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 2bv5_1_A DATA FIRST_RESID 256 DATA SEQUENCE SPSRVLQAEE LHEKALDPFL LQAEFFEIPM NFVDPKEYDI PGLVRKNRYK DATA SEQUENCE TILPNPHSRV CLTSPDPDDP LSSYINANYI RGYGGEEKVY IATQGPIVST DATA SEQUENCE VADFWRMVWQ EHTPIIVMIT NIEEMNEKCT EYWPEEQVAY DGVEITVQKV DATA SEQUENCE IHTEDYRLRL ISLKSGTEER GLKHYWFTSW PDQKTPDRAP PLLHLVREVE DATA SEQUENCE EAAQQEGPHC APIIVHXSAG IGRTGCFIAT SICCQQLRQE GVVDILKTTC DATA SEQUENCE QLRQDRGGMI QTCEQYQFVH HVMSLYEKQL SH 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 256 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.600 174.600 0.000 0.000 1.055 256 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 256 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 257 P HA 0.355 nan 4.420 nan 0.000 0.265 257 P C -1.193 176.120 177.300 0.022 0.000 1.187 257 P CA 0.059 63.165 63.100 0.010 0.000 0.766 257 P CB 0.586 32.290 31.700 0.006 0.000 0.820 258 S N 1.729 117.446 115.700 0.028 0.000 2.546 258 S HA 0.671 5.069 4.470 -0.121 0.000 0.272 258 S C -1.257 173.367 174.600 0.040 0.000 1.140 258 S CA -0.811 57.409 58.200 0.033 0.000 0.920 258 S CB 0.957 64.169 63.200 0.021 0.000 1.083 258 S HN 0.376 nan 8.310 nan 0.000 0.476 259 R N 3.941 124.470 120.500 0.048 0.000 2.680 259 R HA 0.466 4.734 4.340 -0.121 0.000 0.278 259 R C -1.831 174.490 176.300 0.034 0.000 1.582 259 R CA -0.335 55.794 56.100 0.048 0.000 1.177 259 R CB 0.742 31.086 30.300 0.074 0.000 1.232 259 R HN 0.481 nan 8.270 nan 0.000 0.528 260 V N 6.057 125.983 119.914 0.019 0.000 2.470 260 V HA 0.262 4.309 4.120 -0.121 0.000 0.276 260 V C 0.217 176.308 176.094 -0.005 0.000 1.040 260 V CA -0.142 62.161 62.300 0.005 0.000 1.008 260 V CB 0.826 32.652 31.823 0.004 0.000 0.990 260 V HN 0.554 nan 8.190 nan 0.000 0.477 261 L N 6.050 127.260 121.223 -0.020 0.000 2.287 261 L HA 0.460 4.727 4.340 -0.121 0.000 0.287 261 L C 0.413 177.244 176.870 -0.064 0.000 1.022 261 L CA -0.405 54.412 54.840 -0.038 0.000 0.814 261 L CB 1.200 43.234 42.059 -0.042 0.000 1.217 261 L HN 0.602 nan 8.230 nan 0.000 0.420 262 Q N 1.314 121.074 119.800 -0.067 0.000 2.407 262 Q HA 0.254 4.522 4.340 -0.121 0.000 0.214 262 Q C 1.116 177.025 176.000 -0.153 0.000 1.043 262 Q CA 0.119 55.869 55.803 -0.089 0.000 0.983 262 Q CB 1.092 29.791 28.738 -0.065 0.000 1.211 262 Q HN 0.813 nan 8.270 nan 0.000 0.564 263 A N 1.326 124.036 122.820 -0.183 0.000 1.859 263 A HA -0.327 3.921 4.320 -0.121 0.000 0.218 263 A C 2.250 179.526 177.584 -0.513 0.000 1.209 263 A CA 2.884 54.717 52.037 -0.341 0.000 0.639 263 A CB -1.415 17.475 19.000 -0.184 0.000 0.835 263 A HN 0.899 nan 8.150 nan 0.000 0.450 264 E N -0.526 119.547 120.200 -0.210 0.000 2.085 264 E HA -0.263 4.015 4.350 -0.121 0.000 0.194 264 E C 1.917 178.466 176.600 -0.085 0.000 0.994 264 E CA 1.792 58.144 56.400 -0.081 0.000 0.801 264 E CB -0.798 28.902 29.700 -0.001 0.000 0.743 264 E HN 0.849 nan 8.360 nan 0.000 0.453 265 E N -0.713 119.435 120.200 -0.087 0.000 2.150 265 E HA -0.111 4.167 4.350 -0.121 0.000 0.193 265 E C 2.143 178.709 176.600 -0.056 0.000 0.985 265 E CA 1.027 57.400 56.400 -0.045 0.000 0.814 265 E CB -0.104 29.580 29.700 -0.027 0.000 0.752 265 E HN 0.423 nan 8.360 nan 0.000 0.466 266 L N 0.982 122.113 121.223 -0.153 0.000 2.027 266 L HA -0.182 4.085 4.340 -0.121 0.000 0.206 266 L C 2.055 178.910 176.870 -0.026 0.000 1.074 266 L CA 1.888 56.656 54.840 -0.120 0.000 0.745 266 L CB -0.625 41.300 42.059 -0.222 0.000 0.898 266 L HN 0.208 nan 8.230 nan 0.000 0.433 267 H N -0.137 118.953 119.070 0.034 0.000 2.321 267 H HA -0.074 4.409 4.556 -0.121 0.000 0.300 267 H C 2.185 177.544 175.328 0.052 0.000 1.087 267 H CA 1.618 57.693 56.048 0.045 0.000 1.319 267 H CB -0.234 29.548 29.762 0.034 0.000 1.379 267 H HN 0.406 nan 8.280 nan 0.000 0.501 268 E N 0.760 121.047 120.200 0.145 0.000 2.072 268 E HA -0.107 4.171 4.350 -0.121 0.000 0.190 268 E C 2.268 178.907 176.600 0.066 0.000 0.982 268 E CA 0.590 57.047 56.400 0.096 0.000 0.803 268 E CB -0.034 29.708 29.700 0.069 0.000 0.755 268 E HN 0.213 nan 8.360 nan 0.000 0.453 269 K N 1.439 121.868 120.400 0.047 0.000 2.097 269 K HA -0.048 4.199 4.320 -0.121 0.000 0.206 269 K C 1.829 178.391 176.600 -0.064 0.000 1.049 269 K CA 1.413 57.703 56.287 0.005 0.000 0.933 269 K CB -0.447 32.076 32.500 0.038 0.000 0.717 269 K HN 0.059 nan 8.250 nan 0.000 0.442 270 A N 0.023 122.846 122.820 0.006 0.000 2.067 270 A HA 0.019 4.266 4.320 -0.121 0.000 0.219 270 A C 1.758 179.321 177.584 -0.035 0.000 1.158 270 A CA 1.108 53.108 52.037 -0.062 0.000 0.661 270 A CB -0.352 18.706 19.000 0.097 0.000 0.801 270 A HN 0.314 nan 8.150 nan 0.000 0.452 271 L N -0.618 120.644 121.223 0.065 0.000 2.667 271 L HA 0.164 4.432 4.340 -0.121 0.000 0.232 271 L C 0.019 176.928 176.870 0.066 0.000 1.138 271 L CA -0.081 54.822 54.840 0.105 0.000 0.921 271 L CB 0.232 42.362 42.059 0.118 0.000 1.180 271 L HN 0.144 nan 8.230 nan 0.000 0.487 272 D N 1.157 121.574 120.400 0.029 0.000 2.479 272 D HA 0.170 4.738 4.640 -0.121 0.000 0.247 272 D C -1.584 174.730 176.300 0.024 0.000 1.119 272 D CA -2.117 51.921 54.000 0.062 0.000 0.922 272 D CB 1.385 42.230 40.800 0.074 0.000 1.014 272 D HN -0.070 nan 8.370 nan 0.000 0.510 273 P HA -0.083 nan 4.420 nan 0.000 0.223 273 P C 1.396 178.622 177.300 -0.123 0.000 1.151 273 P CA 0.557 63.585 63.100 -0.119 0.000 0.787 273 P CB 0.146 31.721 31.700 -0.209 0.000 0.788 274 F N -0.250 119.725 119.950 0.041 0.000 2.128 274 F HA -0.085 4.370 4.527 -0.120 0.000 0.295 274 F C 2.440 178.278 175.800 0.063 0.000 1.100 274 F CA 0.658 58.692 58.000 0.056 0.000 1.260 274 F CB -1.126 37.900 39.000 0.044 0.000 1.009 274 F HN -0.179 nan 8.300 nan 0.000 0.476 275 L N 0.234 121.595 121.223 0.229 0.000 2.046 275 L HA -0.157 4.111 4.340 -0.121 0.000 0.208 275 L C 2.038 178.978 176.870 0.117 0.000 1.077 275 L CA 1.633 56.560 54.840 0.145 0.000 0.747 275 L CB -0.875 41.243 42.059 0.099 0.000 0.896 275 L HN 0.116 nan 8.230 nan 0.000 0.432 276 L N -0.412 120.847 121.223 0.061 0.000 2.013 276 L HA -0.291 3.977 4.340 -0.121 0.000 0.212 276 L C 2.823 179.781 176.870 0.147 0.000 1.073 276 L CA 2.100 56.975 54.840 0.059 0.000 0.753 276 L CB -0.775 41.233 42.059 -0.086 0.000 0.890 276 L HN 0.542 nan 8.230 nan 0.000 0.432 277 Q N -0.249 119.638 119.800 0.145 0.000 2.119 277 Q HA -0.154 4.113 4.340 -0.121 0.000 0.201 277 Q C 2.218 178.422 176.000 0.340 0.000 0.972 277 Q CA 1.362 57.331 55.803 0.275 0.000 0.847 277 Q CB -0.406 28.536 28.738 0.340 0.000 0.903 277 Q HN 0.423 nan 8.270 nan 0.000 0.433 278 A N 1.730 124.697 122.820 0.245 0.000 1.902 278 A HA -0.262 3.985 4.320 -0.121 0.000 0.217 278 A C 2.039 179.713 177.584 0.150 0.000 1.181 278 A CA 1.675 53.833 52.037 0.202 0.000 0.623 278 A CB -0.625 18.471 19.000 0.161 0.000 0.818 278 A HN 0.604 nan 8.150 nan 0.000 0.443 279 E N -1.483 118.797 120.200 0.132 0.000 2.028 279 E HA -0.173 4.105 4.350 -0.121 0.000 0.191 279 E C 1.815 178.400 176.600 -0.026 0.000 0.988 279 E CA 1.187 57.642 56.400 0.092 0.000 0.799 279 E CB -0.286 29.519 29.700 0.175 0.000 0.755 279 E HN 0.538 nan 8.360 nan 0.000 0.447 280 F N 0.380 120.148 119.950 -0.303 0.000 2.095 280 F HA -0.163 4.291 4.527 -0.121 0.000 0.298 280 F C 1.564 177.017 175.800 -0.578 0.000 1.104 280 F CA 1.514 59.074 58.000 -0.734 0.000 1.232 280 F CB -0.327 38.078 39.000 -0.992 0.000 0.987 280 F HN 0.025 nan 8.300 nan 0.000 0.475 281 F N 0.396 120.259 119.950 -0.144 0.000 2.802 281 F HA 0.022 4.476 4.527 -0.121 0.000 0.300 281 F C 1.891 177.581 175.800 -0.184 0.000 1.168 281 F CA 0.444 58.325 58.000 -0.198 0.000 1.433 281 F CB -0.358 38.630 39.000 -0.020 0.000 1.115 281 F HN 0.059 nan 8.300 nan 0.000 0.582 282 E N 0.386 120.550 120.200 -0.061 0.000 2.479 282 E HA 0.101 4.379 4.350 -0.121 0.000 0.193 282 E C 0.467 176.977 176.600 -0.150 0.000 1.049 282 E CA 0.042 56.400 56.400 -0.070 0.000 0.870 282 E CB 0.324 30.008 29.700 -0.027 0.000 0.944 282 E HN 0.374 nan 8.360 nan 0.000 0.492 283 I N 3.448 123.845 120.570 -0.289 0.000 2.396 283 I HA 0.121 4.219 4.170 -0.121 0.000 0.289 283 I C -2.155 173.787 176.117 -0.292 0.000 1.056 283 I CA -2.095 59.027 61.300 -0.296 0.000 1.365 283 I CB 0.303 38.056 38.000 -0.411 0.000 1.407 283 I HN -0.260 nan 8.210 nan 0.000 0.509 284 P HA 0.078 nan 4.420 nan 0.000 0.268 284 P C 0.427 177.570 177.300 -0.261 0.000 1.205 284 P CA -0.390 62.598 63.100 -0.187 0.000 0.771 284 P CB 0.644 32.270 31.700 -0.123 0.000 0.858 285 M N 2.420 121.825 119.600 -0.324 0.000 2.229 285 M HA -0.086 4.322 4.480 -0.121 0.000 0.264 285 M C 0.456 176.460 176.300 -0.493 0.000 1.063 285 M CA 1.150 56.121 55.300 -0.547 0.000 1.114 285 M CB -1.400 30.709 32.600 -0.818 0.000 1.387 285 M HN 0.450 nan 8.290 nan 0.000 0.420 286 N N -0.810 117.726 118.700 -0.273 0.000 2.754 286 N HA -0.210 4.458 4.740 -0.121 0.000 0.248 286 N C -0.885 174.617 175.510 -0.013 0.000 1.093 286 N CA 0.317 53.299 53.050 -0.113 0.000 0.699 286 N CB -1.732 36.712 38.487 -0.071 0.000 1.016 286 N HN 0.419 nan 8.380 nan 0.000 0.552 287 F N -0.640 119.330 119.950 0.032 0.000 2.490 287 F HA 0.201 4.655 4.527 -0.121 0.000 0.336 287 F C 1.398 177.234 175.800 0.061 0.000 1.178 287 F CA -0.688 57.342 58.000 0.050 0.000 1.301 287 F CB 0.558 39.584 39.000 0.043 0.000 1.175 287 F HN -0.233 nan 8.300 nan 0.000 0.593 288 V N 1.352 121.457 119.914 0.318 0.000 2.539 288 V HA 0.052 4.099 4.120 -0.121 0.000 0.292 288 V C -0.127 176.053 176.094 0.142 0.000 1.045 288 V CA -0.826 61.596 62.300 0.204 0.000 0.945 288 V CB 1.416 33.386 31.823 0.244 0.000 0.993 288 V HN 0.548 nan 8.190 nan 0.000 0.464 289 D N 5.647 126.100 120.400 0.088 0.000 2.401 289 D HA 0.126 4.694 4.640 -0.121 0.000 0.254 289 D C -1.569 174.755 176.300 0.039 0.000 1.192 289 D CA -1.667 52.363 54.000 0.050 0.000 0.885 289 D CB 1.860 42.672 40.800 0.021 0.000 1.147 289 D HN 0.219 nan 8.370 nan 0.000 0.478 290 P HA -0.168 nan 4.420 nan 0.000 0.218 290 P C 1.223 178.536 177.300 0.021 0.000 1.146 290 P CA 2.144 65.278 63.100 0.057 0.000 0.813 290 P CB 0.086 31.807 31.700 0.034 0.000 0.778 291 K N 0.378 120.773 120.400 -0.009 0.000 2.228 291 K HA -0.260 3.988 4.320 -0.121 0.000 0.205 291 K C 1.984 178.529 176.600 -0.091 0.000 1.045 291 K CA 2.151 58.417 56.287 -0.035 0.000 0.931 291 K CB -1.768 30.714 32.500 -0.030 0.000 0.727 291 K HN 0.222 nan 8.250 nan 0.000 0.458 292 E N -0.962 119.143 120.200 -0.158 0.000 2.160 292 E HA -0.122 4.155 4.350 -0.121 0.000 0.195 292 E C 0.122 176.373 176.600 -0.582 0.000 0.991 292 E CA 1.244 57.409 56.400 -0.391 0.000 0.810 292 E CB -0.171 29.222 29.700 -0.511 0.000 0.742 292 E HN 0.791 nan 8.360 nan 0.000 0.466 293 Y N -0.784 119.501 120.300 -0.024 0.000 2.617 293 Y HA 0.306 4.786 4.550 -0.118 0.000 0.328 293 Y C 0.101 175.939 175.900 -0.103 0.000 0.946 293 Y CA -0.053 57.998 58.100 -0.082 0.000 1.241 293 Y CB 0.010 38.381 38.460 -0.148 0.000 1.226 293 Y HN 0.016 nan 8.280 nan 0.000 0.582 294 D N 1.732 122.137 120.400 0.008 0.000 2.608 294 D HA 0.488 5.056 4.640 -0.121 0.000 0.224 294 D C 0.008 176.301 176.300 -0.012 0.000 1.123 294 D CA 0.108 54.104 54.000 -0.008 0.000 1.030 294 D CB -0.582 40.207 40.800 -0.018 0.000 1.093 294 D HN 0.390 nan 8.370 nan 0.000 0.497 295 I N 0.443 121.001 120.570 -0.019 0.000 2.465 295 I HA 0.352 4.449 4.170 -0.121 0.000 0.291 295 I C -2.331 173.763 176.117 -0.039 0.000 1.014 295 I CA -2.478 58.807 61.300 -0.025 0.000 1.093 295 I CB 2.628 40.613 38.000 -0.025 0.000 1.267 295 I HN 0.044 nan 8.210 nan 0.000 0.431 296 P HA 0.074 nan 4.420 nan 0.000 0.262 296 P C 0.843 178.121 177.300 -0.037 0.000 1.182 296 P CA 0.756 63.840 63.100 -0.028 0.000 0.761 296 P CB 0.517 32.207 31.700 -0.017 0.000 0.795 297 G N 2.398 111.173 108.800 -0.042 0.000 2.234 297 G HA2 -0.346 3.542 3.960 -0.121 0.000 0.260 297 G HA3 -0.346 3.542 3.960 -0.121 0.000 0.260 297 G C 0.795 175.653 174.900 -0.071 0.000 0.987 297 G CA 0.314 45.388 45.100 -0.044 0.000 0.625 297 G HN 0.559 nan 8.290 nan 0.000 0.532 298 L N 1.329 122.487 121.223 -0.110 0.000 2.093 298 L HA 0.031 4.299 4.340 -0.121 0.000 0.208 298 L C 3.125 179.876 176.870 -0.199 0.000 1.085 298 L CA 2.303 57.016 54.840 -0.213 0.000 0.755 298 L CB -0.215 41.659 42.059 -0.309 0.000 0.904 298 L HN 0.631 nan 8.230 nan 0.000 0.435 299 V N -2.535 117.302 119.914 -0.128 0.000 2.453 299 V HA -0.324 3.724 4.120 -0.121 0.000 0.252 299 V C 2.438 178.488 176.094 -0.074 0.000 1.068 299 V CA 1.915 64.161 62.300 -0.091 0.000 1.070 299 V CB -1.168 30.618 31.823 -0.061 0.000 0.664 299 V HN 0.456 nan 8.190 nan 0.000 0.461 300 R N 0.421 120.883 120.500 -0.064 0.000 2.241 300 R HA -0.024 4.244 4.340 -0.121 0.000 0.224 300 R C 2.132 178.407 176.300 -0.043 0.000 1.101 300 R CA 1.241 57.310 56.100 -0.051 0.000 0.995 300 R CB -0.230 30.047 30.300 -0.039 0.000 0.870 300 R HN 0.586 nan 8.270 nan 0.000 0.463 301 K N -0.206 120.176 120.400 -0.029 0.000 2.404 301 K HA 0.090 4.338 4.320 -0.121 0.000 0.194 301 K C -0.066 176.563 176.600 0.047 0.000 1.023 301 K CA 0.079 56.385 56.287 0.032 0.000 1.094 301 K CB 0.369 32.953 32.500 0.140 0.000 0.841 301 K HN 0.077 nan 8.250 nan 0.000 0.523 302 N N 0.859 119.556 118.700 -0.004 0.000 2.362 302 N HA 0.192 4.859 4.740 -0.121 0.000 0.298 302 N C 0.484 175.927 175.510 -0.111 0.000 1.048 302 N CA -0.232 52.810 53.050 -0.014 0.000 0.858 302 N CB 1.622 40.110 38.487 0.002 0.000 1.218 302 N HN -0.082 nan 8.380 nan 0.000 0.488 303 R N 1.091 121.483 120.500 -0.181 0.000 2.075 303 R HA -0.012 4.256 4.340 -0.121 0.000 0.232 303 R C -0.128 175.780 176.300 -0.652 0.000 1.126 303 R CA 1.408 57.215 56.100 -0.488 0.000 0.963 303 R CB 0.057 29.933 30.300 -0.706 0.000 0.858 303 R HN 0.551 nan 8.270 nan 0.000 0.435 304 Y N -1.266 119.017 120.300 -0.028 0.000 2.373 304 Y HA 0.141 4.619 4.550 -0.121 0.000 0.336 304 Y C 0.794 176.663 175.900 -0.052 0.000 0.979 304 Y CA -0.843 57.232 58.100 -0.041 0.000 1.080 304 Y CB 2.002 40.433 38.460 -0.048 0.000 1.190 304 Y HN -0.384 nan 8.280 nan 0.000 0.446 305 K N -0.722 119.722 120.400 0.073 0.000 2.148 305 K HA -0.097 4.151 4.320 -0.121 0.000 0.204 305 K C 1.681 178.278 176.600 -0.005 0.000 1.050 305 K CA 1.767 58.066 56.287 0.020 0.000 0.942 305 K CB -0.556 31.948 32.500 0.006 0.000 0.724 305 K HN 0.929 nan 8.250 nan 0.000 0.446 306 T N -1.897 112.628 114.554 -0.049 0.000 3.065 306 T HA 0.254 4.532 4.350 -0.121 0.000 0.252 306 T C 0.719 175.224 174.700 -0.325 0.000 1.099 306 T CA 0.091 62.075 62.100 -0.192 0.000 1.063 306 T CB -0.298 68.400 68.868 -0.283 0.000 0.948 306 T HN 0.210 nan 8.240 nan 0.000 0.506 307 I N 2.396 122.874 120.570 -0.153 0.000 2.347 307 I HA 0.440 4.538 4.170 -0.121 0.000 0.283 307 I C -0.713 175.432 176.117 0.048 0.000 1.058 307 I CA -0.691 60.551 61.300 -0.096 0.000 1.202 307 I CB 0.892 38.876 38.000 -0.026 0.000 1.386 307 I HN 0.123 nan 8.210 nan 0.000 0.475 308 L N 7.502 128.779 121.223 0.091 0.000 2.333 308 L HA 0.645 4.912 4.340 -0.121 0.000 0.263 308 L C -2.476 174.497 176.870 0.171 0.000 1.014 308 L CA -2.077 52.847 54.840 0.141 0.000 0.820 308 L CB 2.389 44.589 42.059 0.236 0.000 1.352 308 L HN 0.251 nan 8.230 nan 0.000 0.421 309 P HA 0.149 nan 4.420 nan 0.000 0.282 309 P C -1.293 176.162 177.300 0.258 0.000 1.262 309 P CA -0.497 62.663 63.100 0.100 0.000 0.773 309 P CB 0.418 32.077 31.700 -0.068 0.000 0.879 310 N N 5.434 124.259 118.700 0.209 0.000 2.454 310 N HA 0.007 4.675 4.740 -0.121 0.000 0.260 310 N C -1.208 174.443 175.510 0.235 0.000 1.218 310 N CA -0.848 52.355 53.050 0.254 0.000 0.904 310 N CB -0.275 38.382 38.487 0.283 0.000 1.065 310 N HN 0.360 nan 8.380 nan 0.000 0.462 311 P HA -0.207 nan 4.420 nan 0.000 0.218 311 P C 0.999 178.405 177.300 0.178 0.000 1.149 311 P CA 1.380 64.621 63.100 0.234 0.000 0.817 311 P CB -0.079 31.707 31.700 0.143 0.000 0.785 312 H N 0.421 119.554 119.070 0.104 0.000 2.457 312 H HA 0.035 4.519 4.556 -0.119 0.000 0.294 312 H C 0.976 176.376 175.328 0.120 0.000 1.064 312 H CA 1.838 57.942 56.048 0.092 0.000 1.330 312 H CB -0.837 28.966 29.762 0.068 0.000 1.395 312 H HN 0.189 nan 8.280 nan 0.000 0.541 313 S N -0.278 115.071 115.700 -0.585 0.000 2.593 313 S HA 0.185 4.583 4.470 -0.121 0.000 0.236 313 S C 0.839 175.386 174.600 -0.088 0.000 0.991 313 S CA -0.802 57.207 58.200 -0.318 0.000 0.963 313 S CB 0.381 63.280 63.200 -0.501 0.000 0.865 313 S HN 0.294 nan 8.310 nan 0.000 0.488 314 R N 1.588 122.052 120.500 -0.060 0.000 2.590 314 R HA 0.299 4.567 4.340 -0.121 0.000 0.274 314 R C -0.827 175.365 176.300 -0.179 0.000 1.061 314 R CA -0.138 55.903 56.100 -0.098 0.000 1.081 314 R CB 0.422 30.733 30.300 0.020 0.000 0.984 314 R HN 0.175 nan 8.270 nan 0.000 0.448 315 V N 5.391 125.064 119.914 -0.402 0.000 2.455 315 V HA 0.123 4.171 4.120 -0.121 0.000 0.273 315 V C 0.030 175.989 176.094 -0.224 0.000 1.045 315 V CA -0.489 61.533 62.300 -0.463 0.000 0.976 315 V CB 0.760 32.208 31.823 -0.625 0.000 0.993 315 V HN 0.803 nan 8.190 nan 0.000 0.475 316 C N 6.401 125.655 119.300 -0.077 0.000 2.355 316 C HA 0.583 4.970 4.460 -0.121 0.000 0.332 316 C C 0.250 175.228 174.990 -0.019 0.000 1.255 316 C CA -0.950 58.048 59.018 -0.033 0.000 1.792 316 C CB 0.563 28.325 27.740 0.036 0.000 2.300 316 C HN 0.729 nan 8.230 nan 0.000 0.515 317 L N 3.247 124.455 121.223 -0.026 0.000 2.276 317 L HA 0.314 4.582 4.340 -0.121 0.000 0.286 317 L C 1.537 178.424 176.870 0.028 0.000 1.061 317 L CA 0.092 54.929 54.840 -0.006 0.000 0.807 317 L CB 1.309 43.355 42.059 -0.022 0.000 1.177 317 L HN 0.945 nan 8.230 nan 0.000 0.429 318 T N -2.788 111.793 114.554 0.045 0.000 3.065 318 T HA 0.135 4.412 4.350 -0.121 0.000 0.252 318 T C 0.659 175.392 174.700 0.054 0.000 1.099 318 T CA -0.156 61.976 62.100 0.053 0.000 1.063 318 T CB 0.178 69.083 68.868 0.062 0.000 0.948 318 T HN 0.446 nan 8.240 nan 0.000 0.506 319 S N 2.253 117.986 115.700 0.056 0.000 2.600 319 S HA 0.542 4.940 4.470 -0.121 0.000 0.300 319 S C -2.175 172.450 174.600 0.042 0.000 1.087 319 S CA -1.359 56.872 58.200 0.051 0.000 0.965 319 S CB 2.314 65.550 63.200 0.060 0.000 1.089 319 S HN 0.051 nan 8.310 nan 0.000 0.496 320 P HA 0.141 nan 4.420 nan 0.000 0.230 320 P C -0.453 176.865 177.300 0.031 0.000 1.168 320 P CA 0.857 63.976 63.100 0.031 0.000 0.793 320 P CB 0.104 31.819 31.700 0.026 0.000 0.851 321 D N 0.288 120.707 120.400 0.033 0.000 2.389 321 D HA 0.176 4.744 4.640 -0.121 0.000 0.256 321 D C -1.907 174.415 176.300 0.037 0.000 1.239 321 D CA -2.208 51.811 54.000 0.032 0.000 0.925 321 D CB 1.598 42.416 40.800 0.029 0.000 1.145 321 D HN -0.053 nan 8.370 nan 0.000 0.542 322 P HA 0.011 nan 4.420 nan 0.000 0.229 322 P C 0.268 177.593 177.300 0.042 0.000 1.160 322 P CA 0.477 63.602 63.100 0.042 0.000 0.777 322 P CB 0.631 32.355 31.700 0.042 0.000 0.814 323 D N -0.470 119.952 120.400 0.036 0.000 2.349 323 D HA -0.002 4.566 4.640 -0.121 0.000 0.224 323 D C 0.260 176.581 176.300 0.035 0.000 1.029 323 D CA 0.787 54.807 54.000 0.034 0.000 0.879 323 D CB -0.360 40.457 40.800 0.027 0.000 0.906 323 D HN 0.191 nan 8.370 nan 0.000 0.528 324 D N 0.343 120.766 120.400 0.038 0.000 2.381 324 D HA 0.115 4.683 4.640 -0.121 0.000 0.235 324 D C -1.797 174.534 176.300 0.052 0.000 1.068 324 D CA -2.227 51.797 54.000 0.039 0.000 0.832 324 D CB 2.471 43.291 40.800 0.034 0.000 1.101 324 D HN -0.133 nan 8.370 nan 0.000 0.515 325 P HA -0.101 nan 4.420 nan 0.000 0.223 325 P C 1.491 178.846 177.300 0.092 0.000 1.151 325 P CA 0.121 63.269 63.100 0.080 0.000 0.787 325 P CB 0.725 32.468 31.700 0.071 0.000 0.788 326 L N 0.408 121.667 121.223 0.059 0.000 2.049 326 L HA -0.009 4.259 4.340 -0.121 0.000 0.203 326 L C 2.394 179.314 176.870 0.084 0.000 1.074 326 L CA 1.937 56.809 54.840 0.054 0.000 0.749 326 L CB -1.418 40.653 42.059 0.020 0.000 0.907 326 L HN -0.155 nan 8.230 nan 0.000 0.439 327 S N -0.817 114.920 115.700 0.062 0.000 2.400 327 S HA -0.144 4.253 4.470 -0.121 0.000 0.232 327 S C 1.796 176.432 174.600 0.060 0.000 1.025 327 S CA 1.453 59.686 58.200 0.054 0.000 0.993 327 S CB -0.366 62.858 63.200 0.041 0.000 0.808 327 S HN 0.518 nan 8.310 nan 0.000 0.478 328 S N -0.230 115.515 115.700 0.075 0.000 2.558 328 S HA 0.166 4.564 4.470 -0.121 0.000 0.217 328 S C 0.181 174.817 174.600 0.061 0.000 0.975 328 S CA -0.268 57.969 58.200 0.062 0.000 0.912 328 S CB -0.127 63.115 63.200 0.069 0.000 0.776 328 S HN 0.594 nan 8.310 nan 0.000 0.526 329 Y N 1.951 122.232 120.300 -0.031 0.000 2.316 329 Y HA 0.614 5.092 4.550 -0.120 0.000 0.331 329 Y C -0.432 175.409 175.900 -0.099 0.000 1.083 329 Y CA -0.862 57.194 58.100 -0.074 0.000 1.206 329 Y CB 0.387 38.796 38.460 -0.086 0.000 1.195 329 Y HN 0.095 nan 8.280 nan 0.000 0.497 330 I N 5.911 125.949 120.570 -0.887 0.000 2.802 330 I HA 0.278 4.376 4.170 -0.121 0.000 0.298 330 I C -1.184 174.288 176.117 -1.074 0.000 1.176 330 I CA -0.953 59.869 61.300 -0.796 0.000 1.025 330 I CB 1.669 39.433 38.000 -0.394 0.000 1.243 330 I HN 0.643 nan 8.210 nan 0.000 0.424 331 N N 5.993 124.274 118.700 -0.699 0.000 2.549 331 N HA 0.501 5.169 4.740 -0.121 0.000 0.267 331 N C -1.221 174.122 175.510 -0.278 0.000 1.182 331 N CA 0.251 53.050 53.050 -0.418 0.000 1.019 331 N CB 0.214 38.619 38.487 -0.136 0.000 1.380 331 N HN 0.670 nan 8.380 nan 0.000 0.505 332 A N 2.963 125.596 122.820 -0.311 0.000 2.589 332 A HA 0.608 4.856 4.320 -0.121 0.000 0.296 332 A C -1.251 176.174 177.584 -0.266 0.000 1.062 332 A CA -0.892 50.995 52.037 -0.251 0.000 0.686 332 A CB 1.074 19.896 19.000 -0.295 0.000 1.282 332 A HN 0.589 nan 8.150 nan 0.000 0.404 333 N N -0.235 118.337 118.700 -0.214 0.000 2.235 333 N HA 0.555 5.223 4.740 -0.121 0.000 0.293 333 N C -1.463 173.932 175.510 -0.191 0.000 1.083 333 N CA -0.475 52.447 53.050 -0.214 0.000 0.801 333 N CB 1.225 39.663 38.487 -0.081 0.000 1.559 333 N HN 0.608 nan 8.380 nan 0.000 0.472 334 Y N 1.147 121.421 120.300 -0.044 0.000 2.597 334 Y HA 0.189 4.667 4.550 -0.121 0.000 0.336 334 Y C 0.282 176.193 175.900 0.018 0.000 1.216 334 Y CA -0.103 57.989 58.100 -0.013 0.000 1.463 334 Y CB 0.493 38.933 38.460 -0.033 0.000 1.303 334 Y HN 0.177 nan 8.280 nan 0.000 0.576 335 I N 3.905 124.625 120.570 0.251 0.000 2.466 335 I HA 0.324 4.422 4.170 -0.121 0.000 0.289 335 I C -0.085 176.175 176.117 0.240 0.000 1.026 335 I CA -1.206 60.229 61.300 0.224 0.000 1.078 335 I CB 1.686 39.834 38.000 0.248 0.000 1.249 335 I HN 0.623 nan 8.210 nan 0.000 0.429 336 R N 2.557 123.162 120.500 0.176 0.000 2.643 336 R HA 0.462 4.729 4.340 -0.121 0.000 0.270 336 R C 0.728 177.149 176.300 0.202 0.000 1.061 336 R CA -0.025 56.157 56.100 0.136 0.000 1.107 336 R CB 0.850 31.204 30.300 0.090 0.000 0.999 336 R HN 0.861 nan 8.270 nan 0.000 0.460 337 G N 0.773 109.666 108.800 0.155 0.000 2.702 337 G HA2 0.076 3.963 3.960 -0.121 0.000 0.254 337 G HA3 0.076 3.963 3.960 -0.121 0.000 0.254 337 G C -1.207 173.797 174.900 0.174 0.000 1.380 337 G CA -0.511 44.727 45.100 0.231 0.000 1.042 337 G HN 0.558 nan 8.290 nan 0.000 0.557 338 Y N 0.506 120.850 120.300 0.073 0.000 2.712 338 Y HA 0.299 4.776 4.550 -0.121 0.000 0.333 338 Y C 1.431 177.342 175.900 0.018 0.000 1.225 338 Y CA 1.118 59.238 58.100 0.033 0.000 1.499 338 Y CB 0.438 38.908 38.460 0.016 0.000 1.288 338 Y HN 1.248 nan 8.280 nan 0.000 0.575 339 G N 3.127 111.474 108.800 -0.754 0.000 2.166 339 G HA2 -0.131 3.757 3.960 -0.121 0.000 0.260 339 G HA3 -0.131 3.757 3.960 -0.121 0.000 0.260 339 G C 1.050 175.809 174.900 -0.235 0.000 0.986 339 G CA 0.888 45.637 45.100 -0.585 0.000 0.683 339 G HN 2.197 nan 8.290 nan 0.000 0.527 340 G N -0.833 107.890 108.800 -0.129 0.000 2.143 340 G HA2 -0.239 3.649 3.960 -0.121 0.000 0.249 340 G HA3 -0.239 3.649 3.960 -0.121 0.000 0.249 340 G C 0.140 175.024 174.900 -0.027 0.000 0.981 340 G CA 1.222 46.292 45.100 -0.050 0.000 0.665 340 G HN 1.548 nan 8.290 nan 0.000 0.528 341 E N 0.888 121.071 120.200 -0.029 0.000 2.529 341 E HA 0.166 4.444 4.350 -0.121 0.000 0.259 341 E C 0.310 176.905 176.600 -0.008 0.000 0.966 341 E CA -0.031 56.359 56.400 -0.016 0.000 0.937 341 E CB 0.320 30.016 29.700 -0.007 0.000 0.923 341 E HN 0.348 nan 8.360 nan 0.000 0.468 342 E N 3.575 123.761 120.200 -0.023 0.000 2.354 342 E HA 0.010 4.288 4.350 -0.121 0.000 0.269 342 E C -0.150 176.417 176.600 -0.056 0.000 1.036 342 E CA -0.028 56.349 56.400 -0.038 0.000 0.876 342 E CB 0.876 30.532 29.700 -0.072 0.000 1.009 342 E HN 0.518 nan 8.360 nan 0.000 0.416 343 K N 0.275 120.653 120.400 -0.038 0.000 3.071 343 K HA -0.176 4.072 4.320 -0.121 0.000 0.265 343 K C 0.921 177.500 176.600 -0.034 0.000 1.060 343 K CA 0.188 56.461 56.287 -0.023 0.000 0.767 343 K CB -1.868 30.522 32.500 -0.185 0.000 1.241 343 K HN 0.232 nan 8.250 nan 0.000 0.486 344 V N -0.776 119.085 119.914 -0.089 0.000 2.453 344 V HA -0.148 3.900 4.120 -0.121 0.000 0.247 344 V C 0.902 176.672 176.094 -0.541 0.000 1.048 344 V CA 1.467 63.554 62.300 -0.354 0.000 1.049 344 V CB -0.406 31.128 31.823 -0.481 0.000 0.672 344 V HN 0.299 nan 8.190 nan 0.000 0.457 345 Y N -2.180 118.175 120.300 0.092 0.000 2.605 345 Y HA 0.691 5.167 4.550 -0.123 0.000 0.343 345 Y C -0.347 175.611 175.900 0.096 0.000 1.036 345 Y CA -1.209 56.945 58.100 0.090 0.000 1.065 345 Y CB 1.656 40.173 38.460 0.094 0.000 1.288 345 Y HN -0.184 nan 8.280 nan 0.000 0.481 346 I N 1.855 122.558 120.570 0.221 0.000 2.406 346 I HA 0.624 4.722 4.170 -0.121 0.000 0.290 346 I C -0.602 175.558 176.117 0.072 0.000 0.999 346 I CA -0.844 60.504 61.300 0.079 0.000 1.124 346 I CB 1.584 39.558 38.000 -0.045 0.000 1.289 346 I HN 0.733 nan 8.210 nan 0.000 0.441 347 A N 4.576 127.419 122.820 0.037 0.000 2.274 347 A HA 0.767 5.015 4.320 -0.121 0.000 0.309 347 A C -0.234 177.345 177.584 -0.008 0.000 1.226 347 A CA -0.262 51.792 52.037 0.029 0.000 0.853 347 A CB 1.132 20.151 19.000 0.032 0.000 1.146 347 A HN 0.638 nan 8.150 nan 0.000 0.518 348 T N 0.975 115.542 114.554 0.021 0.000 2.843 348 T HA 0.480 4.758 4.350 -0.121 0.000 0.302 348 T C -0.525 174.188 174.700 0.021 0.000 1.232 348 T CA -0.560 61.532 62.100 -0.013 0.000 1.009 348 T CB 1.198 70.041 68.868 -0.041 0.000 1.254 348 T HN 0.910 nan 8.240 nan 0.000 0.504 349 Q N 1.441 121.228 119.800 -0.022 0.000 2.417 349 Q HA 0.535 4.803 4.340 -0.121 0.000 0.241 349 Q C 0.577 176.496 176.000 -0.134 0.000 1.008 349 Q CA -0.650 55.146 55.803 -0.012 0.000 0.901 349 Q CB 0.216 28.953 28.738 -0.002 0.000 1.259 349 Q HN 0.761 nan 8.270 nan 0.000 0.489 350 G N 2.348 111.090 108.800 -0.097 0.000 2.340 350 G HA2 0.256 4.144 3.960 -0.121 0.000 0.245 350 G HA3 0.256 4.144 3.960 -0.121 0.000 0.245 350 G C -2.351 172.346 174.900 -0.337 0.000 1.294 350 G CA -0.960 43.977 45.100 -0.271 0.000 0.896 350 G HN 0.502 nan 8.290 nan 0.000 0.522 351 P HA 0.077 nan 4.420 nan 0.000 0.265 351 P C 0.403 177.555 177.300 -0.247 0.000 1.187 351 P CA 0.253 63.084 63.100 -0.448 0.000 0.766 351 P CB 0.573 31.849 31.700 -0.706 0.000 0.820 352 I N -0.506 119.952 120.570 -0.186 0.000 3.076 352 I HA 0.319 4.417 4.170 -0.121 0.000 0.313 352 I C 1.336 177.385 176.117 -0.115 0.000 1.053 352 I CA -1.018 60.203 61.300 -0.133 0.000 1.048 352 I CB 0.763 38.691 38.000 -0.119 0.000 1.264 352 I HN -0.002 nan 8.210 nan 0.000 0.498 353 V N 1.809 121.673 119.914 -0.084 0.000 2.324 353 V HA -0.274 3.773 4.120 -0.121 0.000 0.250 353 V C 2.590 178.652 176.094 -0.053 0.000 1.060 353 V CA 2.784 65.048 62.300 -0.060 0.000 1.042 353 V CB -1.075 30.724 31.823 -0.040 0.000 0.650 353 V HN 1.020 nan 8.190 nan 0.000 0.450 354 S N -0.256 115.413 115.700 -0.053 0.000 2.561 354 S HA -0.089 4.308 4.470 -0.121 0.000 0.225 354 S C 1.555 176.127 174.600 -0.047 0.000 0.977 354 S CA 1.062 59.239 58.200 -0.038 0.000 0.926 354 S CB -0.334 62.847 63.200 -0.032 0.000 0.769 354 S HN 0.776 nan 8.310 nan 0.000 0.533 355 T N -2.399 112.107 114.554 -0.080 0.000 3.084 355 T HA 0.354 4.632 4.350 -0.121 0.000 0.270 355 T C 1.309 175.926 174.700 -0.140 0.000 1.008 355 T CA 0.037 62.081 62.100 -0.093 0.000 0.900 355 T CB -0.037 68.771 68.868 -0.100 0.000 1.084 355 T HN 0.108 nan 8.240 nan 0.000 0.538 356 V N 1.921 121.731 119.914 -0.173 0.000 2.343 356 V HA -0.094 3.953 4.120 -0.121 0.000 0.247 356 V C 3.189 179.131 176.094 -0.253 0.000 1.051 356 V CA 2.177 64.325 62.300 -0.254 0.000 1.036 356 V CB -1.233 30.438 31.823 -0.253 0.000 0.654 356 V HN 0.716 nan 8.190 nan 0.000 0.451 357 A N -0.218 122.455 122.820 -0.245 0.000 1.898 357 A HA -0.230 4.018 4.320 -0.121 0.000 0.216 357 A C 1.973 179.568 177.584 0.020 0.000 1.181 357 A CA 1.882 53.852 52.037 -0.112 0.000 0.620 357 A CB -0.600 18.424 19.000 0.039 0.000 0.819 357 A HN 0.549 nan 8.150 nan 0.000 0.442 358 D N -0.876 119.512 120.400 -0.020 0.000 2.123 358 D HA -0.164 4.404 4.640 -0.121 0.000 0.196 358 D C 1.600 177.863 176.300 -0.063 0.000 0.992 358 D CA 1.343 55.325 54.000 -0.029 0.000 0.833 358 D CB -0.520 40.248 40.800 -0.054 0.000 0.954 358 D HN 0.495 nan 8.370 nan 0.000 0.455 359 F N -0.047 119.734 119.950 -0.282 0.000 2.095 359 F HA -0.188 4.253 4.527 -0.143 0.000 0.298 359 F C 2.068 177.647 175.800 -0.369 0.000 1.104 359 F CA 1.565 59.297 58.000 -0.447 0.000 1.232 359 F CB -0.478 38.068 39.000 -0.757 0.000 0.987 359 F HN -0.028 nan 8.300 nan 0.000 0.475 360 W N 0.622 121.917 121.300 -0.008 0.000 2.402 360 W HA -0.073 4.663 4.660 0.127 0.000 0.286 360 W C 2.620 179.135 176.519 -0.006 0.000 1.221 360 W CA 0.944 58.293 57.345 0.007 0.000 1.257 360 W CB -0.373 29.149 29.460 0.104 0.000 1.120 360 W HN -0.159 nan 8.180 nan 0.000 0.551 361 R N -0.102 120.512 120.500 0.189 0.000 2.091 361 R HA -0.212 4.056 4.340 -0.121 0.000 0.238 361 R C 2.183 178.527 176.300 0.074 0.000 1.136 361 R CA 1.861 58.042 56.100 0.136 0.000 0.959 361 R CB -0.788 29.557 30.300 0.075 0.000 0.856 361 R HN 0.293 nan 8.270 nan 0.000 0.437 362 M N 0.578 120.126 119.600 -0.086 0.000 2.086 362 M HA -0.174 4.233 4.480 -0.121 0.000 0.261 362 M C 2.051 178.260 176.300 -0.153 0.000 1.067 362 M CA 1.602 56.800 55.300 -0.170 0.000 1.116 362 M CB 0.028 32.425 32.600 -0.339 0.000 1.348 362 M HN -0.034 nan 8.290 nan 0.000 0.407 363 V N -0.122 119.657 119.914 -0.225 0.000 2.287 363 V HA -0.339 3.708 4.120 -0.121 0.000 0.248 363 V C 2.094 178.228 176.094 0.068 0.000 1.053 363 V CA 2.287 64.525 62.300 -0.104 0.000 1.027 363 V CB -1.104 30.710 31.823 -0.015 0.000 0.646 363 V HN 0.762 nan 8.190 nan 0.000 0.447 364 W N 0.689 121.986 121.300 -0.006 0.000 2.378 364 W HA -0.223 4.363 4.660 -0.124 0.000 0.313 364 W C 2.579 179.024 176.519 -0.123 0.000 1.197 364 W CA 2.078 59.394 57.345 -0.048 0.000 1.304 364 W CB -0.276 29.181 29.460 -0.006 0.000 1.148 364 W HN 0.361 nan 8.180 nan 0.000 0.494 365 Q N 0.260 120.105 119.800 0.074 0.000 2.135 365 Q HA -0.221 4.047 4.340 -0.121 0.000 0.204 365 Q C 1.509 177.524 176.000 0.026 0.000 0.981 365 Q CA 1.806 57.628 55.803 0.031 0.000 0.856 365 Q CB -0.269 28.522 28.738 0.088 0.000 0.902 365 Q HN 0.131 nan 8.270 nan 0.000 0.425 366 E N -0.339 119.875 120.200 0.023 0.000 2.479 366 E HA -0.035 4.242 4.350 -0.121 0.000 0.193 366 E C -0.501 176.192 176.600 0.153 0.000 1.049 366 E CA 0.192 56.654 56.400 0.103 0.000 0.870 366 E CB 0.145 29.883 29.700 0.063 0.000 0.944 366 E HN 0.472 nan 8.360 nan 0.000 0.492 367 H N -0.454 118.513 119.070 -0.171 0.000 2.820 367 H HA -0.132 4.355 4.556 -0.115 0.000 0.295 367 H C -0.363 174.908 175.328 -0.094 0.000 1.187 367 H CA 1.077 57.006 56.048 -0.199 0.000 1.144 367 H CB -2.532 27.117 29.762 -0.187 0.000 1.354 367 H HN -0.063 nan 8.280 nan 0.000 0.395 368 T N 2.337 116.904 114.554 0.022 0.000 2.829 368 T HA 0.063 4.340 4.350 -0.121 0.000 0.293 368 T C -0.826 173.915 174.700 0.067 0.000 0.970 368 T CA -0.309 61.813 62.100 0.038 0.000 1.168 368 T CB 1.007 69.876 68.868 0.002 0.000 0.911 368 T HN 0.323 nan 8.240 nan 0.000 0.535 369 P HA 0.265 nan 4.420 nan 0.000 0.239 369 P C -0.021 177.352 177.300 0.122 0.000 1.188 369 P CA 0.374 63.528 63.100 0.090 0.000 0.794 369 P CB 0.585 32.326 31.700 0.068 0.000 0.937 370 I N -0.019 120.627 120.570 0.127 0.000 2.644 370 I HA 0.355 4.453 4.170 -0.121 0.000 0.291 370 I C -0.461 175.746 176.117 0.149 0.000 1.180 370 I CA -0.935 60.464 61.300 0.165 0.000 1.040 370 I CB 2.855 40.951 38.000 0.159 0.000 1.255 370 I HN -0.308 nan 8.210 nan 0.000 0.422 371 I N 5.988 126.663 120.570 0.175 0.000 2.474 371 I HA 0.490 4.588 4.170 -0.121 0.000 0.294 371 I C -0.753 175.356 176.117 -0.013 0.000 1.005 371 I CA -1.035 60.349 61.300 0.140 0.000 1.113 371 I CB 2.217 40.413 38.000 0.327 0.000 1.289 371 I HN 0.126 nan 8.210 nan 0.000 0.436 372 V N 6.522 126.348 119.914 -0.147 0.000 2.378 372 V HA 0.397 4.445 4.120 -0.121 0.000 0.288 372 V C -0.187 175.633 176.094 -0.457 0.000 1.016 372 V CA -0.503 61.579 62.300 -0.363 0.000 0.840 372 V CB 1.486 32.877 31.823 -0.720 0.000 0.994 372 V HN 0.712 nan 8.190 nan 0.000 0.431 373 M N 6.723 126.048 119.600 -0.458 0.000 2.149 373 M HA 0.617 5.024 4.480 -0.121 0.000 0.342 373 M C -1.144 175.056 176.300 -0.165 0.000 1.068 373 M CA -0.320 54.626 55.300 -0.590 0.000 0.991 373 M CB 1.008 33.313 32.600 -0.492 0.000 1.596 373 M HN 0.587 nan 8.290 nan 0.000 0.439 374 I N 5.147 125.608 120.570 -0.181 0.000 2.620 374 I HA 0.319 4.416 4.170 -0.121 0.000 0.280 374 I C -0.907 175.276 176.117 0.109 0.000 1.143 374 I CA -0.164 61.172 61.300 0.060 0.000 1.163 374 I CB 0.723 38.648 38.000 -0.125 0.000 1.461 374 I HN 0.612 nan 8.210 nan 0.000 0.530 375 T N 2.066 116.806 114.554 0.311 0.000 2.971 375 T HA 0.353 4.630 4.350 -0.121 0.000 0.304 375 T C -0.216 174.767 174.700 0.472 0.000 1.038 375 T CA -0.779 61.516 62.100 0.324 0.000 1.007 375 T CB 1.615 70.663 68.868 0.300 0.000 1.055 375 T HN 0.186 nan 8.240 nan 0.000 0.451 376 N N 1.515 120.404 118.700 0.316 0.000 2.467 376 N HA 0.324 4.992 4.740 -0.121 0.000 0.262 376 N C 1.325 177.005 175.510 0.284 0.000 1.234 376 N CA -0.671 52.519 53.050 0.233 0.000 0.952 376 N CB 0.688 39.276 38.487 0.169 0.000 1.158 376 N HN 0.410 nan 8.380 nan 0.000 0.463 377 I N 0.959 121.634 120.570 0.175 0.000 2.286 377 I HA -0.248 3.850 4.170 -0.121 0.000 0.248 377 I C 2.112 178.346 176.117 0.196 0.000 1.115 377 I CA 1.137 62.573 61.300 0.227 0.000 1.392 377 I CB -0.281 37.762 38.000 0.072 0.000 1.065 377 I HN 0.568 nan 8.210 nan 0.000 0.418 378 E N 0.916 121.197 120.200 0.135 0.000 2.265 378 E HA -0.238 4.039 4.350 -0.121 0.000 0.196 378 E C 1.278 177.952 176.600 0.124 0.000 0.996 378 E CA 1.208 57.675 56.400 0.111 0.000 0.832 378 E CB -0.567 29.185 29.700 0.086 0.000 0.756 378 E HN 0.644 nan 8.360 nan 0.000 0.491 379 E N -0.064 120.230 120.200 0.158 0.000 2.474 379 E HA 0.122 4.400 4.350 -0.121 0.000 0.195 379 E C 1.467 178.154 176.600 0.146 0.000 1.039 379 E CA -0.273 56.215 56.400 0.146 0.000 0.881 379 E CB 0.100 29.895 29.700 0.159 0.000 0.970 379 E HN 0.097 nan 8.360 nan 0.000 0.486 380 M N 0.418 120.120 119.600 0.170 0.000 2.549 380 M HA -0.107 4.301 4.480 -0.121 0.000 0.260 380 M C 2.012 178.353 176.300 0.068 0.000 1.076 380 M CA 1.024 56.406 55.300 0.137 0.000 1.090 380 M CB -1.552 31.158 32.600 0.183 0.000 1.418 380 M HN 0.315 nan 8.290 nan 0.000 0.486 381 N N 0.567 119.307 118.700 0.067 0.000 2.300 381 N HA -0.026 4.642 4.740 -0.121 0.000 0.179 381 N C 1.873 177.402 175.510 0.032 0.000 1.016 381 N CA 1.683 54.756 53.050 0.039 0.000 0.876 381 N CB -0.360 38.151 38.487 0.041 0.000 0.979 381 N HN 0.604 nan 8.380 nan 0.000 0.432 382 E N -0.578 119.653 120.200 0.051 0.000 2.152 382 E HA 0.320 4.597 4.350 -0.121 0.000 0.195 382 E C 2.210 178.839 176.600 0.048 0.000 0.934 382 E CA 1.236 57.664 56.400 0.047 0.000 0.869 382 E CB -0.972 28.768 29.700 0.068 0.000 0.842 382 E HN 0.821 nan 8.360 nan 0.000 0.472 383 K N -0.921 119.526 120.400 0.078 0.000 2.379 383 K HA 0.561 4.809 4.320 -0.121 0.000 0.194 383 K C 0.689 177.340 176.600 0.084 0.000 1.031 383 K CA 0.668 57.014 56.287 0.099 0.000 1.037 383 K CB -0.616 31.957 32.500 0.122 0.000 0.824 383 K HN 0.700 nan 8.250 nan 0.000 0.516 384 C N -0.312 119.024 119.300 0.061 0.000 3.181 384 C HA 0.525 4.912 4.460 -0.121 0.000 0.362 384 C C -0.913 174.069 174.990 -0.012 0.000 1.125 384 C CA -0.443 58.599 59.018 0.041 0.000 1.265 384 C CB 1.315 29.135 27.740 0.133 0.000 1.632 384 C HN 0.400 nan 8.230 nan 0.000 0.525 385 T N 3.343 117.864 114.554 -0.055 0.000 2.806 385 T HA 0.242 4.520 4.350 -0.121 0.000 0.290 385 T C -0.133 174.464 174.700 -0.172 0.000 0.966 385 T CA 0.093 62.132 62.100 -0.101 0.000 1.060 385 T CB 1.010 69.818 68.868 -0.101 0.000 0.927 385 T HN 0.754 nan 8.240 nan 0.000 0.485 386 E N 2.499 122.478 120.200 -0.368 0.000 2.491 386 E HA -0.037 4.240 4.350 -0.121 0.000 0.250 386 E C -0.067 176.103 176.600 -0.717 0.000 1.061 386 E CA 0.006 55.869 56.400 -0.896 0.000 0.942 386 E CB 0.182 29.349 29.700 -0.889 0.000 0.957 386 E HN 0.814 nan 8.360 nan 0.000 0.480 387 Y N 3.097 123.029 120.300 -0.613 0.000 2.467 387 Y HA 0.258 4.723 4.550 -0.141 0.000 0.250 387 Y C -0.340 175.734 175.900 0.290 0.000 1.155 387 Y CA -1.288 56.733 58.100 -0.133 0.000 1.249 387 Y CB -0.506 37.823 38.460 -0.219 0.000 1.146 387 Y HN 0.354 nan 8.280 nan 0.000 0.524 388 W N 2.382 123.647 121.300 -0.057 0.000 2.436 388 W HA 0.824 5.366 4.660 -0.197 0.000 0.347 388 W C -2.839 173.694 176.519 0.023 0.000 1.136 388 W CA -2.867 54.532 57.345 0.090 0.000 1.286 388 W CB 0.118 29.481 29.460 -0.161 0.000 1.253 388 W HN -0.261 nan 8.180 nan 0.000 0.617 389 P HA 0.285 nan 4.420 nan 0.000 0.281 389 P C 0.561 177.936 177.300 0.125 0.000 1.264 389 P CA 0.242 63.370 63.100 0.047 0.000 0.824 389 P CB 1.028 32.736 31.700 0.013 0.000 1.092 390 E N 0.371 120.605 120.200 0.057 0.000 2.051 390 E HA -0.130 4.148 4.350 -0.121 0.000 0.192 390 E C 1.732 178.384 176.600 0.087 0.000 0.991 390 E CA 2.528 58.982 56.400 0.090 0.000 0.799 390 E CB -1.125 28.601 29.700 0.044 0.000 0.748 390 E HN 0.732 nan 8.360 nan 0.000 0.449 391 E N -1.381 118.847 120.200 0.046 0.000 3.100 391 E HA 0.437 4.715 4.350 -0.121 0.000 0.191 391 E C 1.031 177.636 176.600 0.008 0.000 1.097 391 E CA 0.614 57.032 56.400 0.031 0.000 1.339 391 E CB 0.465 30.173 29.700 0.013 0.000 1.330 391 E HN 0.401 nan 8.360 nan 0.000 0.511 392 Q N -0.426 119.360 119.800 -0.023 0.000 2.353 392 Q HA 0.630 4.897 4.340 -0.121 0.000 0.275 392 Q C -2.069 173.868 176.000 -0.105 0.000 1.029 392 Q CA -0.531 55.235 55.803 -0.062 0.000 0.848 392 Q CB 2.615 31.316 28.738 -0.062 0.000 1.390 392 Q HN 0.473 nan 8.270 nan 0.000 0.401 393 V N 1.012 120.829 119.914 -0.163 0.000 3.204 393 V HA 0.960 5.008 4.120 -0.121 0.000 0.298 393 V C -2.009 173.879 176.094 -0.343 0.000 1.328 393 V CA -0.123 62.019 62.300 -0.264 0.000 1.035 393 V CB 2.378 34.030 31.823 -0.285 0.000 1.095 393 V HN 0.897 nan 8.190 nan 0.000 0.442 394 A N 3.772 126.322 122.820 -0.449 0.000 2.371 394 A HA 0.938 5.185 4.320 -0.121 0.000 0.311 394 A C -2.044 175.205 177.584 -0.559 0.000 1.068 394 A CA -0.379 51.422 52.037 -0.393 0.000 0.744 394 A CB 1.485 20.329 19.000 -0.260 0.000 1.239 394 A HN 0.915 nan 8.150 nan 0.000 0.435 395 Y N 0.924 121.136 120.300 -0.147 0.000 2.346 395 Y HA 0.371 4.814 4.550 -0.179 0.000 0.332 395 Y C 0.013 175.869 175.900 -0.073 0.000 0.985 395 Y CA -0.627 57.434 58.100 -0.065 0.000 1.112 395 Y CB 1.819 40.292 38.460 0.023 0.000 1.170 395 Y HN 0.843 nan 8.280 nan 0.000 0.447 396 D N 2.684 123.127 120.400 0.071 0.000 2.837 396 D HA -0.194 4.374 4.640 -0.121 0.000 0.230 396 D C 1.263 177.517 176.300 -0.077 0.000 1.152 396 D CA 1.912 55.920 54.000 0.013 0.000 0.736 396 D CB -1.020 39.811 40.800 0.051 0.000 1.084 396 D HN 1.165 nan 8.370 nan 0.000 0.429 397 G N -1.568 107.162 108.800 -0.117 0.000 2.176 397 G HA2 -0.253 3.635 3.960 -0.121 0.000 0.253 397 G HA3 -0.253 3.635 3.960 -0.121 0.000 0.253 397 G C 0.377 175.099 174.900 -0.297 0.000 0.979 397 G CA 0.573 45.563 45.100 -0.182 0.000 0.641 397 G HN 1.180 nan 8.290 nan 0.000 0.530 398 V N -1.517 118.219 119.914 -0.296 0.000 2.347 398 V HA 0.781 4.828 4.120 -0.121 0.000 0.280 398 V C 0.034 175.967 176.094 -0.269 0.000 1.021 398 V CA -0.897 61.167 62.300 -0.394 0.000 0.847 398 V CB 1.778 33.340 31.823 -0.437 0.000 0.990 398 V HN 0.371 nan 8.190 nan 0.000 0.444 399 E N 4.351 124.398 120.200 -0.256 0.000 2.229 399 E HA 0.515 4.793 4.350 -0.121 0.000 0.283 399 E C -1.141 175.336 176.600 -0.206 0.000 1.030 399 E CA -0.746 55.525 56.400 -0.214 0.000 0.836 399 E CB 1.287 30.889 29.700 -0.163 0.000 1.068 399 E HN 0.814 nan 8.360 nan 0.000 0.401 400 I N 3.884 124.295 120.570 -0.266 0.000 2.321 400 I HA 0.183 4.281 4.170 -0.121 0.000 0.291 400 I C -0.320 175.708 176.117 -0.149 0.000 0.998 400 I CA -0.145 60.988 61.300 -0.278 0.000 1.227 400 I CB 1.976 39.630 38.000 -0.577 0.000 1.368 400 I HN 0.354 nan 8.210 nan 0.000 0.466 401 T N 5.488 120.000 114.554 -0.070 0.000 2.809 401 T HA 0.401 4.678 4.350 -0.121 0.000 0.284 401 T C -0.212 174.498 174.700 0.017 0.000 0.992 401 T CA -0.543 61.543 62.100 -0.024 0.000 0.957 401 T CB 1.449 70.308 68.868 -0.015 0.000 0.942 401 T HN 0.130 nan 8.240 nan 0.000 0.439 402 V N 4.777 124.714 119.914 0.038 0.000 2.405 402 V HA 0.110 4.158 4.120 -0.121 0.000 0.264 402 V C 1.151 177.274 176.094 0.049 0.000 1.048 402 V CA 0.120 62.456 62.300 0.061 0.000 0.966 402 V CB 0.767 32.648 31.823 0.096 0.000 1.015 402 V HN 0.914 nan 8.190 nan 0.000 0.477 403 Q N 3.286 123.113 119.800 0.045 0.000 2.339 403 Q HA 0.192 4.460 4.340 -0.121 0.000 0.205 403 Q C 0.676 176.701 176.000 0.041 0.000 0.925 403 Q CA 0.628 56.455 55.803 0.039 0.000 0.898 403 Q CB 0.699 29.460 28.738 0.038 0.000 1.013 403 Q HN 0.670 nan 8.270 nan 0.000 0.504 404 K N -0.040 120.387 120.400 0.044 0.000 2.572 404 K HA 0.355 4.602 4.320 -0.121 0.000 0.263 404 K C -1.953 174.676 176.600 0.048 0.000 0.932 404 K CA -0.388 55.925 56.287 0.045 0.000 0.838 404 K CB 2.251 34.775 32.500 0.040 0.000 1.366 404 K HN -0.182 nan 8.250 nan 0.000 0.425 405 V N 4.793 124.742 119.914 0.059 0.000 2.448 405 V HA 0.514 4.561 4.120 -0.121 0.000 0.295 405 V C -0.422 175.716 176.094 0.073 0.000 1.025 405 V CA -0.711 61.630 62.300 0.069 0.000 0.859 405 V CB 1.394 33.277 31.823 0.099 0.000 0.988 405 V HN 0.607 nan 8.190 nan 0.000 0.431 406 I N 4.500 125.110 120.570 0.066 0.000 2.382 406 I HA 0.358 4.456 4.170 -0.121 0.000 0.285 406 I C -0.210 175.944 176.117 0.062 0.000 1.007 406 I CA -0.428 60.914 61.300 0.070 0.000 1.142 406 I CB 0.979 39.018 38.000 0.066 0.000 1.289 406 I HN 0.617 nan 8.210 nan 0.000 0.453 407 H N 6.050 125.113 119.070 -0.012 0.000 2.668 407 H HA 0.371 4.853 4.556 -0.122 0.000 0.303 407 H C -0.415 174.848 175.328 -0.108 0.000 1.074 407 H CA 0.084 56.099 56.048 -0.056 0.000 1.406 407 H CB 1.280 31.012 29.762 -0.051 0.000 1.442 407 H HN 0.699 nan 8.280 nan 0.000 0.482 408 T N 0.119 114.486 114.554 -0.312 0.000 2.910 408 T HA 0.162 4.440 4.350 -0.121 0.000 0.287 408 T C 1.167 175.715 174.700 -0.253 0.000 1.050 408 T CA -0.869 61.066 62.100 -0.275 0.000 1.011 408 T CB 1.874 70.408 68.868 -0.556 0.000 1.195 408 T HN 0.657 nan 8.240 nan 0.000 0.540 409 E N -0.170 119.946 120.200 -0.141 0.000 2.110 409 E HA -0.163 4.114 4.350 -0.121 0.000 0.193 409 E C 0.727 177.258 176.600 -0.115 0.000 0.988 409 E CA 1.504 57.859 56.400 -0.075 0.000 0.804 409 E CB 0.017 29.694 29.700 -0.038 0.000 0.745 409 E HN 0.641 nan 8.360 nan 0.000 0.458 410 D N -1.466 118.865 120.400 -0.116 0.000 2.369 410 D HA 0.089 4.656 4.640 -0.121 0.000 0.211 410 D C -0.548 175.821 176.300 0.116 0.000 1.077 410 D CA 0.241 54.280 54.000 0.064 0.000 0.842 410 D CB 0.570 41.632 40.800 0.436 0.000 0.947 410 D HN 0.263 nan 8.370 nan 0.000 0.509 411 Y N -1.579 118.697 120.300 -0.040 0.000 2.732 411 Y HA 0.405 4.880 4.550 -0.124 0.000 0.342 411 Y C -1.396 174.369 175.900 -0.225 0.000 1.203 411 Y CA -1.669 56.388 58.100 -0.072 0.000 1.092 411 Y CB 0.655 39.220 38.460 0.176 0.000 1.345 411 Y HN -0.345 nan 8.280 nan 0.000 0.458 412 R N 2.418 122.899 120.500 -0.030 0.000 2.387 412 R HA 0.691 4.959 4.340 -0.121 0.000 0.314 412 R C -1.839 174.555 176.300 0.157 0.000 0.958 412 R CA -0.842 55.220 56.100 -0.063 0.000 0.846 412 R CB 2.243 32.452 30.300 -0.152 0.000 1.147 412 R HN 0.811 nan 8.270 nan 0.000 0.447 413 L N 2.691 123.983 121.223 0.115 0.000 2.287 413 L HA 0.457 4.724 4.340 -0.121 0.000 0.287 413 L C -0.582 176.261 176.870 -0.045 0.000 1.022 413 L CA -0.556 54.245 54.840 -0.064 0.000 0.814 413 L CB 1.197 43.196 42.059 -0.101 0.000 1.217 413 L HN 0.560 nan 8.230 nan 0.000 0.420 414 R N 5.657 126.125 120.500 -0.054 0.000 2.255 414 R HA 0.559 4.827 4.340 -0.121 0.000 0.326 414 R C -1.090 175.202 176.300 -0.014 0.000 0.986 414 R CA -0.630 55.460 56.100 -0.016 0.000 0.847 414 R CB 1.136 31.409 30.300 -0.045 0.000 1.111 414 R HN 0.629 nan 8.270 nan 0.000 0.452 415 L N 5.572 126.799 121.223 0.006 0.000 2.265 415 L HA 0.445 4.712 4.340 -0.121 0.000 0.288 415 L C -0.123 176.779 176.870 0.052 0.000 1.058 415 L CA -0.206 54.650 54.840 0.026 0.000 0.809 415 L CB 0.545 42.620 42.059 0.027 0.000 1.179 415 L HN 0.481 nan 8.230 nan 0.000 0.429 416 I N 1.941 122.559 120.570 0.079 0.000 2.569 416 I HA 0.309 4.406 4.170 -0.121 0.000 0.296 416 I C -0.084 176.091 176.117 0.096 0.000 1.028 416 I CA -0.314 61.043 61.300 0.095 0.000 1.082 416 I CB 2.399 40.489 38.000 0.150 0.000 1.264 416 I HN 0.481 nan 8.210 nan 0.000 0.429 417 S N 5.448 121.192 115.700 0.074 0.000 2.475 417 S HA 0.702 5.100 4.470 -0.121 0.000 0.298 417 S C -1.005 173.641 174.600 0.077 0.000 1.119 417 S CA -0.512 57.735 58.200 0.079 0.000 1.085 417 S CB 0.693 63.926 63.200 0.055 0.000 1.028 417 S HN 0.315 nan 8.310 nan 0.000 0.489 418 L N 4.141 125.448 121.223 0.140 0.000 2.305 418 L HA 0.692 4.959 4.340 -0.121 0.000 0.284 418 L C 0.309 177.300 176.870 0.202 0.000 1.013 418 L CA -0.161 54.786 54.840 0.179 0.000 0.819 418 L CB 0.925 43.218 42.059 0.391 0.000 1.227 418 L HN 0.754 nan 8.230 nan 0.000 0.417 419 K N 0.922 121.337 120.400 0.025 0.000 2.345 419 K HA 0.873 5.121 4.320 -0.121 0.000 0.255 419 K C -0.597 175.856 176.600 -0.244 0.000 0.934 419 K CA -0.614 55.661 56.287 -0.020 0.000 0.801 419 K CB 2.056 34.545 32.500 -0.018 0.000 1.137 419 K HN 0.454 nan 8.250 nan 0.000 0.424 420 S N 1.007 116.514 115.700 -0.321 0.000 2.750 420 S HA 0.690 5.087 4.470 -0.121 0.000 0.276 420 S C 0.467 174.952 174.600 -0.191 0.000 1.165 420 S CA 0.641 58.552 58.200 -0.482 0.000 1.047 420 S CB -0.029 62.438 63.200 -1.223 0.000 1.056 420 S HN 2.399 nan 8.310 nan 0.000 0.481 421 G N 3.346 112.074 108.800 -0.119 0.000 2.498 421 G HA2 -0.189 3.698 3.960 -0.121 0.000 0.251 421 G HA3 -0.189 3.698 3.960 -0.121 0.000 0.251 421 G C 0.939 175.839 174.900 0.001 0.000 1.170 421 G CA 0.564 45.643 45.100 -0.035 0.000 0.944 421 G HN 1.430 nan 8.290 nan 0.000 0.567 422 T N 0.532 115.108 114.554 0.036 0.000 3.043 422 T HA 0.487 4.765 4.350 -0.121 0.000 0.263 422 T C 1.075 175.821 174.700 0.077 0.000 1.094 422 T CA 2.088 64.215 62.100 0.046 0.000 1.127 422 T CB -0.386 68.509 68.868 0.044 0.000 0.905 422 T HN 1.141 nan 8.240 nan 0.000 0.490 423 E N 0.688 120.966 120.200 0.130 0.000 2.313 423 E HA 0.519 4.796 4.350 -0.121 0.000 0.272 423 E C -1.069 175.676 176.600 0.241 0.000 1.038 423 E CA -0.738 55.772 56.400 0.182 0.000 0.863 423 E CB 1.111 30.943 29.700 0.219 0.000 1.060 423 E HN 0.038 nan 8.360 nan 0.000 0.402 424 E N 2.340 122.655 120.200 0.192 0.000 2.292 424 E HA 0.420 4.698 4.350 -0.121 0.000 0.272 424 E C -1.521 175.169 176.600 0.149 0.000 0.881 424 E CA -0.802 55.709 56.400 0.184 0.000 0.754 424 E CB 1.751 31.517 29.700 0.109 0.000 1.201 424 E HN 0.644 nan 8.360 nan 0.000 0.425 425 R N 1.110 121.712 120.500 0.169 0.000 2.771 425 R HA 0.714 4.982 4.340 -0.121 0.000 0.274 425 R C 0.225 176.593 176.300 0.113 0.000 0.987 425 R CA -0.648 55.511 56.100 0.098 0.000 0.908 425 R CB 2.390 32.698 30.300 0.014 0.000 1.213 425 R HN 0.638 nan 8.270 nan 0.000 0.468 426 G N 0.834 109.686 108.800 0.088 0.000 2.451 426 G HA2 0.578 4.465 3.960 -0.121 0.000 0.303 426 G HA3 0.578 4.465 3.960 -0.121 0.000 0.303 426 G C -1.397 173.571 174.900 0.115 0.000 1.166 426 G CA -0.270 44.887 45.100 0.095 0.000 0.884 426 G HN 0.371 nan 8.290 nan 0.000 0.514 427 L N -0.497 120.805 121.223 0.131 0.000 2.513 427 L HA 0.578 4.845 4.340 -0.121 0.000 0.261 427 L C -0.936 176.017 176.870 0.138 0.000 0.945 427 L CA -0.728 54.210 54.840 0.164 0.000 0.848 427 L CB 2.022 44.231 42.059 0.250 0.000 1.334 427 L HN 0.496 nan 8.230 nan 0.000 0.407 428 K N 3.692 124.167 120.400 0.125 0.000 2.265 428 K HA 0.396 4.644 4.320 -0.121 0.000 0.267 428 K C -1.215 175.426 176.600 0.069 0.000 0.994 428 K CA -0.655 55.652 56.287 0.034 0.000 0.860 428 K CB 1.128 33.633 32.500 0.010 0.000 1.099 428 K HN 0.587 nan 8.250 nan 0.000 0.448 429 H N 3.985 122.988 119.070 -0.111 0.000 2.623 429 H HA 0.175 4.679 4.556 -0.086 0.000 0.299 429 H C -1.310 173.901 175.328 -0.195 0.000 1.052 429 H CA -0.576 55.430 56.048 -0.070 0.000 1.231 429 H CB 0.379 30.095 29.762 -0.076 0.000 1.389 429 H HN 0.542 nan 8.280 nan 0.000 0.469 430 Y N 4.768 124.871 120.300 -0.328 0.000 2.367 430 Y HA 0.062 4.544 4.550 -0.114 0.000 0.342 430 Y C -0.386 175.361 175.900 -0.254 0.000 0.979 430 Y CA -0.650 57.297 58.100 -0.254 0.000 1.161 430 Y CB 0.656 38.925 38.460 -0.318 0.000 1.155 430 Y HN 0.550 nan 8.280 nan 0.000 0.503 431 W N 7.650 128.859 121.300 -0.152 0.000 2.318 431 W HA 0.358 4.953 4.660 -0.108 0.000 0.315 431 W C -1.938 174.646 176.519 0.109 0.000 1.033 431 W CA -2.388 54.889 57.345 -0.113 0.000 1.275 431 W CB 0.421 29.802 29.460 -0.132 0.000 1.250 431 W HN 0.390 nan 8.180 nan 0.000 0.421 432 F N 6.588 126.679 119.950 0.235 0.000 2.411 432 F HA 0.340 4.793 4.527 -0.124 0.000 0.350 432 F C 1.223 177.076 175.800 0.088 0.000 1.114 432 F CA 0.128 58.213 58.000 0.142 0.000 1.135 432 F CB 1.323 40.419 39.000 0.159 0.000 1.120 432 F HN 0.344 nan 8.300 nan 0.000 0.495 433 T N -0.420 113.818 114.554 -0.525 0.000 3.200 433 T HA 0.175 4.453 4.350 -0.121 0.000 0.284 433 T C 0.414 174.861 174.700 -0.421 0.000 1.009 433 T CA -0.161 61.694 62.100 -0.407 0.000 0.907 433 T CB -0.119 68.429 68.868 -0.534 0.000 1.120 433 T HN 0.401 nan 8.240 nan 0.000 0.534 434 S N 1.285 116.469 115.700 -0.860 0.000 2.562 434 S HA 0.242 4.640 4.470 -0.121 0.000 0.246 434 S C -0.322 174.231 174.600 -0.079 0.000 1.056 434 S CA -0.956 56.931 58.200 -0.521 0.000 1.042 434 S CB -0.210 62.632 63.200 -0.597 0.000 0.822 434 S HN 0.643 nan 8.310 nan 0.000 0.465 435 W N 5.605 126.923 121.300 0.030 0.000 2.356 435 W HA 0.202 4.791 4.660 -0.119 0.000 0.311 435 W C -2.879 173.686 176.519 0.075 0.000 1.328 435 W CA -1.788 55.712 57.345 0.258 0.000 1.251 435 W CB 0.709 30.335 29.460 0.277 0.000 1.280 435 W HN 0.119 nan 8.180 nan 0.000 0.524 436 P HA 0.009 nan 4.420 nan 0.000 0.278 436 P C 0.144 177.279 177.300 -0.275 0.000 1.238 436 P CA 0.142 63.022 63.100 -0.366 0.000 0.794 436 P CB 1.665 33.056 31.700 -0.514 0.000 0.955 437 D N 1.555 121.888 120.400 -0.111 0.000 2.077 437 D HA -0.132 4.436 4.640 -0.121 0.000 0.196 437 D C 0.201 176.438 176.300 -0.105 0.000 0.986 437 D CA 1.627 55.599 54.000 -0.046 0.000 0.829 437 D CB 0.036 40.830 40.800 -0.011 0.000 0.983 437 D HN 0.213 nan 8.370 nan 0.000 0.453 438 Q N 0.618 120.337 119.800 -0.134 0.000 2.322 438 Q HA 0.231 4.499 4.340 -0.121 0.000 0.256 438 Q C -0.577 175.272 176.000 -0.251 0.000 0.960 438 Q CA -0.229 55.490 55.803 -0.141 0.000 0.934 438 Q CB 1.608 30.294 28.738 -0.087 0.000 1.200 438 Q HN 0.048 nan 8.270 nan 0.000 0.435 439 K N 1.653 121.873 120.400 -0.300 0.000 3.006 439 K HA 0.085 4.333 4.320 -0.121 0.000 0.265 439 K C 0.051 176.590 176.600 -0.102 0.000 1.279 439 K CA -0.065 55.904 56.287 -0.530 0.000 1.229 439 K CB -0.432 31.732 32.500 -0.559 0.000 1.555 439 K HN 0.577 nan 8.250 nan 0.000 0.300 440 T N -2.666 111.828 114.554 -0.101 0.000 2.874 440 T HA 0.250 4.527 4.350 -0.121 0.000 0.281 440 T C -1.680 172.960 174.700 -0.100 0.000 0.994 440 T CA -2.021 60.030 62.100 -0.080 0.000 1.015 440 T CB 1.285 70.100 68.868 -0.089 0.000 1.028 440 T HN -0.057 nan 8.240 nan 0.000 0.523 441 P HA -0.113 nan 4.420 nan 0.000 0.218 441 P C 1.340 178.591 177.300 -0.081 0.000 1.148 441 P CA 1.064 63.978 63.100 -0.309 0.000 0.822 441 P CB -0.100 31.356 31.700 -0.406 0.000 0.784 442 D N -0.553 119.806 120.400 -0.069 0.000 2.265 442 D HA -0.183 4.385 4.640 -0.121 0.000 0.208 442 D C 1.259 177.568 176.300 0.016 0.000 0.977 442 D CA 0.958 54.941 54.000 -0.027 0.000 0.871 442 D CB -0.475 40.303 40.800 -0.037 0.000 0.925 442 D HN 0.136 nan 8.370 nan 0.000 0.485 443 R N 0.180 120.715 120.500 0.059 0.000 2.334 443 R HA 0.354 4.621 4.340 -0.121 0.000 0.216 443 R C 1.847 178.313 176.300 0.276 0.000 0.905 443 R CA 0.507 56.677 56.100 0.117 0.000 1.064 443 R CB -0.299 30.002 30.300 0.002 0.000 1.046 443 R HN 0.282 nan 8.270 nan 0.000 0.508 444 A N 2.203 125.142 122.820 0.197 0.000 1.930 444 A HA 0.043 4.291 4.320 -0.121 0.000 0.215 444 A C -0.575 177.021 177.584 0.019 0.000 1.176 444 A CA 0.639 52.681 52.037 0.009 0.000 0.632 444 A CB -0.952 17.987 19.000 -0.103 0.000 0.819 444 A HN 0.113 nan 8.150 nan 0.000 0.445 445 P HA -0.134 nan 4.420 nan 0.000 0.216 445 P C -1.450 175.937 177.300 0.145 0.000 1.153 445 P CA 1.816 64.957 63.100 0.068 0.000 0.858 445 P CB -0.883 30.848 31.700 0.051 0.000 0.789 446 P HA -0.140 nan 4.420 nan 0.000 0.216 446 P C 1.632 179.199 177.300 0.445 0.000 1.150 446 P CA 0.863 64.198 63.100 0.391 0.000 0.837 446 P CB -0.415 31.533 31.700 0.414 0.000 0.786 447 L N -0.874 120.516 121.223 0.279 0.000 2.046 447 L HA -0.116 4.151 4.340 -0.121 0.000 0.208 447 L C 2.126 178.947 176.870 -0.082 0.000 1.077 447 L CA 1.658 56.477 54.840 -0.035 0.000 0.747 447 L CB -1.475 40.540 42.059 -0.074 0.000 0.896 447 L HN -0.128 nan 8.230 nan 0.000 0.432 448 L N -0.929 120.254 121.223 -0.066 0.000 2.046 448 L HA -0.254 4.013 4.340 -0.121 0.000 0.208 448 L C 2.612 179.455 176.870 -0.045 0.000 1.077 448 L CA 2.116 56.877 54.840 -0.131 0.000 0.747 448 L CB -0.989 41.001 42.059 -0.114 0.000 0.896 448 L HN 0.535 nan 8.230 nan 0.000 0.432 449 H N -1.193 117.871 119.070 -0.010 0.000 2.353 449 H HA -0.199 4.285 4.556 -0.119 0.000 0.300 449 H C 2.208 177.573 175.328 0.061 0.000 1.090 449 H CA 1.869 57.948 56.048 0.052 0.000 1.327 449 H CB 0.150 29.997 29.762 0.142 0.000 1.383 449 H HN 0.393 nan 8.280 nan 0.000 0.508 450 L N 0.860 122.066 121.223 -0.028 0.000 1.989 450 L HA -0.174 4.094 4.340 -0.121 0.000 0.211 450 L C 2.557 179.318 176.870 -0.181 0.000 1.071 450 L CA 1.356 56.102 54.840 -0.157 0.000 0.749 450 L CB -0.822 41.186 42.059 -0.085 0.000 0.890 450 L HN 0.117 nan 8.230 nan 0.000 0.431 451 V N 0.194 120.021 119.914 -0.146 0.000 2.282 451 V HA -0.323 3.725 4.120 -0.121 0.000 0.249 451 V C 2.859 178.793 176.094 -0.266 0.000 1.057 451 V CA 2.090 64.215 62.300 -0.292 0.000 1.032 451 V CB -0.800 30.734 31.823 -0.482 0.000 0.645 451 V HN 0.475 nan 8.190 nan 0.000 0.447 452 R N -0.417 119.939 120.500 -0.241 0.000 2.081 452 R HA -0.125 4.142 4.340 -0.121 0.000 0.235 452 R C 2.267 178.472 176.300 -0.158 0.000 1.131 452 R CA 1.223 57.212 56.100 -0.185 0.000 0.960 452 R CB -0.692 29.541 30.300 -0.112 0.000 0.856 452 R HN 0.539 nan 8.270 nan 0.000 0.436 453 E N 0.788 120.853 120.200 -0.224 0.000 2.072 453 E HA -0.097 4.181 4.350 -0.121 0.000 0.191 453 E C 2.014 178.428 176.600 -0.310 0.000 0.985 453 E CA 0.900 57.158 56.400 -0.236 0.000 0.801 453 E CB 0.154 29.664 29.700 -0.317 0.000 0.750 453 E HN 0.027 nan 8.360 nan 0.000 0.452 454 V N 2.078 121.733 119.914 -0.431 0.000 2.358 454 V HA -0.260 3.788 4.120 -0.121 0.000 0.246 454 V C 2.477 178.487 176.094 -0.140 0.000 1.047 454 V CA 2.249 64.319 62.300 -0.383 0.000 1.035 454 V CB -0.677 30.994 31.823 -0.254 0.000 0.658 454 V HN 0.434 nan 8.190 nan 0.000 0.452 455 E N -0.095 120.037 120.200 -0.114 0.000 2.106 455 E HA -0.245 4.033 4.350 -0.121 0.000 0.192 455 E C 1.890 178.457 176.600 -0.055 0.000 0.984 455 E CA 1.361 57.719 56.400 -0.070 0.000 0.806 455 E CB -0.291 29.352 29.700 -0.094 0.000 0.750 455 E HN 0.518 nan 8.360 nan 0.000 0.458 456 E N 1.233 121.399 120.200 -0.058 0.000 2.072 456 E HA -0.119 4.159 4.350 -0.121 0.000 0.191 456 E C 2.199 178.797 176.600 -0.003 0.000 0.985 456 E CA 1.269 57.656 56.400 -0.023 0.000 0.801 456 E CB -0.479 29.217 29.700 -0.006 0.000 0.750 456 E HN 0.449 nan 8.360 nan 0.000 0.452 457 A N 1.605 124.424 122.820 -0.003 0.000 1.908 457 A HA -0.157 4.091 4.320 -0.121 0.000 0.218 457 A C 2.424 180.028 177.584 0.033 0.000 1.181 457 A CA 2.347 54.412 52.037 0.046 0.000 0.627 457 A CB -0.636 18.423 19.000 0.099 0.000 0.818 457 A HN 0.275 nan 8.150 nan 0.000 0.445 458 A N -0.907 121.917 122.820 0.006 0.000 1.873 458 A HA -0.197 4.051 4.320 -0.121 0.000 0.215 458 A C 2.122 179.698 177.584 -0.014 0.000 1.186 458 A CA 1.571 53.606 52.037 -0.003 0.000 0.616 458 A CB -0.592 18.395 19.000 -0.021 0.000 0.823 458 A HN 0.642 nan 8.150 nan 0.000 0.442 459 Q N -0.649 119.140 119.800 -0.018 0.000 2.135 459 Q HA -0.247 4.021 4.340 -0.121 0.000 0.204 459 Q C 2.121 178.115 176.000 -0.010 0.000 0.981 459 Q CA 1.682 57.472 55.803 -0.022 0.000 0.856 459 Q CB -0.222 28.504 28.738 -0.021 0.000 0.902 459 Q HN 0.775 nan 8.270 nan 0.000 0.425 460 Q N 0.129 119.932 119.800 0.006 0.000 2.364 460 Q HA -0.132 4.136 4.340 -0.121 0.000 0.209 460 Q C 1.388 177.398 176.000 0.016 0.000 0.977 460 Q CA 0.602 56.415 55.803 0.016 0.000 0.885 460 Q CB 0.218 28.975 28.738 0.032 0.000 0.941 460 Q HN 0.283 nan 8.270 nan 0.000 0.464 461 E N -0.163 120.044 120.200 0.012 0.000 2.427 461 E HA 0.039 4.317 4.350 -0.121 0.000 0.196 461 E C 0.980 177.579 176.600 -0.002 0.000 1.028 461 E CA 0.783 57.190 56.400 0.011 0.000 0.864 461 E CB 0.176 29.884 29.700 0.013 0.000 0.813 461 E HN 0.374 nan 8.360 nan 0.000 0.514 462 G N 1.698 110.489 108.800 -0.015 0.000 2.660 462 G HA2 -0.205 3.683 3.960 -0.121 0.000 0.215 462 G HA3 -0.205 3.683 3.960 -0.121 0.000 0.215 462 G C -2.484 172.382 174.900 -0.057 0.000 1.345 462 G CA -0.793 44.290 45.100 -0.028 0.000 0.877 462 G HN 0.040 nan 8.290 nan 0.000 0.549 463 P HA 0.286 nan 4.420 nan 0.000 0.264 463 P C 0.032 177.269 177.300 -0.105 0.000 1.183 463 P CA 0.784 63.771 63.100 -0.188 0.000 0.763 463 P CB -0.001 31.614 31.700 -0.140 0.000 0.807 464 H N -1.763 117.279 119.070 -0.046 0.000 2.672 464 H HA -0.179 4.304 4.556 -0.121 0.000 0.325 464 H C 0.386 175.673 175.328 -0.068 0.000 1.158 464 H CA -0.274 55.738 56.048 -0.061 0.000 1.134 464 H CB -1.643 28.079 29.762 -0.066 0.000 1.553 464 H HN 0.504 nan 8.280 nan 0.000 0.419 465 C N 0.849 120.149 119.300 0.001 0.000 2.611 465 C HA 0.446 4.833 4.460 -0.121 0.000 0.416 465 C C 1.599 176.576 174.990 -0.021 0.000 1.366 465 C CA 0.213 59.221 59.018 -0.016 0.000 1.761 465 C CB -0.759 26.956 27.740 -0.041 0.000 2.619 465 C HN 0.712 nan 8.230 nan 0.000 0.606 466 A N 7.508 130.319 122.820 -0.016 0.000 2.429 466 A HA 0.480 4.728 4.320 -0.121 0.000 0.242 466 A C -2.233 175.343 177.584 -0.012 0.000 1.088 466 A CA -0.730 51.298 52.037 -0.014 0.000 0.784 466 A CB -0.417 18.591 19.000 0.014 0.000 1.038 466 A HN 0.803 nan 8.150 nan 0.000 0.501 467 P HA 0.170 nan 4.420 nan 0.000 0.268 467 P C -0.780 176.536 177.300 0.026 0.000 1.204 467 P CA 0.437 63.547 63.100 0.017 0.000 0.768 467 P CB 0.208 31.970 31.700 0.103 0.000 0.842 468 I N 4.306 124.888 120.570 0.020 0.000 2.337 468 I HA 0.167 4.265 4.170 -0.121 0.000 0.291 468 I C 0.727 176.936 176.117 0.154 0.000 1.046 468 I CA -0.273 61.085 61.300 0.096 0.000 1.324 468 I CB 0.181 38.266 38.000 0.143 0.000 1.409 468 I HN 0.174 nan 8.210 nan 0.000 0.494 469 I N 7.262 127.890 120.570 0.096 0.000 2.441 469 I HA 0.206 4.303 4.170 -0.121 0.000 0.287 469 I C -0.346 175.826 176.117 0.092 0.000 1.049 469 I CA -0.224 61.126 61.300 0.083 0.000 1.381 469 I CB 0.901 38.910 38.000 0.015 0.000 1.409 469 I HN 0.230 nan 8.210 nan 0.000 0.523 470 V N 6.152 126.113 119.914 0.078 0.000 2.588 470 V HA 0.514 4.562 4.120 -0.121 0.000 0.304 470 V C -0.622 175.501 176.094 0.049 0.000 1.042 470 V CA -0.630 61.646 62.300 -0.041 0.000 0.877 470 V CB 1.637 33.403 31.823 -0.096 0.000 0.996 470 V HN 0.952 nan 8.190 nan 0.000 0.425 474 A N 1.634 124.574 122.820 0.202 0.000 2.132 474 A HA 0.626 4.874 4.320 -0.121 0.000 0.213 474 A C 1.894 179.542 177.584 0.107 0.000 1.154 474 A CA 1.148 53.300 52.037 0.193 0.000 0.753 474 A CB -1.038 17.920 19.000 -0.070 0.000 0.826 474 A HN 2.243 nan 8.150 nan 0.000 0.469 475 G N -0.400 108.443 108.800 0.073 0.000 2.147 475 G HA2 -0.292 3.596 3.960 -0.121 0.000 0.244 475 G HA3 -0.292 3.596 3.960 -0.121 0.000 0.244 475 G C 0.667 175.595 174.900 0.046 0.000 1.005 475 G CA 0.866 46.000 45.100 0.057 0.000 0.713 475 G HN 1.294 nan 8.290 nan 0.000 0.515 476 I N -4.544 116.050 120.570 0.040 0.000 4.228 476 I HA 0.492 4.589 4.170 -0.121 0.000 0.298 476 I C 1.999 178.143 176.117 0.044 0.000 1.206 476 I CA 0.865 62.200 61.300 0.059 0.000 1.322 476 I CB -0.398 37.671 38.000 0.115 0.000 1.411 476 I HN 0.050 nan 8.210 nan 0.000 0.454 477 G N 1.814 110.622 108.800 0.015 0.000 2.607 477 G HA2 -0.015 3.872 3.960 -0.121 0.000 0.215 477 G HA3 -0.015 3.872 3.960 -0.121 0.000 0.215 477 G C 1.640 176.524 174.900 -0.026 0.000 1.275 477 G CA 0.503 45.616 45.100 0.022 0.000 0.842 477 G HN 0.207 nan 8.290 nan 0.000 0.555 478 R N -0.142 120.229 120.500 -0.216 0.000 2.096 478 R HA -0.037 4.231 4.340 -0.121 0.000 0.235 478 R C 2.818 179.004 176.300 -0.189 0.000 1.127 478 R CA 1.658 57.472 56.100 -0.475 0.000 0.968 478 R CB -0.816 28.905 30.300 -0.966 0.000 0.861 478 R HN 0.292 nan 8.270 nan 0.000 0.440 479 T N 0.154 114.636 114.554 -0.121 0.000 2.684 479 T HA -0.147 4.131 4.350 -0.121 0.000 0.267 479 T C 1.940 176.651 174.700 0.018 0.000 1.036 479 T CA 1.635 63.708 62.100 -0.044 0.000 1.148 479 T CB -0.546 68.306 68.868 -0.026 0.000 0.863 479 T HN 0.568 nan 8.240 nan 0.000 0.436 480 G N 0.091 108.907 108.800 0.026 0.000 2.422 480 G HA2 -0.219 3.669 3.960 -0.121 0.000 0.218 480 G HA3 -0.219 3.669 3.960 -0.121 0.000 0.218 480 G C 1.908 176.842 174.900 0.056 0.000 1.146 480 G CA 0.999 46.124 45.100 0.042 0.000 0.769 480 G HN 0.539 nan 8.290 nan 0.000 0.547 481 C N -0.251 119.116 119.300 0.111 0.000 2.432 481 C HA -0.007 4.381 4.460 -0.121 0.000 0.277 481 C C 2.420 177.449 174.990 0.065 0.000 1.249 481 C CA 0.774 59.888 59.018 0.160 0.000 1.725 481 C CB -1.181 26.799 27.740 0.400 0.000 2.028 481 C HN 0.484 nan 8.230 nan 0.000 0.477 482 F N 1.446 121.361 119.950 -0.059 0.000 2.134 482 F HA -0.076 4.382 4.527 -0.115 0.000 0.299 482 F C 2.090 177.752 175.800 -0.229 0.000 1.097 482 F CA 1.633 59.545 58.000 -0.148 0.000 1.264 482 F CB -0.341 38.546 39.000 -0.189 0.000 1.001 482 F HN 0.152 nan 8.300 nan 0.000 0.479 483 I N 0.029 120.486 120.570 -0.189 0.000 2.286 483 I HA -0.224 3.873 4.170 -0.121 0.000 0.245 483 I C 2.691 178.605 176.117 -0.337 0.000 1.104 483 I CA 1.007 62.036 61.300 -0.453 0.000 1.397 483 I CB -0.936 36.781 38.000 -0.470 0.000 1.072 483 I HN 0.225 nan 8.210 nan 0.000 0.417 484 A N 0.660 123.366 122.820 -0.189 0.000 1.883 484 A HA -0.213 4.034 4.320 -0.121 0.000 0.217 484 A C 2.390 179.859 177.584 -0.191 0.000 1.186 484 A CA 2.539 54.499 52.037 -0.128 0.000 0.624 484 A CB -1.157 17.811 19.000 -0.054 0.000 0.822 484 A HN 0.379 nan 8.150 nan 0.000 0.444 485 T N 0.181 114.577 114.554 -0.263 0.000 2.720 485 T HA -0.127 4.150 4.350 -0.121 0.000 0.268 485 T C 2.251 176.732 174.700 -0.364 0.000 1.037 485 T CA 1.742 63.651 62.100 -0.318 0.000 1.144 485 T CB -0.371 68.280 68.868 -0.362 0.000 0.864 485 T HN 0.491 nan 8.240 nan 0.000 0.444 486 S N 1.085 116.496 115.700 -0.482 0.000 2.368 486 S HA -0.008 4.390 4.470 -0.121 0.000 0.225 486 S C 2.059 176.542 174.600 -0.195 0.000 1.030 486 S CA 0.937 58.891 58.200 -0.409 0.000 0.999 486 S CB -0.429 62.482 63.200 -0.481 0.000 0.844 486 S HN 0.410 nan 8.310 nan 0.000 0.459 487 I N 0.891 121.390 120.570 -0.118 0.000 2.179 487 I HA -0.221 3.876 4.170 -0.121 0.000 0.242 487 I C 2.265 178.348 176.117 -0.058 0.000 1.088 487 I CA 0.885 62.191 61.300 0.008 0.000 1.357 487 I CB -0.409 37.640 38.000 0.082 0.000 1.051 487 I HN 0.348 nan 8.210 nan 0.000 0.409 488 C N -0.145 119.096 119.300 -0.097 0.000 2.432 488 C HA -0.131 4.257 4.460 -0.121 0.000 0.280 488 C C 3.094 178.017 174.990 -0.111 0.000 1.353 488 C CA 0.183 59.142 59.018 -0.098 0.000 1.766 488 C CB -1.194 26.473 27.740 -0.121 0.000 1.924 488 C HN 0.631 nan 8.230 nan 0.000 0.509 489 C N 0.076 119.292 119.300 -0.140 0.000 2.429 489 C HA -0.159 4.228 4.460 -0.121 0.000 0.277 489 C C 2.801 177.736 174.990 -0.093 0.000 1.262 489 C CA 1.063 60.036 59.018 -0.075 0.000 1.733 489 C CB -1.380 26.200 27.740 -0.268 0.000 2.010 489 C HN 0.634 nan 8.230 nan 0.000 0.483 490 Q N -0.078 119.572 119.800 -0.250 0.000 2.084 490 Q HA -0.270 3.998 4.340 -0.121 0.000 0.202 490 Q C 2.304 177.911 176.000 -0.655 0.000 0.978 490 Q CA 1.584 57.114 55.803 -0.455 0.000 0.844 490 Q CB -0.321 28.051 28.738 -0.609 0.000 0.898 490 Q HN 0.725 nan 8.270 nan 0.000 0.426 491 Q N 0.452 119.881 119.800 -0.617 0.000 2.061 491 Q HA -0.212 4.055 4.340 -0.121 0.000 0.204 491 Q C 2.133 178.044 176.000 -0.148 0.000 0.984 491 Q CA 1.150 56.763 55.803 -0.317 0.000 0.846 491 Q CB -0.074 28.667 28.738 0.005 0.000 0.902 491 Q HN 0.279 nan 8.270 nan 0.000 0.421 492 L N 0.955 122.111 121.223 -0.111 0.000 2.012 492 L HA -0.191 4.076 4.340 -0.121 0.000 0.210 492 L C 2.253 179.065 176.870 -0.097 0.000 1.073 492 L CA 1.821 56.613 54.840 -0.080 0.000 0.748 492 L CB -0.368 41.663 42.059 -0.046 0.000 0.891 492 L HN 0.134 nan 8.230 nan 0.000 0.431 493 R N -1.145 119.298 120.500 -0.095 0.000 2.092 493 R HA -0.177 4.091 4.340 -0.121 0.000 0.231 493 R C 2.286 178.536 176.300 -0.084 0.000 1.119 493 R CA 1.676 57.722 56.100 -0.089 0.000 0.970 493 R CB -0.318 29.948 30.300 -0.057 0.000 0.864 493 R HN 0.579 nan 8.270 nan 0.000 0.440 494 Q N 0.677 120.415 119.800 -0.103 0.000 2.089 494 Q HA -0.110 4.158 4.340 -0.121 0.000 0.195 494 Q C 1.132 177.127 176.000 -0.009 0.000 0.963 494 Q CA 1.285 57.062 55.803 -0.043 0.000 0.834 494 Q CB 0.402 29.138 28.738 -0.003 0.000 0.906 494 Q HN 0.352 nan 8.270 nan 0.000 0.452 495 E N -1.459 118.737 120.200 -0.006 0.000 2.431 495 E HA 0.157 4.435 4.350 -0.121 0.000 0.200 495 E C 0.601 177.190 176.600 -0.019 0.000 0.995 495 E CA 0.364 56.771 56.400 0.011 0.000 0.915 495 E CB 0.898 30.627 29.700 0.049 0.000 0.930 495 E HN 0.549 nan 8.360 nan 0.000 0.496 496 G N 1.720 110.494 108.800 -0.044 0.000 2.153 496 G HA2 -0.280 3.608 3.960 -0.121 0.000 0.252 496 G HA3 -0.280 3.608 3.960 -0.121 0.000 0.252 496 G C 0.274 175.136 174.900 -0.062 0.000 0.994 496 G CA 0.572 45.635 45.100 -0.062 0.000 0.698 496 G HN 0.373 nan 8.290 nan 0.000 0.521 497 V N -3.531 116.353 119.914 -0.050 0.000 3.181 497 V HA 0.951 4.999 4.120 -0.121 0.000 0.308 497 V C 0.104 176.170 176.094 -0.047 0.000 1.214 497 V CA -0.517 61.754 62.300 -0.050 0.000 1.053 497 V CB 2.090 33.896 31.823 -0.029 0.000 1.069 497 V HN 1.727 nan 8.190 nan 0.000 0.441 498 V N -1.344 118.537 119.914 -0.055 0.000 2.876 498 V HA 0.840 4.888 4.120 -0.121 0.000 0.312 498 V C -1.310 174.756 176.094 -0.046 0.000 1.085 498 V CA -0.234 62.032 62.300 -0.057 0.000 0.945 498 V CB 1.914 33.676 31.823 -0.100 0.000 1.017 498 V HN 1.083 nan 8.190 nan 0.000 0.428 499 D N 2.652 123.036 120.400 -0.027 0.000 2.404 499 D HA 0.470 5.037 4.640 -0.121 0.000 0.267 499 D C 0.758 177.046 176.300 -0.019 0.000 1.194 499 D CA -0.313 53.682 54.000 -0.009 0.000 0.910 499 D CB 1.120 41.932 40.800 0.019 0.000 1.090 499 D HN 0.590 nan 8.370 nan 0.000 0.511 500 I N 1.828 122.350 120.570 -0.079 0.000 2.315 500 I HA -0.187 3.911 4.170 -0.121 0.000 0.248 500 I C 2.144 178.306 176.117 0.074 0.000 1.117 500 I CA 0.410 61.642 61.300 -0.114 0.000 1.404 500 I CB 0.035 37.766 38.000 -0.448 0.000 1.071 500 I HN 0.336 nan 8.210 nan 0.000 0.419 501 L N 1.311 122.619 121.223 0.143 0.000 1.994 501 L HA -0.238 4.030 4.340 -0.121 0.000 0.208 501 L C 2.455 179.397 176.870 0.120 0.000 1.071 501 L CA 1.990 56.960 54.840 0.217 0.000 0.745 501 L CB -0.751 41.419 42.059 0.184 0.000 0.892 501 L HN 0.102 nan 8.230 nan 0.000 0.431 502 K N -1.471 118.973 120.400 0.074 0.000 2.057 502 K HA -0.171 4.077 4.320 -0.121 0.000 0.207 502 K C 1.888 178.518 176.600 0.049 0.000 1.049 502 K CA 1.952 58.268 56.287 0.048 0.000 0.931 502 K CB -0.237 32.283 32.500 0.034 0.000 0.714 502 K HN 0.436 nan 8.250 nan 0.000 0.440 503 T N 0.356 114.941 114.554 0.053 0.000 2.684 503 T HA -0.131 4.147 4.350 -0.121 0.000 0.267 503 T C 1.762 176.500 174.700 0.063 0.000 1.036 503 T CA 1.971 64.102 62.100 0.052 0.000 1.148 503 T CB -0.437 68.452 68.868 0.034 0.000 0.863 503 T HN 0.370 nan 8.240 nan 0.000 0.436 504 T N 1.217 115.831 114.554 0.099 0.000 2.746 504 T HA -0.121 4.157 4.350 -0.121 0.000 0.267 504 T C 2.329 177.059 174.700 0.051 0.000 1.039 504 T CA 1.190 63.360 62.100 0.117 0.000 1.142 504 T CB -0.719 68.296 68.868 0.245 0.000 0.866 504 T HN 0.451 nan 8.240 nan 0.000 0.444 505 C N 1.435 120.756 119.300 0.036 0.000 2.429 505 C HA -0.090 4.297 4.460 -0.121 0.000 0.277 505 C C 2.916 177.913 174.990 0.011 0.000 1.262 505 C CA 0.597 59.615 59.018 0.000 0.000 1.733 505 C CB -1.169 26.570 27.740 -0.003 0.000 2.010 505 C HN 0.613 nan 8.230 nan 0.000 0.483 506 Q N 0.220 120.037 119.800 0.028 0.000 2.119 506 Q HA -0.090 4.178 4.340 -0.121 0.000 0.201 506 Q C 2.188 178.220 176.000 0.053 0.000 0.972 506 Q CA 1.170 56.996 55.803 0.038 0.000 0.847 506 Q CB -0.206 28.555 28.738 0.038 0.000 0.903 506 Q HN 0.673 nan 8.270 nan 0.000 0.433 507 L N 0.237 121.490 121.223 0.051 0.000 2.046 507 L HA -0.183 4.084 4.340 -0.121 0.000 0.208 507 L C 2.477 179.377 176.870 0.049 0.000 1.077 507 L CA 0.932 55.805 54.840 0.055 0.000 0.747 507 L CB -0.377 41.709 42.059 0.046 0.000 0.896 507 L HN 0.175 nan 8.230 nan 0.000 0.432 508 R N 0.164 120.676 120.500 0.021 0.000 2.096 508 R HA -0.166 4.102 4.340 -0.121 0.000 0.235 508 R C 2.146 178.464 176.300 0.029 0.000 1.127 508 R CA 1.217 57.313 56.100 -0.007 0.000 0.968 508 R CB -0.562 29.696 30.300 -0.070 0.000 0.861 508 R HN 0.565 nan 8.270 nan 0.000 0.440 509 Q N 0.293 120.121 119.800 0.046 0.000 2.135 509 Q HA -0.155 4.113 4.340 -0.121 0.000 0.204 509 Q C 1.307 177.434 176.000 0.212 0.000 0.981 509 Q CA 1.445 57.298 55.803 0.082 0.000 0.856 509 Q CB 0.010 28.782 28.738 0.058 0.000 0.902 509 Q HN 0.322 nan 8.270 nan 0.000 0.425 510 D N -0.344 120.163 120.400 0.177 0.000 2.162 510 D HA -0.003 4.565 4.640 -0.121 0.000 0.203 510 D C 0.457 176.830 176.300 0.123 0.000 0.967 510 D CA 0.830 54.932 54.000 0.171 0.000 0.840 510 D CB 0.268 41.142 40.800 0.122 0.000 0.972 510 D HN 0.000 nan 8.370 nan 0.000 0.482 511 R N 0.018 120.585 120.500 0.111 0.000 2.508 511 R HA 0.425 4.693 4.340 -0.121 0.000 0.283 511 R C -0.463 175.896 176.300 0.098 0.000 1.120 511 R CA -0.428 55.734 56.100 0.104 0.000 0.958 511 R CB 1.376 31.721 30.300 0.075 0.000 1.215 511 R HN -0.022 nan 8.270 nan 0.000 0.427 512 G N 1.109 109.991 108.800 0.136 0.000 2.305 512 G HA2 0.354 4.242 3.960 -0.121 0.000 0.243 512 G HA3 0.354 4.242 3.960 -0.121 0.000 0.243 512 G C 1.000 175.931 174.900 0.051 0.000 1.288 512 G CA 0.666 45.803 45.100 0.063 0.000 0.901 512 G HN 1.119 nan 8.290 nan 0.000 0.516 513 G N 1.595 110.247 108.800 -0.247 0.000 2.175 513 G HA2 -0.257 3.630 3.960 -0.121 0.000 0.244 513 G HA3 -0.257 3.630 3.960 -0.121 0.000 0.244 513 G C 0.655 175.565 174.900 0.017 0.000 0.982 513 G CA 0.219 45.221 45.100 -0.164 0.000 0.641 513 G HN 0.658 nan 8.290 nan 0.000 0.527 514 M N 0.815 120.429 119.600 0.023 0.000 2.327 514 M HA 0.282 4.690 4.480 -0.121 0.000 0.353 514 M C 1.381 177.738 176.300 0.095 0.000 1.539 514 M CA 0.690 56.026 55.300 0.060 0.000 1.039 514 M CB -0.858 31.771 32.600 0.048 0.000 1.967 514 M HN 0.626 nan 8.290 nan 0.000 0.459 515 I N 2.336 122.988 120.570 0.136 0.000 7.863 515 I HA -0.326 3.772 4.170 -0.121 0.000 0.126 515 I C 0.982 177.267 176.117 0.279 0.000 1.842 515 I CA 0.237 61.667 61.300 0.217 0.000 2.048 515 I CB -0.743 37.443 38.000 0.310 0.000 3.719 515 I HN 0.809 nan 8.210 nan 0.000 0.172 516 Q N 3.196 123.129 119.800 0.221 0.000 2.250 516 Q HA 0.001 4.269 4.340 -0.121 0.000 0.200 516 Q C 0.958 177.155 176.000 0.328 0.000 0.941 516 Q CA 1.586 57.534 55.803 0.242 0.000 0.872 516 Q CB 0.510 29.345 28.738 0.163 0.000 0.965 516 Q HN 0.810 nan 8.270 nan 0.000 0.480 517 T N -3.361 111.299 114.554 0.176 0.000 2.924 517 T HA 0.241 4.519 4.350 -0.121 0.000 0.291 517 T C 1.224 175.603 174.700 -0.535 0.000 1.045 517 T CA -0.428 61.695 62.100 0.039 0.000 1.015 517 T CB 1.302 70.216 68.868 0.076 0.000 1.103 517 T HN 0.351 nan 8.240 nan 0.000 0.496 518 C N 0.422 119.365 119.300 -0.595 0.000 2.435 518 C HA 0.079 4.467 4.460 -0.121 0.000 0.279 518 C C 2.190 176.972 174.990 -0.348 0.000 1.321 518 C CA 0.623 59.118 59.018 -0.871 0.000 1.752 518 C CB -1.595 25.937 27.740 -0.347 0.000 1.959 518 C HN 0.961 nan 8.230 nan 0.000 0.500 519 E N 1.222 121.337 120.200 -0.143 0.000 2.077 519 E HA -0.178 4.099 4.350 -0.121 0.000 0.193 519 E C 2.375 178.981 176.600 0.011 0.000 0.989 519 E CA 1.578 57.950 56.400 -0.047 0.000 0.800 519 E CB -0.450 29.245 29.700 -0.008 0.000 0.746 519 E HN 0.736 nan 8.360 nan 0.000 0.452 520 Q N -0.791 119.033 119.800 0.041 0.000 2.061 520 Q HA -0.214 4.053 4.340 -0.121 0.000 0.204 520 Q C 1.939 178.040 176.000 0.168 0.000 0.984 520 Q CA 1.569 57.489 55.803 0.195 0.000 0.846 520 Q CB -0.316 28.553 28.738 0.218 0.000 0.902 520 Q HN 0.336 nan 8.270 nan 0.000 0.421 521 Y N 1.478 121.654 120.300 -0.207 0.000 2.128 521 Y HA -0.328 4.150 4.550 -0.121 0.000 0.284 521 Y C 2.448 178.354 175.900 0.010 0.000 1.154 521 Y CA 2.139 60.143 58.100 -0.161 0.000 1.149 521 Y CB -0.279 37.855 38.460 -0.543 0.000 0.976 521 Y HN 0.142 nan 8.280 nan 0.000 0.505 522 Q N -1.176 118.593 119.800 -0.052 0.000 2.096 522 Q HA -0.243 4.024 4.340 -0.121 0.000 0.204 522 Q C 2.180 178.092 176.000 -0.145 0.000 0.982 522 Q CA 1.926 57.612 55.803 -0.195 0.000 0.850 522 Q CB -0.573 28.043 28.738 -0.204 0.000 0.901 522 Q HN 0.484 nan 8.270 nan 0.000 0.422 523 F N 0.232 120.111 119.950 -0.117 0.000 2.126 523 F HA -0.194 4.260 4.527 -0.122 0.000 0.299 523 F C 1.940 177.727 175.800 -0.022 0.000 1.096 523 F CA 1.106 59.096 58.000 -0.016 0.000 1.255 523 F CB -0.528 38.465 39.000 -0.011 0.000 0.997 523 F HN -0.071 nan 8.300 nan 0.000 0.479 524 V N -0.119 119.772 119.914 -0.038 0.000 2.332 524 V HA -0.358 3.690 4.120 -0.121 0.000 0.248 524 V C 2.314 178.251 176.094 -0.260 0.000 1.055 524 V CA 2.459 64.640 62.300 -0.198 0.000 1.038 524 V CB -1.000 30.721 31.823 -0.169 0.000 0.651 524 V HN 0.354 nan 8.190 nan 0.000 0.450 525 H N -1.111 117.783 119.070 -0.293 0.000 2.353 525 H HA -0.105 4.379 4.556 -0.121 0.000 0.300 525 H C 2.403 177.648 175.328 -0.138 0.000 1.090 525 H CA 1.785 57.680 56.048 -0.254 0.000 1.327 525 H CB -0.277 29.293 29.762 -0.321 0.000 1.383 525 H HN 0.476 nan 8.280 nan 0.000 0.508 526 H N -0.407 118.672 119.070 0.015 0.000 2.352 526 H HA -0.095 4.389 4.556 -0.121 0.000 0.299 526 H C 2.467 177.731 175.328 -0.106 0.000 1.097 526 H CA 1.423 57.460 56.048 -0.020 0.000 1.311 526 H CB -0.531 29.243 29.762 0.020 0.000 1.377 526 H HN 0.191 nan 8.280 nan 0.000 0.504 527 V N 0.859 120.694 119.914 -0.132 0.000 2.358 527 V HA -0.233 3.815 4.120 -0.121 0.000 0.246 527 V C 2.554 178.599 176.094 -0.081 0.000 1.047 527 V CA 1.385 63.563 62.300 -0.202 0.000 1.035 527 V CB -0.355 31.228 31.823 -0.399 0.000 0.658 527 V HN 0.275 nan 8.190 nan 0.000 0.452 528 M N -0.328 119.217 119.600 -0.091 0.000 2.175 528 M HA -0.085 4.323 4.480 -0.121 0.000 0.264 528 M C 2.498 178.830 176.300 0.054 0.000 1.063 528 M CA 1.757 57.038 55.300 -0.031 0.000 1.119 528 M CB -1.626 30.898 32.600 -0.128 0.000 1.377 528 M HN 0.442 nan 8.290 nan 0.000 0.415 529 S N 0.850 116.601 115.700 0.086 0.000 2.359 529 S HA -0.153 4.245 4.470 -0.121 0.000 0.224 529 S C 1.931 176.638 174.600 0.179 0.000 1.035 529 S CA 1.285 59.617 58.200 0.220 0.000 1.018 529 S CB -0.310 63.060 63.200 0.284 0.000 0.876 529 S HN 0.377 nan 8.310 nan 0.000 0.448 530 L N 0.655 121.943 121.223 0.109 0.000 2.012 530 L HA -0.060 4.208 4.340 -0.121 0.000 0.210 530 L C 2.109 179.061 176.870 0.136 0.000 1.073 530 L CA 2.157 57.047 54.840 0.084 0.000 0.748 530 L CB -1.175 40.914 42.059 0.049 0.000 0.891 530 L HN 0.509 nan 8.230 nan 0.000 0.431 531 Y N 0.305 120.596 120.300 -0.015 0.000 2.242 531 Y HA -0.196 4.282 4.550 -0.119 0.000 0.291 531 Y C 2.619 178.515 175.900 -0.008 0.000 1.137 531 Y CA 1.877 59.962 58.100 -0.026 0.000 1.181 531 Y CB -0.361 38.060 38.460 -0.064 0.000 0.989 531 Y HN 0.386 nan 8.280 nan 0.000 0.527 532 E N 0.843 121.029 120.200 -0.022 0.000 2.058 532 E HA -0.223 4.055 4.350 -0.121 0.000 0.194 532 E C 2.018 178.582 176.600 -0.060 0.000 0.997 532 E CA 1.542 57.889 56.400 -0.088 0.000 0.801 532 E CB -0.081 29.639 29.700 0.033 0.000 0.746 532 E HN 0.518 nan 8.360 nan 0.000 0.450 533 K N 0.128 120.552 120.400 0.040 0.000 2.032 533 K HA -0.184 4.064 4.320 -0.121 0.000 0.209 533 K C 2.473 179.091 176.600 0.029 0.000 1.048 533 K CA 1.679 57.977 56.287 0.019 0.000 0.927 533 K CB -0.176 32.344 32.500 0.034 0.000 0.712 533 K HN 0.217 nan 8.250 nan 0.000 0.441 534 Q N 0.619 120.434 119.800 0.025 0.000 2.061 534 Q HA -0.152 4.115 4.340 -0.121 0.000 0.204 534 Q C 2.260 178.219 176.000 -0.069 0.000 0.984 534 Q CA 1.327 57.149 55.803 0.030 0.000 0.846 534 Q CB -0.173 28.618 28.738 0.087 0.000 0.902 534 Q HN 0.326 nan 8.270 nan 0.000 0.421 535 L N 0.553 121.635 121.223 -0.235 0.000 2.056 535 L HA -0.153 4.114 4.340 -0.121 0.000 0.207 535 L C 2.592 179.337 176.870 -0.207 0.000 1.078 535 L CA 1.331 56.007 54.840 -0.274 0.000 0.749 535 L CB -0.553 41.241 42.059 -0.441 0.000 0.901 535 L HN 0.287 nan 8.230 nan 0.000 0.433 536 S N -2.133 113.411 115.700 -0.260 0.000 2.507 536 S HA -0.046 4.352 4.470 -0.121 0.000 0.235 536 S C 0.832 175.161 174.600 -0.452 0.000 0.988 536 S CA 0.222 58.212 58.200 -0.350 0.000 0.944 536 S CB -0.393 62.553 63.200 -0.423 0.000 0.762 536 S HN 0.369 nan 8.310 nan 0.000 0.526 537 H N 0.000 119.042 119.070 -0.047 0.000 2.539 537 H HA 0.000 4.483 4.556 -0.121 0.000 0.296 537 H CA 0.000 56.027 56.048 -0.034 0.000 1.023 537 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 537 H HN 0.000 nan 8.280 nan 0.000 0.496