600 -0.042 0.000 1.025 278 K CA -0.543 55.680 56.287 -0.108 0.000 0.896 278 K CB 1.068 33.584 32.500 0.027 0.000 1.124 278 K HN 0.435 nan 8.250 nan 0.000 0.451 279 L N 4.031 125.105 121.223 -0.248 0.000 2.307 279 L HA 0.551 4.892 4.340 0.001 0.000 0.284 279 L C -0.830 175.785 176.870 -0.424 0.000 1.023 279 L CA -0.859 53.938 54.840 -0.071 0.000 0.810 279 L CB 0.536 42.719 42.059 0.207 0.000 1.231 279 L HN 0.423 nan 8.230 nan 0.000 0.423 280 F N 2.459 122.320 119.950 -0.148 0.000 2.499 280 F HA 0.489 5.017 4.527 0.001 0.000 0.333 280 F C -0.482 175.130 175.800 -0.313 0.000 1.138 280 F CA -0.549 57.353 58.000 -0.163 0.000 0.945 280 F CB 1.302 40.181 39.000 -0.201 0.000 1.181 280 F HN 0.123 nan 8.300 nan 0.000 0.435 281 F N 4.263 124.276 119.950 0.105 0.000 2.411 281 F HA 0.573 5.101 4.527 0.001 0.000 0.352 281 F C -0.007 175.856 175.800 0.106 0.000 1.123 281 F CA -0.896 57.200 58.000 0.159 0.000 1.044 281 F CB 1.229 40.358 39.000 0.215 0.000 1.135 281 F HN 0.230 nan 8.300 nan 0.000 0.461 282 I N 3.455 124.104 120.570 0.132 0.000 2.382 282 I HA 0.223 4.393 4.170 0.001 0.000 0.285 282 I C -0.639 175.498 176.117 0.034 0.000 1.007 282 I CA -0.827 60.510 61.300 0.061 0.000 1.142 282 I CB 1.675 39.638 38.000 -0.062 0.000 1.289 282 I HN 0.421 nan 8.210 nan 0.000 0.453 283 Q N 6.741 126.612 119.800 0.118 0.000 2.563 283 Q HA 0.721 5.062 4.340 0.001 0.000 0.232 283 Q C -1.294 174.736 176.000 0.051 0.000 1.106 283 Q CA -0.365 55.499 55.803 0.101 0.000 0.913 283 Q CB 1.002 29.893 28.738 0.255 0.000 1.175 283 Q HN 0.735 nan 8.270 nan 0.000 0.540 284 A N 1.474 124.300 122.820 0.010 0.000 2.612 284 A HA 0.561 4.881 4.320 0.001 0.000 0.293 284 A C -0.830 176.738 177.584 -0.025 0.000 1.075 284 A CA -0.765 51.273 52.037 0.002 0.000 0.680 284 A CB 0.771 19.785 19.000 0.023 0.000 1.279 284 A HN 0.569 nan 8.150 nan 0.000 0.411 285 C N 0.863 120.141 119.300 -0.036 0.000 2.596 285 C HA 0.406 4.867 4.460 0.001 0.000 0.414 285 C C 1.886 176.840 174.990 -0.059 0.000 1.396 285 C CA 1.050 60.024 59.018 -0.073 0.000 1.698 285 C CB -0.090 27.598 27.740 -0.087 0.000 2.572 285 C HN 1.068 nan 8.230 nan 0.000 0.604 286 G N 1.782 110.550 108.800 -0.054 0.000 2.880 286 G HA2 0.490 4.451 3.960 0.001 0.000 0.209 286 G HA3 0.490 4.451 3.960 0.001 0.000 0.209 286 G C 0.589 175.426 174.900 -0.105 0.000 1.157 286 G CA 0.762 45.812 45.100 -0.084 0.000 0.779 286 G HN 1.155 nan 8.290 nan 0.000 0.539 287 G N -1.038 107.710 108.800 -0.087 0.000 2.340 287 G HA2 0.359 4.319 3.960 0.001 0.000 0.299 287 G HA3 0.359 4.319 3.960 0.001 0.000 0.299 287 G C -0.152 174.682 174.900 -0.111 0.000 1.291 287 G CA -0.286 44.746 45.100 -0.113 0.000 0.841 287 G HN -0.126 nan 8.290 nan 0.000 0.500 288 E N -0.278 119.848 120.200 -0.123 0.000 2.216 288 E HA 0.029 4.379 4.350 0.001 0.000 0.192 288 E C 1.199 177.741 176.600 -0.096 0.000 0.973 288 E CA 0.206 56.538 56.400 -0.113 0.000 0.851 288 E CB 0.173 29.815 29.700 -0.096 0.000 0.804 288 E HN 0.510 nan 8.360 nan 0.000 0.477 289 Q N 1.788 121.519 119.800 -0.114 0.000 2.274 289 Q HA -0.002 4.338 4.340 0.001 0.000 0.280 289 Q C -0.632 175.500 176.000 0.220 0.000 1.047 289 Q CA 0.459 56.249 55.803 -0.023 0.000 0.907 289 Q CB 0.390 28.997 28.738 -0.219 0.000 1.171 289 Q HN -0.132 nan 8.270 nan 0.000 0.381 290 K N 3.643 124.155 120.400 0.185 0.000 2.263 290 K HA 0.100 4.421 4.320 0.001 0.000 0.282 290 K C -0.943 175.862 176.600 0.341 0.000 1.089 290 K CA -0.490 55.943 56.287 0.242 0.000 0.907 290 K CB 0.685 33.175 32.500 -0.018 0.000 1.148 290 K HN 0.494 nan 8.250 nan 0.000 0.470 291 D N 2.050 122.712 120.400 0.437 0.000 2.339 291 D HA -0.004 4.636 4.640 0.001 0.000 0.256 291 D C 0.770 177.152 176.300 0.136 0.000 1.214 291 D CA 0.121 54.238 54.000 0.196 0.000 0.877 291 D CB 0.569 41.169 40.800 -0.333 0.000 1.111 291 D HN 0.463 nan 8.370 nan 0.000 0.478 292 H N 3.379 122.549 119.070 0.165 0.000 2.482 292 H HA 0.178 4.734 4.556 0.001 0.000 0.286 292 H C 1.534 176.816 175.328 -0.076 0.000 1.017 292 H CA 0.896 56.928 56.048 -0.027 0.000 1.322 292 H CB 0.085 29.845 29.762 -0.003 0.000 1.426 292 H HN 0.675 nan 8.280 nan 0.000 0.546 293 G N 0.944 109.790 108.800 0.077 0.000 2.593 293 G HA2 -0.200 3.760 3.960 0.001 0.000 0.237 293 G HA3 -0.200 3.760 3.960 0.001 0.000 0.237 293 G C -0.559 174.381 174.900 0.066 0.000 1.312 293 G CA 0.015 45.075 45.100 -0.067 0.000 0.896 293 G HN 0.449 nan 8.290 nan 0.000 0.574 294 F N -1.872 118.065 119.950 -0.022 0.000 2.641 294 F HA 0.802 5.329 4.527 0.001 0.000 0.308 294 F C -0.509 175.272 175.800 -0.032 0.000 1.105 294 F CA -0.810 57.177 58.000 -0.023 0.000 0.964 294 F CB 1.567 40.556 39.000 -0.018 0.000 1.294 294 F HN 0.824 nan 8.300 nan 0.000 0.442 295 E N 1.872 122.165 120.200 0.156 0.000 2.373 295 E HA 0.555 4.905 4.350 0.001 0.000 0.267 295 E C -1.262 175.431 176.600 0.156 0.000 1.032 295 E CA -0.349 56.095 56.400 0.072 0.000 0.889 295 E CB 1.262 30.989 29.700 0.045 0.000 0.984 295 E HN 0.610 nan 8.360 nan 0.000 0.425 322 P HA 0.074 nan 4.420 nan 0.000 0.259 322 P C -0.542 176.723 177.300 -0.059 0.000 1.635 322 P CA 0.294 63.371 63.100 -0.038 0.000 1.199 322 P CB 0.431 32.107 31.700 -0.041 0.000 1.850 323 T N 3.051 117.569 114.554 -0.061 0.000 2.841 323 T HA 0.494 4.845 4.350 0.001 0.000 0.283 323 T C -2.686 171.928 174.700 -0.142 0.000 1.000 323 T CA -2.175 59.867 62.100 -0.098 0.000 0.977 323 T CB 0.851 69.691 68.868 -0.047 0.000 0.979 323 T HN 0.020 nan 8.240 nan 0.000 0.446 324 P HA 0.394 nan 4.420 nan 0.000 0.268 324 P C -1.261 175.938 177.300 -0.168 0.000 1.204 324 P CA -0.159 62.711 63.100 -0.382 0.000 0.768 324 P CB 0.582 31.657 31.700 -1.041 0.000 0.842 325 S N 1.991 117.682 115.700 -0.016 0.000 2.649 325 S HA 0.195 4.665 4.470 0.001 0.000 0.274 325 S C -0.891 173.797 174.600 0.146 0.000 1.176 325 S CA -0.525 57.734 58.200 0.098 0.000 0.988 325 S CB 0.725 63.973 63.200 0.080 0.000 1.071 325 S HN 0.614 nan 8.310 nan 0.000 0.478 326 D N 1.517 122.050 120.400 0.221 0.000 2.772 326 D HA -0.145 4.495 4.640 0.001 0.000 0.233 326 D C -0.429 175.990 176.300 0.198 0.000 1.143 326 D CA 0.875 54.999 54.000 0.208 0.000 0.700 326 D CB -0.740 40.121 40.800 0.101 0.000 1.076 326 D HN 0.314 nan 8.370 nan 0.000 0.430 327 I N 0.312 121.048 120.570 0.277 0.000 2.412 327 I HA 0.502 4.673 4.170 0.001 0.000 0.296 327 I C 0.034 176.405 176.117 0.422 0.000 0.987 327 I CA -0.549 60.930 61.300 0.299 0.000 1.180 327 I CB 1.363 39.453 38.000 0.150 0.000 1.340 327 I HN -0.080 nan 8.210 nan 0.000 0.455 328 F N 6.376 126.462 119.950 0.227 0.000 2.671 328 F HA 0.462 4.989 4.527 0.001 0.000 0.332 328 F C -1.137 174.721 175.800 0.097 0.000 1.189 328 F CA -0.566 57.527 58.000 0.154 0.000 0.988 328 F CB 1.335 40.385 39.000 0.084 0.000 1.258 328 F HN 0.041 nan 8.300 nan 0.000 0.471 329 V N 4.943 124.573 119.914 -0.473 0.000 2.293 329 V HA 0.330 4.450 4.120 0.001 0.000 0.275 329 V C 0.012 175.637 176.094 -0.782 0.000 1.021 329 V CA -0.684 61.301 62.300 -0.525 0.000 0.815 329 V CB 1.078 32.585 31.823 -0.527 0.000 1.025 329 V HN 0.765 nan 8.190 nan 0.000 0.448 330 S N 5.287 120.574 115.700 -0.688 0.000 2.439 330 S HA 0.525 4.995 4.470 0.001 0.000 0.282 330 S C -0.782 173.639 174.600 -0.299 0.000 1.170 330 S CA -0.274 57.691 58.200 -0.392 0.000 1.054 330 S CB -0.021 63.093 63.200 -0.142 0.000 0.956 330 S HN 0.477 nan 8.310 nan 0.000 0.490 331 Y N 3.214 123.467 120.300 -0.079 0.000 2.320 331 Y HA 0.230 4.780 4.550 0.001 0.000 0.334 331 Y C 1.840 177.556 175.900 -0.308 0.000 1.055 331 Y CA -0.374 57.639 58.100 -0.144 0.000 1.143 331 Y CB 1.484 39.906 38.460 -0.064 0.000 1.193 331 Y HN 0.833 nan 8.280 nan 0.000 0.477 332 S N 0.196 115.632 115.700 -0.440 0.000 2.383 332 S HA -0.070 4.400 4.470 0.001 0.000 0.227 332 S C 0.806 175.337 174.600 -0.115 0.000 1.026 332 S CA 1.153 58.897 58.200 -0.761 0.000 0.981 332 S CB -0.108 62.691 63.200 -0.668 0.000 0.818 332 S HN 0.631 nan 8.310 nan 0.000 0.472 333 T N 0.012 114.577 114.554 0.019 0.000 2.903 333 T HA 0.530 4.881 4.350 0.001 0.000 0.299 333 T C -1.259 173.541 174.700 0.166 0.000 1.093 333 T CA -0.976 61.206 62.100 0.136 0.000 1.002 333 T CB 0.907 69.849 68.868 0.123 0.000 1.127 333 T HN 0.209 nan 8.240 nan 0.000 0.488 334 F N 4.638 124.653 119.950 0.108 0.000 2.572 334 F HA 0.348 4.876 4.527 0.001 0.000 0.370 334 F C -1.892 173.959 175.800 0.084 0.000 1.103 334 F CA -1.256 56.815 58.000 0.118 0.000 1.286 334 F CB 0.558 39.691 39.000 0.222 0.000 1.105 334 F HN 0.379 nan 8.300 nan 0.000 0.583 335 P HA 0.138 nan 4.420 nan 0.000 0.261 335 P C 0.354 177.561 177.300 -0.155 0.000 1.183 335 P CA 1.685 64.544 63.100 -0.402 0.000 0.761 335 P CB 0.334 31.679 31.700 -0.591 0.000 0.785 336 G N 1.393 110.101 108.800 -0.153 0.000 2.232 336 G HA2 -0.241 3.720 3.960 0.001 0.000 0.226 336 G HA3 -0.241 3.720 3.960 0.001 0.000 0.226 336 G C 0.040 174.759 174.900 -0.301 0.000 0.996 336 G CA -0.525 44.440 45.100 -0.225 0.000 0.626 336 G HN 0.394 nan 8.290 nan 0.000 0.509 337 F N 0.058 120.034 119.950 0.044 0.000 2.403 337 F HA 0.734 5.261 4.527 0.001 0.000 0.326 337 F C 0.940 176.709 175.800 -0.052 0.000 1.099 337 F CA -0.889 57.137 58.000 0.042 0.000 1.036 337 F CB 1.300 40.381 39.000 0.135 0.000 1.336 337 F HN -0.014 nan 8.300 nan 0.000 0.497 338 V N 0.738 120.755 119.914 0.172 0.000 2.481 338 V HA 0.308 4.429 4.120 0.001 0.000 0.286 338 V C -0.254 175.647 176.094 -0.322 0.000 1.042 338 V CA -0.509 61.675 62.300 -0.193 0.000 0.928 338 V CB 1.583 33.153 31.823 -0.422 0.000 0.986 338 V HN 0.662 nan 8.190 nan 0.000 0.462 339 S N 4.286 119.734 115.700 -0.420 0.000 2.480 339 S HA 0.516 4.987 4.470 0.001 0.000 0.286 339 S C -1.053 173.128 174.600 -0.699 0.000 1.180 339 S CA -0.586 57.400 58.200 -0.357 0.000 1.075 339 S CB 0.339 63.439 63.200 -0.167 0.000 0.996 339 S HN 0.512 nan 8.310 nan 0.000 0.487 340 W N 3.611 124.613 121.300 -0.496 0.000 2.376 340 W HA 0.654 5.315 4.660 0.001 0.000 0.322 340 W C 0.629 176.723 176.519 -0.708 0.000 1.160 340 W CA -0.726 56.122 57.345 -0.828 0.000 1.218 340 W CB 0.738 29.145 29.460 -1.755 0.000 1.205 340 W HN 0.582 nan 8.180 nan 0.000 0.559 341 R N 1.657 122.011 120.500 -0.244 0.000 2.808 341 R HA 0.383 4.723 4.340 0.001 0.000 0.272 341 R C -1.812 174.505 176.300 0.029 0.000 0.995 341 R CA -0.697 55.350 56.100 -0.088 0.000 0.917 341 R CB 1.883 32.152 30.300 -0.052 0.000 1.217 341 R HN 0.418 nan 8.270 nan 0.000 0.471 342 D N 2.223 122.683 120.400 0.099 0.000 2.505 342 D HA 0.375 5.016 4.640 0.001 0.000 0.249 342 D C -1.998 174.359 176.300 0.096 0.000 1.082 342 D CA -2.422 51.658 54.000 0.133 0.000 0.839 342 D CB 2.508 43.423 40.800 0.192 0.000 1.317 342 D HN 0.246 nan 8.370 nan 0.000 0.497 343 P HA -0.076 nan 4.420 nan 0.000 0.219 343 P C 0.717 178.053 177.300 0.061 0.000 1.146 343 P CA 1.204 64.343 63.100 0.065 0.000 0.808 343 P CB 0.412 32.148 31.700 0.060 0.000 0.779 344 K N -1.904 118.537 120.400 0.069 0.000 2.425 344 K HA 0.169 4.490 4.320 0.001 0.000 0.201 344 K C 1.650 178.289 176.600 0.065 0.000 1.128 344 K CA 0.321 56.644 56.287 0.059 0.000 1.000 344 K CB 0.207 32.739 32.500 0.053 0.000 0.961 344 K HN -0.164 nan 8.250 nan 0.000 0.555 345 S N -0.135 115.617 115.700 0.086 0.000 2.539 345 S HA 0.278 4.748 4.470 0.001 0.000 0.221 345 S C 0.361 175.026 174.600 0.110 0.000 0.987 345 S CA 0.473 58.731 58.200 0.096 0.000 0.929 345 S CB 0.240 63.511 63.200 0.118 0.000 0.832 345 S HN 0.596 nan 8.310 nan 0.000 0.492 346 G N 1.348 110.212 108.800 0.105 0.000 2.828 346 G HA2 -0.196 3.764 3.960 0.001 0.000 0.463 346 G HA3 -0.196 3.764 3.960 0.001 0.000 0.463 346 G C -0.313 174.678 174.900 0.151 0.000 1.394 346 G CA -0.388 44.775 45.100 0.105 0.000 0.862 346 G HN 1.333 nan 8.290 nan 0.000 0.540 347 S N -0.020 115.765 115.700 0.142 0.000 2.549 347 S HA 0.280 4.751 4.470 0.001 0.000 0.283 347 S C 1.342 176.143 174.600 0.335 0.000 1.320 347 S CA 0.622 58.930 58.200 0.180 0.000 1.058 347 S CB 0.742 64.045 63.200 0.172 0.000 0.882 347 S HN 0.829 nan 8.310 nan 0.000 0.498 348 W N 1.909 123.325 121.300 0.193 0.000 2.283 348 W HA -0.257 4.404 4.660 0.001 0.000 0.335 348 W C 2.192 178.827 176.519 0.193 0.000 1.313 348 W CA 1.509 58.965 57.345 0.184 0.000 1.263 348 W CB -1.864 27.729 29.460 0.222 0.000 1.141 348 W HN 1.014 nan 8.180 nan 0.000 0.468 349 Y N 0.760 121.290 120.300 0.384 0.000 2.040 349 Y HA -0.340 4.211 4.550 0.001 0.000 0.275 349 Y C 2.444 178.442 175.900 0.163 0.000 1.171 349 Y CA 2.943 61.195 58.100 0.254 0.000 1.123 349 Y CB -1.064 37.536 38.460 0.234 0.000 0.963 349 Y HN -0.220 nan 8.280 nan 0.000 0.493 350 V N 0.957 120.863 119.914 -0.014 0.000 2.295 350 V HA -0.302 3.818 4.120 0.001 0.000 0.246 350 V C 2.462 178.474 176.094 -0.135 0.000 1.049 350 V CA 2.298 64.473 62.300 -0.208 0.000 1.024 350 V CB -0.780 31.026 31.823 -0.029 0.000 0.648 350 V HN 0.557 nan 8.190 nan 0.000 0.447 351 E N -0.141 120.064 120.200 0.008 0.000 2.085 351 E HA -0.230 4.120 4.350 0.001 0.000 0.194 351 E C 2.193 178.789 176.600 -0.007 0.000 0.994 351 E CA 1.939 58.348 56.400 0.016 0.000 0.801 351 E CB -0.088 29.663 29.700 0.085 0.000 0.743 351 E HN 0.649 nan 8.360 nan 0.000 0.453 352 T N 1.912 116.477 114.554 0.019 0.000 2.701 352 T HA -0.154 4.197 4.350 0.001 0.000 0.263 352 T C 1.934 176.620 174.700 -0.023 0.000 1.040 352 T CA 1.183 63.299 62.100 0.027 0.000 1.147 352 T CB -0.371 68.548 68.868 0.085 0.000 0.865 352 T HN 0.216 nan 8.240 nan 0.000 0.426 353 L N 0.979 122.108 121.223 -0.158 0.000 2.012 353 L HA -0.206 4.134 4.340 0.001 0.000 0.210 353 L C 2.346 179.031 176.870 -0.308 0.000 1.073 353 L CA 2.196 56.868 54.840 -0.280 0.000 0.748 353 L CB -0.416 41.270 42.059 -0.622 0.000 0.891 353 L HN 0.248 nan 8.230 nan 0.000 0.431 354 D N -0.753 119.462 120.400 -0.308 0.000 2.144 354 D HA -0.272 4.369 4.640 0.001 0.000 0.199 354 D C 1.852 178.111 176.300 -0.068 0.000 0.984 354 D CA 1.320 55.178 54.000 -0.237 0.000 0.834 354 D CB -0.013 40.672 40.800 -0.193 0.000 0.955 354 D HN 0.475 nan 8.370 nan 0.000 0.465 355 D N -0.255 120.129 120.400 -0.027 0.000 2.084 355 D HA -0.142 4.498 4.640 0.001 0.000 0.196 355 D C 2.098 178.453 176.300 0.092 0.000 0.985 355 D CA 0.835 54.848 54.000 0.022 0.000 0.826 355 D CB -0.165 40.654 40.800 0.031 0.000 0.978 355 D HN 0.186 nan 8.370 nan 0.000 0.456 356 I N 0.257 120.932 120.570 0.176 0.000 2.163 356 I HA -0.243 3.928 4.170 0.001 0.000 0.243 356 I C 2.304 178.672 176.117 0.417 0.000 1.085 356 I CA 0.875 62.386 61.300 0.353 0.000 1.347 356 I CB -1.203 37.025 38.000 0.381 0.000 1.044 356 I HN 0.027 nan 8.210 nan 0.000 0.408 357 F N 1.531 121.511 119.950 0.049 0.000 2.202 357 F HA -0.227 4.300 4.527 0.001 0.000 0.301 357 F C 2.555 178.328 175.800 -0.044 0.000 1.082 357 F CA 1.640 59.633 58.000 -0.012 0.000 1.313 357 F CB -0.839 38.052 39.000 -0.182 0.000 1.024 357 F HN 0.185 nan 8.300 nan 0.000 0.495 358 E N 0.066 120.336 120.200 0.116 0.000 2.012 358 E HA -0.226 4.124 4.350 0.001 0.000 0.197 358 E C 2.168 178.701 176.600 -0.111 0.000 1.007 358 E CA 1.709 58.101 56.400 -0.014 0.000 0.816 358 E CB -0.472 29.204 29.700 -0.039 0.000 0.762 358 E HN 0.179 nan 8.360 nan 0.000 0.451 359 Q N -1.166 118.505 119.800 -0.214 0.000 2.170 359 Q HA -0.125 4.215 4.340 0.001 0.000 0.203 359 Q C 1.322 176.794 176.000 -0.880 0.000 0.976 359 Q CA 1.567 56.988 55.803 -0.636 0.000 0.858 359 Q CB -0.053 28.181 28.738 -0.838 0.000 0.907 359 Q HN 0.521 nan 8.270 nan 0.000 0.433 360 W N -1.991 119.348 121.300 0.065 0.000 2.592 360 W HA 0.413 5.073 4.660 0.001 0.000 0.306 360 W C 1.813 178.363 176.519 0.051 0.000 0.991 360 W CA 0.086 57.475 57.345 0.072 0.000 1.430 360 W CB -0.246 29.252 29.460 0.064 0.000 1.017 360 W HN -0.048 nan 8.180 nan 0.000 0.557 361 A N 0.655 123.555 122.820 0.133 0.000 2.084 361 A HA -0.299 4.022 4.320 0.001 0.000 0.221 361 A C 1.857 179.533 177.584 0.153 0.000 1.161 361 A CA 2.138 54.191 52.037 0.028 0.000 0.653 361 A CB -1.099 17.818 19.000 -0.139 0.000 0.802 361 A HN 0.561 nan 8.150 nan 0.000 0.457 362 H N 0.388 119.503 119.070 0.076 0.000 2.423 362 H HA -0.066 4.490 4.556 0.001 0.000 0.297 362 H C 1.502 176.905 175.328 0.125 0.000 1.075 362 H CA 1.939 58.031 56.048 0.073 0.000 1.342 362 H CB 0.159 29.931 29.762 0.016 0.000 1.395 362 H HN 0.568 nan 8.280 nan 0.000 0.530 363 S N -1.030 114.781 115.700 0.186 0.000 2.847 363 S HA 0.278 4.749 4.470 0.001 0.000 0.254 363 S C -0.171 174.605 174.600 0.294 0.000 1.039 363 S CA -0.779 57.513 58.200 0.152 0.000 1.113 363 S CB 0.986 64.345 63.200 0.264 0.000 1.092 363 S HN 0.333 nan 8.310 nan 0.000 0.620 364 E N 2.354 122.742 120.200 0.314 0.000 2.317 364 E HA 0.277 4.627 4.350 0.001 0.000 0.270 364 E C -1.418 175.161 176.600 -0.035 0.000 0.885 364 E CA -0.921 55.606 56.400 0.213 0.000 0.760 364 E CB 1.558 31.331 29.700 0.122 0.000 1.227 364 E HN 0.487 nan 8.360 nan 0.000 0.434 365 D N 2.079 122.201 120.400 -0.463 0.000 2.357 365 D HA -0.041 4.600 4.640 0.001 0.000 0.242 365 D C 1.157 177.206 176.300 -0.418 0.000 1.153 365 D CA -0.442 53.024 54.000 -0.889 0.000 0.918 365 D CB 1.551 41.654 40.800 -1.161 0.000 1.181 365 D HN 0.313 nan 8.370 nan 0.000 0.435 366 L N 1.178 122.140 121.223 -0.436 0.000 1.978 366 L HA -0.326 4.014 4.340 0.001 0.000 0.218 366 L C 2.550 179.357 176.870 -0.104 0.000 1.075 366 L CA 2.369 57.076 54.840 -0.222 0.000 0.767 366 L CB -1.280 40.549 42.059 -0.384 0.000 0.890 366 L HN 0.655 nan 8.230 nan 0.000 0.434 367 Q N -0.510 119.162 119.800 -0.214 0.000 2.030 367 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 367 Q C 2.311 178.327 176.000 0.026 0.000 0.986 367 Q CA 2.491 58.270 55.803 -0.041 0.000 0.843 367 Q CB -0.655 28.045 28.738 -0.063 0.000 0.904 367 Q HN 0.623 nan 8.270 nan 0.000 0.420 368 S N -0.033 115.633 115.700 -0.056 0.000 2.383 368 S HA -0.134 4.336 4.470 0.001 0.000 0.229 368 S C 1.775 176.381 174.600 0.010 0.000 1.030 368 S CA 1.334 59.511 58.200 -0.039 0.000 1.002 368 S CB -0.395 62.753 63.200 -0.087 0.000 0.829 368 S HN 0.399 nan 8.310 nan 0.000 0.467 369 L N 0.879 122.131 121.223 0.049 0.000 2.012 369 L HA -0.116 4.224 4.340 0.001 0.000 0.210 369 L C 2.172 179.196 176.870 0.257 0.000 1.073 369 L CA 0.861 55.794 54.840 0.156 0.000 0.748 369 L CB -0.572 41.588 42.059 0.169 0.000 0.891 369 L HN 0.303 nan 8.230 nan 0.000 0.431 370 L N -0.323 121.085 121.223 0.309 0.000 2.191 370 L HA -0.174 4.166 4.340 0.001 0.000 0.212 370 L C 2.437 179.453 176.870 0.244 0.000 1.103 370 L CA 1.579 56.628 54.840 0.348 0.000 0.769 370 L CB -0.931 41.390 42.059 0.437 0.000 0.908 370 L HN 0.329 nan 8.230 nan 0.000 0.438 371 L N -0.883 120.437 121.223 0.162 0.000 2.027 371 L HA -0.206 4.134 4.340 0.001 0.000 0.206 371 L C 2.793 179.718 176.870 0.093 0.000 1.074 371 L CA 1.079 55.985 54.840 0.109 0.000 0.745 371 L CB -0.434 41.657 42.059 0.053 0.000 0.898 371 L HN 0.183 nan 8.230 nan 0.000 0.433 372 R N -0.423 120.118 120.500 0.070 0.000 2.094 372 R HA -0.186 4.155 4.340 0.001 0.000 0.239 372 R C 2.237 178.605 176.300 0.113 0.000 1.137 372 R CA 1.770 57.901 56.100 0.053 0.000 0.943 372 R CB -0.830 29.484 30.300 0.022 0.000 0.850 372 R HN 0.151 nan 8.270 nan 0.000 0.433 373 V N 1.049 121.068 119.914 0.175 0.000 2.252 373 V HA -0.328 3.792 4.120 0.001 0.000 0.249 373 V C 2.481 178.695 176.094 0.200 0.000 1.056 373 V CA 2.146 64.567 62.300 0.202 0.000 1.022 373 V CB -0.880 31.102 31.823 0.264 0.000 0.641 373 V HN 0.509 nan 8.190 nan 0.000 0.445 374 A N 0.193 123.137 122.820 0.207 0.000 1.883 374 A HA -0.303 4.018 4.320 0.001 0.000 0.217 374 A C 2.098 179.752 177.584 0.117 0.000 1.186 374 A CA 2.386 54.534 52.037 0.184 0.000 0.624 374 A CB -0.862 18.242 19.000 0.174 0.000 0.822 374 A HN 0.605 nan 8.150 nan 0.000 0.444 375 N N 0.258 119.009 118.700 0.085 0.000 2.084 375 N HA -0.092 4.648 4.740 0.001 0.000 0.190 375 N C 1.773 177.298 175.510 0.025 0.000 1.030 375 N CA 2.025 55.100 53.050 0.042 0.000 0.849 375 N CB -0.488 38.014 38.487 0.025 0.000 1.012 375 N HN 0.374 nan 8.380 nan 0.000 0.423 376 A N 0.355 123.200 122.820 0.042 0.000 1.841 376 A HA -0.126 4.195 4.320 0.001 0.000 0.216 376 A C 2.476 180.046 177.584 -0.024 0.000 1.199 376 A CA 2.194 54.240 52.037 0.014 0.000 0.621 376 A CB -1.221 17.805 19.000 0.043 0.000 0.835 376 A HN 0.149 nan 8.150 nan 0.000 0.445 377 V N 1.405 121.334 119.914 0.026 0.000 2.380 377 V HA -0.288 3.832 4.120 0.001 0.000 0.251 377 V C 2.863 178.934 176.094 -0.038 0.000 1.063 377 V CA 2.444 64.750 62.300 0.011 0.000 1.055 377 V CB -1.248 30.704 31.823 0.216 0.000 0.657 377 V HN 0.837 nan 8.190 nan 0.000 0.455 378 S N 0.693 116.393 115.700 0.001 0.000 2.500 378 S HA -0.106 4.365 4.470 0.001 0.000 0.239 378 S C 1.679 176.216 174.600 -0.104 0.000 0.989 378 S CA 1.339 59.520 58.200 -0.032 0.000 0.951 378 S CB -0.431 62.756 63.200 -0.022 0.000 0.759 378 S HN 0.764 nan 8.310 nan 0.000 0.523 379 V N -2.627 117.208 119.914 -0.132 0.000 3.621 379 V HA 0.406 4.526 4.120 0.001 0.000 0.285 379 V C 0.537 176.496 176.094 -0.225 0.000 1.346 379 V CA -0.580 61.627 62.300 -0.155 0.000 1.104 379 V CB -0.596 31.156 31.823 -0.119 0.000 0.913 379 V HN 0.194 nan 8.190 nan 0.000 0.432 380 K N 1.069 121.264 120.400 -0.342 0.000 2.140 380 K HA 0.506 4.826 4.320 0.001 0.000 0.237 380 K C 1.131 177.450 176.600 -0.469 0.000 1.045 380 K CA 0.342 56.287 56.287 -0.570 0.000 0.896 380 K CB 0.136 31.915 32.500 -1.201 0.000 1.122 380 K HN 0.534 nan 8.250 nan 0.000 0.503 381 G N 0.588 109.101 108.800 -0.479 0.000 2.583 381 G HA2 -0.286 3.675 3.960 0.001 0.000 0.965 381 G HA3 -0.286 3.675 3.960 0.001 0.000 0.965 381 G C 0.873 175.714 174.900 -0.099 0.000 1.335 381 G CA 0.335 45.362 45.100 -0.121 0.000 0.911 381 G HN 0.635 nan 8.290 nan 0.000 0.528 382 I N -0.834 119.686 120.570 -0.085 0.000 2.353 382 I HA 0.025 4.196 4.170 0.001 0.000 0.248 382 I C 0.950 176.885 176.117 -0.304 0.000 1.119 382 I CA 0.900 62.090 61.300 -0.183 0.000 1.417 382 I CB -0.242 37.654 38.000 -0.174 0.000 1.078 382 I HN 0.297 nan 8.210 nan 0.000 0.421 383 Y N 1.856 122.006 120.300 -0.249 0.000 2.334 383 Y HA 0.295 4.846 4.550 0.001 0.000 0.328 383 Y C 0.462 176.319 175.900 -0.071 0.000 1.130 383 Y CA -0.757 57.192 58.100 -0.252 0.000 1.163 383 Y CB 0.707 38.806 38.460 -0.602 0.000 1.207 383 Y HN -0.154 nan 8.280 nan 0.000 0.471 384 K N 2.263 122.761 120.400 0.163 0.000 2.087 384 K HA 0.359 4.680 4.320 0.001 0.000 0.255 384 K C -0.932 175.849 176.600 0.302 0.000 0.988 384 K CA -0.759 55.618 56.287 0.150 0.000 0.915 384 K CB 1.474 33.943 32.500 -0.052 0.000 1.043 384 K HN 0.733 nan 8.250 nan 0.000 0.457 385 Q N 1.368 121.355 119.800 0.312 0.000 2.268 385 Q HA 0.400 4.741 4.340 0.001 0.000 0.266 385 Q C -1.659 174.464 176.000 0.205 0.000 1.006 385 Q CA -0.541 55.467 55.803 0.341 0.000 0.824 385 Q CB 1.559 30.678 28.738 0.636 0.000 1.306 385 Q HN 0.457 nan 8.270 nan 0.000 0.424 386 M N 5.850 125.534 119.600 0.141 0.000 2.158 386 M HA 0.464 4.945 4.480 0.001 0.000 0.326 386 M C -2.599 173.833 176.300 0.221 0.000 1.014 386 M CA -1.850 53.529 55.300 0.131 0.000 0.961 386 M CB 1.219 33.831 32.600 0.019 0.000 1.327 386 M HN 0.314 nan 8.290 nan 0.000 0.393 387 P HA 0.480 nan 4.420 nan 0.000 0.267 387 P C -0.160 177.288 177.300 0.247 0.000 1.201 387 P CA -0.014 63.227 63.100 0.235 0.000 0.775 387 P CB 0.763 32.640 31.700 0.295 0.000 0.854 388 G N -0.317 108.636 108.800 0.255 0.000 2.495 388 G HA2 0.570 4.530 3.960 0.001 0.000 0.294 388 G HA3 0.570 4.530 3.960 0.001 0.000 0.294 388 G C -1.627 173.422 174.900 0.248 0.000 1.397 388 G CA -0.517 44.725 45.100 0.237 0.000 0.790 388 G HN 0.730 nan 8.290 nan 0.000 0.486 389 C N -1.914 117.471 119.300 0.141 0.000 3.239 389 C HA 0.883 5.344 4.460 0.001 0.000 0.317 389 C C -0.763 174.178 174.990 -0.082 0.000 1.310 389 C CA -1.278 57.755 59.018 0.025 0.000 1.371 389 C CB 0.576 28.074 27.740 -0.403 0.000 1.714 389 C HN 0.563 nan 8.230 nan 0.000 0.473 393 F N 2.428 122.501 119.950 0.205 0.000 2.791 393 F HA 0.430 4.957 4.527 0.001 0.000 0.308 393 F C 0.749 176.664 175.800 0.191 0.000 1.138 393 F CA -0.139 57.956 58.000 0.159 0.000 1.294 393 F CB 0.490 39.567 39.000 0.129 0.000 0.975 393 F HN 0.249 nan 8.300 nan 0.000 0.512 394 L N 0.098 121.522 121.223 0.336 0.000 2.456 394 L HA 0.344 4.685 4.340 0.001 0.000 0.257 394 L C 1.300 178.295 176.870 0.208 0.000 1.162 394 L CA -0.178 54.864 54.840 0.338 0.000 0.808 394 L CB 1.133 43.388 42.059 0.326 0.000 1.136 394 L HN 0.163 nan 8.230 nan 0.000 0.466 395 R N 0.188 120.794 120.500 0.176 0.000 2.307 395 R HA 0.220 4.560 4.340 0.001 0.000 0.200 395 R C -0.320 175.846 176.300 -0.224 0.000 0.893 395 R CA 0.241 56.335 56.100 -0.010 0.000 1.042 395 R CB 0.525 30.838 30.300 0.022 0.000 1.059 395 R HN 0.523 nan 8.270 nan 0.000 0.530 396 K N 0.145 120.244 120.400 -0.501 0.000 2.469 396 K HA 0.374 4.695 4.320 0.001 0.000 0.268 396 K C -0.953 175.411 176.600 -0.392 0.000 1.027 396 K CA -0.960 54.994 56.287 -0.556 0.000 0.893 396 K CB 1.886 33.859 32.500 -0.878 0.000 1.460 396 K HN -0.211 nan 8.250 nan 0.000 0.449 397 K N 0.745 120.989 120.400 -0.261 0.000 2.168 397 K HA 0.317 4.638 4.320 0.001 0.000 0.258 397 K C -0.758 175.721 176.600 -0.202 0.000 1.010 397 K CA -0.632 55.509 56.287 -0.242 0.000 0.929 397 K CB 0.421 32.783 32.500 -0.230 0.000 0.998 397 K HN 0.253 nan 8.250 nan 0.000 0.479 398 L N 2.666 123.672 121.223 -0.361 0.000 2.372 398 L HA 0.409 4.750 4.340 0.001 0.000 0.274 398 L C -1.745 174.766 176.870 -0.598 0.000 0.988 398 L CA -0.220 54.437 54.840 -0.306 0.000 0.833 398 L CB 0.673 42.548 42.059 -0.307 0.000 1.236 398 L HN 0.405 nan 8.230 nan 0.000 0.410 399 F N 5.227 125.044 119.950 -0.222 0.000 2.402 399 F HA 0.501 5.028 4.527 0.001 0.000 0.355 399 F C -0.025 175.673 175.800 -0.170 0.000 1.123 399 F CA -0.375 57.515 58.000 -0.183 0.000 1.021 399 F CB 0.995 39.934 39.000 -0.102 0.000 1.160 399 F HN 0.273 nan 8.300 nan 0.000 0.451 400 F N 1.742 121.744 119.950 0.087 0.000 2.490 400 F HA 0.209 4.737 4.527 0.001 0.000 0.336 400 F C 0.704 176.493 175.800 -0.018 0.000 1.178 400 F CA -0.488 57.546 58.000 0.056 0.000 1.301 400 F CB 0.547 39.570 39.000 0.039 0.000 1.175 400 F HN 0.258 nan 8.300 nan 0.000 0.593 401 K N 1.380 121.842 120.400 0.103 0.000 2.316 401 K HA 0.232 4.552 4.320 0.001 0.000 0.289 401 K C -0.650 175.811 176.600 -0.231 0.000 1.070 401 K CA -0.232 55.929 56.287 -0.211 0.000 0.928 401 K CB 0.118 32.293 32.500 -0.543 0.000 1.039 401 K HN 0.675 nan 8.250 nan 0.000 0.480 402 T N 1.051 115.542 114.554 -0.105 0.000 2.867 402 T HA 0.693 5.044 4.350 0.001 0.000 0.282 402 T C -0.259 174.504 174.700 0.105 0.000 1.000 402 T CA -0.775 61.340 62.100 0.024 0.000 1.042 402 T CB 1.333 70.256 68.868 0.091 0.000 0.973 402 T HN 0.602 nan 8.240 nan 0.000 0.465 403 S N 0.000 115.823 115.700 0.205 0.000 2.498 403 S HA 0.000 4.471 4.470 0.001 0.000 0.327 403 S CA 0.000 58.337 58.200 0.228 0.000 1.107 403 S CB 0.000 63.468 63.200 0.447 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517