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 1j2f_1_A DATA FIRST_RESID 190 DATA SEQUENCE NPLKRLLVPG EEWEFEVTAF YRGRQVFQQT ISCPEGLRLV GXXXXXXXLP DATA SEQUENCE GWPVTLPDPG MSLTDRGVMS YVRHVLScLG GGLALWRAGQ WLWAQRLGHc DATA SEQUENCE HTYWAVSEEL LPNSGHGPDG EVPKDKEGGV FDLGPFIVDL ITFTEGSGRS DATA SEQUENCE PRYALWFCVG ESWPQDQPWT KRLVMVKVVP TCLRALVEMA RVGGASSLEN DATA SEQUENCE TVDLHISNSH PLSLTSDQYK AYLQDLVEGM DFQ 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 190 N HA 0.000 nan 4.740 nan 0.000 0.220 190 N C 0.000 175.289 175.510 -0.368 0.000 1.280 190 N CA 0.000 52.818 53.050 -0.387 0.000 0.885 190 N CB 0.000 38.387 38.487 -0.167 0.000 1.341 191 P HA -0.075 nan 4.420 nan 0.000 0.219 191 P C 1.409 178.601 177.300 -0.181 0.000 1.146 191 P CA 0.715 63.651 63.100 -0.274 0.000 0.808 191 P CB 0.611 32.158 31.700 -0.255 0.000 0.779 192 L N -0.803 120.296 121.223 -0.206 0.000 2.275 192 L HA -0.052 4.291 4.340 0.004 0.000 0.215 192 L C 2.541 179.394 176.870 -0.029 0.000 1.119 192 L CA 0.996 55.793 54.840 -0.073 0.000 0.790 192 L CB -0.829 41.216 42.059 -0.023 0.000 0.919 192 L HN -0.055 nan 8.230 nan 0.000 0.443 193 K N 0.401 120.774 120.400 -0.046 0.000 2.360 193 K HA -0.108 4.215 4.320 0.004 0.000 0.201 193 K C 2.153 178.774 176.600 0.034 0.000 1.046 193 K CA 0.762 57.054 56.287 0.009 0.000 0.945 193 K CB -0.045 32.452 32.500 -0.004 0.000 0.750 193 K HN 0.073 nan 8.250 nan 0.000 0.464 194 R N 0.007 120.514 120.500 0.012 0.000 2.120 194 R HA -0.082 4.261 4.340 0.004 0.000 0.234 194 R C 2.013 178.376 176.300 0.105 0.000 1.123 194 R CA 1.051 57.174 56.100 0.038 0.000 0.975 194 R CB -0.561 29.741 30.300 0.004 0.000 0.866 194 R HN 0.292 nan 8.270 nan 0.000 0.446 195 L N 0.491 121.781 121.223 0.112 0.000 2.129 195 L HA -0.214 4.129 4.340 0.004 0.000 0.212 195 L C 2.270 179.397 176.870 0.429 0.000 1.087 195 L CA 1.274 56.264 54.840 0.250 0.000 0.757 195 L CB -0.359 41.778 42.059 0.131 0.000 0.896 195 L HN 0.161 nan 8.230 nan 0.000 0.434 196 L N -1.227 120.145 121.223 0.248 0.000 2.249 196 L HA 0.068 4.411 4.340 0.004 0.000 0.207 196 L C 1.141 178.093 176.870 0.137 0.000 1.090 196 L CA -0.284 54.673 54.840 0.194 0.000 0.802 196 L CB 0.058 42.202 42.059 0.142 0.000 0.947 196 L HN 0.028 nan 8.230 nan 0.000 0.453 197 V N 3.253 123.238 119.914 0.119 0.000 2.617 197 V HA 0.074 4.197 4.120 0.004 0.000 0.304 197 V C -1.799 174.347 176.094 0.086 0.000 1.040 197 V CA -1.420 60.933 62.300 0.088 0.000 1.149 197 V CB 0.355 32.220 31.823 0.070 0.000 0.914 197 V HN 0.016 nan 8.190 nan 0.000 0.487 198 P HA 0.294 nan 4.420 nan 0.000 0.267 198 P C 0.701 178.035 177.300 0.057 0.000 1.205 198 P CA 1.103 64.239 63.100 0.059 0.000 0.765 198 P CB 1.056 32.786 31.700 0.051 0.000 0.828 199 G N 2.369 111.205 108.800 0.059 0.000 2.339 199 G HA2 -0.173 3.790 3.960 0.004 0.000 0.209 199 G HA3 -0.173 3.790 3.960 0.004 0.000 0.209 199 G C 0.101 175.047 174.900 0.077 0.000 1.015 199 G CA -0.429 44.706 45.100 0.059 0.000 0.635 199 G HN 0.544 nan 8.290 nan 0.000 0.499 200 E N 2.441 122.701 120.200 0.100 0.000 2.159 200 E HA 0.262 4.614 4.350 0.004 0.000 0.272 200 E C 0.179 176.895 176.600 0.193 0.000 1.138 200 E CA 0.189 56.674 56.400 0.142 0.000 0.915 200 E CB 0.378 30.184 29.700 0.177 0.000 1.028 200 E HN 0.636 nan 8.360 nan 0.000 0.423 201 E N 2.756 123.054 120.200 0.163 0.000 2.290 201 E HA 0.051 4.404 4.350 0.004 0.000 0.277 201 E C -0.396 176.365 176.600 0.268 0.000 1.035 201 E CA -0.322 56.185 56.400 0.179 0.000 0.873 201 E CB 0.632 30.403 29.700 0.118 0.000 1.029 201 E HN 0.245 nan 8.360 nan 0.000 0.419 202 W N 1.900 123.154 121.300 -0.076 0.000 2.303 202 W HA 0.194 4.857 4.660 0.004 0.000 0.334 202 W C 0.606 176.876 176.519 -0.415 0.000 1.197 202 W CA -0.706 56.467 57.345 -0.287 0.000 1.262 202 W CB 0.384 29.555 29.460 -0.481 0.000 1.153 202 W HN 0.469 nan 8.180 nan 0.000 0.596 203 E N 1.502 121.550 120.200 -0.253 0.000 2.216 203 E HA 0.421 4.774 4.350 0.004 0.000 0.279 203 E C -1.602 174.713 176.600 -0.474 0.000 0.997 203 E CA -0.411 55.836 56.400 -0.256 0.000 0.817 203 E CB 0.613 30.209 29.700 -0.173 0.000 1.096 203 E HN 0.194 nan 8.360 nan 0.000 0.393 204 F N 2.296 122.241 119.950 -0.008 0.000 2.507 204 F HA 0.256 4.785 4.527 0.004 0.000 0.325 204 F C 0.247 176.018 175.800 -0.047 0.000 1.116 204 F CA -0.839 57.156 58.000 -0.009 0.000 0.930 204 F CB 1.804 40.825 39.000 0.035 0.000 1.146 204 F HN 0.408 nan 8.300 nan 0.000 0.447 205 E N 3.176 123.442 120.200 0.110 0.000 2.146 205 E HA 0.501 4.854 4.350 0.004 0.000 0.282 205 E C -1.541 175.105 176.600 0.076 0.000 0.989 205 E CA -0.462 55.958 56.400 0.033 0.000 0.799 205 E CB 1.392 31.074 29.700 -0.030 0.000 1.088 205 E HN 0.445 nan 8.360 nan 0.000 0.397 206 V N 4.356 124.314 119.914 0.073 0.000 2.384 206 V HA 0.339 4.461 4.120 0.004 0.000 0.287 206 V C -0.294 175.860 176.094 0.099 0.000 1.020 206 V CA -0.525 61.844 62.300 0.114 0.000 0.850 206 V CB 1.764 33.701 31.823 0.189 0.000 0.987 206 V HN 0.709 nan 8.190 nan 0.000 0.436 207 T N 4.337 118.945 114.554 0.089 0.000 2.840 207 T HA 0.720 5.073 4.350 0.004 0.000 0.287 207 T C -0.101 174.667 174.700 0.113 0.000 0.991 207 T CA -0.299 61.825 62.100 0.041 0.000 0.964 207 T CB 1.629 70.503 68.868 0.010 0.000 0.954 207 T HN 0.875 nan 8.240 nan 0.000 0.438 208 A N 3.031 125.881 122.820 0.049 0.000 2.320 208 A HA 0.936 5.258 4.320 0.004 0.000 0.334 208 A C -1.219 176.279 177.584 -0.143 0.000 1.147 208 A CA -0.595 51.507 52.037 0.109 0.000 0.820 208 A CB 0.589 19.618 19.000 0.049 0.000 1.218 208 A HN 0.679 nan 8.150 nan 0.000 0.482 209 F N 0.437 120.454 119.950 0.112 0.000 2.556 209 F HA 0.543 5.072 4.527 0.004 0.000 0.314 209 F C -1.113 174.851 175.800 0.275 0.000 1.106 209 F CA -0.544 57.529 58.000 0.120 0.000 0.911 209 F CB 1.819 40.952 39.000 0.222 0.000 1.190 209 F HN 0.403 nan 8.300 nan 0.000 0.448 210 Y N 2.371 122.850 120.300 0.298 0.000 2.328 210 Y HA 0.493 5.045 4.550 0.003 0.000 0.336 210 Y C 0.665 176.681 175.900 0.193 0.000 0.960 210 Y CA -1.881 56.353 58.100 0.223 0.000 1.134 210 Y CB 1.276 39.834 38.460 0.163 0.000 1.166 210 Y HN 0.526 nan 8.280 nan 0.000 0.464 211 R N 1.912 122.601 120.500 0.316 0.000 3.531 211 R HA -0.191 4.151 4.340 0.004 0.000 0.280 211 R C 1.025 177.431 176.300 0.177 0.000 1.130 211 R CA 0.811 57.023 56.100 0.187 0.000 0.757 211 R CB -1.684 28.710 30.300 0.157 0.000 1.218 211 R HN 1.254 nan 8.270 nan 0.000 0.454 212 G N -0.446 108.482 108.800 0.212 0.000 2.166 212 G HA2 -0.373 3.589 3.960 0.004 0.000 0.260 212 G HA3 -0.373 3.589 3.960 0.004 0.000 0.260 212 G C 0.093 175.188 174.900 0.325 0.000 0.986 212 G CA 0.723 45.933 45.100 0.183 0.000 0.683 212 G HN 0.417 nan 8.290 nan 0.000 0.527 213 R N 0.562 121.273 120.500 0.352 0.000 2.445 213 R HA 0.426 4.768 4.340 0.004 0.000 0.308 213 R C 0.271 176.684 176.300 0.189 0.000 0.961 213 R CA -0.584 55.684 56.100 0.279 0.000 0.862 213 R CB 0.919 31.324 30.300 0.174 0.000 1.144 213 R HN 0.451 nan 8.270 nan 0.000 0.447 214 Q N 2.828 122.627 119.800 -0.001 0.000 2.289 214 Q HA 0.099 4.441 4.340 0.004 0.000 0.273 214 Q C 0.407 176.242 176.000 -0.276 0.000 1.029 214 Q CA 0.046 55.556 55.803 -0.488 0.000 0.896 214 Q CB 0.799 29.221 28.738 -0.526 0.000 1.182 214 Q HN 0.554 nan 8.270 nan 0.000 0.385 215 V N 1.935 121.646 119.914 -0.339 0.000 3.398 215 V HA 0.497 4.620 4.120 0.004 0.000 0.298 215 V C -0.411 175.632 176.094 -0.085 0.000 1.496 215 V CA -0.339 61.823 62.300 -0.230 0.000 1.044 215 V CB -0.089 31.482 31.823 -0.421 0.000 0.880 215 V HN 0.640 nan 8.190 nan 0.000 0.443 216 F N 0.529 120.289 119.950 -0.318 0.000 2.708 216 F HA 0.676 5.206 4.527 0.003 0.000 0.309 216 F C -1.476 174.208 175.800 -0.193 0.000 1.120 216 F CA -0.387 57.488 58.000 -0.208 0.000 0.978 216 F CB 1.569 40.466 39.000 -0.173 0.000 1.283 216 F HN 0.097 nan 8.300 nan 0.000 0.439 217 Q N 4.688 123.961 119.800 -0.877 0.000 2.327 217 Q HA 0.435 4.778 4.340 0.004 0.000 0.265 217 Q C -2.154 173.379 176.000 -0.780 0.000 0.993 217 Q CA -0.594 54.845 55.803 -0.606 0.000 0.885 217 Q CB 2.462 31.008 28.738 -0.320 0.000 1.379 217 Q HN 0.858 nan 8.270 nan 0.000 0.408 218 Q N 1.233 120.765 119.800 -0.446 0.000 2.435 218 Q HA 0.506 4.849 4.340 0.004 0.000 0.282 218 Q C -1.675 174.264 176.000 -0.101 0.000 1.020 218 Q CA -0.492 55.146 55.803 -0.275 0.000 0.820 218 Q CB 2.767 31.404 28.738 -0.168 0.000 1.436 218 Q HN 0.607 nan 8.270 nan 0.000 0.395 219 T N 3.169 117.663 114.554 -0.101 0.000 2.893 219 T HA 0.494 4.847 4.350 0.004 0.000 0.324 219 T C -0.777 173.857 174.700 -0.109 0.000 1.082 219 T CA -0.276 61.775 62.100 -0.082 0.000 0.983 219 T CB 0.051 68.852 68.868 -0.110 0.000 1.005 219 T HN 0.317 nan 8.240 nan 0.000 0.475 220 I N 2.149 122.675 120.570 -0.074 0.000 2.525 220 I HA 0.589 4.762 4.170 0.004 0.000 0.301 220 I C 0.381 176.446 176.117 -0.087 0.000 0.992 220 I CA -0.371 60.810 61.300 -0.199 0.000 1.162 220 I CB 2.053 39.913 38.000 -0.233 0.000 1.332 220 I HN 0.447 nan 8.210 nan 0.000 0.458 221 S N 4.412 119.991 115.700 -0.202 0.000 2.647 221 S HA 0.741 5.213 4.470 0.004 0.000 0.300 221 S C -1.349 173.209 174.600 -0.070 0.000 1.129 221 S CA -0.379 57.784 58.200 -0.061 0.000 1.029 221 S CB 0.796 63.949 63.200 -0.078 0.000 1.007 221 S HN 0.825 nan 8.310 nan 0.000 0.484 222 C N 7.542 126.897 119.300 0.092 0.000 3.006 222 C HA 0.652 5.115 4.460 0.004 0.000 0.359 222 C C -1.832 173.260 174.990 0.170 0.000 1.103 222 C CA -1.523 57.578 59.018 0.138 0.000 1.286 222 C CB 1.505 29.383 27.740 0.230 0.000 1.694 222 C HN 0.727 nan 8.230 nan 0.000 0.511 223 P HA -0.062 nan 4.420 nan 0.000 0.220 223 P C 0.475 177.831 177.300 0.093 0.000 1.148 223 P CA 1.706 64.871 63.100 0.108 0.000 0.803 223 P CB 0.329 32.075 31.700 0.077 0.000 0.782 224 E N -0.556 119.694 120.200 0.083 0.000 2.465 224 E HA 0.348 4.700 4.350 0.004 0.000 0.195 224 E C 1.162 177.806 176.600 0.072 0.000 1.028 224 E CA 0.346 56.750 56.400 0.007 0.000 0.899 224 E CB -0.130 29.537 29.700 -0.055 0.000 1.032 224 E HN 0.242 nan 8.360 nan 0.000 0.468 225 G N 0.587 109.492 108.800 0.176 0.000 2.553 225 G HA2 -0.202 3.761 3.960 0.004 0.000 0.242 225 G HA3 -0.202 3.761 3.960 0.004 0.000 0.242 225 G C -0.577 174.411 174.900 0.147 0.000 1.277 225 G CA -0.166 45.047 45.100 0.187 0.000 0.910 225 G HN 0.345 nan 8.290 nan 0.000 0.576 226 L N -3.002 118.262 121.223 0.068 0.000 2.303 226 L HA 1.027 5.369 4.340 0.004 0.000 0.256 226 L C -0.072 176.817 176.870 0.033 0.000 1.034 226 L CA -1.333 53.559 54.840 0.086 0.000 0.832 226 L CB 1.985 44.070 42.059 0.044 0.000 1.403 226 L HN 0.831 nan 8.230 nan 0.000 0.419 227 R N 1.188 121.710 120.500 0.036 0.000 2.510 227 R HA 0.603 4.945 4.340 0.004 0.000 0.294 227 R C -1.585 174.699 176.300 -0.027 0.000 1.056 227 R CA -0.616 55.474 56.100 -0.017 0.000 0.918 227 R CB 1.797 32.081 30.300 -0.027 0.000 1.187 227 R HN 0.642 nan 8.270 nan 0.000 0.437 228 L N 4.840 126.021 121.223 -0.069 0.000 2.325 228 L HA 0.311 4.654 4.340 0.004 0.000 0.284 228 L C 0.504 177.339 176.870 -0.058 0.000 1.089 228 L CA -0.475 54.326 54.840 -0.064 0.000 0.836 228 L CB 0.481 42.486 42.059 -0.089 0.000 1.184 228 L HN 0.342 nan 8.230 nan 0.000 0.444 229 V N 0.445 120.326 119.914 -0.056 0.000 3.181 229 V HA 1.012 5.134 4.120 0.004 0.000 0.314 229 V C 0.201 176.263 176.094 -0.053 0.000 1.173 229 V CA -0.501 61.767 62.300 -0.054 0.000 1.052 229 V CB 1.577 33.367 31.823 -0.056 0.000 1.123 229 V HN 0.635 nan 8.190 nan 0.000 0.454 239 P HA 0.681 nan 4.420 nan 0.000 0.275 239 P C 0.078 177.316 177.300 -0.103 0.000 1.266 239 P CA 0.570 63.595 63.100 -0.124 0.000 0.793 239 P CB 1.086 32.685 31.700 -0.168 0.000 1.074 240 G N -0.771 108.004 108.800 -0.042 0.000 2.907 240 G HA2 -0.107 3.855 3.960 0.004 0.000 0.686 240 G HA3 -0.107 3.855 3.960 0.004 0.000 0.686 240 G C -0.967 173.984 174.900 0.086 0.000 1.115 240 G CA -0.719 44.400 45.100 0.032 0.000 0.760 240 G HN 0.649 nan 8.290 nan 0.000 0.620 241 W N 5.097 126.394 121.300 -0.005 0.000 2.446 241 W HA 0.424 5.086 4.660 0.004 0.000 0.316 241 W C -1.820 174.700 176.519 0.002 0.000 1.376 241 W CA -1.573 55.777 57.345 0.010 0.000 1.300 241 W CB 0.926 30.410 29.460 0.040 0.000 1.351 241 W HN 0.549 nan 8.180 nan 0.000 0.530 242 P HA 0.042 nan 4.420 nan 0.000 0.271 242 P C -0.810 176.556 177.300 0.110 0.000 1.226 242 P CA 0.175 63.247 63.100 -0.048 0.000 0.765 242 P CB 1.455 33.059 31.700 -0.160 0.000 0.835 243 V N 4.639 124.630 119.914 0.129 0.000 2.326 243 V HA 0.173 4.295 4.120 0.004 0.000 0.281 243 V C 0.553 176.630 176.094 -0.029 0.000 1.015 243 V CA -0.216 62.179 62.300 0.158 0.000 0.823 243 V CB 1.206 33.139 31.823 0.184 0.000 1.009 243 V HN 0.483 nan 8.190 nan 0.000 0.436 244 T N 7.015 121.527 114.554 -0.071 0.000 2.723 244 T HA 0.443 4.795 4.350 0.004 0.000 0.297 244 T C 0.202 174.657 174.700 -0.409 0.000 0.925 244 T CA -0.145 61.857 62.100 -0.163 0.000 1.030 244 T CB 0.151 68.975 68.868 -0.073 0.000 0.905 244 T HN 0.337 nan 8.240 nan 0.000 0.502 245 L N 6.706 127.728 121.223 -0.335 0.000 2.426 245 L HA 0.288 4.631 4.340 0.004 0.000 0.271 245 L C -1.413 175.360 176.870 -0.162 0.000 1.169 245 L CA -1.808 52.815 54.840 -0.361 0.000 0.836 245 L CB 0.052 42.072 42.059 -0.064 0.000 1.112 245 L HN 0.365 nan 8.230 nan 0.000 0.465 246 P HA 0.025 nan 4.420 nan 0.000 0.276 246 P C -0.985 176.429 177.300 0.190 0.000 1.244 246 P CA -0.498 62.636 63.100 0.058 0.000 0.801 246 P CB 0.915 32.665 31.700 0.084 0.000 1.006 247 D N 2.355 122.830 120.400 0.124 0.000 2.389 247 D HA 0.024 4.666 4.640 0.004 0.000 0.247 247 D C -1.106 175.293 176.300 0.166 0.000 1.128 247 D CA -1.719 52.342 54.000 0.101 0.000 0.884 247 D CB 1.052 41.881 40.800 0.049 0.000 1.194 247 D HN 0.182 nan 8.370 nan 0.000 0.441 248 P HA -0.134 nan 4.420 nan 0.000 0.218 248 P C 1.392 178.768 177.300 0.126 0.000 1.148 248 P CA 1.037 64.232 63.100 0.159 0.000 0.822 248 P CB -0.076 31.612 31.700 -0.021 0.000 0.784 249 G N 0.141 108.985 108.800 0.073 0.000 2.549 249 G HA2 -0.246 3.717 3.960 0.004 0.000 0.222 249 G HA3 -0.246 3.717 3.960 0.004 0.000 0.222 249 G C 1.615 176.556 174.900 0.068 0.000 1.100 249 G CA 1.709 46.844 45.100 0.058 0.000 0.739 249 G HN 0.411 nan 8.290 nan 0.000 0.577 250 M N 0.457 120.110 119.600 0.088 0.000 2.494 250 M HA 0.540 5.022 4.480 0.004 0.000 0.232 250 M C 2.010 178.361 176.300 0.085 0.000 1.137 250 M CA 1.720 57.067 55.300 0.079 0.000 1.012 250 M CB -0.697 31.951 32.600 0.081 0.000 1.567 250 M HN 0.690 nan 8.290 nan 0.000 0.486 251 S N -2.584 113.179 115.700 0.104 0.000 2.348 251 S HA 0.395 4.867 4.470 0.004 0.000 0.276 251 S C 0.014 174.679 174.600 0.108 0.000 1.027 251 S CA -0.262 57.998 58.200 0.102 0.000 1.386 251 S CB -0.400 62.867 63.200 0.112 0.000 1.122 251 S HN 0.551 nan 8.310 nan 0.000 0.573 252 L N 2.020 123.316 121.223 0.121 0.000 2.358 252 L HA 0.679 5.022 4.340 0.004 0.000 0.268 252 L C 1.265 178.178 176.870 0.072 0.000 1.032 252 L CA -0.109 54.794 54.840 0.105 0.000 0.805 252 L CB 1.728 43.859 42.059 0.120 0.000 1.253 252 L HN 0.431 nan 8.230 nan 0.000 0.452 253 T N -5.005 109.586 114.554 0.061 0.000 2.969 253 T HA 0.063 4.415 4.350 0.004 0.000 0.258 253 T C 0.130 174.855 174.700 0.041 0.000 0.962 253 T CA -0.318 61.809 62.100 0.046 0.000 0.903 253 T CB 0.027 68.919 68.868 0.041 0.000 1.177 253 T HN 0.465 nan 8.240 nan 0.000 0.511 254 D N 1.551 121.979 120.400 0.046 0.000 2.339 254 D HA 0.274 4.917 4.640 0.004 0.000 0.256 254 D C 1.450 177.774 176.300 0.039 0.000 1.214 254 D CA -0.405 53.619 54.000 0.040 0.000 0.877 254 D CB 0.999 41.824 40.800 0.042 0.000 1.111 254 D HN 0.133 nan 8.370 nan 0.000 0.478 255 R N 2.699 123.218 120.500 0.033 0.000 2.080 255 R HA -0.097 4.245 4.340 0.004 0.000 0.236 255 R C 2.172 178.495 176.300 0.040 0.000 1.137 255 R CA 1.305 57.423 56.100 0.030 0.000 0.943 255 R CB -0.468 29.848 30.300 0.025 0.000 0.846 255 R HN 0.577 nan 8.270 nan 0.000 0.431 256 G N 0.720 109.547 108.800 0.044 0.000 2.440 256 G HA2 -0.232 3.731 3.960 0.004 0.000 0.218 256 G HA3 -0.232 3.731 3.960 0.004 0.000 0.218 256 G C 1.511 176.460 174.900 0.083 0.000 1.154 256 G CA 0.915 46.051 45.100 0.060 0.000 0.767 256 G HN 0.151 nan 8.290 nan 0.000 0.552 257 V N 0.848 120.803 119.914 0.067 0.000 2.379 257 V HA -0.137 3.986 4.120 0.004 0.000 0.245 257 V C 2.887 179.039 176.094 0.097 0.000 1.044 257 V CA 1.873 64.223 62.300 0.084 0.000 1.036 257 V CB -0.375 31.487 31.823 0.065 0.000 0.664 257 V HN 0.355 nan 8.190 nan 0.000 0.453 258 M N -0.224 119.410 119.600 0.055 0.000 2.108 258 M HA -0.205 4.278 4.480 0.004 0.000 0.261 258 M C 2.533 178.830 176.300 -0.005 0.000 1.066 258 M CA 2.183 57.491 55.300 0.014 0.000 1.107 258 M CB -0.540 32.068 32.600 0.013 0.000 1.356 258 M HN 0.456 nan 8.290 nan 0.000 0.406 259 S N -0.261 115.452 115.700 0.022 0.000 2.359 259 S HA -0.223 4.250 4.470 0.004 0.000 0.224 259 S C 1.856 176.468 174.600 0.020 0.000 1.035 259 S CA 1.409 59.595 58.200 -0.024 0.000 1.018 259 S CB -0.462 62.759 63.200 0.036 0.000 0.876 259 S HN 0.533 nan 8.310 nan 0.000 0.448 260 Y N 2.158 122.492 120.300 0.057 0.000 2.097 260 Y HA -0.152 4.400 4.550 0.003 0.000 0.282 260 Y C 2.232 178.173 175.900 0.069 0.000 1.152 260 Y CA 2.039 60.223 58.100 0.141 0.000 1.136 260 Y CB -0.724 37.794 38.460 0.097 0.000 0.975 260 Y HN 0.146 nan 8.280 nan 0.000 0.498 261 V N 1.176 121.099 119.914 0.015 0.000 2.407 261 V HA -0.308 3.815 4.120 0.004 0.000 0.248 261 V C 2.460 178.435 176.094 -0.199 0.000 1.055 261 V CA 2.104 64.294 62.300 -0.183 0.000 1.049 261 V CB -0.636 30.963 31.823 -0.372 0.000 0.662 261 V HN 0.362 nan 8.190 nan 0.000 0.455 262 R N -0.724 119.672 120.500 -0.174 0.000 2.120 262 R HA -0.117 4.226 4.340 0.004 0.000 0.234 262 R C 2.169 178.364 176.300 -0.176 0.000 1.123 262 R CA 1.206 57.198 56.100 -0.180 0.000 0.975 262 R CB -0.751 29.420 30.300 -0.215 0.000 0.866 262 R HN 0.612 nan 8.270 nan 0.000 0.446 263 H N 0.019 119.005 119.070 -0.140 0.000 2.395 263 H HA 0.012 4.572 4.556 0.005 0.000 0.299 263 H C 2.246 177.477 175.328 -0.161 0.000 1.070 263 H CA 1.058 57.020 56.048 -0.142 0.000 1.356 263 H CB -0.057 29.600 29.762 -0.175 0.000 1.401 263 H HN -0.088 nan 8.280 nan 0.000 0.524 264 V N 1.374 121.213 119.914 -0.125 0.000 2.295 264 V HA -0.219 3.904 4.120 0.004 0.000 0.246 264 V C 2.762 178.836 176.094 -0.034 0.000 1.049 264 V CA 1.264 63.500 62.300 -0.106 0.000 1.024 264 V CB -0.601 31.137 31.823 -0.141 0.000 0.648 264 V HN 0.263 nan 8.190 nan 0.000 0.447 265 L N -0.265 120.928 121.223 -0.050 0.000 2.191 265 L HA -0.136 4.206 4.340 0.004 0.000 0.212 265 L C 2.594 179.458 176.870 -0.009 0.000 1.103 265 L CA 1.587 56.411 54.840 -0.026 0.000 0.769 265 L CB -0.577 41.458 42.059 -0.040 0.000 0.908 265 L HN 0.347 nan 8.230 nan 0.000 0.438 266 S N -0.432 115.268 115.700 -0.000 0.000 2.406 266 S HA -0.141 4.331 4.470 0.004 0.000 0.228 266 S C 2.041 176.679 174.600 0.064 0.000 1.020 266 S CA 1.183 59.400 58.200 0.028 0.000 0.965 266 S CB -0.140 63.086 63.200 0.043 0.000 0.798 266 S HN 0.686 nan 8.310 nan 0.000 0.488 267 c N 0.175 118.817 118.600 0.070 0.000 2.673 267 c HA 0.430 5.002 4.570 0.004 0.000 0.264 267 c C 2.219 176.349 174.090 0.066 0.000 1.304 267 c CA -0.499 55.901 56.329 0.119 0.000 1.727 267 c CB -1.719 40.858 42.510 0.111 0.000 1.932 267 c HN 0.472 nan 8.230 nan 0.000 0.563 268 L N 1.923 123.157 121.223 0.018 0.000 2.081 268 L HA 0.053 4.396 4.340 0.004 0.000 0.212 268 L C 2.510 179.335 176.870 -0.074 0.000 1.080 268 L CA 1.602 56.425 54.840 -0.028 0.000 0.754 268 L CB -1.271 40.776 42.059 -0.020 0.000 0.893 268 L HN 0.684 nan 8.230 nan 0.000 0.433 269 G N -0.049 108.726 108.800 -0.040 0.000 2.698 269 G HA2 -0.444 3.519 3.960 0.004 0.000 0.337 269 G HA3 -0.444 3.519 3.960 0.004 0.000 0.337 269 G C 1.007 175.854 174.900 -0.089 0.000 1.286 269 G CA 0.449 45.510 45.100 -0.065 0.000 1.000 269 G HN 0.449 nan 8.290 nan 0.000 0.547 270 G N 0.367 109.092 108.800 -0.125 0.000 2.479 270 G HA2 0.400 4.362 3.960 0.004 0.000 0.220 270 G HA3 0.400 4.362 3.960 0.004 0.000 0.220 270 G C 1.691 176.536 174.900 -0.092 0.000 1.115 270 G CA 1.738 46.777 45.100 -0.103 0.000 0.757 270 G HN 2.658 nan 8.290 nan 0.000 0.560 271 G N -1.188 107.552 108.800 -0.099 0.000 2.757 271 G HA2 -0.054 3.909 3.960 0.004 0.000 0.638 271 G HA3 -0.054 3.909 3.960 0.004 0.000 0.638 271 G C -0.594 174.257 174.900 -0.081 0.000 1.344 271 G CA -0.304 44.747 45.100 -0.081 0.000 0.855 271 G HN 0.744 nan 8.290 nan 0.000 0.537 272 L N 1.237 122.405 121.223 -0.092 0.000 2.261 272 L HA 0.698 5.040 4.340 0.004 0.000 0.289 272 L C 0.873 177.668 176.870 -0.125 0.000 1.059 272 L CA 0.350 55.115 54.840 -0.125 0.000 0.816 272 L CB 0.221 42.152 42.059 -0.212 0.000 1.191 272 L HN 1.596 nan 8.230 nan 0.000 0.431 273 A N 6.915 129.717 122.820 -0.030 0.000 2.309 273 A HA 0.634 4.957 4.320 0.004 0.000 0.298 273 A C -0.904 176.748 177.584 0.113 0.000 1.165 273 A CA -0.565 51.522 52.037 0.083 0.000 0.821 273 A CB 1.028 20.146 19.000 0.197 0.000 1.102 273 A HN 0.723 nan 8.150 nan 0.000 0.500 274 L N 3.793 125.078 121.223 0.104 0.000 2.470 274 L HA 0.789 5.132 4.340 0.004 0.000 0.268 274 L C -1.753 175.174 176.870 0.094 0.000 0.964 274 L CA -0.220 54.590 54.840 -0.050 0.000 0.839 274 L CB 1.541 43.430 42.059 -0.283 0.000 1.276 274 L HN 1.096 nan 8.230 nan 0.000 0.403 275 W N 4.631 125.878 121.300 -0.088 0.000 3.025 275 W HA 0.670 5.332 4.660 0.004 0.000 0.343 275 W C -1.619 174.947 176.519 0.080 0.000 1.246 275 W CA -1.033 56.288 57.345 -0.039 0.000 1.178 275 W CB 0.810 30.269 29.460 -0.001 0.000 1.463 275 W HN 0.720 nan 8.180 nan 0.000 0.578 276 R N 1.908 122.535 120.500 0.211 0.000 2.532 276 R HA 0.815 5.157 4.340 0.004 0.000 0.295 276 R C -1.356 175.095 176.300 0.252 0.000 0.968 276 R CA -0.556 55.575 56.100 0.053 0.000 0.916 276 R CB 1.588 31.715 30.300 -0.288 0.000 1.124 276 R HN 0.946 nan 8.270 nan 0.000 0.463 277 A N 3.325 126.333 122.820 0.312 0.000 2.530 277 A HA 0.581 4.904 4.320 0.004 0.000 0.279 277 A C 0.210 177.988 177.584 0.324 0.000 1.109 277 A CA 0.030 52.273 52.037 0.344 0.000 0.763 277 A CB 0.936 20.163 19.000 0.378 0.000 1.257 277 A HN 1.168 nan 8.150 nan 0.000 0.424 278 G N 2.237 111.138 108.800 0.169 0.000 2.527 278 G HA2 -0.304 3.659 3.960 0.004 0.000 0.268 278 G HA3 -0.304 3.659 3.960 0.004 0.000 0.268 278 G C 0.908 175.869 174.900 0.102 0.000 1.175 278 G CA 0.795 45.988 45.100 0.155 0.000 0.962 278 G HN 1.754 nan 8.290 nan 0.000 0.560 279 Q N -0.650 119.223 119.800 0.121 0.000 2.403 279 Q HA 0.250 4.592 4.340 0.004 0.000 0.203 279 Q C 0.419 176.334 176.000 -0.141 0.000 0.932 279 Q CA 0.167 55.967 55.803 -0.004 0.000 0.945 279 Q CB 0.282 28.967 28.738 -0.088 0.000 1.045 279 Q HN 0.522 nan 8.270 nan 0.000 0.511 280 W N 0.675 121.891 121.300 -0.140 0.000 2.516 280 W HA 0.518 5.180 4.660 0.004 0.000 0.343 280 W C -0.814 175.432 176.519 -0.455 0.000 1.094 280 W CA -0.858 56.253 57.345 -0.390 0.000 1.250 280 W CB 1.236 30.233 29.460 -0.771 0.000 1.308 280 W HN -0.042 nan 8.180 nan 0.000 0.588 281 L N 2.297 123.378 121.223 -0.236 0.000 2.313 281 L HA 0.478 4.820 4.340 0.004 0.000 0.283 281 L C -1.278 175.267 176.870 -0.542 0.000 1.013 281 L CA -1.028 53.664 54.840 -0.247 0.000 0.816 281 L CB 0.364 42.416 42.059 -0.012 0.000 1.236 281 L HN 0.368 nan 8.230 nan 0.000 0.419 282 W N 3.538 124.483 121.300 -0.592 0.000 2.627 282 W HA 0.827 5.489 4.660 0.004 0.000 0.339 282 W C -0.245 175.694 176.519 -0.966 0.000 1.058 282 W CA -0.640 56.178 57.345 -0.879 0.000 1.223 282 W CB 1.752 30.404 29.460 -1.346 0.000 1.389 282 W HN 0.645 nan 8.180 nan 0.000 0.541 283 A N 1.976 124.545 122.820 -0.418 0.000 2.435 283 A HA 0.837 5.160 4.320 0.004 0.000 0.304 283 A C -1.460 176.079 177.584 -0.075 0.000 1.064 283 A CA -0.795 51.099 52.037 -0.239 0.000 0.727 283 A CB 2.187 21.111 19.000 -0.127 0.000 1.284 283 A HN 0.642 nan 8.150 nan 0.000 0.415 284 Q N 0.752 120.595 119.800 0.072 0.000 2.281 284 Q HA 0.355 4.698 4.340 0.004 0.000 0.263 284 Q C -1.178 174.858 176.000 0.060 0.000 0.989 284 Q CA -0.567 55.305 55.803 0.115 0.000 0.852 284 Q CB 1.707 30.598 28.738 0.255 0.000 1.337 284 Q HN 0.828 nan 8.270 nan 0.000 0.418 285 R N 5.439 125.952 120.500 0.021 0.000 2.210 285 R HA 0.235 4.578 4.340 0.004 0.000 0.338 285 R C -0.130 176.137 176.300 -0.055 0.000 1.062 285 R CA 0.026 56.111 56.100 -0.025 0.000 0.902 285 R CB 0.294 30.575 30.300 -0.032 0.000 1.050 285 R HN 0.797 nan 8.270 nan 0.000 0.461 286 L N 3.456 124.632 121.223 -0.079 0.000 2.375 286 L HA 0.210 4.552 4.340 0.004 0.000 0.215 286 L C 1.518 178.258 176.870 -0.217 0.000 1.108 286 L CA 0.401 55.174 54.840 -0.112 0.000 0.830 286 L CB -0.065 41.938 42.059 -0.094 0.000 0.959 286 L HN 0.728 nan 8.230 nan 0.000 0.457 287 G N -1.181 107.461 108.800 -0.264 0.000 2.829 287 G HA2 0.109 4.071 3.960 0.004 0.000 0.173 287 G HA3 0.109 4.071 3.960 0.004 0.000 0.173 287 G C 0.418 174.934 174.900 -0.640 0.000 1.476 287 G CA -0.252 44.543 45.100 -0.509 0.000 1.072 287 G HN 0.215 nan 8.290 nan 0.000 0.577 288 H N -1.689 117.346 119.070 -0.058 0.000 2.893 288 H HA 0.226 4.785 4.556 0.004 0.000 0.270 288 H C 0.081 175.334 175.328 -0.125 0.000 1.095 288 H CA -0.604 55.392 56.048 -0.087 0.000 1.186 288 H CB -0.234 29.503 29.762 -0.041 0.000 1.562 288 H HN 0.117 nan 8.280 nan 0.000 0.536 289 c N 3.396 121.975 118.600 -0.036 0.000 2.514 289 c HA 0.149 4.721 4.570 0.004 0.000 0.392 289 c C 0.990 175.036 174.090 -0.074 0.000 1.294 289 c CA -0.531 55.794 56.329 -0.007 0.000 1.957 289 c CB -0.316 42.216 42.510 0.037 0.000 2.541 289 c HN 0.435 nan 8.230 nan 0.000 0.569 290 H N 2.253 121.360 119.070 0.060 0.000 2.899 290 H HA 0.204 4.763 4.556 0.004 0.000 0.303 290 H C 0.128 175.390 175.328 -0.109 0.000 1.042 290 H CA 0.725 56.744 56.048 -0.049 0.000 1.479 290 H CB 0.682 30.476 29.762 0.052 0.000 1.493 290 H HN 0.635 nan 8.280 nan 0.000 0.534 291 T N 5.311 119.755 114.554 -0.182 0.000 2.841 291 T HA 0.368 4.721 4.350 0.004 0.000 0.285 291 T C -0.640 173.941 174.700 -0.198 0.000 0.991 291 T CA -0.650 61.429 62.100 -0.035 0.000 0.966 291 T CB 0.640 69.582 68.868 0.123 0.000 0.962 291 T HN 0.305 nan 8.240 nan 0.000 0.438 292 Y N 1.145 121.650 120.300 0.341 0.000 2.509 292 Y HA 0.731 5.283 4.550 0.004 0.000 0.341 292 Y C -0.221 175.866 175.900 0.311 0.000 1.038 292 Y CA -1.365 56.863 58.100 0.212 0.000 1.089 292 Y CB 1.369 39.787 38.460 -0.070 0.000 1.241 292 Y HN 0.879 nan 8.280 nan 0.000 0.468 293 W N 0.835 122.198 121.300 0.105 0.000 2.992 293 W HA 0.938 5.601 4.660 0.004 0.000 0.342 293 W C -1.892 174.591 176.519 -0.060 0.000 1.176 293 W CA -1.616 55.702 57.345 -0.045 0.000 1.118 293 W CB 1.399 30.741 29.460 -0.197 0.000 1.457 293 W HN 0.746 nan 8.180 nan 0.000 0.573 294 A N 1.438 124.289 122.820 0.052 0.000 2.577 294 A HA 0.592 4.915 4.320 0.004 0.000 0.297 294 A C -2.156 175.601 177.584 0.288 0.000 1.060 294 A CA -0.827 51.226 52.037 0.027 0.000 0.697 294 A CB 1.223 20.298 19.000 0.125 0.000 1.281 294 A HN 0.887 nan 8.150 nan 0.000 0.402 295 V N 1.773 121.851 119.914 0.273 0.000 2.383 295 V HA 0.717 4.840 4.120 0.004 0.000 0.275 295 V C 0.549 176.775 176.094 0.220 0.000 1.036 295 V CA 0.420 62.893 62.300 0.289 0.000 0.889 295 V CB 0.907 32.929 31.823 0.333 0.000 0.985 295 V HN 1.102 nan 8.190 nan 0.000 0.459 296 S N 3.262 119.109 115.700 0.246 0.000 2.880 296 S HA 0.585 5.058 4.470 0.004 0.000 0.308 296 S C -0.631 174.025 174.600 0.093 0.000 1.195 296 S CA -0.620 57.665 58.200 0.141 0.000 0.866 296 S CB 1.620 64.864 63.200 0.072 0.000 1.254 296 S HN 0.732 nan 8.310 nan 0.000 0.571 297 E N 1.031 121.247 120.200 0.027 0.000 2.397 297 E HA 0.254 4.606 4.350 0.004 0.000 0.254 297 E C 0.911 177.585 176.600 0.123 0.000 1.231 297 E CA 0.071 56.458 56.400 -0.022 0.000 0.954 297 E CB 0.265 29.940 29.700 -0.041 0.000 1.024 297 E HN 0.512 nan 8.360 nan 0.000 0.481 298 E N 0.001 120.237 120.200 0.060 0.000 2.273 298 E HA -0.137 4.216 4.350 0.004 0.000 0.198 298 E C 0.146 176.969 176.600 0.372 0.000 1.002 298 E CA 0.796 57.311 56.400 0.191 0.000 0.828 298 E CB 0.046 29.826 29.700 0.133 0.000 0.747 298 E HN 0.282 nan 8.360 nan 0.000 0.491 299 L N 1.255 122.589 121.223 0.186 0.000 2.376 299 L HA 0.303 4.646 4.340 0.004 0.000 0.275 299 L C -0.740 175.944 176.870 -0.310 0.000 0.987 299 L CA -0.499 54.348 54.840 0.012 0.000 0.828 299 L CB 1.640 43.680 42.059 -0.032 0.000 1.249 299 L HN -0.040 nan 8.230 nan 0.000 0.409 300 L N 6.813 127.494 121.223 -0.903 0.000 2.433 300 L HA 0.320 4.662 4.340 0.004 0.000 0.275 300 L C -1.945 174.571 176.870 -0.590 0.000 1.128 300 L CA -1.270 52.975 54.840 -0.991 0.000 0.875 300 L CB 0.987 42.039 42.059 -1.679 0.000 1.171 300 L HN 0.474 nan 8.230 nan 0.000 0.463 301 P HA 0.159 nan 4.420 nan 0.000 0.275 301 P C -1.163 175.968 177.300 -0.281 0.000 1.228 301 P CA -0.491 62.447 63.100 -0.269 0.000 0.786 301 P CB 0.452 32.043 31.700 -0.182 0.000 0.927 302 N N 1.067 119.625 118.700 -0.237 0.000 2.442 302 N HA 0.234 4.976 4.740 0.004 0.000 0.265 302 N C -0.236 175.185 175.510 -0.150 0.000 1.138 302 N CA 0.091 53.007 53.050 -0.225 0.000 0.956 302 N CB -0.073 38.306 38.487 -0.181 0.000 1.067 302 N HN 0.361 nan 8.380 nan 0.000 0.474 303 S N -0.887 114.743 115.700 -0.117 0.000 2.593 303 S HA 0.268 4.740 4.470 0.004 0.000 0.178 303 S C 1.024 175.667 174.600 0.072 0.000 1.114 303 S CA -0.380 57.800 58.200 -0.034 0.000 1.199 303 S CB -0.184 62.984 63.200 -0.052 0.000 1.564 303 S HN 0.662 nan 8.310 nan 0.000 0.407 304 G N 1.189 110.012 108.800 0.037 0.000 2.374 304 G HA2 -0.315 3.647 3.960 0.004 0.000 0.322 304 G HA3 -0.315 3.647 3.960 0.004 0.000 0.322 304 G C 0.245 175.218 174.900 0.123 0.000 0.986 304 G CA 1.418 46.557 45.100 0.064 0.000 0.712 304 G HN 0.783 nan 8.290 nan 0.000 0.525 305 H N -0.618 118.489 119.070 0.061 0.000 2.502 305 H HA 0.564 5.123 4.556 0.004 0.000 0.338 305 H C 1.136 176.594 175.328 0.216 0.000 1.155 305 H CA 0.375 56.471 56.048 0.079 0.000 1.237 305 H CB 1.229 31.015 29.762 0.040 0.000 1.534 305 H HN 0.232 nan 8.280 nan 0.000 0.523 306 G N 1.508 110.364 108.800 0.094 0.000 2.621 306 G HA2 0.247 4.210 3.960 0.004 0.000 0.271 306 G HA3 0.247 4.210 3.960 0.004 0.000 0.271 306 G C -2.179 172.453 174.900 -0.446 0.000 1.236 306 G CA -1.042 43.950 45.100 -0.179 0.000 0.958 306 G HN 0.495 nan 8.290 nan 0.000 0.512 307 P HA 0.206 nan 4.420 nan 0.000 0.276 307 P C -0.285 176.551 177.300 -0.773 0.000 1.261 307 P CA -0.398 61.910 63.100 -1.321 0.000 0.800 307 P CB 1.276 31.893 31.700 -1.806 0.000 1.066 308 D N -0.626 119.292 120.400 -0.805 0.000 2.263 308 D HA 0.077 4.720 4.640 0.004 0.000 0.208 308 D C 1.240 176.938 176.300 -1.003 0.000 0.971 308 D CA 1.480 55.025 54.000 -0.758 0.000 0.867 308 D CB -0.171 40.205 40.800 -0.707 0.000 0.929 308 D HN 0.684 nan 8.370 nan 0.000 0.492 309 G N -0.479 107.525 108.800 -1.327 0.000 2.315 309 G HA2 0.198 4.161 3.960 0.004 0.000 0.294 309 G HA3 0.198 4.161 3.960 0.004 0.000 0.294 309 G C -1.778 172.851 174.900 -0.451 0.000 1.300 309 G CA -0.831 43.715 45.100 -0.924 0.000 0.843 309 G HN 0.028 nan 8.290 nan 0.000 0.527 310 E N -0.334 119.912 120.200 0.077 0.000 2.179 310 E HA 0.572 4.925 4.350 0.004 0.000 0.275 310 E C -0.308 176.549 176.600 0.428 0.000 0.945 310 E CA -0.728 55.779 56.400 0.178 0.000 0.792 310 E CB 1.922 31.642 29.700 0.033 0.000 1.125 310 E HN 0.343 nan 8.360 nan 0.000 0.397 311 V N 6.936 127.067 119.914 0.363 0.000 2.529 311 V HA 0.143 4.266 4.120 0.004 0.000 0.292 311 V C -1.692 174.477 176.094 0.125 0.000 1.028 311 V CA -0.949 61.503 62.300 0.253 0.000 1.074 311 V CB 0.401 32.347 31.823 0.204 0.000 0.958 311 V HN 0.735 nan 8.190 nan 0.000 0.481 312 P HA 0.203 nan 4.420 nan 0.000 0.274 312 P C -0.026 177.300 177.300 0.044 0.000 1.237 312 P CA -0.448 62.695 63.100 0.073 0.000 0.793 312 P CB 1.718 33.462 31.700 0.074 0.000 0.977 313 K N 0.602 121.020 120.400 0.030 0.000 2.286 313 K HA 0.020 4.343 4.320 0.004 0.000 0.203 313 K C 1.305 177.913 176.600 0.014 0.000 1.078 313 K CA 0.355 56.648 56.287 0.010 0.000 0.957 313 K CB -0.056 32.437 32.500 -0.011 0.000 1.018 313 K HN 0.154 nan 8.250 nan 0.000 0.484 314 D N 0.953 121.363 120.400 0.017 0.000 2.178 314 D HA -0.085 4.557 4.640 0.004 0.000 0.201 314 D C 0.541 176.848 176.300 0.011 0.000 0.980 314 D CA 1.335 55.342 54.000 0.011 0.000 0.842 314 D CB 0.203 41.011 40.800 0.013 0.000 0.948 314 D HN 0.282 nan 8.370 nan 0.000 0.472 315 K N 1.273 121.687 120.400 0.023 0.000 2.509 315 K HA 0.305 4.628 4.320 0.004 0.000 0.266 315 K C -0.064 176.570 176.600 0.056 0.000 0.987 315 K CA -0.936 55.365 56.287 0.024 0.000 0.868 315 K CB 1.347 33.850 32.500 0.005 0.000 1.421 315 K HN 0.023 nan 8.250 nan 0.000 0.444 316 E N 0.289 120.534 120.200 0.076 0.000 2.409 316 E HA 0.483 4.836 4.350 0.004 0.000 0.257 316 E C 0.242 176.910 176.600 0.114 0.000 1.150 316 E CA -0.161 56.314 56.400 0.124 0.000 0.942 316 E CB 0.999 30.788 29.700 0.149 0.000 0.979 316 E HN 0.852 nan 8.360 nan 0.000 0.447 317 G N -0.521 108.349 108.800 0.116 0.000 2.662 317 G HA2 0.502 4.465 3.960 0.004 0.000 0.302 317 G HA3 0.502 4.465 3.960 0.004 0.000 0.302 317 G C -0.426 174.413 174.900 -0.102 0.000 1.389 317 G CA -0.520 44.609 45.100 0.048 0.000 0.998 317 G HN 0.563 nan 8.290 nan 0.000 0.502 318 G N -0.176 108.426 108.800 -0.330 0.000 2.354 318 G HA2 0.417 4.380 3.960 0.004 0.000 0.266 318 G HA3 0.417 4.380 3.960 0.004 0.000 0.266 318 G C 0.416 175.111 174.900 -0.342 0.000 1.242 318 G CA -0.137 44.500 45.100 -0.772 0.000 0.923 318 G HN 0.669 nan 8.290 nan 0.000 0.476 319 V N 2.666 122.397 119.914 -0.306 0.000 3.612 319 V HA 0.369 4.492 4.120 0.004 0.000 0.268 319 V C -0.232 175.893 176.094 0.051 0.000 1.365 319 V CA 0.300 62.371 62.300 -0.381 0.000 1.044 319 V CB -0.292 31.106 31.823 -0.708 0.000 0.820 319 V HN 0.620 nan 8.190 nan 0.000 0.444 320 F N 0.424 120.294 119.950 -0.133 0.000 2.635 320 F HA 0.586 5.115 4.527 0.005 0.000 0.314 320 F C -1.886 173.517 175.800 -0.662 0.000 1.119 320 F CA -0.805 57.049 58.000 -0.243 0.000 1.000 320 F CB 1.749 40.671 39.000 -0.130 0.000 1.278 320 F HN -0.094 nan 8.300 nan 0.000 0.446 321 D N 5.393 124.824 120.400 -1.614 0.000 2.481 321 D HA 0.202 4.845 4.640 0.004 0.000 0.246 321 D C 0.358 175.930 176.300 -1.213 0.000 1.109 321 D CA -0.362 52.593 54.000 -1.741 0.000 0.845 321 D CB 1.958 41.625 40.800 -1.889 0.000 1.160 321 D HN 0.640 nan 8.370 nan 0.000 0.534 322 L N 4.487 125.314 121.223 -0.660 0.000 2.131 322 L HA 0.132 4.475 4.340 0.004 0.000 0.210 322 L C 1.927 178.740 176.870 -0.096 0.000 1.092 322 L CA 2.165 56.898 54.840 -0.178 0.000 0.759 322 L CB -0.577 41.539 42.059 0.096 0.000 0.903 322 L HN 0.591 nan 8.230 nan 0.000 0.435 323 G N 0.652 109.267 108.800 -0.308 0.000 2.639 323 G HA2 -0.251 3.712 3.960 0.004 0.000 0.216 323 G HA3 -0.251 3.712 3.960 0.004 0.000 0.216 323 G C -0.604 174.388 174.900 0.152 0.000 1.267 323 G CA 1.036 45.998 45.100 -0.229 0.000 0.801 323 G HN 0.433 nan 8.290 nan 0.000 0.592 324 P HA -0.126 nan 4.420 nan 0.000 0.221 324 P C 1.622 178.971 177.300 0.083 0.000 1.145 324 P CA 0.920 64.098 63.100 0.129 0.000 0.795 324 P CB -0.134 31.573 31.700 0.013 0.000 0.775 325 F N 0.853 120.746 119.950 -0.095 0.000 2.163 325 F HA -0.061 4.468 4.527 0.004 0.000 0.297 325 F C 2.151 177.993 175.800 0.070 0.000 1.094 325 F CA 1.167 59.165 58.000 -0.003 0.000 1.290 325 F CB -0.725 38.302 39.000 0.045 0.000 1.017 325 F HN -0.294 nan 8.300 nan 0.000 0.483 326 I N 0.305 121.030 120.570 0.259 0.000 2.439 326 I HA -0.199 3.974 4.170 0.004 0.000 0.251 326 I C 2.457 178.587 176.117 0.022 0.000 1.139 326 I CA 1.158 62.547 61.300 0.149 0.000 1.438 326 I CB -0.477 37.674 38.000 0.252 0.000 1.085 326 I HN 0.228 nan 8.210 nan 0.000 0.427 327 V N -1.448 118.499 119.914 0.056 0.000 2.358 327 V HA -0.225 3.898 4.120 0.004 0.000 0.246 327 V C 1.905 177.975 176.094 -0.040 0.000 1.047 327 V CA 1.914 64.211 62.300 -0.005 0.000 1.035 327 V CB -0.777 31.035 31.823 -0.018 0.000 0.658 327 V HN 0.250 nan 8.190 nan 0.000 0.452 328 D N 0.518 120.876 120.400 -0.069 0.000 2.117 328 D HA -0.112 4.531 4.640 0.004 0.000 0.197 328 D C 1.978 178.225 176.300 -0.088 0.000 0.987 328 D CA 1.668 55.616 54.000 -0.087 0.000 0.829 328 D CB -0.388 40.331 40.800 -0.134 0.000 0.961 328 D HN 0.490 nan 8.370 nan 0.000 0.460 329 L N 0.708 121.809 121.223 -0.203 0.000 2.127 329 L HA -0.107 4.235 4.340 0.004 0.000 0.211 329 L C 2.005 178.902 176.870 0.045 0.000 1.089 329 L CA 1.257 56.032 54.840 -0.108 0.000 0.757 329 L CB -0.302 41.632 42.059 -0.208 0.000 0.899 329 L HN 0.023 nan 8.230 nan 0.000 0.434 330 I N -0.851 119.710 120.570 -0.015 0.000 2.163 330 I HA -0.281 3.892 4.170 0.004 0.000 0.240 330 I C 2.343 178.465 176.117 0.008 0.000 1.081 330 I CA 1.709 62.998 61.300 -0.018 0.000 1.353 330 I CB -0.904 37.071 38.000 -0.042 0.000 1.054 330 I HN 0.427 nan 8.210 nan 0.000 0.407 331 T N -1.114 113.449 114.554 0.016 0.000 2.977 331 T HA -0.217 4.135 4.350 0.004 0.000 0.271 331 T C 1.591 176.338 174.700 0.079 0.000 1.105 331 T CA 0.931 63.047 62.100 0.026 0.000 1.116 331 T CB -0.599 68.282 68.868 0.021 0.000 0.878 331 T HN 0.335 nan 8.240 nan 0.000 0.509 332 F N 2.976 122.899 119.950 -0.045 0.000 2.387 332 F HA 0.112 4.642 4.527 0.004 0.000 0.294 332 F C 2.435 178.231 175.800 -0.006 0.000 1.093 332 F CA 1.220 59.204 58.000 -0.027 0.000 1.420 332 F CB -0.565 38.414 39.000 -0.036 0.000 1.086 332 F HN 0.301 nan 8.300 nan 0.000 0.531 333 T N -2.536 111.939 114.554 -0.133 0.000 3.035 333 T HA -0.091 4.261 4.350 0.004 0.000 0.268 333 T C 1.421 176.017 174.700 -0.175 0.000 1.109 333 T CA 1.400 63.385 62.100 -0.191 0.000 1.119 333 T CB -0.485 68.368 68.868 -0.027 0.000 0.900 333 T HN 0.479 nan 8.240 nan 0.000 0.503 334 E N 0.982 121.106 120.200 -0.126 0.000 2.385 334 E HA 0.318 4.670 4.350 0.004 0.000 0.194 334 E C 1.443 177.979 176.600 -0.108 0.000 1.013 334 E CA 0.152 56.496 56.400 -0.093 0.000 0.866 334 E CB -0.061 29.606 29.700 -0.055 0.000 0.832 334 E HN 0.635 nan 8.360 nan 0.000 0.500 335 G N 2.064 110.773 108.800 -0.151 0.000 2.165 335 G HA2 -0.272 3.691 3.960 0.004 0.000 0.226 335 G HA3 -0.272 3.691 3.960 0.004 0.000 0.226 335 G C 0.663 175.538 174.900 -0.041 0.000 1.035 335 G CA 0.527 45.552 45.100 -0.125 0.000 0.744 335 G HN 0.356 nan 8.290 nan 0.000 0.501 336 S N -1.423 114.271 115.700 -0.010 0.000 2.730 336 S HA 0.668 5.141 4.470 0.004 0.000 0.244 336 S C 0.823 175.450 174.600 0.044 0.000 1.022 336 S CA 0.696 58.903 58.200 0.011 0.000 1.014 336 S CB 1.117 64.316 63.200 -0.002 0.000 0.963 336 S HN 1.905 nan 8.310 nan 0.000 0.540 337 G N 0.862 109.721 108.800 0.098 0.000 2.649 337 G HA2 0.636 4.598 3.960 0.004 0.000 0.290 337 G HA3 0.636 4.598 3.960 0.004 0.000 0.290 337 G C -1.736 173.305 174.900 0.235 0.000 1.426 337 G CA -1.138 44.038 45.100 0.127 0.000 0.794 337 G HN 0.286 nan 8.290 nan 0.000 0.483 338 R N 0.023 120.596 120.500 0.122 0.000 2.500 338 R HA 0.656 4.999 4.340 0.004 0.000 0.277 338 R C 0.608 176.788 176.300 -0.198 0.000 1.026 338 R CA -0.625 55.504 56.100 0.048 0.000 1.058 338 R CB 1.029 31.322 30.300 -0.012 0.000 1.078 338 R HN 0.449 nan 8.270 nan 0.000 0.509 339 S N 3.202 118.525 115.700 -0.628 0.000 2.544 339 S HA 0.107 4.579 4.470 0.004 0.000 0.290 339 S C -1.738 172.604 174.600 -0.430 0.000 1.276 339 S CA -1.085 56.461 58.200 -1.091 0.000 1.075 339 S CB 0.016 62.610 63.200 -1.009 0.000 0.849 339 S HN 0.436 nan 8.310 nan 0.000 0.494 340 P HA 0.149 nan 4.420 nan 0.000 0.269 340 P C -0.602 176.754 177.300 0.093 0.000 1.209 340 P CA -0.206 62.803 63.100 -0.153 0.000 0.776 340 P CB 0.501 31.943 31.700 -0.430 0.000 0.876 341 R N 1.697 122.290 120.500 0.155 0.000 2.531 341 R HA 0.282 4.624 4.340 0.004 0.000 0.273 341 R C 0.324 176.857 176.300 0.389 0.000 1.070 341 R CA -0.034 56.135 56.100 0.115 0.000 1.112 341 R CB 0.249 30.591 30.300 0.070 0.000 1.049 341 R HN 0.624 nan 8.270 nan 0.000 0.508 342 Y N -2.361 118.095 120.300 0.261 0.000 2.795 342 Y HA 0.467 5.019 4.550 0.004 0.000 0.274 342 Y C -0.270 175.584 175.900 -0.076 0.000 1.035 342 Y CA -0.910 57.224 58.100 0.056 0.000 1.252 342 Y CB -0.044 38.401 38.460 -0.024 0.000 1.399 342 Y HN 0.461 nan 8.280 nan 0.000 0.579 343 A N 2.778 125.512 122.820 -0.142 0.000 2.354 343 A HA 0.596 4.918 4.320 0.004 0.000 0.281 343 A C -0.533 177.055 177.584 0.006 0.000 1.174 343 A CA -0.383 51.627 52.037 -0.045 0.000 0.828 343 A CB -0.049 18.931 19.000 -0.034 0.000 1.099 343 A HN 0.441 nan 8.150 nan 0.000 0.516 344 L N 2.501 123.672 121.223 -0.086 0.000 2.276 344 L HA 0.331 4.674 4.340 0.004 0.000 0.286 344 L C -0.886 175.807 176.870 -0.294 0.000 1.061 344 L CA -0.150 54.623 54.840 -0.112 0.000 0.807 344 L CB 0.831 42.849 42.059 -0.068 0.000 1.177 344 L HN 0.773 nan 8.230 nan 0.000 0.429 345 W N 3.649 124.854 121.300 -0.158 0.000 2.532 345 W HA 0.484 5.147 4.660 0.004 0.000 0.321 345 W C -0.787 175.653 176.519 -0.130 0.000 1.037 345 W CA -0.230 57.100 57.345 -0.024 0.000 1.220 345 W CB 1.357 30.867 29.460 0.084 0.000 1.361 345 W HN 0.145 nan 8.180 nan 0.000 0.468 346 F N 3.356 123.602 119.950 0.493 0.000 2.426 346 F HA 0.412 4.941 4.527 0.004 0.000 0.348 346 F C 0.121 176.218 175.800 0.495 0.000 1.124 346 F CA -1.043 57.234 58.000 0.461 0.000 1.008 346 F CB 1.094 40.275 39.000 0.301 0.000 1.139 346 F HN 0.137 nan 8.300 nan 0.000 0.452 347 C N 5.637 125.361 119.300 0.706 0.000 2.255 347 C HA 0.816 5.279 4.460 0.004 0.000 0.326 347 C C -0.423 174.913 174.990 0.577 0.000 1.258 347 C CA -0.504 58.897 59.018 0.638 0.000 1.676 347 C CB -0.590 27.622 27.740 0.786 0.000 2.314 347 C HN 0.611 nan 8.230 nan 0.000 0.509 348 V N 7.357 127.548 119.914 0.462 0.000 2.370 348 V HA 0.722 4.844 4.120 0.004 0.000 0.279 348 V C 0.985 177.295 176.094 0.360 0.000 1.029 348 V CA 0.237 62.754 62.300 0.361 0.000 0.870 348 V CB 1.036 33.017 31.823 0.264 0.000 0.984 348 V HN 1.117 nan 8.190 nan 0.000 0.451 349 G N 3.432 112.449 108.800 0.362 0.000 2.887 349 G HA2 0.623 4.586 3.960 0.004 0.000 0.277 349 G HA3 0.623 4.586 3.960 0.004 0.000 0.277 349 G C -0.484 174.540 174.900 0.208 0.000 1.346 349 G CA -0.608 44.711 45.100 0.365 0.000 1.058 349 G HN 0.628 nan 8.290 nan 0.000 0.535 350 E N -0.965 119.349 120.200 0.190 0.000 2.385 350 E HA 0.222 4.575 4.350 0.004 0.000 0.254 350 E C 1.652 178.383 176.600 0.219 0.000 1.228 350 E CA 0.248 56.717 56.400 0.115 0.000 0.956 350 E CB 0.967 30.713 29.700 0.077 0.000 1.116 350 E HN 0.440 nan 8.360 nan 0.000 0.507 351 S N 0.170 115.985 115.700 0.191 0.000 2.406 351 S HA -0.111 4.361 4.470 0.004 0.000 0.228 351 S C 0.626 175.453 174.600 0.379 0.000 1.020 351 S CA 0.054 58.381 58.200 0.212 0.000 0.965 351 S CB -0.055 63.239 63.200 0.157 0.000 0.798 351 S HN 0.617 nan 8.310 nan 0.000 0.488 352 W N 5.355 126.735 121.300 0.134 0.000 2.546 352 W HA 0.276 4.939 4.660 0.004 0.000 0.323 352 W C -2.535 174.077 176.519 0.154 0.000 1.272 352 W CA -2.357 55.061 57.345 0.121 0.000 1.404 352 W CB 0.928 30.414 29.460 0.044 0.000 1.411 352 W HN 0.214 nan 8.180 nan 0.000 0.480 353 P HA -0.094 nan 4.420 nan 0.000 0.246 353 P C 0.056 177.131 177.300 -0.376 0.000 1.675 353 P CA 0.855 63.770 63.100 -0.307 0.000 0.908 353 P CB 0.325 31.724 31.700 -0.502 0.000 1.890 354 Q N 0.056 119.697 119.800 -0.267 0.000 2.157 354 Q HA 0.021 4.363 4.340 0.004 0.000 0.235 354 Q C 1.140 177.163 176.000 0.039 0.000 0.803 354 Q CA 0.313 56.028 55.803 -0.148 0.000 0.967 354 Q CB 0.451 29.123 28.738 -0.109 0.000 1.150 354 Q HN 0.471 nan 8.270 nan 0.000 0.482 355 D N 0.471 120.941 120.400 0.116 0.000 2.323 355 D HA -0.113 4.529 4.640 0.004 0.000 0.209 355 D C -0.206 176.158 176.300 0.106 0.000 0.973 355 D CA 0.176 54.275 54.000 0.164 0.000 0.874 355 D CB 0.032 41.024 40.800 0.321 0.000 0.930 355 D HN 0.078 nan 8.370 nan 0.000 0.521 356 Q N 0.792 120.636 119.800 0.074 0.000 2.448 356 Q HA -0.140 4.202 4.340 0.004 0.000 0.356 356 Q C -1.646 174.403 176.000 0.082 0.000 1.430 356 Q CA 0.381 56.204 55.803 0.034 0.000 1.011 356 Q CB -1.429 27.306 28.738 -0.004 0.000 1.203 356 Q HN 0.370 nan 8.270 nan 0.000 0.351 357 P HA -0.243 nan 4.420 nan 0.000 0.216 357 P C 0.888 178.304 177.300 0.193 0.000 1.150 357 P CA 1.281 64.529 63.100 0.247 0.000 0.843 357 P CB -0.307 31.648 31.700 0.425 0.000 0.787 358 W N 1.210 122.463 121.300 -0.077 0.000 2.538 358 W HA -0.091 4.571 4.660 0.005 0.000 0.254 358 W C 1.065 177.528 176.519 -0.093 0.000 1.249 358 W CA 1.338 58.616 57.345 -0.112 0.000 1.253 358 W CB -0.285 29.014 29.460 -0.268 0.000 1.130 358 W HN 0.014 nan 8.180 nan 0.000 0.618 359 T N 0.773 115.301 114.554 -0.043 0.000 2.781 359 T HA -0.120 4.233 4.350 0.004 0.000 0.252 359 T C 1.460 176.065 174.700 -0.158 0.000 1.039 359 T CA 1.564 63.595 62.100 -0.115 0.000 1.147 359 T CB 0.003 68.839 68.868 -0.053 0.000 0.865 359 T HN -0.064 nan 8.240 nan 0.000 0.423 360 K N 0.925 121.254 120.400 -0.118 0.000 2.305 360 K HA 0.251 4.573 4.320 0.004 0.000 0.199 360 K C 0.509 177.036 176.600 -0.122 0.000 1.047 360 K CA 0.068 56.278 56.287 -0.128 0.000 0.976 360 K CB -0.028 32.383 32.500 -0.150 0.000 0.765 360 K HN 0.139 nan 8.250 nan 0.000 0.474 361 R N 0.667 121.107 120.500 -0.101 0.000 3.322 361 R HA -0.186 4.157 4.340 0.004 0.000 0.253 361 R C -0.003 176.328 176.300 0.051 0.000 0.987 361 R CA -0.004 56.064 56.100 -0.053 0.000 0.666 361 R CB -1.858 28.311 30.300 -0.219 0.000 1.072 361 R HN 0.065 nan 8.270 nan 0.000 0.447 362 L N -0.411 120.863 121.223 0.087 0.000 2.201 362 L HA -0.044 4.299 4.340 0.004 0.000 0.212 362 L C 0.988 178.049 176.870 0.317 0.000 1.105 362 L CA 1.610 56.542 54.840 0.153 0.000 0.775 362 L CB 0.299 42.381 42.059 0.040 0.000 0.913 362 L HN 0.171 nan 8.230 nan 0.000 0.440 363 V N 1.193 121.334 119.914 0.378 0.000 2.357 363 V HA 0.383 4.506 4.120 0.004 0.000 0.281 363 V C -0.149 176.209 176.094 0.440 0.000 1.015 363 V CA -0.479 62.084 62.300 0.439 0.000 0.827 363 V CB 1.481 33.525 31.823 0.368 0.000 1.018 363 V HN 0.001 nan 8.190 nan 0.000 0.432 364 M N 4.754 124.648 119.600 0.489 0.000 2.383 364 M HA 0.660 5.142 4.480 0.004 0.000 0.325 364 M C -0.881 175.778 176.300 0.597 0.000 1.092 364 M CA -0.698 54.922 55.300 0.532 0.000 0.961 364 M CB 2.114 34.996 32.600 0.470 0.000 1.672 364 M HN 0.272 nan 8.290 nan 0.000 0.438 365 V N 2.715 122.955 119.914 0.542 0.000 2.483 365 V HA 0.425 4.548 4.120 0.004 0.000 0.297 365 V C -0.246 175.972 176.094 0.206 0.000 1.027 365 V CA -0.970 61.568 62.300 0.397 0.000 0.855 365 V CB 2.235 34.256 31.823 0.329 0.000 0.995 365 V HN 0.802 nan 8.190 nan 0.000 0.424 366 K N 3.965 124.289 120.400 -0.127 0.000 2.183 366 K HA 0.743 5.065 4.320 0.004 0.000 0.274 366 K C -1.403 175.085 176.600 -0.186 0.000 1.009 366 K CA -0.410 55.477 56.287 -0.668 0.000 0.888 366 K CB 1.740 33.488 32.500 -1.254 0.000 1.078 366 K HN 0.480 nan 8.250 nan 0.000 0.459 367 V N 4.833 124.691 119.914 -0.093 0.000 2.444 367 V HA 0.336 4.459 4.120 0.004 0.000 0.294 367 V C -0.850 175.289 176.094 0.076 0.000 1.022 367 V CA -0.911 61.440 62.300 0.085 0.000 0.850 367 V CB 1.697 33.659 31.823 0.232 0.000 0.992 367 V HN 0.546 nan 8.190 nan 0.000 0.426 368 V N 7.682 127.666 119.914 0.118 0.000 2.407 368 V HA 0.424 4.546 4.120 0.004 0.000 0.291 368 V C -2.278 173.874 176.094 0.097 0.000 1.018 368 V CA -1.822 60.551 62.300 0.122 0.000 0.842 368 V CB 2.667 34.561 31.823 0.118 0.000 0.996 368 V HN 0.729 nan 8.190 nan 0.000 0.426 369 P HA 0.118 nan 4.420 nan 0.000 0.274 369 P C 1.104 178.196 177.300 -0.347 0.000 1.291 369 P CA -0.041 62.947 63.100 -0.187 0.000 0.815 369 P CB 0.859 32.522 31.700 -0.061 0.000 0.897 370 T N 0.319 114.656 114.554 -0.363 0.000 2.822 370 T HA -0.276 4.077 4.350 0.004 0.000 0.270 370 T C 1.725 176.213 174.700 -0.354 0.000 1.064 370 T CA 1.786 63.650 62.100 -0.394 0.000 1.131 370 T CB -1.608 66.932 68.868 -0.547 0.000 0.858 370 T HN 0.533 nan 8.240 nan 0.000 0.483 371 C N 1.477 120.520 119.300 -0.429 0.000 2.425 371 C HA 0.138 4.601 4.460 0.004 0.000 0.277 371 C C 2.626 177.373 174.990 -0.405 0.000 1.280 371 C CA 0.053 58.818 59.018 -0.423 0.000 1.744 371 C CB -1.894 25.383 27.740 -0.772 0.000 1.989 371 C HN 0.535 nan 8.230 nan 0.000 0.491 372 L N 0.891 121.790 121.223 -0.541 0.000 2.093 372 L HA -0.088 4.255 4.340 0.004 0.000 0.208 372 L C 3.230 179.761 176.870 -0.565 0.000 1.085 372 L CA 1.883 56.414 54.840 -0.515 0.000 0.755 372 L CB -0.880 40.745 42.059 -0.724 0.000 0.904 372 L HN 0.400 nan 8.230 nan 0.000 0.435 373 R N 0.843 120.852 120.500 -0.819 0.000 2.096 373 R HA -0.148 4.194 4.340 0.004 0.000 0.235 373 R C 2.272 178.416 176.300 -0.259 0.000 1.127 373 R CA 1.394 57.037 56.100 -0.761 0.000 0.968 373 R CB -0.159 29.855 30.300 -0.477 0.000 0.861 373 R HN 0.308 nan 8.270 nan 0.000 0.440 374 A N 1.058 123.774 122.820 -0.175 0.000 1.969 374 A HA -0.045 4.278 4.320 0.004 0.000 0.218 374 A C 2.167 179.740 177.584 -0.018 0.000 1.169 374 A CA 0.839 52.845 52.037 -0.052 0.000 0.635 374 A CB -0.338 18.669 19.000 0.011 0.000 0.810 374 A HN 0.340 nan 8.150 nan 0.000 0.445 375 L N 0.054 121.286 121.223 0.014 0.000 2.141 375 L HA -0.134 4.208 4.340 0.004 0.000 0.209 375 L C 2.644 179.656 176.870 0.237 0.000 1.094 375 L CA 1.390 56.339 54.840 0.182 0.000 0.763 375 L CB -0.506 41.705 42.059 0.254 0.000 0.908 375 L HN 0.467 nan 8.230 nan 0.000 0.437 376 V N -3.946 116.070 119.914 0.171 0.000 2.488 376 V HA -0.107 4.016 4.120 0.004 0.000 0.246 376 V C 2.330 178.541 176.094 0.195 0.000 1.046 376 V CA 1.140 63.564 62.300 0.207 0.000 1.053 376 V CB -0.510 31.427 31.823 0.189 0.000 0.679 376 V HN 0.289 nan 8.190 nan 0.000 0.458 377 E N 0.296 120.560 120.200 0.107 0.000 2.110 377 E HA -0.225 4.128 4.350 0.004 0.000 0.193 377 E C 2.013 178.634 176.600 0.036 0.000 0.988 377 E CA 1.968 58.414 56.400 0.076 0.000 0.804 377 E CB -0.266 29.454 29.700 0.033 0.000 0.745 377 E HN 0.679 nan 8.360 nan 0.000 0.458 378 M N 0.278 119.865 119.600 -0.020 0.000 2.175 378 M HA -0.054 4.429 4.480 0.004 0.000 0.264 378 M C 1.964 178.192 176.300 -0.120 0.000 1.063 378 M CA 1.690 56.873 55.300 -0.195 0.000 1.119 378 M CB -0.377 31.919 32.600 -0.508 0.000 1.377 378 M HN 0.036 nan 8.290 nan 0.000 0.415 379 A N 0.257 123.155 122.820 0.131 0.000 1.877 379 A HA -0.166 4.157 4.320 0.004 0.000 0.216 379 A C 2.266 179.913 177.584 0.105 0.000 1.186 379 A CA 1.901 54.086 52.037 0.246 0.000 0.620 379 A CB -0.585 18.678 19.000 0.438 0.000 0.822 379 A HN 0.584 nan 8.150 nan 0.000 0.443 380 R N -0.659 119.942 120.500 0.169 0.000 2.061 380 R HA -0.040 4.303 4.340 0.004 0.000 0.230 380 R C 1.301 177.617 176.300 0.027 0.000 1.140 380 R CA 1.445 57.607 56.100 0.103 0.000 0.940 380 R CB -0.582 29.836 30.300 0.197 0.000 0.839 380 R HN 0.303 nan 8.270 nan 0.000 0.429 381 V N 0.974 120.901 119.914 0.023 0.000 3.458 381 V HA 0.019 4.141 4.120 0.004 0.000 0.318 381 V C 1.225 177.296 176.094 -0.039 0.000 1.182 381 V CA 1.245 63.539 62.300 -0.010 0.000 1.303 381 V CB -0.063 31.751 31.823 -0.016 0.000 1.073 381 V HN 0.576 nan 8.190 nan 0.000 0.418 382 G N -0.076 108.703 108.800 -0.036 0.000 2.649 382 G HA2 0.161 4.124 3.960 0.004 0.000 0.199 382 G HA3 0.161 4.124 3.960 0.004 0.000 0.199 382 G C 1.272 176.152 174.900 -0.033 0.000 1.085 382 G CA 0.570 45.644 45.100 -0.043 0.000 0.804 382 G HN 0.541 nan 8.290 nan 0.000 0.671 383 G N 0.786 109.559 108.800 -0.044 0.000 2.985 383 G HA2 0.356 4.318 3.960 0.004 0.000 0.209 383 G HA3 0.356 4.318 3.960 0.004 0.000 0.209 383 G C 1.526 176.401 174.900 -0.042 0.000 1.165 383 G CA 1.232 46.299 45.100 -0.055 0.000 0.776 383 G HN 0.515 nan 8.290 nan 0.000 0.541 384 A N 0.326 123.126 122.820 -0.032 0.000 1.970 384 A HA 0.398 4.721 4.320 0.004 0.000 0.216 384 A C 1.731 179.302 177.584 -0.023 0.000 1.170 384 A CA 1.549 53.572 52.037 -0.024 0.000 0.645 384 A CB -0.081 18.908 19.000 -0.018 0.000 0.816 384 A HN 0.726 nan 8.150 nan 0.000 0.447 385 S N -2.618 113.067 115.700 -0.025 0.000 2.840 385 S HA 0.507 4.980 4.470 0.004 0.000 0.307 385 S C 0.274 174.860 174.600 -0.024 0.000 1.180 385 S CA 0.315 58.501 58.200 -0.023 0.000 0.846 385 S CB 1.063 64.250 63.200 -0.021 0.000 1.233 385 S HN 0.781 nan 8.310 nan 0.000 0.548 386 S N -0.568 115.119 115.700 -0.021 0.000 2.730 386 S HA 0.367 4.839 4.470 0.004 0.000 0.244 386 S C 0.357 174.945 174.600 -0.020 0.000 1.022 386 S CA -0.247 57.941 58.200 -0.021 0.000 1.014 386 S CB -1.036 62.152 63.200 -0.019 0.000 0.963 386 S HN 0.761 nan 8.310 nan 0.000 0.540 387 L N -0.339 120.872 121.223 -0.021 0.000 2.783 387 L HA 0.758 5.101 4.340 0.004 0.000 0.205 387 L C -0.103 176.752 176.870 -0.024 0.000 1.985 387 L CA -0.916 53.912 54.840 -0.020 0.000 2.546 387 L CB -0.632 41.416 42.059 -0.019 0.000 2.829 387 L HN -0.036 nan 8.230 nan 0.000 0.614 388 E N 0.711 120.897 120.200 -0.024 0.000 2.191 388 E HA 0.439 4.792 4.350 0.004 0.000 0.278 388 E C -1.160 175.416 176.600 -0.039 0.000 0.972 388 E CA -0.594 55.789 56.400 -0.028 0.000 0.804 388 E CB 1.135 30.823 29.700 -0.019 0.000 1.110 388 E HN 0.397 nan 8.360 nan 0.000 0.394 389 N N 1.118 119.783 118.700 -0.057 0.000 2.240 389 N HA 0.314 5.057 4.740 0.004 0.000 0.302 389 N C -1.152 174.307 175.510 -0.085 0.000 1.106 389 N CA -0.480 52.526 53.050 -0.074 0.000 0.778 389 N CB 2.324 40.752 38.487 -0.098 0.000 1.431 389 N HN 0.253 nan 8.380 nan 0.000 0.479 390 T N 0.540 115.047 114.554 -0.078 0.000 2.799 390 T HA 0.335 4.688 4.350 0.004 0.000 0.286 390 T C -0.252 174.385 174.700 -0.105 0.000 0.973 390 T CA -0.381 61.672 62.100 -0.080 0.000 1.035 390 T CB 1.413 70.243 68.868 -0.062 0.000 0.932 390 T HN 0.180 nan 8.240 nan 0.000 0.469 391 V N 3.377 123.220 119.914 -0.117 0.000 2.540 391 V HA 0.444 4.566 4.120 0.004 0.000 0.302 391 V C -1.048 174.959 176.094 -0.145 0.000 1.035 391 V CA -0.859 61.361 62.300 -0.134 0.000 0.873 391 V CB 1.830 33.555 31.823 -0.163 0.000 0.992 391 V HN 0.853 nan 8.190 nan 0.000 0.428 392 D N 5.215 125.493 120.400 -0.203 0.000 2.359 392 D HA 0.279 4.921 4.640 0.004 0.000 0.230 392 D C 0.989 177.048 176.300 -0.402 0.000 1.118 392 D CA -0.166 53.614 54.000 -0.366 0.000 0.844 392 D CB 1.753 42.203 40.800 -0.583 0.000 1.059 392 D HN 0.600 nan 8.370 nan 0.000 0.493 393 L N 3.167 124.215 121.223 -0.292 0.000 2.362 393 L HA -0.089 4.254 4.340 0.004 0.000 0.219 393 L C 0.609 177.344 176.870 -0.224 0.000 1.134 393 L CA 0.389 55.090 54.840 -0.231 0.000 0.807 393 L CB -0.357 41.595 42.059 -0.178 0.000 0.927 393 L HN 0.596 nan 8.230 nan 0.000 0.447 394 H N 0.111 119.071 119.070 -0.183 0.000 2.770 394 H HA -0.130 4.429 4.556 0.004 0.000 0.309 394 H C -0.003 175.208 175.328 -0.196 0.000 1.206 394 H CA 1.143 57.078 56.048 -0.188 0.000 1.147 394 H CB -1.903 27.724 29.762 -0.224 0.000 1.422 394 H HN 0.471 nan 8.280 nan 0.000 0.420 395 I N -2.647 117.875 120.570 -0.080 0.000 3.002 395 I HA 0.539 4.711 4.170 0.004 0.000 0.310 395 I C 0.661 176.778 176.117 -0.000 0.000 1.087 395 I CA -1.045 60.239 61.300 -0.027 0.000 1.017 395 I CB 2.104 40.091 38.000 -0.022 0.000 1.226 395 I HN 0.082 nan 8.210 nan 0.000 0.443 396 S N 2.247 117.970 115.700 0.039 0.000 2.552 396 S HA 0.074 4.546 4.470 0.004 0.000 0.289 396 S C 0.420 175.027 174.600 0.013 0.000 1.304 396 S CA -0.211 58.005 58.200 0.027 0.000 1.063 396 S CB -0.108 63.120 63.200 0.046 0.000 0.848 396 S HN 0.872 nan 8.310 nan 0.000 0.499 397 N N -0.148 118.553 118.700 0.001 0.000 2.714 397 N HA -0.177 4.565 4.740 0.004 0.000 0.252 397 N C -0.610 174.891 175.510 -0.015 0.000 1.014 397 N CA 1.191 54.238 53.050 -0.005 0.000 0.735 397 N CB -1.644 36.846 38.487 0.005 0.000 0.924 397 N HN 0.730 nan 8.380 nan 0.000 0.540 398 S N -0.861 114.819 115.700 -0.032 0.000 2.500 398 S HA 0.596 5.069 4.470 0.004 0.000 0.301 398 S C -0.155 174.407 174.600 -0.063 0.000 1.092 398 S CA -0.123 58.048 58.200 -0.049 0.000 1.030 398 S CB 0.834 63.994 63.200 -0.067 0.000 1.031 398 S HN 0.502 nan 8.310 nan 0.000 0.483 399 H N 3.742 122.778 119.070 -0.056 0.000 2.552 399 H HA 0.664 5.222 4.556 0.004 0.000 0.311 399 H C -2.549 172.737 175.328 -0.071 0.000 1.071 399 H CA -2.346 53.668 56.048 -0.057 0.000 1.307 399 H CB 0.122 29.862 29.762 -0.038 0.000 1.416 399 H HN 0.716 nan 8.280 nan 0.000 0.464 400 P HA 0.109 nan 4.420 nan 0.000 0.264 400 P C -0.699 176.563 177.300 -0.064 0.000 1.183 400 P CA 0.083 63.123 63.100 -0.101 0.000 0.763 400 P CB 0.700 32.331 31.700 -0.114 0.000 0.807 401 L N 0.518 121.709 121.223 -0.053 0.000 2.346 401 L HA 0.696 5.038 4.340 0.004 0.000 0.274 401 L C 0.203 177.062 176.870 -0.018 0.000 1.007 401 L CA -0.933 53.896 54.840 -0.019 0.000 0.818 401 L CB 1.615 43.681 42.059 0.012 0.000 1.284 401 L HN 0.338 nan 8.230 nan 0.000 0.424 402 S N 3.110 118.806 115.700 -0.006 0.000 2.429 402 S HA 0.878 5.351 4.470 0.004 0.000 0.302 402 S C -0.574 174.033 174.600 0.012 0.000 1.115 402 S CA -0.580 57.611 58.200 -0.015 0.000 1.095 402 S CB 0.318 63.507 63.200 -0.018 0.000 0.987 402 S HN 0.655 nan 8.310 nan 0.000 0.474 403 L N 2.428 123.652 121.223 0.002 0.000 2.303 403 L HA 0.676 5.018 4.340 0.004 0.000 0.256 403 L C 0.383 177.250 176.870 -0.005 0.000 1.034 403 L CA -1.091 53.767 54.840 0.030 0.000 0.832 403 L CB 2.505 44.631 42.059 0.111 0.000 1.403 403 L HN 0.830 nan 8.230 nan 0.000 0.419 404 T N -3.499 111.056 114.554 0.003 0.000 2.927 404 T HA 0.163 4.515 4.350 0.004 0.000 0.281 404 T C 1.019 175.732 174.700 0.023 0.000 0.998 404 T CA -0.059 62.037 62.100 -0.007 0.000 1.019 404 T CB 1.721 70.579 68.868 -0.016 0.000 1.061 404 T HN 0.581 nan 8.240 nan 0.000 0.518 405 S N 0.526 116.237 115.700 0.018 0.000 2.372 405 S HA -0.211 4.262 4.470 0.004 0.000 0.227 405 S C 1.457 176.092 174.600 0.059 0.000 1.044 405 S CA 2.119 60.354 58.200 0.058 0.000 1.050 405 S CB -1.015 62.196 63.200 0.019 0.000 0.901 405 S HN 0.772 nan 8.310 nan 0.000 0.447 406 D N 0.904 121.306 120.400 0.003 0.000 2.092 406 D HA -0.105 4.538 4.640 0.004 0.000 0.193 406 D C 2.365 178.620 176.300 -0.075 0.000 0.994 406 D CA 1.431 55.411 54.000 -0.033 0.000 0.828 406 D CB -0.627 40.146 40.800 -0.045 0.000 0.963 406 D HN 0.638 nan 8.370 nan 0.000 0.450 407 Q N -0.718 119.026 119.800 -0.094 0.000 2.050 407 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 407 Q C 2.140 178.002 176.000 -0.231 0.000 0.980 407 Q CA 1.108 56.765 55.803 -0.243 0.000 0.840 407 Q CB -0.341 28.284 28.738 -0.189 0.000 0.898 407 Q HN 0.347 nan 8.270 nan 0.000 0.424 408 Y N 1.675 121.900 120.300 -0.125 0.000 2.128 408 Y HA -0.327 4.225 4.550 0.004 0.000 0.284 408 Y C 2.591 178.496 175.900 0.007 0.000 1.154 408 Y CA 2.379 60.480 58.100 0.001 0.000 1.149 408 Y CB -0.646 37.828 38.460 0.022 0.000 0.976 408 Y HN 0.069 nan 8.280 nan 0.000 0.505 409 K N 0.242 120.610 120.400 -0.055 0.000 2.097 409 K HA 0.022 4.345 4.320 0.004 0.000 0.206 409 K C 2.365 178.892 176.600 -0.122 0.000 1.049 409 K CA 1.584 57.792 56.287 -0.131 0.000 0.933 409 K CB -1.638 30.829 32.500 -0.056 0.000 0.717 409 K HN 0.593 nan 8.250 nan 0.000 0.442 410 A N -0.149 122.590 122.820 -0.134 0.000 1.902 410 A HA -0.071 4.251 4.320 0.004 0.000 0.217 410 A C 2.326 179.892 177.584 -0.030 0.000 1.181 410 A CA 1.662 53.625 52.037 -0.123 0.000 0.623 410 A CB -0.645 18.227 19.000 -0.212 0.000 0.818 410 A HN 0.684 nan 8.150 nan 0.000 0.443 411 Y N -0.300 119.969 120.300 -0.052 0.000 2.242 411 Y HA -0.134 4.418 4.550 0.004 0.000 0.291 411 Y C 2.260 178.108 175.900 -0.086 0.000 1.137 411 Y CA 0.696 58.767 58.100 -0.047 0.000 1.181 411 Y CB -0.210 38.239 38.460 -0.018 0.000 0.989 411 Y HN 0.188 nan 8.280 nan 0.000 0.527 412 L N -0.171 121.039 121.223 -0.023 0.000 2.083 412 L HA -0.281 4.062 4.340 0.004 0.000 0.209 412 L C 3.011 179.871 176.870 -0.017 0.000 1.083 412 L CA 1.441 56.230 54.840 -0.086 0.000 0.752 412 L CB -1.025 40.890 42.059 -0.239 0.000 0.899 412 L HN 0.348 nan 8.230 nan 0.000 0.433 413 Q N 0.123 119.914 119.800 -0.016 0.000 2.046 413 Q HA -0.311 4.031 4.340 0.004 0.000 0.200 413 Q C 1.792 177.809 176.000 0.027 0.000 0.975 413 Q CA 2.080 57.879 55.803 -0.007 0.000 0.836 413 Q CB -1.042 27.684 28.738 -0.019 0.000 0.896 413 Q HN 0.597 nan 8.270 nan 0.000 0.428 414 D N -0.703 119.733 120.400 0.060 0.000 2.264 414 D HA -0.051 4.591 4.640 0.004 0.000 0.208 414 D C 1.771 178.119 176.300 0.080 0.000 0.966 414 D CA 0.715 54.761 54.000 0.077 0.000 0.864 414 D CB -0.152 40.716 40.800 0.114 0.000 0.933 414 D HN 0.462 nan 8.370 nan 0.000 0.499 415 L N -0.180 121.091 121.223 0.081 0.000 2.083 415 L HA -0.128 4.214 4.340 0.004 0.000 0.209 415 L C 2.002 178.947 176.870 0.126 0.000 1.083 415 L CA 0.753 55.645 54.840 0.088 0.000 0.752 415 L CB -0.088 42.017 42.059 0.078 0.000 0.899 415 L HN 0.053 nan 8.230 nan 0.000 0.433 416 V N -0.186 119.804 119.914 0.127 0.000 2.469 416 V HA -0.246 3.876 4.120 0.004 0.000 0.251 416 V C 2.376 178.613 176.094 0.237 0.000 1.064 416 V CA 1.529 63.950 62.300 0.201 0.000 1.066 416 V CB -0.583 31.273 31.823 0.055 0.000 0.667 416 V HN 0.464 nan 8.190 nan 0.000 0.461 417 E N 0.705 120.988 120.200 0.139 0.000 2.338 417 E HA -0.085 4.268 4.350 0.004 0.000 0.197 417 E C 2.133 178.817 176.600 0.140 0.000 1.007 417 E CA 1.100 57.578 56.400 0.129 0.000 0.849 417 E CB -0.349 29.400 29.700 0.081 0.000 0.774 417 E HN 0.635 nan 8.360 nan 0.000 0.506 418 G N 0.016 108.897 108.800 0.135 0.000 3.181 418 G HA2 0.189 4.152 3.960 0.004 0.000 0.219 418 G HA3 0.189 4.152 3.960 0.004 0.000 0.219 418 G C 0.509 175.474 174.900 0.109 0.000 1.182 418 G CA -0.135 45.031 45.100 0.111 0.000 0.791 418 G HN 0.034 nan 8.290 nan 0.000 0.537 419 M N -0.008 119.676 119.600 0.140 0.000 2.593 419 M HA 0.341 4.824 4.480 0.004 0.000 0.290 419 M C -1.539 174.755 176.300 -0.011 0.000 1.244 419 M CA -0.951 54.362 55.300 0.022 0.000 0.857 419 M CB 2.399 34.945 32.600 -0.091 0.000 1.738 419 M HN -0.207 nan 8.290 nan 0.000 0.461 420 D N 1.111 121.416 120.400 -0.158 0.000 2.255 420 D HA 0.563 5.206 4.640 0.004 0.000 0.249 420 D C -1.433 174.633 176.300 -0.391 0.000 1.078 420 D CA 0.469 54.415 54.000 -0.090 0.000 0.896 420 D CB 1.096 41.903 40.800 0.012 0.000 1.194 420 D HN 0.237 nan 8.370 nan 0.000 0.429 421 F N 0.875 120.866 119.950 0.068 0.000 2.557 421 F HA 0.154 4.684 4.527 0.004 0.000 0.316 421 F C 0.633 176.469 175.800 0.060 0.000 1.141 421 F CA -1.040 56.994 58.000 0.056 0.000 0.922 421 F CB 1.826 40.846 39.000 0.033 0.000 1.194 421 F HN 0.066 nan 8.300 nan 0.000 0.443 422 Q N 0.000 119.926 119.800 0.210 0.000 2.315 422 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 422 Q CA 0.000 55.891 55.803 0.147 0.000 1.022 422 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481