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 3ant_1_A DATA FIRST_RESID 232 DATA SEQUENCE CNPSDMSHGY VTVKPRVRLH FVELGSGPAV CLCHGFPESW YSWRYQIPAL DATA SEQUENCE AQAGYRVLAM DMKGYGESSA PPEIEEYCME VLCKEMVTFL DKLGLSQAVF DATA SEQUENCE IGHDWGGMLV WYMALFYPER VRAVASLNTP FIPANPNMSP LESIKANPVF DATA SEQUENCE DYQLYFQEPG VAEAELEQNL SRTFKSLFRA SDESVLSMHK VCEAGGLFVN DATA SEQUENCE SPEEPSLSRM VTEEEIQFYV QQFKKSGFRG PLNWYRNMER NWKWACKSLG DATA SEQUENCE RKILIPALMV TAEKDFVLVP QMSQHMEDWI PHLKRGHIED CGHWTQMDKP DATA SEQUENCE TEVNQILIKW LDSD 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 232 C HA 0.000 nan 4.460 nan 0.000 0.325 232 C C 0.000 175.036 174.990 0.077 0.000 1.270 232 C CA 0.000 59.006 59.018 -0.020 0.000 1.963 232 C CB 0.000 27.664 27.740 -0.126 0.000 2.134 233 N N 5.673 124.427 118.700 0.091 0.000 2.457 233 N HA 0.500 5.240 4.740 0.000 0.000 0.250 233 N C -1.480 174.141 175.510 0.185 0.000 0.982 233 N CA -1.996 51.120 53.050 0.111 0.000 0.941 233 N CB 1.899 40.433 38.487 0.079 0.000 1.120 233 N HN 0.448 nan 8.380 nan 0.000 0.505 234 P HA -0.177 nan 4.420 nan 0.000 0.216 234 P C 1.077 178.596 177.300 0.366 0.000 1.150 234 P CA 1.292 64.653 63.100 0.434 0.000 0.843 234 P CB 0.191 32.201 31.700 0.516 0.000 0.787 235 S N -1.790 114.042 115.700 0.220 0.000 2.515 235 S HA -0.083 4.387 4.470 0.000 0.000 0.231 235 S C 1.245 175.920 174.600 0.125 0.000 0.987 235 S CA 0.887 59.180 58.200 0.154 0.000 0.936 235 S CB -0.859 62.395 63.200 0.089 0.000 0.766 235 S HN 0.012 nan 8.310 nan 0.000 0.528 236 D N 0.915 121.383 120.400 0.114 0.000 2.340 236 D HA 0.280 4.920 4.640 0.000 0.000 0.217 236 D C 0.009 176.329 176.300 0.033 0.000 1.081 236 D CA 0.256 54.295 54.000 0.065 0.000 0.842 236 D CB 0.210 41.043 40.800 0.054 0.000 0.934 236 D HN 0.374 nan 8.370 nan 0.000 0.511 237 M N -0.318 119.299 119.600 0.028 0.000 2.598 237 M HA 0.269 4.749 4.480 0.000 0.000 0.317 237 M C 0.361 176.573 176.300 -0.146 0.000 1.201 237 M CA -0.901 54.315 55.300 -0.140 0.000 0.971 237 M CB 1.491 33.864 32.600 -0.379 0.000 1.657 237 M HN -0.331 nan 8.290 nan 0.000 0.470 238 S N 1.514 117.074 115.700 -0.233 0.000 2.489 238 S HA 0.289 4.759 4.470 0.000 0.000 0.277 238 S C -0.734 173.607 174.600 -0.431 0.000 1.230 238 S CA -0.365 57.718 58.200 -0.196 0.000 1.053 238 S CB 0.046 63.157 63.200 -0.149 0.000 0.955 238 S HN 0.522 nan 8.310 nan 0.000 0.488 239 H N 2.998 121.926 119.070 -0.236 0.000 2.476 239 H HA 0.461 5.017 4.556 0.000 0.000 0.328 239 H C 0.548 175.570 175.328 -0.510 0.000 1.073 239 H CA -0.554 55.277 56.048 -0.362 0.000 1.229 239 H CB 1.463 31.194 29.762 -0.052 0.000 1.432 239 H HN 0.764 nan 8.280 nan 0.000 0.477 240 G N 2.211 110.370 108.800 -1.067 0.000 2.432 240 G HA2 0.467 4.427 3.960 0.000 0.000 0.331 240 G HA3 0.467 4.427 3.960 0.000 0.000 0.331 240 G C -1.608 172.724 174.900 -0.947 0.000 1.170 240 G CA -0.409 44.008 45.100 -1.140 0.000 0.943 240 G HN 0.434 nan 8.290 nan 0.000 0.483 241 Y N -0.122 120.157 120.300 -0.034 0.000 2.421 241 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 241 Y C -0.302 175.742 175.900 0.240 0.000 0.996 241 Y CA -0.897 57.305 58.100 0.171 0.000 1.046 241 Y CB 2.797 41.330 38.460 0.120 0.000 1.226 241 Y HN 0.368 nan 8.280 nan 0.000 0.445 242 V N 2.377 122.552 119.914 0.436 0.000 2.525 242 V HA 0.361 4.481 4.120 0.000 0.000 0.299 242 V C -0.418 175.834 176.094 0.264 0.000 1.034 242 V CA -0.918 61.570 62.300 0.313 0.000 0.863 242 V CB 2.066 34.068 31.823 0.299 0.000 0.999 242 V HN 0.826 nan 8.190 nan 0.000 0.423 243 T N 4.049 118.708 114.554 0.176 0.000 2.739 243 T HA 0.158 4.508 4.350 0.000 0.000 0.298 243 T C 1.148 175.911 174.700 0.106 0.000 0.929 243 T CA -0.022 62.157 62.100 0.131 0.000 1.014 243 T CB 0.942 69.863 68.868 0.089 0.000 0.914 243 T HN 0.731 nan 8.240 nan 0.000 0.509 244 V N 1.153 121.134 119.914 0.112 0.000 3.235 244 V HA 0.309 4.429 4.120 0.000 0.000 0.259 244 V C 0.545 176.661 176.094 0.037 0.000 1.133 244 V CA 0.451 62.799 62.300 0.080 0.000 1.128 244 V CB -1.016 30.863 31.823 0.094 0.000 0.757 244 V HN 0.898 nan 8.190 nan 0.000 0.469 245 K N -2.735 117.685 120.400 0.033 0.000 2.660 245 K HA 0.443 4.763 4.320 0.000 0.000 0.285 245 K C -2.910 173.699 176.600 0.015 0.000 0.997 245 K CA -1.058 55.236 56.287 0.011 0.000 0.861 245 K CB 0.744 33.237 32.500 -0.012 0.000 1.469 245 K HN -0.243 nan 8.250 nan 0.000 0.395 246 P HA -0.255 nan 4.420 nan 0.000 0.221 246 P C 0.462 177.769 177.300 0.012 0.000 1.160 246 P CA 1.588 64.693 63.100 0.009 0.000 0.933 246 P CB 0.064 31.764 31.700 0.001 0.000 0.793 247 R N -1.395 119.108 120.500 0.005 0.000 2.297 247 R HA 0.143 4.483 4.340 0.000 0.000 0.197 247 R C -0.025 176.286 176.300 0.018 0.000 0.943 247 R CA 0.411 56.515 56.100 0.008 0.000 1.038 247 R CB 0.056 30.354 30.300 -0.003 0.000 0.957 247 R HN 0.171 nan 8.270 nan 0.000 0.484 248 V N 3.118 123.046 119.914 0.024 0.000 2.380 248 V HA 0.287 4.407 4.120 0.000 0.000 0.286 248 V C -0.207 175.937 176.094 0.084 0.000 1.015 248 V CA -1.013 61.310 62.300 0.039 0.000 0.834 248 V CB 1.486 33.308 31.823 -0.001 0.000 1.009 248 V HN 0.218 nan 8.190 nan 0.000 0.428 249 R N 4.999 125.573 120.500 0.124 0.000 2.589 249 R HA 0.866 5.206 4.340 0.000 0.000 0.293 249 R C -1.476 174.968 176.300 0.241 0.000 0.963 249 R CA -0.784 55.431 56.100 0.192 0.000 0.905 249 R CB 1.713 32.140 30.300 0.213 0.000 1.144 249 R HN 0.542 nan 8.270 nan 0.000 0.459 250 L N 3.265 124.663 121.223 0.292 0.000 2.307 250 L HA 0.390 4.731 4.340 0.000 0.000 0.284 250 L C 0.080 177.176 176.870 0.376 0.000 1.023 250 L CA -0.946 54.075 54.840 0.302 0.000 0.810 250 L CB 1.514 43.700 42.059 0.211 0.000 1.231 250 L HN 0.662 nan 8.230 nan 0.000 0.423 251 H N 4.297 123.483 119.070 0.194 0.000 2.467 251 H HA 0.545 5.101 4.556 0.000 0.000 0.331 251 H C -1.489 173.895 175.328 0.095 0.000 1.120 251 H CA -0.489 55.531 56.048 -0.046 0.000 1.270 251 H CB 1.677 31.370 29.762 -0.116 0.000 1.466 251 H HN 0.502 nan 8.280 nan 0.000 0.504 252 F N 1.899 121.280 119.950 -0.949 0.000 2.662 252 F HA 0.556 5.083 4.527 0.000 0.000 0.312 252 F C -2.096 173.134 175.800 -0.950 0.000 1.113 252 F CA -1.036 56.508 58.000 -0.760 0.000 0.951 252 F CB 0.581 39.429 39.000 -0.253 0.000 1.344 252 F HN 0.188 nan 8.300 nan 0.000 0.462 253 V N 1.032 120.534 119.914 -0.686 0.000 2.667 253 V HA 0.542 4.662 4.120 0.000 0.000 0.308 253 V C -0.930 174.999 176.094 -0.275 0.000 1.048 253 V CA -0.591 61.239 62.300 -0.783 0.000 0.928 253 V CB 1.719 32.825 31.823 -1.195 0.000 1.004 253 V HN 0.882 nan 8.190 nan 0.000 0.444 254 E N 2.884 122.929 120.200 -0.258 0.000 2.256 254 E HA 0.682 5.032 4.350 0.000 0.000 0.268 254 E C -2.024 174.523 176.600 -0.089 0.000 0.877 254 E CA -0.637 55.734 56.400 -0.048 0.000 0.757 254 E CB 2.137 31.890 29.700 0.089 0.000 1.183 254 E HN 0.485 nan 8.360 nan 0.000 0.418 255 L N 3.791 124.986 121.223 -0.047 0.000 2.493 255 L HA 0.765 5.105 4.340 0.000 0.000 0.265 255 L C -0.457 176.405 176.870 -0.013 0.000 0.954 255 L CA 0.631 55.448 54.840 -0.037 0.000 0.844 255 L CB 1.931 43.967 42.059 -0.038 0.000 1.302 255 L HN 0.717 nan 8.230 nan 0.000 0.405 256 G N 2.472 111.264 108.800 -0.013 0.000 2.661 256 G HA2 0.284 4.244 3.960 0.000 0.000 0.685 256 G HA3 0.284 4.244 3.960 0.000 0.000 0.685 256 G C -1.002 173.887 174.900 -0.017 0.000 1.298 256 G CA -0.337 44.758 45.100 -0.009 0.000 0.855 256 G HN 1.425 nan 8.290 nan 0.000 0.560 257 S N -0.795 114.887 115.700 -0.030 0.000 2.632 257 S HA 1.122 5.592 4.470 0.000 0.000 0.289 257 S C 0.595 175.154 174.600 -0.068 0.000 1.115 257 S CA 0.497 58.672 58.200 -0.042 0.000 0.889 257 S CB 1.858 65.032 63.200 -0.044 0.000 1.116 257 S HN 3.108 nan 8.310 nan 0.000 0.486 258 G N 0.482 109.240 108.800 -0.070 0.000 2.409 258 G HA2 0.154 4.114 3.960 0.000 0.000 0.421 258 G HA3 0.154 4.114 3.960 0.000 0.000 0.421 258 G C -3.412 171.465 174.900 -0.039 0.000 1.259 258 G CA -0.720 44.321 45.100 -0.099 0.000 1.011 258 G HN 0.807 nan 8.290 nan 0.000 0.497 259 P HA 0.478 nan 4.420 nan 0.000 0.266 259 P C 0.107 177.450 177.300 0.071 0.000 1.195 259 P CA 0.720 63.852 63.100 0.052 0.000 0.768 259 P CB 0.756 32.529 31.700 0.121 0.000 0.838 260 A N 3.002 125.818 122.820 -0.008 0.000 2.362 260 A HA 0.426 4.746 4.320 0.000 0.000 0.276 260 A C -0.308 177.202 177.584 -0.123 0.000 1.153 260 A CA -0.245 51.752 52.037 -0.065 0.000 0.813 260 A CB 0.006 18.941 19.000 -0.108 0.000 1.081 260 A HN 0.374 nan 8.150 nan 0.000 0.507 261 V N 2.920 122.746 119.914 -0.146 0.000 2.378 261 V HA 0.288 4.408 4.120 0.000 0.000 0.288 261 V C -0.138 175.770 176.094 -0.309 0.000 1.016 261 V CA -0.684 61.477 62.300 -0.233 0.000 0.840 261 V CB 1.155 32.849 31.823 -0.215 0.000 0.994 261 V HN 1.010 nan 8.190 nan 0.000 0.431 262 C N 7.503 126.527 119.300 -0.460 0.000 2.295 262 C HA 0.689 5.149 4.460 0.000 0.000 0.331 262 C C -0.188 174.544 174.990 -0.430 0.000 1.280 262 C CA -0.548 58.176 59.018 -0.489 0.000 1.746 262 C CB -0.693 26.564 27.740 -0.804 0.000 2.328 262 C HN 0.837 nan 8.230 nan 0.000 0.521 263 L N 6.068 127.021 121.223 -0.450 0.000 2.296 263 L HA 0.513 4.853 4.340 0.000 0.000 0.286 263 L C -0.517 176.155 176.870 -0.330 0.000 1.023 263 L CA -0.322 54.078 54.840 -0.732 0.000 0.812 263 L CB 1.258 42.460 42.059 -1.429 0.000 1.223 263 L HN 0.636 nan 8.230 nan 0.000 0.421 264 C N 1.939 121.237 119.300 -0.003 0.000 2.321 264 C HA 0.407 4.867 4.460 0.000 0.000 0.323 264 C C 0.273 175.585 174.990 0.537 0.000 1.191 264 C CA -1.029 58.145 59.018 0.260 0.000 1.455 264 C CB -0.375 27.484 27.740 0.199 0.000 2.083 264 C HN 0.844 nan 8.230 nan 0.000 0.442 265 H N 0.766 120.210 119.070 0.624 0.000 2.639 265 H HA 0.682 5.238 4.556 0.000 0.000 0.373 265 H C 0.601 176.034 175.328 0.175 0.000 1.372 265 H CA 0.370 56.656 56.048 0.397 0.000 1.448 265 H CB 0.461 30.351 29.762 0.212 0.000 1.544 265 H HN 0.589 nan 8.280 nan 0.000 0.615 266 G N -0.700 108.324 108.800 0.373 0.000 2.890 266 G HA2 0.342 4.302 3.960 0.000 0.000 0.189 266 G HA3 0.342 4.302 3.960 0.000 0.000 0.189 266 G C -1.394 173.790 174.900 0.472 0.000 1.342 266 G CA -0.902 44.382 45.100 0.307 0.000 1.026 266 G HN 0.623 nan 8.290 nan 0.000 0.579 267 F N 1.742 121.996 119.950 0.508 0.000 2.420 267 F HA 0.632 5.159 4.527 0.000 0.000 0.342 267 F C -2.053 174.242 175.800 0.823 0.000 1.113 267 F CA -2.624 55.788 58.000 0.686 0.000 1.059 267 F CB 2.513 41.991 39.000 0.797 0.000 1.128 267 F HN 0.084 nan 8.300 nan 0.000 0.475 268 P HA 0.318 nan 4.420 nan 0.000 0.231 268 P C -1.286 176.366 177.300 0.587 0.000 1.772 268 P CA -0.109 63.023 63.100 0.053 0.000 1.167 268 P CB 1.073 32.448 31.700 -0.542 0.000 1.691 269 E N 0.714 121.212 120.200 0.497 0.000 3.371 269 E HA 0.702 5.052 4.350 0.000 0.000 0.263 269 E C -0.424 176.110 176.600 -0.110 0.000 0.652 269 E CA -0.890 55.718 56.400 0.346 0.000 1.779 269 E CB 0.596 30.433 29.700 0.229 0.000 1.956 269 E HN 0.292 nan 8.360 nan 0.000 0.401 270 S N -1.234 114.036 115.700 -0.715 0.000 2.633 270 S HA 0.020 4.490 4.470 0.000 0.000 0.271 270 S C -0.620 173.794 174.600 -0.310 0.000 1.112 270 S CA -0.530 57.333 58.200 -0.561 0.000 0.828 270 S CB -0.112 62.988 63.200 -0.167 0.000 1.086 270 S HN 0.793 nan 8.310 nan 0.000 0.461 271 W N 1.979 123.348 121.300 0.116 0.000 2.331 271 W HA -0.191 4.469 4.660 0.000 0.000 0.291 271 W C 1.127 177.801 176.519 0.259 0.000 1.214 271 W CA 1.567 59.107 57.345 0.326 0.000 1.228 271 W CB -1.033 28.587 29.460 0.267 0.000 1.135 271 W HN 0.831 nan 8.180 nan 0.000 0.537 272 Y N 3.021 122.695 120.300 -1.043 0.000 2.333 272 Y HA -0.189 4.362 4.550 0.000 0.000 0.290 272 Y C 2.671 178.211 175.900 -0.600 0.000 1.144 272 Y CA 2.218 59.508 58.100 -1.351 0.000 1.228 272 Y CB -0.667 36.734 38.460 -1.766 0.000 0.985 272 Y HN -0.109 nan 8.280 nan 0.000 0.542 273 S N -1.063 114.446 115.700 -0.318 0.000 2.465 273 S HA -0.220 4.250 4.470 0.000 0.000 0.241 273 S C 0.861 175.182 174.600 -0.465 0.000 1.000 273 S CA 1.310 59.296 58.200 -0.356 0.000 0.964 273 S CB -0.589 62.410 63.200 -0.335 0.000 0.763 273 S HN 0.666 nan 8.310 nan 0.000 0.512 274 W N 2.395 123.630 121.300 -0.108 0.000 3.388 274 W HA 0.216 4.876 4.660 0.000 0.000 0.324 274 W C 1.847 178.297 176.519 -0.116 0.000 1.250 274 W CA -0.867 56.453 57.345 -0.041 0.000 1.809 274 W CB -0.127 29.377 29.460 0.073 0.000 1.083 274 W HN 0.255 nan 8.180 nan 0.000 0.685 275 R N -0.496 119.868 120.500 -0.227 0.000 2.139 275 R HA -0.243 4.097 4.340 0.000 0.000 0.243 275 R C 0.896 176.996 176.300 -0.333 0.000 1.145 275 R CA 1.574 57.422 56.100 -0.420 0.000 0.976 275 R CB -1.173 28.524 30.300 -1.004 0.000 0.866 275 R HN 0.254 nan 8.270 nan 0.000 0.449 276 Y N 0.827 121.078 120.300 -0.081 0.000 2.448 276 Y HA 0.067 4.617 4.550 0.000 0.000 0.289 276 Y C 2.239 178.158 175.900 0.032 0.000 1.114 276 Y CA 0.664 58.741 58.100 -0.037 0.000 1.235 276 Y CB 0.126 38.547 38.460 -0.064 0.000 1.045 276 Y HN 0.061 nan 8.280 nan 0.000 0.554 277 Q N -0.135 119.807 119.800 0.236 0.000 2.250 277 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 277 Q C 2.091 178.174 176.000 0.138 0.000 0.941 277 Q CA 0.863 56.792 55.803 0.210 0.000 0.872 277 Q CB -0.225 28.704 28.738 0.319 0.000 0.965 277 Q HN 0.466 nan 8.270 nan 0.000 0.480 278 I N 1.629 122.280 120.570 0.136 0.000 2.099 278 I HA -0.250 3.920 4.170 0.000 0.000 0.239 278 I C -0.740 175.414 176.117 0.061 0.000 1.066 278 I CA 1.414 62.766 61.300 0.087 0.000 1.324 278 I CB -1.295 36.770 38.000 0.109 0.000 1.037 278 I HN 0.202 nan 8.210 nan 0.000 0.401 279 P HA -0.115 nan 4.420 nan 0.000 0.219 279 P C 1.356 178.692 177.300 0.059 0.000 1.150 279 P CA 1.871 64.999 63.100 0.046 0.000 0.814 279 P CB 0.000 31.723 31.700 0.038 0.000 0.787 280 A N 0.237 123.103 122.820 0.077 0.000 1.898 280 A HA -0.082 4.238 4.320 0.000 0.000 0.216 280 A C 2.399 180.040 177.584 0.095 0.000 1.181 280 A CA 1.175 53.262 52.037 0.082 0.000 0.620 280 A CB -1.487 17.567 19.000 0.091 0.000 0.819 280 A HN 0.105 nan 8.150 nan 0.000 0.442 281 L N -0.868 120.413 121.223 0.097 0.000 2.109 281 L HA -0.128 4.212 4.340 0.000 0.000 0.207 281 L C 3.089 180.065 176.870 0.177 0.000 1.086 281 L CA 0.907 55.826 54.840 0.132 0.000 0.760 281 L CB -0.679 41.412 42.059 0.053 0.000 0.910 281 L HN 0.429 nan 8.230 nan 0.000 0.437 282 A N -0.100 122.781 122.820 0.101 0.000 1.883 282 A HA -0.298 4.022 4.320 0.000 0.000 0.217 282 A C 2.230 179.842 177.584 0.046 0.000 1.186 282 A CA 1.962 54.039 52.037 0.067 0.000 0.624 282 A CB -0.567 18.453 19.000 0.033 0.000 0.822 282 A HN 0.365 nan 8.150 nan 0.000 0.444 283 Q N -0.249 119.580 119.800 0.048 0.000 2.170 283 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 283 Q C 1.780 177.797 176.000 0.028 0.000 0.976 283 Q CA 1.627 57.448 55.803 0.030 0.000 0.858 283 Q CB -0.598 28.160 28.738 0.034 0.000 0.907 283 Q HN 0.583 nan 8.270 nan 0.000 0.433 284 A N -0.911 121.955 122.820 0.077 0.000 2.239 284 A HA 0.369 4.689 4.320 0.000 0.000 0.209 284 A C 1.190 178.728 177.584 -0.076 0.000 1.171 284 A CA 0.746 52.836 52.037 0.088 0.000 0.768 284 A CB -0.789 18.354 19.000 0.239 0.000 0.790 284 A HN 0.583 nan 8.150 nan 0.000 0.478 285 G N -2.055 106.665 108.800 -0.134 0.000 2.203 285 G HA2 -0.227 3.733 3.960 0.000 0.000 0.231 285 G HA3 -0.227 3.733 3.960 0.000 0.000 0.231 285 G C -0.341 174.197 174.900 -0.603 0.000 1.058 285 G CA 0.138 45.042 45.100 -0.326 0.000 0.781 285 G HN 0.460 nan 8.290 nan 0.000 0.496 286 Y N -1.301 118.978 120.300 -0.036 0.000 2.562 286 Y HA 0.704 5.254 4.550 0.000 0.000 0.343 286 Y C 0.663 176.532 175.900 -0.052 0.000 1.025 286 Y CA -1.256 56.814 58.100 -0.050 0.000 1.082 286 Y CB 1.426 39.854 38.460 -0.054 0.000 1.264 286 Y HN 0.164 nan 8.280 nan 0.000 0.478 287 R N 1.979 122.540 120.500 0.102 0.000 2.215 287 R HA 0.566 4.906 4.340 0.000 0.000 0.337 287 R C -1.959 174.341 176.300 -0.000 0.000 1.010 287 R CA -0.329 55.785 56.100 0.025 0.000 0.871 287 R CB 0.268 30.564 30.300 -0.007 0.000 1.134 287 R HN 0.557 nan 8.270 nan 0.000 0.477 288 V N 6.948 126.857 119.914 -0.009 0.000 2.407 288 V HA 0.289 4.410 4.120 0.000 0.000 0.278 288 V C 0.143 176.204 176.094 -0.055 0.000 1.037 288 V CA -0.614 61.654 62.300 -0.053 0.000 0.900 288 V CB 1.396 33.194 31.823 -0.041 0.000 0.983 288 V HN 0.656 nan 8.190 nan 0.000 0.459 289 L N 4.974 126.135 121.223 -0.103 0.000 2.294 289 L HA 0.728 5.068 4.340 0.000 0.000 0.283 289 L C 0.281 177.088 176.870 -0.105 0.000 1.015 289 L CA -0.427 54.374 54.840 -0.064 0.000 0.831 289 L CB 1.422 43.374 42.059 -0.178 0.000 1.217 289 L HN 0.704 nan 8.230 nan 0.000 0.420 290 A N 5.731 128.537 122.820 -0.024 0.000 2.256 290 A HA 0.723 5.043 4.320 0.000 0.000 0.317 290 A C 0.043 177.704 177.584 0.128 0.000 1.318 290 A CA -0.643 51.401 52.037 0.012 0.000 0.894 290 A CB 0.669 19.758 19.000 0.149 0.000 1.165 290 A HN 0.582 nan 8.150 nan 0.000 0.525 291 M N 1.616 121.298 119.600 0.137 0.000 2.250 291 M HA 0.224 4.705 4.480 0.000 0.000 0.344 291 M C -0.622 175.932 176.300 0.425 0.000 1.150 291 M CA -0.230 55.166 55.300 0.159 0.000 1.147 291 M CB 0.393 33.003 32.600 0.017 0.000 1.498 291 M HN 0.502 nan 8.290 nan 0.000 0.461 292 D N 3.070 123.720 120.400 0.417 0.000 2.316 292 D HA 0.296 4.936 4.640 0.000 0.000 0.245 292 D C 0.195 176.768 176.300 0.454 0.000 1.171 292 D CA -0.139 54.205 54.000 0.573 0.000 0.856 292 D CB 0.849 42.009 40.800 0.601 0.000 1.090 292 D HN 0.300 nan 8.370 nan 0.000 0.476 293 M N 0.967 120.846 119.600 0.465 0.000 2.207 293 M HA 0.062 4.542 4.480 0.000 0.000 0.311 293 M C 0.818 177.490 176.300 0.620 0.000 1.127 293 M CA -0.032 55.496 55.300 0.381 0.000 1.181 293 M CB -0.059 32.607 32.600 0.111 0.000 1.409 293 M HN 0.150 nan 8.290 nan 0.000 0.461 294 K N 0.387 121.142 120.400 0.591 0.000 2.472 294 K HA 0.157 4.477 4.320 0.000 0.000 0.280 294 K C 0.838 177.895 176.600 0.761 0.000 1.028 294 K CA 1.160 57.742 56.287 0.493 0.000 1.045 294 K CB -0.095 32.522 32.500 0.194 0.000 0.902 294 K HN 0.888 nan 8.250 nan 0.000 0.478 295 G N 3.020 112.128 108.800 0.513 0.000 2.176 295 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 295 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 295 G C -0.788 174.076 174.900 -0.059 0.000 0.986 295 G CA -0.144 45.145 45.100 0.314 0.000 0.643 295 G HN 0.586 nan 8.290 nan 0.000 0.522 296 Y N 0.084 120.487 120.300 0.172 0.000 2.446 296 Y HA 0.522 5.072 4.550 0.000 0.000 0.345 296 Y C 1.362 177.255 175.900 -0.011 0.000 0.984 296 Y CA 0.350 58.443 58.100 -0.012 0.000 1.058 296 Y CB 1.776 40.330 38.460 0.157 0.000 1.220 296 Y HN 0.950 nan 8.280 nan 0.000 0.455 297 G N 2.118 110.887 108.800 -0.050 0.000 2.651 297 G HA2 -0.373 3.587 3.960 0.000 0.000 0.315 297 G HA3 -0.373 3.587 3.960 0.000 0.000 0.315 297 G C 0.823 175.737 174.900 0.022 0.000 1.258 297 G CA 0.907 45.987 45.100 -0.033 0.000 1.002 297 G HN 0.747 nan 8.290 nan 0.000 0.551 298 E N 0.959 121.198 120.200 0.064 0.000 2.502 298 E HA 0.241 4.591 4.350 0.000 0.000 0.194 298 E C 1.086 177.801 176.600 0.192 0.000 1.062 298 E CA 0.333 56.760 56.400 0.045 0.000 0.867 298 E CB 0.146 29.749 29.700 -0.162 0.000 0.888 298 E HN 0.259 nan 8.360 nan 0.000 0.510 299 S N 0.948 116.800 115.700 0.254 0.000 2.603 299 S HA 0.144 4.614 4.470 0.000 0.000 0.268 299 S C 0.298 175.015 174.600 0.196 0.000 1.317 299 S CA -0.522 57.842 58.200 0.273 0.000 1.012 299 S CB 1.261 64.652 63.200 0.318 0.000 0.926 299 S HN 0.039 nan 8.310 nan 0.000 0.539 300 S N 1.411 117.216 115.700 0.174 0.000 2.568 300 S HA 0.354 4.824 4.470 0.000 0.000 0.282 300 S C 0.221 174.908 174.600 0.144 0.000 1.338 300 S CA -0.396 57.879 58.200 0.125 0.000 1.045 300 S CB 0.585 63.840 63.200 0.092 0.000 0.873 300 S HN 0.827 nan 8.310 nan 0.000 0.516 301 A N 3.510 126.408 122.820 0.129 0.000 3.317 301 A HA 0.467 4.787 4.320 0.000 0.000 0.307 301 A C -2.486 175.208 177.584 0.185 0.000 1.003 301 A CA -1.363 50.789 52.037 0.190 0.000 0.882 301 A CB -0.023 19.044 19.000 0.112 0.000 1.136 301 A HN 0.570 nan 8.150 nan 0.000 0.488 302 P HA 0.136 nan 4.420 nan 0.000 0.267 302 P C -2.080 175.345 177.300 0.208 0.000 1.200 302 P CA -0.683 62.494 63.100 0.128 0.000 0.772 302 P CB 0.803 32.528 31.700 0.041 0.000 0.855 303 P HA -0.004 nan 4.420 nan 0.000 0.231 303 P C 0.013 177.383 177.300 0.117 0.000 1.168 303 P CA 0.811 63.973 63.100 0.103 0.000 0.779 303 P CB 0.342 32.076 31.700 0.057 0.000 0.844 304 E N -0.100 120.174 120.200 0.123 0.000 2.376 304 E HA 0.085 4.435 4.350 0.000 0.000 0.266 304 E C 1.382 178.079 176.600 0.162 0.000 1.009 304 E CA 0.033 56.489 56.400 0.095 0.000 0.902 304 E CB 0.215 29.941 29.700 0.042 0.000 0.972 304 E HN 0.096 nan 8.360 nan 0.000 0.439 305 I N 2.181 122.810 120.570 0.098 0.000 2.286 305 I HA -0.275 3.895 4.170 0.000 0.000 0.248 305 I C 1.360 177.539 176.117 0.103 0.000 1.115 305 I CA 1.145 62.503 61.300 0.096 0.000 1.392 305 I CB -0.040 37.979 38.000 0.033 0.000 1.065 305 I HN 0.533 nan 8.210 nan 0.000 0.418 306 E N 0.585 120.804 120.200 0.031 0.000 2.401 306 E HA -0.170 4.180 4.350 0.000 0.000 0.199 306 E C 1.696 178.232 176.600 -0.106 0.000 1.023 306 E CA 0.525 56.901 56.400 -0.039 0.000 0.859 306 E CB -0.071 29.598 29.700 -0.052 0.000 0.780 306 E HN 0.322 nan 8.360 nan 0.000 0.523 307 E N -0.578 119.561 120.200 -0.102 0.000 2.511 307 E HA -0.076 4.274 4.350 0.000 0.000 0.196 307 E C 0.084 176.285 176.600 -0.665 0.000 1.066 307 E CA 0.551 56.735 56.400 -0.360 0.000 0.871 307 E CB 0.207 29.654 29.700 -0.420 0.000 0.863 307 E HN 0.485 nan 8.360 nan 0.000 0.520 308 Y N -0.541 119.573 120.300 -0.311 0.000 2.706 308 Y HA 0.119 4.669 4.550 0.000 0.000 0.255 308 Y C 0.739 176.303 175.900 -0.559 0.000 1.163 308 Y CA -0.971 56.807 58.100 -0.537 0.000 1.174 308 Y CB -0.188 37.941 38.460 -0.552 0.000 1.200 308 Y HN -0.010 nan 8.280 nan 0.000 0.544 309 C N -0.809 118.302 119.300 -0.315 0.000 2.534 309 C HA 0.273 4.733 4.460 0.000 0.000 0.385 309 C C 1.979 176.726 174.990 -0.406 0.000 1.264 309 C CA -0.798 58.040 59.018 -0.300 0.000 2.342 309 C CB 0.587 28.178 27.740 -0.248 0.000 2.564 309 C HN 0.465 nan 8.230 nan 0.000 0.603 310 M N 1.035 120.440 119.600 -0.325 0.000 2.149 310 M HA -0.129 4.351 4.480 0.000 0.000 0.261 310 M C 2.187 178.040 176.300 -0.745 0.000 1.064 310 M CA 2.028 57.143 55.300 -0.308 0.000 1.102 310 M CB -1.527 31.070 32.600 -0.005 0.000 1.369 310 M HN 1.061 nan 8.290 nan 0.000 0.408 311 E N -0.074 119.327 120.200 -1.332 0.000 2.049 311 E HA -0.174 4.176 4.350 0.000 0.000 0.198 311 E C 1.896 178.000 176.600 -0.828 0.000 1.007 311 E CA 1.740 57.048 56.400 -1.820 0.000 0.809 311 E CB 0.109 28.709 29.700 -1.833 0.000 0.749 311 E HN 0.273 nan 8.360 nan 0.000 0.450 312 V N 0.963 120.525 119.914 -0.587 0.000 2.667 312 V HA -0.194 3.926 4.120 0.000 0.000 0.252 312 V C 2.287 178.179 176.094 -0.337 0.000 1.065 312 V CA 1.169 63.232 62.300 -0.395 0.000 1.083 312 V CB -0.293 31.322 31.823 -0.348 0.000 0.692 312 V HN 0.322 nan 8.190 nan 0.000 0.468 313 L N -1.214 119.787 121.223 -0.370 0.000 2.072 313 L HA -0.148 4.192 4.340 0.000 0.000 0.205 313 L C 2.598 179.375 176.870 -0.156 0.000 1.079 313 L CA 1.239 55.909 54.840 -0.283 0.000 0.752 313 L CB -0.681 41.156 42.059 -0.370 0.000 0.906 313 L HN 0.347 nan 8.230 nan 0.000 0.436 314 C N 0.127 119.343 119.300 -0.139 0.000 2.429 314 C HA -0.136 4.324 4.460 0.000 0.000 0.277 314 C C 2.782 177.683 174.990 -0.149 0.000 1.262 314 C CA 0.676 59.679 59.018 -0.025 0.000 1.733 314 C CB -0.659 27.220 27.740 0.232 0.000 2.010 314 C HN 0.423 nan 8.230 nan 0.000 0.483 315 K N 0.647 120.949 120.400 -0.162 0.000 2.147 315 K HA -0.165 4.155 4.320 0.000 0.000 0.205 315 K C 1.848 178.358 176.600 -0.149 0.000 1.049 315 K CA 1.350 57.526 56.287 -0.184 0.000 0.936 315 K CB -0.210 32.220 32.500 -0.117 0.000 0.722 315 K HN 0.616 nan 8.250 nan 0.000 0.446 316 E N 0.141 120.270 120.200 -0.117 0.000 2.072 316 E HA -0.111 4.239 4.350 0.000 0.000 0.191 316 E C 2.011 178.615 176.600 0.008 0.000 0.985 316 E CA 0.831 57.199 56.400 -0.052 0.000 0.801 316 E CB 0.068 29.730 29.700 -0.065 0.000 0.750 316 E HN 0.164 nan 8.360 nan 0.000 0.452 317 M N 0.385 119.973 119.600 -0.020 0.000 2.108 317 M HA -0.136 4.344 4.480 0.000 0.000 0.261 317 M C 2.381 178.741 176.300 0.100 0.000 1.066 317 M CA 1.118 56.450 55.300 0.054 0.000 1.107 317 M CB -0.793 31.827 32.600 0.032 0.000 1.356 317 M HN 0.044 nan 8.290 nan 0.000 0.406 318 V N 0.010 119.867 119.914 -0.096 0.000 2.295 318 V HA -0.252 3.868 4.120 0.000 0.000 0.246 318 V C 2.368 178.449 176.094 -0.022 0.000 1.049 318 V CA 2.153 64.371 62.300 -0.137 0.000 1.024 318 V CB -1.211 30.343 31.823 -0.448 0.000 0.648 318 V HN 0.463 nan 8.190 nan 0.000 0.447 319 T N 0.169 114.716 114.554 -0.012 0.000 2.759 319 T HA -0.221 4.129 4.350 0.000 0.000 0.269 319 T C 1.661 176.401 174.700 0.067 0.000 1.042 319 T CA 1.961 64.073 62.100 0.021 0.000 1.140 319 T CB -0.448 68.431 68.868 0.018 0.000 0.864 319 T HN 0.457 nan 8.240 nan 0.000 0.455 320 F N 1.913 121.845 119.950 -0.031 0.000 2.065 320 F HA -0.125 4.402 4.527 0.000 0.000 0.298 320 F C 1.939 177.706 175.800 -0.055 0.000 1.112 320 F CA 1.314 59.294 58.000 -0.033 0.000 1.212 320 F CB -0.503 38.479 39.000 -0.030 0.000 0.975 320 F HN 0.049 nan 8.300 nan 0.000 0.476 321 L N -0.151 121.108 121.223 0.061 0.000 2.083 321 L HA -0.237 4.103 4.340 0.000 0.000 0.209 321 L C 2.206 179.012 176.870 -0.107 0.000 1.083 321 L CA 1.447 56.255 54.840 -0.053 0.000 0.752 321 L CB -0.924 41.194 42.059 0.099 0.000 0.899 321 L HN 0.133 nan 8.230 nan 0.000 0.433 322 D N 0.431 120.796 120.400 -0.058 0.000 2.097 322 D HA -0.166 4.474 4.640 0.000 0.000 0.195 322 D C 2.186 178.438 176.300 -0.080 0.000 0.989 322 D CA 1.285 55.255 54.000 -0.050 0.000 0.827 322 D CB -0.058 40.728 40.800 -0.023 0.000 0.966 322 D HN 0.273 nan 8.370 nan 0.000 0.456 323 K N -0.005 120.331 120.400 -0.107 0.000 2.288 323 K HA 0.019 4.339 4.320 0.000 0.000 0.201 323 K C 2.000 178.508 176.600 -0.153 0.000 1.048 323 K CA 0.251 56.475 56.287 -0.105 0.000 0.956 323 K CB 0.084 32.539 32.500 -0.075 0.000 0.746 323 K HN 0.154 nan 8.250 nan 0.000 0.461 324 L N -0.011 121.055 121.223 -0.262 0.000 2.554 324 L HA 0.060 4.400 4.340 0.000 0.000 0.226 324 L C 0.842 177.617 176.870 -0.158 0.000 1.137 324 L CA 0.266 54.951 54.840 -0.258 0.000 0.863 324 L CB 0.056 41.842 42.059 -0.454 0.000 0.985 324 L HN 0.374 nan 8.230 nan 0.000 0.451 325 G N 0.843 109.570 108.800 -0.123 0.000 2.225 325 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 325 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 325 G C -0.100 174.758 174.900 -0.070 0.000 1.060 325 G CA -0.161 44.894 45.100 -0.076 0.000 0.833 325 G HN 0.226 nan 8.290 nan 0.000 0.498 326 L N 1.010 122.182 121.223 -0.084 0.000 2.280 326 L HA 0.424 4.764 4.340 0.000 0.000 0.287 326 L C 1.796 178.656 176.870 -0.016 0.000 1.023 326 L CA -0.193 54.612 54.840 -0.059 0.000 0.819 326 L CB 1.602 43.608 42.059 -0.089 0.000 1.212 326 L HN 0.298 nan 8.230 nan 0.000 0.420 327 S N 1.805 117.505 115.700 0.000 0.000 2.402 327 S HA -0.011 4.459 4.470 0.000 0.000 0.229 327 S C 0.624 175.259 174.600 0.057 0.000 1.021 327 S CA 0.498 58.714 58.200 0.027 0.000 0.974 327 S CB 0.049 63.263 63.200 0.024 0.000 0.800 327 S HN 0.727 nan 8.310 nan 0.000 0.484 328 Q N -0.656 119.175 119.800 0.052 0.000 2.511 328 Q HA 0.779 5.119 4.340 0.000 0.000 0.289 328 Q C -1.660 174.373 176.000 0.055 0.000 1.021 328 Q CA -0.728 55.130 55.803 0.091 0.000 0.785 328 Q CB 2.475 31.261 28.738 0.080 0.000 1.472 328 Q HN 0.386 nan 8.270 nan 0.000 0.411 329 A N 0.574 123.446 122.820 0.087 0.000 2.594 329 A HA 0.662 4.982 4.320 0.000 0.000 0.295 329 A C -1.175 176.383 177.584 -0.044 0.000 1.071 329 A CA -0.521 51.458 52.037 -0.097 0.000 0.685 329 A CB 1.421 20.181 19.000 -0.400 0.000 1.285 329 A HN 0.341 nan 8.150 nan 0.000 0.405 330 V N 1.154 120.996 119.914 -0.119 0.000 2.614 330 V HA 0.355 4.475 4.120 0.000 0.000 0.291 330 V C -0.738 175.239 176.094 -0.195 0.000 1.049 330 V CA 0.450 62.728 62.300 -0.035 0.000 1.038 330 V CB 0.255 32.038 31.823 -0.066 0.000 0.980 330 V HN 0.606 nan 8.190 nan 0.000 0.481 331 F N 4.808 124.765 119.950 0.011 0.000 2.467 331 F HA 0.638 5.165 4.527 0.000 0.000 0.336 331 F C 0.126 175.878 175.800 -0.079 0.000 1.123 331 F CA -0.453 57.523 58.000 -0.040 0.000 0.964 331 F CB 1.460 40.449 39.000 -0.019 0.000 1.136 331 F HN 0.231 nan 8.300 nan 0.000 0.447 332 I N 3.016 123.578 120.570 -0.014 0.000 2.447 332 I HA 0.632 4.802 4.170 0.000 0.000 0.287 332 I C 0.079 176.182 176.117 -0.022 0.000 1.023 332 I CA -0.541 60.710 61.300 -0.082 0.000 1.083 332 I CB 1.809 39.703 38.000 -0.177 0.000 1.245 332 I HN 0.675 nan 8.210 nan 0.000 0.434 333 G N 4.078 112.927 108.800 0.082 0.000 2.533 333 G HA2 0.493 4.453 3.960 0.000 0.000 0.304 333 G HA3 0.493 4.453 3.960 0.000 0.000 0.304 333 G C -1.889 173.223 174.900 0.352 0.000 1.263 333 G CA -0.346 44.908 45.100 0.256 0.000 0.964 333 G HN 0.671 nan 8.290 nan 0.000 0.479 334 H N 0.542 119.791 119.070 0.298 0.000 2.679 334 H HA 0.450 5.006 4.556 0.000 0.000 0.360 334 H C 0.206 175.608 175.328 0.123 0.000 1.105 334 H CA 0.439 56.564 56.048 0.130 0.000 1.196 334 H CB 2.418 32.168 29.762 -0.020 0.000 1.636 334 H HN 0.788 nan 8.280 nan 0.000 0.531 335 D N 2.425 122.545 120.400 -0.467 0.000 3.639 335 D HA -0.332 4.308 4.640 0.000 0.000 0.162 335 D C 0.837 177.106 176.300 -0.052 0.000 1.054 335 D CA 2.318 56.127 54.000 -0.319 0.000 1.085 335 D CB -1.164 39.427 40.800 -0.348 0.000 0.547 335 D HN 0.680 nan 8.370 nan 0.000 0.595 336 W N 0.152 121.474 121.300 0.036 0.000 2.325 336 W HA -0.038 4.622 4.660 0.000 0.000 0.299 336 W C 2.524 179.144 176.519 0.168 0.000 1.215 336 W CA 1.304 58.710 57.345 0.101 0.000 1.244 336 W CB -0.695 28.739 29.460 -0.043 0.000 1.140 336 W HN 0.437 nan 8.180 nan 0.000 0.523 337 G N -0.298 108.675 108.800 0.288 0.000 2.422 337 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 337 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 337 G C 1.694 176.733 174.900 0.232 0.000 1.140 337 G CA 1.016 46.276 45.100 0.267 0.000 0.775 337 G HN 0.408 nan 8.290 nan 0.000 0.545 338 G N 1.311 110.208 108.800 0.162 0.000 2.421 338 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 338 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 338 G C 1.836 176.785 174.900 0.081 0.000 1.171 338 G CA 1.397 46.528 45.100 0.051 0.000 0.775 338 G HN 0.571 nan 8.290 nan 0.000 0.543 339 M N -0.103 119.645 119.600 0.247 0.000 2.254 339 M HA 0.186 4.666 4.480 0.000 0.000 0.265 339 M C 2.192 178.735 176.300 0.405 0.000 1.066 339 M CA 1.132 56.632 55.300 0.333 0.000 1.123 339 M CB -0.163 32.616 32.600 0.298 0.000 1.388 339 M HN 0.125 nan 8.290 nan 0.000 0.425 340 L N 1.424 122.936 121.223 0.482 0.000 2.017 340 L HA -0.095 4.245 4.340 0.000 0.000 0.208 340 L C 2.541 179.592 176.870 0.302 0.000 1.073 340 L CA 2.377 57.510 54.840 0.487 0.000 0.745 340 L CB -1.087 41.262 42.059 0.484 0.000 0.894 340 L HN 0.506 nan 8.230 nan 0.000 0.432 341 V N -3.320 116.673 119.914 0.131 0.000 2.490 341 V HA -0.259 3.861 4.120 0.000 0.000 0.250 341 V C 2.262 178.334 176.094 -0.038 0.000 1.061 341 V CA 1.461 63.742 62.300 -0.032 0.000 1.064 341 V CB -1.397 30.382 31.823 -0.073 0.000 0.670 341 V HN 0.491 nan 8.190 nan 0.000 0.461 342 W N -0.464 120.860 121.300 0.039 0.000 2.355 342 W HA -0.074 4.586 4.660 0.000 0.000 0.309 342 W C 2.568 179.066 176.519 -0.035 0.000 1.206 342 W CA 1.338 58.634 57.345 -0.082 0.000 1.284 342 W CB -0.527 28.851 29.460 -0.136 0.000 1.145 342 W HN 0.222 nan 8.180 nan 0.000 0.502 343 Y N -0.699 119.857 120.300 0.427 0.000 2.293 343 Y HA -0.303 4.247 4.550 0.000 0.000 0.291 343 Y C 2.633 178.772 175.900 0.398 0.000 1.137 343 Y CA 0.426 58.777 58.100 0.419 0.000 1.202 343 Y CB -0.405 38.378 38.460 0.538 0.000 0.990 343 Y HN -0.141 nan 8.280 nan 0.000 0.537 344 M N -0.329 119.517 119.600 0.410 0.000 2.080 344 M HA -0.219 4.262 4.480 0.000 0.000 0.260 344 M C 2.542 178.963 176.300 0.202 0.000 1.068 344 M CA 1.640 57.088 55.300 0.247 0.000 1.109 344 M CB -1.451 31.020 32.600 -0.214 0.000 1.342 344 M HN 0.325 nan 8.290 nan 0.000 0.405 345 A N -0.011 122.891 122.820 0.136 0.000 1.933 345 A HA -0.134 4.186 4.320 0.000 0.000 0.218 345 A C 2.343 179.963 177.584 0.060 0.000 1.175 345 A CA 1.325 53.428 52.037 0.110 0.000 0.628 345 A CB -0.825 18.258 19.000 0.138 0.000 0.814 345 A HN 0.461 nan 8.150 nan 0.000 0.444 346 L N -2.601 118.648 121.223 0.044 0.000 2.044 346 L HA -0.055 4.285 4.340 0.000 0.000 0.205 346 L C 2.212 178.904 176.870 -0.297 0.000 1.075 346 L CA 1.290 56.035 54.840 -0.159 0.000 0.747 346 L CB -0.272 41.660 42.059 -0.212 0.000 0.903 346 L HN 0.441 nan 8.230 nan 0.000 0.435 347 F N -2.411 117.463 119.950 -0.126 0.000 2.714 347 F HA 0.033 4.560 4.527 0.000 0.000 0.294 347 F C 0.364 175.786 175.800 -0.629 0.000 1.120 347 F CA 0.135 57.902 58.000 -0.388 0.000 1.398 347 F CB 0.392 39.131 39.000 -0.436 0.000 1.120 347 F HN -0.055 nan 8.300 nan 0.000 0.589 348 Y N -0.307 120.117 120.300 0.206 0.000 2.555 348 Y HA 0.263 4.813 4.550 0.000 0.000 0.317 348 Y C -1.800 174.148 175.900 0.080 0.000 0.928 348 Y CA -2.145 56.034 58.100 0.131 0.000 1.116 348 Y CB -0.298 38.233 38.460 0.120 0.000 1.169 348 Y HN -0.151 nan 8.280 nan 0.000 0.627 349 P HA -0.263 nan 4.420 nan 0.000 0.217 349 P C 1.288 178.662 177.300 0.123 0.000 1.148 349 P CA 1.826 64.991 63.100 0.107 0.000 0.828 349 P CB 0.420 32.151 31.700 0.052 0.000 0.783 350 E N 0.455 120.733 120.200 0.131 0.000 2.204 350 E HA -0.173 4.177 4.350 0.000 0.000 0.194 350 E C 1.495 178.177 176.600 0.137 0.000 0.989 350 E CA 1.003 57.474 56.400 0.119 0.000 0.824 350 E CB -0.565 29.200 29.700 0.108 0.000 0.756 350 E HN 0.169 nan 8.360 nan 0.000 0.477 351 R N 0.783 121.390 120.500 0.178 0.000 2.317 351 R HA 0.245 4.585 4.340 0.000 0.000 0.208 351 R C 0.134 176.582 176.300 0.247 0.000 0.914 351 R CA 0.016 56.227 56.100 0.185 0.000 1.060 351 R CB 0.350 30.751 30.300 0.168 0.000 1.015 351 R HN 0.025 nan 8.270 nan 0.000 0.498 352 V N 1.766 121.811 119.914 0.219 0.000 2.350 352 V HA 0.246 4.366 4.120 0.000 0.000 0.285 352 V C 1.113 177.332 176.094 0.208 0.000 1.014 352 V CA -0.716 61.750 62.300 0.277 0.000 0.831 352 V CB 1.915 33.852 31.823 0.191 0.000 1.000 352 V HN -0.032 nan 8.190 nan 0.000 0.433 353 R N 4.157 124.774 120.500 0.194 0.000 2.090 353 R HA 0.307 4.647 4.340 0.000 0.000 0.228 353 R C 0.507 176.877 176.300 0.118 0.000 1.110 353 R CA 1.570 57.739 56.100 0.115 0.000 0.973 353 R CB 0.110 30.447 30.300 0.063 0.000 0.869 353 R HN 0.879 nan 8.270 nan 0.000 0.440 354 A N -1.449 121.476 122.820 0.175 0.000 2.608 354 A HA 0.576 4.896 4.320 0.000 0.000 0.292 354 A C -1.797 175.997 177.584 0.351 0.000 1.066 354 A CA -0.355 51.828 52.037 0.243 0.000 0.676 354 A CB 1.526 20.572 19.000 0.077 0.000 1.277 354 A HN 0.054 nan 8.150 nan 0.000 0.413 355 V N 0.410 120.564 119.914 0.399 0.000 2.686 355 V HA 0.865 4.985 4.120 0.000 0.000 0.306 355 V C -0.456 175.566 176.094 -0.121 0.000 1.065 355 V CA 0.328 62.710 62.300 0.137 0.000 0.894 355 V CB 1.521 33.335 31.823 -0.016 0.000 1.004 355 V HN 2.269 nan 8.190 nan 0.000 0.424 356 A N 4.373 127.003 122.820 -0.317 0.000 2.393 356 A HA 0.884 5.204 4.320 0.000 0.000 0.306 356 A C -0.703 176.604 177.584 -0.462 0.000 1.050 356 A CA -0.349 51.350 52.037 -0.563 0.000 0.724 356 A CB 2.132 20.703 19.000 -0.714 0.000 1.248 356 A HN 1.159 nan 8.150 nan 0.000 0.424 357 S N 1.854 117.299 115.700 -0.425 0.000 2.502 357 S HA 0.695 5.165 4.470 0.000 0.000 0.304 357 S C -0.964 173.615 174.600 -0.035 0.000 1.097 357 S CA -0.551 57.505 58.200 -0.240 0.000 1.045 357 S CB 0.442 63.477 63.200 -0.276 0.000 1.019 357 S HN 0.606 nan 8.310 nan 0.000 0.481 358 L N 5.128 126.388 121.223 0.063 0.000 2.265 358 L HA 0.507 4.847 4.340 0.000 0.000 0.289 358 L C 0.564 177.517 176.870 0.138 0.000 1.033 358 L CA -0.565 54.333 54.840 0.097 0.000 0.814 358 L CB 0.653 42.785 42.059 0.122 0.000 1.203 358 L HN 0.903 nan 8.230 nan 0.000 0.423 359 N N -0.121 118.628 118.700 0.082 0.000 2.366 359 N HA -0.186 4.555 4.740 0.000 0.000 0.211 359 N C 0.204 175.767 175.510 0.088 0.000 1.174 359 N CA 2.110 55.196 53.050 0.060 0.000 2.731 359 N CB -1.134 37.371 38.487 0.029 0.000 0.831 359 N HN 0.654 nan 8.380 nan 0.000 0.452 360 T N 3.645 118.269 114.554 0.117 0.000 2.737 360 T HA 0.391 4.741 4.350 0.000 0.000 0.296 360 T C -2.430 172.478 174.700 0.348 0.000 0.922 360 T CA -0.773 61.432 62.100 0.175 0.000 1.079 360 T CB 1.607 70.574 68.868 0.165 0.000 0.892 360 T HN 0.143 nan 8.240 nan 0.000 0.514 361 P HA 0.310 nan 4.420 nan 0.000 0.278 361 P C -0.804 176.452 177.300 -0.073 0.000 1.258 361 P CA -0.855 62.318 63.100 0.122 0.000 0.811 361 P CB 0.669 32.379 31.700 0.017 0.000 1.063 362 F N 2.747 122.298 119.950 -0.665 0.000 2.350 362 F HA 0.399 4.926 4.527 0.000 0.000 0.365 362 F C -0.665 174.836 175.800 -0.499 0.000 1.122 362 F CA -0.875 56.549 58.000 -0.961 0.000 1.139 362 F CB -0.073 37.925 39.000 -1.669 0.000 1.220 362 F HN 0.035 nan 8.300 nan 0.000 0.499 363 I N 8.125 128.158 120.570 -0.895 0.000 2.354 363 I HA 0.272 4.442 4.170 0.000 0.000 0.286 363 I C -2.133 173.423 176.117 -0.935 0.000 1.007 363 I CA -1.887 58.942 61.300 -0.785 0.000 1.167 363 I CB 1.089 38.888 38.000 -0.335 0.000 1.320 363 I HN 0.426 nan 8.210 nan 0.000 0.458 364 P HA 0.057 nan 4.420 nan 0.000 0.266 364 P C -0.046 177.026 177.300 -0.381 0.000 1.193 364 P CA -0.134 62.442 63.100 -0.873 0.000 0.770 364 P CB 0.617 31.615 31.700 -1.170 0.000 0.836 365 A N 2.816 125.539 122.820 -0.162 0.000 2.520 365 A HA 0.024 4.344 4.320 0.000 0.000 0.245 365 A C 0.647 178.276 177.584 0.074 0.000 1.072 365 A CA -0.062 52.012 52.037 0.062 0.000 0.761 365 A CB -0.478 18.599 19.000 0.127 0.000 1.004 365 A HN 0.595 nan 8.150 nan 0.000 0.499 366 N N 3.571 122.385 118.700 0.190 0.000 2.415 366 N HA 0.196 4.936 4.740 0.000 0.000 0.246 366 N C -2.058 173.693 175.510 0.402 0.000 1.078 366 N CA -1.631 51.531 53.050 0.187 0.000 0.942 366 N CB 1.203 39.748 38.487 0.096 0.000 1.140 366 N HN 0.237 nan 8.380 nan 0.000 0.501 367 P HA 0.033 nan 4.420 nan 0.000 0.230 367 P C 0.436 177.934 177.300 0.330 0.000 1.158 367 P CA 0.672 63.910 63.100 0.229 0.000 0.769 367 P CB 0.509 32.247 31.700 0.063 0.000 0.807 368 N N -0.213 118.650 118.700 0.272 0.000 2.322 368 N HA 0.072 4.812 4.740 0.000 0.000 0.186 368 N C 1.048 176.668 175.510 0.184 0.000 1.037 368 N CA 0.642 53.812 53.050 0.200 0.000 0.869 368 N CB -0.435 38.115 38.487 0.106 0.000 1.036 368 N HN 0.261 nan 8.380 nan 0.000 0.439 369 M N 0.876 120.523 119.600 0.079 0.000 2.233 369 M HA 0.431 4.912 4.480 0.000 0.000 0.355 369 M C 0.401 176.421 176.300 -0.466 0.000 1.191 369 M CA -0.711 54.525 55.300 -0.106 0.000 1.101 369 M CB 1.585 34.127 32.600 -0.096 0.000 1.592 369 M HN -0.063 nan 8.290 nan 0.000 0.461 370 S N 2.074 117.367 115.700 -0.679 0.000 2.608 370 S HA 0.396 4.866 4.470 0.000 0.000 0.261 370 S C -2.087 172.042 174.600 -0.785 0.000 1.314 370 S CA -0.969 56.494 58.200 -1.230 0.000 0.992 370 S CB 0.291 63.066 63.200 -0.709 0.000 0.935 370 S HN 0.655 nan 8.310 nan 0.000 0.564 371 P HA 0.007 nan 4.420 nan 0.000 0.220 371 P C 1.477 178.640 177.300 -0.229 0.000 1.148 371 P CA 0.306 63.194 63.100 -0.352 0.000 0.803 371 P CB -0.025 31.554 31.700 -0.201 0.000 0.782 372 L N 0.006 121.100 121.223 -0.215 0.000 2.131 372 L HA -0.135 4.205 4.340 0.000 0.000 0.210 372 L C 2.268 179.063 176.870 -0.125 0.000 1.092 372 L CA 1.842 56.600 54.840 -0.135 0.000 0.759 372 L CB -0.966 41.031 42.059 -0.104 0.000 0.903 372 L HN -0.049 nan 8.230 nan 0.000 0.435 373 E N -1.541 118.560 120.200 -0.165 0.000 2.107 373 E HA -0.150 4.200 4.350 0.000 0.000 0.191 373 E C 2.094 178.641 176.600 -0.088 0.000 0.982 373 E CA 1.005 57.332 56.400 -0.122 0.000 0.809 373 E CB 0.104 29.719 29.700 -0.141 0.000 0.756 373 E HN 0.477 nan 8.360 nan 0.000 0.459 374 S N 0.506 116.144 115.700 -0.103 0.000 2.382 374 S HA -0.115 4.355 4.470 0.000 0.000 0.228 374 S C 1.894 176.517 174.600 0.038 0.000 1.027 374 S CA 0.807 58.986 58.200 -0.034 0.000 0.991 374 S CB -0.132 63.044 63.200 -0.041 0.000 0.823 374 S HN 0.288 nan 8.310 nan 0.000 0.469 375 I N 1.291 121.863 120.570 0.003 0.000 2.202 375 I HA -0.139 4.031 4.170 0.000 0.000 0.242 375 I C 1.800 177.929 176.117 0.021 0.000 1.091 375 I CA 1.145 62.472 61.300 0.046 0.000 1.368 375 I CB -0.240 37.730 38.000 -0.051 0.000 1.058 375 I HN 0.151 nan 8.210 nan 0.000 0.410 376 K N 0.948 121.337 120.400 -0.017 0.000 2.569 376 K HA 0.102 4.422 4.320 0.000 0.000 0.193 376 K C 1.249 177.836 176.600 -0.022 0.000 1.026 376 K CA 0.513 56.786 56.287 -0.023 0.000 1.093 376 K CB 0.136 32.617 32.500 -0.030 0.000 0.849 376 K HN 0.311 nan 8.250 nan 0.000 0.509 377 A N 0.562 123.373 122.820 -0.014 0.000 2.358 377 A HA 0.109 4.429 4.320 0.000 0.000 0.223 377 A C 0.101 177.667 177.584 -0.031 0.000 1.218 377 A CA -0.106 51.919 52.037 -0.019 0.000 0.942 377 A CB 0.241 19.231 19.000 -0.016 0.000 1.005 377 A HN 0.206 nan 8.150 nan 0.000 0.514 378 N N 0.206 118.890 118.700 -0.027 0.000 2.504 378 N HA 0.368 5.108 4.740 0.000 0.000 0.280 378 N C -2.076 173.352 175.510 -0.137 0.000 1.052 378 N CA -1.632 51.355 53.050 -0.105 0.000 0.887 378 N CB 2.321 40.716 38.487 -0.153 0.000 1.323 378 N HN -0.131 nan 8.380 nan 0.000 0.509 379 P HA -0.132 nan 4.420 nan 0.000 0.218 379 P C 1.117 178.249 177.300 -0.280 0.000 1.149 379 P CA 0.756 63.742 63.100 -0.189 0.000 0.817 379 P CB 0.427 32.017 31.700 -0.184 0.000 0.785 380 V N -1.338 118.350 119.914 -0.377 0.000 3.380 380 V HA -0.038 4.082 4.120 0.000 0.000 0.268 380 V C 1.197 177.256 176.094 -0.058 0.000 1.168 380 V CA 0.862 62.963 62.300 -0.331 0.000 1.156 380 V CB -1.354 30.255 31.823 -0.356 0.000 0.785 380 V HN -0.142 nan 8.190 nan 0.000 0.487 381 F N 0.069 119.934 119.950 -0.142 0.000 2.645 381 F HA 0.231 4.759 4.527 0.000 0.000 0.300 381 F C 1.667 177.205 175.800 -0.436 0.000 1.115 381 F CA -0.110 57.711 58.000 -0.299 0.000 1.355 381 F CB -0.536 38.324 39.000 -0.234 0.000 1.026 381 F HN 0.293 nan 8.300 nan 0.000 0.536 382 D N 0.016 120.357 120.400 -0.098 0.000 2.117 382 D HA -0.259 4.381 4.640 0.000 0.000 0.197 382 D C 2.306 178.480 176.300 -0.210 0.000 0.987 382 D CA 1.615 55.541 54.000 -0.123 0.000 0.829 382 D CB -0.240 40.522 40.800 -0.063 0.000 0.961 382 D HN 0.444 nan 8.370 nan 0.000 0.460 383 Y N 0.253 120.428 120.300 -0.209 0.000 2.298 383 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 383 Y C 2.015 177.529 175.900 -0.645 0.000 1.164 383 Y CA 1.263 59.103 58.100 -0.432 0.000 1.229 383 Y CB -1.047 37.083 38.460 -0.549 0.000 0.977 383 Y HN 0.057 nan 8.280 nan 0.000 0.538 384 Q N 0.627 119.750 119.800 -1.129 0.000 2.170 384 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 384 Q C 2.206 178.044 176.000 -0.270 0.000 0.976 384 Q CA 1.767 57.155 55.803 -0.692 0.000 0.858 384 Q CB -0.194 28.202 28.738 -0.570 0.000 0.907 384 Q HN 0.613 nan 8.270 nan 0.000 0.433 385 L N -0.961 120.139 121.223 -0.204 0.000 2.179 385 L HA -0.135 4.205 4.340 0.000 0.000 0.208 385 L C 2.243 179.113 176.870 0.001 0.000 1.096 385 L CA 0.712 55.511 54.840 -0.068 0.000 0.779 385 L CB -0.410 41.619 42.059 -0.049 0.000 0.922 385 L HN 0.209 nan 8.230 nan 0.000 0.443 386 Y N 0.038 120.252 120.300 -0.144 0.000 2.352 386 Y HA -0.187 4.363 4.550 0.000 0.000 0.292 386 Y C 2.055 178.016 175.900 0.103 0.000 1.136 386 Y CA 1.109 59.174 58.100 -0.058 0.000 1.227 386 Y CB -0.067 38.326 38.460 -0.113 0.000 0.991 386 Y HN 0.015 nan 8.280 nan 0.000 0.545 387 F N 0.324 120.166 119.950 -0.180 0.000 2.748 387 F HA -0.061 4.466 4.527 0.000 0.000 0.299 387 F C 2.023 177.710 175.800 -0.188 0.000 1.154 387 F CA 0.313 58.147 58.000 -0.277 0.000 1.446 387 F CB -0.614 38.143 39.000 -0.405 0.000 1.112 387 F HN 0.195 nan 8.300 nan 0.000 0.584 388 Q N 0.349 120.174 119.800 0.041 0.000 2.096 388 Q HA -0.125 4.215 4.340 0.000 0.000 0.197 388 Q C 0.714 176.709 176.000 -0.009 0.000 0.964 388 Q CA 0.545 56.366 55.803 0.029 0.000 0.838 388 Q CB -0.428 28.325 28.738 0.023 0.000 0.906 388 Q HN 0.392 nan 8.270 nan 0.000 0.444 389 E N 2.550 122.723 120.200 -0.046 0.000 2.166 389 E HA 0.105 4.455 4.350 0.000 0.000 0.279 389 E C -2.384 174.178 176.600 -0.064 0.000 1.095 389 E CA -2.049 54.321 56.400 -0.049 0.000 0.888 389 E CB 0.799 30.467 29.700 -0.054 0.000 1.041 389 E HN -0.089 nan 8.360 nan 0.000 0.414 390 P HA 0.087 nan 4.420 nan 0.000 0.262 390 P C 0.464 177.741 177.300 -0.038 0.000 1.199 390 P CA 0.838 63.916 63.100 -0.037 0.000 0.763 390 P CB 0.981 32.670 31.700 -0.018 0.000 0.790 391 G N 1.439 110.212 108.800 -0.045 0.000 2.284 391 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 391 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 391 G C 0.931 175.799 174.900 -0.054 0.000 1.009 391 G CA 0.172 45.252 45.100 -0.033 0.000 0.625 391 G HN 0.370 nan 8.290 nan 0.000 0.501 392 V N 1.559 121.412 119.914 -0.102 0.000 2.255 392 V HA 0.187 4.307 4.120 0.000 0.000 0.243 392 V C 3.234 179.213 176.094 -0.193 0.000 1.038 392 V CA 3.065 65.280 62.300 -0.142 0.000 1.008 392 V CB -1.055 30.646 31.823 -0.203 0.000 0.645 392 V HN 0.911 nan 8.190 nan 0.000 0.449 393 A N -0.335 122.285 122.820 -0.333 0.000 1.930 393 A HA -0.212 4.108 4.320 0.000 0.000 0.217 393 A C 2.057 179.558 177.584 -0.139 0.000 1.175 393 A CA 1.819 53.704 52.037 -0.254 0.000 0.627 393 A CB -0.518 18.317 19.000 -0.275 0.000 0.815 393 A HN 0.581 nan 8.150 nan 0.000 0.443 394 E N 0.176 120.315 120.200 -0.103 0.000 2.065 394 E HA -0.186 4.164 4.350 0.000 0.000 0.201 394 E C 2.242 178.829 176.600 -0.022 0.000 1.016 394 E CA 1.806 58.192 56.400 -0.023 0.000 0.818 394 E CB -0.443 29.271 29.700 0.022 0.000 0.749 394 E HN 0.599 nan 8.360 nan 0.000 0.453 395 A N 0.541 123.354 122.820 -0.011 0.000 1.969 395 A HA -0.233 4.087 4.320 0.000 0.000 0.218 395 A C 2.136 179.729 177.584 0.015 0.000 1.169 395 A CA 1.658 53.702 52.037 0.010 0.000 0.635 395 A CB -0.420 18.590 19.000 0.016 0.000 0.810 395 A HN 0.289 nan 8.150 nan 0.000 0.445 396 E N -0.224 119.992 120.200 0.027 0.000 2.072 396 E HA -0.095 4.255 4.350 0.000 0.000 0.190 396 E C 1.892 178.518 176.600 0.042 0.000 0.982 396 E CA 0.813 57.261 56.400 0.079 0.000 0.803 396 E CB -0.136 29.662 29.700 0.163 0.000 0.755 396 E HN 0.621 nan 8.360 nan 0.000 0.453 397 L N 0.545 121.699 121.223 -0.115 0.000 2.109 397 L HA -0.107 4.233 4.340 0.000 0.000 0.207 397 L C 1.996 178.651 176.870 -0.358 0.000 1.086 397 L CA 1.117 55.718 54.840 -0.398 0.000 0.760 397 L CB -0.095 41.322 42.059 -1.070 0.000 0.910 397 L HN 0.081 nan 8.230 nan 0.000 0.437 398 E N -0.886 119.233 120.200 -0.135 0.000 2.478 398 E HA -0.130 4.221 4.350 0.000 0.000 0.194 398 E C 1.885 178.497 176.600 0.020 0.000 1.045 398 E CA -0.158 56.267 56.400 0.042 0.000 0.868 398 E CB 0.157 29.939 29.700 0.137 0.000 0.885 398 E HN 0.329 nan 8.360 nan 0.000 0.505 399 Q N 1.172 120.963 119.800 -0.015 0.000 2.002 399 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 399 Q C 0.497 176.481 176.000 -0.027 0.000 0.988 399 Q CA 1.166 56.963 55.803 -0.011 0.000 0.843 399 Q CB 0.129 28.863 28.738 -0.007 0.000 0.908 399 Q HN 0.117 nan 8.270 nan 0.000 0.420 400 N N 0.024 118.681 118.700 -0.072 0.000 2.573 400 N HA 0.142 4.882 4.740 0.000 0.000 0.262 400 N C 0.579 176.023 175.510 -0.110 0.000 1.029 400 N CA -0.026 52.975 53.050 -0.081 0.000 0.882 400 N CB 0.921 39.343 38.487 -0.108 0.000 1.204 400 N HN 0.131 nan 8.380 nan 0.000 0.519 401 L N 1.279 122.490 121.223 -0.019 0.000 2.093 401 L HA -0.098 4.242 4.340 0.000 0.000 0.208 401 L C 2.247 179.159 176.870 0.070 0.000 1.085 401 L CA 0.883 55.752 54.840 0.048 0.000 0.755 401 L CB -0.262 41.929 42.059 0.219 0.000 0.904 401 L HN 0.465 nan 8.230 nan 0.000 0.435 402 S N -0.245 115.481 115.700 0.045 0.000 2.370 402 S HA -0.246 4.224 4.470 0.000 0.000 0.226 402 S C 2.194 176.752 174.600 -0.070 0.000 1.033 402 S CA 1.520 59.740 58.200 0.033 0.000 1.011 402 S CB -0.144 63.061 63.200 0.008 0.000 0.852 402 S HN 0.321 nan 8.310 nan 0.000 0.457 403 R N -0.145 120.255 120.500 -0.167 0.000 2.081 403 R HA -0.074 4.266 4.340 0.000 0.000 0.235 403 R C 2.234 178.248 176.300 -0.476 0.000 1.131 403 R CA 1.881 57.806 56.100 -0.293 0.000 0.960 403 R CB -0.757 29.344 30.300 -0.332 0.000 0.856 403 R HN 0.378 nan 8.270 nan 0.000 0.436 404 T N 0.585 114.807 114.554 -0.553 0.000 2.652 404 T HA -0.159 4.191 4.350 0.000 0.000 0.267 404 T C 1.400 175.683 174.700 -0.696 0.000 1.039 404 T CA 1.886 63.554 62.100 -0.719 0.000 1.153 404 T CB -0.314 68.093 68.868 -0.768 0.000 0.863 404 T HN 0.174 nan 8.240 nan 0.000 0.428 405 F N 1.264 120.935 119.950 -0.465 0.000 2.206 405 F HA 0.118 4.645 4.527 0.000 0.000 0.298 405 F C 2.363 177.826 175.800 -0.560 0.000 1.090 405 F CA 0.726 58.280 58.000 -0.743 0.000 1.323 405 F CB -0.351 38.248 39.000 -0.669 0.000 1.028 405 F HN 0.042 nan 8.300 nan 0.000 0.492 406 K N -0.216 120.087 120.400 -0.161 0.000 2.211 406 K HA -0.088 4.232 4.320 0.000 0.000 0.203 406 K C 2.110 178.642 176.600 -0.113 0.000 1.050 406 K CA 1.438 57.665 56.287 -0.100 0.000 0.945 406 K CB -0.252 32.206 32.500 -0.071 0.000 0.732 406 K HN 0.128 nan 8.250 nan 0.000 0.451 407 S N 1.047 116.637 115.700 -0.184 0.000 2.395 407 S HA 0.019 4.489 4.470 0.000 0.000 0.225 407 S C 1.873 176.480 174.600 0.012 0.000 1.027 407 S CA 0.715 58.864 58.200 -0.085 0.000 0.965 407 S CB -0.019 63.091 63.200 -0.150 0.000 0.812 407 S HN 0.155 nan 8.310 nan 0.000 0.482 408 L N -0.091 121.065 121.223 -0.113 0.000 2.049 408 L HA 0.123 4.463 4.340 0.000 0.000 0.203 408 L C 0.231 177.077 176.870 -0.039 0.000 1.074 408 L CA 0.622 55.440 54.840 -0.037 0.000 0.749 408 L CB -0.355 41.536 42.059 -0.280 0.000 0.907 408 L HN 0.227 nan 8.230 nan 0.000 0.439 409 F N 2.604 122.288 119.950 -0.442 0.000 2.679 409 F HA 0.213 4.740 4.527 0.000 0.000 0.351 409 F C 0.547 176.189 175.800 -0.263 0.000 1.279 409 F CA -0.175 57.404 58.000 -0.702 0.000 1.227 409 F CB -1.287 37.337 39.000 -0.628 0.000 1.623 409 F HN 0.038 nan 8.300 nan 0.000 0.666 410 R N 0.382 120.966 120.500 0.140 0.000 2.795 410 R HA 0.790 5.130 4.340 0.000 0.000 0.275 410 R C -0.313 176.153 176.300 0.277 0.000 0.981 410 R CA -1.283 54.928 56.100 0.186 0.000 0.917 410 R CB 1.683 32.084 30.300 0.169 0.000 1.202 410 R HN 0.347 nan 8.270 nan 0.000 0.469 411 A N 0.749 123.674 122.820 0.176 0.000 2.448 411 A HA 0.106 4.426 4.320 0.000 0.000 0.239 411 A C 1.189 178.864 177.584 0.151 0.000 1.080 411 A CA 0.107 52.232 52.037 0.146 0.000 0.779 411 A CB 0.205 19.256 19.000 0.085 0.000 1.026 411 A HN 0.910 nan 8.150 nan 0.000 0.499 412 S N 0.554 116.312 115.700 0.097 0.000 2.399 412 S HA -0.179 4.291 4.470 0.000 0.000 0.231 412 S C 1.099 175.821 174.600 0.202 0.000 1.022 412 S CA 1.414 59.682 58.200 0.113 0.000 0.983 412 S CB -0.471 62.671 63.200 -0.097 0.000 0.803 412 S HN 0.852 nan 8.310 nan 0.000 0.480 413 D N 1.447 121.932 120.400 0.142 0.000 2.347 413 D HA -0.075 4.565 4.640 0.000 0.000 0.215 413 D C 1.121 177.483 176.300 0.104 0.000 0.976 413 D CA 0.576 54.651 54.000 0.124 0.000 0.884 413 D CB -0.300 40.553 40.800 0.090 0.000 0.915 413 D HN 0.598 nan 8.370 nan 0.000 0.526 414 E N 0.563 120.828 120.200 0.108 0.000 2.474 414 E HA 0.033 4.383 4.350 0.000 0.000 0.195 414 E C 0.391 177.056 176.600 0.109 0.000 1.039 414 E CA -0.254 56.203 56.400 0.093 0.000 0.881 414 E CB 0.508 30.259 29.700 0.084 0.000 0.970 414 E HN 0.015 nan 8.360 nan 0.000 0.486 415 S N 1.072 116.858 115.700 0.143 0.000 2.563 415 S HA -0.003 4.467 4.470 0.000 0.000 0.294 415 S C 0.815 175.485 174.600 0.117 0.000 1.279 415 S CA -0.239 58.057 58.200 0.159 0.000 1.069 415 S CB 0.724 64.049 63.200 0.209 0.000 0.828 415 S HN 0.193 nan 8.310 nan 0.000 0.497 416 V N 3.898 123.879 119.914 0.112 0.000 3.085 416 V HA 0.504 4.624 4.120 0.000 0.000 0.345 416 V C -0.304 175.845 176.094 0.091 0.000 1.397 416 V CA -0.278 62.073 62.300 0.085 0.000 1.165 416 V CB -0.784 31.080 31.823 0.067 0.000 1.153 416 V HN 0.652 nan 8.190 nan 0.000 0.495 417 L N 0.457 121.739 121.223 0.098 0.000 2.381 417 L HA 0.702 5.042 4.340 0.000 0.000 0.268 417 L C -0.228 176.672 176.870 0.050 0.000 0.997 417 L CA -0.436 54.447 54.840 0.071 0.000 0.818 417 L CB 2.370 44.473 42.059 0.073 0.000 1.310 417 L HN 0.062 nan 8.230 nan 0.000 0.416 418 S N 2.956 118.669 115.700 0.021 0.000 2.433 418 S HA 0.391 4.861 4.470 0.000 0.000 0.310 418 S C 0.666 175.288 174.600 0.035 0.000 1.097 418 S CA -0.713 57.513 58.200 0.043 0.000 1.103 418 S CB 1.539 64.750 63.200 0.017 0.000 0.992 418 S HN 0.509 nan 8.310 nan 0.000 0.469 419 M N 2.264 121.908 119.600 0.073 0.000 2.561 419 M HA 0.091 4.571 4.480 0.000 0.000 0.238 419 M C 1.297 177.618 176.300 0.034 0.000 1.131 419 M CA 0.608 55.930 55.300 0.037 0.000 1.046 419 M CB -1.027 31.593 32.600 0.033 0.000 1.532 419 M HN 0.717 nan 8.290 nan 0.000 0.497 420 H N 0.483 119.536 119.070 -0.028 0.000 2.268 420 H HA 0.009 4.565 4.556 0.000 0.000 0.304 420 H C 0.599 175.899 175.328 -0.047 0.000 1.064 420 H CA 1.190 57.215 56.048 -0.038 0.000 1.316 420 H CB 0.418 30.149 29.762 -0.051 0.000 1.386 420 H HN 0.049 nan 8.280 nan 0.000 0.496 421 K N 1.304 121.746 120.400 0.071 0.000 2.562 421 K HA 0.218 4.538 4.320 0.000 0.000 0.206 421 K C 0.055 176.613 176.600 -0.071 0.000 1.033 421 K CA -0.136 56.148 56.287 -0.004 0.000 1.029 421 K CB 0.608 33.108 32.500 -0.000 0.000 1.393 421 K HN -0.110 nan 8.250 nan 0.000 0.539 422 V N 0.963 120.807 119.914 -0.117 0.000 2.672 422 V HA -0.115 4.005 4.120 0.000 0.000 0.242 422 V C 1.901 177.824 176.094 -0.285 0.000 1.059 422 V CA 0.667 62.813 62.300 -0.257 0.000 1.081 422 V CB -0.158 31.469 31.823 -0.327 0.000 0.752 422 V HN 0.721 nan 8.190 nan 0.000 0.472 423 C N 0.279 119.494 119.300 -0.141 0.000 2.436 423 C HA -0.151 4.309 4.460 0.000 0.000 0.277 423 C C 2.823 177.795 174.990 -0.030 0.000 1.241 423 C CA 1.505 60.501 59.018 -0.037 0.000 1.721 423 C CB -0.611 27.137 27.740 0.014 0.000 2.043 423 C HN 0.606 nan 8.230 nan 0.000 0.472 424 E N 0.123 120.301 120.200 -0.037 0.000 2.028 424 E HA -0.050 4.301 4.350 0.000 0.000 0.190 424 E C 1.302 177.880 176.600 -0.036 0.000 0.984 424 E CA 0.938 57.323 56.400 -0.025 0.000 0.800 424 E CB -0.176 29.512 29.700 -0.020 0.000 0.758 424 E HN 0.540 nan 8.360 nan 0.000 0.448 425 A N 1.245 124.030 122.820 -0.058 0.000 3.037 425 A HA 0.417 4.737 4.320 0.000 0.000 0.272 425 A C 0.912 178.444 177.584 -0.086 0.000 1.723 425 A CA 0.549 52.550 52.037 -0.061 0.000 1.413 425 A CB -1.118 17.847 19.000 -0.059 0.000 1.112 425 A HN 0.351 nan 8.150 nan 0.000 0.606 426 G N 1.060 109.823 108.800 -0.061 0.000 2.602 426 G HA2 -0.034 3.926 3.960 0.000 0.000 0.310 426 G HA3 -0.034 3.926 3.960 0.000 0.000 0.310 426 G C 0.881 175.699 174.900 -0.137 0.000 1.183 426 G CA 0.436 45.503 45.100 -0.054 0.000 0.979 426 G HN 1.774 nan 8.290 nan 0.000 0.545 427 G N -2.517 106.167 108.800 -0.193 0.000 3.217 427 G HA2 0.638 4.598 3.960 0.000 0.000 0.213 427 G HA3 0.638 4.598 3.960 0.000 0.000 0.213 427 G C 0.734 175.329 174.900 -0.509 0.000 1.294 427 G CA 0.426 45.253 45.100 -0.455 0.000 0.987 427 G HN 1.248 nan 8.290 nan 0.000 0.584 428 L N -1.118 119.760 121.223 -0.576 0.000 2.313 428 L HA 0.393 4.733 4.340 0.000 0.000 0.214 428 L C 1.594 178.136 176.870 -0.547 0.000 1.119 428 L CA 1.429 55.898 54.840 -0.619 0.000 0.809 428 L CB -0.251 41.358 42.059 -0.749 0.000 0.933 428 L HN 0.473 nan 8.230 nan 0.000 0.449 429 F N -3.411 116.488 119.950 -0.084 0.000 2.682 429 F HA 0.132 4.659 4.527 0.000 0.000 0.308 429 F C 1.891 177.656 175.800 -0.058 0.000 1.093 429 F CA -0.269 57.691 58.000 -0.067 0.000 1.244 429 F CB 0.096 39.054 39.000 -0.069 0.000 1.052 429 F HN -0.280 nan 8.300 nan 0.000 0.573 430 V N 0.996 120.948 119.914 0.062 0.000 2.370 430 V HA -0.337 3.783 4.120 0.000 0.000 0.252 430 V C 1.518 177.627 176.094 0.025 0.000 1.068 430 V CA 1.993 64.310 62.300 0.029 0.000 1.061 430 V CB -0.418 31.393 31.823 -0.020 0.000 0.656 430 V HN 0.416 nan 8.190 nan 0.000 0.455 431 N N -0.240 118.472 118.700 0.020 0.000 2.280 431 N HA 0.058 4.798 4.740 0.000 0.000 0.192 431 N C 0.553 176.081 175.510 0.031 0.000 1.109 431 N CA 0.491 53.549 53.050 0.014 0.000 0.855 431 N CB 0.338 38.822 38.487 -0.005 0.000 0.974 431 N HN 0.638 nan 8.380 nan 0.000 0.482 432 S N 0.549 116.286 115.700 0.063 0.000 2.638 432 S HA 0.622 5.092 4.470 0.000 0.000 0.298 432 S C -2.614 172.001 174.600 0.025 0.000 1.111 432 S CA -1.270 56.968 58.200 0.064 0.000 1.027 432 S CB 1.768 65.048 63.200 0.134 0.000 1.064 432 S HN -0.090 nan 8.310 nan 0.000 0.525 433 P HA 0.172 nan 4.420 nan 0.000 0.268 433 P C 0.338 177.607 177.300 -0.052 0.000 1.208 433 P CA -0.098 62.990 63.100 -0.021 0.000 0.777 433 P CB 0.518 32.206 31.700 -0.021 0.000 0.875 434 E N 0.768 120.939 120.200 -0.049 0.000 2.140 434 E HA -0.041 4.309 4.350 0.000 0.000 0.191 434 E C 0.139 176.692 176.600 -0.078 0.000 0.973 434 E CA 1.040 57.400 56.400 -0.066 0.000 0.829 434 E CB 0.303 29.977 29.700 -0.044 0.000 0.781 434 E HN 0.609 nan 8.360 nan 0.000 0.466 435 E N 2.111 122.277 120.200 -0.057 0.000 2.751 435 E HA 0.182 4.532 4.350 0.000 0.000 0.219 435 E C -2.309 174.264 176.600 -0.046 0.000 1.060 435 E CA -1.552 54.817 56.400 -0.052 0.000 0.893 435 E CB 1.101 30.780 29.700 -0.034 0.000 1.300 435 E HN 0.075 nan 8.360 nan 0.000 0.433 436 P HA -0.013 nan 4.420 nan 0.000 0.272 436 P C 0.009 177.292 177.300 -0.028 0.000 1.223 436 P CA -0.220 62.852 63.100 -0.046 0.000 0.784 436 P CB 1.071 32.729 31.700 -0.071 0.000 0.923 437 S N 1.798 117.491 115.700 -0.011 0.000 2.614 437 S HA 0.227 4.697 4.470 0.000 0.000 0.265 437 S C 0.157 174.759 174.600 0.004 0.000 1.303 437 S CA -0.777 57.423 58.200 -0.001 0.000 1.000 437 S CB 0.225 63.429 63.200 0.007 0.000 0.935 437 S HN 0.387 nan 8.310 nan 0.000 0.551 438 L N 2.471 123.701 121.223 0.012 0.000 2.367 438 L HA 0.398 4.739 4.340 0.000 0.000 0.275 438 L C 0.658 177.545 176.870 0.028 0.000 1.129 438 L CA 0.563 55.417 54.840 0.022 0.000 0.839 438 L CB 1.000 43.075 42.059 0.026 0.000 1.133 438 L HN 0.960 nan 8.230 nan 0.000 0.453 439 S N 4.068 119.790 115.700 0.036 0.000 2.584 439 S HA 0.137 4.607 4.470 0.000 0.000 0.270 439 S C 1.495 176.117 174.600 0.037 0.000 1.346 439 S CA 0.216 58.442 58.200 0.042 0.000 1.018 439 S CB 0.546 63.778 63.200 0.054 0.000 0.899 439 S HN 0.796 nan 8.310 nan 0.000 0.542 440 R N 2.943 123.463 120.500 0.033 0.000 2.193 440 R HA -0.053 4.287 4.340 0.000 0.000 0.229 440 R C 1.895 178.207 176.300 0.019 0.000 1.110 440 R CA 1.767 57.882 56.100 0.024 0.000 0.988 440 R CB -0.401 29.911 30.300 0.019 0.000 0.871 440 R HN 0.676 nan 8.270 nan 0.000 0.458 441 M N 1.349 120.962 119.600 0.021 0.000 2.254 441 M HA 0.041 4.522 4.480 0.000 0.000 0.265 441 M C 0.435 176.751 176.300 0.027 0.000 1.066 441 M CA 0.697 56.001 55.300 0.008 0.000 1.123 441 M CB 0.399 32.998 32.600 -0.002 0.000 1.388 441 M HN 0.142 nan 8.290 nan 0.000 0.425 442 V N -2.500 117.439 119.914 0.041 0.000 2.864 442 V HA 0.634 4.754 4.120 0.000 0.000 0.314 442 V C 0.026 176.160 176.094 0.068 0.000 1.073 442 V CA -1.031 61.308 62.300 0.065 0.000 0.956 442 V CB 1.288 33.162 31.823 0.085 0.000 1.023 442 V HN 0.260 nan 8.190 nan 0.000 0.435 443 T N -0.854 113.748 114.554 0.079 0.000 2.862 443 T HA 0.438 4.788 4.350 0.000 0.000 0.276 443 T C 0.769 175.515 174.700 0.077 0.000 0.974 443 T CA 0.466 62.607 62.100 0.069 0.000 0.966 443 T CB 1.615 70.521 68.868 0.065 0.000 1.072 443 T HN 0.906 nan 8.240 nan 0.000 0.538 444 E N 0.135 120.372 120.200 0.061 0.000 2.204 444 E HA -0.093 4.257 4.350 0.000 0.000 0.194 444 E C 1.749 178.390 176.600 0.068 0.000 0.989 444 E CA 1.219 57.654 56.400 0.058 0.000 0.824 444 E CB -0.320 29.404 29.700 0.040 0.000 0.756 444 E HN 0.735 nan 8.360 nan 0.000 0.477 445 E N 0.420 120.661 120.200 0.068 0.000 2.152 445 E HA -0.105 4.245 4.350 0.000 0.000 0.192 445 E C 1.767 178.425 176.600 0.097 0.000 0.983 445 E CA 1.157 57.597 56.400 0.067 0.000 0.818 445 E CB -0.042 29.692 29.700 0.055 0.000 0.758 445 E HN 0.424 nan 8.360 nan 0.000 0.467 446 E N 0.091 120.375 120.200 0.139 0.000 2.072 446 E HA -0.110 4.240 4.350 0.000 0.000 0.190 446 E C 1.852 178.641 176.600 0.315 0.000 0.982 446 E CA 0.538 57.083 56.400 0.242 0.000 0.803 446 E CB -0.009 29.835 29.700 0.240 0.000 0.755 446 E HN 0.174 nan 8.360 nan 0.000 0.453 447 I N 1.478 122.190 120.570 0.236 0.000 2.163 447 I HA -0.257 3.913 4.170 0.000 0.000 0.243 447 I C 2.298 178.490 176.117 0.126 0.000 1.085 447 I CA 1.376 62.799 61.300 0.206 0.000 1.347 447 I CB -0.987 37.089 38.000 0.126 0.000 1.044 447 I HN 0.166 nan 8.210 nan 0.000 0.408 448 Q N -0.316 119.534 119.800 0.084 0.000 2.226 448 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 448 Q C 2.122 178.103 176.000 -0.032 0.000 0.975 448 Q CA 1.244 57.063 55.803 0.027 0.000 0.866 448 Q CB -0.710 28.042 28.738 0.024 0.000 0.915 448 Q HN 0.513 nan 8.270 nan 0.000 0.440 449 F N -0.031 119.793 119.950 -0.210 0.000 2.102 449 F HA -0.257 4.270 4.527 0.000 0.000 0.298 449 F C 1.770 177.312 175.800 -0.429 0.000 1.105 449 F CA 1.290 59.031 58.000 -0.432 0.000 1.239 449 F CB -0.315 38.155 39.000 -0.884 0.000 0.991 449 F HN 0.004 nan 8.300 nan 0.000 0.474 450 Y N -0.233 119.928 120.300 -0.230 0.000 2.165 450 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 450 Y C 2.501 178.131 175.900 -0.449 0.000 1.155 450 Y CA 1.657 59.477 58.100 -0.467 0.000 1.164 450 Y CB -1.054 36.831 38.460 -0.959 0.000 0.978 450 Y HN -0.093 nan 8.280 nan 0.000 0.513 451 V N -0.211 119.600 119.914 -0.171 0.000 2.231 451 V HA -0.366 3.754 4.120 0.000 0.000 0.248 451 V C 2.272 178.374 176.094 0.014 0.000 1.054 451 V CA 2.192 64.518 62.300 0.043 0.000 1.015 451 V CB -0.725 31.135 31.823 0.061 0.000 0.638 451 V HN 0.312 nan 8.190 nan 0.000 0.444 452 Q N -0.630 119.091 119.800 -0.131 0.000 2.135 452 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 452 Q C 2.324 178.185 176.000 -0.231 0.000 0.981 452 Q CA 1.574 57.268 55.803 -0.182 0.000 0.856 452 Q CB -0.391 28.195 28.738 -0.254 0.000 0.902 452 Q HN 0.589 nan 8.270 nan 0.000 0.425 453 Q N -1.160 118.422 119.800 -0.363 0.000 2.084 453 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 453 Q C 1.675 177.547 176.000 -0.214 0.000 0.978 453 Q CA 1.113 56.700 55.803 -0.360 0.000 0.844 453 Q CB -0.198 28.244 28.738 -0.493 0.000 0.898 453 Q HN 0.419 nan 8.270 nan 0.000 0.426 454 F N 0.775 120.653 119.950 -0.119 0.000 2.780 454 F HA 0.044 4.571 4.527 0.000 0.000 0.299 454 F C 1.981 177.777 175.800 -0.007 0.000 1.146 454 F CA 0.459 58.428 58.000 -0.053 0.000 1.428 454 F CB 0.188 39.218 39.000 0.050 0.000 1.115 454 F HN -0.046 nan 8.300 nan 0.000 0.583 455 K N 0.224 120.692 120.400 0.113 0.000 2.439 455 K HA -0.088 4.232 4.320 0.000 0.000 0.197 455 K C 1.632 178.244 176.600 0.020 0.000 1.041 455 K CA 0.746 57.076 56.287 0.071 0.000 0.970 455 K CB 0.065 32.584 32.500 0.031 0.000 0.773 455 K HN 0.309 nan 8.250 nan 0.000 0.479 456 K N -0.889 119.494 120.400 -0.028 0.000 2.242 456 K HA 0.082 4.402 4.320 0.000 0.000 0.200 456 K C 1.425 178.006 176.600 -0.031 0.000 1.050 456 K CA 0.819 57.081 56.287 -0.042 0.000 0.981 456 K CB 0.507 32.962 32.500 -0.074 0.000 0.795 456 K HN -0.112 nan 8.250 nan 0.000 0.477 457 S N -0.665 115.004 115.700 -0.052 0.000 2.651 457 S HA 0.237 4.707 4.470 0.000 0.000 0.259 457 S C 0.514 175.112 174.600 -0.003 0.000 1.073 457 S CA 0.154 58.332 58.200 -0.036 0.000 1.090 457 S CB 1.326 64.487 63.200 -0.066 0.000 1.042 457 S HN 0.559 nan 8.310 nan 0.000 0.581 458 G N 1.682 110.500 108.800 0.029 0.000 2.598 458 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 458 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 458 G C -0.019 174.942 174.900 0.102 0.000 1.302 458 G CA 0.126 45.327 45.100 0.168 0.000 0.903 458 G HN 0.298 nan 8.290 nan 0.000 0.575 459 F N 0.868 120.907 119.950 0.148 0.000 2.727 459 F HA 0.295 4.822 4.527 0.000 0.000 0.302 459 F C 2.537 178.361 175.800 0.039 0.000 1.097 459 F CA 0.879 58.965 58.000 0.143 0.000 1.330 459 F CB 0.201 39.265 39.000 0.107 0.000 1.084 459 F HN 0.487 nan 8.300 nan 0.000 0.578 460 R N 0.728 121.301 120.500 0.121 0.000 2.070 460 R HA -0.118 4.222 4.340 0.000 0.000 0.232 460 R C 2.516 178.747 176.300 -0.113 0.000 1.138 460 R CA 1.861 57.970 56.100 0.016 0.000 0.936 460 R CB -1.078 29.228 30.300 0.011 0.000 0.839 460 R HN 0.341 nan 8.270 nan 0.000 0.429 461 G N 1.012 109.711 108.800 -0.169 0.000 2.529 461 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 461 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 461 G C -0.981 173.682 174.900 -0.393 0.000 1.177 461 G CA 0.975 45.831 45.100 -0.406 0.000 0.773 461 G HN 0.390 nan 8.290 nan 0.000 0.573 462 P HA -0.038 nan 4.420 nan 0.000 0.215 462 P C 2.050 179.537 177.300 0.312 0.000 1.153 462 P CA 0.774 63.871 63.100 -0.005 0.000 0.853 462 P CB -0.141 31.547 31.700 -0.021 0.000 0.788 463 L N -1.152 120.205 121.223 0.224 0.000 2.156 463 L HA -0.103 4.237 4.340 0.000 0.000 0.208 463 L C 1.882 178.783 176.870 0.053 0.000 1.095 463 L CA 1.018 55.908 54.840 0.084 0.000 0.770 463 L CB -0.878 41.137 42.059 -0.073 0.000 0.914 463 L HN -0.044 nan 8.230 nan 0.000 0.439 464 N N -0.617 118.008 118.700 -0.126 0.000 2.430 464 N HA -0.212 4.528 4.740 0.000 0.000 0.186 464 N C 1.386 176.807 175.510 -0.148 0.000 1.032 464 N CA 1.035 53.951 53.050 -0.223 0.000 0.893 464 N CB -0.287 37.852 38.487 -0.580 0.000 0.957 464 N HN 0.367 nan 8.380 nan 0.000 0.442 465 W N 0.234 121.306 121.300 -0.381 0.000 2.342 465 W HA -0.098 4.562 4.660 0.000 0.000 0.297 465 W C 1.418 177.490 176.519 -0.746 0.000 1.213 465 W CA 0.705 57.650 57.345 -0.667 0.000 1.251 465 W CB -0.821 27.984 29.460 -1.091 0.000 1.136 465 W HN 0.170 nan 8.180 nan 0.000 0.526 466 Y N -0.688 119.541 120.300 -0.118 0.000 2.529 466 Y HA 0.076 4.626 4.550 0.000 0.000 0.290 466 Y C 1.537 177.501 175.900 0.108 0.000 1.177 466 Y CA 0.746 58.945 58.100 0.164 0.000 1.305 466 Y CB -0.227 38.391 38.460 0.263 0.000 1.047 466 Y HN -0.175 nan 8.280 nan 0.000 0.522 467 R N -0.031 120.560 120.500 0.152 0.000 2.609 467 R HA 0.179 4.519 4.340 0.000 0.000 0.326 467 R C 0.077 176.415 176.300 0.063 0.000 1.090 467 R CA 0.045 56.205 56.100 0.100 0.000 1.072 467 R CB 0.028 30.361 30.300 0.056 0.000 1.330 467 R HN 0.194 nan 8.270 nan 0.000 0.572 468 N N 0.328 119.069 118.700 0.069 0.000 2.365 468 N HA 0.136 4.876 4.740 0.000 0.000 0.257 468 N C 0.797 176.375 175.510 0.114 0.000 1.287 468 N CA -0.007 53.075 53.050 0.053 0.000 0.882 468 N CB 0.669 39.147 38.487 -0.016 0.000 1.250 468 N HN 0.148 nan 8.380 nan 0.000 0.507 469 M N 0.508 120.195 119.600 0.145 0.000 2.082 469 M HA -0.193 4.287 4.480 0.000 0.000 0.258 469 M C 2.154 178.578 176.300 0.207 0.000 1.069 469 M CA 1.824 57.227 55.300 0.172 0.000 1.102 469 M CB -0.177 32.491 32.600 0.113 0.000 1.336 469 M HN 0.206 nan 8.290 nan 0.000 0.404 470 E N 0.524 120.835 120.200 0.185 0.000 2.072 470 E HA -0.194 4.156 4.350 0.000 0.000 0.191 470 E C 2.072 178.831 176.600 0.265 0.000 0.985 470 E CA 1.191 57.756 56.400 0.275 0.000 0.801 470 E CB 0.108 29.930 29.700 0.204 0.000 0.750 470 E HN 0.432 nan 8.360 nan 0.000 0.452 471 R N 0.244 120.837 120.500 0.155 0.000 2.081 471 R HA -0.091 4.249 4.340 0.000 0.000 0.235 471 R C 2.219 178.600 176.300 0.134 0.000 1.131 471 R CA 1.529 57.687 56.100 0.096 0.000 0.960 471 R CB -0.249 30.059 30.300 0.013 0.000 0.856 471 R HN 0.193 nan 8.270 nan 0.000 0.436 472 N N -0.080 118.722 118.700 0.171 0.000 2.166 472 N HA -0.203 4.537 4.740 0.000 0.000 0.186 472 N C 1.253 176.945 175.510 0.304 0.000 1.019 472 N CA 1.029 54.212 53.050 0.223 0.000 0.856 472 N CB -0.367 38.278 38.487 0.263 0.000 0.993 472 N HN 0.332 nan 8.380 nan 0.000 0.426 473 W N 2.143 123.516 121.300 0.123 0.000 2.379 473 W HA -0.039 4.621 4.660 0.000 0.000 0.307 473 W C 2.067 178.641 176.519 0.092 0.000 1.200 473 W CA 1.154 58.561 57.345 0.103 0.000 1.297 473 W CB -0.383 29.122 29.460 0.075 0.000 1.140 473 W HN -0.120 nan 8.180 nan 0.000 0.507 474 K N -0.695 119.697 120.400 -0.014 0.000 2.074 474 K HA -0.225 4.095 4.320 0.000 0.000 0.209 474 K C 1.791 178.374 176.600 -0.027 0.000 1.048 474 K CA 2.283 58.472 56.287 -0.163 0.000 0.926 474 K CB -1.159 31.317 32.500 -0.041 0.000 0.713 474 K HN 0.321 nan 8.250 nan 0.000 0.444 475 W N 0.586 121.809 121.300 -0.128 0.000 2.409 475 W HA -0.019 4.641 4.660 0.000 0.000 0.299 475 W C 1.980 178.485 176.519 -0.022 0.000 1.203 475 W CA 1.626 58.883 57.345 -0.147 0.000 1.298 475 W CB -0.610 28.683 29.460 -0.279 0.000 1.127 475 W HN 0.081 nan 8.180 nan 0.000 0.528 476 A N -0.522 122.285 122.820 -0.022 0.000 1.940 476 A HA -0.245 4.076 4.320 0.000 0.000 0.219 476 A C 2.032 179.595 177.584 -0.036 0.000 1.176 476 A CA 1.921 53.959 52.037 0.002 0.000 0.631 476 A CB -1.526 17.610 19.000 0.227 0.000 0.814 476 A HN 0.368 nan 8.150 nan 0.000 0.446 477 C N -0.472 118.757 119.300 -0.119 0.000 2.411 477 C HA -0.104 4.356 4.460 0.000 0.000 0.279 477 C C 2.584 177.499 174.990 -0.125 0.000 1.288 477 C CA 1.369 60.285 59.018 -0.171 0.000 1.764 477 C CB -1.103 26.444 27.740 -0.322 0.000 1.974 477 C HN 0.598 nan 8.230 nan 0.000 0.498 478 K N 1.045 121.390 120.400 -0.092 0.000 2.360 478 K HA -0.100 4.220 4.320 0.000 0.000 0.201 478 K C 1.855 178.377 176.600 -0.130 0.000 1.046 478 K CA 1.620 57.872 56.287 -0.059 0.000 0.945 478 K CB -0.137 32.378 32.500 0.026 0.000 0.750 478 K HN 0.680 nan 8.250 nan 0.000 0.464 479 S N 0.772 116.345 115.700 -0.212 0.000 2.540 479 S HA 0.018 4.488 4.470 0.000 0.000 0.218 479 S C 1.825 176.285 174.600 -0.235 0.000 0.977 479 S CA -0.271 57.681 58.200 -0.414 0.000 0.918 479 S CB -0.153 62.612 63.200 -0.725 0.000 0.806 479 S HN 0.226 nan 8.310 nan 0.000 0.496 480 L N 1.571 122.703 121.223 -0.151 0.000 2.137 480 L HA 0.043 4.383 4.340 0.000 0.000 0.213 480 L C 1.883 178.705 176.870 -0.080 0.000 1.085 480 L CA 2.478 57.244 54.840 -0.123 0.000 0.760 480 L CB -2.317 39.684 42.059 -0.098 0.000 0.893 480 L HN 0.385 nan 8.230 nan 0.000 0.434 481 G N 0.796 109.562 108.800 -0.057 0.000 2.453 481 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 481 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 481 G C 1.042 175.951 174.900 0.015 0.000 1.147 481 G CA 0.283 45.386 45.100 0.005 0.000 0.802 481 G HN 0.651 nan 8.290 nan 0.000 0.535 482 R N 0.107 120.571 120.500 -0.060 0.000 2.707 482 R HA 0.599 4.939 4.340 0.000 0.000 0.270 482 R C -0.867 175.425 176.300 -0.014 0.000 1.083 482 R CA -0.182 55.880 56.100 -0.063 0.000 1.182 482 R CB 0.682 30.889 30.300 -0.155 0.000 1.084 482 R HN -0.078 nan 8.270 nan 0.000 0.528 483 K N 1.242 121.643 120.400 0.001 0.000 2.427 483 K HA 0.369 4.689 4.320 0.000 0.000 0.252 483 K C -0.513 176.093 176.600 0.011 0.000 0.931 483 K CA -0.818 55.500 56.287 0.052 0.000 0.793 483 K CB 1.994 34.564 32.500 0.117 0.000 1.211 483 K HN 0.457 nan 8.250 nan 0.000 0.426 484 I N 5.169 125.728 120.570 -0.018 0.000 2.494 484 I HA -0.016 4.154 4.170 0.000 0.000 0.289 484 I C 0.802 177.032 176.117 0.189 0.000 1.106 484 I CA 0.430 61.744 61.300 0.024 0.000 1.369 484 I CB -0.191 37.779 38.000 -0.051 0.000 1.410 484 I HN 0.648 nan 8.210 nan 0.000 0.523 485 L N 6.573 127.886 121.223 0.149 0.000 2.638 485 L HA 0.255 4.595 4.340 0.000 0.000 0.232 485 L C 1.170 178.078 176.870 0.064 0.000 1.099 485 L CA 0.059 54.954 54.840 0.091 0.000 0.883 485 L CB 0.151 42.208 42.059 -0.002 0.000 1.136 485 L HN 0.598 nan 8.230 nan 0.000 0.492 486 I N -1.896 118.786 120.570 0.187 0.000 2.882 486 I HA 0.299 4.469 4.170 0.000 0.000 0.286 486 I C -2.142 174.199 176.117 0.373 0.000 1.139 486 I CA -1.991 59.429 61.300 0.200 0.000 1.379 486 I CB -0.171 37.936 38.000 0.177 0.000 1.410 486 I HN -0.225 nan 8.210 nan 0.000 0.594 487 P HA 0.155 nan 4.420 nan 0.000 0.265 487 P C -1.074 176.536 177.300 0.516 0.000 1.187 487 P CA 0.146 63.499 63.100 0.421 0.000 0.766 487 P CB 0.616 32.465 31.700 0.248 0.000 0.820 488 A N 3.506 126.621 122.820 0.491 0.000 2.455 488 A HA 0.699 5.019 4.320 0.000 0.000 0.300 488 A C -1.633 176.010 177.584 0.099 0.000 1.040 488 A CA -0.639 51.585 52.037 0.312 0.000 0.697 488 A CB 1.232 20.383 19.000 0.251 0.000 1.265 488 A HN 0.561 nan 8.150 nan 0.000 0.407 489 L N 2.857 123.903 121.223 -0.295 0.000 2.409 489 L HA 0.724 5.064 4.340 0.000 0.000 0.272 489 L C -1.306 175.416 176.870 -0.246 0.000 0.980 489 L CA -0.757 53.748 54.840 -0.560 0.000 0.826 489 L CB 1.911 43.025 42.059 -1.575 0.000 1.268 489 L HN 0.936 nan 8.230 nan 0.000 0.407 490 M N 5.744 125.310 119.600 -0.057 0.000 2.114 490 M HA 0.462 4.942 4.480 0.000 0.000 0.332 490 M C -1.632 174.669 176.300 0.002 0.000 1.014 490 M CA -0.315 55.028 55.300 0.071 0.000 0.956 490 M CB 1.394 34.100 32.600 0.176 0.000 1.551 490 M HN 0.220 nan 8.290 nan 0.000 0.427 491 V N 4.419 124.327 119.914 -0.011 0.000 2.417 491 V HA 0.687 4.807 4.120 0.000 0.000 0.291 491 V C -0.086 176.003 176.094 -0.007 0.000 1.024 491 V CA -0.637 61.649 62.300 -0.024 0.000 0.861 491 V CB 1.533 33.321 31.823 -0.059 0.000 0.985 491 V HN 0.907 nan 8.190 nan 0.000 0.436 492 T N 1.730 116.270 114.554 -0.024 0.000 2.855 492 T HA 0.827 5.177 4.350 0.000 0.000 0.281 492 T C -0.242 174.284 174.700 -0.290 0.000 1.007 492 T CA -0.653 61.412 62.100 -0.058 0.000 1.009 492 T CB 1.930 70.858 68.868 0.100 0.000 0.983 492 T HN 0.938 nan 8.240 nan 0.000 0.455 493 A N 1.619 124.305 122.820 -0.222 0.000 2.258 493 A HA 0.463 4.783 4.320 0.000 0.000 0.316 493 A C 1.152 178.600 177.584 -0.227 0.000 1.279 493 A CA -0.774 51.097 52.037 -0.276 0.000 0.876 493 A CB 0.503 19.386 19.000 -0.194 0.000 1.170 493 A HN 1.100 nan 8.150 nan 0.000 0.520 494 E N 2.123 122.170 120.200 -0.255 0.000 2.130 494 E HA -0.190 4.160 4.350 0.000 0.000 0.196 494 E C 0.512 177.075 176.600 -0.063 0.000 0.998 494 E CA 1.333 57.718 56.400 -0.025 0.000 0.806 494 E CB 0.086 29.834 29.700 0.081 0.000 0.738 494 E HN 0.581 nan 8.360 nan 0.000 0.459 495 K N 1.082 121.365 120.400 -0.196 0.000 2.498 495 K HA 0.086 4.406 4.320 0.000 0.000 0.207 495 K C -0.434 175.696 176.600 -0.784 0.000 1.033 495 K CA -0.143 55.877 56.287 -0.444 0.000 1.138 495 K CB 0.529 32.825 32.500 -0.341 0.000 0.860 495 K HN 0.031 nan 8.250 nan 0.000 0.490 496 D N 0.728 120.874 120.400 -0.424 0.000 2.338 496 D HA 0.064 4.704 4.640 0.000 0.000 0.255 496 D C 0.268 176.433 176.300 -0.225 0.000 1.237 496 D CA -0.217 53.594 54.000 -0.314 0.000 0.883 496 D CB 0.158 40.897 40.800 -0.103 0.000 1.087 496 D HN 0.078 nan 8.370 nan 0.000 0.485 497 F N 2.499 122.441 119.950 -0.012 0.000 2.797 497 F HA -0.002 4.525 4.527 0.000 0.000 0.302 497 F C 1.885 177.655 175.800 -0.051 0.000 1.130 497 F CA -0.393 57.592 58.000 -0.026 0.000 1.387 497 F CB 0.583 39.575 39.000 -0.014 0.000 1.107 497 F HN 0.290 nan 8.300 nan 0.000 0.577 498 V N 0.058 120.023 119.914 0.084 0.000 2.627 498 V HA 0.169 4.290 4.120 0.000 0.000 0.239 498 V C 0.819 176.973 176.094 0.099 0.000 1.077 498 V CA 0.615 62.963 62.300 0.080 0.000 1.103 498 V CB 0.360 32.234 31.823 0.085 0.000 0.802 498 V HN 0.087 nan 8.190 nan 0.000 0.482 499 L N 2.158 123.429 121.223 0.080 0.000 2.512 499 L HA 0.357 4.697 4.340 0.000 0.000 0.247 499 L C -0.275 176.627 176.870 0.053 0.000 1.204 499 L CA -0.432 54.459 54.840 0.085 0.000 1.153 499 L CB 0.728 42.842 42.059 0.092 0.000 1.415 499 L HN 0.055 nan 8.230 nan 0.000 0.406 500 V N 3.107 123.051 119.914 0.050 0.000 2.763 500 V HA -0.004 4.116 4.120 0.000 0.000 0.306 500 V C -0.930 175.192 176.094 0.047 0.000 1.059 500 V CA -0.705 61.624 62.300 0.049 0.000 1.138 500 V CB 0.917 32.767 31.823 0.045 0.000 0.940 500 V HN 0.419 nan 8.190 nan 0.000 0.489 501 P HA -0.214 nan 4.420 nan 0.000 0.216 501 P C 1.629 178.951 177.300 0.038 0.000 1.153 501 P CA 1.309 64.457 63.100 0.079 0.000 0.858 501 P CB 0.079 31.875 31.700 0.160 0.000 0.789 502 Q N -1.013 118.798 119.800 0.017 0.000 2.364 502 Q HA -0.113 4.227 4.340 0.000 0.000 0.209 502 Q C 1.872 177.846 176.000 -0.043 0.000 0.977 502 Q CA 1.535 57.322 55.803 -0.027 0.000 0.885 502 Q CB -1.263 27.460 28.738 -0.025 0.000 0.941 502 Q HN 0.196 nan 8.270 nan 0.000 0.464 503 M N 0.754 120.348 119.600 -0.009 0.000 2.358 503 M HA -0.087 4.393 4.480 0.000 0.000 0.264 503 M C 1.555 177.844 176.300 -0.018 0.000 1.064 503 M CA 1.589 56.887 55.300 -0.003 0.000 1.093 503 M CB -0.042 32.573 32.600 0.025 0.000 1.401 503 M HN 0.518 nan 8.290 nan 0.000 0.440 504 S N -0.596 115.092 115.700 -0.019 0.000 2.556 504 S HA -0.045 4.426 4.470 0.000 0.000 0.216 504 S C 1.624 176.191 174.600 -0.054 0.000 0.970 504 S CA -0.182 58.008 58.200 -0.016 0.000 0.912 504 S CB -0.308 62.909 63.200 0.028 0.000 0.790 504 S HN 0.646 nan 8.310 nan 0.000 0.504 505 Q N 1.144 120.854 119.800 -0.150 0.000 2.297 505 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 505 Q C 0.470 176.295 176.000 -0.292 0.000 0.981 505 Q CA 1.660 57.307 55.803 -0.260 0.000 0.876 505 Q CB -0.813 27.706 28.738 -0.365 0.000 0.921 505 Q HN 0.862 nan 8.270 nan 0.000 0.446 506 H N -0.664 118.426 119.070 0.034 0.000 2.488 506 H HA 0.306 4.862 4.556 0.000 0.000 0.294 506 H C 1.005 176.399 175.328 0.110 0.000 1.088 506 H CA -0.283 55.796 56.048 0.052 0.000 1.086 506 H CB 0.330 30.134 29.762 0.071 0.000 1.569 506 H HN 0.181 nan 8.280 nan 0.000 0.548 507 M N 0.545 120.238 119.600 0.155 0.000 2.349 507 M HA -0.106 4.375 4.480 0.000 0.000 0.266 507 M C 1.633 178.031 176.300 0.162 0.000 1.076 507 M CA 1.026 56.435 55.300 0.182 0.000 1.126 507 M CB 0.295 32.936 32.600 0.069 0.000 1.392 507 M HN 0.390 nan 8.290 nan 0.000 0.440 508 E N 0.063 120.312 120.200 0.082 0.000 2.268 508 E HA -0.178 4.172 4.350 0.000 0.000 0.195 508 E C 0.728 177.328 176.600 0.000 0.000 0.995 508 E CA 0.953 57.377 56.400 0.038 0.000 0.836 508 E CB -0.672 29.040 29.700 0.021 0.000 0.763 508 E HN 0.502 nan 8.360 nan 0.000 0.491 509 D N -0.226 120.140 120.400 -0.056 0.000 2.350 509 D HA -0.112 4.529 4.640 0.000 0.000 0.216 509 D C 0.841 176.812 176.300 -0.548 0.000 0.968 509 D CA 0.715 54.522 54.000 -0.322 0.000 0.894 509 D CB -0.246 40.290 40.800 -0.441 0.000 0.909 509 D HN 0.439 nan 8.370 nan 0.000 0.520 510 W N -0.306 121.028 121.300 0.057 0.000 2.773 510 W HA 0.373 5.033 4.660 0.000 0.000 0.297 510 W C 0.315 176.869 176.519 0.059 0.000 1.050 510 W CA -0.251 57.146 57.345 0.087 0.000 1.467 510 W CB 0.938 30.518 29.460 0.201 0.000 0.977 510 W HN -0.266 nan 8.180 nan 0.000 0.573 511 I N 1.270 121.954 120.570 0.189 0.000 2.796 511 I HA 0.197 4.367 4.170 0.000 0.000 0.277 511 I C -2.011 174.097 176.117 -0.016 0.000 1.331 511 I CA -1.659 59.669 61.300 0.045 0.000 0.983 511 I CB 1.730 39.679 38.000 -0.085 0.000 1.410 511 I HN -0.333 nan 8.210 nan 0.000 0.561 512 P HA -0.168 nan 4.420 nan 0.000 0.220 512 P C 1.118 178.484 177.300 0.110 0.000 1.148 512 P CA 1.395 64.552 63.100 0.095 0.000 0.803 512 P CB -0.145 31.625 31.700 0.116 0.000 0.782 513 H N -1.450 117.664 119.070 0.073 0.000 2.536 513 H HA 0.168 4.724 4.556 0.000 0.000 0.276 513 H C 0.499 175.898 175.328 0.118 0.000 1.019 513 H CA -0.590 55.511 56.048 0.088 0.000 1.159 513 H CB -0.952 28.863 29.762 0.088 0.000 1.373 513 H HN 0.082 nan 8.280 nan 0.000 0.584 514 L N 2.643 123.736 121.223 -0.216 0.000 2.615 514 L HA 0.066 4.406 4.340 0.000 0.000 0.271 514 L C -0.148 176.734 176.870 0.022 0.000 1.183 514 L CA -0.008 54.769 54.840 -0.106 0.000 0.933 514 L CB 0.425 42.444 42.059 -0.066 0.000 1.199 514 L HN -0.035 nan 8.230 nan 0.000 0.487 515 K N 5.840 126.283 120.400 0.072 0.000 2.118 515 K HA 0.479 4.799 4.320 0.000 0.000 0.264 515 K C -0.328 176.281 176.600 0.016 0.000 1.000 515 K CA -0.376 55.962 56.287 0.085 0.000 0.929 515 K CB 1.090 33.703 32.500 0.189 0.000 1.021 515 K HN 0.668 nan 8.250 nan 0.000 0.463 516 R N -0.633 119.883 120.500 0.026 0.000 2.837 516 R HA 0.639 4.979 4.340 0.000 0.000 0.271 516 R C -0.304 176.009 176.300 0.022 0.000 0.993 516 R CA -0.925 55.184 56.100 0.015 0.000 0.931 516 R CB 2.227 32.549 30.300 0.037 0.000 1.206 516 R HN 0.785 nan 8.270 nan 0.000 0.474 517 G N 0.017 108.830 108.800 0.022 0.000 2.612 517 G HA2 0.493 4.453 3.960 0.000 0.000 0.298 517 G HA3 0.493 4.453 3.960 0.000 0.000 0.298 517 G C -2.007 172.948 174.900 0.092 0.000 1.336 517 G CA -0.281 44.844 45.100 0.041 0.000 0.953 517 G HN 0.569 nan 8.290 nan 0.000 0.482 518 H N -0.245 118.819 119.070 -0.009 0.000 2.865 518 H HA 0.635 5.191 4.556 0.000 0.000 0.362 518 H C -0.960 174.359 175.328 -0.015 0.000 1.114 518 H CA -0.654 55.387 56.048 -0.012 0.000 1.208 518 H CB 1.656 31.414 29.762 -0.007 0.000 1.727 518 H HN 0.389 nan 8.280 nan 0.000 0.534 519 I N 4.271 124.585 120.570 -0.426 0.000 2.439 519 I HA 0.230 4.400 4.170 0.000 0.000 0.285 519 I C -0.324 175.653 176.117 -0.233 0.000 1.021 519 I CA -0.951 60.215 61.300 -0.224 0.000 1.091 519 I CB 1.582 39.475 38.000 -0.179 0.000 1.242 519 I HN 0.463 nan 8.210 nan 0.000 0.439 520 E N 3.468 123.639 120.200 -0.049 0.000 2.374 520 E HA 0.021 4.372 4.350 0.000 0.000 0.260 520 E C 0.135 176.715 176.600 -0.034 0.000 1.101 520 E CA -0.077 56.326 56.400 0.006 0.000 0.907 520 E CB 0.611 30.347 29.700 0.059 0.000 1.014 520 E HN 0.657 nan 8.360 nan 0.000 0.427 521 D N -0.276 120.113 120.400 -0.017 0.000 2.751 521 D HA -0.210 4.430 4.640 0.000 0.000 0.233 521 D C -1.300 174.966 176.300 -0.057 0.000 1.149 521 D CA 0.552 54.538 54.000 -0.023 0.000 0.682 521 D CB -1.011 39.785 40.800 -0.007 0.000 1.068 521 D HN 0.383 nan 8.370 nan 0.000 0.429 522 C N 0.314 119.555 119.300 -0.097 0.000 2.441 522 C HA 0.899 5.359 4.460 0.000 0.000 0.318 522 C C 1.132 176.024 174.990 -0.164 0.000 1.222 522 C CA 0.210 59.154 59.018 -0.122 0.000 1.474 522 C CB 0.677 28.330 27.740 -0.146 0.000 2.125 522 C HN 0.490 nan 8.230 nan 0.000 0.479 523 G N 2.382 111.096 108.800 -0.144 0.000 2.574 523 G HA2 0.223 4.183 3.960 0.000 0.000 0.248 523 G HA3 0.223 4.183 3.960 0.000 0.000 0.248 523 G C 0.640 175.414 174.900 -0.210 0.000 1.422 523 G CA 0.273 45.254 45.100 -0.198 0.000 1.051 523 G HN 0.967 nan 8.290 nan 0.000 0.560 524 H N -1.093 117.740 119.070 -0.394 0.000 2.387 524 H HA -0.069 4.487 4.556 0.000 0.000 0.299 524 H C 0.849 175.904 175.328 -0.455 0.000 1.099 524 H CA 1.278 57.009 56.048 -0.528 0.000 1.315 524 H CB -0.091 29.145 29.762 -0.877 0.000 1.380 524 H HN 0.429 nan 8.280 nan 0.000 0.513 525 W N 1.632 122.885 121.300 -0.078 0.000 1.496 525 W HA 0.198 4.858 4.660 0.000 0.000 0.422 525 W C 1.244 177.552 176.519 -0.353 0.000 0.638 525 W CA -0.118 57.090 57.345 -0.229 0.000 2.105 525 W CB -0.141 29.231 29.460 -0.146 0.000 1.639 525 W HN 0.040 nan 8.180 nan 0.000 0.304 526 T N 0.322 114.662 114.554 -0.356 0.000 2.665 526 T HA -0.326 4.024 4.350 0.000 0.000 0.268 526 T C 1.708 176.238 174.700 -0.284 0.000 1.035 526 T CA 1.896 63.809 62.100 -0.312 0.000 1.151 526 T CB -0.024 68.643 68.868 -0.336 0.000 0.862 526 T HN 0.300 nan 8.240 nan 0.000 0.438 527 Q N 0.277 119.838 119.800 -0.397 0.000 2.124 527 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 527 Q C 2.191 178.088 176.000 -0.173 0.000 0.977 527 Q CA 1.164 56.796 55.803 -0.286 0.000 0.850 527 Q CB -0.313 28.161 28.738 -0.441 0.000 0.901 527 Q HN 0.461 nan 8.270 nan 0.000 0.429 528 M N -0.309 119.186 119.600 -0.175 0.000 2.334 528 M HA -0.115 4.365 4.480 0.000 0.000 0.266 528 M C 1.119 177.333 176.300 -0.142 0.000 1.082 528 M CA 0.997 56.232 55.300 -0.109 0.000 1.141 528 M CB 0.280 32.792 32.600 -0.147 0.000 1.380 528 M HN 0.150 nan 8.290 nan 0.000 0.440 529 D N 0.301 120.627 120.400 -0.123 0.000 2.146 529 D HA -0.024 4.616 4.640 0.000 0.000 0.209 529 D C 0.421 176.636 176.300 -0.140 0.000 0.973 529 D CA 1.096 55.038 54.000 -0.096 0.000 0.860 529 D CB 0.464 41.228 40.800 -0.059 0.000 1.015 529 D HN 0.044 nan 8.370 nan 0.000 0.465 530 K N 1.079 121.387 120.400 -0.154 0.000 3.122 530 K HA 0.223 4.543 4.320 0.000 0.000 0.193 530 K C -2.005 174.495 176.600 -0.167 0.000 1.141 530 K CA -1.354 54.843 56.287 -0.150 0.000 0.975 530 K CB 1.783 34.214 32.500 -0.114 0.000 1.173 530 K HN 0.169 nan 8.250 nan 0.000 0.546 531 P HA -0.168 nan 4.420 nan 0.000 0.216 531 P C 1.035 178.256 177.300 -0.132 0.000 1.150 531 P CA 1.406 64.367 63.100 -0.232 0.000 0.843 531 P CB 0.164 31.521 31.700 -0.572 0.000 0.787 532 T N 0.042 114.512 114.554 -0.139 0.000 2.777 532 T HA -0.110 4.240 4.350 0.000 0.000 0.266 532 T C 1.703 176.380 174.700 -0.039 0.000 1.040 532 T CA 1.487 63.544 62.100 -0.072 0.000 1.141 532 T CB -0.517 68.309 68.868 -0.071 0.000 0.868 532 T HN 0.216 nan 8.240 nan 0.000 0.444 533 E N 0.725 120.895 120.200 -0.051 0.000 2.072 533 E HA -0.019 4.331 4.350 0.000 0.000 0.190 533 E C 2.347 178.935 176.600 -0.019 0.000 0.982 533 E CA 0.421 56.802 56.400 -0.031 0.000 0.803 533 E CB -0.593 29.081 29.700 -0.044 0.000 0.755 533 E HN 0.186 nan 8.360 nan 0.000 0.453 534 V N 1.639 121.533 119.914 -0.032 0.000 2.287 534 V HA -0.357 3.763 4.120 0.000 0.000 0.248 534 V C 1.693 177.808 176.094 0.035 0.000 1.053 534 V CA 2.256 64.552 62.300 -0.006 0.000 1.027 534 V CB -0.701 31.114 31.823 -0.012 0.000 0.646 534 V HN 0.333 nan 8.190 nan 0.000 0.447 535 N N -0.497 118.226 118.700 0.038 0.000 2.043 535 N HA -0.261 4.480 4.740 0.000 0.000 0.193 535 N C 1.962 177.507 175.510 0.058 0.000 1.037 535 N CA 1.476 54.561 53.050 0.059 0.000 0.851 535 N CB -0.210 38.312 38.487 0.058 0.000 1.027 535 N HN 0.548 nan 8.380 nan 0.000 0.422 536 Q N 0.631 120.456 119.800 0.043 0.000 2.077 536 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 536 Q C 2.103 178.143 176.000 0.066 0.000 0.989 536 Q CA 1.308 57.141 55.803 0.049 0.000 0.853 536 Q CB -0.091 28.667 28.738 0.033 0.000 0.907 536 Q HN 0.456 nan 8.270 nan 0.000 0.418 537 I N 0.092 120.696 120.570 0.057 0.000 2.202 537 I HA -0.281 3.889 4.170 0.000 0.000 0.242 537 I C 2.114 178.300 176.117 0.116 0.000 1.091 537 I CA 0.940 62.281 61.300 0.070 0.000 1.368 537 I CB -0.218 37.800 38.000 0.029 0.000 1.058 537 I HN 0.203 nan 8.210 nan 0.000 0.410 538 L N 0.381 121.666 121.223 0.103 0.000 2.017 538 L HA -0.218 4.122 4.340 0.000 0.000 0.208 538 L C 2.552 179.526 176.870 0.173 0.000 1.073 538 L CA 1.578 56.512 54.840 0.155 0.000 0.745 538 L CB -0.472 41.647 42.059 0.100 0.000 0.894 538 L HN 0.201 nan 8.230 nan 0.000 0.432 539 I N -0.174 120.462 120.570 0.110 0.000 2.226 539 I HA -0.322 3.848 4.170 0.000 0.000 0.245 539 I C 2.697 178.885 176.117 0.118 0.000 1.100 539 I CA 1.355 62.715 61.300 0.100 0.000 1.374 539 I CB -0.290 37.776 38.000 0.110 0.000 1.057 539 I HN 0.239 nan 8.210 nan 0.000 0.413 540 K N 0.261 120.740 120.400 0.131 0.000 2.057 540 K HA -0.262 4.058 4.320 0.000 0.000 0.207 540 K C 2.150 178.848 176.600 0.162 0.000 1.049 540 K CA 1.798 58.162 56.287 0.129 0.000 0.931 540 K CB -0.293 32.280 32.500 0.121 0.000 0.714 540 K HN 0.358 nan 8.250 nan 0.000 0.440 541 W N 1.347 122.655 121.300 0.014 0.000 2.381 541 W HA -0.120 4.540 4.660 0.000 0.000 0.301 541 W C 1.387 177.905 176.519 -0.001 0.000 1.205 541 W CA 1.137 58.489 57.345 0.011 0.000 1.285 541 W CB -0.272 29.191 29.460 0.005 0.000 1.133 541 W HN -0.002 nan 8.180 nan 0.000 0.521 542 L N 0.547 121.679 121.223 -0.151 0.000 2.046 542 L HA -0.236 4.105 4.340 0.000 0.000 0.208 542 L C 2.059 178.827 176.870 -0.170 0.000 1.077 542 L CA 1.777 56.368 54.840 -0.415 0.000 0.747 542 L CB -0.835 40.920 42.059 -0.506 0.000 0.896 542 L HN -0.125 nan 8.230 nan 0.000 0.432 543 D N -0.955 119.449 120.400 0.007 0.000 2.310 543 D HA -0.102 4.538 4.640 0.000 0.000 0.212 543 D C 2.199 178.489 176.300 -0.016 0.000 0.965 543 D CA 1.360 55.397 54.000 0.061 0.000 0.879 543 D CB 0.137 40.988 40.800 0.086 0.000 0.921 543 D HN 0.391 nan 8.370 nan 0.000 0.510 544 S N -0.413 115.244 115.700 -0.071 0.000 2.510 544 S HA 0.050 4.520 4.470 0.000 0.000 0.230 544 S C 0.580 175.106 174.600 -0.124 0.000 1.066 544 S CA -0.162 58.001 58.200 -0.061 0.000 0.941 544 S CB 0.391 63.590 63.200 -0.001 0.000 0.829 544 S HN 0.072 nan 8.310 nan 0.000 0.530 545 D N 0.000 120.230 120.400 -0.283 0.000 6.856 545 D HA 0.000 4.640 4.640 0.000 0.000 0.175 545 D CA 0.000 53.803 54.000 -0.329 0.000 0.868 545 D CB 0.000 40.708 40.800 -0.153 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683