REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f79_1_B DATA FIRST_RESID 147 DATA SEQUENCE ASLNLLQEDQ NAGRQVQXNX LPVTPWSIEG LEFSHRIIPX LYLSGDFVDY DATA SEQUENCE FRVDERRVAF YLADVSGHGA SSAFVTVLLK FXTTRLLYES RRNXXXXXFK DATA SEQUENCE PSEVLAHINR GLINTKLGKH VTXLGGVIDL EKNSLTYSIG GHLPLPVLFV DATA SEQUENCE EGQAGYLEGR GXPVGLFDDA TYDDRVXELP PSFSLSLFSD GILDXXXXXX DATA SEQUENCE LKEKEASLPE QVAAAGGTLD GLRQVFGXXX XAEXPDDIAL LVLSRN 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.581 177.584 -0.005 0.000 1.274 147 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 147 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 148 S N 0.685 116.383 115.700 -0.003 0.000 2.359 148 S HA -0.163 4.314 4.470 0.012 0.000 0.224 148 S C 1.943 176.540 174.600 -0.005 0.000 1.035 148 S CA 2.254 60.452 58.200 -0.004 0.000 1.018 148 S CB -0.479 62.721 63.200 -0.001 0.000 0.876 148 S HN 1.577 nan 8.310 nan 0.000 0.448 149 L N 2.639 123.862 121.223 -0.002 0.000 2.083 149 L HA -0.053 4.294 4.340 0.012 0.000 0.209 149 L C 2.033 178.895 176.870 -0.013 0.000 1.083 149 L CA 2.074 56.913 54.840 -0.002 0.000 0.752 149 L CB -1.098 40.966 42.059 0.009 0.000 0.899 149 L HN 0.302 nan 8.230 nan 0.000 0.433 150 N N -0.082 118.610 118.700 -0.012 0.000 2.036 150 N HA -0.255 4.493 4.740 0.012 0.000 0.195 150 N C 1.859 177.349 175.510 -0.034 0.000 1.037 150 N CA 2.125 55.162 53.050 -0.021 0.000 0.855 150 N CB -0.481 37.998 38.487 -0.014 0.000 1.033 150 N HN 0.421 nan 8.380 nan 0.000 0.423 151 L N 0.739 121.945 121.223 -0.028 0.000 2.046 151 L HA -0.005 4.342 4.340 0.012 0.000 0.208 151 L C 2.635 179.478 176.870 -0.045 0.000 1.077 151 L CA 1.833 56.654 54.840 -0.033 0.000 0.747 151 L CB -1.146 40.899 42.059 -0.023 0.000 0.896 151 L HN 0.242 nan 8.230 nan 0.000 0.432 152 L N -2.003 119.195 121.223 -0.042 0.000 2.141 152 L HA -0.188 4.160 4.340 0.012 0.000 0.209 152 L C 2.338 179.151 176.870 -0.095 0.000 1.094 152 L CA 2.230 57.040 54.840 -0.050 0.000 0.763 152 L CB -1.484 40.558 42.059 -0.028 0.000 0.908 152 L HN 0.519 nan 8.230 nan 0.000 0.437 153 Q N -0.794 118.939 119.800 -0.112 0.000 2.224 153 Q HA -0.214 4.133 4.340 0.012 0.000 0.203 153 Q C 2.109 177.973 176.000 -0.227 0.000 0.970 153 Q CA 1.535 57.211 55.803 -0.211 0.000 0.865 153 Q CB 0.009 28.657 28.738 -0.150 0.000 0.922 153 Q HN 0.876 nan 8.270 nan 0.000 0.445 154 E N 0.603 120.723 120.200 -0.133 0.000 2.152 154 E HA -0.163 4.194 4.350 0.012 0.000 0.192 154 E C 1.355 177.891 176.600 -0.107 0.000 0.983 154 E CA 0.895 57.231 56.400 -0.107 0.000 0.818 154 E CB 0.062 29.722 29.700 -0.065 0.000 0.758 154 E HN 0.212 nan 8.360 nan 0.000 0.467 155 D N 0.343 120.684 120.400 -0.099 0.000 2.183 155 D HA -0.135 4.512 4.640 0.012 0.000 0.203 155 D C 2.339 178.579 176.300 -0.099 0.000 0.969 155 D CA 1.644 55.597 54.000 -0.078 0.000 0.842 155 D CB 0.062 40.831 40.800 -0.053 0.000 0.957 155 D HN 0.229 nan 8.370 nan 0.000 0.484 156 Q N 0.391 120.095 119.800 -0.160 0.000 2.083 156 Q HA -0.048 4.299 4.340 0.012 0.000 0.198 156 Q C 2.023 177.905 176.000 -0.197 0.000 0.969 156 Q CA 1.523 57.210 55.803 -0.192 0.000 0.838 156 Q CB -1.038 27.496 28.738 -0.339 0.000 0.900 156 Q HN 0.231 nan 8.270 nan 0.000 0.436 157 N N 0.164 118.709 118.700 -0.258 0.000 2.453 157 N HA 0.098 4.846 4.740 0.012 0.000 0.183 157 N C 1.691 177.158 175.510 -0.072 0.000 1.041 157 N CA 1.127 54.089 53.050 -0.147 0.000 0.900 157 N CB -0.093 38.308 38.487 -0.143 0.000 0.961 157 N HN 0.631 nan 8.380 nan 0.000 0.443 158 A N -0.246 122.527 122.820 -0.080 0.000 2.016 158 A HA 0.150 4.478 4.320 0.012 0.000 0.217 158 A C 2.220 179.767 177.584 -0.062 0.000 1.162 158 A CA 1.395 53.396 52.037 -0.059 0.000 0.662 158 A CB -0.655 18.311 19.000 -0.057 0.000 0.812 158 A HN 0.316 nan 8.150 nan 0.000 0.450 159 G N -0.883 107.874 108.800 -0.070 0.000 2.453 159 G HA2 -0.104 3.864 3.960 0.012 0.000 0.215 159 G HA3 -0.104 3.864 3.960 0.012 0.000 0.215 159 G C 1.694 176.559 174.900 -0.057 0.000 1.147 159 G CA 0.702 45.749 45.100 -0.087 0.000 0.802 159 G HN 0.488 nan 8.290 nan 0.000 0.535 160 R N 0.622 121.116 120.500 -0.010 0.000 2.075 160 R HA -0.072 4.275 4.340 0.012 0.000 0.226 160 R C 2.803 179.114 176.300 0.019 0.000 1.114 160 R CA 1.568 57.689 56.100 0.034 0.000 0.972 160 R CB -0.260 30.106 30.300 0.111 0.000 0.869 160 R HN 0.569 nan 8.270 nan 0.000 0.437 161 Q N -0.326 119.477 119.800 0.004 0.000 2.181 161 Q HA -0.120 4.228 4.340 0.012 0.000 0.205 161 Q C 1.835 177.827 176.000 -0.012 0.000 0.980 161 Q CA 1.736 57.539 55.803 0.001 0.000 0.862 161 Q CB -0.456 28.277 28.738 -0.009 0.000 0.905 161 Q HN 0.229 nan 8.270 nan 0.000 0.429 162 V N 0.104 119.996 119.914 -0.035 0.000 2.719 162 V HA -0.093 4.035 4.120 0.012 0.000 0.252 162 V C 0.939 176.998 176.094 -0.059 0.000 1.065 162 V CA 0.882 63.149 62.300 -0.055 0.000 1.086 162 V CB 0.006 31.777 31.823 -0.086 0.000 0.700 162 V HN 0.437 nan 8.190 nan 0.000 0.467 168 P HA 0.337 nan 4.420 nan 0.000 0.272 168 P C -0.695 176.580 177.300 -0.042 0.000 1.254 168 P CA -0.461 62.425 63.100 -0.357 0.000 0.795 168 P CB 0.663 31.826 31.700 -0.895 0.000 1.022 169 V N -0.125 119.776 119.914 -0.022 0.000 2.863 169 V HA 0.620 4.748 4.120 0.012 0.000 0.307 169 V C -0.312 175.934 176.094 0.254 0.000 1.061 169 V CA 0.076 62.441 62.300 0.108 0.000 1.024 169 V CB 1.399 33.251 31.823 0.048 0.000 1.049 169 V HN 0.882 nan 8.190 nan 0.000 0.471 170 T N 3.303 117.956 114.554 0.165 0.000 2.909 170 T HA 0.731 5.089 4.350 0.012 0.000 0.299 170 T C -2.974 171.769 174.700 0.071 0.000 1.073 170 T CA -1.396 60.789 62.100 0.141 0.000 0.999 170 T CB 1.350 70.212 68.868 -0.011 0.000 1.098 170 T HN 0.609 nan 8.240 nan 0.000 0.477 171 P HA 0.441 nan 4.420 nan 0.000 0.285 171 P C -1.724 175.712 177.300 0.228 0.000 1.259 171 P CA -0.327 62.834 63.100 0.101 0.000 0.794 171 P CB 0.484 32.196 31.700 0.020 0.000 0.940 172 W N 3.164 124.502 121.300 0.063 0.000 2.362 172 W HA 0.463 5.130 4.660 0.012 0.000 0.316 172 W C -0.998 175.589 176.519 0.113 0.000 1.024 172 W CA -0.232 57.183 57.345 0.117 0.000 1.270 172 W CB 1.079 30.680 29.460 0.234 0.000 1.273 172 W HN 0.207 nan 8.180 nan 0.000 0.424 173 S N 6.611 122.135 115.700 -0.293 0.000 2.454 173 S HA 0.710 5.188 4.470 0.012 0.000 0.306 173 S C -0.936 173.363 174.600 -0.501 0.000 1.100 173 S CA -0.687 57.313 58.200 -0.332 0.000 1.087 173 S CB 1.372 64.456 63.200 -0.193 0.000 1.019 173 S HN 0.261 nan 8.310 nan 0.000 0.480 174 I N 2.245 122.566 120.570 -0.415 0.000 2.607 174 I HA 0.375 4.552 4.170 0.012 0.000 0.290 174 I C 0.243 176.259 176.117 -0.168 0.000 1.129 174 I CA -0.379 60.717 61.300 -0.339 0.000 1.042 174 I CB 1.702 39.422 38.000 -0.467 0.000 1.242 174 I HN 0.655 nan 8.210 nan 0.000 0.421 175 E N 4.021 124.151 120.200 -0.117 0.000 2.805 175 E HA -0.268 4.089 4.350 0.012 0.000 0.266 175 E C 1.139 177.693 176.600 -0.077 0.000 1.092 175 E CA 1.245 57.604 56.400 -0.069 0.000 0.781 175 E CB -1.079 28.600 29.700 -0.034 0.000 1.379 175 E HN 1.233 nan 8.360 nan 0.000 0.433 176 G N -1.395 107.341 108.800 -0.107 0.000 2.232 176 G HA2 -0.302 3.666 3.960 0.012 0.000 0.226 176 G HA3 -0.302 3.666 3.960 0.012 0.000 0.226 176 G C -0.023 174.782 174.900 -0.159 0.000 0.996 176 G CA 0.103 45.136 45.100 -0.110 0.000 0.626 176 G HN 0.127 nan 8.290 nan 0.000 0.509 177 L N 1.581 122.687 121.223 -0.196 0.000 2.276 177 L HA 0.599 4.947 4.340 0.012 0.000 0.286 177 L C 0.389 176.991 176.870 -0.446 0.000 1.061 177 L CA -0.366 54.267 54.840 -0.345 0.000 0.807 177 L CB 1.634 43.480 42.059 -0.355 0.000 1.177 177 L HN 0.353 nan 8.230 nan 0.000 0.429 178 E N 3.584 123.481 120.200 -0.505 0.000 2.113 178 E HA 0.333 4.690 4.350 0.012 0.000 0.273 178 E C -1.408 174.840 176.600 -0.586 0.000 0.924 178 E CA -0.545 55.612 56.400 -0.405 0.000 0.764 178 E CB 0.600 30.150 29.700 -0.250 0.000 1.104 178 E HN 0.318 nan 8.360 nan 0.000 0.406 179 F N 2.541 122.307 119.950 -0.307 0.000 2.405 179 F HA 0.352 4.887 4.527 0.013 0.000 0.355 179 F C 0.063 175.672 175.800 -0.318 0.000 1.121 179 F CA -0.369 57.343 58.000 -0.479 0.000 1.112 179 F CB 1.864 40.324 39.000 -0.899 0.000 1.126 179 F HN 0.229 nan 8.300 nan 0.000 0.481 180 S N 2.800 118.427 115.700 -0.121 0.000 2.619 180 S HA 0.376 4.853 4.470 0.012 0.000 0.280 180 S C -1.220 173.371 174.600 -0.014 0.000 1.150 180 S CA -0.816 57.351 58.200 -0.055 0.000 0.978 180 S CB 1.233 64.376 63.200 -0.096 0.000 1.041 180 S HN 0.722 nan 8.310 nan 0.000 0.485 181 H N 0.977 120.049 119.070 0.003 0.000 2.797 181 H HA 0.812 5.374 4.556 0.011 0.000 0.372 181 H C -1.028 174.282 175.328 -0.030 0.000 1.168 181 H CA -1.120 54.917 56.048 -0.018 0.000 1.163 181 H CB 1.562 31.344 29.762 0.034 0.000 1.778 181 H HN 0.485 nan 8.280 nan 0.000 0.551 182 R N 2.884 123.403 120.500 0.030 0.000 2.713 182 R HA 0.257 4.605 4.340 0.012 0.000 0.282 182 R C -1.679 174.655 176.300 0.057 0.000 1.472 182 R CA -0.700 55.394 56.100 -0.009 0.000 1.060 182 R CB -0.752 29.508 30.300 -0.066 0.000 1.237 182 R HN 0.735 nan 8.270 nan 0.000 0.484 183 I N 1.827 122.481 120.570 0.138 0.000 2.331 183 I HA 0.570 4.747 4.170 0.012 0.000 0.292 183 I C -0.469 175.681 176.117 0.054 0.000 0.998 183 I CA -0.333 61.020 61.300 0.088 0.000 1.267 183 I CB 1.180 39.246 38.000 0.110 0.000 1.386 183 I HN 0.480 nan 8.210 nan 0.000 0.476 184 I N 7.700 128.283 120.570 0.022 0.000 2.460 184 I HA 0.417 4.594 4.170 0.012 0.000 0.277 184 I C -2.106 174.004 176.117 -0.012 0.000 1.057 184 I CA -1.661 59.642 61.300 0.005 0.000 1.179 184 I CB 0.644 38.640 38.000 -0.006 0.000 1.329 184 I HN 0.446 nan 8.210 nan 0.000 0.478 188 Y N -1.674 118.638 120.300 0.020 0.000 2.750 188 Y HA -0.389 4.168 4.550 0.012 0.000 0.477 188 Y C 1.020 176.929 175.900 0.015 0.000 1.138 188 Y CA 1.333 59.442 58.100 0.016 0.000 2.829 188 Y CB -1.254 37.212 38.460 0.011 0.000 1.073 188 Y HN 0.229 nan 8.280 nan 0.000 0.590 189 L N 2.758 124.098 121.223 0.196 0.000 2.313 189 L HA 0.390 4.737 4.340 0.012 0.000 0.282 189 L C 0.525 177.448 176.870 0.088 0.000 1.092 189 L CA 0.194 55.093 54.840 0.099 0.000 0.831 189 L CB 0.823 42.923 42.059 0.068 0.000 1.159 189 L HN 0.412 nan 8.230 nan 0.000 0.442 190 S N 1.216 116.958 115.700 0.069 0.000 2.638 190 S HA 0.545 5.023 4.470 0.012 0.000 0.298 190 S C 0.732 175.383 174.600 0.084 0.000 1.111 190 S CA -0.218 58.031 58.200 0.082 0.000 1.027 190 S CB 1.889 65.137 63.200 0.081 0.000 1.064 190 S HN 0.676 nan 8.310 nan 0.000 0.525 191 G N -0.007 108.855 108.800 0.104 0.000 2.986 191 G HA2 0.212 4.179 3.960 0.012 0.000 0.213 191 G HA3 0.212 4.179 3.960 0.012 0.000 0.213 191 G C -0.554 174.420 174.900 0.124 0.000 1.156 191 G CA -0.259 44.900 45.100 0.098 0.000 0.763 191 G HN 0.675 nan 8.290 nan 0.000 0.547 192 D N 0.116 120.595 120.400 0.132 0.000 2.249 192 D HA 0.501 5.148 4.640 0.012 0.000 0.246 192 D C -1.309 175.125 176.300 0.223 0.000 1.114 192 D CA -0.203 53.887 54.000 0.150 0.000 0.854 192 D CB 1.778 42.637 40.800 0.099 0.000 1.132 192 D HN 0.029 nan 8.370 nan 0.000 0.461 193 F N 2.687 122.667 119.950 0.049 0.000 2.561 193 F HA 0.417 4.949 4.527 0.010 0.000 0.313 193 F C -1.135 174.630 175.800 -0.059 0.000 1.126 193 F CA -1.040 56.961 58.000 0.003 0.000 0.918 193 F CB 1.373 40.402 39.000 0.048 0.000 1.199 193 F HN 0.140 nan 8.300 nan 0.000 0.444 194 V N 2.253 121.614 119.914 -0.920 0.000 2.513 194 V HA 0.799 4.927 4.120 0.012 0.000 0.299 194 V C -1.439 173.846 176.094 -1.348 0.000 1.035 194 V CA -0.380 61.375 62.300 -0.908 0.000 0.889 194 V CB 1.566 33.105 31.823 -0.474 0.000 0.988 194 V HN 0.767 nan 8.190 nan 0.000 0.440 195 D N 2.939 122.609 120.400 -1.216 0.000 2.934 195 D HA 0.627 5.275 4.640 0.012 0.000 0.230 195 D C -1.509 174.543 176.300 -0.414 0.000 1.204 195 D CA -0.303 53.180 54.000 -0.861 0.000 0.873 195 D CB 2.090 42.608 40.800 -0.469 0.000 1.645 195 D HN 0.818 nan 8.370 nan 0.000 0.502 196 Y N 1.168 121.332 120.300 -0.227 0.000 2.396 196 Y HA 0.695 5.252 4.550 0.012 0.000 0.332 196 Y C -1.451 174.350 175.900 -0.165 0.000 1.034 196 Y CA -1.453 56.480 58.100 -0.278 0.000 1.057 196 Y CB 0.693 38.890 38.460 -0.438 0.000 1.220 196 Y HN 0.189 nan 8.280 nan 0.000 0.440 197 F N 0.772 120.770 119.950 0.081 0.000 2.603 197 F HA 0.812 5.345 4.527 0.011 0.000 0.317 197 F C -0.503 175.414 175.800 0.196 0.000 1.066 197 F CA -1.930 56.110 58.000 0.065 0.000 0.941 197 F CB 1.645 40.656 39.000 0.018 0.000 1.291 197 F HN 0.627 nan 8.300 nan 0.000 0.472 198 R N 0.972 121.733 120.500 0.435 0.000 2.410 198 R HA 0.769 5.117 4.340 0.012 0.000 0.288 198 R C -1.767 174.736 176.300 0.339 0.000 1.051 198 R CA -0.734 55.586 56.100 0.367 0.000 1.021 198 R CB 1.493 32.031 30.300 0.396 0.000 1.032 198 R HN 0.603 nan 8.270 nan 0.000 0.481 199 V N 3.427 123.504 119.914 0.271 0.000 2.409 199 V HA 0.075 4.202 4.120 0.012 0.000 0.290 199 V C -0.549 175.649 176.094 0.172 0.000 1.017 199 V CA -0.376 62.072 62.300 0.247 0.000 0.841 199 V CB 0.999 33.005 31.823 0.305 0.000 1.003 199 V HN 1.079 nan 8.190 nan 0.000 0.426 200 D N 2.373 122.855 120.400 0.137 0.000 2.845 200 D HA -0.319 4.328 4.640 0.012 0.000 0.229 200 D C 0.502 176.857 176.300 0.092 0.000 1.170 200 D CA 1.467 55.527 54.000 0.099 0.000 0.717 200 D CB -1.644 39.207 40.800 0.085 0.000 1.073 200 D HN 0.939 nan 8.370 nan 0.000 0.424 201 E N -2.930 117.336 120.200 0.109 0.000 3.547 201 E HA -0.429 3.929 4.350 0.012 0.000 0.300 201 E C 1.278 177.923 176.600 0.076 0.000 0.857 201 E CA 1.458 57.913 56.400 0.092 0.000 1.039 201 E CB -0.939 28.805 29.700 0.072 0.000 1.524 201 E HN 0.810 nan 8.360 nan 0.000 0.457 202 R N 0.892 121.440 120.500 0.081 0.000 2.310 202 R HA 0.168 4.515 4.340 0.012 0.000 0.199 202 R C 0.218 176.558 176.300 0.067 0.000 0.891 202 R CA 0.146 56.284 56.100 0.063 0.000 1.060 202 R CB 0.707 31.039 30.300 0.053 0.000 1.188 202 R HN -0.036 nan 8.270 nan 0.000 0.607 203 R N 0.689 121.242 120.500 0.089 0.000 2.534 203 R HA 0.474 4.821 4.340 0.012 0.000 0.301 203 R C -1.454 174.915 176.300 0.116 0.000 0.961 203 R CA -0.706 55.442 56.100 0.080 0.000 0.871 203 R CB 2.946 33.290 30.300 0.073 0.000 1.170 203 R HN -0.109 nan 8.270 nan 0.000 0.446 204 V N 2.131 122.108 119.914 0.106 0.000 2.448 204 V HA 0.701 4.829 4.120 0.012 0.000 0.295 204 V C -0.388 175.725 176.094 0.032 0.000 1.025 204 V CA -0.715 61.666 62.300 0.136 0.000 0.859 204 V CB 1.662 33.657 31.823 0.286 0.000 0.988 204 V HN 0.936 nan 8.190 nan 0.000 0.431 205 A N 5.554 128.282 122.820 -0.153 0.000 2.340 205 A HA 1.060 5.388 4.320 0.012 0.000 0.331 205 A C -0.968 176.409 177.584 -0.345 0.000 1.140 205 A CA -0.453 51.365 52.037 -0.365 0.000 0.801 205 A CB 1.173 19.940 19.000 -0.389 0.000 1.234 205 A HN 1.083 nan 8.150 nan 0.000 0.469 206 F N -0.746 119.128 119.950 -0.127 0.000 2.678 206 F HA 0.752 5.286 4.527 0.012 0.000 0.308 206 F C -1.059 174.823 175.800 0.137 0.000 1.118 206 F CA -1.274 56.696 58.000 -0.051 0.000 0.959 206 F CB 0.932 39.939 39.000 0.012 0.000 1.305 206 F HN 0.826 nan 8.300 nan 0.000 0.443 207 Y N 1.412 121.859 120.300 0.245 0.000 2.609 207 Y HA 0.821 5.379 4.550 0.012 0.000 0.336 207 Y C -2.414 173.575 175.900 0.149 0.000 1.129 207 Y CA -1.745 56.459 58.100 0.173 0.000 1.040 207 Y CB 1.869 40.398 38.460 0.114 0.000 1.310 207 Y HN 0.927 nan 8.280 nan 0.000 0.460 208 L N 3.383 124.792 121.223 0.309 0.000 2.372 208 L HA 0.963 5.310 4.340 0.012 0.000 0.273 208 L C -1.237 175.818 176.870 0.308 0.000 0.989 208 L CA -0.907 54.047 54.840 0.190 0.000 0.841 208 L CB 0.986 43.120 42.059 0.126 0.000 1.225 208 L HN 0.991 nan 8.230 nan 0.000 0.414 209 A N 3.347 126.382 122.820 0.358 0.000 2.350 209 A HA 0.739 5.066 4.320 0.012 0.000 0.324 209 A C -1.341 176.365 177.584 0.203 0.000 1.118 209 A CA -0.497 51.717 52.037 0.295 0.000 0.783 209 A CB 1.070 20.280 19.000 0.350 0.000 1.236 209 A HN 0.672 nan 8.150 nan 0.000 0.457 210 D N 1.920 122.402 120.400 0.136 0.000 2.542 210 D HA 0.453 5.101 4.640 0.012 0.000 0.252 210 D C -0.579 175.760 176.300 0.064 0.000 1.222 210 D CA -0.126 53.935 54.000 0.103 0.000 0.895 210 D CB 1.604 42.454 40.800 0.084 0.000 1.207 210 D HN 0.236 nan 8.370 nan 0.000 0.558 211 V N 2.437 122.384 119.914 0.055 0.000 2.881 211 V HA 0.221 4.349 4.120 0.012 0.000 0.303 211 V C 0.885 176.945 176.094 -0.057 0.000 1.070 211 V CA -0.738 61.557 62.300 -0.009 0.000 1.074 211 V CB 1.192 33.017 31.823 0.003 0.000 1.012 211 V HN 0.747 nan 8.190 nan 0.000 0.482 212 S N 2.922 118.499 115.700 -0.206 0.000 2.596 212 S HA 0.400 4.878 4.470 0.012 0.000 0.298 212 S C 0.745 175.281 174.600 -0.106 0.000 1.255 212 S CA 0.079 58.135 58.200 -0.240 0.000 1.083 212 S CB -0.441 62.416 63.200 -0.571 0.000 0.837 212 S HN 2.171 nan 8.310 nan 0.000 0.499 213 G N 2.938 111.719 108.800 -0.032 0.000 2.525 213 G HA2 -0.099 3.868 3.960 0.012 0.000 0.248 213 G HA3 -0.099 3.868 3.960 0.012 0.000 0.248 213 G C -0.274 174.644 174.900 0.030 0.000 1.238 213 G CA -0.015 45.051 45.100 -0.057 0.000 0.926 213 G HN 2.005 nan 8.290 nan 0.000 0.574 214 H N -1.428 117.653 119.070 0.019 0.000 2.948 214 H HA 0.658 5.221 4.556 0.012 0.000 0.315 214 H C 0.551 175.900 175.328 0.035 0.000 1.360 214 H CA 0.128 56.193 56.048 0.027 0.000 1.125 214 H CB 1.165 30.943 29.762 0.027 0.000 1.844 214 H HN 2.690 nan 8.280 nan 0.000 0.529 215 G N -0.535 108.393 108.800 0.214 0.000 2.548 215 G HA2 0.005 3.972 3.960 0.012 0.000 0.208 215 G HA3 0.005 3.972 3.960 0.012 0.000 0.208 215 G C 0.770 175.732 174.900 0.104 0.000 1.308 215 G CA 0.948 46.140 45.100 0.153 0.000 0.924 215 G HN 1.213 nan 8.290 nan 0.000 0.540 216 A N -0.489 122.393 122.820 0.102 0.000 1.877 216 A HA 0.113 4.441 4.320 0.012 0.000 0.216 216 A C 2.928 180.622 177.584 0.184 0.000 1.186 216 A CA 3.674 55.783 52.037 0.120 0.000 0.620 216 A CB -1.276 17.806 19.000 0.137 0.000 0.822 216 A HN 2.352 nan 8.150 nan 0.000 0.443 217 S N 0.937 116.714 115.700 0.129 0.000 2.381 217 S HA -0.268 4.210 4.470 0.012 0.000 0.230 217 S C 1.997 176.664 174.600 0.112 0.000 1.052 217 S CA 2.248 60.509 58.200 0.102 0.000 1.068 217 S CB -1.130 62.081 63.200 0.018 0.000 0.918 217 S HN 1.043 nan 8.310 nan 0.000 0.448 218 S N 1.689 117.432 115.700 0.072 0.000 2.528 218 S HA 0.488 4.965 4.470 0.012 0.000 0.219 218 S C 1.858 176.498 174.600 0.067 0.000 0.985 218 S CA 0.290 58.522 58.200 0.053 0.000 0.914 218 S CB -0.374 62.840 63.200 0.023 0.000 0.776 218 S HN 0.739 nan 8.310 nan 0.000 0.526 219 A N 0.834 123.694 122.820 0.066 0.000 2.066 219 A HA 0.245 4.572 4.320 0.012 0.000 0.218 219 A C 1.647 179.171 177.584 -0.101 0.000 1.157 219 A CA 0.644 52.665 52.037 -0.027 0.000 0.670 219 A CB -0.888 18.069 19.000 -0.072 0.000 0.804 219 A HN 0.522 nan 8.150 nan 0.000 0.453 220 F N -0.513 119.410 119.950 -0.045 0.000 2.259 220 F HA -0.037 4.498 4.527 0.014 0.000 0.298 220 F C 2.575 178.337 175.800 -0.064 0.000 1.088 220 F CA 1.188 59.152 58.000 -0.059 0.000 1.358 220 F CB 0.007 38.976 39.000 -0.052 0.000 1.040 220 F HN 0.172 nan 8.300 nan 0.000 0.505 221 V N -0.160 119.827 119.914 0.121 0.000 2.427 221 V HA -0.260 3.867 4.120 0.012 0.000 0.248 221 V C 2.336 178.437 176.094 0.011 0.000 1.051 221 V CA 2.553 64.887 62.300 0.058 0.000 1.048 221 V CB -1.507 30.340 31.823 0.040 0.000 0.666 221 V HN 0.404 nan 8.190 nan 0.000 0.456 222 T N -2.515 112.020 114.554 -0.032 0.000 2.833 222 T HA -0.167 4.190 4.350 0.012 0.000 0.269 222 T C 1.837 176.383 174.700 -0.258 0.000 1.054 222 T CA 1.796 63.823 62.100 -0.123 0.000 1.135 222 T CB -0.576 68.177 68.868 -0.192 0.000 0.869 222 T HN 0.389 nan 8.240 nan 0.000 0.466 223 V N 1.305 121.099 119.914 -0.200 0.000 2.427 223 V HA -0.034 4.094 4.120 0.012 0.000 0.248 223 V C 2.572 178.641 176.094 -0.041 0.000 1.051 223 V CA 1.501 63.696 62.300 -0.175 0.000 1.048 223 V CB -0.893 30.842 31.823 -0.146 0.000 0.666 223 V HN 0.418 nan 8.190 nan 0.000 0.456 224 L N -0.188 121.047 121.223 0.019 0.000 2.017 224 L HA -0.109 4.238 4.340 0.012 0.000 0.208 224 L C 2.218 179.168 176.870 0.132 0.000 1.073 224 L CA 1.843 56.752 54.840 0.115 0.000 0.745 224 L CB -0.595 41.514 42.059 0.083 0.000 0.894 224 L HN 0.187 nan 8.230 nan 0.000 0.432 225 L N -0.537 120.714 121.223 0.047 0.000 2.012 225 L HA -0.240 4.107 4.340 0.012 0.000 0.210 225 L C 2.601 179.513 176.870 0.070 0.000 1.073 225 L CA 1.626 56.481 54.840 0.026 0.000 0.748 225 L CB -0.771 41.322 42.059 0.056 0.000 0.891 225 L HN 0.265 nan 8.230 nan 0.000 0.431 226 K N 0.475 120.937 120.400 0.103 0.000 2.147 226 K HA -0.154 4.173 4.320 0.012 0.000 0.205 226 K C 0.847 177.488 176.600 0.068 0.000 1.049 226 K CA 0.735 57.103 56.287 0.135 0.000 0.936 226 K CB -0.420 32.097 32.500 0.028 0.000 0.722 226 K HN 0.098 nan 8.250 nan 0.000 0.446 230 T N 1.548 115.891 114.554 -0.353 0.000 2.803 230 T HA -0.161 4.196 4.350 0.012 0.000 0.269 230 T C 1.890 176.452 174.700 -0.230 0.000 1.052 230 T CA 1.869 63.767 62.100 -0.337 0.000 1.136 230 T CB -0.178 68.570 68.868 -0.199 0.000 0.864 230 T HN 0.219 nan 8.240 nan 0.000 0.467 231 R N 1.259 121.594 120.500 -0.275 0.000 2.075 231 R HA 0.209 4.556 4.340 0.012 0.000 0.232 231 R C 2.399 178.608 176.300 -0.151 0.000 1.126 231 R CA 1.201 57.159 56.100 -0.237 0.000 0.963 231 R CB -1.212 28.794 30.300 -0.489 0.000 0.858 231 R HN 0.522 nan 8.270 nan 0.000 0.435 232 L N 0.013 121.122 121.223 -0.190 0.000 2.083 232 L HA -0.176 4.171 4.340 0.012 0.000 0.209 232 L C 2.348 179.134 176.870 -0.141 0.000 1.083 232 L CA 1.258 56.003 54.840 -0.158 0.000 0.752 232 L CB -0.434 41.523 42.059 -0.169 0.000 0.899 232 L HN 0.249 nan 8.230 nan 0.000 0.433 233 L N -1.528 119.603 121.223 -0.152 0.000 1.989 233 L HA -0.318 4.030 4.340 0.012 0.000 0.211 233 L C 2.533 179.379 176.870 -0.040 0.000 1.071 233 L CA 1.729 56.506 54.840 -0.105 0.000 0.749 233 L CB -0.589 41.392 42.059 -0.130 0.000 0.890 233 L HN 0.196 nan 8.230 nan 0.000 0.431 234 Y N 0.661 120.894 120.300 -0.113 0.000 2.274 234 Y HA -0.295 4.260 4.550 0.009 0.000 0.290 234 Y C 2.684 178.542 175.900 -0.070 0.000 1.145 234 Y CA 1.730 59.786 58.100 -0.074 0.000 1.203 234 Y CB -0.120 38.301 38.460 -0.066 0.000 0.984 234 Y HN 0.305 nan 8.280 nan 0.000 0.533 235 E N -0.671 119.595 120.200 0.111 0.000 2.268 235 E HA -0.126 4.231 4.350 0.012 0.000 0.195 235 E C 1.937 178.525 176.600 -0.020 0.000 0.995 235 E CA 1.197 57.620 56.400 0.038 0.000 0.836 235 E CB -0.916 28.758 29.700 -0.043 0.000 0.763 235 E HN 0.522 nan 8.360 nan 0.000 0.491 236 S N 0.175 115.845 115.700 -0.051 0.000 2.547 236 S HA 0.035 4.513 4.470 0.012 0.000 0.235 236 S C 0.283 174.850 174.600 -0.055 0.000 0.980 236 S CA 0.434 58.597 58.200 -0.060 0.000 0.941 236 S CB -0.272 62.890 63.200 -0.064 0.000 0.763 236 S HN 0.558 nan 8.310 nan 0.000 0.532 237 R N -0.283 120.178 120.500 -0.066 0.000 3.886 237 R HA -0.135 4.212 4.340 0.012 0.000 0.485 237 R C 0.649 176.868 176.300 -0.134 0.000 0.294 237 R CA 0.533 56.582 56.100 -0.085 0.000 1.518 237 R CB -0.797 29.481 30.300 -0.037 0.000 1.161 237 R HN 0.372 nan 8.270 nan 0.000 0.516 238 R N 2.465 122.876 120.500 -0.148 0.000 2.189 238 R HA -0.117 4.231 4.340 0.012 0.000 0.218 238 R C 0.641 176.896 176.300 -0.075 0.000 1.074 238 R CA 1.410 57.426 56.100 -0.140 0.000 0.991 238 R CB -0.144 30.078 30.300 -0.129 0.000 0.883 238 R HN 0.841 nan 8.270 nan 0.000 0.457 246 K N 4.263 124.696 120.400 0.054 0.000 2.451 246 K HA 0.181 4.508 4.320 0.012 0.000 0.280 246 K C -2.111 174.577 176.600 0.145 0.000 1.020 246 K CA -1.452 54.832 56.287 -0.004 0.000 1.008 246 K CB 1.001 33.516 32.500 0.025 0.000 0.917 246 K HN 0.382 nan 8.250 nan 0.000 0.478 247 P HA -0.207 nan 4.420 nan 0.000 0.216 247 P C 1.468 178.833 177.300 0.108 0.000 1.153 247 P CA 1.515 64.722 63.100 0.177 0.000 0.848 247 P CB 0.097 31.824 31.700 0.045 0.000 0.787 248 S N 0.706 116.433 115.700 0.045 0.000 2.408 248 S HA -0.348 4.130 4.470 0.012 0.000 0.241 248 S C 1.815 176.417 174.600 0.003 0.000 1.080 248 S CA 2.053 60.264 58.200 0.019 0.000 1.109 248 S CB -1.682 61.562 63.200 0.072 0.000 0.966 248 S HN 0.304 nan 8.310 nan 0.000 0.449 249 E N 0.587 120.829 120.200 0.070 0.000 2.268 249 E HA -0.024 4.333 4.350 0.012 0.000 0.195 249 E C 2.112 178.732 176.600 0.032 0.000 0.995 249 E CA 1.086 57.523 56.400 0.062 0.000 0.836 249 E CB -0.311 29.440 29.700 0.085 0.000 0.763 249 E HN 0.521 nan 8.360 nan 0.000 0.491 250 V N 0.828 120.767 119.914 0.042 0.000 2.346 250 V HA -0.198 3.929 4.120 0.012 0.000 0.244 250 V C 2.036 178.096 176.094 -0.058 0.000 1.037 250 V CA 1.104 63.409 62.300 0.009 0.000 1.029 250 V CB -0.260 31.594 31.823 0.051 0.000 0.663 250 V HN 0.187 nan 8.190 nan 0.000 0.454 251 L N 0.654 121.787 121.223 -0.149 0.000 2.187 251 L HA -0.119 4.228 4.340 0.012 0.000 0.213 251 L C 2.531 179.177 176.870 -0.374 0.000 1.100 251 L CA 2.072 56.721 54.840 -0.318 0.000 0.765 251 L CB -1.209 40.549 42.059 -0.501 0.000 0.904 251 L HN 0.303 nan 8.230 nan 0.000 0.437 252 A N -1.613 121.055 122.820 -0.254 0.000 1.873 252 A HA -0.241 4.086 4.320 0.012 0.000 0.215 252 A C 2.373 179.991 177.584 0.057 0.000 1.186 252 A CA 1.551 53.561 52.037 -0.044 0.000 0.616 252 A CB -0.849 18.197 19.000 0.077 0.000 0.823 252 A HN 0.561 nan 8.150 nan 0.000 0.442 253 H N -0.462 118.570 119.070 -0.064 0.000 2.353 253 H HA -0.102 4.461 4.556 0.012 0.000 0.300 253 H C 1.876 177.169 175.328 -0.060 0.000 1.090 253 H CA 1.429 57.443 56.048 -0.056 0.000 1.327 253 H CB 0.010 29.721 29.762 -0.085 0.000 1.383 253 H HN 0.334 nan 8.280 nan 0.000 0.508 254 I N 1.978 122.457 120.570 -0.152 0.000 2.248 254 I HA -0.268 3.910 4.170 0.012 0.000 0.248 254 I C 2.751 178.802 176.117 -0.111 0.000 1.107 254 I CA 1.483 62.666 61.300 -0.195 0.000 1.373 254 I CB -2.070 35.827 38.000 -0.172 0.000 1.055 254 I HN 0.493 nan 8.210 nan 0.000 0.418 255 N N 1.376 120.048 118.700 -0.046 0.000 2.058 255 N HA -0.201 4.546 4.740 0.012 0.000 0.191 255 N C 2.145 177.682 175.510 0.046 0.000 1.037 255 N CA 1.650 54.728 53.050 0.047 0.000 0.848 255 N CB -0.706 37.880 38.487 0.165 0.000 1.021 255 N HN 0.417 nan 8.380 nan 0.000 0.422 256 R N -0.154 120.376 120.500 0.050 0.000 2.103 256 R HA -0.072 4.276 4.340 0.012 0.000 0.242 256 R C 2.780 179.090 176.300 0.016 0.000 1.142 256 R CA 1.395 57.529 56.100 0.056 0.000 0.960 256 R CB -0.633 29.725 30.300 0.097 0.000 0.858 256 R HN 0.524 nan 8.270 nan 0.000 0.439 257 G N 0.715 109.487 108.800 -0.046 0.000 2.408 257 G HA2 -0.205 3.763 3.960 0.012 0.000 0.217 257 G HA3 -0.205 3.763 3.960 0.012 0.000 0.217 257 G C 1.399 176.290 174.900 -0.014 0.000 1.150 257 G CA 0.372 45.443 45.100 -0.048 0.000 0.776 257 G HN 0.145 nan 8.290 nan 0.000 0.542 258 L N 0.016 121.232 121.223 -0.010 0.000 2.156 258 L HA 0.104 4.452 4.340 0.012 0.000 0.208 258 L C 2.716 179.593 176.870 0.011 0.000 1.095 258 L CA 0.401 55.245 54.840 0.006 0.000 0.770 258 L CB -0.205 41.866 42.059 0.020 0.000 0.914 258 L HN 0.193 nan 8.230 nan 0.000 0.439 259 I N 0.531 121.112 120.570 0.018 0.000 2.394 259 I HA -0.209 3.968 4.170 0.012 0.000 0.251 259 I C 1.802 177.925 176.117 0.009 0.000 1.136 259 I CA 0.985 62.294 61.300 0.016 0.000 1.425 259 I CB -0.849 37.172 38.000 0.034 0.000 1.079 259 I HN 0.398 nan 8.210 nan 0.000 0.425 260 N N 1.235 119.942 118.700 0.011 0.000 3.127 260 N HA 0.079 4.827 4.740 0.012 0.000 0.317 260 N C 0.814 176.322 175.510 -0.004 0.000 1.242 260 N CA 0.752 53.806 53.050 0.006 0.000 1.203 260 N CB -1.243 37.251 38.487 0.010 0.000 1.462 260 N HN 0.362 nan 8.380 nan 0.000 0.546 261 T N -0.383 114.167 114.554 -0.007 0.000 3.897 261 T HA -0.131 4.226 4.350 0.012 0.000 0.353 261 T C 0.099 174.786 174.700 -0.022 0.000 0.758 261 T CA 0.854 62.945 62.100 -0.015 0.000 1.883 261 T CB -1.201 67.657 68.868 -0.017 0.000 1.849 261 T HN 0.631 nan 8.240 nan 0.000 0.791 262 K N 1.407 121.797 120.400 -0.017 0.000 2.187 262 K HA 0.410 4.738 4.320 0.012 0.000 0.242 262 K C 1.507 178.091 176.600 -0.027 0.000 1.179 262 K CA -0.341 55.933 56.287 -0.023 0.000 1.097 262 K CB -0.541 31.953 32.500 -0.012 0.000 1.634 262 K HN 0.613 nan 8.250 nan 0.000 0.335 263 L N -0.519 120.679 121.223 -0.042 0.000 5.081 263 L HA -0.304 4.044 4.340 0.012 0.000 0.423 263 L C 0.950 177.802 176.870 -0.030 0.000 1.019 263 L CA 0.695 55.506 54.840 -0.048 0.000 1.223 263 L CB -2.394 39.632 42.059 -0.056 0.000 1.940 263 L HN 0.736 nan 8.230 nan 0.000 0.675 264 G N 0.057 108.847 108.800 -0.016 0.000 2.283 264 G HA2 -0.299 3.668 3.960 0.012 0.000 0.280 264 G HA3 -0.299 3.668 3.960 0.012 0.000 0.280 264 G C 0.232 175.145 174.900 0.023 0.000 1.029 264 G CA 0.987 46.088 45.100 0.002 0.000 0.840 264 G HN 0.355 nan 8.290 nan 0.000 0.505 265 K N 0.572 120.975 120.400 0.004 0.000 2.159 265 K HA 0.531 4.858 4.320 0.012 0.000 0.266 265 K C 0.126 176.731 176.600 0.008 0.000 0.975 265 K CA -0.681 55.584 56.287 -0.037 0.000 0.865 265 K CB 1.354 33.821 32.500 -0.055 0.000 1.087 265 K HN 0.744 nan 8.250 nan 0.000 0.446 266 H N -1.954 117.119 119.070 0.005 0.000 2.492 266 H HA 0.643 5.206 4.556 0.013 0.000 0.345 266 H C -0.596 174.749 175.328 0.029 0.000 1.136 266 H CA -1.154 54.901 56.048 0.013 0.000 1.202 266 H CB 1.174 30.941 29.762 0.009 0.000 1.524 266 H HN 0.101 nan 8.280 nan 0.000 0.506 267 V N 2.601 122.577 119.914 0.104 0.000 2.513 267 V HA 0.386 4.513 4.120 0.012 0.000 0.299 267 V C 0.532 176.683 176.094 0.095 0.000 1.035 267 V CA -0.690 61.648 62.300 0.063 0.000 0.889 267 V CB 1.445 33.295 31.823 0.045 0.000 0.988 267 V HN 1.024 nan 8.190 nan 0.000 0.440 271 G N 0.651 109.549 108.800 0.162 0.000 2.348 271 G HA2 0.744 4.711 3.960 0.012 0.000 0.312 271 G HA3 0.744 4.711 3.960 0.012 0.000 0.312 271 G C -0.292 174.636 174.900 0.047 0.000 1.126 271 G CA -0.391 44.780 45.100 0.120 0.000 0.865 271 G HN 1.134 nan 8.290 nan 0.000 0.474 272 G N -0.619 108.090 108.800 -0.151 0.000 2.732 272 G HA2 0.532 4.500 3.960 0.012 0.000 0.295 272 G HA3 0.532 4.500 3.960 0.012 0.000 0.295 272 G C -1.614 172.925 174.900 -0.601 0.000 1.456 272 G CA -0.405 44.481 45.100 -0.356 0.000 1.050 272 G HN 0.957 nan 8.290 nan 0.000 0.525 273 V N 3.693 123.402 119.914 -0.342 0.000 2.448 273 V HA 0.718 4.846 4.120 0.012 0.000 0.295 273 V C -1.064 174.921 176.094 -0.181 0.000 1.025 273 V CA -0.794 61.326 62.300 -0.301 0.000 0.859 273 V CB 1.351 32.967 31.823 -0.345 0.000 0.988 273 V HN 0.567 nan 8.190 nan 0.000 0.431 274 I N 5.784 126.310 120.570 -0.074 0.000 2.406 274 I HA 0.457 4.634 4.170 0.012 0.000 0.290 274 I C -0.275 175.865 176.117 0.039 0.000 0.999 274 I CA -0.216 61.111 61.300 0.044 0.000 1.124 274 I CB 1.782 39.910 38.000 0.212 0.000 1.289 274 I HN 0.533 nan 8.210 nan 0.000 0.441 275 D N 6.229 126.638 120.400 0.016 0.000 2.347 275 D HA 0.228 4.876 4.640 0.012 0.000 0.235 275 D C 0.970 177.291 176.300 0.035 0.000 1.149 275 D CA -0.057 53.953 54.000 0.016 0.000 0.850 275 D CB 1.053 41.849 40.800 -0.008 0.000 1.061 275 D HN 0.425 nan 8.370 nan 0.000 0.487 276 L N 2.917 124.168 121.223 0.047 0.000 2.093 276 L HA -0.100 4.248 4.340 0.012 0.000 0.208 276 L C 2.099 178.983 176.870 0.024 0.000 1.085 276 L CA 0.746 55.611 54.840 0.042 0.000 0.755 276 L CB -0.096 41.991 42.059 0.046 0.000 0.904 276 L HN 0.373 nan 8.230 nan 0.000 0.435 277 E N 0.986 121.199 120.200 0.021 0.000 2.208 277 E HA -0.137 4.220 4.350 0.012 0.000 0.193 277 E C 1.394 178.000 176.600 0.010 0.000 0.988 277 E CA 0.944 57.353 56.400 0.014 0.000 0.828 277 E CB 0.106 29.815 29.700 0.014 0.000 0.763 277 E HN 0.611 nan 8.360 nan 0.000 0.478 278 K N -0.335 120.071 120.400 0.010 0.000 2.478 278 K HA 0.201 4.528 4.320 0.012 0.000 0.205 278 K C -0.032 176.573 176.600 0.009 0.000 1.033 278 K CA -0.412 55.879 56.287 0.006 0.000 1.091 278 K CB 0.104 32.605 32.500 0.003 0.000 0.844 278 K HN -0.257 nan 8.250 nan 0.000 0.507 279 N N 2.167 120.875 118.700 0.013 0.000 2.702 279 N HA -0.184 4.564 4.740 0.012 0.000 0.255 279 N C -1.191 174.333 175.510 0.024 0.000 0.983 279 N CA 1.229 54.290 53.050 0.019 0.000 0.768 279 N CB -1.013 37.480 38.487 0.011 0.000 0.918 279 N HN 0.680 nan 8.380 nan 0.000 0.540 280 S N -0.909 114.805 115.700 0.022 0.000 2.451 280 S HA 0.622 5.099 4.470 0.012 0.000 0.301 280 S C -0.219 174.400 174.600 0.032 0.000 1.116 280 S CA -1.042 57.170 58.200 0.020 0.000 1.093 280 S CB 2.302 65.502 63.200 -0.001 0.000 1.017 280 S HN 0.352 nan 8.310 nan 0.000 0.482 281 L N 3.307 124.563 121.223 0.056 0.000 2.316 281 L HA 0.541 4.889 4.340 0.012 0.000 0.280 281 L C -0.926 175.993 176.870 0.082 0.000 1.006 281 L CA -0.169 54.722 54.840 0.086 0.000 0.836 281 L CB 1.468 43.617 42.059 0.149 0.000 1.221 281 L HN 0.825 nan 8.230 nan 0.000 0.418 282 T N 4.668 119.222 114.554 -0.001 0.000 2.801 282 T HA 0.351 4.709 4.350 0.012 0.000 0.306 282 T C -0.749 173.927 174.700 -0.040 0.000 1.020 282 T CA -0.129 61.932 62.100 -0.065 0.000 0.948 282 T CB -0.029 68.758 68.868 -0.135 0.000 0.962 282 T HN 0.471 nan 8.240 nan 0.000 0.465 283 Y N 0.706 120.985 120.300 -0.034 0.000 2.420 283 Y HA 0.803 5.360 4.550 0.012 0.000 0.334 283 Y C 0.059 175.965 175.900 0.009 0.000 1.094 283 Y CA -1.323 56.766 58.100 -0.018 0.000 1.126 283 Y CB 1.444 39.922 38.460 0.029 0.000 1.217 283 Y HN 0.422 nan 8.280 nan 0.000 0.462 284 S N 3.909 119.688 115.700 0.132 0.000 2.779 284 S HA 0.566 5.043 4.470 0.012 0.000 0.293 284 S C -1.224 173.475 174.600 0.166 0.000 1.150 284 S CA -0.726 57.524 58.200 0.082 0.000 1.057 284 S CB -0.253 62.959 63.200 0.021 0.000 1.021 284 S HN 0.777 nan 8.310 nan 0.000 0.485 285 I N 2.854 123.553 120.570 0.215 0.000 2.353 285 I HA 0.823 5.000 4.170 0.012 0.000 0.293 285 I C 0.885 177.112 176.117 0.183 0.000 0.992 285 I CA -0.109 61.307 61.300 0.194 0.000 1.268 285 I CB 1.348 39.471 38.000 0.204 0.000 1.387 285 I HN 0.550 nan 8.210 nan 0.000 0.478 286 G N 3.570 112.471 108.800 0.167 0.000 2.848 286 G HA2 0.511 4.479 3.960 0.012 0.000 0.213 286 G HA3 0.511 4.479 3.960 0.012 0.000 0.213 286 G C 0.448 175.463 174.900 0.191 0.000 1.101 286 G CA 0.218 45.459 45.100 0.235 0.000 0.778 286 G HN 0.927 nan 8.290 nan 0.000 0.536 287 G N -0.654 108.213 108.800 0.112 0.000 2.552 287 G HA2 0.458 4.426 3.960 0.012 0.000 0.324 287 G HA3 0.458 4.426 3.960 0.012 0.000 0.324 287 G C 0.496 175.406 174.900 0.017 0.000 1.217 287 G CA -0.473 44.636 45.100 0.015 0.000 0.989 287 G HN 0.313 nan 8.290 nan 0.000 0.490 288 H N 0.166 119.293 119.070 0.095 0.000 2.526 288 H HA 0.102 4.666 4.556 0.013 0.000 0.274 288 H C 0.930 176.285 175.328 0.045 0.000 0.999 288 H CA -0.561 55.524 56.048 0.061 0.000 1.157 288 H CB -0.327 29.467 29.762 0.055 0.000 1.407 288 H HN 0.276 nan 8.280 nan 0.000 0.568 289 L N 0.518 121.698 121.223 -0.072 0.000 2.492 289 L HA 0.326 4.673 4.340 0.012 0.000 0.280 289 L C -2.531 174.350 176.870 0.017 0.000 1.240 289 L CA -1.936 52.906 54.840 0.003 0.000 0.831 289 L CB -1.135 40.926 42.059 0.004 0.000 1.100 289 L HN -0.168 nan 8.230 nan 0.000 0.505 290 P HA 0.146 nan 4.420 nan 0.000 0.260 290 P C -0.043 177.209 177.300 -0.079 0.000 1.185 290 P CA 0.053 63.110 63.100 -0.072 0.000 0.763 290 P CB 0.272 31.979 31.700 0.011 0.000 0.776 291 L N 6.113 127.142 121.223 -0.323 0.000 2.489 291 L HA 0.082 4.430 4.340 0.012 0.000 0.285 291 L C -1.576 175.400 176.870 0.177 0.000 1.259 291 L CA -1.361 53.375 54.840 -0.174 0.000 0.828 291 L CB -0.737 41.095 42.059 -0.378 0.000 1.094 291 L HN 0.301 nan 8.230 nan 0.000 0.524 292 P HA 0.085 nan 4.420 nan 0.000 0.271 292 P C -1.003 176.449 177.300 0.253 0.000 1.218 292 P CA -0.156 63.084 63.100 0.234 0.000 0.780 292 P CB 0.947 32.697 31.700 0.083 0.000 0.901 293 V N 3.961 123.968 119.914 0.156 0.000 2.304 293 V HA 0.199 4.327 4.120 0.012 0.000 0.278 293 V C 0.441 176.561 176.094 0.043 0.000 1.018 293 V CA -0.821 61.462 62.300 -0.028 0.000 0.814 293 V CB 0.558 32.276 31.823 -0.175 0.000 1.021 293 V HN 0.390 nan 8.190 nan 0.000 0.440 294 L N 2.454 123.689 121.223 0.021 0.000 2.334 294 L HA 0.801 5.148 4.340 0.012 0.000 0.277 294 L C -0.872 176.052 176.870 0.090 0.000 1.075 294 L CA -0.026 54.847 54.840 0.054 0.000 0.804 294 L CB 0.839 42.909 42.059 0.019 0.000 1.174 294 L HN 0.423 nan 8.230 nan 0.000 0.438 295 F N 3.702 123.624 119.950 -0.048 0.000 2.467 295 F HA 0.745 5.279 4.527 0.012 0.000 0.336 295 F C -0.955 174.818 175.800 -0.044 0.000 1.123 295 F CA -0.701 57.269 58.000 -0.050 0.000 0.964 295 F CB 1.930 40.903 39.000 -0.044 0.000 1.136 295 F HN 0.498 nan 8.300 nan 0.000 0.447 296 V N 6.666 126.173 119.914 -0.677 0.000 2.524 296 V HA 0.359 4.486 4.120 0.012 0.000 0.297 296 V C -0.854 174.847 176.094 -0.655 0.000 1.035 296 V CA -0.472 61.534 62.300 -0.490 0.000 0.867 296 V CB 1.346 33.027 31.823 -0.237 0.000 1.004 296 V HN 0.803 nan 8.190 nan 0.000 0.426 297 E N 4.490 124.400 120.200 -0.483 0.000 2.360 297 E HA -0.247 4.111 4.350 0.012 0.000 0.238 297 E C 1.012 177.419 176.600 -0.321 0.000 1.186 297 E CA 1.085 57.318 56.400 -0.280 0.000 0.719 297 E CB -1.648 27.948 29.700 -0.174 0.000 1.236 297 E HN 1.864 nan 8.360 nan 0.000 0.386 298 G N -0.365 108.121 108.800 -0.524 0.000 2.176 298 G HA2 -0.326 3.642 3.960 0.012 0.000 0.253 298 G HA3 -0.326 3.642 3.960 0.012 0.000 0.253 298 G C 0.108 174.893 174.900 -0.191 0.000 0.979 298 G CA 0.604 45.649 45.100 -0.093 0.000 0.641 298 G HN 0.347 nan 8.290 nan 0.000 0.530 299 Q N -0.529 118.950 119.800 -0.534 0.000 2.397 299 Q HA 0.777 5.124 4.340 0.012 0.000 0.275 299 Q C -0.332 175.464 176.000 -0.341 0.000 1.090 299 Q CA -0.179 55.453 55.803 -0.285 0.000 0.809 299 Q CB 2.457 31.076 28.738 -0.199 0.000 1.362 299 Q HN 1.006 nan 8.270 nan 0.000 0.431 300 A N 0.504 123.259 122.820 -0.108 0.000 2.587 300 A HA 0.987 5.314 4.320 0.012 0.000 0.293 300 A C -0.984 176.529 177.584 -0.118 0.000 1.087 300 A CA -0.195 51.806 52.037 -0.060 0.000 0.692 300 A CB 2.106 21.183 19.000 0.128 0.000 1.291 300 A HN 0.734 nan 8.150 nan 0.000 0.407 301 G N -0.862 107.850 108.800 -0.146 0.000 2.660 301 G HA2 0.554 4.522 3.960 0.012 0.000 0.290 301 G HA3 0.554 4.522 3.960 0.012 0.000 0.290 301 G C -1.971 172.814 174.900 -0.192 0.000 1.432 301 G CA -0.495 44.497 45.100 -0.180 0.000 0.807 301 G HN 0.499 nan 8.290 nan 0.000 0.485 302 Y N 0.141 120.426 120.300 -0.026 0.000 2.304 302 Y HA 0.411 4.969 4.550 0.012 0.000 0.328 302 Y C 0.882 176.758 175.900 -0.040 0.000 1.123 302 Y CA -0.673 57.406 58.100 -0.035 0.000 1.218 302 Y CB 1.461 39.906 38.460 -0.025 0.000 1.207 302 Y HN 0.159 nan 8.280 nan 0.000 0.495 303 L N 4.843 126.133 121.223 0.111 0.000 2.356 303 L HA 0.241 4.588 4.340 0.012 0.000 0.282 303 L C 0.117 177.013 176.870 0.043 0.000 1.132 303 L CA -0.125 54.692 54.840 -0.038 0.000 0.923 303 L CB -0.255 41.546 42.059 -0.429 0.000 1.278 303 L HN 0.610 nan 8.230 nan 0.000 0.436 304 E N 1.763 122.042 120.200 0.131 0.000 2.349 304 E HA 0.629 4.986 4.350 0.012 0.000 0.265 304 E C 0.270 176.986 176.600 0.193 0.000 1.064 304 E CA -0.285 56.192 56.400 0.128 0.000 0.886 304 E CB 1.660 31.416 29.700 0.093 0.000 1.036 304 E HN 0.657 nan 8.360 nan 0.000 0.413 305 G N 1.135 110.028 108.800 0.155 0.000 2.579 305 G HA2 0.355 4.323 3.960 0.012 0.000 0.292 305 G HA3 0.355 4.323 3.960 0.012 0.000 0.292 305 G C -1.638 173.329 174.900 0.111 0.000 1.484 305 G CA -0.858 44.337 45.100 0.159 0.000 0.813 305 G HN 0.364 nan 8.290 nan 0.000 0.515 306 R N 0.471 121.026 120.500 0.091 0.000 2.494 306 R HA 0.608 4.956 4.340 0.012 0.000 0.305 306 R C 0.831 177.182 176.300 0.085 0.000 0.959 306 R CA 0.593 56.738 56.100 0.075 0.000 0.864 306 R CB 1.230 31.558 30.300 0.047 0.000 1.159 306 R HN 1.974 nan 8.270 nan 0.000 0.446 310 V N -1.728 118.355 119.914 0.281 0.000 1.878 310 V HA -0.144 3.983 4.120 0.012 0.000 0.079 310 V C 0.836 177.067 176.094 0.228 0.000 0.474 310 V CA 2.205 64.644 62.300 0.232 0.000 1.423 310 V CB -2.387 29.550 31.823 0.191 0.000 1.673 310 V HN 1.449 nan 8.190 nan 0.000 0.860 311 G N 0.086 109.063 108.800 0.295 0.000 2.303 311 G HA2 0.018 3.986 3.960 0.012 0.000 0.260 311 G HA3 0.018 3.986 3.960 0.012 0.000 0.260 311 G C -0.068 174.911 174.900 0.131 0.000 1.106 311 G CA 0.247 45.496 45.100 0.248 0.000 0.900 311 G HN 2.395 nan 8.290 nan 0.000 0.495 312 L N -3.901 117.349 121.223 0.046 0.000 3.086 312 L HA 0.782 5.130 4.340 0.012 0.000 0.274 312 L C 0.162 176.838 176.870 -0.324 0.000 1.184 312 L CA -0.648 54.101 54.840 -0.152 0.000 1.002 312 L CB -0.078 41.804 42.059 -0.295 0.000 1.383 312 L HN 0.039 nan 8.230 nan 0.000 0.582 313 F N 0.346 120.318 119.950 0.037 0.000 2.507 313 F HA 0.470 5.005 4.527 0.012 0.000 0.327 313 F C 1.428 177.250 175.800 0.036 0.000 1.068 313 F CA -0.625 57.384 58.000 0.015 0.000 0.965 313 F CB 1.258 40.245 39.000 -0.021 0.000 1.192 313 F HN -0.163 nan 8.300 nan 0.000 0.476 314 D N 0.118 120.659 120.400 0.235 0.000 2.277 314 D HA -0.078 4.569 4.640 0.012 0.000 0.208 314 D C -0.381 175.997 176.300 0.131 0.000 0.962 314 D CA 0.949 55.038 54.000 0.147 0.000 0.865 314 D CB 0.006 40.871 40.800 0.107 0.000 0.939 314 D HN 0.365 nan 8.370 nan 0.000 0.510 315 D N -0.431 120.039 120.400 0.117 0.000 2.317 315 D HA 0.339 4.986 4.640 0.012 0.000 0.234 315 D C 0.782 177.085 176.300 0.005 0.000 1.112 315 D CA -0.166 53.861 54.000 0.046 0.000 0.840 315 D CB 1.770 42.561 40.800 -0.015 0.000 1.078 315 D HN 0.002 nan 8.370 nan 0.000 0.486 316 A N 2.416 125.263 122.820 0.045 0.000 1.829 316 A HA -0.127 4.201 4.320 0.012 0.000 0.216 316 A C 1.338 178.634 177.584 -0.481 0.000 1.207 316 A CA 2.532 54.571 52.037 0.003 0.000 0.622 316 A CB -1.064 18.150 19.000 0.358 0.000 0.846 316 A HN 1.043 nan 8.150 nan 0.000 0.447 317 T N -4.080 110.348 114.554 -0.210 0.000 4.096 317 T HA -0.238 4.119 4.350 0.012 0.000 0.343 317 T C -0.334 174.205 174.700 -0.268 0.000 0.756 317 T CA 1.285 63.255 62.100 -0.218 0.000 1.914 317 T CB -3.028 65.698 68.868 -0.238 0.000 1.873 317 T HN 0.588 nan 8.240 nan 0.000 0.850 318 Y N 0.725 121.039 120.300 0.024 0.000 2.308 318 Y HA 0.645 5.203 4.550 0.013 0.000 0.329 318 Y C 0.587 176.494 175.900 0.012 0.000 1.111 318 Y CA -0.968 57.148 58.100 0.027 0.000 1.179 318 Y CB 1.166 39.649 38.460 0.039 0.000 1.201 318 Y HN 0.278 nan 8.280 nan 0.000 0.483 319 D N 1.941 122.435 120.400 0.156 0.000 2.649 319 D HA 0.269 4.917 4.640 0.012 0.000 0.249 319 D C -1.337 174.983 176.300 0.034 0.000 1.112 319 D CA -0.646 53.395 54.000 0.069 0.000 0.850 319 D CB 1.509 42.327 40.800 0.030 0.000 1.399 319 D HN 0.501 nan 8.370 nan 0.000 0.503 320 D N 0.167 120.552 120.400 -0.025 0.000 2.433 320 D HA 0.534 5.182 4.640 0.012 0.000 0.236 320 D C -0.342 175.829 176.300 -0.215 0.000 1.026 320 D CA -0.786 53.139 54.000 -0.125 0.000 0.884 320 D CB 1.694 42.432 40.800 -0.103 0.000 1.384 320 D HN 0.130 nan 8.370 nan 0.000 0.477 321 R N 0.458 120.689 120.500 -0.448 0.000 2.803 321 R HA 0.695 5.042 4.340 0.012 0.000 0.276 321 R C -0.457 175.579 176.300 -0.440 0.000 0.978 321 R CA -1.094 54.746 56.100 -0.433 0.000 0.939 321 R CB 2.242 32.269 30.300 -0.455 0.000 1.179 321 R HN 0.276 nan 8.270 nan 0.000 0.472 325 L N 2.076 123.316 121.223 0.028 0.000 2.322 325 L HA 0.502 4.850 4.340 0.012 0.000 0.281 325 L C -2.138 174.734 176.870 0.004 0.000 1.014 325 L CA -1.796 53.056 54.840 0.020 0.000 0.815 325 L CB 1.430 43.503 42.059 0.024 0.000 1.247 325 L HN 0.183 nan 8.230 nan 0.000 0.421 326 P HA 0.162 nan 4.420 nan 0.000 0.273 326 P C -1.993 175.296 177.300 -0.018 0.000 1.250 326 P CA -1.028 62.063 63.100 -0.015 0.000 0.793 326 P CB -0.018 31.666 31.700 -0.026 0.000 1.011 327 P HA -0.071 nan 4.420 nan 0.000 0.218 327 P C -0.111 177.174 177.300 -0.026 0.000 1.149 327 P CA 1.286 64.373 63.100 -0.022 0.000 0.817 327 P CB 0.042 31.729 31.700 -0.021 0.000 0.785 328 S N -1.006 114.679 115.700 -0.025 0.000 2.667 328 S HA 0.659 5.137 4.470 0.012 0.000 0.304 328 S C -0.503 174.089 174.600 -0.015 0.000 1.135 328 S CA -1.027 57.161 58.200 -0.020 0.000 1.125 328 S CB -0.319 62.873 63.200 -0.014 0.000 0.996 328 S HN 0.138 nan 8.310 nan 0.000 0.474 329 F N 0.109 120.052 119.950 -0.012 0.000 2.613 329 F HA 0.896 5.430 4.527 0.012 0.000 0.314 329 F C 0.184 175.993 175.800 0.015 0.000 1.075 329 F CA -0.930 57.072 58.000 0.003 0.000 0.945 329 F CB 1.633 40.627 39.000 -0.009 0.000 1.310 329 F HN 0.796 nan 8.300 nan 0.000 0.467 330 S N 2.185 117.922 115.700 0.062 0.000 2.385 330 S HA 0.485 4.963 4.470 0.012 0.000 0.191 330 S C -1.482 173.153 174.600 0.057 0.000 1.196 330 S CA -0.296 57.932 58.200 0.047 0.000 1.178 330 S CB 0.110 63.374 63.200 0.106 0.000 1.258 330 S HN 1.348 nan 8.310 nan 0.000 0.430 331 L N 3.841 125.068 121.223 0.007 0.000 2.397 331 L HA 0.680 5.028 4.340 0.012 0.000 0.271 331 L C -0.311 176.586 176.870 0.045 0.000 1.148 331 L CA 0.841 55.706 54.840 0.042 0.000 0.825 331 L CB 1.395 43.490 42.059 0.061 0.000 1.117 331 L HN 0.555 nan 8.230 nan 0.000 0.456 332 S N 5.372 121.149 115.700 0.127 0.000 2.594 332 S HA 0.672 5.150 4.470 0.012 0.000 0.296 332 S C -0.915 173.889 174.600 0.341 0.000 1.124 332 S CA -0.595 57.726 58.200 0.201 0.000 1.011 332 S CB 1.188 64.591 63.200 0.338 0.000 1.016 332 S HN 0.500 nan 8.310 nan 0.000 0.485 333 L N 3.214 124.567 121.223 0.217 0.000 2.322 333 L HA 0.691 5.039 4.340 0.012 0.000 0.281 333 L C -1.027 175.949 176.870 0.176 0.000 1.014 333 L CA -0.548 54.454 54.840 0.271 0.000 0.815 333 L CB 0.868 43.039 42.059 0.186 0.000 1.247 333 L HN 0.545 nan 8.230 nan 0.000 0.421 334 F N -0.252 119.750 119.950 0.086 0.000 2.598 334 F HA 0.552 5.087 4.527 0.014 0.000 0.327 334 F C 0.621 176.458 175.800 0.062 0.000 1.057 334 F CA -0.510 57.530 58.000 0.067 0.000 0.957 334 F CB 2.407 41.450 39.000 0.072 0.000 1.278 334 F HN 0.426 nan 8.300 nan 0.000 0.484 335 S N -0.196 115.628 115.700 0.206 0.000 2.677 335 S HA 0.120 4.597 4.470 0.012 0.000 0.290 335 S C 0.419 175.104 174.600 0.142 0.000 1.124 335 S CA -0.666 57.616 58.200 0.138 0.000 1.017 335 S CB 0.692 63.942 63.200 0.084 0.000 1.215 335 S HN 0.594 nan 8.310 nan 0.000 0.524 336 D N 1.200 121.662 120.400 0.104 0.000 2.178 336 D HA 0.042 4.689 4.640 0.012 0.000 0.201 336 D C 1.039 177.392 176.300 0.089 0.000 0.980 336 D CA 0.661 54.720 54.000 0.097 0.000 0.842 336 D CB -0.685 40.172 40.800 0.095 0.000 0.948 336 D HN 0.530 nan 8.370 nan 0.000 0.472 337 G N 0.693 109.540 108.800 0.077 0.000 2.398 337 G HA2 0.363 4.331 3.960 0.012 0.000 0.246 337 G HA3 0.363 4.331 3.960 0.012 0.000 0.246 337 G C 1.052 176.000 174.900 0.080 0.000 1.289 337 G CA -0.269 44.863 45.100 0.054 0.000 0.869 337 G HN 0.315 nan 8.290 nan 0.000 0.543 338 I N 0.355 120.954 120.570 0.047 0.000 4.770 338 I HA 0.241 4.418 4.170 0.012 0.000 0.327 338 I C 1.840 177.958 176.117 0.001 0.000 1.271 338 I CA -0.234 61.093 61.300 0.045 0.000 1.320 338 I CB -0.075 37.944 38.000 0.033 0.000 1.319 338 I HN 0.443 nan 8.210 nan 0.000 0.462 339 L N 3.278 124.491 121.223 -0.017 0.000 2.042 339 L HA 0.022 4.369 4.340 0.012 0.000 0.210 339 L C 1.390 178.198 176.870 -0.102 0.000 1.076 339 L CA 2.177 56.995 54.840 -0.037 0.000 0.749 339 L CB -1.397 40.646 42.059 -0.027 0.000 0.893 339 L HN 0.641 nan 8.230 nan 0.000 0.432 348 K N 0.780 121.189 120.400 0.015 0.000 2.062 348 K HA 0.029 4.357 4.320 0.012 0.000 0.205 348 K C 0.956 177.566 176.600 0.015 0.000 1.051 348 K CA 1.801 58.098 56.287 0.016 0.000 0.941 348 K CB 0.522 33.030 32.500 0.014 0.000 0.719 348 K HN 0.615 nan 8.250 nan 0.000 0.440 349 E N -0.322 119.887 120.200 0.014 0.000 2.452 349 E HA 0.065 4.422 4.350 0.012 0.000 0.197 349 E C 1.353 177.966 176.600 0.021 0.000 1.022 349 E CA 0.119 56.527 56.400 0.014 0.000 0.890 349 E CB 0.429 30.136 29.700 0.011 0.000 0.918 349 E HN 0.176 nan 8.360 nan 0.000 0.496 350 K N 0.493 120.905 120.400 0.019 0.000 2.426 350 K HA -0.017 4.310 4.320 0.012 0.000 0.193 350 K C 1.316 177.929 176.600 0.022 0.000 1.028 350 K CA 0.468 56.768 56.287 0.020 0.000 1.047 350 K CB 0.380 32.890 32.500 0.016 0.000 0.821 350 K HN -0.068 nan 8.250 nan 0.000 0.513 351 E N 0.384 120.598 120.200 0.022 0.000 2.476 351 E HA 0.108 4.465 4.350 0.012 0.000 0.199 351 E C 1.260 177.878 176.600 0.029 0.000 1.021 351 E CA 0.163 56.576 56.400 0.021 0.000 0.907 351 E CB 0.339 30.050 29.700 0.019 0.000 0.974 351 E HN 0.214 nan 8.360 nan 0.000 0.489 352 A N -0.474 122.370 122.820 0.040 0.000 2.072 352 A HA 0.079 4.406 4.320 0.012 0.000 0.216 352 A C 2.081 179.757 177.584 0.154 0.000 1.156 352 A CA 0.916 52.996 52.037 0.071 0.000 0.701 352 A CB -0.041 18.976 19.000 0.027 0.000 0.816 352 A HN 0.185 nan 8.150 nan 0.000 0.458 353 S N -0.915 114.838 115.700 0.089 0.000 2.501 353 S HA 0.100 4.578 4.470 0.012 0.000 0.220 353 S C 2.109 176.721 174.600 0.019 0.000 0.997 353 S CA 0.891 59.132 58.200 0.068 0.000 0.919 353 S CB -0.250 62.975 63.200 0.042 0.000 0.778 353 S HN 0.698 nan 8.310 nan 0.000 0.523 354 L N 2.528 123.758 121.223 0.013 0.000 1.994 354 L HA 0.105 4.452 4.340 0.012 0.000 0.208 354 L C 0.458 177.294 176.870 -0.056 0.000 1.071 354 L CA 1.899 56.730 54.840 -0.014 0.000 0.745 354 L CB -2.885 39.170 42.059 -0.007 0.000 0.892 354 L HN 0.248 nan 8.230 nan 0.000 0.431 355 P HA -0.262 nan 4.420 nan 0.000 0.216 355 P C 1.396 178.533 177.300 -0.271 0.000 1.150 355 P CA 1.939 64.910 63.100 -0.215 0.000 0.843 355 P CB -0.260 31.280 31.700 -0.266 0.000 0.787 356 E N 0.124 120.145 120.200 -0.300 0.000 2.150 356 E HA -0.211 4.146 4.350 0.012 0.000 0.193 356 E C 1.867 178.369 176.600 -0.164 0.000 0.985 356 E CA 0.964 57.141 56.400 -0.372 0.000 0.814 356 E CB -0.595 28.832 29.700 -0.455 0.000 0.752 356 E HN 0.179 nan 8.360 nan 0.000 0.466 357 Q N 0.559 120.300 119.800 -0.098 0.000 2.259 357 Q HA 0.090 4.437 4.340 0.012 0.000 0.201 357 Q C 2.236 178.223 176.000 -0.021 0.000 0.938 357 Q CA 0.804 56.583 55.803 -0.039 0.000 0.872 357 Q CB 0.162 28.886 28.738 -0.024 0.000 0.971 357 Q HN 0.144 nan 8.270 nan 0.000 0.494 358 V N 0.666 120.558 119.914 -0.037 0.000 2.453 358 V HA -0.187 3.941 4.120 0.012 0.000 0.247 358 V C 2.070 178.152 176.094 -0.020 0.000 1.048 358 V CA 1.693 63.982 62.300 -0.018 0.000 1.049 358 V CB -0.866 30.948 31.823 -0.016 0.000 0.672 358 V HN 0.387 nan 8.190 nan 0.000 0.457 359 A N -0.121 122.672 122.820 -0.044 0.000 1.933 359 A HA -0.069 4.258 4.320 0.012 0.000 0.218 359 A C 2.372 179.902 177.584 -0.089 0.000 1.175 359 A CA 1.974 53.985 52.037 -0.044 0.000 0.628 359 A CB -0.621 18.354 19.000 -0.042 0.000 0.814 359 A HN 0.540 nan 8.150 nan 0.000 0.444 360 A N 0.057 122.898 122.820 0.035 0.000 1.825 360 A HA 0.199 4.527 4.320 0.012 0.000 0.214 360 A C 2.543 180.179 177.584 0.087 0.000 1.206 360 A CA 2.133 54.310 52.037 0.233 0.000 0.609 360 A CB -1.391 17.783 19.000 0.290 0.000 0.851 360 A HN 1.201 nan 8.150 nan 0.000 0.445 361 A N -0.555 122.302 122.820 0.062 0.000 2.042 361 A HA 0.187 4.515 4.320 0.012 0.000 0.222 361 A C 1.510 179.089 177.584 -0.009 0.000 1.167 361 A CA 1.695 53.752 52.037 0.034 0.000 0.649 361 A CB -1.292 17.723 19.000 0.024 0.000 0.809 361 A HN 0.973 nan 8.150 nan 0.000 0.457 362 G N -1.804 106.968 108.800 -0.046 0.000 2.462 362 G HA2 0.476 4.443 3.960 0.012 0.000 0.319 362 G HA3 0.476 4.443 3.960 0.012 0.000 0.319 362 G C 0.375 175.184 174.900 -0.153 0.000 1.171 362 G CA -0.138 44.923 45.100 -0.065 0.000 0.920 362 G HN 0.720 nan 8.290 nan 0.000 0.499 363 G N -0.204 108.524 108.800 -0.121 0.000 2.248 363 G HA2 0.305 4.273 3.960 0.012 0.000 0.260 363 G HA3 0.305 4.273 3.960 0.012 0.000 0.260 363 G C 0.928 175.698 174.900 -0.216 0.000 1.214 363 G CA 0.170 45.173 45.100 -0.160 0.000 0.979 363 G HN 0.524 nan 8.290 nan 0.000 0.454 364 T N 2.845 117.180 114.554 -0.365 0.000 3.113 364 T HA -0.059 4.299 4.350 0.012 0.000 0.263 364 T C 1.122 175.700 174.700 -0.203 0.000 1.143 364 T CA 0.117 61.989 62.100 -0.381 0.000 1.090 364 T CB -0.085 68.386 68.868 -0.663 0.000 0.922 364 T HN 0.309 nan 8.240 nan 0.000 0.521 365 L N 1.995 123.122 121.223 -0.160 0.000 2.453 365 L HA 0.401 4.748 4.340 0.012 0.000 0.261 365 L C 1.443 178.255 176.870 -0.096 0.000 1.179 365 L CA 0.662 55.431 54.840 -0.117 0.000 0.813 365 L CB 0.130 42.132 42.059 -0.096 0.000 1.110 365 L HN 0.260 nan 8.230 nan 0.000 0.466 366 D N 2.077 122.421 120.400 -0.094 0.000 2.263 366 D HA -0.049 4.599 4.640 0.012 0.000 0.208 366 D C 1.700 177.965 176.300 -0.059 0.000 0.971 366 D CA 1.175 55.125 54.000 -0.083 0.000 0.867 366 D CB -0.737 40.007 40.800 -0.094 0.000 0.929 366 D HN 0.922 nan 8.370 nan 0.000 0.492 367 G N 0.225 108.990 108.800 -0.058 0.000 2.469 367 G HA2 -0.080 3.887 3.960 0.012 0.000 0.220 367 G HA3 -0.080 3.887 3.960 0.012 0.000 0.220 367 G C 1.683 176.565 174.900 -0.030 0.000 1.136 367 G CA 1.212 46.285 45.100 -0.045 0.000 0.759 367 G HN 0.554 nan 8.290 nan 0.000 0.562 368 L N 1.020 122.226 121.223 -0.028 0.000 2.109 368 L HA 0.194 4.542 4.340 0.012 0.000 0.207 368 L C 3.149 180.054 176.870 0.059 0.000 1.086 368 L CA 2.348 57.189 54.840 0.003 0.000 0.760 368 L CB -0.640 41.414 42.059 -0.008 0.000 0.910 368 L HN 0.261 nan 8.230 nan 0.000 0.437 369 R N -0.567 119.954 120.500 0.036 0.000 2.115 369 R HA -0.048 4.300 4.340 0.012 0.000 0.226 369 R C 2.038 178.390 176.300 0.088 0.000 1.100 369 R CA 1.514 57.653 56.100 0.064 0.000 0.980 369 R CB -1.353 28.928 30.300 -0.030 0.000 0.875 369 R HN 0.678 nan 8.270 nan 0.000 0.445 370 Q N 0.543 120.361 119.800 0.031 0.000 2.224 370 Q HA -0.090 4.258 4.340 0.012 0.000 0.203 370 Q C 2.359 178.378 176.000 0.031 0.000 0.970 370 Q CA 1.620 57.434 55.803 0.019 0.000 0.865 370 Q CB -0.281 28.446 28.738 -0.017 0.000 0.922 370 Q HN 0.621 nan 8.270 nan 0.000 0.445 371 V N -1.745 118.179 119.914 0.017 0.000 2.794 371 V HA -0.151 3.977 4.120 0.012 0.000 0.260 371 V C 0.611 176.608 176.094 -0.162 0.000 1.103 371 V CA 1.088 63.339 62.300 -0.082 0.000 1.125 371 V CB -0.676 31.066 31.823 -0.136 0.000 0.702 371 V HN 0.039 nan 8.190 nan 0.000 0.494 372 F N 1.429 121.365 119.950 -0.023 0.000 2.404 372 F HA 0.771 5.305 4.527 0.012 0.000 0.358 372 F C 0.866 176.653 175.800 -0.021 0.000 1.120 372 F CA 0.583 58.572 58.000 -0.018 0.000 1.144 372 F CB 1.031 40.023 39.000 -0.013 0.000 1.133 372 F HN 0.301 nan 8.300 nan 0.000 0.495 382 D N 0.439 120.759 120.400 -0.133 0.000 2.342 382 D HA 0.254 4.901 4.640 0.012 0.000 0.243 382 D C -0.775 175.467 176.300 -0.097 0.000 1.019 382 D CA -0.299 53.639 54.000 -0.102 0.000 0.864 382 D CB 1.487 42.307 40.800 0.034 0.000 1.315 382 D HN -0.098 nan 8.370 nan 0.000 0.468 383 D N 1.361 121.720 120.400 -0.068 0.000 2.472 383 D HA 0.101 4.748 4.640 0.012 0.000 0.237 383 D C -0.084 176.217 176.300 0.002 0.000 1.141 383 D CA 0.312 54.296 54.000 -0.026 0.000 0.875 383 D CB 0.758 41.576 40.800 0.030 0.000 1.192 383 D HN 0.262 nan 8.370 nan 0.000 0.450 384 I N 0.950 121.516 120.570 -0.008 0.000 2.465 384 I HA 0.555 4.732 4.170 0.012 0.000 0.291 384 I C -1.322 174.790 176.117 -0.009 0.000 1.014 384 I CA -0.629 60.668 61.300 -0.006 0.000 1.093 384 I CB 1.465 39.447 38.000 -0.031 0.000 1.267 384 I HN 0.352 nan 8.210 nan 0.000 0.431 385 A N 7.403 130.214 122.820 -0.016 0.000 2.488 385 A HA 0.775 5.103 4.320 0.012 0.000 0.295 385 A C -1.975 175.544 177.584 -0.107 0.000 1.045 385 A CA -0.529 51.489 52.037 -0.031 0.000 0.703 385 A CB 1.172 20.179 19.000 0.011 0.000 1.271 385 A HN 0.987 nan 8.150 nan 0.000 0.400 386 L N 0.364 121.485 121.223 -0.169 0.000 2.388 386 L HA 1.003 5.350 4.340 0.012 0.000 0.264 386 L C -1.239 175.531 176.870 -0.167 0.000 0.998 386 L CA -0.961 53.684 54.840 -0.324 0.000 0.817 386 L CB 1.783 43.423 42.059 -0.698 0.000 1.338 386 L HN 0.642 nan 8.230 nan 0.000 0.414 387 L N 2.931 124.068 121.223 -0.144 0.000 2.381 387 L HA 0.829 5.176 4.340 0.012 0.000 0.274 387 L C -1.305 175.504 176.870 -0.101 0.000 0.988 387 L CA -0.394 54.409 54.840 -0.061 0.000 0.824 387 L CB 2.081 44.147 42.059 0.013 0.000 1.263 387 L HN 0.532 nan 8.230 nan 0.000 0.410 388 V N 5.987 125.819 119.914 -0.136 0.000 2.409 388 V HA 0.469 4.596 4.120 0.012 0.000 0.291 388 V C -0.610 175.320 176.094 -0.273 0.000 1.020 388 V CA -0.577 61.628 62.300 -0.159 0.000 0.848 388 V CB 1.548 33.287 31.823 -0.139 0.000 0.990 388 V HN 0.667 nan 8.190 nan 0.000 0.430 389 L N 6.150 127.176 121.223 -0.329 0.000 2.287 389 L HA 0.844 5.192 4.340 0.012 0.000 0.287 389 L C 0.083 176.739 176.870 -0.357 0.000 1.022 389 L CA 0.399 54.907 54.840 -0.554 0.000 0.814 389 L CB 1.561 43.185 42.059 -0.724 0.000 1.217 389 L HN 0.776 nan 8.230 nan 0.000 0.420 390 S N 5.001 120.480 115.700 -0.367 0.000 2.549 390 S HA 0.805 5.283 4.470 0.012 0.000 0.280 390 S C -0.815 173.652 174.600 -0.220 0.000 1.109 390 S CA -0.944 57.124 58.200 -0.220 0.000 0.905 390 S CB 2.030 65.139 63.200 -0.152 0.000 1.081 390 S HN 0.833 nan 8.310 nan 0.000 0.477 391 R N 1.805 122.220 120.500 -0.142 0.000 2.533 391 R HA 0.558 4.906 4.340 0.012 0.000 0.288 391 R C -1.701 174.557 176.300 -0.071 0.000 1.039 391 R CA -0.266 55.762 56.100 -0.121 0.000 0.909 391 R CB 1.114 31.342 30.300 -0.120 0.000 1.195 391 R HN 1.058 nan 8.270 nan 0.000 0.438 392 N N 0.000 118.662 118.700 -0.063 0.000 1.763 392 N HA 0.000 4.747 4.740 0.012 0.000 0.220 392 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 392 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 392 N HN 0.000 nan 8.380 nan 0.000 0.667