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 3i2d_1_A DATA FIRST_RESID 159 DATA SEQUENCE TNPDASSSSS SFAVPTIHFK ESPFYKIQRL IPELVMNVEV TGGRGMCSAK DATA SEQUENCE FKLSKADYNL LSNPNSKHRL YLFSGMINPL GSRGNEPIQF PFPNELRCNN DATA SEQUENCE VQIKDNIRGF KSKPGTAKPA DLTPHLKPYT QQNNVELIYA FTTKEYKLFG DATA SEQUENCE YIVEMITPEQ LLEKVLQHPK IIKQATLLYL KKTLREDEXX XXXXTSTIMS DATA SEQUENCE LQCPISYTRM KYPSKSINCK HLQCFDALWF LHSQLQIPTW QCPVCQIDIA DATA SEQUENCE LENLAISEFV DDILQNCQKN VEQVELTSDG KWTAIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 159 T HA 0.000 nan 4.350 nan 0.000 0.228 159 T C 0.000 174.698 174.700 -0.003 0.000 1.109 159 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 159 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 160 N N 0.563 119.261 118.700 -0.003 0.000 2.815 160 N HA 0.569 5.309 4.740 -0.000 0.000 0.253 160 N C -3.451 172.056 175.510 -0.004 0.000 1.202 160 N CA -1.550 51.497 53.050 -0.004 0.000 0.925 160 N CB 0.770 39.254 38.487 -0.004 0.000 1.622 160 N HN 0.428 nan 8.380 nan 0.000 0.497 161 P HA 0.197 nan 4.420 nan 0.000 0.269 161 P C -0.530 176.767 177.300 -0.005 0.000 1.263 161 P CA 0.056 63.153 63.100 -0.005 0.000 0.813 161 P CB 0.734 32.431 31.700 -0.006 0.000 0.868 162 D N 2.559 122.957 120.400 -0.004 0.000 2.182 162 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 162 D C 0.954 177.252 176.300 -0.004 0.000 0.986 162 D CA 1.268 55.266 54.000 -0.004 0.000 0.847 162 D CB -0.089 40.709 40.800 -0.003 0.000 0.942 162 D HN 0.454 nan 8.370 nan 0.000 0.467 163 A N 0.228 123.045 122.820 -0.004 0.000 2.412 163 A HA 0.571 4.890 4.320 -0.000 0.000 0.334 163 A C 0.173 177.754 177.584 -0.006 0.000 1.419 163 A CA -0.418 51.616 52.037 -0.005 0.000 0.930 163 A CB 0.697 19.695 19.000 -0.004 0.000 1.149 163 A HN -0.024 nan 8.150 nan 0.000 0.515 164 S N 0.241 115.938 115.700 -0.006 0.000 3.137 164 S HA 0.755 5.225 4.470 -0.000 0.000 0.292 164 S C 1.109 175.704 174.600 -0.008 0.000 1.041 164 S CA 0.157 58.352 58.200 -0.007 0.000 0.956 164 S CB 1.359 64.554 63.200 -0.008 0.000 1.360 164 S HN 1.257 nan 8.310 nan 0.000 0.690 165 S N -0.807 114.888 115.700 -0.009 0.000 2.660 165 S HA 0.281 4.750 4.470 -0.000 0.000 0.262 165 S C 0.171 174.764 174.600 -0.012 0.000 1.006 165 S CA 0.479 58.674 58.200 -0.010 0.000 1.174 165 S CB -0.335 62.859 63.200 -0.009 0.000 0.939 165 S HN 0.979 nan 8.310 nan 0.000 0.438 166 S N 0.437 116.129 115.700 -0.013 0.000 2.776 166 S HA 0.684 5.154 4.470 -0.000 0.000 0.292 166 S C 0.650 175.240 174.600 -0.017 0.000 1.187 166 S CA 0.232 58.423 58.200 -0.016 0.000 0.834 166 S CB 0.866 64.056 63.200 -0.017 0.000 1.199 166 S HN 0.205 nan 8.310 nan 0.000 0.514 167 S N 0.551 116.238 115.700 -0.021 0.000 2.399 167 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 167 S C 1.776 176.363 174.600 -0.022 0.000 1.022 167 S CA 1.899 60.085 58.200 -0.023 0.000 0.983 167 S CB -1.118 62.064 63.200 -0.030 0.000 0.803 167 S HN 0.661 nan 8.310 nan 0.000 0.480 168 S N 1.200 116.888 115.700 -0.021 0.000 2.407 168 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 168 S C 0.964 175.554 174.600 -0.016 0.000 1.036 168 S CA 1.193 59.382 58.200 -0.019 0.000 1.013 168 S CB -0.259 62.931 63.200 -0.017 0.000 0.820 168 S HN 0.751 nan 8.310 nan 0.000 0.476 169 S N -0.214 115.478 115.700 -0.014 0.000 2.406 169 S HA 0.737 5.207 4.470 -0.000 0.000 0.224 169 S C -0.292 174.301 174.600 -0.012 0.000 1.426 169 S CA -0.719 57.474 58.200 -0.012 0.000 1.179 169 S CB 0.081 63.274 63.200 -0.010 0.000 1.042 169 S HN 0.414 nan 8.310 nan 0.000 0.479 170 F N -0.033 119.909 119.950 -0.012 0.000 2.125 170 F HA 0.940 5.467 4.527 -0.000 0.000 0.207 170 F C -0.380 175.413 175.800 -0.011 0.000 1.321 170 F CA -0.851 57.142 58.000 -0.012 0.000 1.188 170 F CB -0.103 38.889 39.000 -0.014 0.000 2.015 170 F HN 1.165 nan 8.300 nan 0.000 0.118 171 A N 0.050 122.863 122.820 -0.011 0.000 2.508 171 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 171 A C -0.774 176.804 177.584 -0.010 0.000 1.036 171 A CA 0.180 52.212 52.037 -0.010 0.000 0.957 171 A CB 0.310 19.306 19.000 -0.007 0.000 1.428 171 A HN 2.397 nan 8.150 nan 0.000 0.393 172 V N 2.056 121.963 119.914 -0.012 0.000 4.436 172 V HA -0.128 3.992 4.120 -0.000 0.000 0.401 172 V C -1.856 174.228 176.094 -0.017 0.000 0.653 172 V CA 0.115 62.407 62.300 -0.013 0.000 1.676 172 V CB -1.670 30.149 31.823 -0.006 0.000 2.052 172 V HN 1.083 nan 8.190 nan 0.000 0.484 173 P HA 0.128 nan 4.420 nan 0.000 0.262 173 P C 0.417 177.695 177.300 -0.036 0.000 1.182 173 P CA 0.595 63.675 63.100 -0.032 0.000 0.761 173 P CB 0.794 32.473 31.700 -0.035 0.000 0.795 174 T N 3.521 118.051 114.554 -0.040 0.000 2.928 174 T HA 0.139 4.489 4.350 -0.000 0.000 0.305 174 T C 0.619 175.271 174.700 -0.080 0.000 1.035 174 T CA -0.464 61.610 62.100 -0.043 0.000 1.145 174 T CB -0.364 68.480 68.868 -0.040 0.000 0.963 174 T HN 0.210 nan 8.240 nan 0.000 0.545 175 I N 4.524 125.025 120.570 -0.114 0.000 2.648 175 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 175 I C 0.249 176.165 176.117 -0.335 0.000 1.153 175 I CA 0.151 61.295 61.300 -0.260 0.000 1.426 175 I CB 0.281 38.087 38.000 -0.324 0.000 1.381 175 I HN 0.747 nan 8.210 nan 0.000 0.571 176 H N 6.743 125.519 119.070 -0.490 0.000 3.240 176 H HA 0.383 4.939 4.556 -0.000 0.000 0.326 176 H C -1.133 173.956 175.328 -0.398 0.000 1.015 176 H CA -0.655 55.147 56.048 -0.411 0.000 1.504 176 H CB 0.593 30.218 29.762 -0.229 0.000 1.754 176 H HN 0.262 nan 8.280 nan 0.000 0.505 177 F N 3.149 122.793 119.950 -0.510 0.000 2.518 177 F HA 0.148 4.675 4.527 -0.000 0.000 0.359 177 F C 1.173 176.754 175.800 -0.365 0.000 1.118 177 F CA -0.084 57.725 58.000 -0.318 0.000 1.287 177 F CB 0.585 39.469 39.000 -0.194 0.000 1.132 177 F HN 0.326 nan 8.300 nan 0.000 0.587 178 K N 3.070 123.501 120.400 0.051 0.000 2.491 178 K HA -0.033 4.287 4.320 -0.000 0.000 0.279 178 K C -0.043 176.574 176.600 0.029 0.000 1.026 178 K CA 0.262 56.565 56.287 0.027 0.000 1.070 178 K CB 0.249 32.805 32.500 0.093 0.000 0.887 178 K HN 0.628 nan 8.250 nan 0.000 0.481 179 E N 0.740 120.912 120.200 -0.047 0.000 2.369 179 E HA 0.146 4.496 4.350 -0.000 0.000 0.255 179 E C -0.411 176.117 176.600 -0.120 0.000 1.172 179 E CA -0.279 56.072 56.400 -0.081 0.000 0.932 179 E CB 1.296 30.940 29.700 -0.092 0.000 1.040 179 E HN 0.367 nan 8.360 nan 0.000 0.454 180 S N 0.434 115.975 115.700 -0.265 0.000 2.547 180 S HA 0.315 4.784 4.470 -0.000 0.000 0.281 180 S C -2.246 172.160 174.600 -0.324 0.000 1.118 180 S CA -1.564 56.495 58.200 -0.236 0.000 0.947 180 S CB 1.271 64.337 63.200 -0.223 0.000 1.053 180 S HN 0.327 nan 8.310 nan 0.000 0.482 181 P HA 0.118 nan 4.420 nan 0.000 0.242 181 P C 0.605 177.643 177.300 -0.435 0.000 1.197 181 P CA 0.470 63.323 63.100 -0.411 0.000 0.765 181 P CB -0.180 31.214 31.700 -0.510 0.000 0.936 182 F N -0.202 119.732 119.950 -0.028 0.000 2.789 182 F HA 0.104 4.631 4.527 -0.000 0.000 0.300 182 F C 0.816 176.715 175.800 0.165 0.000 1.132 182 F CA -0.147 57.892 58.000 0.066 0.000 1.404 182 F CB -0.008 39.073 39.000 0.136 0.000 1.114 182 F HN -0.068 nan 8.300 nan 0.000 0.584 183 Y N -1.856 118.593 120.300 0.248 0.000 2.552 183 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 183 Y C -1.238 174.690 175.900 0.047 0.000 1.094 183 Y CA -2.708 55.471 58.100 0.131 0.000 1.028 183 Y CB 0.800 39.368 38.460 0.181 0.000 1.321 183 Y HN -0.234 nan 8.280 nan 0.000 0.456 184 K N 3.467 124.000 120.400 0.222 0.000 2.463 184 K HA 0.581 4.901 4.320 -0.000 0.000 0.255 184 K C -1.333 175.298 176.600 0.051 0.000 0.942 184 K CA -0.691 55.655 56.287 0.098 0.000 0.814 184 K CB 1.307 33.815 32.500 0.014 0.000 1.122 184 K HN 0.875 nan 8.250 nan 0.000 0.425 185 I N 4.611 125.171 120.570 -0.017 0.000 2.581 185 I HA -0.084 4.086 4.170 -0.000 0.000 0.285 185 I C 1.184 177.233 176.117 -0.113 0.000 1.129 185 I CA 0.485 61.674 61.300 -0.185 0.000 1.397 185 I CB 1.008 38.678 38.000 -0.551 0.000 1.399 185 I HN 0.792 nan 8.210 nan 0.000 0.537 186 Q N 4.540 124.322 119.800 -0.029 0.000 2.389 186 Q HA 0.204 4.543 4.340 -0.000 0.000 0.201 186 Q C 0.438 176.476 176.000 0.062 0.000 0.956 186 Q CA 0.390 56.212 55.803 0.031 0.000 0.871 186 Q CB 0.701 29.493 28.738 0.092 0.000 0.990 186 Q HN 0.491 nan 8.270 nan 0.000 0.554 187 R N -0.059 120.512 120.500 0.120 0.000 2.744 187 R HA 0.481 4.821 4.340 -0.000 0.000 0.279 187 R C -1.886 174.581 176.300 0.279 0.000 0.977 187 R CA -0.546 55.648 56.100 0.158 0.000 0.906 187 R CB 1.664 32.036 30.300 0.120 0.000 1.197 187 R HN 0.115 nan 8.270 nan 0.000 0.463 188 L N 4.299 125.679 121.223 0.262 0.000 2.282 188 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 188 L C -0.843 176.068 176.870 0.069 0.000 1.033 188 L CA -0.217 54.751 54.840 0.213 0.000 0.807 188 L CB 0.975 43.147 42.059 0.189 0.000 1.209 188 L HN 0.650 nan 8.230 nan 0.000 0.423 189 I N 8.870 129.431 120.570 -0.015 0.000 2.278 189 I HA 0.174 4.344 4.170 -0.000 0.000 0.296 189 I C -1.056 175.010 176.117 -0.085 0.000 1.121 189 I CA -1.486 59.782 61.300 -0.053 0.000 1.267 189 I CB 0.748 38.653 38.000 -0.159 0.000 1.447 189 I HN 0.645 nan 8.210 nan 0.000 0.509 190 P HA -0.273 nan 4.420 nan 0.000 0.217 190 P C 0.899 178.177 177.300 -0.037 0.000 1.158 190 P CA 1.807 64.899 63.100 -0.013 0.000 0.887 190 P CB 0.132 31.843 31.700 0.019 0.000 0.792 191 E N -0.142 120.046 120.200 -0.020 0.000 2.204 191 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 191 E C 1.418 177.982 176.600 -0.061 0.000 0.990 191 E CA 0.306 56.708 56.400 0.003 0.000 0.821 191 E CB -0.563 29.201 29.700 0.107 0.000 0.750 191 E HN 0.332 nan 8.360 nan 0.000 0.477 192 L N 2.531 123.639 121.223 -0.190 0.000 2.480 192 L HA 0.132 4.472 4.340 -0.000 0.000 0.243 192 L C -0.993 175.743 176.870 -0.224 0.000 1.315 192 L CA -0.278 54.401 54.840 -0.267 0.000 1.231 192 L CB 0.355 42.122 42.059 -0.486 0.000 1.444 192 L HN -0.087 nan 8.230 nan 0.000 0.409 193 V N 2.598 122.394 119.914 -0.197 0.000 2.532 193 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 193 V C -0.059 175.897 176.094 -0.231 0.000 1.036 193 V CA -0.424 61.695 62.300 -0.302 0.000 0.876 193 V CB 1.792 33.435 31.823 -0.300 0.000 1.012 193 V HN 0.498 nan 8.190 nan 0.000 0.432 194 M N 3.601 123.054 119.600 -0.244 0.000 2.761 194 M HA 0.650 5.130 4.480 -0.000 0.000 0.305 194 M C -0.707 175.494 176.300 -0.165 0.000 1.235 194 M CA -0.678 54.532 55.300 -0.150 0.000 0.850 194 M CB 2.266 34.816 32.600 -0.084 0.000 1.744 194 M HN 0.451 nan 8.290 nan 0.000 0.480 195 N N 0.339 118.981 118.700 -0.097 0.000 2.238 195 N HA 0.554 5.294 4.740 -0.000 0.000 0.302 195 N C -1.739 173.725 175.510 -0.077 0.000 1.072 195 N CA -0.444 52.556 53.050 -0.084 0.000 0.792 195 N CB 2.941 41.395 38.487 -0.055 0.000 1.425 195 N HN 0.280 nan 8.380 nan 0.000 0.478 196 V N 1.817 121.649 119.914 -0.138 0.000 2.370 196 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 196 V C 0.355 176.353 176.094 -0.159 0.000 1.023 196 V CA -0.536 61.537 62.300 -0.379 0.000 0.857 196 V CB 1.478 32.939 31.823 -0.603 0.000 0.985 196 V HN 0.579 nan 8.190 nan 0.000 0.443 197 E N 2.486 122.669 120.200 -0.029 0.000 2.280 197 E HA 0.495 4.845 4.350 -0.000 0.000 0.261 197 E C -0.968 175.721 176.600 0.148 0.000 1.088 197 E CA -0.783 55.674 56.400 0.095 0.000 0.915 197 E CB 1.981 31.770 29.700 0.147 0.000 1.141 197 E HN 0.437 nan 8.360 nan 0.000 0.433 198 V N 1.514 121.503 119.914 0.125 0.000 2.432 198 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 198 V C 0.161 176.344 176.094 0.149 0.000 1.046 198 V CA 0.198 62.580 62.300 0.137 0.000 0.945 198 V CB 0.887 32.765 31.823 0.092 0.000 0.992 198 V HN 0.608 nan 8.190 nan 0.000 0.471 199 T N 2.936 117.598 114.554 0.181 0.000 2.923 199 T HA 0.554 4.904 4.350 -0.000 0.000 0.311 199 T C 0.823 175.625 174.700 0.171 0.000 1.183 199 T CA 0.220 62.408 62.100 0.147 0.000 1.020 199 T CB 1.805 70.745 68.868 0.121 0.000 1.165 199 T HN 0.701 nan 8.240 nan 0.000 0.482 200 G N 1.397 110.292 108.800 0.158 0.000 3.042 200 G HA2 0.497 4.457 3.960 -0.000 0.000 0.212 200 G HA3 0.497 4.457 3.960 -0.000 0.000 0.212 200 G C 0.660 175.759 174.900 0.331 0.000 1.166 200 G CA 0.397 45.633 45.100 0.227 0.000 0.767 200 G HN 0.984 nan 8.290 nan 0.000 0.546 201 G N -0.535 108.371 108.800 0.177 0.000 3.211 201 G HA2 0.519 4.479 3.960 -0.000 0.000 0.167 201 G HA3 0.519 4.479 3.960 -0.000 0.000 0.167 201 G C -0.509 174.286 174.900 -0.175 0.000 1.212 201 G CA -0.984 44.176 45.100 0.099 0.000 0.928 201 G HN 0.286 nan 8.290 nan 0.000 0.607 202 R N -0.886 119.477 120.500 -0.228 0.000 2.500 202 R HA 0.578 4.918 4.340 -0.000 0.000 0.275 202 R C -0.046 176.018 176.300 -0.393 0.000 1.051 202 R CA 0.423 56.302 56.100 -0.369 0.000 1.088 202 R CB 1.019 31.149 30.300 -0.283 0.000 1.063 202 R HN 0.777 nan 8.270 nan 0.000 0.511 203 G N 1.969 110.353 108.800 -0.693 0.000 2.623 203 G HA2 0.547 4.506 3.960 -0.000 0.000 0.290 203 G HA3 0.547 4.506 3.960 -0.000 0.000 0.290 203 G C -1.418 172.832 174.900 -1.084 0.000 1.437 203 G CA -0.782 43.834 45.100 -0.806 0.000 0.798 203 G HN 0.668 nan 8.290 nan 0.000 0.488 204 M N -1.163 118.099 119.600 -0.563 0.000 2.643 204 M HA 0.691 5.170 4.480 -0.000 0.000 0.276 204 M C -1.112 175.236 176.300 0.079 0.000 1.200 204 M CA -0.977 54.196 55.300 -0.211 0.000 0.863 204 M CB 1.826 34.328 32.600 -0.164 0.000 1.711 204 M HN 1.110 nan 8.290 nan 0.000 0.492 205 C N 0.326 119.721 119.300 0.158 0.000 2.626 205 C HA 1.020 5.479 4.460 -0.000 0.000 0.310 205 C C -0.030 174.998 174.990 0.063 0.000 1.191 205 C CA -0.271 58.812 59.018 0.109 0.000 1.517 205 C CB 1.005 28.813 27.740 0.114 0.000 2.102 205 C HN 1.124 nan 8.230 nan 0.000 0.479 206 S N 1.268 116.994 115.700 0.042 0.000 2.671 206 S HA 1.000 5.470 4.470 -0.000 0.000 0.299 206 S C -0.684 173.946 174.600 0.051 0.000 1.116 206 S CA -0.151 58.076 58.200 0.044 0.000 0.912 206 S CB 1.766 64.984 63.200 0.030 0.000 1.130 206 S HN 2.489 nan 8.310 nan 0.000 0.501 207 A N 0.690 123.561 122.820 0.085 0.000 2.566 207 A HA 0.753 5.072 4.320 -0.000 0.000 0.297 207 A C -1.486 176.216 177.584 0.197 0.000 1.059 207 A CA -0.935 51.175 52.037 0.122 0.000 0.691 207 A CB 1.317 20.383 19.000 0.110 0.000 1.282 207 A HN 0.740 nan 8.150 nan 0.000 0.401 208 K N 0.738 121.247 120.400 0.182 0.000 2.324 208 K HA 0.787 5.106 4.320 -0.000 0.000 0.253 208 K C -1.448 175.283 176.600 0.218 0.000 0.932 208 K CA -0.399 55.957 56.287 0.114 0.000 0.799 208 K CB 2.144 34.657 32.500 0.022 0.000 1.154 208 K HN 0.770 nan 8.250 nan 0.000 0.425 209 F N -1.073 118.876 119.950 -0.002 0.000 2.665 209 F HA 0.515 5.041 4.527 -0.000 0.000 0.308 209 F C -1.380 174.416 175.800 -0.007 0.000 1.112 209 F CA -1.186 56.812 58.000 -0.003 0.000 0.972 209 F CB 1.336 40.340 39.000 0.007 0.000 1.295 209 F HN 0.099 nan 8.300 nan 0.000 0.440 210 K N 3.311 123.707 120.400 -0.006 0.000 2.270 210 K HA 0.558 4.877 4.320 -0.000 0.000 0.255 210 K C -1.085 175.536 176.600 0.035 0.000 0.936 210 K CA -0.873 55.356 56.287 -0.096 0.000 0.809 210 K CB 2.517 34.946 32.500 -0.119 0.000 1.131 210 K HN 0.697 nan 8.250 nan 0.000 0.427 211 L N 3.112 124.351 121.223 0.026 0.000 2.361 211 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 211 L C 1.078 177.929 176.870 -0.031 0.000 1.113 211 L CA -0.099 54.810 54.840 0.115 0.000 0.849 211 L CB 0.772 42.990 42.059 0.264 0.000 1.155 211 L HN 0.795 nan 8.230 nan 0.000 0.452 212 S N 3.319 119.044 115.700 0.041 0.000 2.617 212 S HA 0.037 4.507 4.470 -0.000 0.000 0.255 212 S C 1.069 175.742 174.600 0.123 0.000 1.318 212 S CA -0.267 57.945 58.200 0.020 0.000 0.978 212 S CB 1.070 64.309 63.200 0.065 0.000 0.961 212 S HN 0.729 nan 8.310 nan 0.000 0.582 213 K N 0.574 121.094 120.400 0.201 0.000 1.969 213 K HA -0.147 4.173 4.320 -0.000 0.000 0.216 213 K C 2.415 179.185 176.600 0.283 0.000 1.048 213 K CA 1.472 57.995 56.287 0.394 0.000 0.948 213 K CB -1.171 31.487 32.500 0.264 0.000 0.726 213 K HN 0.765 nan 8.250 nan 0.000 0.442 214 A N 1.552 124.471 122.820 0.165 0.000 1.958 214 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 214 A C 1.722 179.368 177.584 0.103 0.000 1.178 214 A CA 2.340 54.442 52.037 0.108 0.000 0.642 214 A CB -0.702 18.343 19.000 0.076 0.000 0.816 214 A HN 0.525 nan 8.150 nan 0.000 0.453 215 D N -1.876 118.605 120.400 0.134 0.000 2.084 215 D HA -0.114 4.525 4.640 -0.000 0.000 0.199 215 D C 1.722 178.102 176.300 0.133 0.000 0.981 215 D CA 1.445 55.517 54.000 0.120 0.000 0.841 215 D CB -0.794 40.089 40.800 0.138 0.000 0.997 215 D HN 0.526 nan 8.370 nan 0.000 0.454 216 Y N 2.380 122.762 120.300 0.137 0.000 2.332 216 Y HA -0.283 4.266 4.550 -0.000 0.000 0.283 216 Y C 1.603 177.578 175.900 0.125 0.000 1.186 216 Y CA 1.529 59.732 58.100 0.171 0.000 1.266 216 Y CB -0.430 38.229 38.460 0.332 0.000 0.973 216 Y HN 0.081 nan 8.280 nan 0.000 0.548 217 N N -0.099 118.657 118.700 0.094 0.000 2.048 217 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 217 N C 1.744 177.177 175.510 -0.128 0.000 1.061 217 N CA 1.630 54.679 53.050 -0.002 0.000 0.849 217 N CB -0.565 37.936 38.487 0.022 0.000 1.044 217 N HN 0.249 nan 8.380 nan 0.000 0.429 218 L N 1.187 122.306 121.223 -0.173 0.000 2.123 218 L HA -0.248 4.092 4.340 -0.000 0.000 0.217 218 L C 2.199 178.983 176.870 -0.143 0.000 1.081 218 L CA 1.321 55.972 54.840 -0.314 0.000 0.772 218 L CB -0.961 40.797 42.059 -0.500 0.000 0.890 218 L HN 0.285 nan 8.230 nan 0.000 0.437 219 L N -0.667 120.469 121.223 -0.145 0.000 2.209 219 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 219 L C 2.856 179.600 176.870 -0.211 0.000 1.094 219 L CA 0.872 55.629 54.840 -0.139 0.000 0.790 219 L CB -0.681 41.283 42.059 -0.158 0.000 0.932 219 L HN 0.361 nan 8.230 nan 0.000 0.447 220 S N 0.493 115.985 115.700 -0.347 0.000 2.404 220 S HA -0.233 4.237 4.470 -0.000 0.000 0.216 220 S C 1.034 175.581 174.600 -0.089 0.000 1.039 220 S CA 0.526 58.560 58.200 -0.278 0.000 1.062 220 S CB -1.000 62.069 63.200 -0.218 0.000 1.046 220 S HN 0.463 nan 8.310 nan 0.000 0.415 221 N N 3.653 122.323 118.700 -0.049 0.000 1.946 221 N HA -0.070 4.670 4.740 -0.000 0.000 0.299 221 N C -1.230 174.279 175.510 -0.003 0.000 1.227 221 N CA 0.233 53.276 53.050 -0.012 0.000 0.812 221 N CB 0.444 38.928 38.487 -0.005 0.000 1.038 221 N HN 0.238 nan 8.380 nan 0.000 0.485 222 P HA -0.132 nan 4.420 nan 0.000 0.219 222 P C -0.448 176.861 177.300 0.014 0.000 1.150 222 P CA 1.520 64.626 63.100 0.010 0.000 0.814 222 P CB 0.157 31.864 31.700 0.012 0.000 0.787 223 N N 0.100 118.811 118.700 0.018 0.000 2.458 223 N HA 0.105 4.845 4.740 -0.000 0.000 0.274 223 N C -0.221 175.312 175.510 0.039 0.000 1.242 223 N CA -0.204 52.860 53.050 0.025 0.000 0.904 223 N CB 0.365 38.866 38.487 0.023 0.000 1.206 223 N HN 0.119 nan 8.380 nan 0.000 0.510 224 S N 0.027 115.754 115.700 0.044 0.000 2.523 224 S HA 0.224 4.693 4.470 -0.000 0.000 0.275 224 S C 0.598 175.258 174.600 0.100 0.000 1.281 224 S CA -0.512 57.742 58.200 0.090 0.000 1.050 224 S CB 1.614 64.857 63.200 0.073 0.000 0.937 224 S HN 0.133 nan 8.310 nan 0.000 0.492 225 K N 1.910 122.388 120.400 0.130 0.000 2.708 225 K HA 0.149 4.469 4.320 -0.000 0.000 0.219 225 K C -0.698 175.781 176.600 -0.202 0.000 1.068 225 K CA 0.004 56.279 56.287 -0.019 0.000 1.212 225 K CB -0.208 32.253 32.500 -0.065 0.000 0.978 225 K HN 0.672 nan 8.250 nan 0.000 0.475 226 H N 0.012 119.062 119.070 -0.033 0.000 2.622 226 H HA 0.465 5.021 4.556 -0.000 0.000 0.363 226 H C -0.302 174.978 175.328 -0.081 0.000 1.151 226 H CA -0.634 55.378 56.048 -0.059 0.000 1.184 226 H CB 1.280 31.016 29.762 -0.043 0.000 1.643 226 H HN -0.074 nan 8.280 nan 0.000 0.531 227 R N 1.500 121.965 120.500 -0.058 0.000 2.707 227 R HA 0.313 4.653 4.340 -0.000 0.000 0.272 227 R C -1.361 174.892 176.300 -0.079 0.000 1.011 227 R CA -1.029 55.021 56.100 -0.082 0.000 0.893 227 R CB 2.528 32.736 30.300 -0.154 0.000 1.233 227 R HN 0.445 nan 8.270 nan 0.000 0.464 228 L N 3.178 124.446 121.223 0.075 0.000 2.259 228 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 228 L C -1.192 175.867 176.870 0.315 0.000 1.051 228 L CA -0.461 54.466 54.840 0.146 0.000 0.824 228 L CB 0.149 42.294 42.059 0.143 0.000 1.206 228 L HN 0.474 nan 8.230 nan 0.000 0.429 229 Y N 4.273 124.607 120.300 0.057 0.000 2.361 229 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 229 Y C -0.021 175.908 175.900 0.047 0.000 1.101 229 Y CA -1.359 56.719 58.100 -0.036 0.000 1.137 229 Y CB 1.931 40.292 38.460 -0.166 0.000 1.207 229 Y HN 0.418 nan 8.280 nan 0.000 0.463 230 L N 4.145 125.396 121.223 0.047 0.000 2.296 230 L HA 0.596 4.936 4.340 -0.000 0.000 0.286 230 L C -1.588 175.302 176.870 0.033 0.000 1.023 230 L CA -0.475 54.436 54.840 0.118 0.000 0.812 230 L CB 0.191 42.323 42.059 0.120 0.000 1.223 230 L HN 0.313 nan 8.230 nan 0.000 0.421 231 F N 2.544 122.485 119.950 -0.015 0.000 2.523 231 F HA 0.756 5.283 4.527 -0.000 0.000 0.329 231 F C 0.434 175.991 175.800 -0.406 0.000 1.061 231 F CA -0.388 57.438 58.000 -0.290 0.000 0.967 231 F CB 2.171 40.683 39.000 -0.814 0.000 1.218 231 F HN 0.478 nan 8.300 nan 0.000 0.480 232 S N 0.064 115.495 115.700 -0.448 0.000 2.540 232 S HA 0.872 5.342 4.470 -0.000 0.000 0.275 232 S C -0.780 173.912 174.600 0.153 0.000 1.123 232 S CA -0.286 57.653 58.200 -0.436 0.000 0.907 232 S CB 1.528 63.758 63.200 -1.617 0.000 1.081 232 S HN 1.089 nan 8.310 nan 0.000 0.476 233 G N 2.572 111.608 108.800 0.394 0.000 2.692 233 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 233 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 233 G C -1.380 173.644 174.900 0.207 0.000 1.423 233 G CA -0.846 44.510 45.100 0.426 0.000 0.843 233 G HN 0.704 nan 8.290 nan 0.000 0.486 234 M N 0.724 120.335 119.600 0.019 0.000 2.274 234 M HA 0.290 4.769 4.480 -0.000 0.000 0.344 234 M C 0.924 177.153 176.300 -0.119 0.000 1.161 234 M CA -0.590 54.564 55.300 -0.242 0.000 1.126 234 M CB 1.522 33.915 32.600 -0.346 0.000 1.522 234 M HN 0.372 nan 8.290 nan 0.000 0.461 235 I N 1.235 121.722 120.570 -0.138 0.000 2.439 235 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 235 I C 0.741 176.814 176.117 -0.074 0.000 1.139 235 I CA 1.255 62.513 61.300 -0.071 0.000 1.438 235 I CB -0.312 37.651 38.000 -0.061 0.000 1.085 235 I HN 0.595 nan 8.210 nan 0.000 0.427 236 N N 1.560 120.198 118.700 -0.102 0.000 2.841 236 N HA 0.257 4.997 4.740 -0.000 0.000 0.257 236 N C -2.499 172.963 175.510 -0.081 0.000 1.396 236 N CA -0.926 52.078 53.050 -0.076 0.000 0.823 236 N CB 1.306 39.754 38.487 -0.065 0.000 1.162 236 N HN 0.096 nan 8.380 nan 0.000 0.503 237 P HA 0.134 nan 4.420 nan 0.000 0.274 237 P C 1.165 178.449 177.300 -0.027 0.000 1.246 237 P CA -0.570 62.502 63.100 -0.047 0.000 0.795 237 P CB 1.666 33.349 31.700 -0.029 0.000 1.006 238 L N 1.079 122.295 121.223 -0.011 0.000 1.989 238 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 238 L C 2.216 179.086 176.870 -0.000 0.000 1.071 238 L CA 2.698 57.537 54.840 -0.002 0.000 0.749 238 L CB -1.748 40.318 42.059 0.011 0.000 0.890 238 L HN 0.594 nan 8.230 nan 0.000 0.431 239 G N -2.146 106.657 108.800 0.005 0.000 2.803 239 G HA2 0.186 4.146 3.960 -0.000 0.000 0.177 239 G HA3 0.186 4.146 3.960 -0.000 0.000 0.177 239 G C -0.185 174.711 174.900 -0.007 0.000 1.629 239 G CA 0.340 45.443 45.100 0.004 0.000 1.077 239 G HN 0.273 nan 8.290 nan 0.000 0.556 240 S N -1.682 114.013 115.700 -0.008 0.000 2.509 240 S HA 0.370 4.840 4.470 -0.000 0.000 0.297 240 S C 1.249 175.828 174.600 -0.034 0.000 1.118 240 S CA -0.544 57.645 58.200 -0.019 0.000 1.074 240 S CB 1.623 64.814 63.200 -0.015 0.000 1.038 240 S HN 0.433 nan 8.310 nan 0.000 0.498 241 R N 2.529 123.000 120.500 -0.048 0.000 2.189 241 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 241 R C 2.105 178.350 176.300 -0.092 0.000 1.074 241 R CA 1.088 57.140 56.100 -0.080 0.000 0.991 241 R CB -0.444 29.813 30.300 -0.072 0.000 0.883 241 R HN 0.784 nan 8.270 nan 0.000 0.457 242 G N -0.052 108.718 108.800 -0.050 0.000 2.534 242 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 242 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 242 G C 0.756 175.676 174.900 0.033 0.000 1.128 242 G CA 0.186 45.273 45.100 -0.020 0.000 0.784 242 G HN 0.299 nan 8.290 nan 0.000 0.542 243 N N 0.007 118.706 118.700 -0.003 0.000 2.610 243 N HA 0.124 4.864 4.740 -0.000 0.000 0.307 243 N C -0.662 174.840 175.510 -0.012 0.000 1.813 243 N CA -0.319 52.739 53.050 0.013 0.000 0.901 243 N CB 0.408 38.910 38.487 0.024 0.000 1.354 243 N HN 0.103 nan 8.380 nan 0.000 0.491 244 E N 1.740 121.890 120.200 -0.084 0.000 2.608 244 E HA 0.029 4.379 4.350 -0.000 0.000 0.259 244 E C -2.470 174.204 176.600 0.122 0.000 0.951 244 E CA -0.727 55.633 56.400 -0.066 0.000 0.945 244 E CB 0.651 30.135 29.700 -0.359 0.000 0.916 244 E HN 0.224 nan 8.360 nan 0.000 0.477 245 P HA 0.206 nan 4.420 nan 0.000 0.286 245 P C -0.670 176.835 177.300 0.343 0.000 1.261 245 P CA -0.282 62.951 63.100 0.221 0.000 0.821 245 P CB 0.697 32.491 31.700 0.156 0.000 1.013 246 I N 2.624 123.393 120.570 0.333 0.000 2.436 246 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 246 I C 0.674 176.949 176.117 0.263 0.000 1.083 246 I CA 0.668 62.149 61.300 0.301 0.000 1.372 246 I CB -0.151 37.953 38.000 0.174 0.000 1.408 246 I HN 0.260 nan 8.210 nan 0.000 0.516 247 Q N 6.766 126.733 119.800 0.278 0.000 2.309 247 Q HA 0.377 4.717 4.340 -0.000 0.000 0.254 247 Q C -1.557 174.606 176.000 0.271 0.000 0.938 247 Q CA -0.600 55.385 55.803 0.303 0.000 0.789 247 Q CB 1.481 30.395 28.738 0.295 0.000 1.313 247 Q HN 0.407 nan 8.270 nan 0.000 0.438 248 F N 4.349 124.346 119.950 0.077 0.000 2.371 248 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 248 F C -1.670 173.990 175.800 -0.233 0.000 1.107 248 F CA -1.802 56.147 58.000 -0.087 0.000 1.137 248 F CB 0.645 39.598 39.000 -0.079 0.000 1.214 248 F HN 0.380 nan 8.300 nan 0.000 0.536 249 P HA 0.118 nan 4.420 nan 0.000 0.275 249 P C -1.140 176.162 177.300 0.003 0.000 1.228 249 P CA -0.015 62.781 63.100 -0.506 0.000 0.786 249 P CB 0.887 32.040 31.700 -0.911 0.000 0.927 250 F N 4.469 124.410 119.950 -0.016 0.000 2.495 250 F HA 0.522 5.048 4.527 -0.000 0.000 0.327 250 F C -2.158 173.692 175.800 0.083 0.000 1.103 250 F CA -2.412 55.611 58.000 0.039 0.000 0.949 250 F CB 1.723 40.760 39.000 0.062 0.000 1.142 250 F HN 0.213 nan 8.300 nan 0.000 0.457 251 P HA 0.352 nan 4.420 nan 0.000 0.278 251 P C -1.935 175.129 177.300 -0.393 0.000 1.258 251 P CA -0.438 62.069 63.100 -0.988 0.000 0.811 251 P CB 1.778 32.978 31.700 -0.833 0.000 1.063 252 N N -1.523 116.985 118.700 -0.321 0.000 2.708 252 N HA 0.420 5.159 4.740 -0.000 0.000 0.257 252 N C -1.794 173.637 175.510 -0.131 0.000 1.373 252 N CA -0.873 52.093 53.050 -0.141 0.000 0.843 252 N CB 1.915 40.386 38.487 -0.027 0.000 1.503 252 N HN 0.490 nan 8.380 nan 0.000 0.504 253 E N 0.727 120.875 120.200 -0.087 0.000 2.281 253 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 253 E C -1.993 174.573 176.600 -0.055 0.000 0.893 253 E CA -0.807 55.541 56.400 -0.086 0.000 0.798 253 E CB 1.222 30.865 29.700 -0.095 0.000 1.245 253 E HN 0.595 nan 8.360 nan 0.000 0.410 254 L N 4.356 125.540 121.223 -0.064 0.000 2.295 254 L HA 0.581 4.920 4.340 -0.000 0.000 0.285 254 L C -1.012 175.823 176.870 -0.058 0.000 1.035 254 L CA -0.152 54.663 54.840 -0.041 0.000 0.806 254 L CB 1.134 43.161 42.059 -0.053 0.000 1.214 254 L HN 0.568 nan 8.230 nan 0.000 0.426 255 R N 3.520 123.998 120.500 -0.036 0.000 2.686 255 R HA 0.602 4.942 4.340 -0.000 0.000 0.283 255 R C -1.718 174.572 176.300 -0.017 0.000 0.978 255 R CA -0.641 55.427 56.100 -0.054 0.000 0.897 255 R CB 1.911 32.180 30.300 -0.052 0.000 1.192 255 R HN 0.688 nan 8.270 nan 0.000 0.457 256 C N 3.898 123.176 119.300 -0.037 0.000 2.346 256 C HA 0.343 4.803 4.460 -0.000 0.000 0.326 256 C C -0.534 174.464 174.990 0.014 0.000 1.224 256 C CA -0.525 58.516 59.018 0.038 0.000 1.408 256 C CB -0.174 27.632 27.740 0.109 0.000 2.089 256 C HN 0.972 nan 8.230 nan 0.000 0.456 257 N N 4.300 123.011 118.700 0.018 0.000 2.688 257 N HA -0.228 4.512 4.740 -0.000 0.000 0.258 257 N C 0.486 175.985 175.510 -0.017 0.000 1.016 257 N CA 1.613 54.661 53.050 -0.002 0.000 0.747 257 N CB -1.260 37.236 38.487 0.014 0.000 0.895 257 N HN 1.047 nan 8.380 nan 0.000 0.543 258 N N -2.587 116.095 118.700 -0.029 0.000 2.815 258 N HA -0.220 4.520 4.740 -0.000 0.000 0.247 258 N C -0.962 174.508 175.510 -0.067 0.000 1.030 258 N CA 1.519 54.544 53.050 -0.041 0.000 0.881 258 N CB -0.601 37.867 38.487 -0.030 0.000 1.134 258 N HN 0.309 nan 8.380 nan 0.000 0.582 259 V N 0.853 120.702 119.914 -0.107 0.000 2.435 259 V HA 0.320 4.440 4.120 -0.000 0.000 0.290 259 V C 0.611 176.565 176.094 -0.234 0.000 1.030 259 V CA -0.665 61.522 62.300 -0.187 0.000 0.881 259 V CB 1.726 33.363 31.823 -0.310 0.000 0.983 259 V HN 0.172 nan 8.190 nan 0.000 0.445 260 Q N 3.400 123.087 119.800 -0.187 0.000 2.296 260 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 260 Q C -0.870 175.010 176.000 -0.199 0.000 0.981 260 Q CA -0.262 55.445 55.803 -0.159 0.000 0.905 260 Q CB 0.817 29.490 28.738 -0.108 0.000 1.186 260 Q HN 0.692 nan 8.270 nan 0.000 0.399 261 I N 5.003 125.474 120.570 -0.166 0.000 2.291 261 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 261 I C 0.351 176.408 176.117 -0.100 0.000 1.064 261 I CA -0.274 60.951 61.300 -0.125 0.000 1.269 261 I CB 0.812 38.761 38.000 -0.084 0.000 1.418 261 I HN 0.492 nan 8.210 nan 0.000 0.485 262 K N 5.696 126.056 120.400 -0.067 0.000 2.414 262 K HA -0.006 4.314 4.320 -0.000 0.000 0.272 262 K C -0.069 176.472 176.600 -0.099 0.000 0.993 262 K CA -0.239 56.008 56.287 -0.067 0.000 0.964 262 K CB 0.582 33.061 32.500 -0.034 0.000 0.925 262 K HN 0.469 nan 8.250 nan 0.000 0.487 263 D N 3.418 123.747 120.400 -0.119 0.000 2.885 263 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 263 D C -0.680 175.542 176.300 -0.131 0.000 1.129 263 D CA 0.462 54.360 54.000 -0.171 0.000 0.991 263 D CB -0.389 40.305 40.800 -0.177 0.000 1.137 263 D HN 0.318 nan 8.370 nan 0.000 0.459 264 N N 1.644 120.279 118.700 -0.109 0.000 2.448 264 N HA 0.312 5.052 4.740 -0.000 0.000 0.279 264 N C -0.286 175.178 175.510 -0.077 0.000 1.025 264 N CA -0.366 52.641 53.050 -0.071 0.000 0.898 264 N CB 1.887 40.353 38.487 -0.035 0.000 1.303 264 N HN 0.179 nan 8.380 nan 0.000 0.495 265 I N -1.072 119.457 120.570 -0.070 0.000 3.445 265 I HA 0.514 4.683 4.170 -0.000 0.000 0.303 265 I C 1.764 177.915 176.117 0.058 0.000 1.129 265 I CA -1.076 60.195 61.300 -0.048 0.000 0.989 265 I CB 1.570 39.445 38.000 -0.208 0.000 1.314 265 I HN 0.276 nan 8.210 nan 0.000 0.488 266 R N 0.832 121.409 120.500 0.129 0.000 2.179 266 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 266 R C 1.194 177.526 176.300 0.054 0.000 1.119 266 R CA 2.872 59.042 56.100 0.117 0.000 0.915 266 R CB -0.719 29.690 30.300 0.181 0.000 0.870 266 R HN 0.988 nan 8.270 nan 0.000 0.432 267 G N -2.479 106.377 108.800 0.094 0.000 3.414 267 G HA2 0.275 4.235 3.960 -0.000 0.000 0.196 267 G HA3 0.275 4.235 3.960 -0.000 0.000 0.196 267 G C -0.497 174.413 174.900 0.017 0.000 1.486 267 G CA -0.105 44.906 45.100 -0.149 0.000 0.811 267 G HN 0.371 nan 8.290 nan 0.000 0.704 268 F N 0.550 120.450 119.950 -0.082 0.000 2.970 268 F HA -0.233 4.294 4.527 -0.000 0.000 0.251 268 F C 1.889 177.659 175.800 -0.051 0.000 0.993 268 F CA 1.036 59.012 58.000 -0.041 0.000 0.869 268 F CB -1.369 37.635 39.000 0.007 0.000 0.762 268 F HN 0.518 nan 8.300 nan 0.000 0.817 269 K N -0.718 119.690 120.400 0.014 0.000 2.418 269 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 269 K C 1.757 178.362 176.600 0.008 0.000 1.035 269 K CA 1.048 57.339 56.287 0.007 0.000 1.003 269 K CB -0.072 32.411 32.500 -0.027 0.000 0.793 269 K HN 0.385 nan 8.250 nan 0.000 0.494 270 S N 0.194 115.899 115.700 0.009 0.000 2.496 270 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 270 S C 0.400 175.024 174.600 0.040 0.000 0.996 270 S CA -0.277 57.930 58.200 0.011 0.000 0.927 270 S CB -0.067 63.130 63.200 -0.006 0.000 0.774 270 S HN 0.096 nan 8.310 nan 0.000 0.524 271 K N 3.398 123.844 120.400 0.077 0.000 2.183 271 K HA 0.430 4.750 4.320 -0.000 0.000 0.274 271 K C -2.675 173.947 176.600 0.037 0.000 1.009 271 K CA -2.406 53.928 56.287 0.079 0.000 0.888 271 K CB 1.025 33.606 32.500 0.135 0.000 1.078 271 K HN 0.234 nan 8.250 nan 0.000 0.459 272 P HA -0.037 nan 4.420 nan 0.000 0.271 272 P C 0.827 178.114 177.300 -0.021 0.000 1.244 272 P CA -0.048 63.048 63.100 -0.006 0.000 0.793 272 P CB 0.515 32.202 31.700 -0.021 0.000 0.984 273 G N 0.485 109.261 108.800 -0.040 0.000 2.450 273 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 273 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 273 G C 1.348 176.161 174.900 -0.145 0.000 1.130 273 G CA 1.438 46.472 45.100 -0.109 0.000 0.760 273 G HN 0.658 nan 8.290 nan 0.000 0.557 274 T N -1.853 112.691 114.554 -0.017 0.000 3.072 274 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 274 T C 1.767 176.568 174.700 0.168 0.000 1.127 274 T CA 1.175 63.330 62.100 0.093 0.000 1.107 274 T CB 0.113 69.092 68.868 0.185 0.000 0.910 274 T HN 0.356 nan 8.240 nan 0.000 0.513 275 A N 1.281 124.147 122.820 0.076 0.000 2.574 275 A HA 0.474 4.794 4.320 -0.000 0.000 0.283 275 A C 0.443 178.048 177.584 0.034 0.000 1.270 275 A CA -0.758 51.340 52.037 0.101 0.000 0.945 275 A CB -0.067 18.988 19.000 0.090 0.000 1.127 275 A HN 0.709 nan 8.150 nan 0.000 0.522 276 K N -0.397 119.964 120.400 -0.065 0.000 2.546 276 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 276 K C -3.511 172.860 176.600 -0.382 0.000 0.937 276 K CA -1.894 54.249 56.287 -0.240 0.000 0.833 276 K CB 2.114 34.450 32.500 -0.274 0.000 1.378 276 K HN -0.091 nan 8.250 nan 0.000 0.432 277 P HA 0.013 nan 4.420 nan 0.000 0.270 277 P C -0.836 175.995 177.300 -0.782 0.000 1.223 277 P CA -0.207 62.389 63.100 -0.841 0.000 0.785 277 P CB 0.801 31.561 31.700 -1.566 0.000 0.923 278 A N 1.356 123.812 122.820 -0.606 0.000 2.304 278 A HA 0.283 4.603 4.320 -0.000 0.000 0.323 278 A C -0.062 177.292 177.584 -0.384 0.000 1.195 278 A CA -0.503 51.246 52.037 -0.479 0.000 0.826 278 A CB 0.173 18.954 19.000 -0.364 0.000 1.184 278 A HN 0.467 nan 8.150 nan 0.000 0.496 279 D N 2.946 123.148 120.400 -0.329 0.000 2.352 279 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 279 D C 0.821 177.157 176.300 0.061 0.000 1.224 279 D CA 0.061 54.016 54.000 -0.075 0.000 0.879 279 D CB 0.562 41.351 40.800 -0.018 0.000 1.057 279 D HN 0.488 nan 8.370 nan 0.000 0.491 280 L N 2.397 123.696 121.223 0.127 0.000 2.307 280 L HA -0.060 4.279 4.340 -0.000 0.000 0.211 280 L C 2.314 179.288 176.870 0.173 0.000 1.099 280 L CA 0.285 55.233 54.840 0.179 0.000 0.816 280 L CB -0.452 41.721 42.059 0.189 0.000 0.952 280 L HN 0.317 nan 8.230 nan 0.000 0.455 281 T N 0.883 115.516 114.554 0.131 0.000 2.635 281 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 281 T C -0.454 174.234 174.700 -0.020 0.000 1.058 281 T CA 1.939 64.082 62.100 0.072 0.000 1.162 281 T CB -1.704 67.203 68.868 0.065 0.000 0.859 281 T HN 0.337 nan 8.240 nan 0.000 0.449 282 P HA -0.060 nan 4.420 nan 0.000 0.239 282 P C 0.329 177.327 177.300 -0.504 0.000 1.184 282 P CA 1.122 64.024 63.100 -0.329 0.000 0.760 282 P CB -0.050 31.399 31.700 -0.418 0.000 0.884 283 H N -1.481 117.627 119.070 0.062 0.000 2.785 283 H HA 0.298 4.854 4.556 -0.000 0.000 0.268 283 H C 0.922 176.291 175.328 0.070 0.000 1.153 283 H CA -0.532 55.550 56.048 0.056 0.000 1.111 283 H CB 0.377 30.166 29.762 0.044 0.000 1.633 283 H HN 0.155 nan 8.280 nan 0.000 0.576 284 L N 1.500 122.810 121.223 0.145 0.000 2.452 284 L HA 0.098 4.437 4.340 -0.000 0.000 0.267 284 L C 0.817 177.763 176.870 0.125 0.000 1.188 284 L CA 0.284 55.213 54.840 0.148 0.000 0.821 284 L CB 0.870 43.040 42.059 0.185 0.000 1.102 284 L HN -0.035 nan 8.230 nan 0.000 0.470 285 K N 2.022 122.469 120.400 0.078 0.000 2.098 285 K HA 0.355 4.675 4.320 -0.000 0.000 0.244 285 K C -2.290 174.364 176.600 0.091 0.000 1.014 285 K CA -1.623 54.697 56.287 0.054 0.000 0.917 285 K CB 0.436 32.926 32.500 -0.016 0.000 1.072 285 K HN 0.281 nan 8.250 nan 0.000 0.477 286 P HA -0.075 nan 4.420 nan 0.000 0.267 286 P C -0.027 177.169 177.300 -0.173 0.000 1.205 286 P CA 0.264 63.352 63.100 -0.020 0.000 0.765 286 P CB 0.212 31.906 31.700 -0.011 0.000 0.828 287 Y N 3.220 123.067 120.300 -0.754 0.000 2.031 287 Y HA -0.416 4.133 4.550 -0.000 0.000 0.169 287 Y C 1.158 176.867 175.900 -0.320 0.000 1.168 287 Y CA 2.908 60.506 58.100 -0.836 0.000 0.813 287 Y CB -1.782 36.233 38.460 -0.741 0.000 0.648 287 Y HN 0.405 nan 8.280 nan 0.000 0.607 288 T N 0.701 115.117 114.554 -0.229 0.000 3.162 288 T HA 0.444 4.794 4.350 -0.000 0.000 0.316 288 T C -0.536 174.081 174.700 -0.138 0.000 1.182 288 T CA -0.000 61.968 62.100 -0.219 0.000 1.015 288 T CB 0.555 69.396 68.868 -0.045 0.000 1.089 288 T HN 0.475 nan 8.240 nan 0.000 0.646 289 Q N 1.892 121.594 119.800 -0.164 0.000 2.613 289 Q HA 0.100 4.440 4.340 -0.000 0.000 0.231 289 Q C -1.029 174.878 176.000 -0.155 0.000 0.879 289 Q CA -0.435 55.295 55.803 -0.122 0.000 1.083 289 Q CB 1.415 30.101 28.738 -0.086 0.000 1.588 289 Q HN 0.799 nan 8.270 nan 0.000 0.500 290 Q N 3.123 122.832 119.800 -0.152 0.000 2.333 290 Q HA 0.057 4.397 4.340 -0.000 0.000 0.299 290 Q C -0.953 174.889 176.000 -0.263 0.000 1.067 290 Q CA 0.645 56.327 55.803 -0.202 0.000 0.943 290 Q CB 0.616 29.268 28.738 -0.143 0.000 1.233 290 Q HN 0.545 nan 8.270 nan 0.000 0.401 291 N N 3.092 121.505 118.700 -0.478 0.000 2.384 291 N HA 0.349 5.089 4.740 -0.000 0.000 0.301 291 N C -1.198 174.050 175.510 -0.435 0.000 1.133 291 N CA -0.501 52.209 53.050 -0.566 0.000 0.853 291 N CB 1.361 39.177 38.487 -1.118 0.000 1.241 291 N HN 0.572 nan 8.380 nan 0.000 0.502 292 N N 0.982 119.575 118.700 -0.179 0.000 2.410 292 N HA 0.320 5.059 4.740 -0.000 0.000 0.287 292 N C -1.629 173.930 175.510 0.081 0.000 1.044 292 N CA -0.238 52.797 53.050 -0.024 0.000 0.881 292 N CB 1.893 40.364 38.487 -0.028 0.000 1.405 292 N HN 0.109 nan 8.380 nan 0.000 0.490 293 V N 2.389 122.408 119.914 0.176 0.000 2.513 293 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 293 V C -0.122 176.029 176.094 0.095 0.000 1.035 293 V CA -0.653 61.745 62.300 0.164 0.000 0.889 293 V CB 1.825 33.786 31.823 0.229 0.000 0.988 293 V HN 0.613 nan 8.190 nan 0.000 0.440 294 E N 3.219 123.455 120.200 0.059 0.000 2.263 294 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 294 E C -1.901 174.721 176.600 0.038 0.000 0.884 294 E CA -0.773 55.651 56.400 0.039 0.000 0.766 294 E CB 2.184 31.890 29.700 0.011 0.000 1.196 294 E HN 0.571 nan 8.360 nan 0.000 0.416 295 L N 6.239 127.499 121.223 0.062 0.000 2.298 295 L HA 0.539 4.878 4.340 -0.000 0.000 0.284 295 L C -1.408 175.523 176.870 0.101 0.000 1.013 295 L CA -0.282 54.612 54.840 0.091 0.000 0.824 295 L CB 1.058 43.196 42.059 0.131 0.000 1.221 295 L HN 0.554 nan 8.230 nan 0.000 0.418 296 I N 6.514 127.100 120.570 0.026 0.000 2.339 296 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 296 I C -0.734 175.354 176.117 -0.049 0.000 0.994 296 I CA -0.656 60.594 61.300 -0.084 0.000 1.191 296 I CB 0.770 38.694 38.000 -0.128 0.000 1.343 296 I HN 0.647 nan 8.210 nan 0.000 0.458 297 Y N 4.819 125.024 120.300 -0.159 0.000 2.662 297 Y HA 0.961 5.511 4.550 -0.000 0.000 0.335 297 Y C -0.582 175.140 175.900 -0.297 0.000 1.066 297 Y CA -1.363 56.612 58.100 -0.209 0.000 1.116 297 Y CB 1.451 39.807 38.460 -0.174 0.000 1.308 297 Y HN 0.508 nan 8.280 nan 0.000 0.502 298 A N 0.465 123.153 122.820 -0.219 0.000 2.594 298 A HA 0.629 4.948 4.320 -0.000 0.000 0.296 298 A C -1.334 175.945 177.584 -0.508 0.000 1.061 298 A CA -0.952 50.683 52.037 -0.671 0.000 0.689 298 A CB -0.037 18.190 19.000 -1.288 0.000 1.280 298 A HN 1.230 nan 8.150 nan 0.000 0.406 299 F N 0.162 120.168 119.950 0.094 0.000 2.807 299 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 299 F C 0.976 176.863 175.800 0.144 0.000 1.024 299 F CA 0.750 58.811 58.000 0.102 0.000 1.008 299 F CB -1.967 37.079 39.000 0.077 0.000 1.142 299 F HN 0.756 nan 8.300 nan 0.000 0.829 300 T N -2.830 111.896 114.554 0.287 0.000 2.795 300 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 300 T C 0.844 175.680 174.700 0.225 0.000 0.980 300 T CA -0.032 62.229 62.100 0.268 0.000 1.012 300 T CB 1.915 70.932 68.868 0.249 0.000 0.936 300 T HN 0.346 nan 8.240 nan 0.000 0.457 301 T N -0.532 114.145 114.554 0.206 0.000 3.040 301 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 301 T C 0.416 175.169 174.700 0.088 0.000 1.058 301 T CA -0.211 61.970 62.100 0.135 0.000 0.988 301 T CB -0.068 68.868 68.868 0.114 0.000 0.993 301 T HN 0.655 nan 8.240 nan 0.000 0.519 302 K N 0.703 121.159 120.400 0.094 0.000 2.444 302 K HA 0.536 4.856 4.320 -0.000 0.000 0.252 302 K C -0.978 175.583 176.600 -0.065 0.000 0.993 302 K CA -0.824 55.431 56.287 -0.053 0.000 0.847 302 K CB 2.352 34.727 32.500 -0.208 0.000 1.340 302 K HN 0.127 nan 8.250 nan 0.000 0.446 303 E N 0.827 120.939 120.200 -0.147 0.000 2.277 303 E HA 0.296 4.646 4.350 -0.000 0.000 0.274 303 E C -1.180 175.292 176.600 -0.215 0.000 1.022 303 E CA -0.411 55.946 56.400 -0.073 0.000 0.853 303 E CB 0.853 30.524 29.700 -0.048 0.000 1.086 303 E HN 0.297 nan 8.360 nan 0.000 0.397 304 Y N 0.591 120.819 120.300 -0.120 0.000 2.545 304 Y HA 0.409 4.958 4.550 -0.000 0.000 0.348 304 Y C -0.145 175.682 175.900 -0.121 0.000 1.002 304 Y CA -0.932 57.102 58.100 -0.110 0.000 1.039 304 Y CB 1.795 40.157 38.460 -0.164 0.000 1.271 304 Y HN 0.264 nan 8.280 nan 0.000 0.467 305 K N 1.838 122.296 120.400 0.097 0.000 2.397 305 K HA 0.710 5.029 4.320 -0.000 0.000 0.253 305 K C -2.013 174.569 176.600 -0.029 0.000 0.932 305 K CA -0.616 55.650 56.287 -0.035 0.000 0.795 305 K CB 1.197 33.683 32.500 -0.024 0.000 1.159 305 K HN 0.541 nan 8.250 nan 0.000 0.424 306 L N 3.888 124.968 121.223 -0.240 0.000 2.334 306 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 306 L C -0.972 175.663 176.870 -0.391 0.000 1.020 306 L CA -0.307 54.434 54.840 -0.165 0.000 0.812 306 L CB 0.972 42.930 42.059 -0.168 0.000 1.264 306 L HN 0.498 nan 8.230 nan 0.000 0.439 307 F N -0.484 119.444 119.950 -0.036 0.000 2.578 307 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 307 F C 0.508 176.170 175.800 -0.231 0.000 1.094 307 F CA -0.957 56.923 58.000 -0.201 0.000 0.923 307 F CB 2.176 40.982 39.000 -0.323 0.000 1.230 307 F HN 0.418 nan 8.300 nan 0.000 0.450 308 G N 1.565 110.258 108.800 -0.177 0.000 2.370 308 G HA2 0.574 4.534 3.960 -0.000 0.000 0.317 308 G HA3 0.574 4.534 3.960 -0.000 0.000 0.317 308 G C -1.953 172.846 174.900 -0.169 0.000 1.162 308 G CA -0.366 44.657 45.100 -0.128 0.000 0.922 308 G HN 0.543 nan 8.290 nan 0.000 0.454 309 Y N 1.171 121.569 120.300 0.164 0.000 2.477 309 Y HA 0.437 4.987 4.550 -0.000 0.000 0.347 309 Y C 0.304 176.255 175.900 0.085 0.000 0.981 309 Y CA -0.985 57.180 58.100 0.109 0.000 1.033 309 Y CB 2.733 41.240 38.460 0.079 0.000 1.245 309 Y HN 0.312 nan 8.280 nan 0.000 0.455 310 I N 4.873 125.583 120.570 0.233 0.000 2.325 310 I HA 0.300 4.469 4.170 -0.000 0.000 0.291 310 I C -0.391 175.782 176.117 0.092 0.000 1.019 310 I CA -0.598 60.781 61.300 0.132 0.000 1.302 310 I CB 0.510 38.587 38.000 0.129 0.000 1.401 310 I HN 0.337 nan 8.210 nan 0.000 0.485 311 V N 2.951 122.840 119.914 -0.042 0.000 2.919 311 V HA 0.565 4.685 4.120 -0.000 0.000 0.316 311 V C -0.427 175.557 176.094 -0.184 0.000 1.077 311 V CA -0.781 61.451 62.300 -0.113 0.000 0.977 311 V CB 1.907 33.581 31.823 -0.248 0.000 1.039 311 V HN 0.778 nan 8.190 nan 0.000 0.441 312 E N 3.353 123.449 120.200 -0.173 0.000 2.134 312 E HA 0.384 4.734 4.350 -0.000 0.000 0.278 312 E C -0.574 175.927 176.600 -0.165 0.000 0.959 312 E CA -0.897 55.290 56.400 -0.355 0.000 0.783 312 E CB 1.256 30.758 29.700 -0.329 0.000 1.095 312 E HN 0.735 nan 8.360 nan 0.000 0.399 313 M N 4.732 124.227 119.600 -0.176 0.000 2.246 313 M HA 0.196 4.676 4.480 -0.000 0.000 0.350 313 M C -0.097 176.216 176.300 0.021 0.000 1.406 313 M CA 0.355 55.652 55.300 -0.005 0.000 1.089 313 M CB -0.129 32.468 32.600 -0.005 0.000 1.782 313 M HN 0.516 nan 8.290 nan 0.000 0.457 314 I N 2.024 122.663 120.570 0.114 0.000 2.377 314 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 314 I C 0.608 176.818 176.117 0.154 0.000 0.987 314 I CA -0.422 60.926 61.300 0.079 0.000 1.185 314 I CB 2.039 40.056 38.000 0.029 0.000 1.341 314 I HN 0.545 nan 8.210 nan 0.000 0.455 315 T N 7.053 121.659 114.554 0.087 0.000 2.913 315 T HA 0.206 4.556 4.350 -0.000 0.000 0.287 315 T C -1.645 173.096 174.700 0.069 0.000 1.008 315 T CA -1.358 60.789 62.100 0.079 0.000 1.067 315 T CB 1.779 70.665 68.868 0.029 0.000 0.996 315 T HN 0.345 nan 8.240 nan 0.000 0.513 316 P HA -0.146 nan 4.420 nan 0.000 0.215 316 P C 1.453 178.706 177.300 -0.078 0.000 1.157 316 P CA 1.024 64.068 63.100 -0.093 0.000 0.874 316 P CB 0.182 31.444 31.700 -0.729 0.000 0.790 317 E N -0.147 120.017 120.200 -0.061 0.000 2.204 317 E HA -0.180 4.169 4.350 -0.000 0.000 0.194 317 E C 1.878 178.454 176.600 -0.039 0.000 0.989 317 E CA 1.018 57.393 56.400 -0.043 0.000 0.824 317 E CB -0.948 28.748 29.700 -0.006 0.000 0.756 317 E HN 0.456 nan 8.360 nan 0.000 0.477 318 Q N 0.635 120.423 119.800 -0.021 0.000 2.046 318 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 318 Q C 2.562 178.543 176.000 -0.030 0.000 0.975 318 Q CA 0.938 56.730 55.803 -0.018 0.000 0.836 318 Q CB -0.120 28.613 28.738 -0.008 0.000 0.896 318 Q HN 0.284 nan 8.270 nan 0.000 0.428 319 L N 0.557 121.759 121.223 -0.035 0.000 2.131 319 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 319 L C 2.435 179.286 176.870 -0.031 0.000 1.092 319 L CA 0.472 55.286 54.840 -0.044 0.000 0.759 319 L CB -0.453 41.566 42.059 -0.066 0.000 0.903 319 L HN 0.270 nan 8.230 nan 0.000 0.435 320 L N 0.238 121.430 121.223 -0.052 0.000 2.079 320 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 320 L C 2.372 179.189 176.870 -0.089 0.000 1.081 320 L CA 1.734 56.511 54.840 -0.104 0.000 0.752 320 L CB -0.426 41.499 42.059 -0.223 0.000 0.896 320 L HN 0.124 nan 8.230 nan 0.000 0.433 321 E N 0.037 120.201 120.200 -0.060 0.000 2.110 321 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 321 E C 2.160 178.755 176.600 -0.008 0.000 0.988 321 E CA 1.378 57.760 56.400 -0.030 0.000 0.804 321 E CB -0.088 29.601 29.700 -0.018 0.000 0.745 321 E HN 0.489 nan 8.360 nan 0.000 0.458 322 K N -0.567 119.828 120.400 -0.008 0.000 2.097 322 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 322 K C 2.018 178.641 176.600 0.038 0.000 1.050 322 K CA 1.189 57.483 56.287 0.012 0.000 0.938 322 K CB 0.011 32.510 32.500 -0.002 0.000 0.718 322 K HN 0.040 nan 8.250 nan 0.000 0.442 323 V N 1.795 121.719 119.914 0.016 0.000 2.358 323 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 323 V C 2.128 178.248 176.094 0.042 0.000 1.047 323 V CA 1.456 63.763 62.300 0.012 0.000 1.035 323 V CB -0.380 31.435 31.823 -0.013 0.000 0.658 323 V HN 0.278 nan 8.190 nan 0.000 0.452 324 L N 0.007 121.247 121.223 0.028 0.000 2.275 324 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 324 L C 2.400 179.309 176.870 0.064 0.000 1.119 324 L CA 1.476 56.347 54.840 0.053 0.000 0.790 324 L CB -0.439 41.649 42.059 0.048 0.000 0.919 324 L HN 0.434 nan 8.230 nan 0.000 0.443 325 Q N -0.496 119.341 119.800 0.062 0.000 2.320 325 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 325 Q C 0.375 176.418 176.000 0.072 0.000 0.910 325 Q CA -0.093 55.741 55.803 0.051 0.000 0.946 325 Q CB 0.343 29.099 28.738 0.031 0.000 1.062 325 Q HN 0.374 nan 8.270 nan 0.000 0.503 326 H N 1.023 120.089 119.070 -0.006 0.000 2.473 326 H HA 0.331 4.887 4.556 -0.000 0.000 0.327 326 H C -2.500 172.823 175.328 -0.009 0.000 1.105 326 H CA -2.120 53.922 56.048 -0.010 0.000 1.280 326 H CB 1.265 31.020 29.762 -0.012 0.000 1.450 326 H HN 0.002 nan 8.280 nan 0.000 0.492 327 P HA -0.097 nan 4.420 nan 0.000 0.257 327 P C -0.221 177.175 177.300 0.160 0.000 1.162 327 P CA 0.440 63.509 63.100 -0.052 0.000 0.762 327 P CB 0.353 31.937 31.700 -0.194 0.000 0.753 328 K N 3.646 124.107 120.400 0.101 0.000 2.143 328 K HA 0.257 4.576 4.320 -0.000 0.000 0.239 328 K C -0.090 176.551 176.600 0.068 0.000 1.048 328 K CA -0.472 55.869 56.287 0.090 0.000 0.867 328 K CB 0.351 32.881 32.500 0.051 0.000 1.088 328 K HN 0.257 nan 8.250 nan 0.000 0.510 329 I N 2.357 122.947 120.570 0.034 0.000 2.287 329 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 329 I C 0.536 176.670 176.117 0.028 0.000 1.069 329 I CA -0.899 60.410 61.300 0.015 0.000 1.237 329 I CB 0.424 38.407 38.000 -0.029 0.000 1.418 329 I HN 0.556 nan 8.210 nan 0.000 0.481 330 I N 3.317 123.907 120.570 0.033 0.000 2.892 330 I HA 0.075 4.244 4.170 -0.000 0.000 0.287 330 I C 1.121 177.276 176.117 0.063 0.000 1.205 330 I CA -0.315 61.013 61.300 0.046 0.000 1.409 330 I CB 0.616 38.637 38.000 0.035 0.000 1.367 330 I HN 0.616 nan 8.210 nan 0.000 0.597 331 K N 2.896 123.358 120.400 0.103 0.000 2.074 331 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 331 K C 1.864 178.507 176.600 0.072 0.000 1.048 331 K CA 1.929 58.311 56.287 0.157 0.000 0.926 331 K CB -0.305 32.329 32.500 0.223 0.000 0.713 331 K HN 0.638 nan 8.250 nan 0.000 0.444 332 Q N 0.504 120.336 119.800 0.053 0.000 2.077 332 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 332 Q C 2.124 178.128 176.000 0.006 0.000 0.989 332 Q CA 2.087 57.906 55.803 0.027 0.000 0.853 332 Q CB -0.530 28.224 28.738 0.026 0.000 0.907 332 Q HN 0.422 nan 8.270 nan 0.000 0.418 333 A N -0.306 122.518 122.820 0.008 0.000 1.865 333 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 333 A C 2.317 179.894 177.584 -0.011 0.000 1.191 333 A CA 2.136 54.175 52.037 0.003 0.000 0.623 333 A CB -1.168 17.831 19.000 -0.002 0.000 0.826 333 A HN 0.422 nan 8.150 nan 0.000 0.444 334 T N 0.449 114.969 114.554 -0.056 0.000 2.759 334 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 334 T C 1.786 176.373 174.700 -0.189 0.000 1.042 334 T CA 1.454 63.466 62.100 -0.147 0.000 1.140 334 T CB -0.375 68.338 68.868 -0.259 0.000 0.864 334 T HN 0.348 nan 8.240 nan 0.000 0.455 335 L N 0.189 121.304 121.223 -0.180 0.000 2.056 335 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 335 L C 2.481 179.311 176.870 -0.067 0.000 1.078 335 L CA 1.070 55.820 54.840 -0.149 0.000 0.749 335 L CB -0.470 41.545 42.059 -0.073 0.000 0.901 335 L HN 0.280 nan 8.230 nan 0.000 0.433 336 L N -1.632 119.575 121.223 -0.026 0.000 2.046 336 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 336 L C 2.584 179.446 176.870 -0.012 0.000 1.077 336 L CA 1.438 56.271 54.840 -0.013 0.000 0.747 336 L CB -0.568 41.494 42.059 0.006 0.000 0.896 336 L HN 0.236 nan 8.230 nan 0.000 0.432 337 Y N 0.433 120.682 120.300 -0.084 0.000 2.163 337 Y HA -0.293 4.257 4.550 -0.000 0.000 0.288 337 Y C 2.420 178.273 175.900 -0.079 0.000 1.136 337 Y CA 1.550 59.605 58.100 -0.075 0.000 1.147 337 Y CB -0.151 38.258 38.460 -0.085 0.000 0.987 337 Y HN 0.031 nan 8.280 nan 0.000 0.509 338 L N 0.855 122.102 121.223 0.040 0.000 2.189 338 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 338 L C 1.945 178.763 176.870 -0.087 0.000 1.097 338 L CA 1.917 56.740 54.840 -0.029 0.000 0.764 338 L CB -0.526 41.472 42.059 -0.102 0.000 0.900 338 L HN 0.159 nan 8.230 nan 0.000 0.436 339 K N -0.801 119.541 120.400 -0.096 0.000 2.098 339 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 339 K C 2.125 178.650 176.600 -0.125 0.000 1.051 339 K CA 1.034 57.270 56.287 -0.086 0.000 0.957 339 K CB -0.122 32.342 32.500 -0.060 0.000 0.738 339 K HN 0.239 nan 8.250 nan 0.000 0.447 340 K N 0.857 121.146 120.400 -0.186 0.000 2.063 340 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 340 K C 1.773 178.216 176.600 -0.262 0.000 1.048 340 K CA 1.709 57.862 56.287 -0.224 0.000 0.928 340 K CB -0.020 32.303 32.500 -0.295 0.000 0.713 340 K HN 0.013 nan 8.250 nan 0.000 0.442 341 T N 1.951 116.291 114.554 -0.357 0.000 2.588 341 T HA -0.117 4.233 4.350 -0.000 0.000 0.261 341 T C 1.695 176.320 174.700 -0.125 0.000 1.069 341 T CA 1.498 63.438 62.100 -0.266 0.000 1.172 341 T CB -0.278 68.455 68.868 -0.225 0.000 0.863 341 T HN 0.188 nan 8.240 nan 0.000 0.408 342 L N 0.763 121.933 121.223 -0.088 0.000 2.456 342 L HA -0.159 4.181 4.340 -0.000 0.000 0.225 342 L C 2.762 179.605 176.870 -0.045 0.000 1.142 342 L CA 1.019 55.831 54.840 -0.047 0.000 0.796 342 L CB -0.481 41.560 42.059 -0.030 0.000 0.920 342 L HN 0.227 nan 8.230 nan 0.000 0.446 343 R N 0.327 120.789 120.500 -0.063 0.000 2.055 343 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 343 R C 0.456 176.731 176.300 -0.040 0.000 1.143 343 R CA 0.593 56.663 56.100 -0.050 0.000 0.945 343 R CB -0.121 30.144 30.300 -0.058 0.000 0.841 343 R HN 0.204 nan 8.270 nan 0.000 0.429 344 E N 1.664 121.836 120.200 -0.047 0.000 2.168 344 E HA -0.005 4.344 4.350 -0.000 0.000 0.254 344 E C -1.008 175.579 176.600 -0.023 0.000 1.228 344 E CA 0.531 56.911 56.400 -0.033 0.000 0.956 344 E CB 0.379 30.058 29.700 -0.036 0.000 1.031 344 E HN 0.127 nan 8.360 nan 0.000 0.441 345 D N 0.932 121.322 120.400 -0.016 0.000 2.808 345 D HA 0.319 4.959 4.640 -0.000 0.000 0.249 345 D C -0.161 176.135 176.300 -0.006 0.000 1.151 345 D CA -0.591 53.403 54.000 -0.009 0.000 1.089 345 D CB 0.983 41.778 40.800 -0.008 0.000 1.295 345 D HN 0.096 nan 8.370 nan 0.000 0.631 354 S N -0.031 115.686 115.700 0.027 0.000 2.570 354 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 354 S C -1.285 173.342 174.600 0.044 0.000 1.149 354 S CA -0.764 57.461 58.200 0.041 0.000 0.837 354 S CB 2.110 65.339 63.200 0.049 0.000 1.124 354 S HN 0.754 nan 8.310 nan 0.000 0.465 355 T N 1.924 116.513 114.554 0.058 0.000 2.885 355 T HA 0.655 5.005 4.350 -0.000 0.000 0.285 355 T C -0.823 173.921 174.700 0.074 0.000 1.019 355 T CA -0.448 61.688 62.100 0.060 0.000 1.010 355 T CB 0.857 69.763 68.868 0.064 0.000 1.022 355 T HN 0.552 nan 8.240 nan 0.000 0.466 356 I N 2.691 123.300 120.570 0.064 0.000 2.354 356 I HA 0.487 4.656 4.170 -0.000 0.000 0.292 356 I C -0.082 176.071 176.117 0.060 0.000 0.989 356 I CA -0.416 60.923 61.300 0.064 0.000 1.188 356 I CB 1.317 39.347 38.000 0.050 0.000 1.342 356 I HN 0.524 nan 8.210 nan 0.000 0.457 357 M N 4.895 124.534 119.600 0.065 0.000 2.456 357 M HA 0.565 5.045 4.480 -0.000 0.000 0.324 357 M C -0.550 175.764 176.300 0.024 0.000 1.124 357 M CA -0.299 55.032 55.300 0.052 0.000 0.959 357 M CB 1.821 34.467 32.600 0.076 0.000 1.692 357 M HN 0.584 nan 8.290 nan 0.000 0.444 358 S N 2.865 118.569 115.700 0.007 0.000 2.585 358 S HA 0.493 4.962 4.470 -0.000 0.000 0.277 358 S C 0.477 175.054 174.600 -0.038 0.000 1.241 358 S CA -0.751 57.441 58.200 -0.013 0.000 1.041 358 S CB 0.803 63.993 63.200 -0.017 0.000 0.987 358 S HN 0.857 nan 8.310 nan 0.000 0.512 359 L N 2.646 123.837 121.223 -0.054 0.000 2.607 359 L HA 0.215 4.555 4.340 -0.000 0.000 0.228 359 L C 0.541 177.372 176.870 -0.066 0.000 1.123 359 L CA -0.008 54.784 54.840 -0.080 0.000 0.890 359 L CB -0.105 41.894 42.059 -0.100 0.000 1.103 359 L HN 0.528 nan 8.230 nan 0.000 0.468 360 Q N 0.130 119.896 119.800 -0.057 0.000 2.259 360 Q HA 0.151 4.491 4.340 -0.000 0.000 0.246 360 Q C -0.362 175.580 176.000 -0.096 0.000 0.920 360 Q CA -0.152 55.609 55.803 -0.070 0.000 0.895 360 Q CB 2.276 30.980 28.738 -0.057 0.000 1.220 360 Q HN 0.107 nan 8.270 nan 0.000 0.439 361 C N 3.668 122.889 119.300 -0.133 0.000 2.536 361 C HA 0.320 4.780 4.460 -0.000 0.000 0.396 361 C C -1.277 173.517 174.990 -0.327 0.000 1.279 361 C CA -1.498 57.433 59.018 -0.146 0.000 2.148 361 C CB 0.028 27.691 27.740 -0.128 0.000 2.584 361 C HN 0.625 nan 8.230 nan 0.000 0.579 362 P HA 0.069 nan 4.420 nan 0.000 0.231 362 P C 1.123 178.011 177.300 -0.687 0.000 1.168 362 P CA 1.125 63.930 63.100 -0.492 0.000 0.779 362 P CB 0.094 31.654 31.700 -0.233 0.000 0.844 363 I N -0.824 119.502 120.570 -0.407 0.000 2.429 363 I HA -0.102 4.068 4.170 -0.000 0.000 0.247 363 I C 2.035 177.888 176.117 -0.440 0.000 1.099 363 I CA 1.632 62.761 61.300 -0.285 0.000 1.422 363 I CB -0.399 37.588 38.000 -0.021 0.000 1.112 363 I HN 0.017 nan 8.210 nan 0.000 0.430 364 S N -1.024 114.274 115.700 -0.670 0.000 2.517 364 S HA -0.023 4.447 4.470 -0.000 0.000 0.214 364 S C 0.801 175.166 174.600 -0.392 0.000 0.991 364 S CA -0.218 57.407 58.200 -0.959 0.000 0.906 364 S CB -0.283 61.901 63.200 -1.694 0.000 0.789 364 S HN 0.442 nan 8.310 nan 0.000 0.513 365 Y N 1.419 121.532 120.300 -0.312 0.000 3.721 365 Y HA -0.216 4.334 4.550 -0.000 0.000 0.218 365 Y C 0.429 176.224 175.900 -0.176 0.000 1.188 365 Y CA 0.832 58.817 58.100 -0.192 0.000 1.607 365 Y CB -2.521 35.842 38.460 -0.163 0.000 1.496 365 Y HN 0.349 nan 8.280 nan 0.000 0.626 366 T N -1.258 113.215 114.554 -0.136 0.000 2.883 366 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 366 T C -0.303 174.355 174.700 -0.069 0.000 1.117 366 T CA -1.196 60.853 62.100 -0.085 0.000 1.006 366 T CB 1.786 70.597 68.868 -0.095 0.000 1.191 366 T HN 0.183 nan 8.240 nan 0.000 0.508 367 R N 1.563 122.045 120.500 -0.030 0.000 2.523 367 R HA 0.129 4.469 4.340 -0.000 0.000 0.281 367 R C -0.048 176.243 176.300 -0.016 0.000 0.969 367 R CA 0.617 56.700 56.100 -0.028 0.000 1.093 367 R CB -0.205 30.084 30.300 -0.019 0.000 0.917 367 R HN 0.554 nan 8.270 nan 0.000 0.408 368 M N 4.213 123.794 119.600 -0.032 0.000 2.228 368 M HA 0.112 4.591 4.480 -0.000 0.000 0.326 368 M C 1.144 177.415 176.300 -0.049 0.000 1.122 368 M CA 0.530 55.828 55.300 -0.005 0.000 1.161 368 M CB 1.221 33.806 32.600 -0.024 0.000 1.437 368 M HN 0.708 nan 8.290 nan 0.000 0.465 369 K N 0.744 121.110 120.400 -0.058 0.000 2.511 369 K HA 0.145 4.465 4.320 -0.000 0.000 0.206 369 K C -0.886 175.357 176.600 -0.595 0.000 1.333 369 K CA 0.308 56.406 56.287 -0.316 0.000 0.957 369 K CB 0.892 33.209 32.500 -0.306 0.000 1.172 369 K HN 0.623 nan 8.250 nan 0.000 0.547 370 Y N 1.718 122.037 120.300 0.032 0.000 2.628 370 Y HA 0.342 4.892 4.550 -0.000 0.000 0.354 370 Y C -2.658 173.208 175.900 -0.056 0.000 1.061 370 Y CA -2.699 55.401 58.100 -0.001 0.000 1.251 370 Y CB 1.114 39.594 38.460 0.032 0.000 1.098 370 Y HN -0.012 nan 8.280 nan 0.000 0.626 371 P HA 0.143 nan 4.420 nan 0.000 0.267 371 P C -0.231 176.954 177.300 -0.193 0.000 1.209 371 P CA 0.444 63.479 63.100 -0.109 0.000 0.763 371 P CB 1.046 32.682 31.700 -0.107 0.000 0.816 372 S N 1.929 117.372 115.700 -0.429 0.000 2.643 372 S HA 0.890 5.360 4.470 -0.000 0.000 0.270 372 S C -1.235 172.787 174.600 -0.964 0.000 1.166 372 S CA -0.951 56.908 58.200 -0.569 0.000 0.815 372 S CB 2.213 65.137 63.200 -0.460 0.000 1.139 372 S HN 0.586 nan 8.310 nan 0.000 0.472 373 K N -0.911 119.102 120.400 -0.646 0.000 2.870 373 K HA 0.492 4.812 4.320 -0.000 0.000 0.290 373 K C -1.057 175.418 176.600 -0.210 0.000 1.070 373 K CA -0.701 55.351 56.287 -0.392 0.000 0.843 373 K CB 0.984 33.323 32.500 -0.267 0.000 1.475 373 K HN 0.624 nan 8.250 nan 0.000 0.359 374 S N 0.563 116.212 115.700 -0.086 0.000 2.572 374 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 374 S C 1.537 176.064 174.600 -0.122 0.000 1.341 374 S CA -0.557 57.593 58.200 -0.084 0.000 1.043 374 S CB 0.007 63.196 63.200 -0.018 0.000 0.887 374 S HN 0.636 nan 8.310 nan 0.000 0.516 375 I N 1.859 122.370 120.570 -0.098 0.000 2.756 375 I HA -0.040 4.130 4.170 -0.000 0.000 0.262 375 I C 0.970 177.042 176.117 -0.074 0.000 1.225 375 I CA 1.087 62.341 61.300 -0.076 0.000 1.472 375 I CB -0.412 37.582 38.000 -0.011 0.000 1.094 375 I HN 0.407 nan 8.210 nan 0.000 0.454 376 N N 0.816 119.480 118.700 -0.060 0.000 2.398 376 N HA 0.093 4.833 4.740 -0.000 0.000 0.188 376 N C 0.062 175.529 175.510 -0.072 0.000 1.122 376 N CA 0.145 53.169 53.050 -0.043 0.000 0.866 376 N CB -0.260 38.222 38.487 -0.009 0.000 0.970 376 N HN 0.366 nan 8.380 nan 0.000 0.462 377 C N 1.584 120.794 119.300 -0.149 0.000 2.585 377 C HA 0.239 4.699 4.460 -0.000 0.000 0.406 377 C C 0.857 175.618 174.990 -0.383 0.000 1.312 377 C CA -0.511 58.348 59.018 -0.264 0.000 1.924 377 C CB -0.253 27.219 27.740 -0.447 0.000 2.578 377 C HN 0.146 nan 8.230 nan 0.000 0.580 378 K N 3.480 123.737 120.400 -0.239 0.000 2.319 378 K HA 0.410 4.730 4.320 -0.000 0.000 0.237 378 K C -0.464 176.036 176.600 -0.167 0.000 1.113 378 K CA 0.032 56.210 56.287 -0.181 0.000 1.072 378 K CB -0.176 32.384 32.500 0.100 0.000 1.734 378 K HN 0.980 nan 8.250 nan 0.000 0.429 379 H N -1.898 116.885 119.070 -0.477 0.000 2.961 379 H HA 0.138 4.694 4.556 -0.000 0.000 0.278 379 H C -0.532 174.583 175.328 -0.354 0.000 1.338 379 H CA -0.931 54.932 56.048 -0.308 0.000 1.373 379 H CB -0.285 29.436 29.762 -0.069 0.000 1.915 379 H HN 0.025 nan 8.280 nan 0.000 0.500 380 L N -0.111 121.101 121.223 -0.018 0.000 2.072 380 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 380 L C 1.122 178.047 176.870 0.091 0.000 1.079 380 L CA 1.499 56.335 54.840 -0.007 0.000 0.752 380 L CB -0.637 41.466 42.059 0.074 0.000 0.906 380 L HN 0.846 nan 8.230 nan 0.000 0.436 381 Q N -0.069 119.841 119.800 0.184 0.000 2.262 381 Q HA 0.004 4.344 4.340 -0.000 0.000 0.298 381 Q C -0.415 175.696 176.000 0.186 0.000 1.083 381 Q CA 0.468 56.350 55.803 0.131 0.000 0.962 381 Q CB 0.379 29.136 28.738 0.031 0.000 1.104 381 Q HN 0.349 nan 8.270 nan 0.000 0.376 382 C N 4.174 123.505 119.300 0.053 0.000 2.484 382 C HA 0.869 5.329 4.460 -0.000 0.000 0.409 382 C C -0.419 174.574 174.990 0.005 0.000 1.434 382 C CA -0.611 58.365 59.018 -0.070 0.000 1.913 382 C CB 0.341 27.970 27.740 -0.186 0.000 2.028 382 C HN 0.881 nan 8.230 nan 0.000 0.516 383 F N -1.363 118.577 119.950 -0.015 0.000 2.662 383 F HA 0.548 5.075 4.527 -0.000 0.000 0.312 383 F C -0.950 174.881 175.800 0.052 0.000 1.113 383 F CA -1.136 56.857 58.000 -0.012 0.000 0.951 383 F CB 0.454 39.438 39.000 -0.026 0.000 1.344 383 F HN 0.464 nan 8.300 nan 0.000 0.462 384 D N 1.312 121.918 120.400 0.343 0.000 2.339 384 D HA 0.449 5.088 4.640 -0.000 0.000 0.256 384 D C 1.067 177.659 176.300 0.487 0.000 1.214 384 D CA 0.347 54.566 54.000 0.364 0.000 0.877 384 D CB 1.714 42.789 40.800 0.458 0.000 1.111 384 D HN 0.836 nan 8.370 nan 0.000 0.478 385 A N 3.814 126.822 122.820 0.314 0.000 2.024 385 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 385 A C 1.827 179.595 177.584 0.307 0.000 1.164 385 A CA 0.839 53.060 52.037 0.306 0.000 0.643 385 A CB -0.432 18.634 19.000 0.110 0.000 0.806 385 A HN 0.660 nan 8.150 nan 0.000 0.451 386 L N -1.990 119.385 121.223 0.253 0.000 2.072 386 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 386 L C 2.093 179.098 176.870 0.225 0.000 1.079 386 L CA 1.669 56.599 54.840 0.150 0.000 0.752 386 L CB -0.703 41.408 42.059 0.088 0.000 0.906 386 L HN 0.570 nan 8.230 nan 0.000 0.436 387 W N -1.511 119.943 121.300 0.256 0.000 2.409 387 W HA -0.165 4.495 4.660 -0.000 0.000 0.299 387 W C 2.483 179.112 176.519 0.184 0.000 1.203 387 W CA 1.423 58.889 57.345 0.201 0.000 1.298 387 W CB -0.667 28.883 29.460 0.151 0.000 1.127 387 W HN 0.203 nan 8.180 nan 0.000 0.528 388 F N 0.682 120.831 119.950 0.332 0.000 2.120 388 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 388 F C 1.926 177.741 175.800 0.025 0.000 1.095 388 F CA 1.846 59.928 58.000 0.136 0.000 1.249 388 F CB -0.685 38.462 39.000 0.245 0.000 0.995 388 F HN -0.228 nan 8.300 nan 0.000 0.480 389 L N -0.998 120.267 121.223 0.069 0.000 2.156 389 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 389 L C 2.492 179.263 176.870 -0.165 0.000 1.095 389 L CA 0.897 55.709 54.840 -0.047 0.000 0.770 389 L CB -0.826 41.296 42.059 0.105 0.000 0.914 389 L HN 0.201 nan 8.230 nan 0.000 0.439 390 H N -1.687 117.300 119.070 -0.137 0.000 2.470 390 H HA -0.041 4.515 4.556 -0.000 0.000 0.289 390 H C 2.473 177.641 175.328 -0.268 0.000 1.033 390 H CA 1.330 57.240 56.048 -0.229 0.000 1.331 390 H CB 0.446 30.043 29.762 -0.275 0.000 1.414 390 H HN 0.225 nan 8.280 nan 0.000 0.545 391 S N 0.024 115.646 115.700 -0.131 0.000 2.371 391 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 391 S C 1.992 176.332 174.600 -0.435 0.000 1.029 391 S CA 0.667 58.742 58.200 -0.207 0.000 0.978 391 S CB 0.214 63.317 63.200 -0.162 0.000 0.833 391 S HN 0.311 nan 8.310 nan 0.000 0.466 392 Q N 0.829 120.230 119.800 -0.665 0.000 2.124 392 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 392 Q C 2.200 177.793 176.000 -0.677 0.000 0.977 392 Q CA 0.932 56.240 55.803 -0.825 0.000 0.850 392 Q CB -0.876 27.064 28.738 -1.331 0.000 0.901 392 Q HN 0.552 nan 8.270 nan 0.000 0.429 393 L N 0.901 121.591 121.223 -0.889 0.000 2.131 393 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 393 L C 1.937 178.259 176.870 -0.913 0.000 1.092 393 L CA 1.734 55.721 54.840 -1.421 0.000 0.759 393 L CB -0.248 40.912 42.059 -1.498 0.000 0.903 393 L HN 0.069 nan 8.230 nan 0.000 0.435 394 Q N -0.287 119.177 119.800 -0.561 0.000 2.165 394 Q HA 0.238 4.578 4.340 -0.000 0.000 0.197 394 Q C 0.548 176.375 176.000 -0.289 0.000 0.952 394 Q CA 1.014 56.600 55.803 -0.361 0.000 0.848 394 Q CB 0.507 29.114 28.738 -0.218 0.000 0.931 394 Q HN 0.538 nan 8.270 nan 0.000 0.470 395 I N 2.997 123.390 120.570 -0.295 0.000 2.698 395 I HA 0.170 4.340 4.170 -0.000 0.000 0.276 395 I C -2.364 173.596 176.117 -0.263 0.000 1.166 395 I CA -1.772 59.404 61.300 -0.207 0.000 1.101 395 I CB 1.932 39.842 38.000 -0.151 0.000 1.305 395 I HN -0.167 nan 8.210 nan 0.000 0.526 396 P HA 0.014 nan 4.420 nan 0.000 0.263 396 P C 0.776 178.035 177.300 -0.069 0.000 1.345 396 P CA 0.293 63.277 63.100 -0.192 0.000 1.119 396 P CB 0.387 32.161 31.700 0.123 0.000 1.363 397 T N -2.067 112.358 114.554 -0.214 0.000 3.018 397 T HA 0.027 4.377 4.350 -0.000 0.000 0.246 397 T C 0.397 175.161 174.700 0.106 0.000 1.026 397 T CA -0.131 61.950 62.100 -0.031 0.000 1.081 397 T CB -0.810 68.018 68.868 -0.067 0.000 0.970 397 T HN 0.263 nan 8.240 nan 0.000 0.475 398 W N 2.626 123.948 121.300 0.036 0.000 6.544 398 W HA -0.136 4.524 4.660 -0.000 0.000 0.423 398 W C -0.257 176.360 176.519 0.164 0.000 1.688 398 W CA -0.049 57.378 57.345 0.136 0.000 1.082 398 W CB -2.105 27.419 29.460 0.107 0.000 2.917 398 W HN 0.455 nan 8.180 nan 0.000 1.481 399 Q N 0.158 120.121 119.800 0.271 0.000 2.331 399 Q HA 0.397 4.737 4.340 -0.000 0.000 0.272 399 Q C -0.277 175.801 176.000 0.129 0.000 1.062 399 Q CA -1.107 54.803 55.803 0.179 0.000 0.806 399 Q CB 2.522 31.317 28.738 0.096 0.000 1.312 399 Q HN 0.232 nan 8.270 nan 0.000 0.431 400 C N 3.642 122.965 119.300 0.038 0.000 2.634 400 C HA 0.131 4.591 4.460 -0.000 0.000 0.418 400 C C -1.208 173.692 174.990 -0.150 0.000 1.373 400 C CA -1.107 57.835 59.018 -0.127 0.000 1.756 400 C CB 0.024 27.786 27.740 0.037 0.000 2.589 400 C HN 0.695 nan 8.230 nan 0.000 0.602 401 P HA -0.060 nan 4.420 nan 0.000 0.223 401 P C 1.269 178.478 177.300 -0.152 0.000 1.151 401 P CA 0.993 63.965 63.100 -0.213 0.000 0.787 401 P CB 0.099 31.622 31.700 -0.296 0.000 0.788 402 V N -0.391 119.430 119.914 -0.154 0.000 2.436 402 V HA -0.107 4.013 4.120 -0.000 0.000 0.240 402 V C 2.272 178.243 176.094 -0.205 0.000 1.040 402 V CA 1.974 64.146 62.300 -0.213 0.000 1.052 402 V CB -1.062 30.520 31.823 -0.401 0.000 0.707 402 V HN 0.248 nan 8.190 nan 0.000 0.469 403 C N -1.167 118.052 119.300 -0.134 0.000 3.038 403 C HA 0.432 4.892 4.460 -0.000 0.000 0.279 403 C C 1.377 176.378 174.990 0.019 0.000 1.276 403 C CA -0.463 58.538 59.018 -0.027 0.000 1.697 403 C CB -0.292 27.514 27.740 0.109 0.000 2.032 403 C HN 0.597 nan 8.230 nan 0.000 0.636 404 Q N 0.525 120.328 119.800 0.005 0.000 2.264 404 Q HA -0.262 4.077 4.340 -0.000 0.000 0.207 404 Q C 0.394 176.425 176.000 0.051 0.000 0.702 404 Q CA 1.690 57.506 55.803 0.021 0.000 1.411 404 Q CB -2.004 26.743 28.738 0.016 0.000 1.717 404 Q HN 0.997 nan 8.270 nan 0.000 0.683 405 I N -2.405 118.206 120.570 0.068 0.000 3.327 405 I HA 0.268 4.438 4.170 -0.000 0.000 0.280 405 I C 0.278 176.453 176.117 0.096 0.000 1.207 405 I CA -0.429 60.918 61.300 0.077 0.000 1.280 405 I CB 0.667 38.715 38.000 0.079 0.000 1.417 405 I HN -0.118 nan 8.210 nan 0.000 0.639 406 D N 3.184 123.642 120.400 0.097 0.000 2.312 406 D HA 0.506 5.146 4.640 -0.000 0.000 0.252 406 D C -0.332 176.046 176.300 0.129 0.000 1.150 406 D CA -0.035 54.041 54.000 0.127 0.000 0.870 406 D CB 0.866 41.728 40.800 0.103 0.000 1.153 406 D HN 0.568 nan 8.370 nan 0.000 0.457 407 I N -0.870 119.816 120.570 0.192 0.000 2.730 407 I HA 0.848 5.018 4.170 -0.000 0.000 0.298 407 I C -1.091 175.153 176.117 0.211 0.000 1.089 407 I CA -1.256 60.149 61.300 0.174 0.000 1.041 407 I CB 2.231 40.331 38.000 0.168 0.000 1.235 407 I HN 0.307 nan 8.210 nan 0.000 0.423 408 A N 5.175 128.054 122.820 0.098 0.000 2.340 408 A HA 0.471 4.791 4.320 -0.000 0.000 0.331 408 A C 0.741 178.335 177.584 0.018 0.000 1.140 408 A CA -0.779 51.253 52.037 -0.008 0.000 0.801 408 A CB 1.511 20.472 19.000 -0.065 0.000 1.234 408 A HN 0.934 nan 8.150 nan 0.000 0.469 409 L N 1.088 122.258 121.223 -0.088 0.000 2.043 409 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 409 L C 2.490 179.348 176.870 -0.020 0.000 1.075 409 L CA 2.824 57.669 54.840 0.007 0.000 0.752 409 L CB -0.762 41.207 42.059 -0.150 0.000 0.891 409 L HN 0.975 nan 8.230 nan 0.000 0.432 410 E N -0.950 119.220 120.200 -0.049 0.000 2.265 410 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 410 E C 1.145 177.742 176.600 -0.007 0.000 0.996 410 E CA 1.402 57.801 56.400 -0.002 0.000 0.832 410 E CB -0.734 28.966 29.700 0.001 0.000 0.756 410 E HN 0.683 nan 8.360 nan 0.000 0.491 411 N N 0.219 118.888 118.700 -0.052 0.000 2.280 411 N HA 0.082 4.822 4.740 -0.000 0.000 0.192 411 N C -0.347 175.020 175.510 -0.238 0.000 1.109 411 N CA -0.395 52.598 53.050 -0.095 0.000 0.855 411 N CB 0.302 38.774 38.487 -0.026 0.000 0.974 411 N HN -0.006 nan 8.380 nan 0.000 0.482 412 L N 1.749 122.826 121.223 -0.243 0.000 2.313 412 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 412 L C -0.331 176.282 176.870 -0.429 0.000 1.092 412 L CA -0.134 54.569 54.840 -0.229 0.000 0.831 412 L CB 0.451 42.482 42.059 -0.046 0.000 1.159 412 L HN -0.068 nan 8.230 nan 0.000 0.442 413 A N 5.390 127.993 122.820 -0.362 0.000 2.454 413 A HA 0.701 5.021 4.320 -0.000 0.000 0.302 413 A C -0.832 176.663 177.584 -0.148 0.000 1.079 413 A CA -0.736 51.141 52.037 -0.267 0.000 0.731 413 A CB 1.009 19.898 19.000 -0.185 0.000 1.299 413 A HN 0.458 nan 8.150 nan 0.000 0.413 414 I N 1.411 121.946 120.570 -0.058 0.000 2.575 414 I HA 0.182 4.351 4.170 -0.000 0.000 0.285 414 I C 1.091 177.180 176.117 -0.046 0.000 1.085 414 I CA 0.381 61.654 61.300 -0.045 0.000 1.403 414 I CB 1.386 39.398 38.000 0.020 0.000 1.409 414 I HN 0.632 nan 8.210 nan 0.000 0.557 415 S N 5.180 120.840 115.700 -0.066 0.000 2.411 415 S HA 0.129 4.599 4.470 -0.000 0.000 0.294 415 S C 1.059 175.657 174.600 -0.004 0.000 1.115 415 S CA -0.518 57.660 58.200 -0.036 0.000 1.071 415 S CB 0.315 63.484 63.200 -0.051 0.000 0.967 415 S HN 0.665 nan 8.310 nan 0.000 0.488 416 E N 3.835 124.051 120.200 0.027 0.000 2.110 416 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 416 E C 1.221 177.836 176.600 0.025 0.000 0.988 416 E CA 1.191 57.607 56.400 0.026 0.000 0.804 416 E CB -0.125 29.603 29.700 0.047 0.000 0.745 416 E HN 0.880 nan 8.360 nan 0.000 0.458 417 F N 0.804 120.726 119.950 -0.047 0.000 2.046 417 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 417 F C 2.095 177.832 175.800 -0.105 0.000 1.123 417 F CA 1.599 59.568 58.000 -0.052 0.000 1.199 417 F CB -0.549 38.428 39.000 -0.040 0.000 0.972 417 F HN -0.125 nan 8.300 nan 0.000 0.474 418 V N 0.226 120.097 119.914 -0.071 0.000 2.407 418 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 418 V C 2.142 178.082 176.094 -0.256 0.000 1.055 418 V CA 2.101 64.282 62.300 -0.198 0.000 1.049 418 V CB -0.791 30.992 31.823 -0.067 0.000 0.662 418 V HN 0.350 nan 8.190 nan 0.000 0.455 419 D N 0.214 120.511 120.400 -0.173 0.000 2.117 419 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 419 D C 1.823 178.004 176.300 -0.198 0.000 0.987 419 D CA 1.359 55.266 54.000 -0.156 0.000 0.829 419 D CB -0.160 40.587 40.800 -0.089 0.000 0.961 419 D HN 0.396 nan 8.370 nan 0.000 0.460 420 D N -0.138 120.126 120.400 -0.227 0.000 2.087 420 D HA -0.134 4.506 4.640 -0.000 0.000 0.192 420 D C 2.269 178.380 176.300 -0.315 0.000 0.993 420 D CA 0.759 54.627 54.000 -0.220 0.000 0.828 420 D CB -0.385 40.287 40.800 -0.213 0.000 0.968 420 D HN 0.329 nan 8.370 nan 0.000 0.448 421 I N 0.097 120.305 120.570 -0.603 0.000 2.208 421 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 421 I C 2.256 178.020 176.117 -0.588 0.000 1.097 421 I CA 0.530 61.260 61.300 -0.951 0.000 1.363 421 I CB -0.190 37.016 38.000 -1.323 0.000 1.051 421 I HN 0.035 nan 8.210 nan 0.000 0.413 422 L N 0.343 121.324 121.223 -0.402 0.000 2.083 422 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 422 L C 2.232 178.995 176.870 -0.177 0.000 1.083 422 L CA 1.801 56.485 54.840 -0.259 0.000 0.752 422 L CB -0.725 41.206 42.059 -0.213 0.000 0.899 422 L HN 0.207 nan 8.230 nan 0.000 0.433 423 Q N -0.658 119.048 119.800 -0.156 0.000 2.365 423 Q HA 0.113 4.453 4.340 -0.000 0.000 0.203 423 Q C 0.046 176.020 176.000 -0.044 0.000 0.929 423 Q CA 0.389 56.137 55.803 -0.092 0.000 0.948 423 Q CB 0.005 28.695 28.738 -0.080 0.000 1.043 423 Q HN 0.434 nan 8.270 nan 0.000 0.505 424 N N -1.059 117.618 118.700 -0.038 0.000 2.545 424 N HA 0.135 4.875 4.740 -0.000 0.000 0.283 424 N C -1.613 174.004 175.510 0.178 0.000 1.596 424 N CA -0.048 53.053 53.050 0.084 0.000 0.862 424 N CB 0.701 39.295 38.487 0.177 0.000 1.422 424 N HN 0.059 nan 8.380 nan 0.000 0.489 425 C N 0.816 120.151 119.300 0.059 0.000 2.994 425 C HA 0.341 4.801 4.460 -0.000 0.000 0.304 425 C C -0.540 174.481 174.990 0.053 0.000 1.273 425 C CA -0.360 58.715 59.018 0.096 0.000 1.537 425 C CB 1.507 29.207 27.740 -0.066 0.000 2.001 425 C HN 0.321 nan 8.230 nan 0.000 0.471 426 Q N 2.556 122.399 119.800 0.072 0.000 2.274 426 Q HA 0.021 4.361 4.340 -0.000 0.000 0.280 426 Q C 0.972 176.982 176.000 0.017 0.000 1.047 426 Q CA 0.264 56.092 55.803 0.041 0.000 0.907 426 Q CB 0.757 29.523 28.738 0.046 0.000 1.171 426 Q HN 0.691 nan 8.270 nan 0.000 0.381 427 K N 2.787 123.192 120.400 0.008 0.000 2.448 427 K HA -0.232 4.088 4.320 -0.000 0.000 0.200 427 K C 0.780 177.380 176.600 0.000 0.000 1.045 427 K CA 1.676 57.962 56.287 -0.001 0.000 0.933 427 K CB 0.164 32.665 32.500 0.001 0.000 0.755 427 K HN 0.628 nan 8.250 nan 0.000 0.481 428 N N -0.563 118.142 118.700 0.007 0.000 2.171 428 N HA 0.005 4.745 4.740 -0.000 0.000 0.212 428 N C -0.261 175.255 175.510 0.011 0.000 1.184 428 N CA -0.203 52.852 53.050 0.008 0.000 0.888 428 N CB 0.332 38.826 38.487 0.011 0.000 1.038 428 N HN -0.158 nan 8.380 nan 0.000 0.517 429 V N 1.494 121.416 119.914 0.013 0.000 2.614 429 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 429 V C 0.966 177.061 176.094 0.001 0.000 1.049 429 V CA 0.008 62.320 62.300 0.020 0.000 1.038 429 V CB 1.380 33.226 31.823 0.038 0.000 0.980 429 V HN 0.211 nan 8.190 nan 0.000 0.481 430 E N 2.039 122.242 120.200 0.006 0.000 2.514 430 E HA 0.198 4.548 4.350 -0.000 0.000 0.215 430 E C 0.014 176.611 176.600 -0.004 0.000 0.946 430 E CA 0.057 56.455 56.400 -0.004 0.000 1.038 430 E CB 0.891 30.593 29.700 0.003 0.000 1.069 430 E HN 0.753 nan 8.360 nan 0.000 0.503 431 Q N 0.201 120.007 119.800 0.010 0.000 2.501 431 Q HA 0.542 4.882 4.340 -0.000 0.000 0.288 431 Q C -1.389 174.635 176.000 0.041 0.000 1.051 431 Q CA -0.768 55.046 55.803 0.018 0.000 0.788 431 Q CB 3.392 32.147 28.738 0.030 0.000 1.469 431 Q HN -0.134 nan 8.270 nan 0.000 0.416 432 V N 0.698 120.644 119.914 0.052 0.000 2.841 432 V HA 0.335 4.455 4.120 -0.000 0.000 0.310 432 V C -1.084 175.096 176.094 0.142 0.000 1.090 432 V CA -0.790 61.580 62.300 0.117 0.000 0.930 432 V CB 2.098 33.953 31.823 0.054 0.000 1.014 432 V HN 0.741 nan 8.190 nan 0.000 0.425 433 E N 3.376 123.686 120.200 0.182 0.000 2.174 433 E HA 0.633 4.983 4.350 -0.000 0.000 0.282 433 E C -1.426 175.296 176.600 0.205 0.000 0.992 433 E CA -0.409 56.083 56.400 0.153 0.000 0.803 433 E CB 1.102 30.871 29.700 0.114 0.000 1.090 433 E HN 0.579 nan 8.360 nan 0.000 0.396 434 L N 3.822 125.153 121.223 0.180 0.000 2.334 434 L HA 0.515 4.854 4.340 -0.000 0.000 0.276 434 L C 0.063 177.013 176.870 0.133 0.000 1.014 434 L CA -0.881 54.083 54.840 0.207 0.000 0.815 434 L CB 1.874 44.058 42.059 0.208 0.000 1.268 434 L HN 0.635 nan 8.230 nan 0.000 0.428 435 T N -2.513 112.118 114.554 0.128 0.000 2.918 435 T HA 0.246 4.596 4.350 -0.000 0.000 0.286 435 T C 0.981 175.717 174.700 0.060 0.000 1.026 435 T CA -0.700 61.447 62.100 0.078 0.000 1.031 435 T CB 1.731 70.636 68.868 0.062 0.000 1.046 435 T HN 0.509 nan 8.240 nan 0.000 0.479 436 S N 1.224 116.944 115.700 0.033 0.000 2.413 436 S HA -0.249 4.221 4.470 -0.000 0.000 0.237 436 S C 1.504 176.116 174.600 0.019 0.000 1.044 436 S CA 1.935 60.143 58.200 0.014 0.000 1.024 436 S CB -0.721 62.482 63.200 0.005 0.000 0.829 436 S HN 0.963 nan 8.310 nan 0.000 0.475 437 D N 0.297 120.718 120.400 0.035 0.000 2.108 437 D HA -0.025 4.615 4.640 -0.000 0.000 0.190 437 D C 1.636 177.974 176.300 0.063 0.000 0.995 437 D CA 2.126 56.152 54.000 0.043 0.000 0.834 437 D CB -0.283 40.545 40.800 0.046 0.000 0.967 437 D HN 0.474 nan 8.370 nan 0.000 0.446 438 G N -1.281 107.583 108.800 0.107 0.000 2.551 438 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.186 438 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.186 438 G C 0.219 175.325 174.900 0.344 0.000 1.002 438 G CA -0.048 45.154 45.100 0.169 0.000 0.723 438 G HN 0.258 nan 8.290 nan 0.000 0.481 439 K N 0.729 121.266 120.400 0.228 0.000 2.187 439 K HA 0.589 4.909 4.320 -0.000 0.000 0.247 439 K C 0.430 177.202 176.600 0.287 0.000 1.019 439 K CA 0.104 56.505 56.287 0.190 0.000 0.893 439 K CB 0.303 32.818 32.500 0.025 0.000 1.025 439 K HN 0.529 nan 8.250 nan 0.000 0.500 440 W N -1.063 120.285 121.300 0.080 0.000 3.032 440 W HA 0.624 5.284 4.660 -0.000 0.000 0.341 440 W C -1.363 175.174 176.519 0.029 0.000 1.202 440 W CA -0.952 56.433 57.345 0.066 0.000 1.132 440 W CB 0.459 29.951 29.460 0.054 0.000 1.465 440 W HN 0.571 nan 8.180 nan 0.000 0.576 441 T N -1.161 113.556 114.554 0.271 0.000 3.172 441 T HA 0.580 4.929 4.350 -0.000 0.000 0.320 441 T C -0.581 174.294 174.700 0.292 0.000 1.085 441 T CA -0.520 61.636 62.100 0.094 0.000 1.052 441 T CB 1.184 70.057 68.868 0.008 0.000 1.107 441 T HN 0.852 nan 8.240 nan 0.000 0.458 442 A N 3.481 126.489 122.820 0.315 0.000 2.511 442 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 442 A C 0.501 178.168 177.584 0.139 0.000 1.069 442 A CA -0.553 51.644 52.037 0.267 0.000 0.763 442 A CB -0.388 18.764 19.000 0.254 0.000 1.001 442 A HN 0.927 nan 8.150 nan 0.000 0.498 443 I N 3.140 123.776 120.570 0.110 0.000 2.241 443 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 443 I C 0.845 176.995 176.117 0.054 0.000 1.145 443 I CA -0.121 61.222 61.300 0.072 0.000 1.261 443 I CB -0.223 37.815 38.000 0.063 0.000 1.475 443 I HN 0.707 nan 8.210 nan 0.000 0.533 444 L N 0.000 121.252 121.223 0.048 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.862 54.840 0.036 0.000 0.813 444 L CB 0.000 42.078 42.059 0.032 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502