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 1ow0_1_A DATA FIRST_RESID 242 DATA SEQUENCE CHPRLSLHRP ALEDLLLGSE ANLTcTLTGL RDASGVTFTW TPSSGKSAVQ DATA SEQUENCE GPPERDLCGC YSVSSVLPGC AEPWNHGKTF TcTAAYPESK TPLTATLSKS DATA SEQUENCE GNTFRPEVHL LPPPSEELAL NELVTLTcLA RGFSPKDVLV RWLQGSQELP DATA SEQUENCE REKYLTWASR QEPSQGTTTF AVTSILRVAA EDWKKGDTFS cMVGHEALPL DATA SEQUENCE AFTQKTIDR 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 242 C HA 0.000 nan 4.460 nan 0.000 0.325 242 C C 0.000 175.029 174.990 0.064 0.000 1.270 242 C CA 0.000 59.036 59.018 0.029 0.000 1.963 242 C CB 0.000 27.757 27.740 0.029 0.000 2.134 243 H N 2.009 121.060 119.070 -0.032 0.000 3.184 243 H HA 0.216 4.773 4.556 0.001 0.000 0.274 243 H C -2.076 173.219 175.328 -0.054 0.000 0.962 243 H CA -0.488 55.541 56.048 -0.032 0.000 1.441 243 H CB 0.442 30.195 29.762 -0.015 0.000 1.518 243 H HN 0.316 nan 8.280 nan 0.000 0.539 244 P HA 0.243 nan 4.420 nan 0.000 0.275 244 P C -0.624 176.570 177.300 -0.177 0.000 1.227 244 P CA 0.009 63.034 63.100 -0.125 0.000 0.781 244 P CB 1.033 32.590 31.700 -0.237 0.000 0.906 245 R N 1.153 121.549 120.500 -0.175 0.000 2.781 245 R HA 0.864 5.205 4.340 0.001 0.000 0.269 245 R C -2.108 174.156 176.300 -0.061 0.000 1.025 245 R CA -0.680 55.331 56.100 -0.148 0.000 0.914 245 R CB 0.833 31.001 30.300 -0.219 0.000 1.236 245 R HN 0.529 nan 8.270 nan 0.000 0.465 246 L N 0.641 121.842 121.223 -0.037 0.000 2.493 246 L HA 0.807 5.147 4.340 0.001 0.000 0.265 246 L C -0.575 176.282 176.870 -0.023 0.000 0.954 246 L CA 0.148 54.985 54.840 -0.005 0.000 0.844 246 L CB 2.527 44.584 42.059 -0.002 0.000 1.302 246 L HN 1.321 nan 8.230 nan 0.000 0.405 247 S N 4.160 119.846 115.700 -0.022 0.000 2.618 247 S HA 0.812 5.283 4.470 0.001 0.000 0.277 247 S C -1.266 173.241 174.600 -0.155 0.000 1.138 247 S CA -0.914 57.218 58.200 -0.113 0.000 0.844 247 S CB 1.644 64.728 63.200 -0.193 0.000 1.127 247 S HN 0.659 nan 8.310 nan 0.000 0.474 248 L N 2.382 123.481 121.223 -0.206 0.000 2.322 248 L HA 0.522 4.863 4.340 0.001 0.000 0.281 248 L C -0.615 176.095 176.870 -0.266 0.000 1.014 248 L CA -0.675 54.097 54.840 -0.113 0.000 0.815 248 L CB 1.377 43.456 42.059 0.032 0.000 1.247 248 L HN 0.742 nan 8.230 nan 0.000 0.421 249 H N 3.165 122.261 119.070 0.043 0.000 2.504 249 H HA 0.285 4.842 4.556 0.001 0.000 0.322 249 H C -0.374 174.876 175.328 -0.130 0.000 1.055 249 H CA -0.979 55.056 56.048 -0.022 0.000 1.231 249 H CB 1.449 31.193 29.762 -0.030 0.000 1.417 249 H HN 0.523 nan 8.280 nan 0.000 0.472 250 R N 2.727 123.162 120.500 -0.107 0.000 2.827 250 R HA 0.177 4.518 4.340 0.001 0.000 0.269 250 R C -2.749 173.202 176.300 -0.581 0.000 1.048 250 R CA -1.408 54.373 56.100 -0.530 0.000 1.173 250 R CB -1.033 29.017 30.300 -0.416 0.000 1.070 250 R HN 0.269 nan 8.270 nan 0.000 0.498 251 P HA 0.145 nan 4.420 nan 0.000 0.275 251 P C -0.770 176.268 177.300 -0.438 0.000 1.276 251 P CA 0.021 62.724 63.100 -0.661 0.000 0.782 251 P CB 0.985 32.172 31.700 -0.855 0.000 0.851 252 A N 3.767 126.432 122.820 -0.258 0.000 2.591 252 A HA -0.116 4.205 4.320 0.001 0.000 0.244 252 A C 1.448 178.955 177.584 -0.129 0.000 1.031 252 A CA -0.030 51.913 52.037 -0.156 0.000 0.767 252 A CB -0.444 18.490 19.000 -0.110 0.000 0.942 252 A HN 0.654 nan 8.150 nan 0.000 0.514 253 L N 3.475 124.646 121.223 -0.087 0.000 2.081 253 L HA -0.125 4.216 4.340 0.001 0.000 0.212 253 L C 2.586 179.447 176.870 -0.015 0.000 1.080 253 L CA 3.140 57.950 54.840 -0.050 0.000 0.754 253 L CB -0.862 41.175 42.059 -0.037 0.000 0.893 253 L HN 0.920 nan 8.230 nan 0.000 0.433 254 E N -0.758 119.439 120.200 -0.006 0.000 2.047 254 E HA -0.261 4.090 4.350 0.001 0.000 0.191 254 E C 1.839 178.448 176.600 0.014 0.000 0.987 254 E CA 1.550 57.969 56.400 0.030 0.000 0.799 254 E CB -1.143 28.574 29.700 0.028 0.000 0.752 254 E HN 0.651 nan 8.360 nan 0.000 0.449 255 D N 0.247 120.631 120.400 -0.026 0.000 2.123 255 D HA -0.095 4.545 4.640 0.001 0.000 0.196 255 D C 2.020 178.301 176.300 -0.032 0.000 0.992 255 D CA 1.058 55.034 54.000 -0.041 0.000 0.833 255 D CB -0.170 40.582 40.800 -0.080 0.000 0.954 255 D HN 0.437 nan 8.370 nan 0.000 0.455 256 L N -0.184 121.016 121.223 -0.037 0.000 1.988 256 L HA -0.096 4.245 4.340 0.001 0.000 0.207 256 L C 2.307 179.199 176.870 0.037 0.000 1.071 256 L CA 0.908 55.741 54.840 -0.012 0.000 0.744 256 L CB -0.400 41.650 42.059 -0.016 0.000 0.893 256 L HN 0.069 nan 8.230 nan 0.000 0.433 257 L N -0.927 120.341 121.223 0.075 0.000 2.418 257 L HA -0.052 4.289 4.340 0.001 0.000 0.218 257 L C 1.586 178.524 176.870 0.113 0.000 1.125 257 L CA 0.612 55.540 54.840 0.148 0.000 0.835 257 L CB 0.030 42.273 42.059 0.305 0.000 0.953 257 L HN 0.308 nan 8.230 nan 0.000 0.454 258 L N -1.698 119.569 121.223 0.073 0.000 3.360 258 L HA 0.350 4.690 4.340 0.001 0.000 0.303 258 L C 0.927 177.804 176.870 0.012 0.000 1.218 258 L CA -0.323 54.539 54.840 0.036 0.000 1.059 258 L CB 0.599 42.691 42.059 0.055 0.000 1.468 258 L HN 0.076 nan 8.230 nan 0.000 0.614 259 G N -0.928 107.875 108.800 0.005 0.000 2.552 259 G HA2 0.556 4.517 3.960 0.001 0.000 0.318 259 G HA3 0.556 4.517 3.960 0.001 0.000 0.318 259 G C 0.723 175.614 174.900 -0.015 0.000 1.240 259 G CA 0.549 45.642 45.100 -0.011 0.000 1.002 259 G HN 0.083 nan 8.290 nan 0.000 0.493 260 S N -0.963 114.724 115.700 -0.022 0.000 2.303 260 S HA 0.470 4.941 4.470 0.001 0.000 0.207 260 S C 1.266 175.849 174.600 -0.027 0.000 1.025 260 S CA 1.681 59.867 58.200 -0.022 0.000 0.953 260 S CB -0.554 62.631 63.200 -0.024 0.000 0.932 260 S HN 1.250 nan 8.310 nan 0.000 0.472 261 E N 0.704 120.882 120.200 -0.038 0.000 2.173 261 E HA 0.703 5.054 4.350 0.001 0.000 0.249 261 E C -0.443 176.116 176.600 -0.068 0.000 0.923 261 E CA -0.554 55.817 56.400 -0.048 0.000 0.754 261 E CB 0.306 29.976 29.700 -0.050 0.000 1.177 261 E HN 1.006 nan 8.360 nan 0.000 0.430 262 A N 3.579 126.353 122.820 -0.076 0.000 2.438 262 A HA 0.423 4.744 4.320 0.001 0.000 0.280 262 A C 0.252 177.745 177.584 -0.151 0.000 1.160 262 A CA -0.461 51.508 52.037 -0.113 0.000 0.821 262 A CB -0.263 18.665 19.000 -0.121 0.000 1.101 262 A HN 0.614 nan 8.150 nan 0.000 0.515 263 N N 0.618 119.223 118.700 -0.159 0.000 2.366 263 N HA 0.575 5.316 4.740 0.001 0.000 0.277 263 N C -0.650 174.717 175.510 -0.239 0.000 1.275 263 N CA -0.310 52.630 53.050 -0.184 0.000 0.964 263 N CB 0.825 39.221 38.487 -0.152 0.000 1.167 263 N HN 0.658 nan 8.380 nan 0.000 0.568 264 L N -0.174 120.910 121.223 -0.232 0.000 2.528 264 L HA 0.371 4.712 4.340 0.001 0.000 0.267 264 L C -1.134 175.716 176.870 -0.033 0.000 0.961 264 L CA -0.373 54.336 54.840 -0.219 0.000 0.866 264 L CB 1.456 43.315 42.059 -0.333 0.000 1.248 264 L HN 0.455 nan 8.230 nan 0.000 0.404 265 T N 2.053 116.653 114.554 0.077 0.000 2.902 265 T HA 0.368 4.719 4.350 0.001 0.000 0.283 265 T C -0.832 174.084 174.700 0.360 0.000 1.009 265 T CA -0.462 61.766 62.100 0.213 0.000 1.051 265 T CB 1.589 70.526 68.868 0.115 0.000 0.999 265 T HN 0.635 nan 8.240 nan 0.000 0.474 266 c N 3.428 122.251 118.600 0.372 0.000 2.455 266 c HA 0.691 5.261 4.570 0.001 0.000 0.321 266 c C 0.183 174.413 174.090 0.234 0.000 1.102 266 c CA -0.442 56.020 56.329 0.221 0.000 1.413 266 c CB -0.782 41.685 42.510 -0.072 0.000 1.952 266 c HN 1.009 nan 8.230 nan 0.000 0.428 267 T N 5.177 119.884 114.554 0.255 0.000 2.797 267 T HA 0.547 4.898 4.350 0.001 0.000 0.279 267 T C -0.675 174.156 174.700 0.217 0.000 0.991 267 T CA -0.403 61.842 62.100 0.243 0.000 0.979 267 T CB 0.917 69.904 68.868 0.197 0.000 0.943 267 T HN 0.737 nan 8.240 nan 0.000 0.444 268 L N 6.028 127.400 121.223 0.249 0.000 2.352 268 L HA 0.444 4.785 4.340 0.001 0.000 0.272 268 L C 0.468 177.367 176.870 0.048 0.000 1.109 268 L CA 0.066 54.980 54.840 0.124 0.000 0.952 268 L CB 0.395 42.513 42.059 0.098 0.000 1.314 268 L HN 0.772 nan 8.230 nan 0.000 0.427 269 T N 2.871 117.435 114.554 0.015 0.000 2.817 269 T HA 0.548 4.899 4.350 0.001 0.000 0.293 269 T C 0.986 175.638 174.700 -0.079 0.000 0.964 269 T CA 0.491 62.580 62.100 -0.019 0.000 1.085 269 T CB 0.726 69.590 68.868 -0.006 0.000 0.921 269 T HN 1.009 nan 8.240 nan 0.000 0.502 270 G N 1.450 110.201 108.800 -0.082 0.000 2.192 270 G HA2 -0.078 3.883 3.960 0.001 0.000 0.193 270 G HA3 -0.078 3.883 3.960 0.001 0.000 0.193 270 G C 0.514 175.319 174.900 -0.159 0.000 0.999 270 G CA -0.087 44.950 45.100 -0.106 0.000 0.659 270 G HN 1.540 nan 8.290 nan 0.000 0.503 271 L N 0.694 121.799 121.223 -0.197 0.000 2.450 271 L HA 0.786 5.126 4.340 0.001 0.000 0.256 271 L C 1.373 178.165 176.870 -0.131 0.000 1.374 271 L CA 1.262 55.943 54.840 -0.265 0.000 1.210 271 L CB -1.933 39.980 42.059 -0.243 0.000 1.394 271 L HN 1.362 nan 8.230 nan 0.000 0.438 272 R N 0.545 120.983 120.500 -0.103 0.000 3.247 272 R HA 0.538 4.879 4.340 0.001 0.000 0.212 272 R C 0.168 176.448 176.300 -0.034 0.000 1.604 272 R CA 1.188 57.258 56.100 -0.050 0.000 1.279 272 R CB -1.533 28.748 30.300 -0.032 0.000 1.277 272 R HN 1.791 nan 8.270 nan 0.000 0.669 273 D N -0.835 119.550 120.400 -0.025 0.000 3.010 273 D HA 0.701 5.342 4.640 0.001 0.000 0.353 273 D C -0.682 175.624 176.300 0.011 0.000 1.415 273 D CA -0.122 53.877 54.000 -0.001 0.000 0.864 273 D CB 0.312 41.118 40.800 0.011 0.000 1.445 273 D HN 1.188 nan 8.370 nan 0.000 0.516 274 A N -0.260 122.575 122.820 0.025 0.000 2.396 274 A HA 0.681 5.002 4.320 0.001 0.000 0.279 274 A C 0.847 178.457 177.584 0.043 0.000 1.165 274 A CA 0.985 53.040 52.037 0.030 0.000 0.824 274 A CB -0.799 18.220 19.000 0.031 0.000 1.100 274 A HN 1.860 nan 8.150 nan 0.000 0.516 275 S N 1.005 116.730 115.700 0.042 0.000 2.601 275 S HA 0.619 5.090 4.470 0.001 0.000 0.271 275 S C 0.807 175.446 174.600 0.065 0.000 1.305 275 S CA -0.120 58.115 58.200 0.057 0.000 1.022 275 S CB 0.687 63.920 63.200 0.055 0.000 0.940 275 S HN 1.950 nan 8.310 nan 0.000 0.525 276 G N 0.790 109.638 108.800 0.079 0.000 4.882 276 G HA2 0.435 4.395 3.960 0.001 0.000 0.210 276 G HA3 0.435 4.395 3.960 0.001 0.000 0.210 276 G C 0.149 175.097 174.900 0.080 0.000 0.811 276 G CA 0.329 45.473 45.100 0.074 0.000 0.832 276 G HN 1.678 nan 8.290 nan 0.000 0.467 277 V N -0.892 119.079 119.914 0.096 0.000 3.552 277 V HA 0.580 4.701 4.120 0.001 0.000 0.296 277 V C 0.321 176.448 176.094 0.056 0.000 1.193 277 V CA 0.737 63.071 62.300 0.056 0.000 1.314 277 V CB 0.479 32.328 31.823 0.043 0.000 1.053 277 V HN 0.203 nan 8.190 nan 0.000 0.507 278 T N 1.481 115.977 114.554 -0.096 0.000 2.838 278 T HA 0.826 5.177 4.350 0.001 0.000 0.292 278 T C -1.144 173.387 174.700 -0.281 0.000 1.113 278 T CA -0.170 61.927 62.100 -0.006 0.000 1.008 278 T CB 1.629 70.486 68.868 -0.019 0.000 1.259 278 T HN 0.633 nan 8.240 nan 0.000 0.520 279 F N 0.083 120.070 119.950 0.061 0.000 2.645 279 F HA 0.645 5.173 4.527 0.001 0.000 0.310 279 F C -0.318 175.502 175.800 0.033 0.000 1.102 279 F CA -0.639 57.374 58.000 0.022 0.000 0.952 279 F CB 2.710 41.781 39.000 0.118 0.000 1.326 279 F HN 0.429 nan 8.300 nan 0.000 0.456 280 T N 0.665 115.260 114.554 0.069 0.000 3.237 280 T HA 0.317 4.667 4.350 0.001 0.000 0.319 280 T C -1.763 172.914 174.700 -0.038 0.000 1.037 280 T CA -0.678 61.478 62.100 0.092 0.000 1.048 280 T CB 0.648 69.535 68.868 0.031 0.000 1.081 280 T HN 0.371 nan 8.240 nan 0.000 0.455 281 W N 1.824 123.204 121.300 0.133 0.000 2.570 281 W HA 0.441 5.102 4.660 0.001 0.000 0.337 281 W C 1.659 178.232 176.519 0.089 0.000 1.067 281 W CA -0.795 56.631 57.345 0.135 0.000 1.229 281 W CB 0.721 30.275 29.460 0.156 0.000 1.355 281 W HN 0.779 nan 8.180 nan 0.000 0.555 282 T N -0.895 113.823 114.554 0.273 0.000 2.668 282 T HA -0.010 4.341 4.350 0.001 0.000 0.262 282 T C -1.467 173.303 174.700 0.115 0.000 1.045 282 T CA 0.807 62.990 62.100 0.138 0.000 1.152 282 T CB -1.493 67.416 68.868 0.069 0.000 0.864 282 T HN 0.083 nan 8.240 nan 0.000 0.419 283 P HA 0.417 nan 4.420 nan 0.000 0.274 283 P C -0.979 176.388 177.300 0.112 0.000 1.504 283 P CA -0.377 62.744 63.100 0.034 0.000 1.011 283 P CB 0.491 32.116 31.700 -0.126 0.000 1.366 284 S N 0.886 116.647 115.700 0.101 0.000 2.520 284 S HA 0.594 5.065 4.470 0.001 0.000 0.324 284 S C -0.201 174.427 174.600 0.047 0.000 1.069 284 S CA -0.611 57.642 58.200 0.089 0.000 1.121 284 S CB 0.383 63.656 63.200 0.122 0.000 0.971 284 S HN 0.105 nan 8.310 nan 0.000 0.463 285 S N 2.255 117.972 115.700 0.028 0.000 2.312 285 S HA 0.636 5.107 4.470 0.001 0.000 0.173 285 S C 1.087 175.691 174.600 0.007 0.000 1.488 285 S CA -0.427 57.784 58.200 0.019 0.000 1.239 285 S CB 0.533 63.745 63.200 0.020 0.000 1.215 285 S HN 1.602 nan 8.310 nan 0.000 0.438 286 G N 1.377 110.178 108.800 0.003 0.000 2.302 286 G HA2 -0.353 3.608 3.960 0.001 0.000 0.263 286 G HA3 -0.353 3.608 3.960 0.001 0.000 0.263 286 G C 0.520 175.405 174.900 -0.026 0.000 0.995 286 G CA 0.441 45.537 45.100 -0.007 0.000 0.622 286 G HN 1.110 nan 8.290 nan 0.000 0.538 287 K N 1.059 121.436 120.400 -0.038 0.000 2.199 287 K HA 0.626 4.947 4.320 0.001 0.000 0.226 287 K C 0.702 177.232 176.600 -0.117 0.000 1.237 287 K CA 0.831 57.064 56.287 -0.089 0.000 1.170 287 K CB -0.625 31.809 32.500 -0.110 0.000 1.418 287 K HN 0.875 nan 8.250 nan 0.000 0.255 288 S N 2.014 117.666 115.700 -0.081 0.000 2.962 288 S HA 0.349 4.820 4.470 0.001 0.000 0.320 288 S C 0.770 175.309 174.600 -0.102 0.000 1.186 288 S CA 0.019 58.182 58.200 -0.061 0.000 1.180 288 S CB -0.564 62.617 63.200 -0.032 0.000 1.491 288 S HN 0.902 nan 8.310 nan 0.000 0.556 289 A N 3.701 126.431 122.820 -0.151 0.000 2.591 289 A HA 0.206 4.527 4.320 0.001 0.000 0.244 289 A C 0.320 177.855 177.584 -0.081 0.000 1.031 289 A CA -0.076 51.842 52.037 -0.198 0.000 0.767 289 A CB -0.055 18.863 19.000 -0.136 0.000 0.942 289 A HN 0.570 nan 8.150 nan 0.000 0.514 290 V N 4.646 124.494 119.914 -0.110 0.000 2.427 290 V HA 0.282 4.403 4.120 0.001 0.000 0.286 290 V C 0.387 176.431 176.094 -0.083 0.000 1.034 290 V CA -0.449 61.809 62.300 -0.071 0.000 0.893 290 V CB 1.215 32.994 31.823 -0.073 0.000 0.982 290 V HN 1.021 nan 8.190 nan 0.000 0.452 291 Q N 1.588 121.360 119.800 -0.048 0.000 2.193 291 Q HA 0.713 5.054 4.340 0.001 0.000 0.246 291 Q C 0.269 176.255 176.000 -0.024 0.000 0.959 291 Q CA -0.325 55.445 55.803 -0.055 0.000 0.904 291 Q CB 2.188 30.944 28.738 0.031 0.000 1.238 291 Q HN 0.934 nan 8.270 nan 0.000 0.469 292 G N 0.503 109.296 108.800 -0.012 0.000 3.140 292 G HA2 0.624 4.585 3.960 0.001 0.000 0.271 292 G HA3 0.624 4.585 3.960 0.001 0.000 0.271 292 G C -2.657 172.257 174.900 0.023 0.000 1.370 292 G CA -1.164 43.936 45.100 -0.000 0.000 1.014 292 G HN 0.362 nan 8.290 nan 0.000 0.541 293 P HA 0.341 nan 4.420 nan 0.000 0.275 293 P C -2.381 174.937 177.300 0.030 0.000 1.227 293 P CA -1.013 62.101 63.100 0.023 0.000 0.781 293 P CB 0.648 32.356 31.700 0.012 0.000 0.906 294 P HA 0.094 nan 4.420 nan 0.000 0.240 294 P C 0.391 177.705 177.300 0.024 0.000 1.594 294 P CA 0.595 63.718 63.100 0.039 0.000 1.184 294 P CB -0.707 31.016 31.700 0.039 0.000 1.915 295 E N 1.023 121.235 120.200 0.020 0.000 2.447 295 E HA 0.429 4.780 4.350 0.001 0.000 0.259 295 E C 0.622 177.228 176.600 0.008 0.000 1.196 295 E CA 0.201 56.607 56.400 0.010 0.000 0.995 295 E CB -0.039 29.664 29.700 0.005 0.000 0.974 295 E HN 0.483 nan 8.360 nan 0.000 0.465 296 R N -0.687 119.815 120.500 0.003 0.000 2.711 296 R HA 0.713 5.054 4.340 0.001 0.000 0.284 296 R C 0.216 176.516 176.300 -0.002 0.000 0.968 296 R CA 0.462 56.562 56.100 0.001 0.000 0.924 296 R CB 0.328 30.628 30.300 0.001 0.000 1.162 296 R HN 1.256 nan 8.270 nan 0.000 0.465 297 D N -0.129 120.269 120.400 -0.003 0.000 2.489 297 D HA 0.800 5.441 4.640 0.001 0.000 0.232 297 D C 0.870 177.168 176.300 -0.003 0.000 1.230 297 D CA 0.232 54.230 54.000 -0.004 0.000 1.101 297 D CB -0.196 40.602 40.800 -0.005 0.000 1.198 297 D HN 1.509 nan 8.370 nan 0.000 0.611 298 L N -0.785 120.436 121.223 -0.002 0.000 2.433 298 L HA 0.442 4.783 4.340 0.001 0.000 0.275 298 L C 2.063 178.934 176.870 0.000 0.000 1.128 298 L CA 0.109 54.949 54.840 0.000 0.000 0.875 298 L CB -1.224 40.836 42.059 0.002 0.000 1.171 298 L HN 1.216 nan 8.230 nan 0.000 0.463 299 C N 1.183 120.484 119.300 0.001 0.000 5.693 299 C HA -0.219 4.241 4.460 0.001 0.000 0.320 299 C C 1.893 176.883 174.990 -0.000 0.000 2.336 299 C CA 1.214 60.232 59.018 0.001 0.000 2.130 299 C CB -1.782 25.960 27.740 0.003 0.000 3.084 299 C HN 2.614 nan 8.230 nan 0.000 0.345 300 G N -3.479 105.320 108.800 -0.002 0.000 4.386 300 G HA2 0.365 4.326 3.960 0.001 0.000 0.219 300 G HA3 0.365 4.326 3.960 0.001 0.000 0.219 300 G C 0.309 175.203 174.900 -0.009 0.000 0.758 300 G CA 0.580 45.678 45.100 -0.004 0.000 0.861 300 G HN 1.618 nan 8.290 nan 0.000 0.642 301 C N 2.235 121.528 119.300 -0.011 0.000 4.060 301 C HA 0.538 4.999 4.460 0.001 0.000 0.570 301 C C 1.410 176.388 174.990 -0.020 0.000 1.106 301 C CA 0.374 59.380 59.018 -0.020 0.000 1.105 301 C CB -2.631 25.098 27.740 -0.019 0.000 1.358 301 C HN 1.362 nan 8.230 nan 0.000 0.644 302 Y N 1.280 121.570 120.300 -0.016 0.000 2.846 302 Y HA 0.383 4.933 4.550 0.001 0.000 0.352 302 Y C 0.877 176.773 175.900 -0.007 0.000 1.298 302 Y CA 1.148 59.244 58.100 -0.007 0.000 1.634 302 Y CB -0.169 38.289 38.460 -0.003 0.000 1.214 302 Y HN 0.888 nan 8.280 nan 0.000 0.529 303 S N 2.475 118.179 115.700 0.007 0.000 2.608 303 S HA 0.781 5.252 4.470 0.001 0.000 0.291 303 S C -0.709 173.924 174.600 0.055 0.000 1.146 303 S CA -0.392 57.822 58.200 0.023 0.000 1.043 303 S CB 1.072 64.286 63.200 0.024 0.000 1.037 303 S HN 1.010 nan 8.310 nan 0.000 0.520 304 V N 3.032 123.008 119.914 0.102 0.000 2.735 304 V HA 0.634 4.755 4.120 0.001 0.000 0.310 304 V C -0.289 175.937 176.094 0.220 0.000 1.061 304 V CA -0.600 61.794 62.300 0.157 0.000 0.913 304 V CB 2.103 34.054 31.823 0.214 0.000 1.005 304 V HN 0.942 nan 8.190 nan 0.000 0.428 305 S N 1.688 117.453 115.700 0.109 0.000 2.715 305 S HA 0.860 5.331 4.470 0.001 0.000 0.307 305 S C -0.503 173.913 174.600 -0.305 0.000 1.119 305 S CA -0.677 57.521 58.200 -0.004 0.000 0.937 305 S CB 1.953 65.153 63.200 0.001 0.000 1.150 305 S HN 0.935 nan 8.310 nan 0.000 0.521 306 S N 0.397 115.860 115.700 -0.395 0.000 2.533 306 S HA 0.691 5.162 4.470 0.001 0.000 0.271 306 S C -1.648 172.929 174.600 -0.039 0.000 1.143 306 S CA -0.697 57.243 58.200 -0.433 0.000 0.891 306 S CB 0.955 63.448 63.200 -1.177 0.000 1.105 306 S HN 0.895 nan 8.310 nan 0.000 0.468 307 V N 2.099 121.955 119.914 -0.097 0.000 2.588 307 V HA 0.763 4.884 4.120 0.001 0.000 0.304 307 V C -1.024 174.839 176.094 -0.386 0.000 1.042 307 V CA -0.897 61.306 62.300 -0.161 0.000 0.877 307 V CB 1.280 33.023 31.823 -0.134 0.000 0.996 307 V HN 0.780 nan 8.190 nan 0.000 0.425 308 L N 7.085 127.943 121.223 -0.608 0.000 2.276 308 L HA 0.736 5.077 4.340 0.001 0.000 0.286 308 L C -2.493 174.150 176.870 -0.377 0.000 1.024 308 L CA -1.636 52.772 54.840 -0.720 0.000 0.826 308 L CB 1.534 42.871 42.059 -1.203 0.000 1.211 308 L HN 0.532 nan 8.230 nan 0.000 0.422 309 P HA 0.437 nan 4.420 nan 0.000 0.281 309 P C 0.496 177.731 177.300 -0.110 0.000 1.249 309 P CA -0.007 62.996 63.100 -0.162 0.000 0.810 309 P CB 1.305 32.928 31.700 -0.128 0.000 1.008 310 G N 0.745 109.501 108.800 -0.074 0.000 2.245 310 G HA2 -0.414 3.547 3.960 0.001 0.000 0.264 310 G HA3 -0.414 3.547 3.960 0.001 0.000 0.264 310 G C 1.392 176.307 174.900 0.025 0.000 0.985 310 G CA 0.356 45.442 45.100 -0.023 0.000 0.625 310 G HN 0.796 nan 8.290 nan 0.000 0.536 311 C N 1.236 120.546 119.300 0.016 0.000 2.402 311 C HA 0.453 4.914 4.460 0.001 0.000 0.301 311 C C 3.063 178.160 174.990 0.179 0.000 1.455 311 C CA 2.878 61.982 59.018 0.143 0.000 1.787 311 C CB -1.293 26.423 27.740 -0.039 0.000 1.726 311 C HN 1.638 nan 8.230 nan 0.000 0.565 312 A N 0.097 122.965 122.820 0.080 0.000 1.986 312 A HA 0.083 4.404 4.320 0.001 0.000 0.220 312 A C 2.269 179.976 177.584 0.205 0.000 1.171 312 A CA 3.011 55.114 52.037 0.109 0.000 0.640 312 A CB -0.818 18.205 19.000 0.039 0.000 0.811 312 A HN 0.927 nan 8.150 nan 0.000 0.451 313 E N 0.137 120.444 120.200 0.178 0.000 2.016 313 E HA -0.074 4.277 4.350 0.001 0.000 0.190 313 E C 0.320 177.047 176.600 0.212 0.000 0.985 313 E CA 1.381 57.877 56.400 0.161 0.000 0.802 313 E CB -2.302 27.463 29.700 0.109 0.000 0.762 313 E HN 0.586 nan 8.360 nan 0.000 0.448 314 P HA -0.176 nan 4.420 nan 0.000 0.216 314 P C 1.496 179.039 177.300 0.404 0.000 1.150 314 P CA 1.331 64.595 63.100 0.272 0.000 0.837 314 P CB -0.299 31.553 31.700 0.253 0.000 0.786 315 W N 1.002 122.596 121.300 0.489 0.000 2.335 315 W HA -0.164 4.497 4.660 0.001 0.000 0.311 315 W C 1.257 177.884 176.519 0.178 0.000 1.213 315 W CA 1.549 59.103 57.345 0.348 0.000 1.274 315 W CB -0.802 28.675 29.460 0.029 0.000 1.148 315 W HN -0.025 nan 8.180 nan 0.000 0.498 316 N N -0.186 118.619 118.700 0.176 0.000 2.416 316 N HA -0.115 4.625 4.740 0.001 0.000 0.177 316 N C 1.855 177.356 175.510 -0.015 0.000 1.036 316 N CA 1.674 54.756 53.050 0.053 0.000 0.901 316 N CB -1.176 37.405 38.487 0.155 0.000 0.976 316 N HN 0.530 nan 8.380 nan 0.000 0.444 317 H N 0.132 119.218 119.070 0.026 0.000 2.352 317 H HA 0.093 4.650 4.556 0.001 0.000 0.299 317 H C 1.921 177.219 175.328 -0.051 0.000 1.097 317 H CA 2.153 58.202 56.048 0.002 0.000 1.311 317 H CB -0.436 29.340 29.762 0.023 0.000 1.377 317 H HN 0.361 nan 8.280 nan 0.000 0.504 318 G N -2.429 106.313 108.800 -0.097 0.000 2.227 318 G HA2 0.294 4.255 3.960 0.001 0.000 0.168 318 G HA3 0.294 4.255 3.960 0.001 0.000 0.168 318 G C 0.788 175.611 174.900 -0.130 0.000 1.006 318 G CA 0.869 45.882 45.100 -0.145 0.000 0.684 318 G HN 1.286 nan 8.290 nan 0.000 0.489 319 K N 0.448 120.787 120.400 -0.103 0.000 2.344 319 K HA 0.639 4.960 4.320 0.001 0.000 0.260 319 K C 0.769 177.274 176.600 -0.157 0.000 0.988 319 K CA 1.070 57.256 56.287 -0.169 0.000 0.909 319 K CB -0.033 32.295 32.500 -0.287 0.000 0.968 319 K HN 1.749 nan 8.250 nan 0.000 0.505 320 T N 0.031 114.471 114.554 -0.189 0.000 2.864 320 T HA 0.613 4.964 4.350 0.001 0.000 0.310 320 T C -0.680 174.002 174.700 -0.030 0.000 1.040 320 T CA -0.737 61.350 62.100 -0.022 0.000 0.977 320 T CB -0.461 68.406 68.868 -0.002 0.000 0.976 320 T HN 0.312 nan 8.240 nan 0.000 0.459 321 F N 2.480 122.524 119.950 0.156 0.000 2.443 321 F HA 0.517 5.045 4.527 0.001 0.000 0.353 321 F C 1.324 177.228 175.800 0.173 0.000 1.101 321 F CA -0.430 57.711 58.000 0.235 0.000 1.226 321 F CB 0.899 40.129 39.000 0.382 0.000 1.140 321 F HN 0.505 nan 8.300 nan 0.000 0.557 322 T N 2.008 116.732 114.554 0.283 0.000 2.908 322 T HA 0.573 4.924 4.350 0.001 0.000 0.290 322 T C -1.348 173.329 174.700 -0.039 0.000 1.034 322 T CA -0.628 61.537 62.100 0.108 0.000 1.010 322 T CB 1.864 70.765 68.868 0.055 0.000 1.068 322 T HN 0.811 nan 8.240 nan 0.000 0.481 323 c N 3.038 121.529 118.600 -0.182 0.000 2.811 323 c HA 0.797 5.368 4.570 0.001 0.000 0.352 323 c C -0.648 173.295 174.090 -0.246 0.000 1.098 323 c CA -0.414 55.657 56.329 -0.430 0.000 1.295 323 c CB 0.142 42.188 42.510 -0.773 0.000 1.758 323 c HN 1.073 nan 8.230 nan 0.000 0.488 324 T N 3.045 117.460 114.554 -0.232 0.000 2.841 324 T HA 0.797 5.148 4.350 0.001 0.000 0.285 324 T C -0.303 174.242 174.700 -0.259 0.000 0.991 324 T CA -0.106 61.887 62.100 -0.179 0.000 0.966 324 T CB 1.491 70.286 68.868 -0.123 0.000 0.962 324 T HN 1.572 nan 8.240 nan 0.000 0.438 325 A N 2.639 125.274 122.820 -0.307 0.000 2.312 325 A HA 0.910 5.231 4.320 0.001 0.000 0.328 325 A C 0.264 177.658 177.584 -0.316 0.000 1.158 325 A CA -0.849 50.881 52.037 -0.512 0.000 0.821 325 A CB 0.832 19.508 19.000 -0.540 0.000 1.170 325 A HN 1.660 nan 8.150 nan 0.000 0.490 326 A N 1.751 124.379 122.820 -0.320 0.000 2.586 326 A HA 0.610 4.931 4.320 0.001 0.000 0.320 326 A C -0.550 176.923 177.584 -0.184 0.000 1.281 326 A CA -0.513 51.366 52.037 -0.264 0.000 0.775 326 A CB -0.267 18.620 19.000 -0.189 0.000 1.122 326 A HN 1.266 nan 8.150 nan 0.000 0.470 327 Y N 1.400 121.629 120.300 -0.118 0.000 2.545 327 Y HA 0.797 5.348 4.550 0.001 0.000 0.324 327 Y C -1.489 174.385 175.900 -0.044 0.000 1.220 327 Y CA -2.553 55.502 58.100 -0.074 0.000 1.290 327 Y CB 0.292 38.712 38.460 -0.065 0.000 1.355 327 Y HN 0.290 nan 8.280 nan 0.000 0.516 328 P HA -0.008 nan 4.420 nan 0.000 0.221 328 P C 0.916 178.318 177.300 0.171 0.000 1.155 328 P CA 1.778 64.943 63.100 0.108 0.000 0.812 328 P CB -0.216 31.541 31.700 0.095 0.000 0.801 329 E N 0.397 120.853 120.200 0.425 0.000 2.527 329 E HA 0.215 4.566 4.350 0.001 0.000 0.204 329 E C 1.109 177.928 176.600 0.365 0.000 1.132 329 E CA 1.034 57.641 56.400 0.345 0.000 0.905 329 E CB -1.182 28.655 29.700 0.228 0.000 0.875 329 E HN 0.669 nan 8.360 nan 0.000 0.548 330 S N -2.494 113.276 115.700 0.117 0.000 2.643 330 S HA 0.730 5.201 4.470 0.001 0.000 0.270 330 S C 0.854 175.352 174.600 -0.171 0.000 1.166 330 S CA 0.112 58.281 58.200 -0.052 0.000 0.815 330 S CB 0.636 63.767 63.200 -0.115 0.000 1.139 330 S HN 0.685 nan 8.310 nan 0.000 0.472 331 K N 0.062 120.387 120.400 -0.124 0.000 2.374 331 K HA 0.605 4.926 4.320 0.001 0.000 0.202 331 K C 0.366 176.887 176.600 -0.132 0.000 1.040 331 K CA 1.216 57.436 56.287 -0.113 0.000 1.085 331 K CB -0.139 32.325 32.500 -0.061 0.000 0.873 331 K HN 1.189 nan 8.250 nan 0.000 0.539 332 T N 0.512 114.965 114.554 -0.168 0.000 2.848 332 T HA 0.557 4.908 4.350 0.001 0.000 0.285 332 T C -3.185 171.385 174.700 -0.217 0.000 0.995 332 T CA -2.064 59.948 62.100 -0.147 0.000 0.970 332 T CB 1.938 70.759 68.868 -0.077 0.000 0.976 332 T HN -0.018 nan 8.240 nan 0.000 0.441 333 P HA 0.293 nan 4.420 nan 0.000 0.276 333 P C -0.179 177.052 177.300 -0.114 0.000 1.264 333 P CA -0.505 62.480 63.100 -0.191 0.000 0.769 333 P CB 0.352 31.961 31.700 -0.152 0.000 0.840 334 L N 2.782 123.960 121.223 -0.075 0.000 2.452 334 L HA 0.336 4.677 4.340 0.001 0.000 0.267 334 L C 0.663 177.500 176.870 -0.055 0.000 1.188 334 L CA 0.440 55.272 54.840 -0.013 0.000 0.821 334 L CB 0.202 42.303 42.059 0.069 0.000 1.102 334 L HN 0.336 nan 8.230 nan 0.000 0.470 335 T N 0.792 115.322 114.554 -0.040 0.000 2.909 335 T HA 0.720 5.071 4.350 0.001 0.000 0.299 335 T C -0.796 173.880 174.700 -0.039 0.000 1.073 335 T CA -0.568 61.499 62.100 -0.055 0.000 0.999 335 T CB 2.171 71.010 68.868 -0.047 0.000 1.098 335 T HN 0.744 nan 8.240 nan 0.000 0.477 336 A N 1.551 124.340 122.820 -0.051 0.000 2.498 336 A HA 0.909 5.230 4.320 0.001 0.000 0.298 336 A C -0.731 176.852 177.584 -0.002 0.000 1.075 336 A CA -0.777 51.243 52.037 -0.029 0.000 0.714 336 A CB 1.745 20.719 19.000 -0.043 0.000 1.299 336 A HN 0.691 nan 8.150 nan 0.000 0.407 337 T N 0.550 115.123 114.554 0.031 0.000 2.991 337 T HA 0.694 5.044 4.350 0.001 0.000 0.303 337 T C -0.568 174.199 174.700 0.113 0.000 1.015 337 T CA 0.136 62.283 62.100 0.078 0.000 1.007 337 T CB 0.979 69.881 68.868 0.058 0.000 1.034 337 T HN 1.827 nan 8.240 nan 0.000 0.446 338 L N 0.167 121.510 121.223 0.200 0.000 2.376 338 L HA 1.124 5.465 4.340 0.001 0.000 0.258 338 L C -0.049 176.993 176.870 0.287 0.000 1.013 338 L CA -0.786 54.197 54.840 0.238 0.000 0.822 338 L CB 0.767 43.003 42.059 0.296 0.000 1.388 338 L HN 1.236 nan 8.230 nan 0.000 0.413 339 S N 0.364 116.143 115.700 0.132 0.000 2.547 339 S HA 0.668 5.138 4.470 0.001 0.000 0.270 339 S C -0.279 174.073 174.600 -0.414 0.000 1.150 339 S CA -0.247 57.881 58.200 -0.121 0.000 0.850 339 S CB 0.887 64.052 63.200 -0.058 0.000 1.118 339 S HN 1.271 nan 8.310 nan 0.000 0.461 340 K N 1.245 121.106 120.400 -0.897 0.000 2.550 340 K HA 0.394 4.715 4.320 0.001 0.000 0.280 340 K C 0.796 177.271 176.600 -0.210 0.000 0.987 340 K CA 0.724 56.589 56.287 -0.703 0.000 1.048 340 K CB -0.089 31.991 32.500 -0.700 0.000 0.879 340 K HN 0.962 nan 8.250 nan 0.000 0.491 341 S N 2.013 117.694 115.700 -0.032 0.000 2.580 341 S HA 0.323 4.794 4.470 0.001 0.000 0.266 341 S C 0.591 175.209 174.600 0.030 0.000 1.354 341 S CA 0.033 58.258 58.200 0.042 0.000 1.008 341 S CB 0.552 63.825 63.200 0.121 0.000 0.898 341 S HN 0.768 nan 8.310 nan 0.000 0.555 342 G N -0.308 108.528 108.800 0.059 0.000 2.887 342 G HA2 0.477 4.437 3.960 0.001 0.000 0.277 342 G HA3 0.477 4.437 3.960 0.001 0.000 0.277 342 G C 0.036 175.008 174.900 0.120 0.000 1.346 342 G CA -0.377 44.760 45.100 0.062 0.000 1.058 342 G HN 0.853 nan 8.290 nan 0.000 0.535 343 N N 0.043 118.816 118.700 0.123 0.000 2.716 343 N HA -0.163 4.578 4.740 0.001 0.000 0.250 343 N C 0.615 176.331 175.510 0.342 0.000 1.033 343 N CA 1.137 54.314 53.050 0.211 0.000 0.727 343 N CB -1.260 37.365 38.487 0.230 0.000 0.950 343 N HN 1.017 nan 8.380 nan 0.000 0.541 344 T N -1.825 112.863 114.554 0.224 0.000 2.930 344 T HA 0.405 4.756 4.350 0.001 0.000 0.306 344 T C 0.099 174.981 174.700 0.304 0.000 1.045 344 T CA -0.049 62.223 62.100 0.286 0.000 1.134 344 T CB 0.506 69.461 68.868 0.144 0.000 0.961 344 T HN 0.131 nan 8.240 nan 0.000 0.545 345 F N 0.962 121.035 119.950 0.205 0.000 2.499 345 F HA 0.580 5.108 4.527 0.001 0.000 0.333 345 F C 1.009 176.949 175.800 0.234 0.000 1.138 345 F CA -1.038 57.065 58.000 0.171 0.000 0.945 345 F CB 1.100 40.172 39.000 0.120 0.000 1.181 345 F HN 0.969 nan 8.300 nan 0.000 0.435 346 R N 3.310 123.961 120.500 0.252 0.000 2.623 346 R HA 0.442 4.783 4.340 0.001 0.000 0.271 346 R C -2.814 173.597 176.300 0.186 0.000 1.043 346 R CA -1.256 54.973 56.100 0.216 0.000 1.083 346 R CB -1.203 29.159 30.300 0.103 0.000 0.974 346 R HN 0.373 nan 8.270 nan 0.000 0.436 347 P HA 0.252 nan 4.420 nan 0.000 0.274 347 P C -0.927 176.389 177.300 0.027 0.000 1.237 347 P CA -0.354 62.790 63.100 0.074 0.000 0.793 347 P CB 0.879 32.438 31.700 -0.234 0.000 0.977 348 E N 1.403 121.617 120.200 0.024 0.000 2.186 348 E HA 0.330 4.681 4.350 0.001 0.000 0.255 348 E C -1.331 175.086 176.600 -0.304 0.000 0.881 348 E CA -0.655 55.680 56.400 -0.108 0.000 0.752 348 E CB 0.235 29.913 29.700 -0.037 0.000 1.176 348 E HN 0.014 nan 8.360 nan 0.000 0.421 349 V N 4.969 124.673 119.914 -0.349 0.000 2.686 349 V HA 0.430 4.551 4.120 0.001 0.000 0.295 349 V C -0.087 175.654 176.094 -0.588 0.000 1.057 349 V CA -0.493 61.588 62.300 -0.365 0.000 1.012 349 V CB 1.183 32.881 31.823 -0.208 0.000 1.006 349 V HN 0.660 nan 8.190 nan 0.000 0.477 350 H N 3.206 122.275 119.070 -0.002 0.000 2.806 350 H HA 0.526 5.083 4.556 0.001 0.000 0.367 350 H C -1.328 174.006 175.328 0.010 0.000 1.136 350 H CA -0.920 55.135 56.048 0.011 0.000 1.178 350 H CB 2.201 31.975 29.762 0.021 0.000 1.718 350 H HN 0.414 nan 8.280 nan 0.000 0.540 351 L N 3.819 125.142 121.223 0.167 0.000 2.356 351 L HA 0.304 4.645 4.340 0.001 0.000 0.264 351 L C -0.740 176.208 176.870 0.130 0.000 1.029 351 L CA -0.194 54.723 54.840 0.128 0.000 0.897 351 L CB 0.205 42.335 42.059 0.119 0.000 1.256 351 L HN 0.399 nan 8.230 nan 0.000 0.444 352 L N 5.910 127.198 121.223 0.109 0.000 2.313 352 L HA 0.396 4.737 4.340 0.001 0.000 0.282 352 L C -1.895 174.976 176.870 0.001 0.000 1.092 352 L CA -1.849 53.023 54.840 0.054 0.000 0.831 352 L CB 0.270 42.348 42.059 0.032 0.000 1.159 352 L HN 0.343 nan 8.230 nan 0.000 0.442 353 P HA 0.070 nan 4.420 nan 0.000 0.268 353 P C -2.404 174.731 177.300 -0.275 0.000 1.208 353 P CA -0.710 62.303 63.100 -0.145 0.000 0.777 353 P CB -0.115 31.587 31.700 0.004 0.000 0.875 354 P HA 0.128 nan 4.420 nan 0.000 0.268 354 P C -2.293 174.858 177.300 -0.249 0.000 1.204 354 P CA -0.779 62.049 63.100 -0.453 0.000 0.768 354 P CB -0.860 30.408 31.700 -0.721 0.000 0.842 355 P HA -0.019 nan 4.420 nan 0.000 0.261 355 P C 0.691 177.941 177.300 -0.085 0.000 1.183 355 P CA 0.664 63.705 63.100 -0.099 0.000 0.761 355 P CB 0.153 31.805 31.700 -0.081 0.000 0.785 356 S N 2.498 118.167 115.700 -0.051 0.000 2.389 356 S HA -0.288 4.183 4.470 0.001 0.000 0.231 356 S C 2.130 176.717 174.600 -0.022 0.000 1.052 356 S CA 2.061 60.246 58.200 -0.024 0.000 1.053 356 S CB -0.767 62.430 63.200 -0.005 0.000 0.886 356 S HN 0.741 nan 8.310 nan 0.000 0.456 357 E N 0.730 120.914 120.200 -0.027 0.000 2.347 357 E HA -0.006 4.345 4.350 0.001 0.000 0.196 357 E C 1.832 178.414 176.600 -0.029 0.000 1.008 357 E CA 1.463 57.850 56.400 -0.022 0.000 0.852 357 E CB -1.289 28.399 29.700 -0.020 0.000 0.783 357 E HN 0.871 nan 8.360 nan 0.000 0.505 358 E N -0.395 119.776 120.200 -0.049 0.000 2.060 358 E HA 0.317 4.668 4.350 0.001 0.000 0.189 358 E C 2.451 179.018 176.600 -0.056 0.000 0.974 358 E CA 1.252 57.616 56.400 -0.060 0.000 0.808 358 E CB -1.188 28.455 29.700 -0.094 0.000 0.768 358 E HN 1.128 nan 8.360 nan 0.000 0.453 359 L N 0.186 121.370 121.223 -0.065 0.000 2.549 359 L HA 0.608 4.949 4.340 0.001 0.000 0.230 359 L C 2.682 179.562 176.870 0.016 0.000 1.162 359 L CA 2.171 56.994 54.840 -0.028 0.000 0.834 359 L CB -1.475 40.576 42.059 -0.014 0.000 0.947 359 L HN 0.676 nan 8.230 nan 0.000 0.452 360 A N -1.252 121.571 122.820 0.006 0.000 2.115 360 A HA 0.498 4.819 4.320 0.001 0.000 0.211 360 A C 2.003 179.594 177.584 0.012 0.000 1.169 360 A CA 1.056 53.102 52.037 0.016 0.000 0.787 360 A CB -0.365 18.642 19.000 0.012 0.000 0.858 360 A HN 1.437 nan 8.150 nan 0.000 0.474 361 L N -0.585 120.639 121.223 0.002 0.000 2.672 361 L HA 0.479 4.820 4.340 0.001 0.000 0.236 361 L C 1.079 177.953 176.870 0.007 0.000 1.186 361 L CA 0.952 55.793 54.840 0.002 0.000 0.977 361 L CB -2.817 39.238 42.059 -0.006 0.000 1.203 361 L HN 0.984 nan 8.230 nan 0.000 0.448 362 N N -0.799 117.911 118.700 0.016 0.000 2.913 362 N HA 0.242 4.983 4.740 0.001 0.000 0.301 362 N C 0.681 176.204 175.510 0.021 0.000 1.061 362 N CA 2.078 55.144 53.050 0.027 0.000 0.827 362 N CB -1.361 37.146 38.487 0.033 0.000 0.971 362 N HN 1.924 nan 8.380 nan 0.000 0.606 363 E N -0.246 119.962 120.200 0.014 0.000 3.478 363 E HA 0.660 5.011 4.350 0.001 0.000 0.254 363 E C -0.089 176.513 176.600 0.003 0.000 1.214 363 E CA 0.512 56.917 56.400 0.009 0.000 1.629 363 E CB 0.415 30.116 29.700 0.001 0.000 2.440 363 E HN 0.861 nan 8.360 nan 0.000 0.819 364 L N 2.478 123.690 121.223 -0.017 0.000 2.345 364 L HA 0.634 4.975 4.340 0.001 0.000 0.274 364 L C -0.169 176.658 176.870 -0.072 0.000 0.999 364 L CA -1.166 53.652 54.840 -0.036 0.000 0.849 364 L CB 1.703 43.740 42.059 -0.036 0.000 1.220 364 L HN 0.570 nan 8.230 nan 0.000 0.422 365 V N -0.015 119.834 119.914 -0.108 0.000 2.863 365 V HA 0.679 4.799 4.120 0.001 0.000 0.307 365 V C 0.177 176.129 176.094 -0.238 0.000 1.061 365 V CA -0.328 61.859 62.300 -0.188 0.000 1.024 365 V CB 1.565 33.223 31.823 -0.275 0.000 1.049 365 V HN 0.650 nan 8.190 nan 0.000 0.471 366 T N 4.232 118.631 114.554 -0.258 0.000 2.807 366 T HA 0.663 5.014 4.350 0.001 0.000 0.279 366 T C -0.449 174.083 174.700 -0.280 0.000 0.993 366 T CA -0.350 61.607 62.100 -0.239 0.000 0.970 366 T CB 1.208 69.994 68.868 -0.136 0.000 0.950 366 T HN 0.638 nan 8.240 nan 0.000 0.441 367 L N 2.903 123.960 121.223 -0.277 0.000 2.307 367 L HA 0.584 4.925 4.340 0.001 0.000 0.284 367 L C 0.081 176.992 176.870 0.068 0.000 1.023 367 L CA -0.786 53.966 54.840 -0.147 0.000 0.810 367 L CB 1.666 43.650 42.059 -0.126 0.000 1.231 367 L HN 0.622 nan 8.230 nan 0.000 0.423 368 T N 0.968 115.627 114.554 0.175 0.000 2.807 368 T HA 0.303 4.654 4.350 0.001 0.000 0.279 368 T C -0.751 174.129 174.700 0.299 0.000 0.993 368 T CA -0.385 61.861 62.100 0.242 0.000 0.970 368 T CB 1.754 70.690 68.868 0.112 0.000 0.950 368 T HN 0.581 nan 8.240 nan 0.000 0.441 369 c N 4.329 123.136 118.600 0.345 0.000 2.382 369 c HA 0.836 5.406 4.570 0.001 0.000 0.327 369 c C -0.905 173.265 174.090 0.134 0.000 1.250 369 c CA -0.743 55.682 56.329 0.160 0.000 1.707 369 c CB -0.065 42.439 42.510 -0.009 0.000 2.272 369 c HN 0.828 nan 8.230 nan 0.000 0.506 370 L N 5.875 127.155 121.223 0.096 0.000 2.372 370 L HA 0.715 5.056 4.340 0.001 0.000 0.273 370 L C -0.098 176.812 176.870 0.067 0.000 0.989 370 L CA -0.169 54.739 54.840 0.113 0.000 0.841 370 L CB 1.162 43.324 42.059 0.172 0.000 1.225 370 L HN 0.831 nan 8.230 nan 0.000 0.414 371 A N 6.010 128.899 122.820 0.115 0.000 2.280 371 A HA 0.726 5.047 4.320 0.001 0.000 0.320 371 A C -0.263 177.572 177.584 0.419 0.000 1.366 371 A CA -0.581 51.555 52.037 0.166 0.000 0.938 371 A CB 0.285 19.311 19.000 0.044 0.000 1.157 371 A HN 0.691 nan 8.150 nan 0.000 0.536 372 R N 2.251 122.907 120.500 0.260 0.000 2.637 372 R HA 0.528 4.869 4.340 0.001 0.000 0.291 372 R C 0.425 176.742 176.300 0.029 0.000 0.963 372 R CA 0.373 56.537 56.100 0.107 0.000 0.901 372 R CB 1.482 31.839 30.300 0.094 0.000 1.160 372 R HN 1.616 nan 8.270 nan 0.000 0.457 373 G N 4.277 112.944 108.800 -0.222 0.000 2.370 373 G HA2 -0.270 3.691 3.960 0.001 0.000 0.293 373 G HA3 -0.270 3.691 3.960 0.001 0.000 0.293 373 G C -0.599 174.261 174.900 -0.066 0.000 0.992 373 G CA 0.747 45.719 45.100 -0.213 0.000 1.247 373 G HN 0.510 nan 8.290 nan 0.000 0.505 374 F N -0.667 119.280 119.950 -0.005 0.000 2.561 374 F HA 0.871 5.399 4.527 0.001 0.000 0.321 374 F C 1.091 177.023 175.800 0.219 0.000 1.065 374 F CA -0.899 57.111 58.000 0.017 0.000 0.934 374 F CB 0.910 39.666 39.000 -0.406 0.000 1.215 374 F HN 0.175 nan 8.300 nan 0.000 0.471 375 S N 1.085 117.209 115.700 0.707 0.000 2.504 375 S HA -0.107 4.364 4.470 0.001 0.000 0.276 375 S C -1.869 173.100 174.600 0.616 0.000 1.065 375 S CA 1.568 60.173 58.200 0.674 0.000 1.500 375 S CB -0.942 62.656 63.200 0.663 0.000 1.295 375 S HN 0.704 nan 8.310 nan 0.000 0.432 376 P HA 0.487 nan 4.420 nan 0.000 0.288 376 P C 0.381 177.947 177.300 0.444 0.000 1.297 376 P CA -0.059 63.324 63.100 0.471 0.000 0.864 376 P CB 0.700 32.558 31.700 0.264 0.000 1.237 377 K N -0.317 120.001 120.400 -0.136 0.000 2.063 377 K HA -0.130 4.191 4.320 0.001 0.000 0.208 377 K C 0.334 176.976 176.600 0.070 0.000 1.048 377 K CA 1.903 57.925 56.287 -0.442 0.000 0.928 377 K CB -2.024 30.023 32.500 -0.755 0.000 0.713 377 K HN 0.672 nan 8.250 nan 0.000 0.442 378 D N 0.372 120.813 120.400 0.070 0.000 2.662 378 D HA 0.278 4.919 4.640 0.001 0.000 0.233 378 D C -0.029 176.316 176.300 0.075 0.000 1.129 378 D CA 1.168 55.206 54.000 0.064 0.000 0.851 378 D CB 0.419 41.247 40.800 0.047 0.000 1.152 378 D HN 0.541 nan 8.370 nan 0.000 0.507 379 V N -0.127 119.774 119.914 -0.023 0.000 3.000 379 V HA 0.494 4.615 4.120 0.001 0.000 0.300 379 V C -0.901 175.118 176.094 -0.124 0.000 1.251 379 V CA -1.173 61.037 62.300 -0.150 0.000 0.972 379 V CB 1.555 33.124 31.823 -0.423 0.000 1.065 379 V HN 0.338 nan 8.190 nan 0.000 0.431 380 L N 3.150 124.263 121.223 -0.183 0.000 2.329 380 L HA 0.853 5.194 4.340 0.001 0.000 0.279 380 L C -0.803 176.000 176.870 -0.112 0.000 1.014 380 L CA -0.931 53.852 54.840 -0.096 0.000 0.814 380 L CB 2.016 44.048 42.059 -0.044 0.000 1.257 380 L HN 0.558 nan 8.230 nan 0.000 0.424 381 V N 3.633 123.532 119.914 -0.025 0.000 2.483 381 V HA 0.593 4.714 4.120 0.001 0.000 0.297 381 V C -0.207 175.856 176.094 -0.052 0.000 1.027 381 V CA -0.708 61.541 62.300 -0.084 0.000 0.855 381 V CB 1.862 33.639 31.823 -0.076 0.000 0.995 381 V HN 0.681 nan 8.190 nan 0.000 0.424 382 R N 2.401 122.834 120.500 -0.111 0.000 2.854 382 R HA 0.563 4.904 4.340 0.001 0.000 0.271 382 R C -1.804 174.363 176.300 -0.221 0.000 0.994 382 R CA -0.632 55.461 56.100 -0.011 0.000 0.945 382 R CB 2.627 33.011 30.300 0.140 0.000 1.194 382 R HN 0.647 nan 8.270 nan 0.000 0.476 383 W N 1.399 122.671 121.300 -0.047 0.000 2.761 383 W HA 0.566 5.227 4.660 0.001 0.000 0.340 383 W C -0.445 176.148 176.519 0.124 0.000 1.072 383 W CA -0.430 56.929 57.345 0.024 0.000 1.215 383 W CB 1.312 30.785 29.460 0.021 0.000 1.420 383 W HN 0.128 nan 8.180 nan 0.000 0.519 384 L N 2.520 123.953 121.223 0.350 0.000 2.341 384 L HA 0.395 4.736 4.340 0.001 0.000 0.278 384 L C -0.432 176.558 176.870 0.200 0.000 1.005 384 L CA -1.167 53.803 54.840 0.217 0.000 0.818 384 L CB 1.987 44.107 42.059 0.102 0.000 1.259 384 L HN 0.286 nan 8.230 nan 0.000 0.418 385 Q N 2.220 122.061 119.800 0.068 0.000 2.462 385 Q HA 0.539 4.880 4.340 0.001 0.000 0.247 385 Q C 0.408 176.312 176.000 -0.159 0.000 1.044 385 Q CA 0.406 56.116 55.803 -0.154 0.000 0.803 385 Q CB 1.256 29.959 28.738 -0.059 0.000 1.190 385 Q HN 0.809 nan 8.270 nan 0.000 0.507 386 G N 2.717 111.390 108.800 -0.212 0.000 3.879 386 G HA2 -0.326 3.635 3.960 0.001 0.000 0.318 386 G HA3 -0.326 3.635 3.960 0.001 0.000 0.318 386 G C 0.607 175.473 174.900 -0.057 0.000 1.344 386 G CA 0.436 45.459 45.100 -0.127 0.000 1.024 386 G HN 0.763 nan 8.290 nan 0.000 0.681 387 S N 0.797 116.473 115.700 -0.040 0.000 2.893 387 S HA 0.605 5.076 4.470 0.001 0.000 0.258 387 S C 0.579 175.174 174.600 -0.009 0.000 1.034 387 S CA 1.380 59.568 58.200 -0.020 0.000 1.167 387 S CB 1.055 64.241 63.200 -0.023 0.000 1.137 387 S HN 1.514 nan 8.310 nan 0.000 0.650 388 Q N 1.521 121.320 119.800 -0.002 0.000 2.307 388 Q HA 0.586 4.927 4.340 0.001 0.000 0.262 388 Q C -0.438 175.596 176.000 0.056 0.000 0.961 388 Q CA -0.736 55.077 55.803 0.016 0.000 0.882 388 Q CB 0.374 29.117 28.738 0.009 0.000 1.264 388 Q HN 0.563 nan 8.270 nan 0.000 0.446 389 E N 1.830 122.070 120.200 0.066 0.000 2.373 389 E HA 0.417 4.768 4.350 0.001 0.000 0.267 389 E C -0.675 176.012 176.600 0.145 0.000 1.032 389 E CA -0.214 56.260 56.400 0.123 0.000 0.889 389 E CB 0.525 30.281 29.700 0.093 0.000 0.984 389 E HN 0.672 nan 8.360 nan 0.000 0.425 390 L N 3.911 125.278 121.223 0.239 0.000 2.400 390 L HA 0.479 4.819 4.340 0.001 0.000 0.264 390 L C -2.036 174.905 176.870 0.118 0.000 1.061 390 L CA -2.513 52.436 54.840 0.182 0.000 0.799 390 L CB 0.578 42.783 42.059 0.244 0.000 1.240 390 L HN 0.492 nan 8.230 nan 0.000 0.461 391 P HA 0.134 nan 4.420 nan 0.000 0.271 391 P C 0.544 177.645 177.300 -0.331 0.000 1.220 391 P CA -0.028 63.011 63.100 -0.101 0.000 0.768 391 P CB 0.883 32.523 31.700 -0.100 0.000 0.848 392 R N 3.155 123.484 120.500 -0.285 0.000 2.174 392 R HA -0.244 4.097 4.340 0.001 0.000 0.253 392 R C 2.029 177.913 176.300 -0.693 0.000 1.165 392 R CA 2.697 58.486 56.100 -0.518 0.000 0.984 392 R CB -2.187 28.043 30.300 -0.116 0.000 0.873 392 R HN 0.650 nan 8.270 nan 0.000 0.456 393 E N -0.120 119.849 120.200 -0.385 0.000 2.338 393 E HA 0.002 4.353 4.350 0.001 0.000 0.197 393 E C 2.308 178.725 176.600 -0.304 0.000 1.007 393 E CA 1.750 57.981 56.400 -0.283 0.000 0.849 393 E CB -0.864 28.737 29.700 -0.165 0.000 0.774 393 E HN 0.887 nan 8.360 nan 0.000 0.506 394 K N -0.244 119.920 120.400 -0.392 0.000 2.361 394 K HA 0.303 4.624 4.320 0.001 0.000 0.196 394 K C 0.906 177.372 176.600 -0.222 0.000 1.039 394 K CA 0.904 57.041 56.287 -0.249 0.000 1.001 394 K CB -0.443 31.974 32.500 -0.139 0.000 0.795 394 K HN 0.771 nan 8.250 nan 0.000 0.495 395 Y N -2.878 117.349 120.300 -0.122 0.000 2.686 395 Y HA 0.746 5.297 4.550 0.001 0.000 0.330 395 Y C -0.582 175.230 175.900 -0.146 0.000 1.082 395 Y CA -3.277 54.705 58.100 -0.197 0.000 1.158 395 Y CB 0.796 39.062 38.460 -0.323 0.000 1.333 395 Y HN -0.123 nan 8.280 nan 0.000 0.519 396 L N 1.237 122.530 121.223 0.117 0.000 2.376 396 L HA 0.732 5.072 4.340 0.001 0.000 0.275 396 L C -1.201 175.605 176.870 -0.107 0.000 0.987 396 L CA -0.243 54.534 54.840 -0.105 0.000 0.828 396 L CB 1.818 43.665 42.059 -0.353 0.000 1.249 396 L HN 0.853 nan 8.230 nan 0.000 0.409 397 T N 4.722 119.236 114.554 -0.066 0.000 2.812 397 T HA 0.423 4.774 4.350 0.001 0.000 0.282 397 T C -0.358 174.335 174.700 -0.011 0.000 0.990 397 T CA -0.346 61.795 62.100 0.069 0.000 0.960 397 T CB 0.781 69.771 68.868 0.203 0.000 0.948 397 T HN 0.451 nan 8.240 nan 0.000 0.438 398 W N 1.435 122.799 121.300 0.105 0.000 1.966 398 W HA 0.596 5.257 4.660 0.001 0.000 0.367 398 W C 0.786 177.352 176.519 0.079 0.000 1.451 398 W CA -0.910 56.485 57.345 0.082 0.000 1.538 398 W CB 0.481 29.987 29.460 0.075 0.000 1.251 398 W HN 0.622 nan 8.180 nan 0.000 0.671 399 A N 0.665 123.684 122.820 0.332 0.000 2.279 399 A HA 0.339 4.660 4.320 0.001 0.000 0.303 399 A C -0.198 177.502 177.584 0.194 0.000 1.108 399 A CA -0.394 51.763 52.037 0.199 0.000 0.830 399 A CB 0.787 19.868 19.000 0.136 0.000 1.106 399 A HN 0.386 nan 8.150 nan 0.000 0.493 400 S N 0.677 116.463 115.700 0.145 0.000 2.498 400 S HA 0.299 4.769 4.470 0.001 0.000 0.281 400 S C -0.036 174.624 174.600 0.100 0.000 1.265 400 S CA -0.243 58.048 58.200 0.152 0.000 1.071 400 S CB -0.321 62.939 63.200 0.100 0.000 0.894 400 S HN 0.535 nan 8.310 nan 0.000 0.491 401 R N 3.121 123.715 120.500 0.157 0.000 2.637 401 R HA 0.283 4.624 4.340 0.001 0.000 0.291 401 R C -0.125 176.340 176.300 0.275 0.000 0.963 401 R CA -0.642 55.562 56.100 0.174 0.000 0.901 401 R CB 1.411 31.765 30.300 0.090 0.000 1.160 401 R HN 0.719 nan 8.270 nan 0.000 0.457 402 Q N 2.069 122.066 119.800 0.327 0.000 2.352 402 Q HA 0.055 4.396 4.340 0.001 0.000 0.260 402 Q C -0.522 175.425 176.000 -0.089 0.000 0.976 402 Q CA 0.186 56.005 55.803 0.027 0.000 0.881 402 Q CB 0.824 29.533 28.738 -0.049 0.000 1.235 402 Q HN 0.567 nan 8.270 nan 0.000 0.419 403 E N 3.132 123.209 120.200 -0.206 0.000 2.249 403 E HA 0.505 4.856 4.350 0.001 0.000 0.263 403 E C -2.475 174.035 176.600 -0.150 0.000 0.950 403 E CA -2.543 53.765 56.400 -0.153 0.000 0.827 403 E CB 0.511 30.115 29.700 -0.160 0.000 1.220 403 E HN 0.402 nan 8.360 nan 0.000 0.411 404 P HA 0.113 nan 4.420 nan 0.000 0.259 404 P C -1.102 176.135 177.300 -0.105 0.000 1.211 404 P CA 0.877 63.922 63.100 -0.092 0.000 0.810 404 P CB 0.056 31.714 31.700 -0.069 0.000 0.815 405 S N 1.239 116.868 115.700 -0.117 0.000 2.543 405 S HA 0.645 5.116 4.470 0.001 0.000 0.271 405 S C -0.306 174.231 174.600 -0.105 0.000 1.148 405 S CA -0.700 57.428 58.200 -0.120 0.000 0.914 405 S CB 0.972 64.069 63.200 -0.172 0.000 1.096 405 S HN 0.376 nan 8.310 nan 0.000 0.471 406 Q N 0.434 120.186 119.800 -0.080 0.000 2.288 406 Q HA 0.730 5.070 4.340 0.001 0.000 0.254 406 Q C 1.431 177.391 176.000 -0.066 0.000 0.932 406 Q CA 0.360 56.125 55.803 -0.063 0.000 0.902 406 Q CB 0.282 28.994 28.738 -0.042 0.000 1.203 406 Q HN 2.819 nan 8.270 nan 0.000 0.415 407 G N 1.124 109.888 108.800 -0.060 0.000 5.452 407 G HA2 -0.282 3.679 3.960 0.001 0.000 0.310 407 G HA3 -0.282 3.679 3.960 0.001 0.000 0.310 407 G C 0.871 175.721 174.900 -0.082 0.000 1.392 407 G CA 1.216 46.285 45.100 -0.053 0.000 0.942 407 G HN 2.067 nan 8.290 nan 0.000 0.776 408 T N -0.277 114.207 114.554 -0.118 0.000 2.845 408 T HA 0.585 4.936 4.350 0.001 0.000 0.288 408 T C -0.033 174.460 174.700 -0.345 0.000 0.980 408 T CA 0.508 62.479 62.100 -0.216 0.000 1.071 408 T CB 1.789 70.502 68.868 -0.258 0.000 0.941 408 T HN 0.562 nan 8.240 nan 0.000 0.487 409 T N 4.042 118.366 114.554 -0.384 0.000 2.738 409 T HA 0.472 4.823 4.350 0.001 0.000 0.294 409 T C 0.582 174.839 174.700 -0.738 0.000 0.914 409 T CA -0.444 61.362 62.100 -0.490 0.000 1.052 409 T CB -0.183 68.468 68.868 -0.363 0.000 0.897 409 T HN 0.960 nan 8.240 nan 0.000 0.522 410 T N 1.115 115.186 114.554 -0.804 0.000 2.907 410 T HA 0.792 5.143 4.350 0.001 0.000 0.292 410 T C -0.670 173.462 174.700 -0.947 0.000 1.043 410 T CA -0.832 60.772 62.100 -0.827 0.000 1.003 410 T CB 1.028 69.536 68.868 -0.600 0.000 1.084 410 T HN 0.234 nan 8.240 nan 0.000 0.483 411 F N 0.631 120.203 119.950 -0.630 0.000 2.572 411 F HA 0.875 5.403 4.527 0.001 0.000 0.342 411 F C 0.639 175.809 175.800 -1.051 0.000 1.064 411 F CA -0.965 56.614 58.000 -0.701 0.000 1.008 411 F CB 1.733 40.403 39.000 -0.549 0.000 1.303 411 F HN 1.003 nan 8.300 nan 0.000 0.492 412 A N 0.166 122.785 122.820 -0.334 0.000 2.532 412 A HA 0.946 5.267 4.320 0.001 0.000 0.290 412 A C -1.694 176.006 177.584 0.192 0.000 1.143 412 A CA -0.768 51.182 52.037 -0.145 0.000 0.728 412 A CB 1.822 20.782 19.000 -0.066 0.000 1.317 412 A HN 0.560 nan 8.150 nan 0.000 0.414 413 V N 0.258 120.354 119.914 0.303 0.000 3.000 413 V HA 0.676 4.797 4.120 0.001 0.000 0.300 413 V C -0.442 175.778 176.094 0.211 0.000 1.251 413 V CA -0.136 62.334 62.300 0.283 0.000 0.972 413 V CB 2.274 34.291 31.823 0.324 0.000 1.065 413 V HN 1.379 nan 8.190 nan 0.000 0.431 414 T N -0.363 114.329 114.554 0.230 0.000 2.893 414 T HA 0.824 5.175 4.350 0.001 0.000 0.291 414 T C -0.642 174.370 174.700 0.521 0.000 1.028 414 T CA -0.829 61.414 62.100 0.238 0.000 0.995 414 T CB 1.958 70.817 68.868 -0.016 0.000 1.051 414 T HN 0.672 nan 8.240 nan 0.000 0.470 415 S N 1.184 117.175 115.700 0.485 0.000 2.538 415 S HA 0.678 5.149 4.470 0.001 0.000 0.288 415 S C -1.290 173.651 174.600 0.568 0.000 1.108 415 S CA -0.849 57.690 58.200 0.566 0.000 0.971 415 S CB 0.660 64.162 63.200 0.503 0.000 1.041 415 S HN 0.675 nan 8.310 nan 0.000 0.483 416 I N 4.657 125.468 120.570 0.401 0.000 2.390 416 I HA 0.402 4.573 4.170 0.001 0.000 0.283 416 I C -0.848 175.181 176.117 -0.146 0.000 1.016 416 I CA -0.666 60.743 61.300 0.182 0.000 1.151 416 I CB 1.209 39.389 38.000 0.299 0.000 1.293 416 I HN 0.543 nan 8.210 nan 0.000 0.458 417 L N 7.789 128.704 121.223 -0.512 0.000 2.264 417 L HA 0.453 4.794 4.340 0.001 0.000 0.287 417 L C 0.116 176.721 176.870 -0.441 0.000 1.039 417 L CA -0.193 54.192 54.840 -0.758 0.000 0.829 417 L CB 0.312 41.294 42.059 -1.794 0.000 1.211 417 L HN 0.325 nan 8.230 nan 0.000 0.427 418 R N 3.908 124.256 120.500 -0.254 0.000 2.267 418 R HA 0.502 4.843 4.340 0.001 0.000 0.319 418 R C -0.985 175.229 176.300 -0.143 0.000 1.067 418 R CA -0.220 55.773 56.100 -0.178 0.000 0.936 418 R CB 1.171 31.404 30.300 -0.111 0.000 1.006 418 R HN 0.482 nan 8.270 nan 0.000 0.452 419 V N 1.813 121.638 119.914 -0.149 0.000 2.864 419 V HA 0.471 4.592 4.120 0.001 0.000 0.314 419 V C -0.014 176.083 176.094 0.005 0.000 1.073 419 V CA -1.275 60.995 62.300 -0.049 0.000 0.956 419 V CB 2.051 33.788 31.823 -0.144 0.000 1.023 419 V HN 0.823 nan 8.190 nan 0.000 0.435 420 A N 2.377 125.253 122.820 0.093 0.000 2.438 420 A HA 0.563 4.884 4.320 0.001 0.000 0.280 420 A C 1.519 179.182 177.584 0.132 0.000 1.160 420 A CA 0.429 52.521 52.037 0.092 0.000 0.821 420 A CB 0.040 19.100 19.000 0.099 0.000 1.101 420 A HN 1.491 nan 8.150 nan 0.000 0.515 421 A N 3.042 125.917 122.820 0.091 0.000 1.909 421 A HA -0.184 4.137 4.320 0.001 0.000 0.221 421 A C 2.187 179.880 177.584 0.181 0.000 1.223 421 A CA 3.124 55.237 52.037 0.126 0.000 0.658 421 A CB -1.291 17.755 19.000 0.077 0.000 0.831 421 A HN 1.361 nan 8.150 nan 0.000 0.462 422 E N -0.416 119.863 120.200 0.132 0.000 2.086 422 E HA -0.349 4.001 4.350 0.001 0.000 0.200 422 E C 1.785 178.474 176.600 0.150 0.000 1.012 422 E CA 1.914 58.385 56.400 0.118 0.000 0.812 422 E CB -1.119 28.632 29.700 0.084 0.000 0.743 422 E HN 0.751 nan 8.360 nan 0.000 0.453 423 D N -0.988 119.531 120.400 0.198 0.000 2.092 423 D HA -0.153 4.488 4.640 0.001 0.000 0.193 423 D C 1.850 178.350 176.300 0.333 0.000 0.994 423 D CA 1.459 55.610 54.000 0.251 0.000 0.828 423 D CB -0.448 40.563 40.800 0.353 0.000 0.963 423 D HN 0.722 nan 8.370 nan 0.000 0.450 424 W N 2.177 123.627 121.300 0.250 0.000 2.318 424 W HA -0.318 4.342 4.660 0.001 0.000 0.313 424 W C 2.465 179.068 176.519 0.139 0.000 1.221 424 W CA 2.706 60.181 57.345 0.217 0.000 1.266 424 W CB -0.062 29.419 29.460 0.036 0.000 1.150 424 W HN -0.068 nan 8.180 nan 0.000 0.496 425 K N 0.733 121.239 120.400 0.176 0.000 2.002 425 K HA -0.214 4.107 4.320 0.001 0.000 0.209 425 K C 2.190 178.783 176.600 -0.012 0.000 1.048 425 K CA 3.240 59.565 56.287 0.063 0.000 0.930 425 K CB -1.630 30.941 32.500 0.119 0.000 0.714 425 K HN 0.311 nan 8.250 nan 0.000 0.438 426 K N -0.748 119.668 120.400 0.025 0.000 2.160 426 K HA 0.086 4.407 4.320 0.001 0.000 0.206 426 K C 2.265 178.840 176.600 -0.042 0.000 1.047 426 K CA 2.419 58.707 56.287 0.002 0.000 0.930 426 K CB -0.949 31.566 32.500 0.024 0.000 0.720 426 K HN 1.700 nan 8.250 nan 0.000 0.450 427 G N -2.343 106.411 108.800 -0.076 0.000 2.367 427 G HA2 0.170 4.131 3.960 0.001 0.000 0.181 427 G HA3 0.170 4.131 3.960 0.001 0.000 0.181 427 G C 0.405 175.244 174.900 -0.102 0.000 1.000 427 G CA 0.759 45.781 45.100 -0.130 0.000 0.693 427 G HN 1.266 nan 8.290 nan 0.000 0.480 428 D N 0.724 121.100 120.400 -0.039 0.000 2.648 428 D HA 0.449 5.089 4.640 0.001 0.000 0.229 428 D C 0.728 176.967 176.300 -0.102 0.000 1.119 428 D CA 1.556 55.502 54.000 -0.090 0.000 0.850 428 D CB 0.301 41.049 40.800 -0.087 0.000 1.169 428 D HN 0.939 nan 8.370 nan 0.000 0.489 429 T N 0.102 114.543 114.554 -0.188 0.000 2.918 429 T HA 0.655 5.006 4.350 0.001 0.000 0.283 429 T C -0.892 173.670 174.700 -0.229 0.000 1.001 429 T CA -0.361 61.706 62.100 -0.055 0.000 1.041 429 T CB 0.167 69.015 68.868 -0.033 0.000 1.028 429 T HN 0.403 nan 8.240 nan 0.000 0.511 430 F N 0.871 120.940 119.950 0.198 0.000 2.601 430 F HA 0.605 5.133 4.527 0.001 0.000 0.309 430 F C 0.015 175.954 175.800 0.231 0.000 1.089 430 F CA -0.784 57.384 58.000 0.280 0.000 0.940 430 F CB 2.574 41.829 39.000 0.425 0.000 1.273 430 F HN 0.609 nan 8.300 nan 0.000 0.450 431 S N 0.200 116.120 115.700 0.366 0.000 2.549 431 S HA 0.555 5.026 4.470 0.001 0.000 0.280 431 S C -1.612 172.915 174.600 -0.122 0.000 1.109 431 S CA -0.836 57.441 58.200 0.128 0.000 0.905 431 S CB 1.877 65.115 63.200 0.063 0.000 1.081 431 S HN 0.820 nan 8.310 nan 0.000 0.477 432 c N 4.363 122.758 118.600 -0.341 0.000 2.301 432 c HA 0.654 5.225 4.570 0.001 0.000 0.323 432 c C -0.451 173.426 174.090 -0.356 0.000 1.265 432 c CA -0.590 55.305 56.329 -0.722 0.000 1.503 432 c CB -1.157 40.842 42.510 -0.851 0.000 2.195 432 c HN 0.897 nan 8.230 nan 0.000 0.477 433 M N 6.188 125.622 119.600 -0.276 0.000 2.149 433 M HA 0.440 4.920 4.480 0.001 0.000 0.342 433 M C -0.741 175.553 176.300 -0.009 0.000 1.068 433 M CA -0.353 54.936 55.300 -0.018 0.000 0.991 433 M CB 1.678 34.352 32.600 0.123 0.000 1.596 433 M HN 0.382 nan 8.290 nan 0.000 0.439 434 V N 2.566 122.435 119.914 -0.075 0.000 2.459 434 V HA 0.684 4.805 4.120 0.001 0.000 0.295 434 V C 0.368 176.096 176.094 -0.609 0.000 1.029 434 V CA -0.671 61.465 62.300 -0.274 0.000 0.874 434 V CB 1.795 33.449 31.823 -0.281 0.000 0.985 434 V HN 0.989 nan 8.190 nan 0.000 0.438 435 G N 2.190 110.450 108.800 -0.899 0.000 2.379 435 G HA2 0.630 4.590 3.960 0.001 0.000 0.327 435 G HA3 0.630 4.590 3.960 0.001 0.000 0.327 435 G C -1.417 173.167 174.900 -0.527 0.000 1.145 435 G CA -0.266 44.042 45.100 -1.319 0.000 0.905 435 G HN 0.803 nan 8.290 nan 0.000 0.466 436 H N 0.243 119.022 119.070 -0.484 0.000 3.029 436 H HA 0.238 4.795 4.556 0.001 0.000 0.358 436 H C 1.064 176.312 175.328 -0.133 0.000 1.129 436 H CA -0.586 55.291 56.048 -0.285 0.000 1.230 436 H CB 1.736 31.321 29.762 -0.295 0.000 1.827 436 H HN 0.518 nan 8.280 nan 0.000 0.530 437 E N 2.714 122.546 120.200 -0.614 0.000 2.187 437 E HA -0.262 4.088 4.350 0.001 0.000 0.199 437 E C 1.368 177.810 176.600 -0.263 0.000 1.004 437 E CA 1.513 57.690 56.400 -0.372 0.000 0.813 437 E CB 0.067 29.569 29.700 -0.330 0.000 0.736 437 E HN 0.594 nan 8.360 nan 0.000 0.468 438 A N 1.263 123.889 122.820 -0.323 0.000 1.975 438 A HA 0.039 4.360 4.320 0.001 0.000 0.215 438 A C 1.363 178.981 177.584 0.056 0.000 1.170 438 A CA 0.041 52.084 52.037 0.011 0.000 0.656 438 A CB -0.225 18.920 19.000 0.242 0.000 0.821 438 A HN 0.063 nan 8.150 nan 0.000 0.449 439 L N 0.572 121.837 121.223 0.071 0.000 2.499 439 L HA 0.051 4.392 4.340 0.001 0.000 0.273 439 L C -1.384 175.502 176.870 0.026 0.000 1.195 439 L CA -1.211 53.655 54.840 0.043 0.000 0.882 439 L CB 0.484 42.551 42.059 0.015 0.000 1.133 439 L HN 0.164 nan 8.230 nan 0.000 0.483 440 P HA -0.136 nan 4.420 nan 0.000 0.215 440 P C 0.891 178.215 177.300 0.040 0.000 1.157 440 P CA 1.184 64.301 63.100 0.028 0.000 0.863 440 P CB 0.209 31.923 31.700 0.023 0.000 0.787 441 L N -1.254 119.999 121.223 0.051 0.000 2.888 441 L HA 0.325 4.666 4.340 0.001 0.000 0.237 441 L C 1.376 178.321 176.870 0.126 0.000 1.288 441 L CA 0.017 54.902 54.840 0.075 0.000 1.110 441 L CB -1.107 40.993 42.059 0.067 0.000 1.441 441 L HN -0.004 nan 8.230 nan 0.000 0.474 442 A N -0.357 122.524 122.820 0.100 0.000 4.611 442 A HA -0.318 4.003 4.320 0.001 0.000 0.243 442 A C 0.438 178.029 177.584 0.012 0.000 0.529 442 A CA 2.118 54.216 52.037 0.101 0.000 1.084 442 A CB -1.371 17.767 19.000 0.230 0.000 1.146 442 A HN 0.430 nan 8.150 nan 0.000 0.599 443 F N -2.543 117.402 119.950 -0.008 0.000 2.620 443 F HA 0.656 5.184 4.527 0.001 0.000 0.320 443 F C 0.333 176.115 175.800 -0.031 0.000 1.069 443 F CA 0.019 58.004 58.000 -0.026 0.000 0.953 443 F CB 2.321 41.302 39.000 -0.032 0.000 1.322 443 F HN -0.094 nan 8.300 nan 0.000 0.479 444 T N 1.387 116.009 114.554 0.112 0.000 2.928 444 T HA 0.340 4.691 4.350 0.001 0.000 0.296 444 T C -0.884 173.839 174.700 0.038 0.000 1.000 444 T CA -0.610 61.514 62.100 0.040 0.000 0.989 444 T CB 1.813 70.659 68.868 -0.037 0.000 1.005 444 T HN 0.547 nan 8.240 nan 0.000 0.442 445 Q N 1.567 121.386 119.800 0.032 0.000 2.169 445 Q HA 0.793 5.133 4.340 0.001 0.000 0.234 445 Q C -0.761 175.230 176.000 -0.015 0.000 0.980 445 Q CA -0.656 55.152 55.803 0.008 0.000 0.941 445 Q CB 0.788 29.535 28.738 0.016 0.000 1.199 445 Q HN 0.746 nan 8.270 nan 0.000 0.496 446 K N 0.459 120.848 120.400 -0.018 0.000 2.577 446 K HA 0.425 4.746 4.320 0.001 0.000 0.267 446 K C -1.383 175.233 176.600 0.028 0.000 0.979 446 K CA -0.304 55.982 56.287 -0.000 0.000 0.942 446 K CB 0.527 33.011 32.500 -0.027 0.000 1.343 446 K HN 0.693 nan 8.250 nan 0.000 0.436 447 T N 0.145 114.740 114.554 0.069 0.000 2.924 447 T HA 0.899 5.249 4.350 0.001 0.000 0.291 447 T C -0.101 174.696 174.700 0.162 0.000 1.045 447 T CA -0.897 61.275 62.100 0.121 0.000 1.015 447 T CB 1.583 70.507 68.868 0.093 0.000 1.103 447 T HN 0.909 nan 8.240 nan 0.000 0.496 448 I N 1.199 121.920 120.570 0.252 0.000 2.918 448 I HA 0.508 4.679 4.170 0.001 0.000 0.301 448 I C -2.104 174.202 176.117 0.315 0.000 1.312 448 I CA -0.516 60.960 61.300 0.293 0.000 1.007 448 I CB 2.313 40.536 38.000 0.371 0.000 1.281 448 I HN 0.998 nan 8.210 nan 0.000 0.440 449 D N 4.244 124.699 120.400 0.092 0.000 2.706 449 D HA 0.328 4.969 4.640 0.001 0.000 0.227 449 D C -0.294 175.687 176.300 -0.532 0.000 1.233 449 D CA -0.503 53.210 54.000 -0.478 0.000 0.768 449 D CB 1.381 42.033 40.800 -0.246 0.000 1.490 449 D HN 0.803 nan 8.370 nan 0.000 0.458 450 R N 0.000 119.849 120.500 -1.085 0.000 2.786 450 R HA 0.000 4.341 4.340 0.001 0.000 0.208 450 R CA 0.000 55.864 56.100 -0.393 0.000 0.921 450 R CB 0.000 30.019 30.300 -0.469 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535