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 3hw8_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVVR NTHGAKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.556 177.584 -0.046 0.000 1.274 249 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 249 A CB 0.000 19.005 19.000 0.008 0.000 0.831 250 T N -0.105 114.387 114.554 -0.102 0.000 2.868 250 T HA 0.642 5.013 4.350 0.036 0.000 0.306 250 T C -0.706 173.808 174.700 -0.310 0.000 1.224 250 T CA -0.004 61.996 62.100 -0.167 0.000 1.012 250 T CB 0.986 69.758 68.868 -0.160 0.000 1.221 250 T HN 1.414 nan 8.240 nan 0.000 0.499 251 N N 0.645 119.217 118.700 -0.212 0.000 2.470 251 N HA 0.210 4.971 4.740 0.036 0.000 0.268 251 N C 0.416 175.796 175.510 -0.215 0.000 1.136 251 N CA -0.086 52.865 53.050 -0.166 0.000 0.961 251 N CB 0.460 38.919 38.487 -0.046 0.000 1.067 251 N HN 0.623 nan 8.380 nan 0.000 0.468 252 H N 2.226 121.350 119.070 0.089 0.000 2.551 252 H HA 0.202 4.780 4.556 0.036 0.000 0.271 252 H C -0.162 175.279 175.328 0.189 0.000 0.984 252 H CA 0.099 56.217 56.048 0.115 0.000 1.164 252 H CB 0.419 30.237 29.762 0.093 0.000 1.437 252 H HN 0.609 nan 8.280 nan 0.000 0.550 253 N N 0.864 119.688 118.700 0.207 0.000 2.401 253 N HA 0.058 4.819 4.740 0.036 0.000 0.264 253 N C 1.832 177.314 175.510 -0.047 0.000 1.238 253 N CA 0.143 53.230 53.050 0.060 0.000 0.889 253 N CB 0.782 39.260 38.487 -0.015 0.000 1.196 253 N HN 0.169 nan 8.380 nan 0.000 0.511 254 L N 0.932 122.228 121.223 0.122 0.000 2.081 254 L HA -0.214 4.148 4.340 0.036 0.000 0.212 254 L C 2.487 179.408 176.870 0.084 0.000 1.080 254 L CA 2.117 57.009 54.840 0.088 0.000 0.754 254 L CB -2.025 40.097 42.059 0.105 0.000 0.893 254 L HN 0.494 nan 8.230 nan 0.000 0.433 255 H N -1.048 118.051 119.070 0.047 0.000 2.543 255 H HA 0.052 4.629 4.556 0.035 0.000 0.286 255 H C 1.928 177.286 175.328 0.050 0.000 1.037 255 H CA 1.982 58.059 56.048 0.048 0.000 1.250 255 H CB -1.000 28.792 29.762 0.051 0.000 1.373 255 H HN 0.605 nan 8.280 nan 0.000 0.580 256 I N 1.121 121.478 120.570 -0.354 0.000 3.132 256 I HA -0.060 4.131 4.170 0.036 0.000 0.255 256 I C 2.786 178.850 176.117 -0.087 0.000 1.118 256 I CA 1.366 62.523 61.300 -0.240 0.000 1.463 256 I CB -1.149 36.653 38.000 -0.331 0.000 1.356 256 I HN 0.478 nan 8.210 nan 0.000 0.463 257 T N -1.768 112.742 114.554 -0.072 0.000 2.869 257 T HA -0.263 4.108 4.350 0.036 0.000 0.270 257 T C 1.623 176.329 174.700 0.009 0.000 1.082 257 T CA 2.013 64.104 62.100 -0.015 0.000 1.123 257 T CB -0.721 68.142 68.868 -0.008 0.000 0.856 257 T HN 0.747 nan 8.240 nan 0.000 0.499 258 E N 1.284 121.490 120.200 0.009 0.000 2.047 258 E HA -0.044 4.327 4.350 0.036 0.000 0.191 258 E C 2.857 179.471 176.600 0.023 0.000 0.987 258 E CA 1.522 57.936 56.400 0.023 0.000 0.799 258 E CB -0.280 29.443 29.700 0.039 0.000 0.752 258 E HN 0.767 nan 8.360 nan 0.000 0.449 259 K N 1.098 121.513 120.400 0.024 0.000 2.062 259 K HA -0.056 4.285 4.320 0.036 0.000 0.205 259 K C 1.934 178.550 176.600 0.027 0.000 1.051 259 K CA 1.066 57.366 56.287 0.021 0.000 0.941 259 K CB -0.997 31.513 32.500 0.016 0.000 0.719 259 K HN 0.038 nan 8.250 nan 0.000 0.440 260 L N 0.146 121.405 121.223 0.061 0.000 2.046 260 L HA -0.150 4.211 4.340 0.036 0.000 0.208 260 L C 2.878 179.802 176.870 0.090 0.000 1.077 260 L CA 1.604 56.533 54.840 0.148 0.000 0.747 260 L CB -0.363 41.804 42.059 0.180 0.000 0.896 260 L HN 0.445 nan 8.230 nan 0.000 0.432 261 E N 0.301 120.531 120.200 0.050 0.000 2.130 261 E HA -0.202 4.169 4.350 0.036 0.000 0.196 261 E C 2.077 178.657 176.600 -0.033 0.000 0.998 261 E CA 1.417 57.828 56.400 0.019 0.000 0.806 261 E CB -0.177 29.532 29.700 0.015 0.000 0.738 261 E HN 0.218 nan 8.360 nan 0.000 0.459 262 V N 0.345 120.231 119.914 -0.047 0.000 2.295 262 V HA -0.269 3.873 4.120 0.036 0.000 0.246 262 V C 2.430 178.414 176.094 -0.183 0.000 1.049 262 V CA 1.861 64.106 62.300 -0.090 0.000 1.024 262 V CB -0.484 31.296 31.823 -0.071 0.000 0.648 262 V HN 0.319 nan 8.190 nan 0.000 0.447 263 L N -0.197 120.881 121.223 -0.242 0.000 2.093 263 L HA -0.136 4.225 4.340 0.036 0.000 0.208 263 L C 2.733 179.302 176.870 -0.501 0.000 1.085 263 L CA 1.404 55.949 54.840 -0.492 0.000 0.755 263 L CB -0.769 40.963 42.059 -0.545 0.000 0.904 263 L HN 0.367 nan 8.230 nan 0.000 0.435 264 A N 0.157 122.792 122.820 -0.308 0.000 1.865 264 A HA -0.288 4.054 4.320 0.036 0.000 0.217 264 A C 2.379 179.916 177.584 -0.079 0.000 1.191 264 A CA 2.165 54.131 52.037 -0.119 0.000 0.623 264 A CB -0.479 18.537 19.000 0.027 0.000 0.826 264 A HN 0.311 nan 8.150 nan 0.000 0.444 265 K N -0.624 119.719 120.400 -0.095 0.000 2.148 265 K HA 0.011 4.352 4.320 0.036 0.000 0.204 265 K C 2.137 178.667 176.600 -0.116 0.000 1.050 265 K CA 0.945 57.185 56.287 -0.078 0.000 0.942 265 K CB -0.272 32.191 32.500 -0.062 0.000 0.724 265 K HN 0.402 nan 8.250 nan 0.000 0.446 266 A N 0.426 123.120 122.820 -0.210 0.000 1.858 266 A HA -0.173 4.168 4.320 0.036 0.000 0.216 266 A C 1.848 179.287 177.584 -0.241 0.000 1.190 266 A CA 1.365 53.234 52.037 -0.281 0.000 0.617 266 A CB -0.914 17.816 19.000 -0.450 0.000 0.827 266 A HN 0.362 nan 8.150 nan 0.000 0.443 267 Y N 0.139 120.344 120.300 -0.157 0.000 2.224 267 Y HA -0.131 4.441 4.550 0.035 0.000 0.289 267 Y C 3.159 178.999 175.900 -0.100 0.000 1.146 267 Y CA 0.984 59.008 58.100 -0.127 0.000 1.182 267 Y CB -0.809 37.562 38.460 -0.149 0.000 0.983 267 Y HN 0.363 nan 8.280 nan 0.000 0.524 268 S N -0.034 115.695 115.700 0.047 0.000 2.348 268 S HA -0.156 4.336 4.470 0.036 0.000 0.221 268 S C 2.208 176.792 174.600 -0.028 0.000 1.033 268 S CA 1.695 59.890 58.200 -0.008 0.000 1.010 268 S CB -0.867 62.317 63.200 -0.026 0.000 0.891 268 S HN 0.321 nan 8.310 nan 0.000 0.442 269 V N -0.152 119.740 119.914 -0.036 0.000 3.078 269 V HA 0.061 4.202 4.120 0.036 0.000 0.265 269 V C 1.609 177.682 176.094 -0.036 0.000 1.122 269 V CA 1.501 63.780 62.300 -0.036 0.000 1.141 269 V CB -0.946 30.853 31.823 -0.041 0.000 0.735 269 V HN 0.524 nan 8.190 nan 0.000 0.498 270 Q N 0.690 120.472 119.800 -0.030 0.000 2.280 270 Q HA 0.365 4.726 4.340 0.036 0.000 0.201 270 Q C 1.658 177.654 176.000 -0.007 0.000 0.890 270 Q CA 0.455 56.245 55.803 -0.022 0.000 0.947 270 Q CB 0.697 29.428 28.738 -0.012 0.000 1.081 270 Q HN 0.891 nan 8.270 nan 0.000 0.502 271 G N 1.703 110.492 108.800 -0.019 0.000 2.159 271 G HA2 -0.238 3.743 3.960 0.036 0.000 0.256 271 G HA3 -0.238 3.743 3.960 0.036 0.000 0.256 271 G C 0.020 174.900 174.900 -0.033 0.000 0.977 271 G CA 0.234 45.312 45.100 -0.035 0.000 0.652 271 G HN 0.378 nan 8.290 nan 0.000 0.531 272 D N 0.816 121.218 120.400 0.002 0.000 2.688 272 D HA 0.218 4.879 4.640 0.036 0.000 0.228 272 D C 1.624 177.891 176.300 -0.055 0.000 1.116 272 D CA 0.042 54.041 54.000 -0.002 0.000 1.023 272 D CB -0.016 40.801 40.800 0.028 0.000 1.100 272 D HN 0.507 nan 8.370 nan 0.000 0.487 273 K N 1.228 121.534 120.400 -0.157 0.000 2.000 273 K HA -0.218 4.124 4.320 0.036 0.000 0.218 273 K C 1.493 177.883 176.600 -0.350 0.000 1.053 273 K CA 1.702 57.780 56.287 -0.349 0.000 0.946 273 K CB -0.076 32.047 32.500 -0.627 0.000 0.723 273 K HN 0.359 nan 8.250 nan 0.000 0.446 274 W N 0.495 121.783 121.300 -0.019 0.000 2.388 274 W HA -0.039 4.643 4.660 0.037 0.000 0.294 274 W C 2.570 179.074 176.519 -0.025 0.000 1.212 274 W CA 0.803 58.134 57.345 -0.023 0.000 1.271 274 W CB -0.158 29.284 29.460 -0.030 0.000 1.126 274 W HN 0.204 nan 8.180 nan 0.000 0.535 275 R N 0.865 121.442 120.500 0.128 0.000 2.092 275 R HA -0.129 4.232 4.340 0.036 0.000 0.231 275 R C 2.225 178.603 176.300 0.130 0.000 1.119 275 R CA 1.632 57.751 56.100 0.031 0.000 0.970 275 R CB -0.530 29.624 30.300 -0.243 0.000 0.864 275 R HN 0.136 nan 8.270 nan 0.000 0.440 276 A N 1.082 123.947 122.820 0.076 0.000 1.933 276 A HA -0.155 4.187 4.320 0.036 0.000 0.218 276 A C 2.015 179.672 177.584 0.121 0.000 1.175 276 A CA 1.134 53.243 52.037 0.119 0.000 0.628 276 A CB -0.508 18.516 19.000 0.040 0.000 0.814 276 A HN 0.394 nan 8.150 nan 0.000 0.444 277 L N 0.102 121.367 121.223 0.071 0.000 2.093 277 L HA 0.019 4.380 4.340 0.036 0.000 0.208 277 L C 2.309 179.245 176.870 0.111 0.000 1.085 277 L CA 2.120 57.001 54.840 0.069 0.000 0.755 277 L CB -0.970 41.154 42.059 0.107 0.000 0.904 277 L HN 0.283 nan 8.230 nan 0.000 0.435 278 G N -1.294 107.590 108.800 0.139 0.000 2.459 278 G HA2 -0.335 3.647 3.960 0.036 0.000 0.217 278 G HA3 -0.335 3.647 3.960 0.036 0.000 0.217 278 G C 1.379 176.291 174.900 0.019 0.000 1.183 278 G CA 1.138 46.274 45.100 0.059 0.000 0.776 278 G HN 0.470 nan 8.290 nan 0.000 0.552 279 Y N 1.417 121.728 120.300 0.019 0.000 2.224 279 Y HA 0.035 4.607 4.550 0.036 0.000 0.289 279 Y C 3.155 179.061 175.900 0.009 0.000 1.146 279 Y CA 0.785 58.901 58.100 0.026 0.000 1.182 279 Y CB -0.465 38.037 38.460 0.071 0.000 0.983 279 Y HN 0.275 nan 8.280 nan 0.000 0.524 280 A N 0.517 123.433 122.820 0.159 0.000 1.859 280 A HA -0.278 4.063 4.320 0.036 0.000 0.217 280 A C 2.197 179.801 177.584 0.032 0.000 1.198 280 A CA 2.273 54.353 52.037 0.071 0.000 0.629 280 A CB -0.636 18.379 19.000 0.025 0.000 0.830 280 A HN 0.439 nan 8.150 nan 0.000 0.446 281 K N -0.358 120.052 120.400 0.018 0.000 2.057 281 K HA -0.060 4.281 4.320 0.036 0.000 0.207 281 K C 2.306 178.888 176.600 -0.029 0.000 1.049 281 K CA 1.153 57.439 56.287 -0.001 0.000 0.931 281 K CB -0.363 32.139 32.500 0.003 0.000 0.714 281 K HN 0.458 nan 8.250 nan 0.000 0.440 282 A N 1.572 124.362 122.820 -0.051 0.000 1.877 282 A HA -0.146 4.196 4.320 0.036 0.000 0.216 282 A C 2.153 179.699 177.584 -0.063 0.000 1.186 282 A CA 1.300 53.282 52.037 -0.092 0.000 0.620 282 A CB -0.596 18.313 19.000 -0.152 0.000 0.822 282 A HN 0.174 nan 8.150 nan 0.000 0.443 283 I N 0.064 120.625 120.570 -0.015 0.000 2.226 283 I HA -0.257 3.934 4.170 0.036 0.000 0.245 283 I C 2.081 178.193 176.117 -0.009 0.000 1.100 283 I CA 1.125 62.425 61.300 0.001 0.000 1.374 283 I CB -0.479 37.545 38.000 0.039 0.000 1.057 283 I HN 0.339 nan 8.210 nan 0.000 0.413 284 N N 1.082 119.779 118.700 -0.005 0.000 2.223 284 N HA -0.134 4.627 4.740 0.036 0.000 0.185 284 N C 1.879 177.376 175.510 -0.022 0.000 1.016 284 N CA 1.551 54.599 53.050 -0.005 0.000 0.863 284 N CB -0.177 38.315 38.487 0.009 0.000 0.983 284 N HN 0.371 nan 8.380 nan 0.000 0.429 285 A N 1.633 124.424 122.820 -0.048 0.000 1.841 285 A HA -0.022 4.319 4.320 0.036 0.000 0.214 285 A C 2.297 179.834 177.584 -0.078 0.000 1.195 285 A CA 0.765 52.754 52.037 -0.080 0.000 0.611 285 A CB -0.890 18.029 19.000 -0.135 0.000 0.835 285 A HN 0.203 nan 8.150 nan 0.000 0.443 286 L N -0.787 120.380 121.223 -0.094 0.000 2.357 286 L HA -0.260 4.101 4.340 0.036 0.000 0.220 286 L C 2.394 179.298 176.870 0.056 0.000 1.123 286 L CA 1.559 56.365 54.840 -0.057 0.000 0.782 286 L CB -0.420 41.600 42.059 -0.064 0.000 0.910 286 L HN 0.442 nan 8.230 nan 0.000 0.442 287 K N -0.789 119.634 120.400 0.038 0.000 2.108 287 K HA 0.044 4.385 4.320 0.036 0.000 0.204 287 K C 1.951 178.598 176.600 0.077 0.000 1.036 287 K CA 0.881 57.194 56.287 0.044 0.000 0.965 287 K CB -0.075 32.430 32.500 0.008 0.000 0.804 287 K HN 0.002 nan 8.250 nan 0.000 0.454 288 S N 1.084 116.822 115.700 0.064 0.000 2.641 288 S HA -0.028 4.463 4.470 0.036 0.000 0.239 288 S C 0.269 174.974 174.600 0.174 0.000 0.972 288 S CA 0.331 58.577 58.200 0.077 0.000 0.954 288 S CB -0.416 62.800 63.200 0.027 0.000 0.767 288 S HN 0.120 nan 8.310 nan 0.000 0.539 289 F N 2.164 122.105 119.950 -0.016 0.000 2.284 289 F HA 0.323 4.871 4.527 0.035 0.000 0.297 289 F C 1.563 177.389 175.800 0.044 0.000 1.215 289 F CA -0.824 57.131 58.000 -0.074 0.000 1.120 289 F CB 0.520 39.438 39.000 -0.137 0.000 1.426 289 F HN 0.203 nan 8.300 nan 0.000 0.514 290 H N -1.364 117.411 119.070 -0.492 0.000 2.927 290 H HA 0.291 4.868 4.556 0.035 0.000 0.255 290 H C -0.669 174.351 175.328 -0.514 0.000 0.974 290 H CA 0.078 55.916 56.048 -0.350 0.000 1.199 290 H CB -0.182 29.341 29.762 -0.398 0.000 1.447 290 H HN 0.314 nan 8.280 nan 0.000 0.467 291 K N 0.015 120.058 120.400 -0.595 0.000 2.482 291 K HA 0.557 4.899 4.320 0.036 0.000 0.257 291 K C -3.303 173.302 176.600 0.009 0.000 0.969 291 K CA -2.427 53.702 56.287 -0.265 0.000 0.842 291 K CB 2.353 34.800 32.500 -0.089 0.000 1.359 291 K HN -0.204 nan 8.250 nan 0.000 0.441 292 P HA -0.010 nan 4.420 nan 0.000 0.267 292 P C -0.683 176.745 177.300 0.214 0.000 1.209 292 P CA -0.376 62.858 63.100 0.224 0.000 0.763 292 P CB 0.640 32.460 31.700 0.199 0.000 0.816 293 V N 4.294 124.343 119.914 0.226 0.000 2.450 293 V HA 0.005 4.146 4.120 0.036 0.000 0.281 293 V C 1.523 177.704 176.094 0.144 0.000 1.019 293 V CA 1.119 63.519 62.300 0.167 0.000 1.062 293 V CB 0.010 31.871 31.823 0.064 0.000 0.979 293 V HN 0.722 nan 8.190 nan 0.000 0.477 294 T N -0.181 114.448 114.554 0.125 0.000 2.971 294 T HA 0.162 4.533 4.350 0.036 0.000 0.252 294 T C 0.642 175.398 174.700 0.094 0.000 1.022 294 T CA 0.386 62.551 62.100 0.108 0.000 0.980 294 T CB 0.354 69.276 68.868 0.090 0.000 1.044 294 T HN 0.690 nan 8.240 nan 0.000 0.501 295 S N 0.147 115.899 115.700 0.086 0.000 2.526 295 S HA 0.490 4.981 4.470 0.036 0.000 0.293 295 S C 0.466 175.116 174.600 0.084 0.000 1.092 295 S CA -0.904 57.351 58.200 0.091 0.000 0.980 295 S CB 1.645 64.892 63.200 0.078 0.000 1.048 295 S HN 0.195 nan 8.310 nan 0.000 0.483 296 Y N 2.754 123.061 120.300 0.011 0.000 2.207 296 Y HA -0.086 4.485 4.550 0.036 0.000 0.287 296 Y C 2.782 178.676 175.900 -0.010 0.000 1.156 296 Y CA 2.837 60.935 58.100 -0.004 0.000 1.182 296 Y CB -0.940 37.518 38.460 -0.003 0.000 0.979 296 Y HN 0.858 nan 8.280 nan 0.000 0.521 297 Q N 0.819 120.572 119.800 -0.078 0.000 2.167 297 Q HA -0.174 4.187 4.340 0.036 0.000 0.202 297 Q C 2.150 178.059 176.000 -0.152 0.000 0.970 297 Q CA 1.687 57.401 55.803 -0.148 0.000 0.855 297 Q CB -0.926 27.819 28.738 0.011 0.000 0.911 297 Q HN 0.793 nan 8.270 nan 0.000 0.438 298 E N -0.749 119.403 120.200 -0.079 0.000 2.274 298 E HA 0.057 4.428 4.350 0.036 0.000 0.194 298 E C 2.059 178.574 176.600 -0.142 0.000 0.996 298 E CA 0.775 57.147 56.400 -0.047 0.000 0.840 298 E CB -0.126 29.600 29.700 0.043 0.000 0.772 298 E HN 0.654 nan 8.360 nan 0.000 0.491 299 A N 0.297 122.995 122.820 -0.204 0.000 1.843 299 A HA -0.140 4.201 4.320 0.036 0.000 0.213 299 A C 2.397 179.802 177.584 -0.298 0.000 1.202 299 A CA 1.110 52.994 52.037 -0.254 0.000 0.607 299 A CB -0.847 18.018 19.000 -0.225 0.000 0.847 299 A HN 0.511 nan 8.150 nan 0.000 0.445 300 C N 0.900 119.969 119.300 -0.386 0.000 2.403 300 C HA -0.094 4.387 4.460 0.036 0.000 0.282 300 C C 3.170 178.029 174.990 -0.219 0.000 1.297 300 C CA 1.342 60.164 59.018 -0.326 0.000 1.785 300 C CB -1.580 25.914 27.740 -0.410 0.000 1.963 300 C HN 0.762 nan 8.230 nan 0.000 0.507 301 S N 0.242 115.822 115.700 -0.199 0.000 2.481 301 S HA 0.095 4.586 4.470 0.036 0.000 0.231 301 S C 0.453 174.960 174.600 -0.154 0.000 0.996 301 S CA 0.593 58.712 58.200 -0.135 0.000 0.942 301 S CB -0.583 62.567 63.200 -0.083 0.000 0.768 301 S HN 0.648 nan 8.310 nan 0.000 0.520 302 I N 4.233 124.662 120.570 -0.235 0.000 2.325 302 I HA 0.281 4.472 4.170 0.036 0.000 0.291 302 I C -2.288 173.713 176.117 -0.194 0.000 1.019 302 I CA -2.647 58.486 61.300 -0.278 0.000 1.302 302 I CB 1.046 38.770 38.000 -0.460 0.000 1.401 302 I HN 0.013 nan 8.210 nan 0.000 0.485 303 P HA 0.063 nan 4.420 nan 0.000 0.267 303 P C 0.680 177.914 177.300 -0.109 0.000 1.209 303 P CA 0.526 63.565 63.100 -0.102 0.000 0.763 303 P CB 1.010 32.669 31.700 -0.068 0.000 0.816 304 G N 2.982 111.721 108.800 -0.101 0.000 2.211 304 G HA2 -0.158 3.823 3.960 0.036 0.000 0.201 304 G HA3 -0.158 3.823 3.960 0.036 0.000 0.201 304 G C -0.097 174.727 174.900 -0.128 0.000 0.997 304 G CA -0.414 44.627 45.100 -0.097 0.000 0.652 304 G HN 0.506 nan 8.290 nan 0.000 0.500 305 I N 1.747 122.228 120.570 -0.149 0.000 2.411 305 I HA 0.598 4.790 4.170 0.036 0.000 0.284 305 I C 0.890 176.914 176.117 -0.156 0.000 1.012 305 I CA -0.365 60.834 61.300 -0.168 0.000 1.119 305 I CB 1.546 39.424 38.000 -0.202 0.000 1.261 305 I HN 0.171 nan 8.210 nan 0.000 0.448 306 G N 3.022 111.742 108.800 -0.135 0.000 2.828 306 G HA2 0.495 4.476 3.960 0.036 0.000 0.244 306 G HA3 0.495 4.476 3.960 0.036 0.000 0.244 306 G C 0.895 175.746 174.900 -0.081 0.000 1.365 306 G CA 0.296 45.332 45.100 -0.107 0.000 1.041 306 G HN 0.536 nan 8.290 nan 0.000 0.560 307 K N -0.397 119.989 120.400 -0.023 0.000 2.015 307 K HA -0.157 4.185 4.320 0.036 0.000 0.216 307 K C 2.403 179.055 176.600 0.086 0.000 1.052 307 K CA 2.156 58.491 56.287 0.080 0.000 0.937 307 K CB -1.025 31.528 32.500 0.087 0.000 0.719 307 K HN 0.419 nan 8.250 nan 0.000 0.446 308 R N -0.842 119.669 120.500 0.019 0.000 2.122 308 R HA -0.131 4.230 4.340 0.036 0.000 0.236 308 R C 2.475 178.766 176.300 -0.015 0.000 1.129 308 R CA 2.002 58.103 56.100 0.002 0.000 0.925 308 R CB -0.796 29.483 30.300 -0.035 0.000 0.850 308 R HN 0.557 nan 8.270 nan 0.000 0.431 309 M N 0.521 120.069 119.600 -0.087 0.000 2.108 309 M HA -0.117 4.385 4.480 0.036 0.000 0.261 309 M C 2.164 178.434 176.300 -0.051 0.000 1.066 309 M CA 1.933 57.158 55.300 -0.125 0.000 1.107 309 M CB -0.616 31.865 32.600 -0.198 0.000 1.356 309 M HN 0.231 nan 8.290 nan 0.000 0.406 310 A N -0.576 122.226 122.820 -0.030 0.000 1.877 310 A HA -0.210 4.131 4.320 0.036 0.000 0.216 310 A C 2.011 179.713 177.584 0.198 0.000 1.186 310 A CA 2.017 54.063 52.037 0.015 0.000 0.620 310 A CB -0.942 17.956 19.000 -0.171 0.000 0.822 310 A HN 0.663 nan 8.150 nan 0.000 0.443 311 E N -0.299 120.041 120.200 0.233 0.000 2.265 311 E HA -0.160 4.211 4.350 0.036 0.000 0.196 311 E C 1.812 178.459 176.600 0.079 0.000 0.996 311 E CA 0.907 57.396 56.400 0.149 0.000 0.832 311 E CB -0.018 29.729 29.700 0.078 0.000 0.756 311 E HN 0.459 nan 8.360 nan 0.000 0.491 312 K N 0.522 120.959 120.400 0.062 0.000 2.044 312 K HA -0.024 4.318 4.320 0.036 0.000 0.204 312 K C 2.156 178.778 176.600 0.037 0.000 1.049 312 K CA 0.679 56.993 56.287 0.045 0.000 0.945 312 K CB -0.128 32.399 32.500 0.046 0.000 0.724 312 K HN 0.204 nan 8.250 nan 0.000 0.440 313 I N 1.854 122.443 120.570 0.032 0.000 2.286 313 I HA -0.266 3.925 4.170 0.036 0.000 0.248 313 I C 2.235 178.383 176.117 0.051 0.000 1.115 313 I CA 0.971 62.283 61.300 0.021 0.000 1.392 313 I CB -0.637 37.361 38.000 -0.004 0.000 1.065 313 I HN 0.078 nan 8.210 nan 0.000 0.418 314 I N -0.374 120.244 120.570 0.081 0.000 2.361 314 I HA -0.216 3.976 4.170 0.036 0.000 0.251 314 I C 2.301 178.454 176.117 0.059 0.000 1.133 314 I CA 1.512 62.861 61.300 0.083 0.000 1.413 314 I CB -0.986 37.067 38.000 0.089 0.000 1.073 314 I HN 0.206 nan 8.210 nan 0.000 0.424 315 E N 1.425 121.651 120.200 0.044 0.000 2.152 315 E HA -0.122 4.250 4.350 0.036 0.000 0.192 315 E C 2.397 179.022 176.600 0.040 0.000 0.983 315 E CA 1.526 57.945 56.400 0.032 0.000 0.818 315 E CB -0.113 29.594 29.700 0.013 0.000 0.758 315 E HN 0.607 nan 8.360 nan 0.000 0.467 316 I N 0.229 120.825 120.570 0.043 0.000 3.111 316 I HA 0.030 4.222 4.170 0.036 0.000 0.272 316 I C 1.988 178.173 176.117 0.114 0.000 1.268 316 I CA 0.938 62.276 61.300 0.063 0.000 1.467 316 I CB -0.643 37.376 38.000 0.032 0.000 1.087 316 I HN 0.138 nan 8.210 nan 0.000 0.467 317 L N -0.227 121.059 121.223 0.105 0.000 2.349 317 L HA 0.172 4.534 4.340 0.036 0.000 0.200 317 L C 3.065 179.988 176.870 0.089 0.000 1.064 317 L CA 1.180 56.094 54.840 0.124 0.000 0.821 317 L CB -0.734 41.399 42.059 0.123 0.000 1.027 317 L HN 0.497 nan 8.230 nan 0.000 0.476 318 E N 0.119 120.361 120.200 0.070 0.000 2.076 318 E HA -0.118 4.253 4.350 0.036 0.000 0.190 318 E C 2.157 178.790 176.600 0.055 0.000 0.979 318 E CA 1.650 58.083 56.400 0.055 0.000 0.807 318 E CB -0.488 29.237 29.700 0.043 0.000 0.761 318 E HN 0.408 nan 8.360 nan 0.000 0.454 319 S N -1.716 114.021 115.700 0.063 0.000 2.492 319 S HA 0.392 4.883 4.470 0.036 0.000 0.218 319 S C 1.982 176.642 174.600 0.100 0.000 1.016 319 S CA 0.597 58.842 58.200 0.074 0.000 0.916 319 S CB 0.752 63.995 63.200 0.073 0.000 0.791 319 S HN 1.267 nan 8.310 nan 0.000 0.513 320 G N 1.172 110.035 108.800 0.105 0.000 2.184 320 G HA2 -0.279 3.702 3.960 0.036 0.000 0.264 320 G HA3 -0.279 3.702 3.960 0.036 0.000 0.264 320 G C 0.022 175.029 174.900 0.179 0.000 0.975 320 G CA 0.812 45.986 45.100 0.125 0.000 0.642 320 G HN 0.707 nan 8.290 nan 0.000 0.536 321 H N -1.533 117.561 119.070 0.040 0.000 2.996 321 H HA 0.673 5.250 4.556 0.035 0.000 0.368 321 H C -1.229 174.116 175.328 0.028 0.000 1.185 321 H CA -0.917 55.148 56.048 0.029 0.000 1.160 321 H CB 1.405 31.176 29.762 0.015 0.000 1.820 321 H HN 0.452 nan 8.280 nan 0.000 0.547 322 L N 4.259 125.063 121.223 -0.698 0.000 2.265 322 L HA 0.525 4.887 4.340 0.036 0.000 0.289 322 L C 1.326 177.832 176.870 -0.607 0.000 1.033 322 L CA 0.231 54.795 54.840 -0.459 0.000 0.814 322 L CB 0.680 42.602 42.059 -0.229 0.000 1.203 322 L HN 0.907 nan 8.230 nan 0.000 0.423 323 R N 3.384 123.724 120.500 -0.267 0.000 2.293 323 R HA -0.129 4.233 4.340 0.036 0.000 0.219 323 R C 1.636 177.899 176.300 -0.061 0.000 1.091 323 R CA 1.731 57.759 56.100 -0.120 0.000 1.004 323 R CB -0.988 29.328 30.300 0.027 0.000 0.865 323 R HN 0.724 nan 8.270 nan 0.000 0.469 324 K N 0.577 120.949 120.400 -0.047 0.000 2.031 324 K HA 0.144 4.486 4.320 0.036 0.000 0.205 324 K C 1.853 178.430 176.600 -0.039 0.000 1.049 324 K CA 1.043 57.352 56.287 0.036 0.000 0.939 324 K CB -0.244 32.284 32.500 0.047 0.000 0.717 324 K HN 0.403 nan 8.250 nan 0.000 0.438 325 L N 1.066 122.226 121.223 -0.105 0.000 2.551 325 L HA -0.156 4.205 4.340 0.036 0.000 0.230 325 L C 0.741 177.563 176.870 -0.080 0.000 1.163 325 L CA 0.938 55.724 54.840 -0.090 0.000 0.826 325 L CB -0.327 41.694 42.059 -0.062 0.000 0.943 325 L HN 0.235 nan 8.230 nan 0.000 0.452 326 D N -2.023 118.291 120.400 -0.142 0.000 2.379 326 D HA 0.006 4.667 4.640 0.036 0.000 0.208 326 D C 1.337 177.458 176.300 -0.297 0.000 1.065 326 D CA 0.440 54.317 54.000 -0.205 0.000 0.848 326 D CB 0.318 40.978 40.800 -0.234 0.000 0.949 326 D HN 0.386 nan 8.370 nan 0.000 0.509 327 H N 0.114 119.172 119.070 -0.019 0.000 2.594 327 H HA 0.267 4.845 4.556 0.036 0.000 0.279 327 H C 0.721 176.018 175.328 -0.050 0.000 1.042 327 H CA -0.168 55.866 56.048 -0.023 0.000 1.177 327 H CB 1.177 30.931 29.762 -0.012 0.000 1.524 327 H HN 0.107 nan 8.280 nan 0.000 0.537 328 I N 1.441 122.007 120.570 -0.006 0.000 2.588 328 I HA -0.063 4.128 4.170 0.036 0.000 0.283 328 I C 1.119 177.197 176.117 -0.065 0.000 1.119 328 I CA -0.050 61.202 61.300 -0.079 0.000 1.419 328 I CB 0.732 38.646 38.000 -0.144 0.000 1.394 328 I HN 0.024 nan 8.210 nan 0.000 0.562 329 S N 4.353 120.004 115.700 -0.082 0.000 2.573 329 S HA -0.079 4.412 4.470 0.036 0.000 0.297 329 S C 1.364 175.907 174.600 -0.095 0.000 1.280 329 S CA -0.221 57.930 58.200 -0.082 0.000 1.061 329 S CB 0.334 63.464 63.200 -0.117 0.000 0.812 329 S HN 0.735 nan 8.310 nan 0.000 0.500 330 E N 2.921 123.085 120.200 -0.060 0.000 2.409 330 E HA -0.085 4.286 4.350 0.036 0.000 0.198 330 E C 1.640 178.195 176.600 -0.074 0.000 1.024 330 E CA 1.070 57.447 56.400 -0.038 0.000 0.861 330 E CB -0.231 29.481 29.700 0.019 0.000 0.788 330 E HN 0.687 nan 8.360 nan 0.000 0.521 331 S N 0.617 116.187 115.700 -0.218 0.000 2.461 331 S HA -0.061 4.430 4.470 0.036 0.000 0.228 331 S C 2.042 176.425 174.600 -0.361 0.000 1.005 331 S CA 0.530 58.412 58.200 -0.530 0.000 0.942 331 S CB -0.368 62.112 63.200 -1.201 0.000 0.776 331 S HN 0.159 nan 8.310 nan 0.000 0.514 332 V N 3.459 123.228 119.914 -0.241 0.000 2.250 332 V HA -0.162 3.979 4.120 0.036 0.000 0.250 332 V C -0.183 175.829 176.094 -0.137 0.000 1.060 332 V CA 2.387 64.579 62.300 -0.180 0.000 1.030 332 V CB -1.938 29.791 31.823 -0.157 0.000 0.643 332 V HN 0.391 nan 8.190 nan 0.000 0.445 333 P HA -0.115 nan 4.420 nan 0.000 0.215 333 P C 1.910 179.145 177.300 -0.107 0.000 1.153 333 P CA 1.379 64.432 63.100 -0.078 0.000 0.853 333 P CB -0.088 31.579 31.700 -0.054 0.000 0.788 334 V N -0.732 119.090 119.914 -0.153 0.000 2.427 334 V HA -0.198 3.944 4.120 0.036 0.000 0.248 334 V C 2.404 178.241 176.094 -0.428 0.000 1.051 334 V CA 1.504 63.611 62.300 -0.322 0.000 1.048 334 V CB -1.203 30.509 31.823 -0.186 0.000 0.666 334 V HN 0.078 nan 8.190 nan 0.000 0.456 335 L N -0.074 121.016 121.223 -0.222 0.000 2.083 335 L HA -0.206 4.156 4.340 0.036 0.000 0.209 335 L C 2.581 179.466 176.870 0.025 0.000 1.083 335 L CA 1.978 56.776 54.840 -0.069 0.000 0.752 335 L CB -0.545 41.459 42.059 -0.090 0.000 0.899 335 L HN 0.447 nan 8.230 nan 0.000 0.433 336 E N 0.594 120.786 120.200 -0.014 0.000 2.072 336 E HA -0.262 4.109 4.350 0.036 0.000 0.191 336 E C 2.255 178.934 176.600 0.132 0.000 0.985 336 E CA 1.011 57.438 56.400 0.044 0.000 0.801 336 E CB 0.002 29.709 29.700 0.011 0.000 0.750 336 E HN 0.298 nan 8.360 nan 0.000 0.452 337 L N 0.385 121.667 121.223 0.099 0.000 2.012 337 L HA -0.163 4.199 4.340 0.036 0.000 0.210 337 L C 2.104 179.250 176.870 0.460 0.000 1.073 337 L CA 1.803 56.777 54.840 0.223 0.000 0.748 337 L CB -0.577 41.509 42.059 0.045 0.000 0.891 337 L HN 0.238 nan 8.230 nan 0.000 0.431 338 F N -0.529 119.571 119.950 0.250 0.000 2.146 338 F HA -0.200 4.347 4.527 0.034 0.000 0.298 338 F C 2.586 178.592 175.800 0.343 0.000 1.096 338 F CA 0.691 58.901 58.000 0.350 0.000 1.275 338 F CB -0.551 38.725 39.000 0.460 0.000 1.008 338 F HN 0.327 nan 8.300 nan 0.000 0.480 339 S N -0.507 115.443 115.700 0.416 0.000 2.555 339 S HA -0.083 4.408 4.470 0.036 0.000 0.230 339 S C 1.113 175.836 174.600 0.206 0.000 0.978 339 S CA 0.502 58.843 58.200 0.236 0.000 0.934 339 S CB -0.465 62.808 63.200 0.122 0.000 0.766 339 S HN 0.263 nan 8.310 nan 0.000 0.533 340 N N 1.134 120.010 118.700 0.293 0.000 2.398 340 N HA 0.306 5.067 4.740 0.036 0.000 0.188 340 N C -0.177 175.500 175.510 0.277 0.000 1.122 340 N CA 0.100 53.277 53.050 0.213 0.000 0.866 340 N CB -0.068 38.511 38.487 0.154 0.000 0.970 340 N HN 0.528 nan 8.380 nan 0.000 0.462 341 I N 0.539 121.371 120.570 0.436 0.000 2.416 341 I HA 0.038 4.230 4.170 0.036 0.000 0.288 341 I C 0.247 176.591 176.117 0.378 0.000 1.051 341 I CA -0.711 60.874 61.300 0.476 0.000 1.375 341 I CB 0.607 38.894 38.000 0.479 0.000 1.407 341 I HN 0.065 nan 8.210 nan 0.000 0.516 342 W N 7.058 128.521 121.300 0.272 0.000 2.397 342 W HA 0.331 5.017 4.660 0.043 0.000 0.327 342 W C 1.208 177.830 176.519 0.172 0.000 1.421 342 W CA 1.380 58.855 57.345 0.217 0.000 1.288 342 W CB 0.525 30.166 29.460 0.302 0.000 1.312 342 W HN 0.779 nan 8.180 nan 0.000 0.559 343 G N 3.078 111.771 108.800 -0.178 0.000 2.195 343 G HA2 -0.059 3.922 3.960 0.036 0.000 0.224 343 G HA3 -0.059 3.922 3.960 0.036 0.000 0.224 343 G C -0.272 174.592 174.900 -0.061 0.000 0.990 343 G CA -0.239 44.810 45.100 -0.084 0.000 0.639 343 G HN 1.231 nan 8.290 nan 0.000 0.514 344 A N 0.061 122.866 122.820 -0.026 0.000 2.331 344 A HA 0.930 5.272 4.320 0.036 0.000 0.320 344 A C 0.597 178.129 177.584 -0.088 0.000 1.138 344 A CA 0.749 52.745 52.037 -0.069 0.000 0.790 344 A CB 1.431 20.456 19.000 0.042 0.000 1.206 344 A HN 1.641 nan 8.150 nan 0.000 0.470 345 G N -0.058 108.660 108.800 -0.137 0.000 3.107 345 G HA2 0.458 4.439 3.960 0.036 0.000 0.232 345 G HA3 0.458 4.439 3.960 0.036 0.000 0.232 345 G C 0.750 175.602 174.900 -0.080 0.000 1.339 345 G CA 0.524 45.561 45.100 -0.105 0.000 1.033 345 G HN 0.507 nan 8.290 nan 0.000 0.567 346 T N 0.747 115.262 114.554 -0.066 0.000 2.720 346 T HA -0.103 4.268 4.350 0.036 0.000 0.268 346 T C 2.432 177.097 174.700 -0.060 0.000 1.037 346 T CA 1.357 63.430 62.100 -0.045 0.000 1.144 346 T CB -0.118 68.722 68.868 -0.047 0.000 0.864 346 T HN 0.233 nan 8.240 nan 0.000 0.444 347 K N 0.983 121.329 120.400 -0.090 0.000 2.026 347 K HA -0.024 4.318 4.320 0.036 0.000 0.208 347 K C 2.555 179.054 176.600 -0.168 0.000 1.048 347 K CA 1.341 57.567 56.287 -0.102 0.000 0.929 347 K CB -1.142 31.298 32.500 -0.101 0.000 0.713 347 K HN 0.339 nan 8.250 nan 0.000 0.439 348 T N 1.558 115.944 114.554 -0.280 0.000 2.777 348 T HA -0.092 4.280 4.350 0.036 0.000 0.266 348 T C 1.999 176.357 174.700 -0.569 0.000 1.040 348 T CA 1.445 63.195 62.100 -0.584 0.000 1.141 348 T CB -0.251 68.143 68.868 -0.790 0.000 0.868 348 T HN 0.329 nan 8.240 nan 0.000 0.444 349 A N 1.534 124.240 122.820 -0.190 0.000 1.883 349 A HA -0.204 4.137 4.320 0.036 0.000 0.217 349 A C 2.294 180.070 177.584 0.321 0.000 1.186 349 A CA 1.675 53.863 52.037 0.253 0.000 0.624 349 A CB -0.712 18.455 19.000 0.278 0.000 0.822 349 A HN 0.549 nan 8.150 nan 0.000 0.444 350 Q N -1.404 118.472 119.800 0.127 0.000 2.124 350 Q HA -0.155 4.206 4.340 0.036 0.000 0.202 350 Q C 2.213 178.311 176.000 0.164 0.000 0.977 350 Q CA 1.580 57.463 55.803 0.133 0.000 0.850 350 Q CB -0.260 28.501 28.738 0.038 0.000 0.901 350 Q HN 0.811 nan 8.270 nan 0.000 0.429 351 M N -0.382 119.250 119.600 0.053 0.000 2.086 351 M HA -0.184 4.317 4.480 0.036 0.000 0.261 351 M C 1.337 177.745 176.300 0.180 0.000 1.067 351 M CA 1.525 56.850 55.300 0.041 0.000 1.116 351 M CB -0.074 32.474 32.600 -0.086 0.000 1.348 351 M HN 0.286 nan 8.290 nan 0.000 0.407 352 W N -0.114 121.282 121.300 0.161 0.000 2.338 352 W HA -0.229 4.452 4.660 0.034 0.000 0.304 352 W C 2.339 178.978 176.519 0.201 0.000 1.212 352 W CA 1.186 58.650 57.345 0.198 0.000 1.264 352 W CB -1.627 27.942 29.460 0.181 0.000 1.142 352 W HN 0.392 nan 8.180 nan 0.000 0.512 353 Y N 1.324 121.920 120.300 0.494 0.000 2.181 353 Y HA -0.279 4.292 4.550 0.035 0.000 0.288 353 Y C 2.789 178.752 175.900 0.105 0.000 1.146 353 Y CA 2.514 60.804 58.100 0.316 0.000 1.164 353 Y CB -0.663 37.927 38.460 0.217 0.000 0.982 353 Y HN -0.147 nan 8.280 nan 0.000 0.515 354 Q N 0.635 120.566 119.800 0.219 0.000 2.226 354 Q HA -0.213 4.148 4.340 0.036 0.000 0.204 354 Q C 1.592 177.539 176.000 -0.088 0.000 0.975 354 Q CA 1.739 57.589 55.803 0.079 0.000 0.866 354 Q CB -0.175 28.617 28.738 0.090 0.000 0.915 354 Q HN 0.677 nan 8.270 nan 0.000 0.440 355 Q N -1.431 118.258 119.800 -0.185 0.000 2.482 355 Q HA 0.079 4.440 4.340 0.036 0.000 0.209 355 Q C 0.746 176.380 176.000 -0.612 0.000 0.961 355 Q CA 0.514 56.069 55.803 -0.413 0.000 0.945 355 Q CB 0.337 28.732 28.738 -0.572 0.000 1.012 355 Q HN 0.576 nan 8.270 nan 0.000 0.515 356 G N 0.447 108.972 108.800 -0.459 0.000 2.176 356 G HA2 -0.254 3.728 3.960 0.036 0.000 0.232 356 G HA3 -0.254 3.728 3.960 0.036 0.000 0.232 356 G C -0.059 174.720 174.900 -0.202 0.000 0.986 356 G CA -0.547 44.339 45.100 -0.356 0.000 0.643 356 G HN 0.339 nan 8.290 nan 0.000 0.522 357 F N 0.531 120.477 119.950 -0.007 0.000 2.443 357 F HA 0.561 5.110 4.527 0.037 0.000 0.353 357 F C 1.694 177.622 175.800 0.213 0.000 1.101 357 F CA -0.802 57.244 58.000 0.078 0.000 1.226 357 F CB 0.791 39.797 39.000 0.011 0.000 1.140 357 F HN -0.135 nan 8.300 nan 0.000 0.557 358 R N 0.691 121.416 120.500 0.374 0.000 2.521 358 R HA 0.138 4.499 4.340 0.036 0.000 0.289 358 R C -0.249 176.150 176.300 0.166 0.000 0.936 358 R CA 0.195 56.403 56.100 0.179 0.000 1.089 358 R CB 0.683 31.006 30.300 0.039 0.000 1.348 358 R HN 0.670 nan 8.270 nan 0.000 0.536 359 S N -1.342 114.519 115.700 0.269 0.000 2.685 359 S HA 0.410 4.902 4.470 0.036 0.000 0.282 359 S C 0.841 175.525 174.600 0.140 0.000 1.159 359 S CA -0.821 57.477 58.200 0.164 0.000 0.833 359 S CB 1.268 64.488 63.200 0.034 0.000 1.151 359 S HN -0.031 nan 8.310 nan 0.000 0.485 360 L N 0.437 121.657 121.223 -0.004 0.000 2.275 360 L HA 0.023 4.384 4.340 0.036 0.000 0.215 360 L C 2.668 179.395 176.870 -0.237 0.000 1.119 360 L CA 1.527 56.258 54.840 -0.181 0.000 0.790 360 L CB -0.544 41.336 42.059 -0.299 0.000 0.919 360 L HN 0.859 nan 8.230 nan 0.000 0.443 361 E N 0.802 120.901 120.200 -0.167 0.000 2.072 361 E HA -0.212 4.159 4.350 0.036 0.000 0.191 361 E C 1.633 178.089 176.600 -0.241 0.000 0.985 361 E CA 1.468 57.763 56.400 -0.175 0.000 0.801 361 E CB -0.010 29.623 29.700 -0.112 0.000 0.750 361 E HN 0.304 nan 8.360 nan 0.000 0.452 362 D N 0.178 120.440 120.400 -0.231 0.000 2.104 362 D HA -0.154 4.507 4.640 0.036 0.000 0.194 362 D C 1.894 177.732 176.300 -0.769 0.000 0.994 362 D CA 1.058 54.842 54.000 -0.359 0.000 0.830 362 D CB -0.166 40.548 40.800 -0.144 0.000 0.959 362 D HN 0.239 nan 8.370 nan 0.000 0.452 363 I N 0.798 120.897 120.570 -0.786 0.000 2.142 363 I HA -0.207 3.985 4.170 0.036 0.000 0.240 363 I C 2.495 178.178 176.117 -0.724 0.000 1.078 363 I CA 0.949 61.619 61.300 -1.050 0.000 1.343 363 I CB -1.031 36.333 38.000 -1.059 0.000 1.046 363 I HN 0.068 nan 8.210 nan 0.000 0.405 364 R N 1.197 121.402 120.500 -0.491 0.000 2.096 364 R HA -0.199 4.162 4.340 0.036 0.000 0.240 364 R C 2.453 178.569 176.300 -0.306 0.000 1.139 364 R CA 2.551 58.446 56.100 -0.341 0.000 0.952 364 R CB -0.085 30.062 30.300 -0.255 0.000 0.854 364 R HN 0.521 nan 8.270 nan 0.000 0.436 365 S N -1.248 114.264 115.700 -0.314 0.000 2.458 365 S HA -0.002 4.490 4.470 0.036 0.000 0.223 365 S C 1.536 175.978 174.600 -0.264 0.000 1.019 365 S CA 0.293 58.347 58.200 -0.243 0.000 0.937 365 S CB 0.371 63.460 63.200 -0.184 0.000 0.788 365 S HN 0.487 nan 8.310 nan 0.000 0.511 366 Q N 0.271 119.812 119.800 -0.431 0.000 2.342 366 Q HA 0.504 4.865 4.340 0.036 0.000 0.261 366 Q C 0.600 176.341 176.000 -0.432 0.000 0.841 366 Q CA 0.243 55.819 55.803 -0.378 0.000 0.969 366 Q CB 0.604 29.162 28.738 -0.299 0.000 1.136 366 Q HN 0.565 nan 8.270 nan 0.000 0.528 367 A N 1.290 123.618 122.820 -0.821 0.000 2.386 367 A HA 0.337 4.679 4.320 0.036 0.000 0.248 367 A C 0.014 177.499 177.584 -0.165 0.000 1.082 367 A CA -0.124 51.570 52.037 -0.572 0.000 0.789 367 A CB 0.790 19.067 19.000 -1.205 0.000 1.025 367 A HN 0.092 nan 8.150 nan 0.000 0.490 368 S N 0.833 116.609 115.700 0.127 0.000 2.489 368 S HA 0.564 5.056 4.470 0.036 0.000 0.277 368 S C -0.538 174.212 174.600 0.251 0.000 1.230 368 S CA -0.408 57.888 58.200 0.160 0.000 1.053 368 S CB -0.574 62.746 63.200 0.200 0.000 0.955 368 S HN 0.486 nan 8.310 nan 0.000 0.488 369 L N 4.206 125.517 121.223 0.146 0.000 2.362 369 L HA 0.509 4.870 4.340 0.036 0.000 0.271 369 L C 0.762 177.716 176.870 0.140 0.000 1.002 369 L CA -0.929 54.026 54.840 0.192 0.000 0.818 369 L CB 2.388 44.496 42.059 0.082 0.000 1.298 369 L HN 0.731 nan 8.230 nan 0.000 0.420 370 T N -2.596 112.052 114.554 0.157 0.000 2.754 370 T HA 0.118 4.489 4.350 0.036 0.000 0.286 370 T C 1.086 175.851 174.700 0.108 0.000 0.997 370 T CA -0.339 61.829 62.100 0.113 0.000 0.982 370 T CB 0.997 69.930 68.868 0.109 0.000 1.027 370 T HN 0.621 nan 8.240 nan 0.000 0.529 371 T N 0.784 115.393 114.554 0.090 0.000 2.788 371 T HA -0.124 4.248 4.350 0.036 0.000 0.268 371 T C 2.139 176.905 174.700 0.109 0.000 1.044 371 T CA 1.586 63.733 62.100 0.078 0.000 1.139 371 T CB -0.315 68.589 68.868 0.061 0.000 0.867 371 T HN 0.659 nan 8.240 nan 0.000 0.454 372 Q N 0.907 120.804 119.800 0.162 0.000 2.046 372 Q HA -0.119 4.242 4.340 0.036 0.000 0.200 372 Q C 2.559 178.740 176.000 0.300 0.000 0.975 372 Q CA 1.237 57.193 55.803 0.255 0.000 0.836 372 Q CB -0.246 28.749 28.738 0.428 0.000 0.896 372 Q HN 0.576 nan 8.270 nan 0.000 0.428 373 Q N 0.293 120.254 119.800 0.269 0.000 2.135 373 Q HA -0.168 4.193 4.340 0.036 0.000 0.204 373 Q C 2.102 178.212 176.000 0.184 0.000 0.981 373 Q CA 1.389 57.357 55.803 0.275 0.000 0.856 373 Q CB -0.215 28.698 28.738 0.293 0.000 0.902 373 Q HN 0.411 nan 8.270 nan 0.000 0.425 374 A N 0.560 123.446 122.820 0.109 0.000 1.933 374 A HA -0.163 4.178 4.320 0.036 0.000 0.218 374 A C 1.987 179.561 177.584 -0.017 0.000 1.175 374 A CA 1.109 53.159 52.037 0.021 0.000 0.628 374 A CB -0.512 18.488 19.000 -0.000 0.000 0.814 374 A HN 0.323 nan 8.150 nan 0.000 0.444 375 I N -0.467 120.120 120.570 0.029 0.000 2.252 375 I HA -0.152 4.040 4.170 0.036 0.000 0.245 375 I C 2.686 178.811 176.117 0.014 0.000 1.102 375 I CA 0.993 62.290 61.300 -0.005 0.000 1.385 375 I CB -0.575 37.468 38.000 0.072 0.000 1.064 375 I HN 0.391 nan 8.210 nan 0.000 0.414 376 G N 1.147 110.062 108.800 0.192 0.000 2.418 376 G HA2 -0.260 3.722 3.960 0.036 0.000 0.217 376 G HA3 -0.260 3.722 3.960 0.036 0.000 0.217 376 G C 1.646 176.617 174.900 0.118 0.000 1.158 376 G CA 0.589 45.868 45.100 0.299 0.000 0.771 376 G HN 0.246 nan 8.290 nan 0.000 0.545 377 L N 0.947 122.224 121.223 0.089 0.000 2.046 377 L HA 0.083 4.444 4.340 0.036 0.000 0.208 377 L C 2.648 179.459 176.870 -0.099 0.000 1.077 377 L CA 2.508 57.369 54.840 0.036 0.000 0.747 377 L CB -0.572 41.455 42.059 -0.052 0.000 0.896 377 L HN 0.291 nan 8.230 nan 0.000 0.432 378 K N -1.620 118.628 120.400 -0.253 0.000 2.152 378 K HA -0.191 4.151 4.320 0.036 0.000 0.206 378 K C 0.693 176.928 176.600 -0.609 0.000 1.048 378 K CA 1.497 57.514 56.287 -0.449 0.000 0.933 378 K CB -0.126 32.013 32.500 -0.601 0.000 0.721 378 K HN 0.526 nan 8.250 nan 0.000 0.447 379 H N -0.901 117.915 119.070 -0.424 0.000 2.469 379 H HA 0.013 4.597 4.556 0.047 0.000 0.286 379 H C 0.338 175.353 175.328 -0.522 0.000 1.106 379 H CA -0.317 55.332 56.048 -0.665 0.000 1.055 379 H CB -0.063 28.836 29.762 -1.438 0.000 1.618 379 H HN 0.239 nan 8.280 nan 0.000 0.559 380 Y N 2.080 122.246 120.300 -0.224 0.000 2.040 380 Y HA -0.356 4.217 4.550 0.037 0.000 0.275 380 Y C 2.365 178.278 175.900 0.022 0.000 1.171 380 Y CA 2.249 60.316 58.100 -0.054 0.000 1.123 380 Y CB -0.020 38.429 38.460 -0.017 0.000 0.963 380 Y HN 0.095 nan 8.280 nan 0.000 0.493 381 S N -0.049 115.733 115.700 0.137 0.000 2.356 381 S HA -0.193 4.298 4.470 0.036 0.000 0.223 381 S C 1.596 176.228 174.600 0.054 0.000 1.032 381 S CA 1.328 59.580 58.200 0.085 0.000 1.005 381 S CB -0.471 62.801 63.200 0.120 0.000 0.867 381 S HN 0.519 nan 8.310 nan 0.000 0.449 382 D N 0.817 121.257 120.400 0.067 0.000 2.123 382 D HA -0.066 4.595 4.640 0.036 0.000 0.196 382 D C 1.394 177.857 176.300 0.272 0.000 0.992 382 D CA 0.909 54.990 54.000 0.135 0.000 0.833 382 D CB -0.291 40.591 40.800 0.136 0.000 0.954 382 D HN 0.287 nan 8.370 nan 0.000 0.455 383 F N 0.172 120.131 119.950 0.015 0.000 2.546 383 F HA 0.058 4.598 4.527 0.021 0.000 0.298 383 F C 2.080 177.862 175.800 -0.028 0.000 1.120 383 F CA 0.227 58.227 58.000 -0.000 0.000 1.456 383 F CB -0.615 38.408 39.000 0.037 0.000 1.088 383 F HN 0.009 nan 8.300 nan 0.000 0.572 384 L N -1.114 120.176 121.223 0.111 0.000 2.585 384 L HA 0.081 4.442 4.340 0.036 0.000 0.226 384 L C 0.672 177.570 176.870 0.046 0.000 1.113 384 L CA 0.193 55.048 54.840 0.026 0.000 0.876 384 L CB -0.035 41.985 42.059 -0.065 0.000 1.072 384 L HN -0.190 nan 8.230 nan 0.000 0.468 385 E N 0.952 121.197 120.200 0.074 0.000 2.248 385 E HA 0.381 4.752 4.350 0.036 0.000 0.272 385 E C -0.409 176.224 176.600 0.055 0.000 1.008 385 E CA -0.349 56.088 56.400 0.061 0.000 0.856 385 E CB 1.488 31.229 29.700 0.069 0.000 1.120 385 E HN 0.098 nan 8.360 nan 0.000 0.397 386 R N 1.538 122.063 120.500 0.042 0.000 2.460 386 R HA 0.429 4.790 4.340 0.036 0.000 0.303 386 R C 0.436 176.758 176.300 0.036 0.000 0.968 386 R CA -0.546 55.574 56.100 0.034 0.000 0.889 386 R CB 1.403 31.719 30.300 0.027 0.000 1.123 386 R HN 0.491 nan 8.270 nan 0.000 0.455 387 M N 1.252 120.873 119.600 0.036 0.000 2.291 387 M HA 0.532 5.033 4.480 0.036 0.000 0.324 387 M C -2.407 173.919 176.300 0.044 0.000 1.148 387 M CA -1.967 53.356 55.300 0.039 0.000 1.104 387 M CB 0.877 33.500 32.600 0.038 0.000 1.483 387 M HN 0.139 nan 8.290 nan 0.000 0.467 388 P HA 0.147 nan 4.420 nan 0.000 0.271 388 P C -0.056 177.285 177.300 0.069 0.000 1.218 388 P CA -0.248 62.879 63.100 0.046 0.000 0.780 388 P CB 0.585 32.309 31.700 0.039 0.000 0.901 389 R N 2.662 123.207 120.500 0.074 0.000 2.103 389 R HA -0.254 4.107 4.340 0.036 0.000 0.242 389 R C 1.822 178.225 176.300 0.172 0.000 1.142 389 R CA 1.957 58.135 56.100 0.130 0.000 0.960 389 R CB -0.312 30.022 30.300 0.057 0.000 0.858 389 R HN 0.540 nan 8.270 nan 0.000 0.439 390 E N 0.140 120.403 120.200 0.104 0.000 2.118 390 E HA -0.257 4.114 4.350 0.036 0.000 0.195 390 E C 1.802 178.447 176.600 0.075 0.000 0.992 390 E CA 1.564 58.018 56.400 0.090 0.000 0.804 390 E CB 0.006 29.739 29.700 0.054 0.000 0.741 390 E HN 0.461 nan 8.360 nan 0.000 0.458 391 E N -0.408 119.830 120.200 0.064 0.000 2.106 391 E HA -0.170 4.202 4.350 0.036 0.000 0.192 391 E C 1.933 178.554 176.600 0.035 0.000 0.984 391 E CA 0.775 57.204 56.400 0.047 0.000 0.806 391 E CB -0.088 29.639 29.700 0.044 0.000 0.750 391 E HN 0.326 nan 8.360 nan 0.000 0.458 392 A N 0.429 123.275 122.820 0.044 0.000 1.908 392 A HA -0.206 4.136 4.320 0.036 0.000 0.218 392 A C 2.371 179.848 177.584 -0.179 0.000 1.181 392 A CA 2.145 54.158 52.037 -0.039 0.000 0.627 392 A CB -1.076 17.953 19.000 0.050 0.000 0.818 392 A HN 0.322 nan 8.150 nan 0.000 0.445 393 T N 0.225 114.732 114.554 -0.078 0.000 2.684 393 T HA -0.182 4.189 4.350 0.036 0.000 0.267 393 T C 1.731 176.382 174.700 -0.082 0.000 1.036 393 T CA 1.781 63.822 62.100 -0.098 0.000 1.148 393 T CB -0.356 68.573 68.868 0.102 0.000 0.863 393 T HN 0.692 nan 8.240 nan 0.000 0.436 394 E N 0.516 120.698 120.200 -0.030 0.000 2.077 394 E HA -0.065 4.306 4.350 0.036 0.000 0.193 394 E C 2.227 178.798 176.600 -0.048 0.000 0.989 394 E CA 0.938 57.319 56.400 -0.031 0.000 0.800 394 E CB -0.293 29.408 29.700 0.001 0.000 0.746 394 E HN 0.480 nan 8.360 nan 0.000 0.452 395 I N 1.287 121.856 120.570 -0.003 0.000 2.252 395 I HA -0.230 3.962 4.170 0.036 0.000 0.245 395 I C 2.771 178.878 176.117 -0.017 0.000 1.102 395 I CA 0.966 62.315 61.300 0.080 0.000 1.385 395 I CB -0.231 37.872 38.000 0.171 0.000 1.064 395 I HN 0.127 nan 8.210 nan 0.000 0.414 396 E N 0.861 121.001 120.200 -0.100 0.000 2.077 396 E HA -0.250 4.121 4.350 0.036 0.000 0.193 396 E C 2.051 178.585 176.600 -0.110 0.000 0.989 396 E CA 1.302 57.624 56.400 -0.131 0.000 0.800 396 E CB 0.035 29.566 29.700 -0.282 0.000 0.746 396 E HN 0.453 nan 8.360 nan 0.000 0.452 397 Q N -0.100 119.630 119.800 -0.116 0.000 2.167 397 Q HA -0.064 4.297 4.340 0.036 0.000 0.202 397 Q C 2.180 178.094 176.000 -0.144 0.000 0.970 397 Q CA 1.481 57.221 55.803 -0.106 0.000 0.855 397 Q CB -0.521 28.167 28.738 -0.084 0.000 0.911 397 Q HN 0.294 nan 8.270 nan 0.000 0.438 398 T N 0.742 115.171 114.554 -0.209 0.000 2.821 398 T HA -0.069 4.303 4.350 0.036 0.000 0.267 398 T C 2.065 176.589 174.700 -0.294 0.000 1.046 398 T CA 1.116 63.005 62.100 -0.352 0.000 1.139 398 T CB -0.075 68.348 68.868 -0.742 0.000 0.871 398 T HN 0.032 nan 8.240 nan 0.000 0.454 399 V N 1.266 121.069 119.914 -0.186 0.000 2.323 399 V HA -0.167 3.974 4.120 0.036 0.000 0.244 399 V C 2.624 178.669 176.094 -0.081 0.000 1.041 399 V CA 1.689 63.943 62.300 -0.076 0.000 1.025 399 V CB -0.665 31.172 31.823 0.023 0.000 0.656 399 V HN 0.457 nan 8.190 nan 0.000 0.451 400 Q N 0.585 120.331 119.800 -0.089 0.000 2.030 400 Q HA -0.312 4.049 4.340 0.036 0.000 0.204 400 Q C 2.387 178.309 176.000 -0.129 0.000 0.986 400 Q CA 2.496 58.239 55.803 -0.099 0.000 0.843 400 Q CB -0.250 28.439 28.738 -0.083 0.000 0.904 400 Q HN 0.616 nan 8.270 nan 0.000 0.420 401 K N -0.421 119.905 120.400 -0.123 0.000 2.063 401 K HA -0.190 4.151 4.320 0.036 0.000 0.208 401 K C 1.894 178.420 176.600 -0.123 0.000 1.048 401 K CA 1.349 57.564 56.287 -0.120 0.000 0.928 401 K CB -0.277 32.157 32.500 -0.111 0.000 0.713 401 K HN 0.295 nan 8.250 nan 0.000 0.442 402 A N 0.750 123.504 122.820 -0.108 0.000 1.930 402 A HA -0.033 4.308 4.320 0.036 0.000 0.217 402 A C 2.262 179.780 177.584 -0.110 0.000 1.175 402 A CA 1.681 53.691 52.037 -0.044 0.000 0.627 402 A CB -0.597 18.404 19.000 0.001 0.000 0.815 402 A HN 0.506 nan 8.150 nan 0.000 0.443 403 A N -0.611 122.064 122.820 -0.241 0.000 1.874 403 A HA -0.113 4.229 4.320 0.036 0.000 0.214 403 A C 1.999 179.082 177.584 -0.835 0.000 1.189 403 A CA 1.282 52.969 52.037 -0.583 0.000 0.615 403 A CB -0.527 18.296 19.000 -0.296 0.000 0.830 403 A HN 0.586 nan 8.150 nan 0.000 0.443 404 Q N -0.276 119.263 119.800 -0.435 0.000 2.500 404 Q HA 0.044 4.406 4.340 0.036 0.000 0.213 404 Q C 2.051 177.873 176.000 -0.296 0.000 0.974 404 Q CA 0.574 56.175 55.803 -0.337 0.000 0.918 404 Q CB -0.302 28.313 28.738 -0.206 0.000 0.980 404 Q HN 0.693 nan 8.270 nan 0.000 0.505 405 A N 1.043 123.675 122.820 -0.314 0.000 1.897 405 A HA -0.129 4.212 4.320 0.036 0.000 0.215 405 A C 1.518 179.076 177.584 -0.043 0.000 1.181 405 A CA 0.975 52.939 52.037 -0.122 0.000 0.620 405 A CB -0.468 18.529 19.000 -0.005 0.000 0.821 405 A HN 0.525 nan 8.150 nan 0.000 0.443 406 F N -2.225 117.718 119.950 -0.012 0.000 2.664 406 F HA 0.458 5.005 4.527 0.033 0.000 0.303 406 F C 0.115 175.917 175.800 0.003 0.000 1.092 406 F CA -0.399 57.598 58.000 -0.006 0.000 1.305 406 F CB 0.075 39.072 39.000 -0.006 0.000 1.054 406 F HN 0.136 nan 8.300 nan 0.000 0.565 407 N N 0.772 119.362 118.700 -0.183 0.000 3.547 407 N HA -0.056 4.705 4.740 0.036 0.000 0.203 407 N C 0.425 175.847 175.510 -0.146 0.000 1.410 407 N CA 0.729 53.731 53.050 -0.079 0.000 0.811 407 N CB 0.765 39.264 38.487 0.020 0.000 1.665 407 N HN 0.108 nan 8.380 nan 0.000 0.686 408 S N 0.225 115.866 115.700 -0.099 0.000 2.500 408 S HA -0.049 4.443 4.470 0.036 0.000 0.239 408 S C 1.698 176.207 174.600 -0.151 0.000 0.989 408 S CA 1.316 59.445 58.200 -0.119 0.000 0.951 408 S CB -0.108 63.045 63.200 -0.078 0.000 0.759 408 S HN 0.512 nan 8.310 nan 0.000 0.523 409 G N 0.785 109.495 108.800 -0.150 0.000 2.712 409 G HA2 0.277 4.258 3.960 0.036 0.000 0.212 409 G HA3 0.277 4.258 3.960 0.036 0.000 0.212 409 G C 0.394 174.884 174.900 -0.683 0.000 1.142 409 G CA -0.417 44.463 45.100 -0.367 0.000 0.789 409 G HN 0.494 nan 8.290 nan 0.000 0.535 410 L N 1.182 122.167 121.223 -0.397 0.000 2.513 410 L HA 0.202 4.563 4.340 0.036 0.000 0.272 410 L C -0.122 176.592 176.870 -0.258 0.000 1.187 410 L CA -0.617 54.041 54.840 -0.304 0.000 0.895 410 L CB 1.044 42.989 42.059 -0.191 0.000 1.147 410 L HN 0.038 nan 8.230 nan 0.000 0.483 411 L N 4.811 125.897 121.223 -0.228 0.000 2.275 411 L HA 0.391 4.753 4.340 0.036 0.000 0.288 411 L C -0.740 176.094 176.870 -0.059 0.000 1.046 411 L CA 0.123 54.870 54.840 -0.154 0.000 0.805 411 L CB 1.030 42.968 42.059 -0.202 0.000 1.193 411 L HN 0.602 nan 8.230 nan 0.000 0.426 412 C N 4.816 124.100 119.300 -0.025 0.000 2.340 412 C HA 0.734 5.216 4.460 0.036 0.000 0.323 412 C C -0.399 174.632 174.990 0.069 0.000 1.260 412 C CA -1.024 58.009 59.018 0.024 0.000 1.464 412 C CB 1.060 28.790 27.740 -0.016 0.000 2.156 412 C HN 0.566 nan 8.230 nan 0.000 0.476 413 V N 3.018 123.013 119.914 0.135 0.000 2.483 413 V HA 0.659 4.800 4.120 0.036 0.000 0.297 413 V C 0.392 176.569 176.094 0.139 0.000 1.027 413 V CA -0.399 61.995 62.300 0.156 0.000 0.855 413 V CB 1.595 33.562 31.823 0.240 0.000 0.995 413 V HN 1.009 nan 8.190 nan 0.000 0.424 414 A N 3.888 126.758 122.820 0.084 0.000 2.395 414 A HA 0.488 4.830 4.320 0.036 0.000 0.286 414 A C 0.441 178.087 177.584 0.105 0.000 1.193 414 A CA -0.097 51.950 52.037 0.016 0.000 0.852 414 A CB -0.242 18.611 19.000 -0.245 0.000 1.118 414 A HN 0.929 nan 8.150 nan 0.000 0.524 415 C N 1.704 121.001 119.300 -0.005 0.000 2.030 415 C HA 0.880 5.361 4.460 0.036 0.000 0.143 415 C C 1.938 176.825 174.990 -0.171 0.000 2.898 415 C CA 0.524 59.496 59.018 -0.076 0.000 1.932 415 C CB -0.733 26.938 27.740 -0.116 0.000 2.700 415 C HN 1.651 nan 8.230 nan 0.000 0.308 416 G N 1.013 109.611 108.800 -0.336 0.000 2.581 416 G HA2 -0.326 3.656 3.960 0.036 0.000 0.291 416 G HA3 -0.326 3.656 3.960 0.036 0.000 0.291 416 G C 1.077 175.899 174.900 -0.129 0.000 1.277 416 G CA 1.426 46.355 45.100 -0.285 0.000 0.959 416 G HN 1.497 nan 8.290 nan 0.000 0.554 417 S N -1.395 114.252 115.700 -0.089 0.000 2.400 417 S HA -0.190 4.302 4.470 0.036 0.000 0.232 417 S C 2.008 176.596 174.600 -0.020 0.000 1.025 417 S CA 2.238 60.410 58.200 -0.047 0.000 0.993 417 S CB -0.447 62.737 63.200 -0.026 0.000 0.808 417 S HN 1.087 nan 8.310 nan 0.000 0.478 418 Y N 2.653 122.896 120.300 -0.095 0.000 2.097 418 Y HA -0.095 4.478 4.550 0.038 0.000 0.282 418 Y C 2.812 178.674 175.900 -0.064 0.000 1.152 418 Y CA 1.994 60.053 58.100 -0.068 0.000 1.136 418 Y CB -0.385 38.037 38.460 -0.063 0.000 0.975 418 Y HN 0.173 nan 8.280 nan 0.000 0.498 419 R N 0.368 120.885 120.500 0.027 0.000 2.148 419 R HA -0.078 4.283 4.340 0.036 0.000 0.227 419 R C 1.857 178.083 176.300 -0.123 0.000 1.103 419 R CA 1.000 57.073 56.100 -0.046 0.000 0.983 419 R CB -0.121 30.186 30.300 0.013 0.000 0.874 419 R HN 0.324 nan 8.270 nan 0.000 0.451 420 R N -0.467 119.958 120.500 -0.125 0.000 2.328 420 R HA 0.039 4.400 4.340 0.036 0.000 0.200 420 R C 0.735 176.952 176.300 -0.138 0.000 0.983 420 R CA 0.630 56.650 56.100 -0.134 0.000 1.062 420 R CB 0.258 30.484 30.300 -0.125 0.000 0.956 420 R HN 0.474 nan 8.270 nan 0.000 0.479 421 G N 1.824 110.511 108.800 -0.189 0.000 2.153 421 G HA2 -0.263 3.718 3.960 0.036 0.000 0.252 421 G HA3 -0.263 3.718 3.960 0.036 0.000 0.252 421 G C -0.100 174.709 174.900 -0.151 0.000 0.994 421 G CA -0.044 44.937 45.100 -0.198 0.000 0.698 421 G HN 0.111 nan 8.290 nan 0.000 0.521 422 K N -0.111 120.214 120.400 -0.125 0.000 2.319 422 K HA 0.567 4.908 4.320 0.036 0.000 0.265 422 K C 1.581 178.142 176.600 -0.065 0.000 1.000 422 K CA 0.260 56.504 56.287 -0.072 0.000 0.943 422 K CB 0.595 33.070 32.500 -0.041 0.000 0.950 422 K HN 0.461 nan 8.250 nan 0.000 0.485 423 A N 1.286 124.085 122.820 -0.035 0.000 1.970 423 A HA -0.045 4.296 4.320 0.036 0.000 0.216 423 A C 0.857 178.444 177.584 0.005 0.000 1.170 423 A CA 1.538 53.563 52.037 -0.019 0.000 0.645 423 A CB -0.216 18.777 19.000 -0.012 0.000 0.816 423 A HN 0.777 nan 8.150 nan 0.000 0.447 424 T N -4.068 110.492 114.554 0.011 0.000 2.906 424 T HA 0.574 4.945 4.350 0.036 0.000 0.295 424 T C -0.867 173.852 174.700 0.031 0.000 1.061 424 T CA -0.858 61.258 62.100 0.027 0.000 1.000 424 T CB 1.480 70.362 68.868 0.023 0.000 1.103 424 T HN 0.188 nan 8.240 nan 0.000 0.486 425 C N 1.613 120.939 119.300 0.044 0.000 2.498 425 C HA 0.784 5.265 4.460 0.036 0.000 0.316 425 C C 1.958 176.958 174.990 0.018 0.000 1.209 425 C CA -0.341 58.700 59.018 0.037 0.000 1.518 425 C CB 1.013 28.796 27.740 0.072 0.000 2.147 425 C HN 1.208 nan 8.230 nan 0.000 0.483 426 G N 1.399 110.200 108.800 0.001 0.000 2.402 426 G HA2 0.073 4.055 3.960 0.036 0.000 0.216 426 G HA3 0.073 4.055 3.960 0.036 0.000 0.216 426 G C 0.240 175.121 174.900 -0.033 0.000 1.162 426 G CA 1.563 46.658 45.100 -0.008 0.000 0.777 426 G HN 0.882 nan 8.290 nan 0.000 0.539 427 D N -2.056 118.317 120.400 -0.045 0.000 2.895 427 D HA 0.435 5.096 4.640 0.036 0.000 0.320 427 D C -1.210 175.057 176.300 -0.054 0.000 1.249 427 D CA -0.783 53.176 54.000 -0.069 0.000 0.997 427 D CB 1.219 41.956 40.800 -0.104 0.000 1.430 427 D HN -0.025 nan 8.370 nan 0.000 0.558 428 V N 0.501 120.381 119.914 -0.056 0.000 2.444 428 V HA 0.386 4.527 4.120 0.036 0.000 0.294 428 V C -1.040 175.019 176.094 -0.059 0.000 1.022 428 V CA -0.788 61.474 62.300 -0.063 0.000 0.850 428 V CB 1.520 33.318 31.823 -0.042 0.000 0.992 428 V HN 0.453 nan 8.190 nan 0.000 0.426 429 D N 4.125 124.433 120.400 -0.152 0.000 2.349 429 D HA 0.456 5.117 4.640 0.036 0.000 0.232 429 D C -0.763 175.508 176.300 -0.047 0.000 1.071 429 D CA -0.123 53.723 54.000 -0.257 0.000 0.832 429 D CB 2.629 42.861 40.800 -0.947 0.000 1.086 429 D HN 0.255 nan 8.370 nan 0.000 0.504 430 V N 3.342 123.431 119.914 0.292 0.000 2.448 430 V HA 0.321 4.463 4.120 0.036 0.000 0.295 430 V C 0.111 176.476 176.094 0.451 0.000 1.025 430 V CA -0.881 61.597 62.300 0.296 0.000 0.859 430 V CB 2.246 34.179 31.823 0.183 0.000 0.988 430 V HN 0.405 nan 8.190 nan 0.000 0.431 431 L N 6.448 127.902 121.223 0.386 0.000 2.282 431 L HA 0.673 5.034 4.340 0.036 0.000 0.288 431 L C -0.939 176.052 176.870 0.202 0.000 1.033 431 L CA -0.264 54.758 54.840 0.305 0.000 0.807 431 L CB 0.999 43.275 42.059 0.362 0.000 1.209 431 L HN 0.569 nan 8.230 nan 0.000 0.423 432 I N 4.698 125.343 120.570 0.125 0.000 2.436 432 I HA 0.478 4.669 4.170 0.036 0.000 0.289 432 I C -0.152 176.006 176.117 0.068 0.000 1.010 432 I CA -0.206 61.131 61.300 0.063 0.000 1.098 432 I CB 2.132 40.121 38.000 -0.018 0.000 1.266 432 I HN 0.586 nan 8.210 nan 0.000 0.434 433 T N 3.400 117.985 114.554 0.051 0.000 2.681 433 T HA 0.453 4.824 4.350 0.036 0.000 0.296 433 T C -1.857 172.867 174.700 0.040 0.000 1.157 433 T CA -0.438 61.694 62.100 0.054 0.000 1.025 433 T CB 1.664 70.565 68.868 0.056 0.000 1.441 433 T HN 0.592 nan 8.240 nan 0.000 0.504 434 H N 0.680 119.729 119.070 -0.035 0.000 2.966 434 H HA 0.370 4.948 4.556 0.036 0.000 0.347 434 H C -2.453 172.702 175.328 -0.288 0.000 1.048 434 H CA -1.688 54.294 56.048 -0.110 0.000 1.295 434 H CB 2.525 32.279 29.762 -0.015 0.000 1.744 434 H HN 0.295 nan 8.280 nan 0.000 0.513 435 P HA -0.124 nan 4.420 nan 0.000 0.223 435 P C 0.951 177.967 177.300 -0.473 0.000 1.144 435 P CA 1.210 63.669 63.100 -1.068 0.000 0.783 435 P CB 0.281 31.520 31.700 -0.768 0.000 0.771 436 D N -1.091 119.320 120.400 0.017 0.000 2.363 436 D HA -0.010 4.652 4.640 0.036 0.000 0.226 436 D C 1.388 177.655 176.300 -0.055 0.000 1.020 436 D CA 0.768 54.722 54.000 -0.076 0.000 0.892 436 D CB -1.160 39.524 40.800 -0.193 0.000 0.900 436 D HN 0.171 nan 8.370 nan 0.000 0.531 437 G N -0.072 108.731 108.800 0.005 0.000 2.187 437 G HA2 -0.347 3.635 3.960 0.036 0.000 0.261 437 G HA3 -0.347 3.635 3.960 0.036 0.000 0.261 437 G C 1.017 176.032 174.900 0.191 0.000 1.000 437 G CA 1.265 46.434 45.100 0.115 0.000 0.718 437 G HN 0.899 nan 8.290 nan 0.000 0.519 438 R N -2.072 118.530 120.500 0.171 0.000 2.624 438 R HA 0.517 4.878 4.340 0.036 0.000 0.176 438 R C 2.029 178.297 176.300 -0.054 0.000 0.956 438 R CA 1.425 57.590 56.100 0.108 0.000 1.723 438 R CB -0.695 29.605 30.300 -0.001 0.000 1.693 438 R HN 0.686 nan 8.270 nan 0.000 0.520 439 S N 1.450 117.062 115.700 -0.147 0.000 2.595 439 S HA -0.081 4.410 4.470 0.036 0.000 0.235 439 S C 1.620 176.211 174.600 -0.015 0.000 0.974 439 S CA 0.836 58.917 58.200 -0.198 0.000 0.942 439 S CB -0.492 62.390 63.200 -0.529 0.000 0.766 439 S HN 0.840 nan 8.310 nan 0.000 0.536 440 H N 0.527 119.601 119.070 0.006 0.000 2.482 440 H HA 0.197 4.774 4.556 0.035 0.000 0.286 440 H C 1.088 176.437 175.328 0.034 0.000 1.017 440 H CA 0.528 56.606 56.048 0.050 0.000 1.322 440 H CB -0.806 28.997 29.762 0.069 0.000 1.426 440 H HN 0.310 nan 8.280 nan 0.000 0.546 441 R N 1.659 121.728 120.500 -0.717 0.000 2.538 441 R HA 0.256 4.617 4.340 0.036 0.000 0.282 441 R C 1.467 177.680 176.300 -0.146 0.000 1.009 441 R CA 0.741 56.580 56.100 -0.436 0.000 1.063 441 R CB -1.685 28.377 30.300 -0.396 0.000 0.945 441 R HN 0.823 nan 8.270 nan 0.000 0.414 442 G N 1.482 110.253 108.800 -0.050 0.000 2.249 442 G HA2 -0.278 3.704 3.960 0.036 0.000 0.273 442 G HA3 -0.278 3.704 3.960 0.036 0.000 0.273 442 G C 0.792 175.701 174.900 0.015 0.000 1.036 442 G CA 0.965 46.069 45.100 0.007 0.000 0.824 442 G HN 1.715 nan 8.290 nan 0.000 0.504 443 I N -4.915 115.672 120.570 0.029 0.000 3.645 443 I HA 0.368 4.559 4.170 0.036 0.000 0.300 443 I C 2.151 178.302 176.117 0.057 0.000 1.260 443 I CA -0.067 61.266 61.300 0.055 0.000 1.365 443 I CB -0.239 37.849 38.000 0.147 0.000 1.077 443 I HN 0.081 nan 8.210 nan 0.000 0.439 444 F N 2.708 122.696 119.950 0.064 0.000 2.095 444 F HA -0.253 4.293 4.527 0.032 0.000 0.298 444 F C 3.092 178.884 175.800 -0.014 0.000 1.104 444 F CA 2.165 60.191 58.000 0.045 0.000 1.232 444 F CB -0.368 38.669 39.000 0.061 0.000 0.987 444 F HN 0.305 nan 8.300 nan 0.000 0.475 445 S N 0.411 116.217 115.700 0.178 0.000 2.368 445 S HA -0.279 4.212 4.470 0.036 0.000 0.226 445 S C 2.002 176.580 174.600 -0.036 0.000 1.044 445 S CA 2.001 60.232 58.200 0.051 0.000 1.062 445 S CB -0.740 62.468 63.200 0.013 0.000 0.931 445 S HN 0.310 nan 8.310 nan 0.000 0.440 446 R N -0.378 120.031 120.500 -0.150 0.000 2.066 446 R HA 0.024 4.385 4.340 0.036 0.000 0.232 446 R C 2.315 178.460 176.300 -0.259 0.000 1.131 446 R CA 1.286 57.170 56.100 -0.360 0.000 0.955 446 R CB -0.595 29.204 30.300 -0.835 0.000 0.851 446 R HN 0.501 nan 8.270 nan 0.000 0.432 447 L N 1.352 122.539 121.223 -0.060 0.000 2.012 447 L HA -0.161 4.200 4.340 0.036 0.000 0.210 447 L C 1.961 178.890 176.870 0.098 0.000 1.073 447 L CA 1.718 56.679 54.840 0.201 0.000 0.748 447 L CB -0.465 41.758 42.059 0.272 0.000 0.891 447 L HN 0.142 nan 8.230 nan 0.000 0.431 448 L N -0.860 120.396 121.223 0.054 0.000 2.046 448 L HA -0.191 4.170 4.340 0.036 0.000 0.208 448 L C 2.289 179.155 176.870 -0.006 0.000 1.077 448 L CA 1.343 56.166 54.840 -0.028 0.000 0.747 448 L CB -0.924 41.089 42.059 -0.077 0.000 0.896 448 L HN 0.295 nan 8.230 nan 0.000 0.432 449 D N -0.634 119.763 120.400 -0.006 0.000 2.144 449 D HA -0.164 4.497 4.640 0.036 0.000 0.200 449 D C 2.364 178.672 176.300 0.013 0.000 0.978 449 D CA 1.444 55.442 54.000 -0.003 0.000 0.833 449 D CB 0.120 40.904 40.800 -0.026 0.000 0.961 449 D HN 0.156 nan 8.370 nan 0.000 0.470 450 S N 0.111 115.824 115.700 0.021 0.000 2.356 450 S HA -0.078 4.413 4.470 0.036 0.000 0.223 450 S C 2.146 176.788 174.600 0.071 0.000 1.032 450 S CA 0.612 58.844 58.200 0.054 0.000 1.005 450 S CB -0.223 63.046 63.200 0.115 0.000 0.867 450 S HN 0.182 nan 8.310 nan 0.000 0.449 451 L N 0.473 121.749 121.223 0.087 0.000 2.275 451 L HA 0.019 4.380 4.340 0.036 0.000 0.215 451 L C 2.752 179.710 176.870 0.147 0.000 1.119 451 L CA 0.991 55.914 54.840 0.138 0.000 0.790 451 L CB -0.325 41.848 42.059 0.190 0.000 0.919 451 L HN 0.257 nan 8.230 nan 0.000 0.443 452 R N -0.665 119.888 120.500 0.088 0.000 2.161 452 R HA -0.123 4.238 4.340 0.036 0.000 0.213 452 R C 2.189 178.530 176.300 0.068 0.000 1.055 452 R CA 0.526 56.672 56.100 0.076 0.000 0.996 452 R CB -0.062 30.267 30.300 0.049 0.000 0.901 452 R HN 0.251 nan 8.270 nan 0.000 0.456 453 Q N 1.911 121.746 119.800 0.058 0.000 2.030 453 Q HA -0.225 4.136 4.340 0.036 0.000 0.204 453 Q C 1.546 177.578 176.000 0.054 0.000 0.986 453 Q CA 2.229 58.059 55.803 0.046 0.000 0.843 453 Q CB 0.031 28.791 28.738 0.037 0.000 0.904 453 Q HN 0.510 nan 8.270 nan 0.000 0.420 454 E N -1.672 118.569 120.200 0.068 0.000 2.482 454 E HA 0.080 4.451 4.350 0.036 0.000 0.196 454 E C 0.904 177.564 176.600 0.100 0.000 1.047 454 E CA 0.476 56.918 56.400 0.071 0.000 0.869 454 E CB 0.003 29.737 29.700 0.057 0.000 0.836 454 E HN 0.498 nan 8.360 nan 0.000 0.520 455 G N 1.024 109.892 108.800 0.113 0.000 2.143 455 G HA2 -0.366 3.615 3.960 0.036 0.000 0.249 455 G HA3 -0.366 3.615 3.960 0.036 0.000 0.249 455 G C 0.319 175.313 174.900 0.157 0.000 0.981 455 G CA 0.250 45.417 45.100 0.111 0.000 0.665 455 G HN 0.383 nan 8.290 nan 0.000 0.528 456 F N 0.694 120.658 119.950 0.023 0.000 2.075 456 F HA 0.267 4.778 4.527 -0.027 0.000 0.297 456 F C 1.548 177.373 175.800 0.042 0.000 1.113 456 F CA 1.142 59.154 58.000 0.021 0.000 1.218 456 F CB -0.143 38.867 39.000 0.016 0.000 0.984 456 F HN 0.165 nan 8.300 nan 0.000 0.472 457 L N 1.108 122.340 121.223 0.015 0.000 2.367 457 L HA 0.157 4.518 4.340 0.036 0.000 0.275 457 L C 1.374 178.248 176.870 0.007 0.000 1.129 457 L CA 0.379 55.184 54.840 -0.059 0.000 0.839 457 L CB 1.056 43.145 42.059 0.050 0.000 1.133 457 L HN 0.239 nan 8.230 nan 0.000 0.453 458 T N -2.765 111.796 114.554 0.012 0.000 2.969 458 T HA 0.212 4.583 4.350 0.036 0.000 0.250 458 T C 0.267 175.019 174.700 0.087 0.000 1.021 458 T CA -0.135 62.011 62.100 0.077 0.000 1.003 458 T CB 0.476 69.440 68.868 0.160 0.000 1.040 458 T HN 0.547 nan 8.240 nan 0.000 0.492 459 D N 1.206 121.653 120.400 0.078 0.000 2.803 459 D HA 0.303 4.964 4.640 0.036 0.000 0.218 459 D C -1.820 174.512 176.300 0.053 0.000 1.245 459 D CA -0.490 53.551 54.000 0.070 0.000 0.821 459 D CB 2.259 43.111 40.800 0.087 0.000 1.626 459 D HN 0.130 nan 8.370 nan 0.000 0.487 460 D N 1.532 121.958 120.400 0.043 0.000 2.192 460 D HA 0.333 4.994 4.640 0.036 0.000 0.246 460 D C 0.909 177.142 176.300 -0.112 0.000 1.042 460 D CA -0.440 53.560 54.000 -0.001 0.000 0.847 460 D CB 2.926 43.798 40.800 0.119 0.000 1.186 460 D HN 0.231 nan 8.370 nan 0.000 0.461 461 L N 0.568 121.623 121.223 -0.280 0.000 2.433 461 L HA 0.208 4.569 4.340 0.036 0.000 0.200 461 L C 0.271 177.075 176.870 -0.109 0.000 1.059 461 L CA 0.441 55.118 54.840 -0.272 0.000 0.835 461 L CB 0.510 42.138 42.059 -0.718 0.000 1.076 461 L HN 0.113 nan 8.230 nan 0.000 0.481 462 V N -0.498 119.306 119.914 -0.184 0.000 2.524 462 V HA 0.435 4.576 4.120 0.036 0.000 0.297 462 V C -0.849 175.160 176.094 -0.142 0.000 1.035 462 V CA -0.334 61.922 62.300 -0.074 0.000 0.867 462 V CB 1.641 33.474 31.823 0.017 0.000 1.004 462 V HN 0.150 nan 8.190 nan 0.000 0.426 463 S N 4.201 119.868 115.700 -0.055 0.000 2.333 463 S HA 0.219 4.710 4.470 0.036 0.000 0.208 463 S C -0.692 173.893 174.600 -0.024 0.000 0.911 463 S CA -0.482 57.703 58.200 -0.025 0.000 1.075 463 S CB 0.889 64.172 63.200 0.139 0.000 1.293 463 S HN 0.812 nan 8.310 nan 0.000 0.396 464 Q N 2.911 122.680 119.800 -0.051 0.000 2.664 464 Q HA 0.230 4.591 4.340 0.036 0.000 0.223 464 Q C 0.591 176.577 176.000 -0.024 0.000 1.298 464 Q CA -0.005 55.785 55.803 -0.023 0.000 0.965 464 Q CB 0.203 28.935 28.738 -0.011 0.000 1.510 464 Q HN 0.705 nan 8.270 nan 0.000 0.567 465 E N 1.101 121.295 120.200 -0.010 0.000 2.481 465 E HA -0.126 4.245 4.350 0.036 0.000 0.195 465 E C 1.006 177.616 176.600 0.018 0.000 1.047 465 E CA 0.312 56.715 56.400 0.005 0.000 0.867 465 E CB 0.447 30.155 29.700 0.014 0.000 0.858 465 E HN 0.608 nan 8.360 nan 0.000 0.513 466 E N 0.851 121.060 120.200 0.015 0.000 2.371 466 E HA -0.071 4.300 4.350 0.036 0.000 0.194 466 E C 0.506 177.118 176.600 0.020 0.000 1.012 466 E CA 0.301 56.711 56.400 0.016 0.000 0.860 466 E CB -0.075 29.633 29.700 0.014 0.000 0.811 466 E HN 0.020 nan 8.360 nan 0.000 0.502 467 N N 0.943 119.657 118.700 0.023 0.000 2.419 467 N HA 0.124 4.886 4.740 0.036 0.000 0.277 467 N C 0.705 176.242 175.510 0.045 0.000 1.006 467 N CA 0.192 53.260 53.050 0.030 0.000 0.923 467 N CB 1.615 40.119 38.487 0.029 0.000 1.140 467 N HN 0.066 nan 8.380 nan 0.000 0.488 468 G N 1.930 110.756 108.800 0.043 0.000 2.559 468 G HA2 -0.152 3.829 3.960 0.036 0.000 0.216 468 G HA3 -0.152 3.829 3.960 0.036 0.000 0.216 468 G C 0.756 175.703 174.900 0.079 0.000 1.126 468 G CA 0.506 45.639 45.100 0.054 0.000 0.778 468 G HN 0.600 nan 8.290 nan 0.000 0.543 469 Q N 0.281 120.128 119.800 0.078 0.000 2.212 469 Q HA 0.114 4.476 4.340 0.036 0.000 0.213 469 Q C 0.664 176.747 176.000 0.138 0.000 0.874 469 Q CA -0.258 55.605 55.803 0.100 0.000 0.965 469 Q CB -0.036 28.745 28.738 0.071 0.000 1.074 469 Q HN 0.663 nan 8.270 nan 0.000 0.473 470 Q N 1.190 121.079 119.800 0.149 0.000 2.269 470 Q HA -0.112 4.249 4.340 0.036 0.000 0.300 470 Q C 0.377 176.547 176.000 0.284 0.000 1.070 470 Q CA 0.639 56.521 55.803 0.132 0.000 0.957 470 Q CB 0.601 29.356 28.738 0.030 0.000 1.131 470 Q HN 0.304 nan 8.270 nan 0.000 0.377 471 Q N 2.833 122.759 119.800 0.211 0.000 2.324 471 Q HA 0.041 4.402 4.340 0.036 0.000 0.207 471 Q C -0.230 175.990 176.000 0.366 0.000 0.928 471 Q CA 0.782 56.767 55.803 0.303 0.000 0.890 471 Q CB 0.518 29.371 28.738 0.191 0.000 1.001 471 Q HN 0.578 nan 8.270 nan 0.000 0.517 472 K N -1.192 119.290 120.400 0.136 0.000 2.444 472 K HA 0.437 4.779 4.320 0.036 0.000 0.252 472 K C -1.660 174.876 176.600 -0.108 0.000 0.993 472 K CA -0.969 55.395 56.287 0.128 0.000 0.847 472 K CB 1.605 34.169 32.500 0.106 0.000 1.340 472 K HN -0.134 nan 8.250 nan 0.000 0.446 473 Y N 1.607 121.875 120.300 -0.054 0.000 2.354 473 Y HA 0.459 5.026 4.550 0.029 0.000 0.330 473 Y C -2.017 173.905 175.900 0.038 0.000 1.011 473 Y CA -0.921 57.118 58.100 -0.103 0.000 1.099 473 Y CB 1.486 39.919 38.460 -0.044 0.000 1.179 473 Y HN 0.558 nan 8.280 nan 0.000 0.442 474 L N 7.100 127.885 121.223 -0.729 0.000 2.349 474 L HA 0.907 5.268 4.340 0.036 0.000 0.278 474 L C 0.134 176.409 176.870 -0.991 0.000 0.996 474 L CA -0.578 53.919 54.840 -0.572 0.000 0.825 474 L CB 1.581 43.510 42.059 -0.217 0.000 1.243 474 L HN 0.896 nan 8.230 nan 0.000 0.412 475 G N 2.293 110.621 108.800 -0.788 0.000 2.731 475 G HA2 0.686 4.667 3.960 0.036 0.000 0.309 475 G HA3 0.686 4.667 3.960 0.036 0.000 0.309 475 G C -1.739 173.001 174.900 -0.266 0.000 1.273 475 G CA -0.406 44.374 45.100 -0.532 0.000 0.798 475 G HN 0.207 nan 8.290 nan 0.000 0.509 476 V N -0.225 119.626 119.914 -0.106 0.000 2.735 476 V HA 0.680 4.821 4.120 0.036 0.000 0.310 476 V C 0.099 176.116 176.094 -0.129 0.000 1.061 476 V CA -0.535 61.705 62.300 -0.100 0.000 0.913 476 V CB 0.918 32.720 31.823 -0.034 0.000 1.005 476 V HN 1.450 nan 8.190 nan 0.000 0.428 477 C N 3.235 122.389 119.300 -0.243 0.000 3.236 477 C HA 0.981 5.462 4.460 0.036 0.000 0.312 477 C C -0.798 173.935 174.990 -0.427 0.000 1.374 477 C CA -0.962 57.724 59.018 -0.553 0.000 1.455 477 C CB 2.048 29.049 27.740 -1.231 0.000 1.834 477 C HN 1.081 nan 8.230 nan 0.000 0.460 478 R N 1.214 121.429 120.500 -0.476 0.000 2.515 478 R HA 0.624 4.985 4.340 0.036 0.000 0.278 478 R C -1.433 174.850 176.300 -0.029 0.000 1.107 478 R CA -0.592 55.350 56.100 -0.262 0.000 0.945 478 R CB 1.131 31.176 30.300 -0.426 0.000 1.219 478 R HN 0.934 nan 8.270 nan 0.000 0.434 479 L N 4.509 125.787 121.223 0.092 0.000 2.476 479 L HA 0.361 4.722 4.340 0.036 0.000 0.264 479 L C -1.802 175.116 176.870 0.081 0.000 1.224 479 L CA -1.740 53.209 54.840 0.182 0.000 0.821 479 L CB 0.372 42.510 42.059 0.131 0.000 1.101 479 L HN 0.494 nan 8.230 nan 0.000 0.488 480 P HA 0.358 nan 4.420 nan 0.000 0.274 480 P C -0.220 177.093 177.300 0.022 0.000 1.237 480 P CA 0.096 63.222 63.100 0.042 0.000 0.793 480 P CB 0.926 32.650 31.700 0.040 0.000 0.977 481 G N 0.923 109.731 108.800 0.014 0.000 2.661 481 G HA2 -0.011 3.970 3.960 0.036 0.000 0.685 481 G HA3 -0.011 3.970 3.960 0.036 0.000 0.685 481 G C -2.933 171.969 174.900 0.004 0.000 1.298 481 G CA -0.876 44.229 45.100 0.010 0.000 0.855 481 G HN 0.582 nan 8.290 nan 0.000 0.560 482 P HA 0.484 nan 4.420 nan 0.000 0.276 482 P C 0.995 178.298 177.300 0.006 0.000 1.244 482 P CA 1.291 64.394 63.100 0.006 0.000 0.801 482 P CB 0.909 32.614 31.700 0.008 0.000 1.006 483 G N 0.702 109.505 108.800 0.007 0.000 2.153 483 G HA2 -0.192 3.789 3.960 0.036 0.000 0.252 483 G HA3 -0.192 3.789 3.960 0.036 0.000 0.252 483 G C 0.172 175.075 174.900 0.005 0.000 0.994 483 G CA -0.212 44.894 45.100 0.009 0.000 0.698 483 G HN 0.613 nan 8.290 nan 0.000 0.521 484 R N -0.118 120.376 120.500 -0.009 0.000 2.407 484 R HA 0.611 4.972 4.340 0.036 0.000 0.303 484 R C 0.341 176.610 176.300 -0.051 0.000 0.981 484 R CA -0.662 55.422 56.100 -0.026 0.000 0.905 484 R CB 1.042 31.319 30.300 -0.038 0.000 1.099 484 R HN 0.205 nan 8.270 nan 0.000 0.459 485 R N 1.126 121.603 120.500 -0.038 0.000 2.720 485 R HA 0.349 4.711 4.340 0.036 0.000 0.272 485 R C -0.275 175.977 176.300 -0.080 0.000 0.991 485 R CA -1.088 55.002 56.100 -0.018 0.000 1.010 485 R CB 0.457 30.786 30.300 0.049 0.000 1.141 485 R HN 0.556 nan 8.270 nan 0.000 0.494 486 H N 1.204 120.257 119.070 -0.028 0.000 2.803 486 H HA 0.235 4.834 4.556 0.071 0.000 0.330 486 H C 0.141 175.454 175.328 -0.024 0.000 1.057 486 H CA 0.433 56.416 56.048 -0.108 0.000 1.458 486 H CB 0.580 30.133 29.762 -0.348 0.000 1.470 486 H HN -0.062 nan 8.280 nan 0.000 0.560 487 R N 2.667 123.183 120.500 0.027 0.000 2.740 487 R HA 0.420 4.781 4.340 0.036 0.000 0.282 487 R C -0.098 176.141 176.300 -0.103 0.000 0.969 487 R CA -0.977 55.121 56.100 -0.004 0.000 0.918 487 R CB 1.604 31.887 30.300 -0.028 0.000 1.175 487 R HN 0.656 nan 8.270 nan 0.000 0.464 488 R N 0.968 121.330 120.500 -0.230 0.000 2.490 488 R HA 0.334 4.696 4.340 0.036 0.000 0.280 488 R C -0.309 175.881 176.300 -0.183 0.000 1.077 488 R CA -0.562 55.317 56.100 -0.368 0.000 1.065 488 R CB 0.547 30.497 30.300 -0.583 0.000 1.003 488 R HN 0.188 nan 8.270 nan 0.000 0.470 489 L N 2.145 123.286 121.223 -0.137 0.000 2.385 489 L HA 0.370 4.732 4.340 0.036 0.000 0.273 489 L C -1.307 175.596 176.870 0.055 0.000 0.990 489 L CA -0.321 54.529 54.840 0.017 0.000 0.821 489 L CB 1.881 44.014 42.059 0.124 0.000 1.279 489 L HN 0.486 nan 8.230 nan 0.000 0.412 490 D N 5.500 125.983 120.400 0.139 0.000 2.481 490 D HA 0.471 5.132 4.640 0.036 0.000 0.246 490 D C -1.176 175.382 176.300 0.430 0.000 1.109 490 D CA -0.065 54.082 54.000 0.245 0.000 0.845 490 D CB 1.180 42.122 40.800 0.237 0.000 1.160 490 D HN 0.501 nan 8.370 nan 0.000 0.534 491 I N 4.524 125.380 120.570 0.477 0.000 2.545 491 I HA 0.447 4.639 4.170 0.036 0.000 0.292 491 I C -0.066 176.325 176.117 0.456 0.000 1.040 491 I CA -1.080 60.519 61.300 0.499 0.000 1.068 491 I CB 2.118 40.445 38.000 0.544 0.000 1.251 491 I HN 0.296 nan 8.210 nan 0.000 0.424 492 I N 3.607 124.322 120.570 0.240 0.000 2.545 492 I HA 0.684 4.875 4.170 0.036 0.000 0.292 492 I C -1.199 174.970 176.117 0.086 0.000 1.040 492 I CA -0.933 60.450 61.300 0.137 0.000 1.068 492 I CB 2.109 39.948 38.000 -0.269 0.000 1.251 492 I HN 0.137 nan 8.210 nan 0.000 0.424 493 V N 6.315 126.286 119.914 0.094 0.000 2.384 493 V HA 0.638 4.780 4.120 0.036 0.000 0.287 493 V C 0.099 176.259 176.094 0.110 0.000 1.020 493 V CA -0.509 61.776 62.300 -0.025 0.000 0.850 493 V CB 1.593 33.229 31.823 -0.312 0.000 0.987 493 V HN 0.696 nan 8.190 nan 0.000 0.436 494 V N 3.696 123.661 119.914 0.085 0.000 2.962 494 V HA 0.798 4.939 4.120 0.036 0.000 0.313 494 V C -2.765 173.226 176.094 -0.171 0.000 1.099 494 V CA -2.602 59.731 62.300 0.056 0.000 0.971 494 V CB 2.462 34.329 31.823 0.073 0.000 1.028 494 V HN 0.646 nan 8.190 nan 0.000 0.430 495 P HA 0.114 nan 4.420 nan 0.000 0.275 495 P C -0.089 177.116 177.300 -0.158 0.000 1.228 495 P CA 0.091 62.810 63.100 -0.635 0.000 0.786 495 P CB 0.800 32.387 31.700 -0.189 0.000 0.927 496 Y N 2.978 123.142 120.300 -0.226 0.000 2.241 496 Y HA -0.264 4.307 4.550 0.034 0.000 0.286 496 Y C 2.506 178.433 175.900 0.045 0.000 1.166 496 Y CA 2.644 60.706 58.100 -0.063 0.000 1.203 496 Y CB -0.797 37.626 38.460 -0.062 0.000 0.977 496 Y HN 0.401 nan 8.280 nan 0.000 0.529 497 S N -1.015 114.720 115.700 0.059 0.000 2.469 497 S HA -0.153 4.338 4.470 0.036 0.000 0.238 497 S C 1.368 175.969 174.600 0.002 0.000 0.998 497 S CA 1.429 59.643 58.200 0.023 0.000 0.957 497 S CB -0.305 62.931 63.200 0.060 0.000 0.764 497 S HN 0.657 nan 8.310 nan 0.000 0.514 498 E N -0.535 119.676 120.200 0.019 0.000 2.526 498 E HA 0.258 4.629 4.350 0.036 0.000 0.208 498 E C 0.805 177.429 176.600 0.041 0.000 0.997 498 E CA -0.391 56.031 56.400 0.037 0.000 0.961 498 E CB -0.050 29.698 29.700 0.078 0.000 1.030 498 E HN 0.471 nan 8.360 nan 0.000 0.483 499 F N 2.496 122.347 119.950 -0.165 0.000 2.063 499 F HA -0.314 4.233 4.527 0.033 0.000 0.298 499 F C 2.167 177.917 175.800 -0.083 0.000 1.109 499 F CA 1.895 59.798 58.000 -0.161 0.000 1.212 499 F CB -0.474 38.305 39.000 -0.368 0.000 0.973 499 F HN 0.039 nan 8.300 nan 0.000 0.480 500 A N -0.582 122.114 122.820 -0.206 0.000 1.865 500 A HA -0.253 4.088 4.320 0.036 0.000 0.217 500 A C 2.431 179.926 177.584 -0.148 0.000 1.191 500 A CA 2.009 53.908 52.037 -0.229 0.000 0.623 500 A CB -1.650 17.302 19.000 -0.080 0.000 0.826 500 A HN 0.570 nan 8.150 nan 0.000 0.444 501 C N -1.116 118.140 119.300 -0.074 0.000 2.440 501 C HA 0.144 4.626 4.460 0.036 0.000 0.278 501 C C 3.300 178.289 174.990 -0.003 0.000 1.295 501 C CA 0.583 59.581 59.018 -0.034 0.000 1.738 501 C CB -1.347 26.377 27.740 -0.027 0.000 1.987 501 C HN 0.697 nan 8.230 nan 0.000 0.492 502 A N 0.139 122.945 122.820 -0.024 0.000 1.930 502 A HA -0.094 4.247 4.320 0.036 0.000 0.217 502 A C 2.021 179.655 177.584 0.083 0.000 1.175 502 A CA 1.406 53.473 52.037 0.050 0.000 0.627 502 A CB -0.545 18.469 19.000 0.023 0.000 0.815 502 A HN 0.487 nan 8.150 nan 0.000 0.443 503 L N -0.796 120.366 121.223 -0.101 0.000 2.056 503 L HA -0.069 4.293 4.340 0.036 0.000 0.207 503 L C 2.206 179.079 176.870 0.004 0.000 1.078 503 L CA 1.831 56.600 54.840 -0.118 0.000 0.749 503 L CB -0.599 41.190 42.059 -0.450 0.000 0.901 503 L HN 0.335 nan 8.230 nan 0.000 0.433 504 L N -1.154 120.079 121.223 0.017 0.000 1.994 504 L HA -0.239 4.122 4.340 0.036 0.000 0.208 504 L C 2.450 179.400 176.870 0.133 0.000 1.071 504 L CA 2.207 57.098 54.840 0.085 0.000 0.745 504 L CB -1.175 40.927 42.059 0.073 0.000 0.892 504 L HN 0.525 nan 8.230 nan 0.000 0.431 505 Y N -0.624 119.698 120.300 0.036 0.000 2.097 505 Y HA -0.307 4.266 4.550 0.038 0.000 0.282 505 Y C 2.306 178.317 175.900 0.184 0.000 1.152 505 Y CA 1.958 60.098 58.100 0.067 0.000 1.136 505 Y CB -1.066 37.399 38.460 0.008 0.000 0.975 505 Y HN 0.225 nan 8.280 nan 0.000 0.498 506 F N 0.086 119.807 119.950 -0.381 0.000 2.365 506 F HA -0.193 4.356 4.527 0.037 0.000 0.300 506 F C 1.986 177.636 175.800 -0.249 0.000 1.090 506 F CA 1.187 58.911 58.000 -0.461 0.000 1.408 506 F CB 0.096 38.989 39.000 -0.179 0.000 1.060 506 F HN 0.130 nan 8.300 nan 0.000 0.534 507 T N -0.451 114.069 114.554 -0.056 0.000 2.937 507 T HA 0.159 4.530 4.350 0.036 0.000 0.260 507 T C 1.203 175.827 174.700 -0.126 0.000 1.051 507 T CA 0.785 62.822 62.100 -0.105 0.000 1.141 507 T CB -0.555 68.275 68.868 -0.063 0.000 0.879 507 T HN 0.559 nan 8.240 nan 0.000 0.459 508 G N 1.607 110.368 108.800 -0.065 0.000 2.552 508 G HA2 -0.282 3.699 3.960 0.036 0.000 0.265 508 G HA3 -0.282 3.699 3.960 0.036 0.000 0.265 508 G C 0.410 175.257 174.900 -0.087 0.000 1.234 508 G CA 0.037 45.128 45.100 -0.014 0.000 0.944 508 G HN 1.023 nan 8.290 nan 0.000 0.568 509 S N 0.114 115.762 115.700 -0.086 0.000 2.612 509 S HA 0.561 5.053 4.470 0.036 0.000 0.253 509 S C 1.979 176.637 174.600 0.098 0.000 1.346 509 S CA 0.910 59.123 58.200 0.021 0.000 0.976 509 S CB 0.922 64.170 63.200 0.081 0.000 0.949 509 S HN 2.333 nan 8.310 nan 0.000 0.584 510 A N -0.067 122.813 122.820 0.099 0.000 1.902 510 A HA -0.136 4.206 4.320 0.036 0.000 0.217 510 A C 2.198 179.895 177.584 0.188 0.000 1.181 510 A CA 1.956 54.063 52.037 0.117 0.000 0.623 510 A CB -1.744 17.309 19.000 0.089 0.000 0.818 510 A HN 1.063 nan 8.150 nan 0.000 0.443 511 H N -2.424 116.720 119.070 0.123 0.000 2.321 511 H HA -0.181 4.396 4.556 0.035 0.000 0.300 511 H C 1.984 177.400 175.328 0.147 0.000 1.087 511 H CA 1.616 57.772 56.048 0.180 0.000 1.319 511 H CB -0.231 29.707 29.762 0.293 0.000 1.379 511 H HN 0.506 nan 8.280 nan 0.000 0.501 512 F N 1.760 121.642 119.950 -0.114 0.000 2.095 512 F HA -0.282 4.267 4.527 0.036 0.000 0.298 512 F C 2.164 177.767 175.800 -0.328 0.000 1.104 512 F CA 1.735 59.365 58.000 -0.616 0.000 1.232 512 F CB -0.304 38.188 39.000 -0.846 0.000 0.987 512 F HN 0.195 nan 8.300 nan 0.000 0.475 513 N N 0.650 119.280 118.700 -0.116 0.000 2.104 513 N HA -0.164 4.597 4.740 0.036 0.000 0.190 513 N C 1.908 177.341 175.510 -0.129 0.000 1.024 513 N CA 1.531 54.502 53.050 -0.132 0.000 0.853 513 N CB -0.500 38.031 38.487 0.072 0.000 1.008 513 N HN 0.379 nan 8.380 nan 0.000 0.424 514 R N 0.119 120.617 120.500 -0.003 0.000 2.096 514 R HA -0.020 4.341 4.340 0.036 0.000 0.235 514 R C 2.308 178.616 176.300 0.012 0.000 1.127 514 R CA 1.181 57.308 56.100 0.045 0.000 0.968 514 R CB -0.408 29.971 30.300 0.131 0.000 0.861 514 R HN 0.163 nan 8.270 nan 0.000 0.440 515 S N 0.630 116.324 115.700 -0.010 0.000 2.368 515 S HA -0.134 4.357 4.470 0.036 0.000 0.224 515 S C 1.934 176.422 174.600 -0.186 0.000 1.029 515 S CA 1.046 59.234 58.200 -0.019 0.000 0.988 515 S CB 0.012 63.254 63.200 0.071 0.000 0.838 515 S HN 0.235 nan 8.310 nan 0.000 0.462 516 M N 0.530 119.866 119.600 -0.439 0.000 2.132 516 M HA -0.024 4.477 4.480 0.036 0.000 0.263 516 M C 2.276 178.419 176.300 -0.262 0.000 1.065 516 M CA 1.349 56.367 55.300 -0.470 0.000 1.122 516 M CB -0.117 32.017 32.600 -0.777 0.000 1.365 516 M HN 0.261 nan 8.290 nan 0.000 0.411 517 R N -0.273 120.109 120.500 -0.196 0.000 2.096 517 R HA -0.077 4.285 4.340 0.036 0.000 0.235 517 R C 2.213 178.472 176.300 -0.068 0.000 1.127 517 R CA 1.356 57.390 56.100 -0.110 0.000 0.968 517 R CB -0.559 29.701 30.300 -0.067 0.000 0.861 517 R HN 0.427 nan 8.270 nan 0.000 0.440 518 A N 1.377 124.169 122.820 -0.047 0.000 1.902 518 A HA -0.158 4.184 4.320 0.036 0.000 0.217 518 A C 2.095 179.661 177.584 -0.028 0.000 1.181 518 A CA 1.052 53.081 52.037 -0.014 0.000 0.623 518 A CB -0.449 18.564 19.000 0.022 0.000 0.818 518 A HN 0.245 nan 8.150 nan 0.000 0.443 519 L N -0.058 121.134 121.223 -0.051 0.000 1.989 519 L HA -0.098 4.264 4.340 0.036 0.000 0.211 519 L C 2.665 179.506 176.870 -0.049 0.000 1.071 519 L CA 2.413 57.225 54.840 -0.047 0.000 0.749 519 L CB -0.856 41.161 42.059 -0.070 0.000 0.890 519 L HN 0.334 nan 8.230 nan 0.000 0.431 520 A N -0.604 122.173 122.820 -0.071 0.000 1.940 520 A HA -0.305 4.036 4.320 0.036 0.000 0.219 520 A C 2.465 180.026 177.584 -0.039 0.000 1.176 520 A CA 2.129 54.130 52.037 -0.060 0.000 0.631 520 A CB -0.727 18.227 19.000 -0.077 0.000 0.814 520 A HN 0.566 nan 8.150 nan 0.000 0.446 521 K N -0.347 120.033 120.400 -0.034 0.000 2.097 521 K HA -0.165 4.177 4.320 0.036 0.000 0.206 521 K C 2.100 178.688 176.600 -0.019 0.000 1.049 521 K CA 1.969 58.242 56.287 -0.023 0.000 0.933 521 K CB -0.347 32.142 32.500 -0.017 0.000 0.717 521 K HN 0.643 nan 8.250 nan 0.000 0.442 522 T N -1.401 113.142 114.554 -0.018 0.000 2.962 522 T HA -0.051 4.321 4.350 0.036 0.000 0.270 522 T C 1.228 175.921 174.700 -0.012 0.000 1.088 522 T CA 0.924 63.016 62.100 -0.014 0.000 1.127 522 T CB -0.068 68.794 68.868 -0.011 0.000 0.883 522 T HN 0.203 nan 8.240 nan 0.000 0.493 523 K N 1.009 121.400 120.400 -0.014 0.000 2.500 523 K HA 0.397 4.738 4.320 0.036 0.000 0.206 523 K C 1.149 177.742 176.600 -0.011 0.000 1.034 523 K CA 0.131 56.411 56.287 -0.011 0.000 1.179 523 K CB 0.057 32.550 32.500 -0.011 0.000 0.884 523 K HN 0.459 nan 8.250 nan 0.000 0.493 524 G N 2.004 110.797 108.800 -0.012 0.000 2.249 524 G HA2 -0.293 3.688 3.960 0.036 0.000 0.273 524 G HA3 -0.293 3.688 3.960 0.036 0.000 0.273 524 G C -0.060 174.833 174.900 -0.012 0.000 1.036 524 G CA 0.549 45.642 45.100 -0.011 0.000 0.824 524 G HN 0.244 nan 8.290 nan 0.000 0.504 525 M N -0.792 118.798 119.600 -0.017 0.000 2.727 525 M HA 0.729 5.230 4.480 0.036 0.000 0.300 525 M C -0.067 176.219 176.300 -0.024 0.000 1.246 525 M CA -0.883 54.405 55.300 -0.019 0.000 0.835 525 M CB 2.544 35.130 32.600 -0.024 0.000 1.755 525 M HN 0.178 nan 8.290 nan 0.000 0.473 526 S N 1.060 116.745 115.700 -0.025 0.000 2.548 526 S HA 0.767 5.259 4.470 0.036 0.000 0.276 526 S C -2.082 172.497 174.600 -0.035 0.000 1.129 526 S CA -0.662 57.522 58.200 -0.027 0.000 0.931 526 S CB 1.439 64.629 63.200 -0.017 0.000 1.068 526 S HN 0.563 nan 8.310 nan 0.000 0.480 527 L N 4.631 125.826 121.223 -0.047 0.000 2.356 527 L HA 0.876 5.237 4.340 0.036 0.000 0.277 527 L C -0.306 176.527 176.870 -0.061 0.000 0.996 527 L CA 0.222 55.027 54.840 -0.059 0.000 0.822 527 L CB 1.738 43.743 42.059 -0.090 0.000 1.256 527 L HN 0.793 nan 8.230 nan 0.000 0.413 528 S N 2.570 118.231 115.700 -0.066 0.000 2.806 528 S HA 0.479 4.971 4.470 0.036 0.000 0.306 528 S C 0.456 174.945 174.600 -0.184 0.000 1.167 528 S CA -0.090 58.037 58.200 -0.122 0.000 0.847 528 S CB 1.117 64.279 63.200 -0.064 0.000 1.216 528 S HN 0.689 nan 8.310 nan 0.000 0.532 529 E N 0.414 120.366 120.200 -0.413 0.000 2.418 529 E HA -0.162 4.209 4.350 0.036 0.000 0.197 529 E C 0.833 177.230 176.600 -0.337 0.000 1.026 529 E CA 1.085 57.215 56.400 -0.449 0.000 0.862 529 E CB -0.518 28.651 29.700 -0.885 0.000 0.799 529 E HN 0.771 nan 8.360 nan 0.000 0.518 530 H N 1.110 120.115 119.070 -0.108 0.000 2.399 530 H HA 0.466 5.044 4.556 0.036 0.000 0.300 530 H C 1.059 176.363 175.328 -0.040 0.000 1.048 530 H CA 1.147 57.160 56.048 -0.059 0.000 1.370 530 H CB 0.678 30.409 29.762 -0.053 0.000 1.428 530 H HN 0.328 nan 8.280 nan 0.000 0.534 531 A N 0.320 123.183 122.820 0.072 0.000 2.544 531 A HA 0.390 4.732 4.320 0.036 0.000 0.291 531 A C -1.984 175.602 177.584 0.003 0.000 1.055 531 A CA -0.718 51.337 52.037 0.031 0.000 0.651 531 A CB 0.652 19.676 19.000 0.040 0.000 1.296 531 A HN 0.082 nan 8.150 nan 0.000 0.431 532 L N 0.976 122.195 121.223 -0.006 0.000 2.287 532 L HA 0.794 5.155 4.340 0.036 0.000 0.287 532 L C -0.317 176.547 176.870 -0.010 0.000 1.022 532 L CA 0.293 55.121 54.840 -0.019 0.000 0.814 532 L CB 1.435 43.478 42.059 -0.027 0.000 1.217 532 L HN 0.622 nan 8.230 nan 0.000 0.420 533 S N 2.571 118.264 115.700 -0.012 0.000 2.568 533 S HA 0.742 5.233 4.470 0.036 0.000 0.302 533 S C -0.384 174.210 174.600 -0.010 0.000 1.082 533 S CA -0.548 57.648 58.200 -0.007 0.000 1.009 533 S CB 1.832 65.028 63.200 -0.006 0.000 1.069 533 S HN 0.785 nan 8.310 nan 0.000 0.500 534 T N 0.043 114.594 114.554 -0.006 0.000 2.926 534 T HA 0.600 4.971 4.350 0.036 0.000 0.289 534 T C 0.146 174.843 174.700 -0.005 0.000 1.054 534 T CA 0.304 62.400 62.100 -0.006 0.000 1.015 534 T CB 0.880 69.746 68.868 -0.003 0.000 1.167 534 T HN 1.576 nan 8.240 nan 0.000 0.526 535 A N 0.990 123.807 122.820 -0.005 0.000 2.860 535 A HA -0.103 4.238 4.320 0.036 0.000 0.267 535 A C 0.374 177.955 177.584 -0.006 0.000 1.421 535 A CA 0.797 52.831 52.037 -0.005 0.000 0.831 535 A CB -2.667 16.331 19.000 -0.003 0.000 1.041 535 A HN 0.973 nan 8.150 nan 0.000 0.623 536 V N 0.508 120.417 119.914 -0.007 0.000 2.521 536 V HA 0.299 4.440 4.120 0.036 0.000 0.286 536 V C 0.858 176.947 176.094 -0.008 0.000 1.034 536 V CA 0.266 62.561 62.300 -0.008 0.000 1.045 536 V CB 1.376 33.193 31.823 -0.010 0.000 0.974 536 V HN 0.491 nan 8.190 nan 0.000 0.480 537 V N 7.291 127.201 119.914 -0.007 0.000 2.432 537 V HA 0.497 4.639 4.120 0.036 0.000 0.275 537 V C 0.354 176.443 176.094 -0.008 0.000 1.043 537 V CA -0.500 61.795 62.300 -0.007 0.000 0.925 537 V CB 1.007 32.827 31.823 -0.006 0.000 0.985 537 V HN 0.847 nan 8.190 nan 0.000 0.466 538 R N 2.769 123.263 120.500 -0.009 0.000 2.888 538 R HA 0.501 4.863 4.340 0.036 0.000 0.266 538 R C -0.495 175.798 176.300 -0.011 0.000 1.020 538 R CA -0.896 55.198 56.100 -0.010 0.000 0.963 538 R CB 1.881 32.175 30.300 -0.011 0.000 1.197 538 R HN 0.883 nan 8.270 nan 0.000 0.481 539 N N -0.584 118.109 118.700 -0.011 0.000 2.443 539 N HA 0.178 4.939 4.740 0.036 0.000 0.294 539 N C 1.087 176.587 175.510 -0.017 0.000 1.289 539 N CA 0.051 53.093 53.050 -0.013 0.000 0.966 539 N CB -0.329 38.151 38.487 -0.011 0.000 1.122 539 N HN 0.644 nan 8.380 nan 0.000 0.569 540 T N -3.412 111.131 114.554 -0.019 0.000 2.904 540 T HA -0.099 4.272 4.350 0.036 0.000 0.267 540 T C 1.876 176.558 174.700 -0.031 0.000 1.059 540 T CA 2.044 64.130 62.100 -0.024 0.000 1.137 540 T CB -1.658 67.195 68.868 -0.024 0.000 0.879 540 T HN 0.776 nan 8.240 nan 0.000 0.467 541 H N 0.146 119.199 119.070 -0.028 0.000 2.563 541 H HA 0.453 5.030 4.556 0.036 0.000 0.272 541 H C 2.351 177.659 175.328 -0.033 0.000 1.005 541 H CA 0.675 56.703 56.048 -0.033 0.000 1.171 541 H CB -0.741 29.007 29.762 -0.024 0.000 1.351 541 H HN 1.138 nan 8.280 nan 0.000 0.602 542 G N -1.608 107.176 108.800 -0.027 0.000 2.136 542 G HA2 0.126 4.107 3.960 0.036 0.000 0.242 542 G HA3 0.126 4.107 3.960 0.036 0.000 0.242 542 G C 0.521 175.414 174.900 -0.011 0.000 0.989 542 G CA 0.514 45.601 45.100 -0.023 0.000 0.682 542 G HN 1.691 nan 8.290 nan 0.000 0.522 543 A N -0.047 122.768 122.820 -0.008 0.000 2.301 543 A HA 0.707 5.048 4.320 0.036 0.000 0.312 543 A C 0.584 178.166 177.584 -0.004 0.000 1.182 543 A CA -0.043 51.993 52.037 -0.002 0.000 0.826 543 A CB 0.704 19.704 19.000 -0.000 0.000 1.134 543 A HN 0.526 nan 8.150 nan 0.000 0.501 544 K N 1.835 122.234 120.400 -0.002 0.000 2.412 544 K HA 0.360 4.701 4.320 0.036 0.000 0.284 544 K C 0.594 177.191 176.600 -0.004 0.000 1.046 544 K CA 0.512 56.797 56.287 -0.004 0.000 0.999 544 K CB 0.633 33.131 32.500 -0.003 0.000 0.941 544 K HN 0.668 nan 8.250 nan 0.000 0.474 545 V N 3.219 123.130 119.914 -0.005 0.000 3.307 545 V HA 0.229 4.370 4.120 0.036 0.000 0.244 545 V C 0.859 176.950 176.094 -0.005 0.000 1.196 545 V CA 1.156 63.453 62.300 -0.005 0.000 1.132 545 V CB 0.266 32.086 31.823 -0.006 0.000 0.875 545 V HN 0.737 nan 8.190 nan 0.000 0.468 546 G N -0.039 108.758 108.800 -0.006 0.000 2.400 546 G HA2 0.569 4.551 3.960 0.036 0.000 0.333 546 G HA3 0.569 4.551 3.960 0.036 0.000 0.333 546 G C -1.434 173.462 174.900 -0.006 0.000 1.143 546 G CA -0.398 44.698 45.100 -0.006 0.000 0.914 546 G HN 0.127 nan 8.290 nan 0.000 0.480 547 P HA 0.122 nan 4.420 nan 0.000 0.210 547 P C 1.037 178.333 177.300 -0.007 0.000 1.192 547 P CA 1.593 64.688 63.100 -0.008 0.000 0.913 547 P CB 0.181 31.876 31.700 -0.009 0.000 0.774 548 G N -0.316 108.481 108.800 -0.006 0.000 2.566 548 G HA2 -0.099 3.883 3.960 0.036 0.000 0.599 548 G HA3 -0.099 3.883 3.960 0.036 0.000 0.599 548 G C -1.123 173.774 174.900 -0.004 0.000 1.292 548 G CA -0.770 44.327 45.100 -0.005 0.000 0.922 548 G HN 0.357 nan 8.290 nan 0.000 0.514 549 R N -0.874 119.625 120.500 -0.002 0.000 2.460 549 R HA 0.581 4.942 4.340 0.036 0.000 0.303 549 R C -0.080 176.220 176.300 0.001 0.000 0.968 549 R CA -0.826 55.274 56.100 -0.000 0.000 0.889 549 R CB 2.162 32.463 30.300 0.001 0.000 1.123 549 R HN 0.413 nan 8.270 nan 0.000 0.455 550 V N 5.165 125.080 119.914 0.002 0.000 2.508 550 V HA 0.132 4.274 4.120 0.036 0.000 0.281 550 V C 0.534 176.632 176.094 0.007 0.000 1.041 550 V CA -0.120 62.183 62.300 0.005 0.000 1.016 550 V CB 0.739 32.567 31.823 0.008 0.000 0.984 550 V HN 0.524 nan 8.190 nan 0.000 0.478 551 L N 6.878 128.105 121.223 0.006 0.000 2.399 551 L HA 0.422 4.783 4.340 0.036 0.000 0.266 551 L C -2.176 174.701 176.870 0.011 0.000 1.114 551 L CA -1.777 53.068 54.840 0.008 0.000 0.804 551 L CB 1.083 43.146 42.059 0.006 0.000 1.146 551 L HN 0.439 nan 8.230 nan 0.000 0.451 552 P HA 0.111 nan 4.420 nan 0.000 0.276 552 P C -0.796 176.515 177.300 0.018 0.000 1.253 552 P CA -0.144 62.967 63.100 0.018 0.000 0.766 552 P CB 0.576 32.288 31.700 0.020 0.000 0.845 553 T N 0.488 115.051 114.554 0.015 0.000 3.305 553 T HA 0.337 4.708 4.350 0.036 0.000 0.348 553 T C -2.351 172.353 174.700 0.007 0.000 1.394 553 T CA -1.822 60.286 62.100 0.014 0.000 1.549 553 T CB 0.847 69.721 68.868 0.009 0.000 0.962 553 T HN 0.018 nan 8.240 nan 0.000 0.609 554 P HA 0.019 nan 4.420 nan 0.000 0.218 554 P C 0.843 178.152 177.300 0.015 0.000 1.149 554 P CA 1.141 64.248 63.100 0.011 0.000 0.817 554 P CB 0.193 31.911 31.700 0.030 0.000 0.785 555 T N -5.419 109.146 114.554 0.019 0.000 2.865 555 T HA 0.325 4.696 4.350 0.036 0.000 0.294 555 T C 0.810 175.536 174.700 0.043 0.000 1.119 555 T CA -0.801 61.310 62.100 0.019 0.000 1.007 555 T CB 1.667 70.540 68.868 0.008 0.000 1.225 555 T HN -0.152 nan 8.240 nan 0.000 0.515 556 E N 0.252 120.496 120.200 0.072 0.000 2.110 556 E HA -0.130 4.241 4.350 0.036 0.000 0.193 556 E C 1.870 178.694 176.600 0.374 0.000 0.988 556 E CA 1.070 57.605 56.400 0.225 0.000 0.804 556 E CB -0.072 29.828 29.700 0.333 0.000 0.745 556 E HN 0.584 nan 8.360 nan 0.000 0.458 557 K N 0.778 121.271 120.400 0.156 0.000 2.103 557 K HA -0.168 4.173 4.320 0.036 0.000 0.207 557 K C 1.717 178.429 176.600 0.187 0.000 1.048 557 K CA 1.283 57.625 56.287 0.093 0.000 0.930 557 K CB -0.051 32.304 32.500 -0.242 0.000 0.716 557 K HN 0.136 nan 8.250 nan 0.000 0.444 558 D N 0.604 121.073 120.400 0.114 0.000 2.144 558 D HA -0.132 4.530 4.640 0.036 0.000 0.199 558 D C 2.010 178.379 176.300 0.115 0.000 0.984 558 D CA 1.044 55.099 54.000 0.092 0.000 0.834 558 D CB -0.081 40.750 40.800 0.053 0.000 0.955 558 D HN -0.024 nan 8.370 nan 0.000 0.465 559 V N 0.867 120.863 119.914 0.135 0.000 2.261 559 V HA -0.243 3.898 4.120 0.036 0.000 0.246 559 V C 2.246 178.375 176.094 0.058 0.000 1.047 559 V CA 1.401 63.734 62.300 0.055 0.000 1.015 559 V CB -0.726 31.088 31.823 -0.014 0.000 0.642 559 V HN 0.042 nan 8.190 nan 0.000 0.446 560 F N 0.338 120.343 119.950 0.092 0.000 2.095 560 F HA -0.201 4.347 4.527 0.034 0.000 0.298 560 F C 2.661 178.505 175.800 0.073 0.000 1.104 560 F CA 2.298 60.359 58.000 0.101 0.000 1.232 560 F CB -0.527 38.585 39.000 0.186 0.000 0.987 560 F HN -0.028 nan 8.300 nan 0.000 0.475 561 R N 0.806 121.469 120.500 0.271 0.000 2.080 561 R HA -0.189 4.173 4.340 0.036 0.000 0.236 561 R C 2.152 178.511 176.300 0.098 0.000 1.137 561 R CA 1.732 57.925 56.100 0.154 0.000 0.943 561 R CB -0.709 29.657 30.300 0.111 0.000 0.846 561 R HN 0.300 nan 8.270 nan 0.000 0.431 562 L N 0.759 122.026 121.223 0.074 0.000 2.349 562 L HA -0.156 4.205 4.340 0.036 0.000 0.220 562 L C 1.821 178.706 176.870 0.025 0.000 1.130 562 L CA 0.799 55.663 54.840 0.039 0.000 0.791 562 L CB -0.118 41.955 42.059 0.024 0.000 0.918 562 L HN 0.323 nan 8.230 nan 0.000 0.444 563 L N -0.867 120.372 121.223 0.027 0.000 2.640 563 L HA 0.240 4.602 4.340 0.036 0.000 0.230 563 L C 1.370 178.261 176.870 0.036 0.000 1.123 563 L CA 0.282 55.124 54.840 0.004 0.000 0.900 563 L CB -0.020 42.007 42.059 -0.054 0.000 1.146 563 L HN 0.370 nan 8.230 nan 0.000 0.484 564 G N 1.121 109.961 108.800 0.066 0.000 2.176 564 G HA2 -0.278 3.703 3.960 0.036 0.000 0.252 564 G HA3 -0.278 3.703 3.960 0.036 0.000 0.252 564 G C -0.029 174.935 174.900 0.107 0.000 1.024 564 G CA 0.072 45.217 45.100 0.076 0.000 0.755 564 G HN 0.242 nan 8.290 nan 0.000 0.507 565 L N 1.159 122.480 121.223 0.164 0.000 2.325 565 L HA 0.543 4.904 4.340 0.036 0.000 0.278 565 L C -1.620 175.428 176.870 0.297 0.000 1.023 565 L CA -2.393 52.592 54.840 0.242 0.000 0.811 565 L CB 2.019 44.266 42.059 0.314 0.000 1.249 565 L HN -0.043 nan 8.230 nan 0.000 0.431 566 P HA 0.023 nan 4.420 nan 0.000 0.280 566 P C -0.968 176.360 177.300 0.047 0.000 1.244 566 P CA -0.258 62.925 63.100 0.140 0.000 0.784 566 P CB 0.570 32.329 31.700 0.099 0.000 0.913 567 Y N 4.126 124.280 120.300 -0.245 0.000 2.683 567 Y HA -0.001 4.570 4.550 0.035 0.000 0.340 567 Y C 0.534 176.072 175.900 -0.604 0.000 1.245 567 Y CA 0.541 58.200 58.100 -0.734 0.000 1.485 567 Y CB 0.582 38.766 38.460 -0.459 0.000 1.328 567 Y HN 0.324 nan 8.280 nan 0.000 0.603 568 R N 4.483 123.947 120.500 -1.727 0.000 2.575 568 R HA 0.222 4.583 4.340 0.036 0.000 0.293 568 R C -0.916 174.674 176.300 -1.184 0.000 0.983 568 R CA -1.099 54.416 56.100 -0.975 0.000 0.887 568 R CB 1.583 31.632 30.300 -0.419 0.000 1.184 568 R HN 0.620 nan 8.270 nan 0.000 0.445 569 E N 2.715 122.522 120.200 -0.654 0.000 2.404 569 E HA 0.023 4.394 4.350 0.036 0.000 0.261 569 E C -1.662 174.726 176.600 -0.353 0.000 1.074 569 E CA -1.834 54.330 56.400 -0.393 0.000 0.917 569 E CB 0.528 30.129 29.700 -0.166 0.000 0.965 569 E HN 0.298 nan 8.360 nan 0.000 0.433 570 P HA -0.216 nan 4.420 nan 0.000 0.216 570 P C 0.972 178.126 177.300 -0.244 0.000 1.154 570 P CA 2.310 65.264 63.100 -0.243 0.000 0.865 570 P CB 0.151 31.765 31.700 -0.144 0.000 0.789 571 A N -0.185 122.530 122.820 -0.176 0.000 2.019 571 A HA -0.209 4.132 4.320 0.036 0.000 0.219 571 A C 1.796 179.308 177.584 -0.119 0.000 1.164 571 A CA 1.447 53.405 52.037 -0.131 0.000 0.644 571 A CB -1.030 17.912 19.000 -0.096 0.000 0.805 571 A HN 0.277 nan 8.150 nan 0.000 0.449 572 E N -0.784 119.316 120.200 -0.166 0.000 2.476 572 E HA 0.031 4.402 4.350 0.036 0.000 0.191 572 E C 0.872 177.388 176.600 -0.140 0.000 1.064 572 E CA 0.001 56.342 56.400 -0.098 0.000 0.866 572 E CB 0.109 29.737 29.700 -0.119 0.000 0.952 572 E HN 0.558 nan 8.360 nan 0.000 0.492 573 R N 0.607 120.865 120.500 -0.404 0.000 2.509 573 R HA 0.063 4.424 4.340 0.036 0.000 0.300 573 R C 0.040 176.066 176.300 -0.456 0.000 0.985 573 R CA -0.094 55.446 56.100 -0.934 0.000 1.092 573 R CB 0.309 29.728 30.300 -1.468 0.000 1.237 573 R HN -0.069 nan 8.270 nan 0.000 0.546 574 D N 0.756 121.132 120.400 -0.040 0.000 2.801 574 D HA -0.010 4.651 4.640 0.036 0.000 0.232 574 D C -0.431 176.074 176.300 0.341 0.000 1.128 574 D CA -0.018 54.036 54.000 0.089 0.000 1.003 574 D CB 0.068 40.895 40.800 0.045 0.000 1.110 574 D HN 0.016 nan 8.370 nan 0.000 0.477 575 W N 0.000 121.301 121.300 0.002 0.000 2.388 575 W HA 0.000 4.681 4.660 0.035 0.000 0.303 575 W CA 0.000 57.379 57.345 0.056 0.000 1.226 575 W CB 0.000 29.422 29.460 -0.063 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535