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 1vjy_1_A DATA FIRST_RESID 201 DATA SEQUENCE IARTIVLQES IGKGRFGEVW RGKWRGEEVA VKIFSSREER SWFREAEIYQ DATA SEQUENCE TVMLRHENIL GFIAADNKDN GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE DATA SEQUENCE GMIKLALSTA SGLAHLHMEI VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DATA SEQUENCE DLGLAVRHDS ATDTIDIXXX XRVGTKRYMA PEVLDDSINM KHFESFKRAD DATA SEQUENCE IYAMGLVFWE IARRCSIGGI HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL DATA SEQUENCE RPNIPNRWQS CEALRVMAKI MRECWYANGA ARLTALRIKK TLSQLSQQEG DATA SEQUENCE IKM 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 201 I HA 0.000 nan 4.170 nan 0.000 0.288 201 I C 0.000 175.994 176.117 -0.205 0.000 1.063 201 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 201 I CB 0.000 37.912 38.000 -0.147 0.000 1.214 202 A N 1.290 123.949 122.820 -0.267 0.000 2.070 202 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 202 A C 2.207 179.502 177.584 -0.481 0.000 1.159 202 A CA 2.111 53.865 52.037 -0.471 0.000 0.656 202 A CB -0.821 17.654 19.000 -0.875 0.000 0.800 202 A HN 0.518 nan 8.150 nan 0.000 0.453 203 R N 0.058 120.378 120.500 -0.300 0.000 2.120 203 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 203 R C 1.540 177.781 176.300 -0.099 0.000 1.123 203 R CA 1.942 57.916 56.100 -0.210 0.000 0.975 203 R CB -0.293 29.927 30.300 -0.132 0.000 0.866 203 R HN 0.606 nan 8.270 nan 0.000 0.446 204 T N -2.507 112.046 114.554 -0.002 0.000 3.092 204 T HA 0.328 4.678 4.350 -0.000 0.000 0.258 204 T C 0.742 175.552 174.700 0.183 0.000 1.031 204 T CA -0.385 61.781 62.100 0.110 0.000 0.925 204 T CB 0.051 69.050 68.868 0.218 0.000 1.036 204 T HN -0.003 nan 8.240 nan 0.000 0.544 205 I N 2.040 122.680 120.570 0.117 0.000 2.396 205 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 205 I C -0.541 175.683 176.117 0.178 0.000 0.999 205 I CA -1.078 60.336 61.300 0.189 0.000 1.310 205 I CB 1.785 39.931 38.000 0.243 0.000 1.404 205 I HN -0.047 nan 8.210 nan 0.000 0.496 206 V N 7.452 127.453 119.914 0.144 0.000 2.357 206 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 206 V C 0.234 176.371 176.094 0.071 0.000 1.018 206 V CA -0.677 61.679 62.300 0.093 0.000 0.841 206 V CB 1.328 33.188 31.823 0.062 0.000 0.991 206 V HN 0.477 nan 8.190 nan 0.000 0.437 207 L N 4.735 125.980 121.223 0.036 0.000 2.456 207 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 207 L C 1.070 177.978 176.870 0.064 0.000 1.189 207 L CA 0.460 55.295 54.840 -0.007 0.000 0.846 207 L CB 0.384 42.293 42.059 -0.251 0.000 1.111 207 L HN 0.742 nan 8.230 nan 0.000 0.475 208 Q N 1.114 120.998 119.800 0.140 0.000 2.313 208 Q HA 0.228 4.568 4.340 -0.000 0.000 0.263 208 Q C -0.178 175.933 176.000 0.185 0.000 0.820 208 Q CA 0.014 55.893 55.803 0.126 0.000 0.974 208 Q CB 1.722 30.491 28.738 0.052 0.000 1.156 208 Q HN 0.665 nan 8.270 nan 0.000 0.517 209 E N 0.597 120.952 120.200 0.259 0.000 2.381 209 E HA 0.239 4.588 4.350 -0.000 0.000 0.286 209 E C -1.595 175.017 176.600 0.019 0.000 0.960 209 E CA -0.273 56.221 56.400 0.156 0.000 0.793 209 E CB 2.096 31.830 29.700 0.058 0.000 1.225 209 E HN -0.032 nan 8.360 nan 0.000 0.420 210 S N 3.894 119.378 115.700 -0.359 0.000 2.505 210 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 210 S C 0.920 175.271 174.600 -0.416 0.000 1.274 210 S CA -0.337 57.321 58.200 -0.904 0.000 1.053 210 S CB 0.153 62.748 63.200 -1.010 0.000 0.919 210 S HN 0.500 nan 8.310 nan 0.000 0.490 211 I N 2.263 122.622 120.570 -0.352 0.000 4.327 211 I HA 0.609 4.778 4.170 -0.000 0.000 0.331 211 I C 0.672 176.712 176.117 -0.128 0.000 1.348 211 I CA -0.524 60.689 61.300 -0.144 0.000 1.152 211 I CB 0.237 38.238 38.000 0.003 0.000 1.151 211 I HN 0.677 nan 8.210 nan 0.000 0.410 212 G N 1.575 110.254 108.800 -0.202 0.000 2.338 212 G HA2 0.375 4.335 3.960 -0.000 0.000 0.295 212 G HA3 0.375 4.335 3.960 -0.000 0.000 0.295 212 G C -2.090 172.716 174.900 -0.157 0.000 1.461 212 G CA -0.776 44.241 45.100 -0.138 0.000 0.817 212 G HN 0.134 nan 8.290 nan 0.000 0.556 213 K N 0.375 120.706 120.400 -0.114 0.000 2.615 213 K HA 0.596 4.916 4.320 -0.000 0.000 0.249 213 K C 0.476 177.025 176.600 -0.085 0.000 0.977 213 K CA -0.198 56.026 56.287 -0.106 0.000 0.833 213 K CB 1.345 33.781 32.500 -0.106 0.000 1.208 213 K HN 0.930 nan 8.250 nan 0.000 0.443 214 G N 2.162 110.919 108.800 -0.071 0.000 2.630 214 G HA2 0.149 4.109 3.960 -0.000 0.000 0.223 214 G HA3 0.149 4.109 3.960 -0.000 0.000 0.223 214 G C 0.462 175.295 174.900 -0.112 0.000 1.434 214 G CA -0.368 44.695 45.100 -0.060 0.000 1.057 214 G HN 0.674 nan 8.290 nan 0.000 0.570 215 R N -1.338 119.071 120.500 -0.153 0.000 2.092 215 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 215 R C -0.174 175.762 176.300 -0.608 0.000 1.119 215 R CA 0.920 56.771 56.100 -0.415 0.000 0.970 215 R CB -0.151 29.834 30.300 -0.525 0.000 0.864 215 R HN 0.289 nan 8.270 nan 0.000 0.440 216 F N -0.561 119.428 119.950 0.066 0.000 2.551 216 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 216 F C 0.863 176.572 175.800 -0.153 0.000 1.089 216 F CA -0.492 57.557 58.000 0.082 0.000 0.915 216 F CB 1.804 40.990 39.000 0.310 0.000 1.186 216 F HN 0.263 nan 8.300 nan 0.000 0.456 217 G N 2.333 111.117 108.800 -0.027 0.000 2.804 217 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.230 217 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.230 217 G C -1.012 173.765 174.900 -0.205 0.000 1.386 217 G CA -0.195 44.703 45.100 -0.337 0.000 0.875 217 G HN 0.986 nan 8.290 nan 0.000 0.557 218 E N -2.121 117.976 120.200 -0.172 0.000 2.340 218 E HA 0.643 4.993 4.350 -0.000 0.000 0.273 218 E C -0.908 175.660 176.600 -0.053 0.000 0.891 218 E CA -1.244 55.098 56.400 -0.097 0.000 0.757 218 E CB 2.312 31.993 29.700 -0.031 0.000 1.231 218 E HN 0.607 nan 8.360 nan 0.000 0.439 219 V N 2.032 121.873 119.914 -0.123 0.000 2.481 219 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 219 V C -0.981 175.018 176.094 -0.159 0.000 1.042 219 V CA -0.405 61.862 62.300 -0.054 0.000 0.928 219 V CB 0.262 32.066 31.823 -0.031 0.000 0.986 219 V HN 0.641 nan 8.190 nan 0.000 0.462 220 W N 2.632 123.866 121.300 -0.110 0.000 2.882 220 W HA 0.667 5.327 4.660 0.000 0.000 0.345 220 W C 0.070 176.550 176.519 -0.065 0.000 1.125 220 W CA -0.899 56.389 57.345 -0.095 0.000 1.167 220 W CB 1.449 30.811 29.460 -0.163 0.000 1.431 220 W HN 0.358 nan 8.180 nan 0.000 0.543 221 R N 1.488 122.103 120.500 0.192 0.000 2.215 221 R HA 0.633 4.973 4.340 -0.000 0.000 0.336 221 R C 0.085 176.395 176.300 0.016 0.000 0.996 221 R CA -0.153 55.965 56.100 0.030 0.000 0.847 221 R CB 0.080 30.335 30.300 -0.074 0.000 1.127 221 R HN 0.691 nan 8.270 nan 0.000 0.465 222 G N 2.356 111.142 108.800 -0.023 0.000 2.597 222 G HA2 0.281 4.241 3.960 -0.000 0.000 0.317 222 G HA3 0.281 4.241 3.960 -0.000 0.000 0.317 222 G C -1.320 173.580 174.900 -0.001 0.000 1.230 222 G CA -0.505 44.597 45.100 0.004 0.000 0.996 222 G HN 0.392 nan 8.290 nan 0.000 0.490 223 K N -0.081 120.356 120.400 0.060 0.000 2.413 223 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 223 K C -2.119 174.608 176.600 0.212 0.000 0.946 223 K CA -0.812 55.528 56.287 0.088 0.000 0.823 223 K CB 1.929 34.457 32.500 0.047 0.000 1.109 223 K HN 0.440 nan 8.250 nan 0.000 0.427 224 W N 5.869 127.165 121.300 -0.007 0.000 2.393 224 W HA 0.323 4.982 4.660 -0.000 0.000 0.315 224 W C -0.071 176.444 176.519 -0.007 0.000 1.009 224 W CA -0.815 56.532 57.345 0.004 0.000 1.313 224 W CB 0.314 29.780 29.460 0.010 0.000 1.269 224 W HN 0.884 nan 8.180 nan 0.000 0.420 225 R N 3.669 124.147 120.500 -0.036 0.000 3.875 225 R HA -0.207 4.133 4.340 -0.000 0.000 0.321 225 R C 1.209 177.453 176.300 -0.094 0.000 1.196 225 R CA 1.372 57.369 56.100 -0.172 0.000 0.868 225 R CB -1.596 28.445 30.300 -0.431 0.000 1.333 225 R HN 1.212 nan 8.270 nan 0.000 0.522 226 G N -0.149 108.640 108.800 -0.019 0.000 2.232 226 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.226 226 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.226 226 G C -0.080 174.818 174.900 -0.003 0.000 0.996 226 G CA 0.247 45.338 45.100 -0.015 0.000 0.626 226 G HN 0.498 nan 8.290 nan 0.000 0.509 227 E N 1.390 121.597 120.200 0.012 0.000 2.283 227 E HA 0.434 4.784 4.350 -0.000 0.000 0.278 227 E C -0.025 176.614 176.600 0.065 0.000 1.027 227 E CA -0.594 55.828 56.400 0.037 0.000 0.843 227 E CB 0.426 30.154 29.700 0.045 0.000 1.062 227 E HN 0.297 nan 8.360 nan 0.000 0.401 228 E N 2.564 122.769 120.200 0.007 0.000 2.360 228 E HA 0.174 4.524 4.350 -0.000 0.000 0.269 228 E C -0.208 176.393 176.600 0.002 0.000 1.022 228 E CA -0.111 56.233 56.400 -0.094 0.000 0.887 228 E CB 1.426 30.967 29.700 -0.265 0.000 0.990 228 E HN 0.401 nan 8.360 nan 0.000 0.426 229 V N -1.883 118.021 119.914 -0.017 0.000 3.159 229 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 229 V C -0.699 175.429 176.094 0.058 0.000 1.190 229 V CA -1.260 61.077 62.300 0.062 0.000 1.037 229 V CB 1.836 33.692 31.823 0.055 0.000 1.060 229 V HN 0.660 nan 8.190 nan 0.000 0.437 230 A N 1.541 124.417 122.820 0.093 0.000 2.305 230 A HA 0.885 5.205 4.320 -0.000 0.000 0.322 230 A C -0.634 176.952 177.584 0.004 0.000 1.187 230 A CA -0.685 51.417 52.037 0.110 0.000 0.825 230 A CB 1.407 20.494 19.000 0.145 0.000 1.164 230 A HN 1.423 nan 8.150 nan 0.000 0.498 231 V N 2.855 122.754 119.914 -0.025 0.000 2.444 231 V HA 0.387 4.506 4.120 -0.000 0.000 0.294 231 V C -0.014 176.015 176.094 -0.108 0.000 1.022 231 V CA -0.655 61.546 62.300 -0.165 0.000 0.850 231 V CB 1.682 33.219 31.823 -0.476 0.000 0.992 231 V HN 0.912 nan 8.190 nan 0.000 0.426 232 K N 5.563 125.931 120.400 -0.053 0.000 2.240 232 K HA 0.645 4.965 4.320 -0.000 0.000 0.271 232 K C -1.121 175.446 176.600 -0.054 0.000 1.018 232 K CA -0.487 55.791 56.287 -0.015 0.000 0.874 232 K CB 0.961 33.528 32.500 0.111 0.000 1.098 232 K HN 0.632 nan 8.250 nan 0.000 0.458 233 I N 5.132 125.606 120.570 -0.159 0.000 2.377 233 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 233 I C -0.758 175.312 176.117 -0.078 0.000 0.987 233 I CA -0.881 60.362 61.300 -0.095 0.000 1.185 233 I CB 0.884 38.790 38.000 -0.156 0.000 1.341 233 I HN 0.458 nan 8.210 nan 0.000 0.455 234 F N 2.962 122.994 119.950 0.137 0.000 2.538 234 F HA 0.448 4.975 4.527 -0.000 0.000 0.325 234 F C 0.715 176.566 175.800 0.086 0.000 1.066 234 F CA -0.717 57.366 58.000 0.139 0.000 0.946 234 F CB 1.874 40.978 39.000 0.174 0.000 1.199 234 F HN 0.427 nan 8.300 nan 0.000 0.473 235 S N -0.157 115.701 115.700 0.265 0.000 2.645 235 S HA 0.225 4.695 4.470 -0.000 0.000 0.266 235 S C 1.194 175.862 174.600 0.113 0.000 1.258 235 S CA -0.017 58.271 58.200 0.147 0.000 0.990 235 S CB 1.196 64.439 63.200 0.072 0.000 0.967 235 S HN 0.767 nan 8.310 nan 0.000 0.556 236 S N 1.274 117.014 115.700 0.066 0.000 2.370 236 S HA -0.263 4.206 4.470 -0.000 0.000 0.226 236 S C 1.801 176.422 174.600 0.034 0.000 1.033 236 S CA 1.206 59.424 58.200 0.030 0.000 1.011 236 S CB -0.901 62.319 63.200 0.034 0.000 0.852 236 S HN 0.928 nan 8.310 nan 0.000 0.457 237 R N 1.455 121.982 120.500 0.045 0.000 2.339 237 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 237 R C 0.815 177.156 176.300 0.068 0.000 1.018 237 R CA 1.030 57.158 56.100 0.047 0.000 1.036 237 R CB -0.472 29.853 30.300 0.041 0.000 0.899 237 R HN 0.494 nan 8.270 nan 0.000 0.473 238 E N 1.124 121.390 120.200 0.110 0.000 2.496 238 E HA -0.015 4.334 4.350 -0.000 0.000 0.200 238 E C 0.586 177.250 176.600 0.106 0.000 1.016 238 E CA -0.191 56.294 56.400 0.143 0.000 0.962 238 E CB 0.621 30.529 29.700 0.347 0.000 1.071 238 E HN 0.447 nan 8.360 nan 0.000 0.457 239 E N 1.696 121.943 120.200 0.078 0.000 2.118 239 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 239 E C 1.732 178.441 176.600 0.182 0.000 0.992 239 E CA 1.078 57.563 56.400 0.141 0.000 0.804 239 E CB 0.236 29.992 29.700 0.094 0.000 0.741 239 E HN 0.195 nan 8.360 nan 0.000 0.458 240 R N 0.078 120.608 120.500 0.050 0.000 2.083 240 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 240 R C 2.643 178.928 176.300 -0.025 0.000 1.137 240 R CA 1.612 57.723 56.100 0.018 0.000 0.951 240 R CB -0.356 29.916 30.300 -0.047 0.000 0.851 240 R HN 0.100 nan 8.270 nan 0.000 0.434 241 S N 0.310 115.906 115.700 -0.173 0.000 2.368 241 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 241 S C 1.374 175.807 174.600 -0.278 0.000 1.029 241 S CA 1.107 59.150 58.200 -0.262 0.000 0.988 241 S CB -0.314 62.572 63.200 -0.523 0.000 0.838 241 S HN 0.494 nan 8.310 nan 0.000 0.462 242 W N 1.819 122.679 121.300 -0.733 0.000 2.354 242 W HA -0.174 4.485 4.660 -0.000 0.000 0.315 242 W C 1.853 178.138 176.519 -0.391 0.000 1.206 242 W CA 1.212 57.898 57.345 -1.098 0.000 1.290 242 W CB -0.780 28.121 29.460 -0.931 0.000 1.152 242 W HN 0.258 nan 8.180 nan 0.000 0.489 243 F N 1.870 121.620 119.950 -0.332 0.000 2.095 243 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 243 F C 2.622 178.175 175.800 -0.412 0.000 1.104 243 F CA 2.701 60.401 58.000 -0.500 0.000 1.232 243 F CB -0.822 38.090 39.000 -0.146 0.000 0.987 243 F HN -0.130 nan 8.300 nan 0.000 0.475 244 R N 0.923 121.314 120.500 -0.182 0.000 2.081 244 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 244 R C 2.207 178.311 176.300 -0.326 0.000 1.131 244 R CA 2.124 58.089 56.100 -0.224 0.000 0.960 244 R CB -0.859 29.398 30.300 -0.071 0.000 0.856 244 R HN 0.544 nan 8.270 nan 0.000 0.436 245 E N -0.806 119.226 120.200 -0.280 0.000 2.107 245 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 245 E C 1.689 178.126 176.600 -0.271 0.000 0.982 245 E CA 1.040 57.334 56.400 -0.176 0.000 0.809 245 E CB -0.159 29.571 29.700 0.051 0.000 0.756 245 E HN 0.434 nan 8.360 nan 0.000 0.459 246 A N 1.131 123.640 122.820 -0.518 0.000 1.898 246 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 246 A C 2.084 179.287 177.584 -0.635 0.000 1.181 246 A CA 1.673 53.336 52.037 -0.622 0.000 0.620 246 A CB -0.612 17.877 19.000 -0.852 0.000 0.819 246 A HN 0.458 nan 8.150 nan 0.000 0.442 247 E N -0.251 119.513 120.200 -0.727 0.000 2.058 247 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 247 E C 1.843 178.197 176.600 -0.411 0.000 0.997 247 E CA 1.458 57.490 56.400 -0.614 0.000 0.801 247 E CB -0.162 29.122 29.700 -0.693 0.000 0.746 247 E HN 0.473 nan 8.360 nan 0.000 0.450 248 I N 0.484 120.822 120.570 -0.387 0.000 2.179 248 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 248 I C 2.168 178.053 176.117 -0.385 0.000 1.088 248 I CA 1.431 62.517 61.300 -0.356 0.000 1.357 248 I CB -1.318 36.449 38.000 -0.388 0.000 1.051 248 I HN 0.252 nan 8.210 nan 0.000 0.409 249 Y N 1.319 121.341 120.300 -0.464 0.000 2.333 249 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 249 Y C 2.391 178.002 175.900 -0.482 0.000 1.144 249 Y CA 1.088 58.848 58.100 -0.568 0.000 1.228 249 Y CB -0.447 37.297 38.460 -1.192 0.000 0.985 249 Y HN 0.350 nan 8.280 nan 0.000 0.542 250 Q N -0.544 119.069 119.800 -0.312 0.000 2.322 250 Q HA 0.053 4.393 4.340 -0.000 0.000 0.203 250 Q C 0.179 176.115 176.000 -0.107 0.000 0.923 250 Q CA 0.030 55.732 55.803 -0.169 0.000 0.949 250 Q CB 0.049 28.678 28.738 -0.181 0.000 1.039 250 Q HN 0.167 nan 8.270 nan 0.000 0.496 251 T N 1.192 115.674 114.554 -0.120 0.000 2.902 251 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 251 T C 0.324 175.005 174.700 -0.031 0.000 1.012 251 T CA -0.237 61.810 62.100 -0.088 0.000 1.151 251 T CB 0.948 69.753 68.868 -0.106 0.000 0.946 251 T HN -0.042 nan 8.240 nan 0.000 0.542 252 V N 6.659 126.559 119.914 -0.024 0.000 2.644 252 V HA -0.064 4.056 4.120 -0.000 0.000 0.305 252 V C 1.324 177.435 176.094 0.028 0.000 1.053 252 V CA 0.320 62.623 62.300 0.005 0.000 1.186 252 V CB -0.467 31.355 31.823 -0.003 0.000 0.895 252 V HN 1.008 nan 8.190 nan 0.000 0.490 253 M N 2.209 121.847 119.600 0.063 0.000 2.751 253 M HA -0.208 4.272 4.480 -0.000 0.000 0.199 253 M C 0.647 177.051 176.300 0.174 0.000 0.550 253 M CA 0.510 55.875 55.300 0.108 0.000 0.640 253 M CB -1.528 31.128 32.600 0.094 0.000 2.351 253 M HN 0.685 nan 8.290 nan 0.000 0.613 254 L N 0.706 122.021 121.223 0.153 0.000 2.179 254 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 254 L C 1.373 178.464 176.870 0.369 0.000 1.096 254 L CA 1.567 56.536 54.840 0.216 0.000 0.779 254 L CB -0.092 42.027 42.059 0.100 0.000 0.922 254 L HN 0.266 nan 8.230 nan 0.000 0.443 255 R N 0.689 121.342 120.500 0.255 0.000 2.583 255 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 255 R C -0.438 175.951 176.300 0.148 0.000 0.998 255 R CA 0.561 56.788 56.100 0.212 0.000 1.081 255 R CB -0.180 30.211 30.300 0.151 0.000 0.940 255 R HN 0.330 nan 8.270 nan 0.000 0.413 256 H N 1.211 120.264 119.070 -0.028 0.000 3.121 256 H HA -0.022 4.534 4.556 -0.000 0.000 0.337 256 H C 0.263 175.555 175.328 -0.060 0.000 1.198 256 H CA -0.322 55.606 56.048 -0.200 0.000 1.274 256 H CB 1.294 30.719 29.762 -0.561 0.000 1.954 256 H HN 0.812 nan 8.280 nan 0.000 0.531 257 E N 2.067 122.108 120.200 -0.264 0.000 2.219 257 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 257 E C -0.041 176.635 176.600 0.126 0.000 0.998 257 E CA 1.782 58.147 56.400 -0.058 0.000 0.818 257 E CB -0.116 29.488 29.700 -0.159 0.000 0.741 257 E HN 0.506 nan 8.360 nan 0.000 0.477 258 N N 0.216 119.157 118.700 0.401 0.000 2.276 258 N HA 0.271 5.011 4.740 -0.000 0.000 0.212 258 N C -0.738 174.868 175.510 0.161 0.000 1.127 258 N CA -0.140 53.044 53.050 0.224 0.000 0.834 258 N CB 0.541 39.137 38.487 0.182 0.000 1.014 258 N HN 0.116 nan 8.380 nan 0.000 0.491 259 I N 1.129 121.826 120.570 0.212 0.000 2.498 259 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 259 I C -0.588 175.688 176.117 0.265 0.000 1.032 259 I CA -1.238 60.194 61.300 0.221 0.000 1.073 259 I CB 2.102 40.253 38.000 0.252 0.000 1.251 259 I HN -0.054 nan 8.210 nan 0.000 0.426 260 L N 5.817 127.224 121.223 0.307 0.000 2.640 260 L HA 0.111 4.451 4.340 -0.000 0.000 0.280 260 L C 0.785 177.850 176.870 0.325 0.000 1.229 260 L CA 0.564 55.603 54.840 0.332 0.000 0.919 260 L CB 0.175 42.446 42.059 0.353 0.000 1.168 260 L HN 0.712 nan 8.230 nan 0.000 0.496 261 G N 5.385 114.334 108.800 0.249 0.000 2.367 261 G HA2 0.141 4.101 3.960 -0.000 0.000 0.280 261 G HA3 0.141 4.101 3.960 -0.000 0.000 0.280 261 G C -0.552 174.419 174.900 0.119 0.000 1.175 261 G CA -0.458 44.757 45.100 0.192 0.000 1.001 261 G HN 0.607 nan 8.290 nan 0.000 0.437 262 F N 3.415 123.338 119.950 -0.046 0.000 2.427 262 F HA 0.432 4.959 4.527 -0.000 0.000 0.352 262 F C 1.065 176.819 175.800 -0.078 0.000 1.100 262 F CA -0.904 56.978 58.000 -0.197 0.000 1.191 262 F CB 0.880 39.741 39.000 -0.232 0.000 1.128 262 F HN 0.344 nan 8.300 nan 0.000 0.533 263 I N 3.486 123.582 120.570 -0.791 0.000 2.899 263 I HA 0.370 4.540 4.170 -0.000 0.000 0.257 263 I C 0.493 176.171 176.117 -0.731 0.000 1.115 263 I CA 0.467 61.440 61.300 -0.546 0.000 1.451 263 I CB 0.014 37.766 38.000 -0.413 0.000 1.251 263 I HN 0.661 nan 8.210 nan 0.000 0.456 264 A N 0.192 122.306 122.820 -1.177 0.000 2.549 264 A HA 0.758 5.078 4.320 -0.000 0.000 0.291 264 A C -1.727 175.650 177.584 -0.345 0.000 1.034 264 A CA -0.173 51.474 52.037 -0.649 0.000 0.655 264 A CB 0.400 19.237 19.000 -0.271 0.000 1.299 264 A HN 0.118 nan 8.150 nan 0.000 0.427 265 A N 0.478 123.367 122.820 0.115 0.000 2.337 265 A HA 0.881 5.201 4.320 -0.000 0.000 0.329 265 A C -0.739 177.043 177.584 0.329 0.000 1.146 265 A CA -0.148 52.087 52.037 0.331 0.000 0.800 265 A CB 1.307 20.447 19.000 0.234 0.000 1.220 265 A HN 1.083 nan 8.150 nan 0.000 0.472 266 D N -0.199 120.481 120.400 0.466 0.000 2.671 266 D HA 0.407 5.047 4.640 -0.000 0.000 0.273 266 D C -1.494 174.907 176.300 0.169 0.000 1.264 266 D CA -0.355 53.798 54.000 0.255 0.000 0.788 266 D CB 1.283 42.116 40.800 0.054 0.000 1.324 266 D HN 0.416 nan 8.370 nan 0.000 0.424 267 N N 0.452 119.131 118.700 -0.035 0.000 2.335 267 N HA 0.595 5.335 4.740 -0.000 0.000 0.304 267 N C -1.190 174.129 175.510 -0.318 0.000 1.135 267 N CA -0.578 52.366 53.050 -0.176 0.000 0.817 267 N CB 1.971 40.375 38.487 -0.137 0.000 1.294 267 N HN 0.237 nan 8.380 nan 0.000 0.497 268 K N 0.872 121.041 120.400 -0.384 0.000 2.652 268 K HA 0.202 4.521 4.320 -0.000 0.000 0.249 268 K C -1.972 174.442 176.600 -0.310 0.000 0.986 268 K CA -0.554 55.455 56.287 -0.464 0.000 0.867 268 K CB 1.046 33.020 32.500 -0.877 0.000 1.201 268 K HN 0.439 nan 8.250 nan 0.000 0.450 269 D N 3.028 123.274 120.400 -0.257 0.000 2.317 269 D HA 0.072 4.711 4.640 -0.000 0.000 0.234 269 D C 0.365 176.497 176.300 -0.281 0.000 1.112 269 D CA -0.267 53.595 54.000 -0.230 0.000 0.840 269 D CB 1.057 41.760 40.800 -0.161 0.000 1.078 269 D HN 0.662 nan 8.370 nan 0.000 0.486 270 N N 3.094 121.556 118.700 -0.397 0.000 2.398 270 N HA 0.107 4.846 4.740 -0.000 0.000 0.188 270 N C 1.278 176.587 175.510 -0.335 0.000 1.122 270 N CA 0.522 53.324 53.050 -0.414 0.000 0.866 270 N CB 0.501 38.617 38.487 -0.617 0.000 0.970 270 N HN 0.562 nan 8.380 nan 0.000 0.462 271 G N -1.977 106.664 108.800 -0.266 0.000 2.238 271 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 271 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 271 G C 0.877 175.698 174.900 -0.131 0.000 0.996 271 G CA 0.483 45.480 45.100 -0.171 0.000 0.632 271 G HN 0.410 nan 8.290 nan 0.000 0.503 272 T N -1.329 113.114 114.554 -0.184 0.000 3.125 272 T HA 0.404 4.754 4.350 -0.000 0.000 0.252 272 T C 0.400 175.190 174.700 0.151 0.000 0.981 272 T CA 1.167 63.266 62.100 -0.001 0.000 1.069 272 T CB 0.509 69.431 68.868 0.090 0.000 1.091 272 T HN 1.021 nan 8.240 nan 0.000 0.460 273 W N 0.868 122.158 121.300 -0.018 0.000 3.062 273 W HA 0.764 5.424 4.660 -0.001 0.000 0.336 273 W C -1.459 175.042 176.519 -0.030 0.000 1.224 273 W CA -0.996 56.338 57.345 -0.018 0.000 1.159 273 W CB 0.493 29.951 29.460 -0.003 0.000 1.454 273 W HN -0.335 nan 8.180 nan 0.000 0.569 274 T N 2.768 117.440 114.554 0.197 0.000 2.829 274 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 274 T C -0.521 174.289 174.700 0.184 0.000 0.990 274 T CA -0.569 61.563 62.100 0.052 0.000 1.028 274 T CB 1.147 70.008 68.868 -0.011 0.000 0.951 274 T HN 0.422 nan 8.240 nan 0.000 0.460 275 Q N 2.043 121.907 119.800 0.106 0.000 2.274 275 Q HA 0.542 4.881 4.340 -0.000 0.000 0.260 275 Q C -0.860 175.217 176.000 0.127 0.000 0.974 275 Q CA -0.753 55.200 55.803 0.251 0.000 0.876 275 Q CB 2.006 31.017 28.738 0.455 0.000 1.297 275 Q HN 0.503 nan 8.270 nan 0.000 0.446 276 L N 2.139 123.412 121.223 0.085 0.000 2.280 276 L HA 0.440 4.779 4.340 -0.000 0.000 0.287 276 L C -1.070 175.953 176.870 0.254 0.000 1.023 276 L CA -0.669 53.962 54.840 -0.348 0.000 0.819 276 L CB 0.439 41.826 42.059 -1.120 0.000 1.212 276 L HN 0.456 nan 8.230 nan 0.000 0.420 277 W N 4.549 125.904 121.300 0.092 0.000 2.551 277 W HA 0.667 5.327 4.660 0.000 0.000 0.330 277 W C -0.532 176.311 176.519 0.541 0.000 1.063 277 W CA -0.722 56.816 57.345 0.321 0.000 1.222 277 W CB 1.237 30.769 29.460 0.119 0.000 1.349 277 W HN 0.202 nan 8.180 nan 0.000 0.536 278 L N 3.424 124.997 121.223 0.582 0.000 2.381 278 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 278 L C -0.689 176.260 176.870 0.132 0.000 0.988 278 L CA -1.173 53.911 54.840 0.406 0.000 0.824 278 L CB 1.610 43.976 42.059 0.511 0.000 1.263 278 L HN -0.036 nan 8.230 nan 0.000 0.410 279 V N 1.638 121.488 119.914 -0.106 0.000 2.555 279 V HA 0.752 4.871 4.120 -0.000 0.000 0.302 279 V C -0.027 175.862 176.094 -0.342 0.000 1.038 279 V CA -0.372 61.807 62.300 -0.201 0.000 0.887 279 V CB 1.865 33.529 31.823 -0.266 0.000 0.991 279 V HN 0.940 nan 8.190 nan 0.000 0.434 280 S N 1.766 117.351 115.700 -0.193 0.000 2.705 280 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 280 S C -1.234 173.322 174.600 -0.074 0.000 1.174 280 S CA -1.034 57.070 58.200 -0.160 0.000 0.823 280 S CB 1.888 65.035 63.200 -0.087 0.000 1.162 280 S HN 0.557 nan 8.310 nan 0.000 0.487 281 D N 0.697 121.062 120.400 -0.058 0.000 2.368 281 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 281 D C -0.845 175.350 176.300 -0.174 0.000 1.169 281 D CA 0.429 54.368 54.000 -0.101 0.000 0.906 281 D CB 0.163 40.863 40.800 -0.167 0.000 1.187 281 D HN 0.562 nan 8.370 nan 0.000 0.435 282 Y N 0.485 120.600 120.300 -0.308 0.000 2.342 282 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 282 Y C -0.674 174.976 175.900 -0.418 0.000 1.067 282 Y CA -0.587 57.362 58.100 -0.252 0.000 1.128 282 Y CB 0.965 39.367 38.460 -0.096 0.000 1.200 282 Y HN 0.331 nan 8.280 nan 0.000 0.464 283 H N 5.097 123.787 119.070 -0.634 0.000 2.887 283 H HA 0.214 4.770 4.556 -0.000 0.000 0.300 283 H C 0.622 175.538 175.328 -0.686 0.000 1.038 283 H CA -0.551 55.217 56.048 -0.467 0.000 1.352 283 H CB 1.246 30.888 29.762 -0.201 0.000 1.473 283 H HN 0.785 nan 8.280 nan 0.000 0.503 284 E N 1.572 121.454 120.200 -0.530 0.000 2.136 284 E HA -0.296 4.054 4.350 -0.000 0.000 0.208 284 E C 1.090 177.614 176.600 -0.126 0.000 1.035 284 E CA 1.452 57.671 56.400 -0.300 0.000 0.838 284 E CB 0.036 29.666 29.700 -0.116 0.000 0.748 284 E HN 0.712 nan 8.360 nan 0.000 0.459 285 H N -0.168 118.907 119.070 0.009 0.000 2.456 285 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 285 H C 1.600 176.977 175.328 0.082 0.000 1.079 285 H CA 1.228 57.346 56.048 0.116 0.000 1.322 285 H CB -0.259 29.583 29.762 0.134 0.000 1.388 285 H HN 0.324 nan 8.280 nan 0.000 0.538 286 G N -0.020 108.843 108.800 0.104 0.000 2.584 286 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.229 286 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.229 286 G C 0.169 175.124 174.900 0.091 0.000 1.320 286 G CA 0.298 45.440 45.100 0.071 0.000 0.891 286 G HN 0.672 nan 8.290 nan 0.000 0.573 287 S N -0.616 115.145 115.700 0.101 0.000 2.576 287 S HA 0.373 4.842 4.470 -0.000 0.000 0.272 287 S C 1.580 176.253 174.600 0.122 0.000 1.352 287 S CA 0.496 58.762 58.200 0.109 0.000 1.021 287 S CB 1.400 64.686 63.200 0.143 0.000 0.887 287 S HN 1.965 nan 8.310 nan 0.000 0.542 288 L N 1.459 122.744 121.223 0.104 0.000 2.131 288 L HA 0.078 4.417 4.340 -0.000 0.000 0.210 288 L C 1.939 178.891 176.870 0.137 0.000 1.092 288 L CA 1.631 56.533 54.840 0.104 0.000 0.759 288 L CB -1.215 40.898 42.059 0.090 0.000 0.903 288 L HN 0.844 nan 8.230 nan 0.000 0.435 289 F N 0.648 120.603 119.950 0.008 0.000 2.069 289 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 289 F C 2.153 177.829 175.800 -0.207 0.000 1.113 289 F CA 2.228 60.172 58.000 -0.093 0.000 1.214 289 F CB -0.443 38.536 39.000 -0.035 0.000 0.978 289 F HN 0.202 nan 8.300 nan 0.000 0.474 290 D N -0.971 119.416 120.400 -0.021 0.000 2.117 290 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 290 D C 2.025 178.211 176.300 -0.189 0.000 0.987 290 D CA 1.484 55.400 54.000 -0.141 0.000 0.829 290 D CB -0.845 39.982 40.800 0.045 0.000 0.961 290 D HN 0.416 nan 8.370 nan 0.000 0.460 291 Y N 1.420 121.625 120.300 -0.158 0.000 2.097 291 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 291 Y C 2.242 178.046 175.900 -0.158 0.000 1.152 291 Y CA 1.435 59.482 58.100 -0.088 0.000 1.136 291 Y CB -0.413 38.020 38.460 -0.044 0.000 0.975 291 Y HN -0.090 nan 8.280 nan 0.000 0.498 292 L N -0.115 121.040 121.223 -0.114 0.000 2.191 292 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 292 L C 1.779 178.413 176.870 -0.394 0.000 1.103 292 L CA 1.516 56.239 54.840 -0.195 0.000 0.769 292 L CB -0.578 41.447 42.059 -0.057 0.000 0.908 292 L HN 0.270 nan 8.230 nan 0.000 0.438 293 N N -0.324 117.976 118.700 -0.666 0.000 2.270 293 N HA -0.127 4.612 4.740 -0.000 0.000 0.181 293 N C 1.928 177.175 175.510 -0.439 0.000 1.016 293 N CA 0.694 53.373 53.050 -0.618 0.000 0.870 293 N CB -0.013 38.011 38.487 -0.773 0.000 0.979 293 N HN 0.176 nan 8.380 nan 0.000 0.431 294 R N -0.988 119.178 120.500 -0.557 0.000 2.173 294 R HA 0.086 4.426 4.340 -0.000 0.000 0.208 294 R C -0.413 175.406 176.300 -0.803 0.000 1.035 294 R CA 0.663 56.324 56.100 -0.731 0.000 1.004 294 R CB 0.257 29.934 30.300 -1.038 0.000 0.917 294 R HN 0.138 nan 8.270 nan 0.000 0.462 295 Y N -1.003 119.047 120.300 -0.417 0.000 2.633 295 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 295 Y C 0.095 175.767 175.900 -0.381 0.000 1.045 295 Y CA -1.202 56.638 58.100 -0.434 0.000 1.098 295 Y CB 1.688 39.750 38.460 -0.663 0.000 1.296 295 Y HN -0.127 nan 8.280 nan 0.000 0.494 296 T N -0.923 113.531 114.554 -0.167 0.000 2.940 296 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 296 T C -0.681 173.904 174.700 -0.192 0.000 1.033 296 T CA -0.798 61.143 62.100 -0.265 0.000 1.033 296 T CB 1.323 69.898 68.868 -0.488 0.000 1.079 296 T HN 0.782 nan 8.240 nan 0.000 0.496 297 V N -0.818 118.998 119.914 -0.164 0.000 2.960 297 V HA 0.895 5.014 4.120 -0.000 0.000 0.315 297 V C 0.373 176.396 176.094 -0.119 0.000 1.087 297 V CA -0.787 61.442 62.300 -0.119 0.000 0.982 297 V CB 1.200 32.978 31.823 -0.074 0.000 1.039 297 V HN 1.287 nan 8.190 nan 0.000 0.437 298 T N -0.246 114.247 114.554 -0.102 0.000 2.824 298 T HA 0.444 4.793 4.350 -0.000 0.000 0.277 298 T C 1.169 175.807 174.700 -0.103 0.000 0.975 298 T CA 0.130 62.175 62.100 -0.092 0.000 0.966 298 T CB 1.343 70.165 68.868 -0.077 0.000 1.054 298 T HN 0.646 nan 8.240 nan 0.000 0.533 299 V N 1.269 121.125 119.914 -0.097 0.000 2.282 299 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 299 V C 2.814 178.842 176.094 -0.109 0.000 1.057 299 V CA 2.234 64.467 62.300 -0.111 0.000 1.032 299 V CB -1.185 30.584 31.823 -0.091 0.000 0.645 299 V HN 0.858 nan 8.190 nan 0.000 0.447 300 E N 0.833 120.980 120.200 -0.089 0.000 2.085 300 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 300 E C 2.297 178.842 176.600 -0.092 0.000 0.994 300 E CA 1.424 57.775 56.400 -0.083 0.000 0.801 300 E CB -0.972 28.689 29.700 -0.066 0.000 0.743 300 E HN 0.586 nan 8.360 nan 0.000 0.453 301 G N 0.724 109.470 108.800 -0.090 0.000 2.418 301 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 301 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 301 G C 1.590 176.426 174.900 -0.107 0.000 1.158 301 G CA 1.008 46.056 45.100 -0.086 0.000 0.771 301 G HN 0.265 nan 8.290 nan 0.000 0.545 302 M N 0.116 119.637 119.600 -0.132 0.000 2.080 302 M HA -0.019 4.461 4.480 -0.000 0.000 0.260 302 M C 2.481 178.653 176.300 -0.215 0.000 1.068 302 M CA 1.561 56.755 55.300 -0.178 0.000 1.109 302 M CB -0.276 32.193 32.600 -0.218 0.000 1.342 302 M HN 0.231 nan 8.290 nan 0.000 0.405 303 I N 0.471 120.928 120.570 -0.190 0.000 2.208 303 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 303 I C 2.274 178.291 176.117 -0.166 0.000 1.097 303 I CA 1.532 62.719 61.300 -0.188 0.000 1.363 303 I CB -0.477 37.440 38.000 -0.137 0.000 1.051 303 I HN 0.360 nan 8.210 nan 0.000 0.413 304 K N 0.712 121.031 120.400 -0.135 0.000 2.057 304 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 304 K C 2.107 178.629 176.600 -0.131 0.000 1.049 304 K CA 1.252 57.470 56.287 -0.115 0.000 0.931 304 K CB -0.228 32.212 32.500 -0.100 0.000 0.714 304 K HN 0.276 nan 8.250 nan 0.000 0.440 305 L N 0.576 121.707 121.223 -0.155 0.000 2.017 305 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 305 L C 2.652 179.418 176.870 -0.173 0.000 1.073 305 L CA 1.261 56.007 54.840 -0.157 0.000 0.745 305 L CB -0.605 41.368 42.059 -0.144 0.000 0.894 305 L HN 0.223 nan 8.230 nan 0.000 0.432 306 A N -0.140 122.495 122.820 -0.308 0.000 1.873 306 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 306 A C 2.183 179.618 177.584 -0.248 0.000 1.186 306 A CA 1.541 53.240 52.037 -0.563 0.000 0.616 306 A CB -0.709 17.676 19.000 -1.026 0.000 0.823 306 A HN 0.303 nan 8.150 nan 0.000 0.442 307 L N 1.049 122.170 121.223 -0.170 0.000 2.017 307 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 307 L C 2.761 179.629 176.870 -0.002 0.000 1.073 307 L CA 2.972 57.781 54.840 -0.052 0.000 0.745 307 L CB -0.881 41.144 42.059 -0.057 0.000 0.894 307 L HN 0.512 nan 8.230 nan 0.000 0.432 308 S N -2.364 113.321 115.700 -0.025 0.000 2.370 308 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 308 S C 1.877 176.492 174.600 0.025 0.000 1.033 308 S CA 1.694 59.895 58.200 0.002 0.000 1.011 308 S CB -1.386 61.795 63.200 -0.032 0.000 0.852 308 S HN 0.552 nan 8.310 nan 0.000 0.457 309 T N 2.774 117.349 114.554 0.036 0.000 2.708 309 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 309 T C 2.251 177.002 174.700 0.085 0.000 1.037 309 T CA 1.452 63.598 62.100 0.077 0.000 1.146 309 T CB -0.869 68.101 68.868 0.170 0.000 0.865 309 T HN 0.636 nan 8.240 nan 0.000 0.435 310 A N 1.309 124.222 122.820 0.155 0.000 1.933 310 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 310 A C 2.590 180.190 177.584 0.027 0.000 1.175 310 A CA 1.886 53.992 52.037 0.116 0.000 0.628 310 A CB -0.768 18.359 19.000 0.212 0.000 0.814 310 A HN 0.446 nan 8.150 nan 0.000 0.444 311 S N -0.375 115.346 115.700 0.035 0.000 2.383 311 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 311 S C 2.056 176.594 174.600 -0.103 0.000 1.026 311 S CA 1.000 59.211 58.200 0.019 0.000 0.981 311 S CB -0.578 62.679 63.200 0.095 0.000 0.818 311 S HN 0.758 nan 8.310 nan 0.000 0.472 312 G N 1.550 110.297 108.800 -0.088 0.000 2.402 312 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 312 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 312 G C 1.373 176.189 174.900 -0.140 0.000 1.162 312 G CA 0.686 45.692 45.100 -0.157 0.000 0.777 312 G HN 0.415 nan 8.290 nan 0.000 0.539 313 L N 1.196 122.336 121.223 -0.139 0.000 2.109 313 L HA 0.272 4.612 4.340 -0.000 0.000 0.207 313 L C 3.011 179.682 176.870 -0.332 0.000 1.086 313 L CA 1.831 56.510 54.840 -0.268 0.000 0.760 313 L CB -0.526 41.349 42.059 -0.307 0.000 0.910 313 L HN 0.220 nan 8.230 nan 0.000 0.437 314 A N -1.604 121.114 122.820 -0.170 0.000 1.933 314 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 314 A C 2.374 179.953 177.584 -0.009 0.000 1.175 314 A CA 1.671 53.669 52.037 -0.066 0.000 0.628 314 A CB -1.018 17.981 19.000 -0.001 0.000 0.814 314 A HN 0.703 nan 8.150 nan 0.000 0.444 315 H N -0.206 118.761 119.070 -0.171 0.000 2.321 315 H HA -0.050 4.505 4.556 -0.000 0.000 0.300 315 H C 2.000 177.301 175.328 -0.046 0.000 1.087 315 H CA 1.727 57.684 56.048 -0.152 0.000 1.319 315 H CB -0.131 29.366 29.762 -0.442 0.000 1.379 315 H HN 0.410 nan 8.280 nan 0.000 0.501 316 L N 0.011 121.160 121.223 -0.123 0.000 1.989 316 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 316 L C 2.645 179.579 176.870 0.106 0.000 1.071 316 L CA 1.699 56.504 54.840 -0.058 0.000 0.749 316 L CB -0.655 41.421 42.059 0.029 0.000 0.890 316 L HN 0.474 nan 8.230 nan 0.000 0.431 317 H N -1.466 117.613 119.070 0.016 0.000 2.457 317 H HA -0.089 4.466 4.556 -0.000 0.000 0.294 317 H C 1.234 176.617 175.328 0.091 0.000 1.064 317 H CA -0.082 56.018 56.048 0.087 0.000 1.330 317 H CB 0.124 29.918 29.762 0.054 0.000 1.395 317 H HN 0.267 nan 8.280 nan 0.000 0.541 318 M N 2.286 121.971 119.600 0.142 0.000 2.188 318 M HA 0.020 4.500 4.480 -0.000 0.000 0.354 318 M C -0.026 176.292 176.300 0.030 0.000 1.342 318 M CA -0.067 55.284 55.300 0.084 0.000 1.117 318 M CB 0.781 33.419 32.600 0.064 0.000 1.670 318 M HN 0.101 nan 8.290 nan 0.000 0.466 319 E N 5.675 125.904 120.200 0.048 0.000 2.259 319 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 319 E C -1.447 175.158 176.600 0.009 0.000 1.027 319 E CA -0.479 55.926 56.400 0.009 0.000 0.838 319 E CB 0.831 30.538 29.700 0.010 0.000 1.066 319 E HN 0.782 nan 8.360 nan 0.000 0.401 320 I N 5.501 126.068 120.570 -0.005 0.000 2.330 320 I HA 0.160 4.329 4.170 -0.000 0.000 0.286 320 I C -0.413 175.708 176.117 0.006 0.000 1.025 320 I CA -0.936 60.374 61.300 0.017 0.000 1.197 320 I CB 1.344 39.364 38.000 0.034 0.000 1.358 320 I HN 0.338 nan 8.210 nan 0.000 0.467 321 V N 5.761 125.681 119.914 0.010 0.000 2.614 321 V HA 0.766 4.886 4.120 -0.000 0.000 0.291 321 V C 0.789 176.887 176.094 0.006 0.000 1.049 321 V CA 0.037 62.338 62.300 0.002 0.000 1.038 321 V CB 0.693 32.518 31.823 0.004 0.000 0.980 321 V HN 1.035 nan 8.190 nan 0.000 0.481 322 G N 2.692 111.492 108.800 0.000 0.000 2.361 322 G HA2 0.255 4.215 3.960 -0.000 0.000 0.305 322 G HA3 0.255 4.215 3.960 -0.000 0.000 0.305 322 G C 0.384 175.283 174.900 -0.000 0.000 1.367 322 G CA 0.197 45.299 45.100 0.004 0.000 0.951 322 G HN 0.946 nan 8.290 nan 0.000 0.615 323 T N -2.423 112.132 114.554 0.002 0.000 2.665 323 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 323 T C 1.201 175.902 174.700 0.001 0.000 1.035 323 T CA 2.052 64.153 62.100 0.000 0.000 1.151 323 T CB -0.105 68.765 68.868 0.004 0.000 0.862 323 T HN 0.421 nan 8.240 nan 0.000 0.438 324 Q N 2.248 122.053 119.800 0.007 0.000 2.735 324 Q HA 0.429 4.769 4.340 -0.000 0.000 0.380 324 Q C 0.566 176.572 176.000 0.011 0.000 1.060 324 Q CA -0.182 55.627 55.803 0.010 0.000 1.025 324 Q CB 0.303 29.052 28.738 0.018 0.000 1.350 324 Q HN 0.690 nan 8.270 nan 0.000 0.424 325 G N 0.833 109.633 108.800 0.000 0.000 2.599 325 G HA2 0.208 4.167 3.960 -0.000 0.000 0.264 325 G HA3 0.208 4.167 3.960 -0.000 0.000 0.264 325 G C -0.459 174.433 174.900 -0.013 0.000 1.200 325 G CA -0.313 44.785 45.100 -0.003 0.000 0.896 325 G HN 0.171 nan 8.290 nan 0.000 0.536 326 K N 1.379 121.768 120.400 -0.018 0.000 2.323 326 K HA 0.411 4.731 4.320 -0.000 0.000 0.259 326 K C -2.503 174.058 176.600 -0.065 0.000 0.947 326 K CA -1.977 54.286 56.287 -0.040 0.000 0.819 326 K CB 2.511 34.987 32.500 -0.040 0.000 1.109 326 K HN 0.252 nan 8.250 nan 0.000 0.429 327 P HA 0.090 nan 4.420 nan 0.000 0.274 327 P C -0.824 176.417 177.300 -0.098 0.000 1.237 327 P CA -0.397 62.634 63.100 -0.115 0.000 0.793 327 P CB 1.073 32.689 31.700 -0.139 0.000 0.977 328 A N 2.794 125.552 122.820 -0.104 0.000 2.425 328 A HA 0.481 4.800 4.320 -0.000 0.000 0.249 328 A C 0.238 177.851 177.584 0.049 0.000 1.084 328 A CA -0.148 51.895 52.037 0.009 0.000 0.781 328 A CB -0.533 18.513 19.000 0.077 0.000 1.019 328 A HN 0.493 nan 8.150 nan 0.000 0.490 329 I N 0.752 121.477 120.570 0.257 0.000 2.619 329 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 329 I C 0.175 176.514 176.117 0.370 0.000 1.100 329 I CA -0.480 60.983 61.300 0.273 0.000 1.043 329 I CB 2.282 40.325 38.000 0.072 0.000 1.239 329 I HN 0.695 nan 8.210 nan 0.000 0.420 330 A N 3.672 126.655 122.820 0.272 0.000 2.330 330 A HA 0.406 4.725 4.320 -0.000 0.000 0.327 330 A C 0.379 178.037 177.584 0.123 0.000 1.155 330 A CA -0.441 51.665 52.037 0.115 0.000 0.803 330 A CB 0.720 19.622 19.000 -0.163 0.000 1.208 330 A HN 0.920 nan 8.150 nan 0.000 0.477 331 H N 1.802 120.930 119.070 0.096 0.000 2.333 331 H HA -0.038 4.517 4.556 -0.000 0.000 0.302 331 H C 0.633 175.980 175.328 0.032 0.000 1.075 331 H CA 2.102 58.176 56.048 0.044 0.000 1.348 331 H CB 0.121 29.913 29.762 0.051 0.000 1.393 331 H HN 0.914 nan 8.280 nan 0.000 0.509 332 R N -0.565 120.096 120.500 0.268 0.000 3.922 332 R HA -0.177 4.163 4.340 -0.000 0.000 0.447 332 R C -0.558 175.889 176.300 0.246 0.000 1.035 332 R CA 1.106 57.332 56.100 0.209 0.000 1.289 332 R CB -1.456 28.897 30.300 0.087 0.000 1.906 332 R HN 0.348 nan 8.270 nan 0.000 0.540 333 D N -0.117 120.538 120.400 0.426 0.000 3.279 333 D HA 0.131 4.771 4.640 -0.000 0.000 0.336 333 D C -1.087 175.287 176.300 0.122 0.000 1.512 333 D CA -0.394 53.769 54.000 0.271 0.000 0.754 333 D CB 0.308 41.237 40.800 0.215 0.000 1.278 333 D HN 0.037 nan 8.370 nan 0.000 0.553 334 L N 2.095 123.266 121.223 -0.087 0.000 2.416 334 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 334 L C -0.045 176.621 176.870 -0.340 0.000 1.161 334 L CA 0.783 55.403 54.840 -0.368 0.000 0.845 334 L CB 0.142 42.033 42.059 -0.280 0.000 1.119 334 L HN 0.266 nan 8.230 nan 0.000 0.464 335 K N 0.587 120.757 120.400 -0.384 0.000 2.736 335 K HA 0.224 4.544 4.320 -0.000 0.000 0.290 335 K C 0.307 176.792 176.600 -0.190 0.000 1.033 335 K CA -0.126 55.788 56.287 -0.622 0.000 0.852 335 K CB 0.349 32.070 32.500 -1.299 0.000 1.494 335 K HN 0.321 nan 8.250 nan 0.000 0.378 336 S N 0.443 116.165 115.700 0.037 0.000 2.400 336 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 336 S C 1.190 175.881 174.600 0.152 0.000 1.025 336 S CA 1.217 59.537 58.200 0.199 0.000 0.993 336 S CB -0.448 63.008 63.200 0.427 0.000 0.808 336 S HN 0.623 nan 8.310 nan 0.000 0.478 337 K N 1.002 121.430 120.400 0.047 0.000 2.432 337 K HA 0.176 4.495 4.320 -0.000 0.000 0.196 337 K C 0.551 177.154 176.600 0.005 0.000 1.038 337 K CA 0.539 56.829 56.287 0.004 0.000 0.986 337 K CB -0.089 32.315 32.500 -0.160 0.000 0.782 337 K HN 0.296 nan 8.250 nan 0.000 0.485 338 N N 0.420 119.111 118.700 -0.015 0.000 2.238 338 N HA 0.199 4.939 4.740 -0.000 0.000 0.222 338 N C -0.568 174.968 175.510 0.044 0.000 1.133 338 N CA 0.199 53.267 53.050 0.031 0.000 0.854 338 N CB 0.715 39.228 38.487 0.043 0.000 1.041 338 N HN 0.072 nan 8.380 nan 0.000 0.510 339 I N 0.779 121.369 120.570 0.034 0.000 2.569 339 I HA 0.386 4.556 4.170 -0.000 0.000 0.296 339 I C -0.624 175.511 176.117 0.030 0.000 1.028 339 I CA -0.778 60.539 61.300 0.029 0.000 1.082 339 I CB 2.256 40.267 38.000 0.018 0.000 1.264 339 I HN -0.330 nan 8.210 nan 0.000 0.429 340 L N 5.456 126.678 121.223 -0.002 0.000 2.346 340 L HA 0.607 4.947 4.340 -0.000 0.000 0.274 340 L C -0.788 175.989 176.870 -0.154 0.000 1.007 340 L CA -1.060 53.757 54.840 -0.038 0.000 0.818 340 L CB 2.175 44.238 42.059 0.007 0.000 1.284 340 L HN 0.204 nan 8.230 nan 0.000 0.424 341 V N 2.356 122.166 119.914 -0.173 0.000 2.394 341 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 341 V C 0.168 176.142 176.094 -0.200 0.000 1.031 341 V CA -0.870 61.252 62.300 -0.297 0.000 0.881 341 V CB 1.244 32.689 31.823 -0.630 0.000 0.982 341 V HN 0.652 nan 8.190 nan 0.000 0.451 342 K N 2.913 123.165 120.400 -0.247 0.000 2.090 342 K HA 0.335 4.655 4.320 -0.000 0.000 0.250 342 K C 0.940 177.564 176.600 0.039 0.000 1.004 342 K CA -0.731 55.465 56.287 -0.151 0.000 0.919 342 K CB 1.402 33.775 32.500 -0.211 0.000 1.045 342 K HN 0.446 nan 8.250 nan 0.000 0.471 343 K N 1.340 121.780 120.400 0.067 0.000 2.228 343 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 343 K C 1.192 177.831 176.600 0.064 0.000 1.045 343 K CA 1.843 58.168 56.287 0.064 0.000 0.931 343 K CB -0.011 32.498 32.500 0.015 0.000 0.727 343 K HN 0.536 nan 8.250 nan 0.000 0.458 344 N N -0.709 118.000 118.700 0.016 0.000 2.370 344 N HA 0.016 4.756 4.740 -0.000 0.000 0.198 344 N C 0.745 176.228 175.510 -0.044 0.000 1.156 344 N CA 0.876 53.920 53.050 -0.010 0.000 0.839 344 N CB 0.402 38.879 38.487 -0.017 0.000 0.989 344 N HN 0.245 nan 8.380 nan 0.000 0.468 345 G N -0.334 108.422 108.800 -0.073 0.000 2.162 345 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 345 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 345 G C 0.138 174.929 174.900 -0.181 0.000 0.976 345 G CA 0.806 45.813 45.100 -0.155 0.000 0.655 345 G HN 0.845 nan 8.290 nan 0.000 0.533 346 T N -2.425 112.038 114.554 -0.152 0.000 2.944 346 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 346 T C 0.355 174.952 174.700 -0.172 0.000 1.010 346 T CA -0.254 61.764 62.100 -0.137 0.000 1.025 346 T CB 2.417 71.233 68.868 -0.086 0.000 1.079 346 T HN 0.571 nan 8.240 nan 0.000 0.516 347 C N 1.651 120.870 119.300 -0.134 0.000 2.397 347 C HA 0.859 5.318 4.460 -0.000 0.000 0.343 347 C C 0.686 175.627 174.990 -0.083 0.000 1.188 347 C CA -0.803 58.137 59.018 -0.129 0.000 1.992 347 C CB 0.055 27.743 27.740 -0.085 0.000 2.358 347 C HN 1.243 nan 8.230 nan 0.000 0.518 348 C N 1.658 120.906 119.300 -0.087 0.000 2.626 348 C HA 0.778 5.237 4.460 -0.000 0.000 0.310 348 C C -0.632 174.380 174.990 0.038 0.000 1.191 348 C CA -0.876 58.137 59.018 -0.008 0.000 1.517 348 C CB -0.677 27.058 27.740 -0.010 0.000 2.102 348 C HN 0.822 nan 8.230 nan 0.000 0.479 349 I N 2.976 123.595 120.570 0.081 0.000 2.519 349 I HA 0.608 4.778 4.170 -0.000 0.000 0.287 349 I C 0.830 177.067 176.117 0.202 0.000 1.047 349 I CA 0.410 61.772 61.300 0.104 0.000 1.381 349 I CB 1.234 39.280 38.000 0.076 0.000 1.417 349 I HN 1.060 nan 8.210 nan 0.000 0.540 350 A N 3.426 126.388 122.820 0.237 0.000 2.539 350 A HA 0.475 4.795 4.320 -0.000 0.000 0.272 350 A C -0.587 177.198 177.584 0.334 0.000 1.286 350 A CA -0.482 51.743 52.037 0.313 0.000 0.792 350 A CB 0.783 19.939 19.000 0.260 0.000 1.355 350 A HN 0.752 nan 8.150 nan 0.000 0.472 351 D N -0.443 120.135 120.400 0.298 0.000 3.038 351 D HA -0.117 4.523 4.640 -0.000 0.000 0.229 351 D C 0.145 176.431 176.300 -0.023 0.000 1.182 351 D CA 0.674 54.798 54.000 0.206 0.000 0.852 351 D CB -0.611 40.307 40.800 0.198 0.000 0.932 351 D HN 0.465 nan 8.370 nan 0.000 0.406 352 L N -0.175 120.975 121.223 -0.121 0.000 2.628 352 L HA 0.131 4.470 4.340 -0.000 0.000 0.229 352 L C 2.574 179.281 176.870 -0.272 0.000 1.137 352 L CA 0.436 55.037 54.840 -0.398 0.000 0.909 352 L CB 0.126 41.833 42.059 -0.587 0.000 1.137 352 L HN 0.297 nan 8.230 nan 0.000 0.470 353 G N 0.931 109.681 108.800 -0.084 0.000 2.507 353 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 353 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 353 G C 1.415 176.297 174.900 -0.029 0.000 1.119 353 G CA 0.706 45.806 45.100 -0.001 0.000 0.751 353 G HN 0.370 nan 8.290 nan 0.000 0.574 354 L N 0.541 121.726 121.223 -0.064 0.000 2.607 354 L HA 0.392 4.731 4.340 -0.000 0.000 0.228 354 L C 1.713 178.510 176.870 -0.121 0.000 1.123 354 L CA -0.443 54.369 54.840 -0.046 0.000 0.890 354 L CB 0.016 42.083 42.059 0.014 0.000 1.103 354 L HN 0.221 nan 8.230 nan 0.000 0.468 355 A N 0.924 123.629 122.820 -0.192 0.000 2.466 355 A HA 0.380 4.700 4.320 -0.000 0.000 0.238 355 A C 0.005 177.499 177.584 -0.151 0.000 1.074 355 A CA -0.033 51.896 52.037 -0.180 0.000 0.774 355 A CB 0.281 19.152 19.000 -0.216 0.000 1.015 355 A HN 0.096 nan 8.150 nan 0.000 0.498 356 V N -0.231 119.609 119.914 -0.124 0.000 2.735 356 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 356 V C -0.315 175.796 176.094 0.029 0.000 1.061 356 V CA -1.091 61.144 62.300 -0.108 0.000 0.913 356 V CB 1.600 33.255 31.823 -0.280 0.000 1.005 356 V HN 0.898 nan 8.190 nan 0.000 0.428 357 R N 2.056 122.534 120.500 -0.036 0.000 2.460 357 R HA 0.496 4.836 4.340 -0.000 0.000 0.303 357 R C -0.630 175.558 176.300 -0.186 0.000 0.968 357 R CA -0.599 55.448 56.100 -0.090 0.000 0.889 357 R CB 1.631 31.866 30.300 -0.108 0.000 1.123 357 R HN 0.966 nan 8.270 nan 0.000 0.455 358 H N 1.267 119.968 119.070 -0.615 0.000 2.458 358 H HA 0.107 4.663 4.556 -0.000 0.000 0.330 358 H C -1.095 173.989 175.328 -0.407 0.000 1.111 358 H CA -0.548 55.038 56.048 -0.771 0.000 1.245 358 H CB 1.661 30.385 29.762 -1.730 0.000 1.456 358 H HN 0.596 nan 8.280 nan 0.000 0.488 359 D N 3.102 123.142 120.400 -0.599 0.000 2.493 359 D HA 0.040 4.680 4.640 -0.000 0.000 0.235 359 D C 1.110 176.963 176.300 -0.745 0.000 1.117 359 D CA -0.339 53.359 54.000 -0.503 0.000 0.930 359 D CB 0.758 41.414 40.800 -0.240 0.000 1.010 359 D HN 0.555 nan 8.370 nan 0.000 0.514 360 S N 2.524 117.728 115.700 -0.826 0.000 2.420 360 S HA -0.301 4.169 4.470 -0.000 0.000 0.237 360 S C 2.191 176.649 174.600 -0.237 0.000 1.023 360 S CA 0.822 58.698 58.200 -0.540 0.000 0.991 360 S CB -0.361 62.686 63.200 -0.256 0.000 0.792 360 S HN 0.498 nan 8.310 nan 0.000 0.488 361 A N 2.106 124.807 122.820 -0.200 0.000 1.884 361 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 361 A C 2.508 180.048 177.584 -0.074 0.000 1.197 361 A CA 2.523 54.495 52.037 -0.108 0.000 0.637 361 A CB -1.417 17.526 19.000 -0.095 0.000 0.827 361 A HN 0.932 nan 8.150 nan 0.000 0.450 362 T N -4.835 109.670 114.554 -0.082 0.000 3.040 362 T HA 0.335 4.685 4.350 -0.000 0.000 0.266 362 T C 0.114 174.825 174.700 0.017 0.000 1.005 362 T CA 0.872 62.956 62.100 -0.026 0.000 0.906 362 T CB 0.019 68.875 68.868 -0.019 0.000 1.082 362 T HN 0.471 nan 8.240 nan 0.000 0.531 363 D N 0.745 121.147 120.400 0.004 0.000 2.956 363 D HA -0.152 4.488 4.640 -0.000 0.000 0.240 363 D C -0.436 176.023 176.300 0.265 0.000 1.141 363 D CA 1.367 55.524 54.000 0.263 0.000 0.820 363 D CB -1.366 39.593 40.800 0.265 0.000 0.988 363 D HN 0.607 nan 8.370 nan 0.000 0.417 364 T N 0.820 115.493 114.554 0.198 0.000 2.868 364 T HA 0.648 4.998 4.350 -0.000 0.000 0.306 364 T C -0.596 174.210 174.700 0.176 0.000 1.224 364 T CA -0.811 61.395 62.100 0.176 0.000 1.012 364 T CB 0.751 69.664 68.868 0.076 0.000 1.221 364 T HN 0.119 nan 8.240 nan 0.000 0.499 365 I N 3.749 124.413 120.570 0.157 0.000 2.440 365 I HA 0.275 4.444 4.170 -0.000 0.000 0.294 365 I C 1.564 177.698 176.117 0.028 0.000 0.995 365 I CA -0.444 60.916 61.300 0.099 0.000 1.306 365 I CB 1.447 39.521 38.000 0.123 0.000 1.407 365 I HN 0.755 nan 8.210 nan 0.000 0.501 366 D N 4.140 124.530 120.400 -0.016 0.000 2.351 366 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 366 D C 0.444 176.736 176.300 -0.014 0.000 0.968 366 D CA 1.042 55.027 54.000 -0.026 0.000 0.899 366 D CB 0.254 41.025 40.800 -0.049 0.000 0.907 366 D HN 0.297 nan 8.370 nan 0.000 0.514 373 V N -1.070 118.901 119.914 0.095 0.000 3.267 373 V HA 0.992 5.112 4.120 -0.000 0.000 0.317 373 V C 0.631 176.783 176.094 0.097 0.000 1.131 373 V CA 0.252 62.608 62.300 0.094 0.000 1.031 373 V CB 1.036 32.923 31.823 0.106 0.000 1.159 373 V HN 1.678 nan 8.190 nan 0.000 0.454 374 G N 0.249 109.103 108.800 0.089 0.000 2.566 374 G HA2 0.006 3.966 3.960 -0.000 0.000 0.599 374 G HA3 0.006 3.966 3.960 -0.000 0.000 0.599 374 G C -0.348 174.602 174.900 0.083 0.000 1.292 374 G CA -0.346 44.812 45.100 0.096 0.000 0.922 374 G HN 1.399 nan 8.290 nan 0.000 0.514 375 T N 1.539 116.156 114.554 0.104 0.000 2.723 375 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 375 T C 1.747 176.553 174.700 0.176 0.000 0.925 375 T CA 0.225 62.401 62.100 0.126 0.000 1.030 375 T CB 1.307 70.255 68.868 0.132 0.000 0.905 375 T HN 0.655 nan 8.240 nan 0.000 0.502 376 K N 2.462 122.930 120.400 0.114 0.000 2.077 376 K HA -0.242 4.078 4.320 -0.000 0.000 0.213 376 K C 2.372 179.026 176.600 0.089 0.000 1.051 376 K CA 1.433 57.768 56.287 0.080 0.000 0.929 376 K CB -0.032 32.489 32.500 0.034 0.000 0.715 376 K HN 0.399 nan 8.250 nan 0.000 0.451 377 R N 0.161 120.738 120.500 0.127 0.000 2.105 377 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 377 R C 1.294 177.630 176.300 0.060 0.000 1.135 377 R CA 1.626 57.767 56.100 0.068 0.000 0.967 377 R CB -0.069 30.284 30.300 0.089 0.000 0.861 377 R HN 0.281 nan 8.270 nan 0.000 0.442 378 Y N -0.352 120.037 120.300 0.148 0.000 2.457 378 Y HA 0.223 4.773 4.550 -0.000 0.000 0.263 378 Y C 0.447 176.520 175.900 0.288 0.000 1.164 378 Y CA -0.180 58.047 58.100 0.210 0.000 1.274 378 Y CB 0.151 38.704 38.460 0.155 0.000 1.097 378 Y HN -0.050 nan 8.280 nan 0.000 0.523 379 M N 0.901 120.680 119.600 0.298 0.000 2.252 379 M HA 0.189 4.669 4.480 -0.000 0.000 0.348 379 M C 0.717 177.048 176.300 0.051 0.000 1.334 379 M CA -0.111 55.294 55.300 0.175 0.000 1.071 379 M CB 0.455 33.095 32.600 0.066 0.000 1.763 379 M HN 0.242 nan 8.290 nan 0.000 0.452 380 A N 5.738 128.511 122.820 -0.078 0.000 2.406 380 A HA 0.260 4.580 4.320 -0.000 0.000 0.243 380 A C -1.770 175.526 177.584 -0.480 0.000 1.082 380 A CA -1.245 50.421 52.037 -0.619 0.000 0.786 380 A CB -0.374 18.439 19.000 -0.311 0.000 1.029 380 A HN 0.626 nan 8.150 nan 0.000 0.495 381 P HA -0.243 nan 4.420 nan 0.000 0.215 381 P C 1.356 178.536 177.300 -0.200 0.000 1.163 381 P CA 1.863 64.772 63.100 -0.318 0.000 0.894 381 P CB 0.014 31.555 31.700 -0.265 0.000 0.791 382 E N -0.323 119.769 120.200 -0.181 0.000 2.209 382 E HA -0.117 4.232 4.350 -0.000 0.000 0.196 382 E C 1.798 178.329 176.600 -0.114 0.000 0.993 382 E CA 1.318 57.641 56.400 -0.129 0.000 0.819 382 E CB -1.296 28.329 29.700 -0.125 0.000 0.745 382 E HN 0.132 nan 8.360 nan 0.000 0.477 383 V N 1.553 121.397 119.914 -0.118 0.000 2.446 383 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 383 V C 2.624 178.680 176.094 -0.062 0.000 1.039 383 V CA 1.023 63.281 62.300 -0.070 0.000 1.045 383 V CB -0.447 31.355 31.823 -0.034 0.000 0.681 383 V HN 0.158 nan 8.190 nan 0.000 0.459 384 L N 1.222 122.390 121.223 -0.092 0.000 2.083 384 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 384 L C 2.065 178.890 176.870 -0.075 0.000 1.083 384 L CA 1.860 56.648 54.840 -0.086 0.000 0.752 384 L CB -0.642 41.341 42.059 -0.126 0.000 0.899 384 L HN 0.564 nan 8.230 nan 0.000 0.433 385 D N -2.109 118.243 120.400 -0.080 0.000 2.349 385 D HA -0.085 4.555 4.640 -0.000 0.000 0.214 385 D C 0.609 176.878 176.300 -0.052 0.000 1.063 385 D CA 0.110 54.071 54.000 -0.065 0.000 0.847 385 D CB -0.234 40.525 40.800 -0.069 0.000 0.933 385 D HN 0.167 nan 8.370 nan 0.000 0.513 386 D N -0.040 120.330 120.400 -0.050 0.000 2.811 386 D HA -0.221 4.419 4.640 -0.000 0.000 0.231 386 D C 0.710 176.985 176.300 -0.043 0.000 1.157 386 D CA 1.207 55.184 54.000 -0.038 0.000 0.716 386 D CB -1.293 39.494 40.800 -0.022 0.000 1.077 386 D HN 0.297 nan 8.370 nan 0.000 0.428 387 S N -1.258 114.408 115.700 -0.056 0.000 2.548 387 S HA 0.089 4.559 4.470 -0.000 0.000 0.215 387 S C 1.169 175.729 174.600 -0.068 0.000 0.976 387 S CA -0.384 57.783 58.200 -0.055 0.000 0.908 387 S CB 0.089 63.256 63.200 -0.055 0.000 0.781 387 S HN 0.538 nan 8.310 nan 0.000 0.519 388 I N 3.091 123.608 120.570 -0.089 0.000 2.752 388 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 388 I C -0.074 175.968 176.117 -0.126 0.000 1.188 388 I CA -0.091 61.129 61.300 -0.134 0.000 1.427 388 I CB 0.420 38.306 38.000 -0.190 0.000 1.365 388 I HN 0.126 nan 8.210 nan 0.000 0.585 389 N N 8.390 127.010 118.700 -0.134 0.000 2.482 389 N HA 0.085 4.825 4.740 -0.000 0.000 0.242 389 N C 0.631 176.066 175.510 -0.125 0.000 1.100 389 N CA -0.318 52.682 53.050 -0.082 0.000 0.946 389 N CB 0.794 39.264 38.487 -0.028 0.000 1.227 389 N HN 0.602 nan 8.380 nan 0.000 0.508 390 M N 1.864 121.429 119.600 -0.059 0.000 2.346 390 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 390 M C 1.129 177.547 176.300 0.197 0.000 1.064 390 M CA 1.097 56.434 55.300 0.063 0.000 1.083 390 M CB -0.364 32.329 32.600 0.154 0.000 1.399 390 M HN 0.374 nan 8.290 nan 0.000 0.435 391 K N -0.944 119.531 120.400 0.126 0.000 2.365 391 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 391 K C 0.487 177.220 176.600 0.222 0.000 1.042 391 K CA 0.342 56.727 56.287 0.163 0.000 0.987 391 K CB -0.360 32.195 32.500 0.091 0.000 0.779 391 K HN 0.493 nan 8.250 nan 0.000 0.484 392 H N -0.021 119.064 119.070 0.024 0.000 2.640 392 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 392 H C 0.544 175.881 175.328 0.016 0.000 1.073 392 H CA -0.450 55.598 56.048 -0.001 0.000 1.305 392 H CB 0.435 30.147 29.762 -0.084 0.000 1.404 392 H HN -0.058 nan 8.280 nan 0.000 0.459 393 F N 4.126 124.061 119.950 -0.024 0.000 2.171 393 F HA -0.196 4.330 4.527 -0.000 0.000 0.300 393 F C 2.086 177.724 175.800 -0.269 0.000 1.090 393 F CA 1.533 59.495 58.000 -0.064 0.000 1.293 393 F CB 0.139 38.860 39.000 -0.464 0.000 1.013 393 F HN 0.549 nan 8.300 nan 0.000 0.486 394 E N 0.211 120.010 120.200 -0.668 0.000 2.160 394 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 394 E C 2.176 178.383 176.600 -0.655 0.000 0.991 394 E CA 1.607 57.569 56.400 -0.730 0.000 0.810 394 E CB -0.465 28.749 29.700 -0.810 0.000 0.742 394 E HN 0.383 nan 8.360 nan 0.000 0.466 395 S N -0.522 114.771 115.700 -0.677 0.000 2.399 395 S HA -0.090 4.379 4.470 -0.000 0.000 0.231 395 S C 1.465 175.757 174.600 -0.514 0.000 1.022 395 S CA 0.909 58.802 58.200 -0.511 0.000 0.983 395 S CB -0.347 62.555 63.200 -0.495 0.000 0.803 395 S HN 0.288 nan 8.310 nan 0.000 0.480 396 F N 1.728 121.429 119.950 -0.415 0.000 2.206 396 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 396 F C 2.205 177.747 175.800 -0.431 0.000 1.090 396 F CA 0.686 58.462 58.000 -0.374 0.000 1.323 396 F CB -0.361 38.386 39.000 -0.421 0.000 1.028 396 F HN 0.059 nan 8.300 nan 0.000 0.492 397 K N 0.129 120.208 120.400 -0.535 0.000 2.026 397 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 397 K C 2.149 178.627 176.600 -0.204 0.000 1.048 397 K CA 1.351 57.250 56.287 -0.647 0.000 0.929 397 K CB -0.183 31.831 32.500 -0.810 0.000 0.713 397 K HN 0.148 nan 8.250 nan 0.000 0.439 398 R N 0.297 120.689 120.500 -0.181 0.000 2.096 398 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 398 R C 2.317 178.639 176.300 0.037 0.000 1.127 398 R CA 1.231 57.301 56.100 -0.049 0.000 0.968 398 R CB -0.304 29.948 30.300 -0.081 0.000 0.861 398 R HN 0.181 nan 8.270 nan 0.000 0.440 399 A N 1.236 124.058 122.820 0.004 0.000 1.969 399 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 399 A C 1.447 179.145 177.584 0.191 0.000 1.169 399 A CA 1.568 53.659 52.037 0.089 0.000 0.635 399 A CB -0.256 18.769 19.000 0.042 0.000 0.810 399 A HN 0.130 nan 8.150 nan 0.000 0.445 400 D N 0.134 120.632 120.400 0.163 0.000 2.117 400 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 400 D C 1.868 178.263 176.300 0.158 0.000 0.987 400 D CA 0.900 55.019 54.000 0.198 0.000 0.829 400 D CB -0.207 40.781 40.800 0.314 0.000 0.961 400 D HN 0.329 nan 8.370 nan 0.000 0.460 401 I N 0.417 121.081 120.570 0.156 0.000 2.226 401 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 401 I C 2.319 178.490 176.117 0.090 0.000 1.100 401 I CA 0.927 62.273 61.300 0.075 0.000 1.374 401 I CB -1.218 36.829 38.000 0.078 0.000 1.057 401 I HN 0.088 nan 8.210 nan 0.000 0.413 402 Y N 2.284 122.645 120.300 0.103 0.000 2.097 402 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 402 Y C 2.621 178.668 175.900 0.244 0.000 1.152 402 Y CA 2.102 60.325 58.100 0.205 0.000 1.136 402 Y CB -0.448 38.115 38.460 0.171 0.000 0.975 402 Y HN 0.108 nan 8.280 nan 0.000 0.498 403 A N 0.600 123.518 122.820 0.163 0.000 1.908 403 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 403 A C 2.493 180.140 177.584 0.106 0.000 1.181 403 A CA 2.035 54.170 52.037 0.163 0.000 0.627 403 A CB -0.999 18.155 19.000 0.256 0.000 0.818 403 A HN 0.700 nan 8.150 nan 0.000 0.445 404 M N -0.251 119.343 119.600 -0.009 0.000 2.213 404 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 404 M C 1.958 178.075 176.300 -0.304 0.000 1.062 404 M CA 1.670 56.875 55.300 -0.159 0.000 1.105 404 M CB -0.325 32.092 32.600 -0.306 0.000 1.385 404 M HN 0.407 nan 8.290 nan 0.000 0.417 405 G N 0.536 109.206 108.800 -0.217 0.000 2.422 405 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 405 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 405 G C 1.384 176.497 174.900 0.356 0.000 1.146 405 G CA 0.707 45.714 45.100 -0.156 0.000 0.769 405 G HN 0.460 nan 8.290 nan 0.000 0.547 406 L N 0.239 121.682 121.223 0.365 0.000 2.046 406 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 406 L C 2.983 180.131 176.870 0.464 0.000 1.077 406 L CA 0.456 55.479 54.840 0.305 0.000 0.747 406 L CB -0.585 41.428 42.059 -0.077 0.000 0.896 406 L HN 0.076 nan 8.230 nan 0.000 0.432 407 V N -0.480 119.691 119.914 0.429 0.000 2.332 407 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 407 V C 2.385 178.797 176.094 0.530 0.000 1.055 407 V CA 1.771 64.353 62.300 0.470 0.000 1.038 407 V CB -0.647 31.397 31.823 0.369 0.000 0.651 407 V HN 0.217 nan 8.190 nan 0.000 0.450 408 F N -1.004 119.073 119.950 0.213 0.000 2.202 408 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 408 F C 2.136 178.051 175.800 0.191 0.000 1.082 408 F CA 1.009 59.086 58.000 0.129 0.000 1.313 408 F CB -1.042 37.990 39.000 0.054 0.000 1.024 408 F HN 0.323 nan 8.300 nan 0.000 0.495 409 W N 1.492 123.021 121.300 0.382 0.000 2.381 409 W HA -0.140 4.520 4.660 -0.000 0.000 0.301 409 W C 2.193 178.885 176.519 0.288 0.000 1.205 409 W CA 1.865 59.450 57.345 0.401 0.000 1.285 409 W CB -0.365 29.374 29.460 0.464 0.000 1.133 409 W HN 0.077 nan 8.180 nan 0.000 0.521 410 E N 0.100 120.484 120.200 0.307 0.000 2.077 410 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 410 E C 2.126 178.741 176.600 0.025 0.000 0.989 410 E CA 1.815 58.269 56.400 0.089 0.000 0.800 410 E CB -0.459 29.462 29.700 0.367 0.000 0.746 410 E HN 0.353 nan 8.360 nan 0.000 0.452 411 I N 1.315 121.927 120.570 0.070 0.000 2.113 411 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 411 I C 2.658 178.682 176.117 -0.155 0.000 1.070 411 I CA 1.013 62.301 61.300 -0.021 0.000 1.332 411 I CB -0.468 37.495 38.000 -0.062 0.000 1.044 411 I HN 0.070 nan 8.210 nan 0.000 0.402 412 A N 0.910 123.571 122.820 -0.266 0.000 1.927 412 A HA -0.284 4.035 4.320 -0.000 0.000 0.220 412 A C 2.364 179.692 177.584 -0.428 0.000 1.185 412 A CA 1.982 53.690 52.037 -0.550 0.000 0.639 412 A CB -0.820 17.568 19.000 -1.020 0.000 0.820 412 A HN 0.362 nan 8.150 nan 0.000 0.451 413 R N -1.216 119.165 120.500 -0.199 0.000 2.139 413 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 413 R C 1.621 177.903 176.300 -0.031 0.000 1.145 413 R CA 1.255 57.337 56.100 -0.030 0.000 0.976 413 R CB -0.186 29.921 30.300 -0.322 0.000 0.866 413 R HN 0.323 nan 8.270 nan 0.000 0.449 414 R N -0.161 120.287 120.500 -0.088 0.000 2.317 414 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 414 R C 0.269 176.492 176.300 -0.128 0.000 0.914 414 R CA -0.012 56.037 56.100 -0.084 0.000 1.060 414 R CB -0.649 29.608 30.300 -0.071 0.000 1.015 414 R HN 0.108 nan 8.270 nan 0.000 0.498 415 C N 2.559 121.775 119.300 -0.140 0.000 2.492 415 C HA 0.226 4.686 4.460 -0.000 0.000 0.362 415 C C 0.956 175.901 174.990 -0.074 0.000 1.207 415 C CA -0.318 58.608 59.018 -0.154 0.000 1.626 415 C CB -1.103 26.489 27.740 -0.246 0.000 2.239 415 C HN 0.310 nan 8.230 nan 0.000 0.547 416 S N 6.777 122.427 115.700 -0.083 0.000 2.405 416 S HA 0.438 4.908 4.470 -0.000 0.000 0.291 416 S C -0.192 174.414 174.600 0.010 0.000 1.137 416 S CA -0.456 57.745 58.200 0.002 0.000 1.061 416 S CB -0.408 62.733 63.200 -0.098 0.000 1.001 416 S HN 0.671 nan 8.310 nan 0.000 0.507 417 I N 4.619 125.214 120.570 0.042 0.000 2.330 417 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 417 I C 1.330 177.467 176.117 0.034 0.000 1.001 417 I CA -0.067 61.244 61.300 0.019 0.000 1.193 417 I CB 0.284 38.292 38.000 0.014 0.000 1.345 417 I HN 0.899 nan 8.210 nan 0.000 0.461 418 G N 5.004 113.816 108.800 0.020 0.000 2.305 418 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.287 418 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.287 418 G C 1.063 175.983 174.900 0.033 0.000 1.036 418 G CA 0.789 45.901 45.100 0.020 0.000 0.887 418 G HN 1.520 nan 8.290 nan 0.000 0.505 419 G N -1.943 106.890 108.800 0.055 0.000 2.184 419 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 419 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 419 G C 0.298 175.266 174.900 0.114 0.000 0.975 419 G CA 0.594 45.747 45.100 0.088 0.000 0.642 419 G HN 1.218 nan 8.290 nan 0.000 0.536 420 I N 2.280 122.906 120.570 0.094 0.000 2.392 420 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 420 I C 0.600 176.786 176.117 0.115 0.000 0.985 420 I CA -0.633 60.684 61.300 0.027 0.000 1.221 420 I CB 0.938 38.948 38.000 0.017 0.000 1.366 420 I HN 0.505 nan 8.210 nan 0.000 0.467 421 H N 2.998 122.076 119.070 0.012 0.000 2.935 421 H HA 0.496 5.051 4.556 -0.000 0.000 0.297 421 H C -1.535 173.798 175.328 0.008 0.000 1.423 421 H CA -0.833 55.225 56.048 0.017 0.000 1.161 421 H CB 1.108 30.861 29.762 -0.015 0.000 1.841 421 H HN 0.317 nan 8.280 nan 0.000 0.506 422 E N 0.947 121.216 120.200 0.114 0.000 2.250 422 E HA 0.246 4.596 4.350 -0.000 0.000 0.269 422 E C -0.668 175.961 176.600 0.048 0.000 1.018 422 E CA -0.580 55.825 56.400 0.007 0.000 0.873 422 E CB 0.939 30.626 29.700 -0.021 0.000 1.134 422 E HN 0.606 nan 8.360 nan 0.000 0.403 423 D N -0.158 120.221 120.400 -0.035 0.000 2.357 423 D HA 0.001 4.641 4.640 -0.000 0.000 0.242 423 D C -0.586 175.640 176.300 -0.124 0.000 1.153 423 D CA -0.396 53.589 54.000 -0.024 0.000 0.918 423 D CB 0.169 40.939 40.800 -0.050 0.000 1.181 423 D HN 0.357 nan 8.370 nan 0.000 0.435 424 Y N 0.564 120.772 120.300 -0.153 0.000 2.511 424 Y HA 0.220 4.769 4.550 -0.000 0.000 0.332 424 Y C -0.407 175.349 175.900 -0.240 0.000 1.177 424 Y CA 0.528 58.505 58.100 -0.204 0.000 1.422 424 Y CB 0.487 38.816 38.460 -0.219 0.000 1.271 424 Y HN 0.229 nan 8.280 nan 0.000 0.550 425 Q N 5.305 124.185 119.800 -1.533 0.000 2.435 425 Q HA 0.381 4.721 4.340 -0.000 0.000 0.282 425 Q C -1.350 174.179 176.000 -0.785 0.000 1.020 425 Q CA -0.887 54.290 55.803 -1.044 0.000 0.820 425 Q CB 2.497 30.512 28.738 -1.205 0.000 1.436 425 Q HN 0.818 nan 8.270 nan 0.000 0.395 426 L N 2.987 124.146 121.223 -0.107 0.000 2.439 426 L HA 0.409 4.748 4.340 -0.000 0.000 0.261 426 L C -1.915 175.145 176.870 0.317 0.000 1.153 426 L CA -1.682 53.303 54.840 0.241 0.000 0.808 426 L CB 0.736 43.003 42.059 0.347 0.000 1.126 426 L HN 0.293 nan 8.230 nan 0.000 0.460 427 P HA -0.040 nan 4.420 nan 0.000 0.268 427 P C -0.968 176.176 177.300 -0.260 0.000 1.204 427 P CA 0.264 63.149 63.100 -0.359 0.000 0.768 427 P CB 0.331 31.680 31.700 -0.586 0.000 0.842 428 Y N 0.215 120.320 120.300 -0.325 0.000 4.729 428 Y HA -0.279 4.271 4.550 -0.000 0.000 0.239 428 Y C 1.439 177.253 175.900 -0.144 0.000 1.043 428 Y CA 0.984 58.920 58.100 -0.274 0.000 2.045 428 Y CB -3.488 34.816 38.460 -0.261 0.000 1.599 428 Y HN 0.471 nan 8.280 nan 0.000 0.655 429 Y N 0.319 120.623 120.300 0.007 0.000 2.333 429 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 429 Y C 1.517 177.438 175.900 0.036 0.000 1.144 429 Y CA 1.486 59.617 58.100 0.052 0.000 1.228 429 Y CB -0.547 37.959 38.460 0.076 0.000 0.985 429 Y HN 0.312 nan 8.280 nan 0.000 0.542 430 D N -0.482 119.368 120.400 -0.916 0.000 2.328 430 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 430 D C 0.986 177.105 176.300 -0.303 0.000 1.072 430 D CA 0.367 53.957 54.000 -0.682 0.000 0.850 430 D CB -0.293 39.996 40.800 -0.852 0.000 0.922 430 D HN 0.531 nan 8.370 nan 0.000 0.516 431 L N -0.524 120.587 121.223 -0.187 0.000 3.017 431 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 431 L C -0.034 176.791 176.870 -0.075 0.000 1.128 431 L CA -0.179 54.597 54.840 -0.106 0.000 0.984 431 L CB 1.110 43.130 42.059 -0.065 0.000 1.464 431 L HN 0.043 nan 8.230 nan 0.000 0.556 432 V N -3.819 116.065 119.914 -0.049 0.000 3.040 432 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 432 V C -2.756 173.336 176.094 -0.004 0.000 1.115 432 V CA -2.014 60.263 62.300 -0.039 0.000 0.998 432 V CB 1.423 33.210 31.823 -0.060 0.000 1.042 432 V HN -0.146 nan 8.190 nan 0.000 0.433 433 P HA 0.368 nan 4.420 nan 0.000 0.274 433 P C -0.119 177.203 177.300 0.037 0.000 1.256 433 P CA -0.086 63.025 63.100 0.018 0.000 0.795 433 P CB 0.417 32.121 31.700 0.006 0.000 1.038 434 S N 0.456 116.187 115.700 0.051 0.000 2.568 434 S HA 0.039 4.509 4.470 -0.000 0.000 0.282 434 S C 0.216 174.842 174.600 0.044 0.000 1.338 434 S CA 0.331 58.570 58.200 0.065 0.000 1.045 434 S CB -0.536 62.706 63.200 0.068 0.000 0.873 434 S HN 0.696 nan 8.310 nan 0.000 0.516 435 D N 1.324 121.752 120.400 0.048 0.000 2.735 435 D HA -0.111 4.529 4.640 -0.000 0.000 0.235 435 D C -2.232 174.080 176.300 0.020 0.000 1.175 435 D CA 0.090 54.109 54.000 0.032 0.000 0.683 435 D CB -0.504 40.308 40.800 0.020 0.000 1.008 435 D HN 0.253 nan 8.370 nan 0.000 0.416 436 P HA 0.135 nan 4.420 nan 0.000 0.271 436 P C -0.003 177.291 177.300 -0.011 0.000 1.218 436 P CA -0.418 62.679 63.100 -0.006 0.000 0.780 436 P CB 1.145 32.832 31.700 -0.022 0.000 0.901 437 S N 0.787 116.474 115.700 -0.021 0.000 2.669 437 S HA 0.160 4.630 4.470 -0.000 0.000 0.270 437 S C 1.458 176.037 174.600 -0.034 0.000 1.225 437 S CA -0.702 57.485 58.200 -0.021 0.000 0.991 437 S CB 0.257 63.444 63.200 -0.021 0.000 0.987 437 S HN 0.210 nan 8.310 nan 0.000 0.552 438 V N 0.840 120.737 119.914 -0.029 0.000 2.343 438 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 438 V C 2.837 178.897 176.094 -0.057 0.000 1.051 438 V CA 2.390 64.667 62.300 -0.039 0.000 1.036 438 V CB -1.282 30.526 31.823 -0.025 0.000 0.654 438 V HN 0.957 nan 8.190 nan 0.000 0.451 439 E N 0.653 120.825 120.200 -0.047 0.000 2.051 439 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 439 E C 2.165 178.724 176.600 -0.069 0.000 0.991 439 E CA 1.708 58.077 56.400 -0.053 0.000 0.799 439 E CB -0.247 29.429 29.700 -0.039 0.000 0.748 439 E HN 0.698 nan 8.360 nan 0.000 0.449 440 E N -0.698 119.461 120.200 -0.067 0.000 2.077 440 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 440 E C 2.013 178.538 176.600 -0.125 0.000 0.989 440 E CA 1.218 57.569 56.400 -0.082 0.000 0.800 440 E CB -0.130 29.531 29.700 -0.066 0.000 0.746 440 E HN 0.283 nan 8.360 nan 0.000 0.452 441 M N 0.261 119.776 119.600 -0.141 0.000 2.132 441 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 441 M C 2.288 178.455 176.300 -0.221 0.000 1.065 441 M CA 1.307 56.474 55.300 -0.222 0.000 1.122 441 M CB -0.818 31.663 32.600 -0.197 0.000 1.365 441 M HN 0.042 nan 8.290 nan 0.000 0.411 442 R N 0.760 121.168 120.500 -0.153 0.000 2.091 442 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 442 R C 2.129 178.352 176.300 -0.128 0.000 1.136 442 R CA 1.558 57.578 56.100 -0.135 0.000 0.959 442 R CB 0.007 30.249 30.300 -0.096 0.000 0.856 442 R HN 0.325 nan 8.270 nan 0.000 0.437 443 K N -0.382 119.950 120.400 -0.114 0.000 2.103 443 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 443 K C 2.000 178.532 176.600 -0.114 0.000 1.048 443 K CA 1.604 57.832 56.287 -0.098 0.000 0.930 443 K CB 0.025 32.475 32.500 -0.083 0.000 0.716 443 K HN 0.076 nan 8.250 nan 0.000 0.444 444 V N 0.480 120.301 119.914 -0.156 0.000 2.346 444 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 444 V C 2.176 178.157 176.094 -0.187 0.000 1.037 444 V CA 1.249 63.444 62.300 -0.174 0.000 1.029 444 V CB -0.038 31.645 31.823 -0.233 0.000 0.663 444 V HN 0.044 nan 8.190 nan 0.000 0.454 445 V N -1.280 118.479 119.914 -0.260 0.000 2.407 445 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 445 V C 2.360 178.369 176.094 -0.141 0.000 1.041 445 V CA 1.968 64.132 62.300 -0.225 0.000 1.040 445 V CB -0.333 31.302 31.823 -0.314 0.000 0.671 445 V HN 0.598 nan 8.190 nan 0.000 0.455 446 C N -0.510 118.709 119.300 -0.136 0.000 2.538 446 C HA 0.037 4.497 4.460 -0.000 0.000 0.281 446 C C 2.648 177.595 174.990 -0.072 0.000 1.320 446 C CA 0.283 59.242 59.018 -0.099 0.000 1.714 446 C CB -0.431 27.250 27.740 -0.100 0.000 2.095 446 C HN 0.593 nan 8.230 nan 0.000 0.497 447 E N 0.520 120.676 120.200 -0.073 0.000 2.021 447 E HA -0.206 4.144 4.350 -0.000 0.000 0.189 447 E C 2.014 178.585 176.600 -0.049 0.000 0.980 447 E CA 0.703 57.070 56.400 -0.056 0.000 0.803 447 E CB -0.377 29.290 29.700 -0.056 0.000 0.766 447 E HN 0.569 nan 8.360 nan 0.000 0.449 448 Q N 1.037 120.802 119.800 -0.058 0.000 2.369 448 Q HA -0.091 4.248 4.340 -0.000 0.000 0.206 448 Q C -0.327 175.649 176.000 -0.040 0.000 0.963 448 Q CA 0.518 56.292 55.803 -0.049 0.000 0.894 448 Q CB 0.045 28.749 28.738 -0.057 0.000 0.965 448 Q HN 0.055 nan 8.270 nan 0.000 0.475 449 K N 0.303 120.676 120.400 -0.045 0.000 3.150 449 K HA -0.185 4.134 4.320 -0.000 0.000 0.267 449 K C -0.918 175.673 176.600 -0.015 0.000 1.028 449 K CA 0.247 56.518 56.287 -0.026 0.000 0.753 449 K CB -1.900 30.597 32.500 -0.005 0.000 1.288 449 K HN 0.301 nan 8.250 nan 0.000 0.473 450 L N 0.458 121.664 121.223 -0.029 0.000 2.375 450 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 450 L C 0.812 177.688 176.870 0.009 0.000 1.058 450 L CA -1.024 53.804 54.840 -0.020 0.000 0.803 450 L CB 1.113 43.154 42.059 -0.031 0.000 1.212 450 L HN 0.109 nan 8.230 nan 0.000 0.451 451 R N 0.635 121.071 120.500 -0.107 0.000 2.855 451 R HA 0.496 4.836 4.340 -0.000 0.000 0.266 451 R C -2.626 173.250 176.300 -0.707 0.000 1.034 451 R CA -2.248 53.604 56.100 -0.414 0.000 0.944 451 R CB 0.823 30.892 30.300 -0.386 0.000 1.219 451 R HN 0.260 nan 8.270 nan 0.000 0.474 452 P HA 0.023 nan 4.420 nan 0.000 0.265 452 P C -0.363 176.580 177.300 -0.595 0.000 1.193 452 P CA -0.029 62.237 63.100 -1.391 0.000 0.765 452 P CB 0.349 30.568 31.700 -2.468 0.000 0.823 453 N N 3.078 121.616 118.700 -0.271 0.000 2.492 453 N HA 0.044 4.784 4.740 -0.000 0.000 0.262 453 N C -0.583 174.996 175.510 0.116 0.000 1.202 453 N CA 0.177 53.213 53.050 -0.023 0.000 0.926 453 N CB 0.062 38.546 38.487 -0.005 0.000 1.078 453 N HN 0.151 nan 8.380 nan 0.000 0.454 454 I N 4.934 125.493 120.570 -0.019 0.000 2.291 454 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 454 I C -1.884 173.949 176.117 -0.473 0.000 1.050 454 I CA -2.189 58.961 61.300 -0.251 0.000 1.245 454 I CB 0.238 38.226 38.000 -0.020 0.000 1.405 454 I HN 0.497 nan 8.210 nan 0.000 0.478 455 P HA 0.031 nan 4.420 nan 0.000 0.266 455 P C 0.837 177.876 177.300 -0.435 0.000 1.193 455 P CA 0.204 62.892 63.100 -0.687 0.000 0.770 455 P CB 0.790 31.930 31.700 -0.932 0.000 0.836 456 N N 2.447 121.033 118.700 -0.191 0.000 2.270 456 N HA -0.152 4.588 4.740 -0.000 0.000 0.181 456 N C 1.680 177.199 175.510 0.015 0.000 1.016 456 N CA 1.030 54.042 53.050 -0.062 0.000 0.870 456 N CB -0.272 38.194 38.487 -0.035 0.000 0.979 456 N HN 0.259 nan 8.380 nan 0.000 0.431 457 R N -0.720 119.795 120.500 0.025 0.000 2.139 457 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 457 R C 0.960 177.438 176.300 0.295 0.000 1.145 457 R CA 1.581 57.767 56.100 0.143 0.000 0.976 457 R CB -0.417 29.986 30.300 0.171 0.000 0.866 457 R HN 0.335 nan 8.270 nan 0.000 0.449 458 W N 0.811 122.115 121.300 0.007 0.000 2.538 458 W HA -0.069 4.591 4.660 -0.000 0.000 0.254 458 W C 1.728 178.250 176.519 0.005 0.000 1.249 458 W CA 0.206 57.553 57.345 0.004 0.000 1.253 458 W CB -0.345 29.124 29.460 0.014 0.000 1.130 458 W HN 0.215 nan 8.180 nan 0.000 0.618 459 Q N -0.783 119.147 119.800 0.217 0.000 2.389 459 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 459 Q C 1.353 177.405 176.000 0.087 0.000 0.944 459 Q CA 0.668 56.547 55.803 0.127 0.000 0.908 459 Q CB -0.423 28.368 28.738 0.089 0.000 1.002 459 Q HN 0.121 nan 8.270 nan 0.000 0.493 460 S N 0.039 115.793 115.700 0.091 0.000 2.763 460 S HA 0.132 4.602 4.470 -0.000 0.000 0.237 460 S C 0.218 174.842 174.600 0.041 0.000 0.966 460 S CA -0.296 57.939 58.200 0.058 0.000 1.017 460 S CB -0.272 62.961 63.200 0.055 0.000 0.780 460 S HN 0.288 nan 8.310 nan 0.000 0.476 461 C N 0.567 119.890 119.300 0.039 0.000 2.947 461 C HA 0.285 4.744 4.460 -0.000 0.000 0.401 461 C C 1.196 176.185 174.990 -0.001 0.000 1.019 461 C CA -0.771 58.250 59.018 0.006 0.000 1.230 461 C CB 0.905 28.633 27.740 -0.019 0.000 1.644 461 C HN 0.637 nan 8.230 nan 0.000 0.523 462 E N 2.854 123.048 120.200 -0.009 0.000 2.153 462 E HA -0.132 4.217 4.350 -0.000 0.000 0.194 462 E C 1.883 178.464 176.600 -0.032 0.000 0.988 462 E CA 1.735 58.128 56.400 -0.011 0.000 0.811 462 E CB 0.207 29.899 29.700 -0.012 0.000 0.746 462 E HN 0.863 nan 8.360 nan 0.000 0.466 463 A N 0.938 123.723 122.820 -0.057 0.000 1.877 463 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 463 A C 2.167 179.675 177.584 -0.127 0.000 1.186 463 A CA 1.086 53.068 52.037 -0.092 0.000 0.620 463 A CB -0.629 18.303 19.000 -0.113 0.000 0.822 463 A HN 0.299 nan 8.150 nan 0.000 0.443 464 L N -1.129 120.007 121.223 -0.146 0.000 2.141 464 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 464 L C 2.861 179.700 176.870 -0.053 0.000 1.094 464 L CA 0.950 55.659 54.840 -0.219 0.000 0.763 464 L CB -0.437 41.457 42.059 -0.275 0.000 0.908 464 L HN 0.366 nan 8.230 nan 0.000 0.437 465 R N -0.486 120.021 120.500 0.011 0.000 2.066 465 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 465 R C 2.249 178.567 176.300 0.031 0.000 1.131 465 R CA 1.287 57.421 56.100 0.058 0.000 0.955 465 R CB -0.502 29.826 30.300 0.047 0.000 0.851 465 R HN 0.202 nan 8.270 nan 0.000 0.432 466 V N 1.284 121.195 119.914 -0.004 0.000 2.343 466 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 466 V C 2.515 178.604 176.094 -0.008 0.000 1.051 466 V CA 1.562 63.858 62.300 -0.008 0.000 1.036 466 V CB -0.377 31.432 31.823 -0.024 0.000 0.654 466 V HN 0.284 nan 8.190 nan 0.000 0.451 467 M N -0.159 119.415 119.600 -0.044 0.000 2.086 467 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 467 M C 2.461 178.778 176.300 0.028 0.000 1.067 467 M CA 2.286 57.561 55.300 -0.042 0.000 1.116 467 M CB -1.375 31.114 32.600 -0.185 0.000 1.348 467 M HN 0.420 nan 8.290 nan 0.000 0.407 468 A N 0.118 122.985 122.820 0.078 0.000 1.908 468 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 468 A C 2.295 179.896 177.584 0.030 0.000 1.181 468 A CA 2.172 54.321 52.037 0.186 0.000 0.627 468 A CB -0.722 18.475 19.000 0.328 0.000 0.818 468 A HN 0.532 nan 8.150 nan 0.000 0.445 469 K N -0.307 120.103 120.400 0.015 0.000 2.057 469 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 469 K C 1.825 178.373 176.600 -0.087 0.000 1.049 469 K CA 1.566 57.839 56.287 -0.025 0.000 0.931 469 K CB -0.320 32.183 32.500 0.006 0.000 0.714 469 K HN 0.492 nan 8.250 nan 0.000 0.440 470 I N 0.991 121.526 120.570 -0.059 0.000 2.226 470 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 470 I C 2.462 178.416 176.117 -0.272 0.000 1.100 470 I CA 1.328 62.579 61.300 -0.081 0.000 1.374 470 I CB -0.181 37.856 38.000 0.062 0.000 1.057 470 I HN 0.272 nan 8.210 nan 0.000 0.413 471 M N -0.254 119.130 119.600 -0.359 0.000 2.080 471 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 471 M C 2.482 177.980 176.300 -1.337 0.000 1.068 471 M CA 1.737 56.479 55.300 -0.931 0.000 1.109 471 M CB -0.514 31.585 32.600 -0.836 0.000 1.342 471 M HN 0.077 nan 8.290 nan 0.000 0.405 472 R N 1.198 121.248 120.500 -0.750 0.000 2.091 472 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 472 R C 1.371 177.275 176.300 -0.660 0.000 1.136 472 R CA 1.707 57.477 56.100 -0.549 0.000 0.959 472 R CB -0.521 29.624 30.300 -0.260 0.000 0.856 472 R HN 0.439 nan 8.270 nan 0.000 0.437 473 E N -1.247 118.662 120.200 -0.485 0.000 2.516 473 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 473 E C 0.946 177.402 176.600 -0.240 0.000 1.069 473 E CA 0.394 56.581 56.400 -0.355 0.000 0.876 473 E CB -0.008 29.681 29.700 -0.019 0.000 0.843 473 E HN 0.357 nan 8.360 nan 0.000 0.530 474 C N -0.522 118.546 119.300 -0.386 0.000 2.935 474 C HA 0.092 4.551 4.460 -0.000 0.000 0.308 474 C C 1.113 176.167 174.990 0.107 0.000 1.263 474 C CA -0.564 58.342 59.018 -0.187 0.000 1.738 474 C CB -0.263 27.254 27.740 -0.371 0.000 2.237 474 C HN 0.602 nan 8.230 nan 0.000 0.600 475 W N -0.016 121.228 121.300 -0.093 0.000 3.330 475 W HA 0.361 5.021 4.660 -0.000 0.000 0.348 475 W C 0.099 176.658 176.519 0.067 0.000 1.205 475 W CA -1.195 56.199 57.345 0.082 0.000 1.841 475 W CB -1.504 27.954 29.460 -0.004 0.000 1.084 475 W HN 0.264 nan 8.180 nan 0.000 0.665 476 Y N 1.182 121.652 120.300 0.284 0.000 2.712 476 Y HA 0.091 4.640 4.550 -0.000 0.000 0.333 476 Y C 1.845 177.816 175.900 0.118 0.000 1.225 476 Y CA 0.581 58.778 58.100 0.161 0.000 1.499 476 Y CB 0.346 38.862 38.460 0.094 0.000 1.288 476 Y HN 0.019 nan 8.280 nan 0.000 0.575 477 A N 2.866 125.832 122.820 0.243 0.000 1.978 477 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 477 A C 1.174 178.791 177.584 0.055 0.000 1.170 477 A CA 1.325 53.417 52.037 0.093 0.000 0.636 477 A CB -0.367 18.669 19.000 0.060 0.000 0.810 477 A HN 0.703 nan 8.150 nan 0.000 0.448 478 N N -0.102 118.650 118.700 0.086 0.000 2.426 478 N HA 0.290 5.030 4.740 -0.000 0.000 0.257 478 N C 1.113 176.657 175.510 0.056 0.000 1.002 478 N CA 0.550 53.619 53.050 0.032 0.000 0.942 478 N CB 1.387 39.872 38.487 -0.003 0.000 1.112 478 N HN 0.094 nan 8.380 nan 0.000 0.499 479 G N 2.805 111.617 108.800 0.021 0.000 2.450 479 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 479 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 479 G C 1.256 176.167 174.900 0.020 0.000 1.130 479 G CA 1.036 46.151 45.100 0.025 0.000 0.760 479 G HN 0.682 nan 8.290 nan 0.000 0.557 480 A N 0.576 123.393 122.820 -0.004 0.000 2.121 480 A HA 0.411 4.731 4.320 -0.000 0.000 0.218 480 A C 2.541 180.112 177.584 -0.021 0.000 1.154 480 A CA 1.843 53.873 52.037 -0.011 0.000 0.679 480 A CB -0.295 18.697 19.000 -0.013 0.000 0.795 480 A HN 0.712 nan 8.150 nan 0.000 0.458 481 A N -0.497 122.301 122.820 -0.035 0.000 2.195 481 A HA 0.215 4.535 4.320 -0.000 0.000 0.210 481 A C 1.249 178.856 177.584 0.039 0.000 1.165 481 A CA -0.271 51.685 52.037 -0.134 0.000 0.806 481 A CB -0.027 18.716 19.000 -0.428 0.000 0.847 481 A HN 0.517 nan 8.150 nan 0.000 0.482 482 R N -0.294 120.317 120.500 0.184 0.000 2.641 482 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 482 R C -0.336 176.047 176.300 0.137 0.000 1.074 482 R CA -0.382 55.870 56.100 0.253 0.000 1.133 482 R CB 0.371 30.788 30.300 0.195 0.000 1.029 482 R HN 0.311 nan 8.270 nan 0.000 0.488 483 L N 0.683 121.975 121.223 0.114 0.000 2.474 483 L HA 0.116 4.456 4.340 -0.000 0.000 0.259 483 L C 1.020 177.921 176.870 0.052 0.000 1.232 483 L CA 0.044 54.924 54.840 0.067 0.000 0.821 483 L CB 0.350 42.432 42.059 0.038 0.000 1.108 483 L HN 0.758 nan 8.230 nan 0.000 0.495 484 T N -2.344 112.240 114.554 0.050 0.000 2.943 484 T HA 0.494 4.843 4.350 -0.000 0.000 0.284 484 T C 0.827 175.559 174.700 0.053 0.000 1.015 484 T CA -0.284 61.854 62.100 0.063 0.000 1.042 484 T CB 1.725 70.632 68.868 0.067 0.000 1.055 484 T HN 0.608 nan 8.240 nan 0.000 0.500 485 A N 0.933 123.794 122.820 0.068 0.000 1.933 485 A HA 0.013 4.332 4.320 -0.000 0.000 0.218 485 A C 2.101 179.706 177.584 0.033 0.000 1.175 485 A CA 1.453 53.499 52.037 0.015 0.000 0.628 485 A CB -1.012 17.953 19.000 -0.059 0.000 0.814 485 A HN 0.800 nan 8.150 nan 0.000 0.444 486 L N -0.408 120.847 121.223 0.053 0.000 2.017 486 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 486 L C 2.418 179.318 176.870 0.051 0.000 1.073 486 L CA 2.418 57.291 54.840 0.055 0.000 0.745 486 L CB -0.618 41.479 42.059 0.063 0.000 0.894 486 L HN 0.393 nan 8.230 nan 0.000 0.432 487 R N 0.020 120.549 120.500 0.050 0.000 2.081 487 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 487 R C 2.140 178.469 176.300 0.048 0.000 1.131 487 R CA 2.018 58.145 56.100 0.046 0.000 0.960 487 R CB -0.797 29.530 30.300 0.044 0.000 0.856 487 R HN 0.523 nan 8.270 nan 0.000 0.436 488 I N 0.492 121.093 120.570 0.052 0.000 2.226 488 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 488 I C 2.472 178.642 176.117 0.087 0.000 1.100 488 I CA 1.557 62.902 61.300 0.076 0.000 1.374 488 I CB -0.385 37.662 38.000 0.078 0.000 1.057 488 I HN 0.258 nan 8.210 nan 0.000 0.413 489 K N 1.684 122.128 120.400 0.074 0.000 2.063 489 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 489 K C 2.092 178.720 176.600 0.047 0.000 1.048 489 K CA 1.614 57.939 56.287 0.064 0.000 0.928 489 K CB 0.013 32.547 32.500 0.056 0.000 0.713 489 K HN 0.222 nan 8.250 nan 0.000 0.442 490 K N -0.195 120.231 120.400 0.044 0.000 2.026 490 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 490 K C 2.175 178.792 176.600 0.027 0.000 1.048 490 K CA 2.035 58.343 56.287 0.034 0.000 0.929 490 K CB -0.238 32.282 32.500 0.034 0.000 0.713 490 K HN 0.204 nan 8.250 nan 0.000 0.439 491 T N 2.046 116.619 114.554 0.032 0.000 2.708 491 T HA -0.097 4.252 4.350 -0.000 0.000 0.266 491 T C 1.867 176.575 174.700 0.013 0.000 1.037 491 T CA 1.099 63.214 62.100 0.025 0.000 1.146 491 T CB -0.178 68.710 68.868 0.034 0.000 0.865 491 T HN 0.110 nan 8.240 nan 0.000 0.435 492 L N 0.758 121.991 121.223 0.016 0.000 2.156 492 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 492 L C 2.826 179.685 176.870 -0.019 0.000 1.095 492 L CA 0.715 55.547 54.840 -0.013 0.000 0.770 492 L CB -0.532 41.515 42.059 -0.021 0.000 0.914 492 L HN 0.231 nan 8.230 nan 0.000 0.439 493 S N -0.535 115.164 115.700 -0.002 0.000 2.356 493 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 493 S C 1.962 176.558 174.600 -0.008 0.000 1.032 493 S CA 1.036 59.234 58.200 -0.003 0.000 1.005 493 S CB -0.133 63.072 63.200 0.010 0.000 0.867 493 S HN 0.423 nan 8.310 nan 0.000 0.449 494 Q N 0.720 120.519 119.800 -0.003 0.000 2.119 494 Q HA 0.046 4.386 4.340 -0.000 0.000 0.201 494 Q C 2.249 178.241 176.000 -0.013 0.000 0.972 494 Q CA 0.730 56.531 55.803 -0.005 0.000 0.847 494 Q CB -0.859 27.880 28.738 0.001 0.000 0.903 494 Q HN 0.460 nan 8.270 nan 0.000 0.433 495 L N 0.593 121.805 121.223 -0.019 0.000 2.141 495 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 495 L C 2.303 179.151 176.870 -0.038 0.000 1.094 495 L CA 1.748 56.570 54.840 -0.030 0.000 0.763 495 L CB -0.675 41.360 42.059 -0.040 0.000 0.908 495 L HN 0.126 nan 8.230 nan 0.000 0.437 496 S N -0.943 114.735 115.700 -0.038 0.000 2.357 496 S HA -0.206 4.264 4.470 -0.000 0.000 0.221 496 S C 1.890 176.471 174.600 -0.032 0.000 1.031 496 S CA 1.295 59.470 58.200 -0.041 0.000 0.982 496 S CB -0.244 62.931 63.200 -0.040 0.000 0.853 496 S HN 0.700 nan 8.310 nan 0.000 0.458 497 Q N 0.345 120.131 119.800 -0.023 0.000 2.364 497 Q HA -0.135 4.205 4.340 -0.000 0.000 0.209 497 Q C 2.304 178.293 176.000 -0.018 0.000 0.977 497 Q CA 1.145 56.937 55.803 -0.018 0.000 0.885 497 Q CB -0.132 28.599 28.738 -0.012 0.000 0.941 497 Q HN 0.665 nan 8.270 nan 0.000 0.464 498 Q N 0.669 120.457 119.800 -0.021 0.000 1.922 498 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 498 Q C 1.881 177.867 176.000 -0.023 0.000 0.979 498 Q CA 1.128 56.919 55.803 -0.020 0.000 0.841 498 Q CB 0.051 28.777 28.738 -0.021 0.000 0.903 498 Q HN 0.214 nan 8.270 nan 0.000 0.431 499 E N -0.295 119.888 120.200 -0.030 0.000 2.070 499 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 499 E C 0.119 176.701 176.600 -0.029 0.000 1.004 499 E CA 1.253 57.634 56.400 -0.032 0.000 0.805 499 E CB -0.133 29.542 29.700 -0.042 0.000 0.744 499 E HN 0.524 nan 8.360 nan 0.000 0.451 500 G N 0.038 108.820 108.800 -0.030 0.000 3.035 500 G HA2 0.029 3.989 3.960 -0.000 0.000 0.674 500 G HA3 0.029 3.989 3.960 -0.000 0.000 0.674 500 G C -0.776 174.105 174.900 -0.031 0.000 1.159 500 G CA -0.179 44.905 45.100 -0.027 0.000 1.098 500 G HN 0.179 nan 8.290 nan 0.000 0.473 501 I N 0.615 121.165 120.570 -0.033 0.000 2.842 501 I HA 0.537 4.707 4.170 -0.000 0.000 0.296 501 I C -0.068 176.028 176.117 -0.035 0.000 1.538 501 I CA -1.407 59.872 61.300 -0.036 0.000 0.994 501 I CB 1.597 39.570 38.000 -0.046 0.000 1.372 501 I HN 0.740 nan 8.210 nan 0.000 0.478 502 K N 6.704 127.084 120.400 -0.034 0.000 2.484 502 K HA 0.242 4.561 4.320 -0.000 0.000 0.280 502 K C -0.137 176.441 176.600 -0.037 0.000 1.013 502 K CA -0.203 56.065 56.287 -0.032 0.000 1.029 502 K CB 0.149 32.630 32.500 -0.031 0.000 0.902 502 K HN 0.420 nan 8.250 nan 0.000 0.481 503 M N 0.000 119.581 119.600 -0.031 0.000 2.572 503 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 503 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 503 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 503 M HN 0.000 nan 8.290 nan 0.000 0.411