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 3op3_1_A DATA FIRST_RESID 280 DATA SEQUENCE GHLIGDFSKV CALPTVSGKH QDLKYVNPET VAALLSGKFQ GLIEKFYVID DATA SEQUENCE CRYPYEYLGG HIQGALNLYS QEELFNFFLK KPIVPLDTQK RIIIVFHCEF DATA SEQUENCE XXERGPRMCR CLREEDRSLN QYPALYYPEL YILKGGYRDF FPEYMELCEP DATA SEQUENCE QSYCPMHHQD HKTELLRCR 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 280 G HA2 0.000 nan 3.960 nan 0.000 0.244 280 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 280 G C 0.000 174.647 174.900 -0.421 0.000 0.946 280 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 281 H N -0.729 118.390 119.070 0.083 0.000 3.838 281 H HA 0.359 4.913 4.556 -0.002 0.000 0.255 281 H C 1.627 176.995 175.328 0.067 0.000 1.074 281 H CA 0.255 56.349 56.048 0.077 0.000 1.143 281 H CB 0.739 30.544 29.762 0.071 0.000 1.479 281 H HN 0.614 nan 8.280 nan 0.000 0.644 282 L N 2.269 123.598 121.223 0.178 0.000 2.417 282 L HA 0.510 4.850 4.340 -0.001 0.000 0.268 282 L C 0.816 177.704 176.870 0.029 0.000 1.158 282 L CA -0.635 54.285 54.840 0.133 0.000 0.819 282 L CB -0.553 41.636 42.059 0.217 0.000 1.112 282 L HN 0.411 nan 8.230 nan 0.000 0.458 283 I N 0.661 121.203 120.570 -0.046 0.000 2.945 283 I HA 0.582 4.752 4.170 -0.001 0.000 0.292 283 I C 1.448 177.357 176.117 -0.346 0.000 1.093 283 I CA 0.144 61.350 61.300 -0.156 0.000 1.336 283 I CB 0.621 38.546 38.000 -0.126 0.000 1.435 283 I HN 0.747 nan 8.210 nan 0.000 0.593 284 G N 2.759 111.335 108.800 -0.374 0.000 2.606 284 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.223 284 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.223 284 G C 0.871 175.238 174.900 -0.888 0.000 1.106 284 G CA 1.409 46.189 45.100 -0.532 0.000 0.745 284 G HN 0.980 nan 8.290 nan 0.000 0.597 285 D N -1.179 118.827 120.400 -0.658 0.000 2.349 285 D HA 0.147 4.786 4.640 -0.001 0.000 0.214 285 D C 1.058 177.132 176.300 -0.376 0.000 1.063 285 D CA -0.607 53.058 54.000 -0.559 0.000 0.847 285 D CB -0.482 40.130 40.800 -0.312 0.000 0.933 285 D HN 0.370 nan 8.370 nan 0.000 0.513 286 F N -0.054 119.837 119.950 -0.099 0.000 2.890 286 F HA -0.357 4.172 4.527 0.004 0.000 0.346 286 F C 2.074 177.850 175.800 -0.041 0.000 0.660 286 F CA 0.830 58.795 58.000 -0.058 0.000 1.091 286 F CB -2.450 36.517 39.000 -0.054 0.000 1.535 286 F HN 0.197 nan 8.300 nan 0.000 0.314 287 S N -1.304 114.421 115.700 0.041 0.000 2.382 287 S HA -0.050 4.420 4.470 -0.001 0.000 0.228 287 S C 0.941 175.556 174.600 0.026 0.000 1.027 287 S CA 1.435 59.649 58.200 0.023 0.000 0.991 287 S CB 0.147 63.334 63.200 -0.021 0.000 0.823 287 S HN 0.585 nan 8.310 nan 0.000 0.469 288 K N -0.785 119.625 120.400 0.016 0.000 2.261 288 K HA 0.739 5.059 4.320 -0.001 0.000 0.242 288 K C -1.300 175.327 176.600 0.045 0.000 1.083 288 K CA -0.839 55.463 56.287 0.025 0.000 0.880 288 K CB 2.027 34.533 32.500 0.011 0.000 1.353 288 K HN 0.040 nan 8.250 nan 0.000 0.486 289 V N 0.378 120.323 119.914 0.053 0.000 2.975 289 V HA 0.268 4.388 4.120 -0.001 0.000 0.318 289 V C -0.491 175.650 176.094 0.079 0.000 1.077 289 V CA -0.782 61.565 62.300 0.078 0.000 1.000 289 V CB 1.627 33.489 31.823 0.065 0.000 1.066 289 V HN 0.865 nan 8.190 nan 0.000 0.452 290 C N 3.982 123.355 119.300 0.121 0.000 2.611 290 C HA 0.339 4.798 4.460 -0.001 0.000 0.416 290 C C 1.719 176.788 174.990 0.132 0.000 1.366 290 C CA 0.481 59.595 59.018 0.161 0.000 1.761 290 C CB 0.060 27.950 27.740 0.250 0.000 2.619 290 C HN 1.038 nan 8.230 nan 0.000 0.606 291 A N 4.021 126.921 122.820 0.133 0.000 1.943 291 A HA 0.179 4.498 4.320 -0.001 0.000 0.213 291 A C 0.833 178.363 177.584 -0.090 0.000 1.181 291 A CA 0.868 52.921 52.037 0.026 0.000 0.653 291 A CB -0.081 18.910 19.000 -0.016 0.000 0.833 291 A HN 0.700 nan 8.150 nan 0.000 0.451 292 L N 0.878 122.012 121.223 -0.150 0.000 2.305 292 L HA 0.323 4.663 4.340 -0.001 0.000 0.281 292 L C -2.492 174.297 176.870 -0.136 0.000 1.085 292 L CA -1.858 52.754 54.840 -0.380 0.000 0.813 292 L CB 0.537 42.043 42.059 -0.922 0.000 1.157 292 L HN 0.037 nan 8.230 nan 0.000 0.436 293 P HA 0.132 nan 4.420 nan 0.000 0.259 293 P C 0.055 177.370 177.300 0.026 0.000 1.211 293 P CA 0.289 63.402 63.100 0.021 0.000 0.810 293 P CB -0.036 31.690 31.700 0.044 0.000 0.815 294 T N 1.839 116.457 114.554 0.108 0.000 2.913 294 T HA 0.552 4.901 4.350 -0.001 0.000 0.287 294 T C 0.367 175.160 174.700 0.155 0.000 1.008 294 T CA -0.364 61.833 62.100 0.162 0.000 1.067 294 T CB 0.500 69.526 68.868 0.264 0.000 0.996 294 T HN 0.133 nan 8.240 nan 0.000 0.513 295 V N -0.181 119.834 119.914 0.168 0.000 3.139 295 V HA 0.947 5.066 4.120 -0.001 0.000 0.310 295 V C 0.830 177.003 176.094 0.132 0.000 1.260 295 V CA -0.778 61.602 62.300 0.132 0.000 1.064 295 V CB 0.997 32.883 31.823 0.105 0.000 1.160 295 V HN 1.243 nan 8.190 nan 0.000 0.470 296 S N -1.135 114.593 115.700 0.047 0.000 2.646 296 S HA 0.888 5.358 4.470 -0.001 0.000 0.276 296 S C 0.085 174.531 174.600 -0.257 0.000 1.222 296 S CA -0.059 58.117 58.200 -0.039 0.000 1.014 296 S CB 1.143 64.319 63.200 -0.040 0.000 0.991 296 S HN 1.688 nan 8.310 nan 0.000 0.533 297 G N -0.327 108.168 108.800 -0.508 0.000 2.576 297 G HA2 0.451 4.411 3.960 -0.001 0.000 0.290 297 G HA3 0.451 4.411 3.960 -0.001 0.000 0.290 297 G C 0.300 174.809 174.900 -0.651 0.000 1.442 297 G CA -0.124 44.314 45.100 -1.103 0.000 0.792 297 G HN 0.677 nan 8.290 nan 0.000 0.491 298 K N -0.682 119.422 120.400 -0.495 0.000 2.044 298 K HA -0.210 4.110 4.320 -0.001 0.000 0.224 298 K C 0.352 176.797 176.600 -0.258 0.000 1.056 298 K CA 1.655 57.754 56.287 -0.312 0.000 0.962 298 K CB -0.347 31.945 32.500 -0.346 0.000 0.730 298 K HN 0.635 nan 8.250 nan 0.000 0.453 299 H N -1.225 117.924 119.070 0.131 0.000 2.527 299 H HA 0.109 4.664 4.556 -0.001 0.000 0.321 299 H C 1.183 176.618 175.328 0.178 0.000 1.087 299 H CA 0.385 56.523 56.048 0.150 0.000 1.337 299 H CB 1.641 31.502 29.762 0.165 0.000 1.440 299 H HN 0.420 nan 8.280 nan 0.000 0.490 300 Q N 2.957 122.874 119.800 0.195 0.000 2.378 300 Q HA -0.095 4.244 4.340 -0.001 0.000 0.205 300 Q C 1.395 177.478 176.000 0.138 0.000 0.954 300 Q CA 1.327 57.212 55.803 0.138 0.000 0.901 300 Q CB -0.339 28.443 28.738 0.074 0.000 0.981 300 Q HN 0.814 nan 8.270 nan 0.000 0.483 301 D N -0.692 119.793 120.400 0.141 0.000 2.269 301 D HA -0.002 4.637 4.640 -0.001 0.000 0.208 301 D C 0.549 176.888 176.300 0.066 0.000 0.963 301 D CA 0.163 54.214 54.000 0.086 0.000 0.864 301 D CB 0.040 40.874 40.800 0.058 0.000 0.936 301 D HN 0.493 nan 8.370 nan 0.000 0.505 302 L N 0.408 121.702 121.223 0.118 0.000 2.343 302 L HA 0.462 4.802 4.340 -0.001 0.000 0.275 302 L C 0.768 177.694 176.870 0.094 0.000 1.056 302 L CA -0.714 54.139 54.840 0.022 0.000 0.804 302 L CB 1.488 43.481 42.059 -0.111 0.000 1.203 302 L HN -0.100 nan 8.230 nan 0.000 0.440 303 K N 3.316 123.715 120.400 -0.001 0.000 2.356 303 K HA 0.367 4.687 4.320 -0.001 0.000 0.243 303 K C -0.849 175.869 176.600 0.197 0.000 1.072 303 K CA -0.443 55.921 56.287 0.128 0.000 1.014 303 K CB -0.345 32.194 32.500 0.065 0.000 1.523 303 K HN 0.401 nan 8.250 nan 0.000 0.455 304 Y N 0.125 120.536 120.300 0.185 0.000 2.480 304 Y HA 0.334 4.883 4.550 -0.001 0.000 0.338 304 Y C 0.961 176.955 175.900 0.158 0.000 1.220 304 Y CA -0.037 58.168 58.100 0.175 0.000 1.430 304 Y CB 1.219 39.757 38.460 0.130 0.000 1.311 304 Y HN 0.336 nan 8.280 nan 0.000 0.575 305 V N 2.268 122.340 119.914 0.262 0.000 3.141 305 V HA 0.438 4.558 4.120 -0.001 0.000 0.312 305 V C -0.911 175.266 176.094 0.139 0.000 1.157 305 V CA -0.903 61.465 62.300 0.113 0.000 1.041 305 V CB 2.486 34.273 31.823 -0.060 0.000 1.071 305 V HN 0.787 nan 8.190 nan 0.000 0.441 306 N N 1.504 120.262 118.700 0.096 0.000 2.328 306 N HA 0.533 5.273 4.740 -0.001 0.000 0.299 306 N C -2.174 173.426 175.510 0.149 0.000 1.179 306 N CA -1.731 51.397 53.050 0.129 0.000 0.793 306 N CB 2.293 40.848 38.487 0.114 0.000 1.366 306 N HN 0.181 nan 8.380 nan 0.000 0.493 307 P HA -0.172 nan 4.420 nan 0.000 0.218 307 P C 0.420 177.808 177.300 0.147 0.000 1.152 307 P CA 1.635 64.961 63.100 0.378 0.000 0.857 307 P CB 0.477 32.446 31.700 0.449 0.000 0.787 308 E N -0.925 119.361 120.200 0.143 0.000 2.058 308 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 308 E C 2.072 178.657 176.600 -0.025 0.000 0.997 308 E CA 2.184 58.614 56.400 0.050 0.000 0.801 308 E CB -1.618 28.154 29.700 0.120 0.000 0.746 308 E HN 0.425 nan 8.360 nan 0.000 0.450 309 T N -1.324 113.240 114.554 0.017 0.000 2.821 309 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 309 T C 2.070 176.752 174.700 -0.030 0.000 1.046 309 T CA 1.101 63.209 62.100 0.014 0.000 1.139 309 T CB -0.667 68.177 68.868 -0.040 0.000 0.871 309 T HN 0.002 nan 8.240 nan 0.000 0.454 310 V N 2.413 122.307 119.914 -0.033 0.000 2.295 310 V HA -0.076 4.044 4.120 -0.001 0.000 0.246 310 V C 3.290 179.374 176.094 -0.016 0.000 1.049 310 V CA 1.612 63.894 62.300 -0.030 0.000 1.024 310 V CB -1.522 30.301 31.823 0.001 0.000 0.648 310 V HN 0.672 nan 8.190 nan 0.000 0.447 311 A N 0.142 122.913 122.820 -0.083 0.000 1.908 311 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 311 A C 2.440 179.948 177.584 -0.127 0.000 1.181 311 A CA 2.362 54.252 52.037 -0.245 0.000 0.627 311 A CB -0.864 17.631 19.000 -0.842 0.000 0.818 311 A HN 0.590 nan 8.150 nan 0.000 0.445 312 A N -0.504 122.269 122.820 -0.079 0.000 1.877 312 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 312 A C 2.220 179.801 177.584 -0.004 0.000 1.186 312 A CA 1.515 53.532 52.037 -0.033 0.000 0.620 312 A CB -0.656 18.373 19.000 0.047 0.000 0.822 312 A HN 0.483 nan 8.150 nan 0.000 0.443 313 L N -0.734 120.495 121.223 0.010 0.000 2.012 313 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 313 L C 2.593 179.272 176.870 -0.319 0.000 1.073 313 L CA 1.426 56.121 54.840 -0.241 0.000 0.748 313 L CB -0.361 41.304 42.059 -0.657 0.000 0.891 313 L HN 0.415 nan 8.230 nan 0.000 0.431 314 L N -1.291 119.874 121.223 -0.097 0.000 2.131 314 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 314 L C 2.275 179.208 176.870 0.104 0.000 1.092 314 L CA 0.989 55.911 54.840 0.137 0.000 0.759 314 L CB -0.286 41.872 42.059 0.164 0.000 0.903 314 L HN 0.151 nan 8.230 nan 0.000 0.435 315 S N -0.538 115.177 115.700 0.025 0.000 2.603 315 S HA 0.149 4.618 4.470 -0.001 0.000 0.220 315 S C 1.351 175.950 174.600 -0.001 0.000 0.967 315 S CA 0.651 58.857 58.200 0.010 0.000 0.920 315 S CB 0.273 63.459 63.200 -0.023 0.000 0.773 315 S HN 0.639 nan 8.310 nan 0.000 0.529 316 G N 0.954 109.758 108.800 0.007 0.000 2.137 316 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.237 316 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.237 316 G C 0.735 175.599 174.900 -0.061 0.000 1.002 316 G CA 0.614 45.720 45.100 0.009 0.000 0.702 316 G HN 0.684 nan 8.290 nan 0.000 0.515 317 K N -0.660 119.647 120.400 -0.155 0.000 2.442 317 K HA 0.393 4.712 4.320 -0.001 0.000 0.198 317 K C 1.439 177.683 176.600 -0.594 0.000 1.044 317 K CA 1.650 57.699 56.287 -0.397 0.000 0.948 317 K CB -0.496 31.663 32.500 -0.567 0.000 0.762 317 K HN 0.761 nan 8.250 nan 0.000 0.472 318 F N 0.795 120.688 119.950 -0.095 0.000 2.683 318 F HA 0.236 4.762 4.527 -0.001 0.000 0.306 318 F C 0.264 176.042 175.800 -0.037 0.000 1.102 318 F CA -0.732 57.223 58.000 -0.076 0.000 1.244 318 F CB 0.362 39.295 39.000 -0.111 0.000 1.029 318 F HN 0.098 nan 8.300 nan 0.000 0.545 319 Q N 0.717 120.567 119.800 0.082 0.000 2.263 319 Q HA 0.346 4.686 4.340 -0.001 0.000 0.289 319 Q C 1.268 177.302 176.000 0.056 0.000 1.061 319 Q CA 1.128 56.973 55.803 0.070 0.000 0.927 319 Q CB 0.444 29.208 28.738 0.043 0.000 1.154 319 Q HN 0.587 nan 8.270 nan 0.000 0.378 320 G N 1.897 110.734 108.800 0.062 0.000 2.238 320 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 320 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 320 G C 0.255 175.191 174.900 0.060 0.000 0.996 320 G CA 0.242 45.372 45.100 0.049 0.000 0.632 320 G HN 0.559 nan 8.290 nan 0.000 0.503 321 L N -0.109 121.167 121.223 0.087 0.000 2.541 321 L HA 0.652 4.991 4.340 -0.001 0.000 0.187 321 L C 0.628 177.553 176.870 0.091 0.000 1.098 321 L CA 0.364 55.263 54.840 0.099 0.000 0.846 321 L CB 0.479 42.630 42.059 0.153 0.000 1.151 321 L HN 0.175 nan 8.230 nan 0.000 0.492 322 I N 0.245 120.881 120.570 0.110 0.000 2.354 322 I HA 0.129 4.299 4.170 -0.001 0.000 0.286 322 I C 0.713 176.900 176.117 0.116 0.000 1.007 322 I CA -0.026 61.329 61.300 0.091 0.000 1.167 322 I CB 1.830 39.851 38.000 0.035 0.000 1.320 322 I HN 0.217 nan 8.210 nan 0.000 0.458 323 E N 5.757 126.021 120.200 0.106 0.000 2.033 323 E HA 0.012 4.362 4.350 -0.001 0.000 0.189 323 E C 0.252 176.922 176.600 0.116 0.000 0.979 323 E CA 1.071 57.531 56.400 0.100 0.000 0.802 323 E CB 0.555 30.302 29.700 0.078 0.000 0.763 323 E HN 0.470 nan 8.360 nan 0.000 0.449 324 K N -0.413 120.059 120.400 0.120 0.000 2.375 324 K HA 0.373 4.693 4.320 -0.001 0.000 0.249 324 K C -1.258 175.398 176.600 0.093 0.000 0.942 324 K CA -0.730 55.581 56.287 0.041 0.000 0.806 324 K CB 1.847 34.366 32.500 0.031 0.000 1.227 324 K HN 0.050 nan 8.250 nan 0.000 0.430 325 F N -0.309 119.444 119.950 -0.327 0.000 2.619 325 F HA 0.570 5.097 4.527 -0.001 0.000 0.308 325 F C -1.828 173.684 175.800 -0.479 0.000 1.097 325 F CA -1.015 56.838 58.000 -0.245 0.000 0.953 325 F CB 1.070 40.006 39.000 -0.106 0.000 1.287 325 F HN 0.356 nan 8.300 nan 0.000 0.446 326 Y N 2.307 122.648 120.300 0.069 0.000 2.373 326 Y HA 0.608 5.157 4.550 -0.001 0.000 0.336 326 Y C -0.817 175.063 175.900 -0.033 0.000 0.979 326 Y CA -1.426 56.654 58.100 -0.033 0.000 1.080 326 Y CB 2.267 40.809 38.460 0.136 0.000 1.190 326 Y HN 0.597 nan 8.280 nan 0.000 0.446 327 V N 5.527 125.491 119.914 0.084 0.000 2.383 327 V HA 0.328 4.448 4.120 -0.001 0.000 0.275 327 V C -0.290 175.786 176.094 -0.030 0.000 1.036 327 V CA -0.530 61.808 62.300 0.063 0.000 0.889 327 V CB 0.858 32.758 31.823 0.128 0.000 0.985 327 V HN 0.506 nan 8.190 nan 0.000 0.459 328 I N 3.955 124.435 120.570 -0.150 0.000 2.359 328 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 328 I C -0.029 175.933 176.117 -0.257 0.000 1.018 328 I CA -0.458 60.712 61.300 -0.217 0.000 1.173 328 I CB 1.360 39.175 38.000 -0.308 0.000 1.326 328 I HN 0.550 nan 8.210 nan 0.000 0.462 329 D N 5.721 125.926 120.400 -0.326 0.000 2.336 329 D HA 0.128 4.767 4.640 -0.001 0.000 0.249 329 D C 0.656 176.778 176.300 -0.297 0.000 1.213 329 D CA -0.196 53.501 54.000 -0.506 0.000 0.870 329 D CB 1.084 41.783 40.800 -0.167 0.000 1.076 329 D HN 0.535 nan 8.370 nan 0.000 0.483 330 C N 4.367 123.520 119.300 -0.244 0.000 2.626 330 C HA 0.188 4.648 4.460 -0.001 0.000 0.266 330 C C 1.325 176.195 174.990 -0.199 0.000 1.317 330 C CA -0.523 58.414 59.018 -0.135 0.000 1.716 330 C CB -1.255 26.438 27.740 -0.078 0.000 1.819 330 C HN 0.445 nan 8.230 nan 0.000 0.578 331 R N -0.270 120.103 120.500 -0.211 0.000 2.738 331 R HA 0.309 4.649 4.340 -0.001 0.000 0.275 331 R C -0.612 175.419 176.300 -0.448 0.000 1.121 331 R CA -0.218 55.721 56.100 -0.269 0.000 1.207 331 R CB 0.233 30.458 30.300 -0.125 0.000 1.141 331 R HN 0.292 nan 8.270 nan 0.000 0.571 332 Y N 0.613 120.675 120.300 -0.396 0.000 2.326 332 Y HA 0.066 4.616 4.550 -0.000 0.000 0.333 332 Y C -1.283 174.308 175.900 -0.516 0.000 1.240 332 Y CA -1.776 55.969 58.100 -0.591 0.000 1.365 332 Y CB 0.172 38.415 38.460 -0.362 0.000 1.289 332 Y HN 0.468 nan 8.280 nan 0.000 0.548 333 P HA -0.298 nan 4.420 nan 0.000 0.217 333 P C 1.321 178.640 177.300 0.032 0.000 1.158 333 P CA 2.308 65.367 63.100 -0.069 0.000 0.887 333 P CB -0.278 31.411 31.700 -0.017 0.000 0.792 334 Y N 0.368 120.667 120.300 -0.001 0.000 2.193 334 Y HA -0.199 4.351 4.550 -0.000 0.000 0.285 334 Y C 1.864 177.771 175.900 0.012 0.000 1.166 334 Y CA 1.365 59.462 58.100 -0.005 0.000 1.181 334 Y CB -1.717 36.713 38.460 -0.049 0.000 0.976 334 Y HN 0.056 nan 8.280 nan 0.000 0.520 335 E N -0.407 119.378 120.200 -0.691 0.000 2.046 335 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 335 E C 1.932 178.430 176.600 -0.170 0.000 0.982 335 E CA 1.238 57.383 56.400 -0.425 0.000 0.800 335 E CB -0.512 28.913 29.700 -0.457 0.000 0.756 335 E HN 0.645 nan 8.360 nan 0.000 0.449 336 Y N 1.563 121.723 120.300 -0.233 0.000 2.128 336 Y HA -0.199 4.350 4.550 -0.001 0.000 0.284 336 Y C 1.870 177.763 175.900 -0.012 0.000 1.154 336 Y CA 1.435 59.444 58.100 -0.152 0.000 1.149 336 Y CB -0.154 38.187 38.460 -0.198 0.000 0.976 336 Y HN -0.067 nan 8.280 nan 0.000 0.505 337 L N -0.407 120.791 121.223 -0.041 0.000 2.362 337 L HA -0.053 4.287 4.340 -0.001 0.000 0.219 337 L C 2.361 179.211 176.870 -0.034 0.000 1.134 337 L CA 0.990 55.808 54.840 -0.037 0.000 0.807 337 L CB -0.675 41.423 42.059 0.065 0.000 0.927 337 L HN 0.400 nan 8.230 nan 0.000 0.447 338 G N -0.591 108.180 108.800 -0.049 0.000 2.985 338 G HA2 0.390 4.350 3.960 -0.001 0.000 0.209 338 G HA3 0.390 4.350 3.960 -0.001 0.000 0.209 338 G C 0.565 175.419 174.900 -0.077 0.000 1.165 338 G CA 0.531 45.606 45.100 -0.042 0.000 0.776 338 G HN 0.406 nan 8.290 nan 0.000 0.541 339 G N 0.757 109.477 108.800 -0.133 0.000 2.414 339 G HA2 0.363 4.323 3.960 -0.001 0.000 0.213 339 G HA3 0.363 4.323 3.960 -0.001 0.000 0.213 339 G C -0.923 173.742 174.900 -0.391 0.000 1.444 339 G CA -0.524 44.487 45.100 -0.148 0.000 1.076 339 G HN 0.750 nan 8.290 nan 0.000 0.638 340 H N 1.412 120.337 119.070 -0.241 0.000 2.946 340 H HA 0.657 5.213 4.556 -0.001 0.000 0.365 340 H C -0.220 175.259 175.328 0.250 0.000 1.197 340 H CA -1.237 54.705 56.048 -0.176 0.000 1.131 340 H CB 1.644 31.163 29.762 -0.405 0.000 1.849 340 H HN 0.434 nan 8.280 nan 0.000 0.555 341 I N 1.736 122.574 120.570 0.447 0.000 2.683 341 I HA 0.010 4.180 4.170 -0.001 0.000 0.286 341 I C 1.256 177.544 176.117 0.286 0.000 1.175 341 I CA 0.324 61.797 61.300 0.289 0.000 1.429 341 I CB 0.354 38.361 38.000 0.011 0.000 1.371 341 I HN 0.764 nan 8.210 nan 0.000 0.569 342 Q N 4.989 124.913 119.800 0.206 0.000 2.262 342 Q HA 0.331 4.670 4.340 -0.001 0.000 0.298 342 Q C 1.192 177.312 176.000 0.200 0.000 1.083 342 Q CA 0.404 56.311 55.803 0.172 0.000 0.962 342 Q CB -0.141 28.680 28.738 0.138 0.000 1.104 342 Q HN 1.156 nan 8.270 nan 0.000 0.376 343 G N 0.149 109.081 108.800 0.220 0.000 2.199 343 G HA2 0.144 4.104 3.960 -0.001 0.000 0.254 343 G HA3 0.144 4.104 3.960 -0.001 0.000 0.254 343 G C 0.667 175.636 174.900 0.114 0.000 0.982 343 G CA 0.427 45.607 45.100 0.133 0.000 0.632 343 G HN 2.207 nan 8.290 nan 0.000 0.529 344 A N 0.427 123.376 122.820 0.214 0.000 2.462 344 A HA 0.652 4.971 4.320 -0.001 0.000 0.243 344 A C 0.597 178.224 177.584 0.073 0.000 1.076 344 A CA 0.201 52.339 52.037 0.168 0.000 0.773 344 A CB 0.262 19.439 19.000 0.297 0.000 1.010 344 A HN 0.892 nan 8.150 nan 0.000 0.493 345 L N 2.284 123.437 121.223 -0.116 0.000 2.307 345 L HA 0.312 4.652 4.340 -0.001 0.000 0.282 345 L C 0.868 177.439 176.870 -0.498 0.000 1.051 345 L CA -0.377 54.259 54.840 -0.341 0.000 0.804 345 L CB 1.143 42.899 42.059 -0.506 0.000 1.197 345 L HN 0.847 nan 8.230 nan 0.000 0.431 346 N N 4.455 122.686 118.700 -0.783 0.000 2.868 346 N HA 0.266 5.005 4.740 -0.001 0.000 0.252 346 N C -1.229 174.055 175.510 -0.376 0.000 1.130 346 N CA -0.379 52.196 53.050 -0.793 0.000 1.026 346 N CB 0.313 37.953 38.487 -1.412 0.000 1.335 346 N HN 0.493 nan 8.380 nan 0.000 0.516 347 L N 4.296 125.340 121.223 -0.298 0.000 2.277 347 L HA 0.250 4.590 4.340 -0.001 0.000 0.284 347 L C 0.052 176.854 176.870 -0.114 0.000 1.028 347 L CA -0.806 53.891 54.840 -0.238 0.000 0.835 347 L CB 0.515 42.420 42.059 -0.257 0.000 1.215 347 L HN 0.516 nan 8.230 nan 0.000 0.425 348 Y N 0.819 120.998 120.300 -0.202 0.000 2.557 348 Y HA 0.447 4.997 4.550 -0.001 0.000 0.247 348 Y C 0.576 176.378 175.900 -0.163 0.000 1.164 348 Y CA -0.668 57.298 58.100 -0.223 0.000 1.218 348 Y CB 0.371 38.634 38.460 -0.328 0.000 1.210 348 Y HN 0.407 nan 8.280 nan 0.000 0.529 349 S N -0.724 114.767 115.700 -0.348 0.000 2.599 349 S HA 0.326 4.795 4.470 -0.001 0.000 0.287 349 S C 0.266 174.787 174.600 -0.131 0.000 1.105 349 S CA -0.742 57.323 58.200 -0.226 0.000 0.899 349 S CB 2.265 65.282 63.200 -0.304 0.000 1.100 349 S HN 0.348 nan 8.310 nan 0.000 0.482 350 Q N 0.602 120.359 119.800 -0.071 0.000 2.050 350 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 350 Q C 1.803 177.816 176.000 0.021 0.000 0.980 350 Q CA 1.996 57.789 55.803 -0.018 0.000 0.840 350 Q CB -0.331 28.393 28.738 -0.022 0.000 0.898 350 Q HN 0.916 nan 8.270 nan 0.000 0.424 351 E N 1.277 121.466 120.200 -0.019 0.000 2.058 351 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 351 E C 1.671 178.290 176.600 0.032 0.000 0.997 351 E CA 1.565 57.968 56.400 0.005 0.000 0.801 351 E CB 0.039 29.714 29.700 -0.042 0.000 0.746 351 E HN 0.307 nan 8.360 nan 0.000 0.450 352 E N -0.385 119.778 120.200 -0.061 0.000 2.085 352 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 352 E C 2.137 178.723 176.600 -0.024 0.000 0.994 352 E CA 1.156 57.499 56.400 -0.095 0.000 0.801 352 E CB -0.181 29.373 29.700 -0.243 0.000 0.743 352 E HN 0.246 nan 8.360 nan 0.000 0.453 353 L N 0.118 121.353 121.223 0.020 0.000 2.056 353 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 353 L C 2.108 179.092 176.870 0.189 0.000 1.078 353 L CA 1.367 56.284 54.840 0.129 0.000 0.749 353 L CB -0.357 41.791 42.059 0.149 0.000 0.901 353 L HN 0.073 nan 8.230 nan 0.000 0.433 354 F N 0.226 120.206 119.950 0.051 0.000 2.134 354 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 354 F C 2.228 178.036 175.800 0.013 0.000 1.097 354 F CA 1.681 59.710 58.000 0.048 0.000 1.264 354 F CB -0.269 38.739 39.000 0.015 0.000 1.001 354 F HN 0.218 nan 8.300 nan 0.000 0.479 355 N N -0.282 118.494 118.700 0.127 0.000 2.309 355 N HA -0.178 4.562 4.740 -0.001 0.000 0.182 355 N C 1.713 177.140 175.510 -0.138 0.000 1.018 355 N CA 1.111 54.166 53.050 0.010 0.000 0.876 355 N CB -0.710 37.803 38.487 0.044 0.000 0.972 355 N HN 0.385 nan 8.380 nan 0.000 0.434 356 F N -0.195 119.567 119.950 -0.313 0.000 2.219 356 F HA 0.083 4.610 4.527 -0.001 0.000 0.294 356 F C 1.467 176.857 175.800 -0.685 0.000 1.086 356 F CA 1.019 58.687 58.000 -0.553 0.000 1.330 356 F CB 0.038 38.574 39.000 -0.773 0.000 1.047 356 F HN -0.179 nan 8.300 nan 0.000 0.495 357 F N -0.564 119.220 119.950 -0.276 0.000 2.453 357 F HA 0.209 4.736 4.527 0.000 0.000 0.284 357 F C 1.734 177.385 175.800 -0.248 0.000 1.065 357 F CA 0.732 58.526 58.000 -0.344 0.000 1.411 357 F CB -0.431 38.271 39.000 -0.497 0.000 1.131 357 F HN -0.195 nan 8.300 nan 0.000 0.582 358 L N -0.839 120.196 121.223 -0.314 0.000 2.515 358 L HA 0.133 4.473 4.340 -0.001 0.000 0.223 358 L C 2.150 178.613 176.870 -0.678 0.000 1.079 358 L CA 0.278 54.779 54.840 -0.564 0.000 0.857 358 L CB -0.303 41.302 42.059 -0.758 0.000 1.050 358 L HN -0.034 nan 8.230 nan 0.000 0.476 359 K N 1.587 121.617 120.400 -0.616 0.000 2.032 359 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 359 K C 0.970 177.420 176.600 -0.251 0.000 1.048 359 K CA 1.410 57.516 56.287 -0.302 0.000 0.927 359 K CB 0.237 32.649 32.500 -0.147 0.000 0.712 359 K HN -0.029 nan 8.250 nan 0.000 0.441 360 K N 1.282 121.512 120.400 -0.283 0.000 2.626 360 K HA 0.267 4.587 4.320 -0.001 0.000 0.223 360 K C -2.733 173.699 176.600 -0.280 0.000 0.992 360 K CA -2.154 53.980 56.287 -0.255 0.000 1.024 360 K CB 1.565 33.940 32.500 -0.209 0.000 1.225 360 K HN -0.133 nan 8.250 nan 0.000 0.498 361 P HA -0.047 nan 4.420 nan 0.000 0.265 361 P C -0.332 176.868 177.300 -0.168 0.000 1.187 361 P CA -0.134 62.767 63.100 -0.332 0.000 0.766 361 P CB 0.326 31.538 31.700 -0.812 0.000 0.820 362 I N 3.245 123.812 120.570 -0.005 0.000 2.471 362 I HA 0.138 4.307 4.170 -0.001 0.000 0.286 362 I C 0.621 176.740 176.117 0.002 0.000 1.079 362 I CA -0.517 60.808 61.300 0.042 0.000 1.398 362 I CB 0.157 38.286 38.000 0.214 0.000 1.403 362 I HN 0.101 nan 8.210 nan 0.000 0.530 363 V N 5.748 125.662 119.914 0.000 0.000 2.555 363 V HA 0.679 4.799 4.120 -0.001 0.000 0.302 363 V C -2.416 173.694 176.094 0.027 0.000 1.038 363 V CA -1.824 60.476 62.300 0.001 0.000 0.887 363 V CB 1.464 33.281 31.823 -0.010 0.000 0.991 363 V HN 0.633 nan 8.190 nan 0.000 0.434 364 P HA 0.314 nan 4.420 nan 0.000 0.275 364 P C 1.066 178.383 177.300 0.028 0.000 1.227 364 P CA 0.078 63.203 63.100 0.042 0.000 0.781 364 P CB 1.540 33.266 31.700 0.044 0.000 0.906 365 L N 1.645 122.886 121.223 0.030 0.000 2.017 365 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 365 L C 1.445 178.327 176.870 0.020 0.000 1.073 365 L CA 2.578 57.431 54.840 0.021 0.000 0.745 365 L CB -2.063 40.009 42.059 0.022 0.000 0.894 365 L HN 0.621 nan 8.230 nan 0.000 0.432 366 D N -1.059 119.356 120.400 0.025 0.000 2.454 366 D HA 0.403 5.043 4.640 -0.001 0.000 0.225 366 D C 1.292 177.606 176.300 0.023 0.000 1.081 366 D CA 0.264 54.278 54.000 0.023 0.000 0.864 366 D CB 0.026 40.841 40.800 0.026 0.000 1.040 366 D HN 0.710 nan 8.370 nan 0.000 0.517 367 T N -2.662 111.901 114.554 0.016 0.000 2.946 367 T HA -0.109 4.241 4.350 -0.001 0.000 0.271 367 T C 2.212 176.919 174.700 0.013 0.000 1.104 367 T CA 2.226 64.333 62.100 0.011 0.000 1.114 367 T CB -0.202 68.669 68.868 0.004 0.000 0.867 367 T HN 0.652 nan 8.240 nan 0.000 0.513 368 Q N 1.154 120.964 119.800 0.017 0.000 2.230 368 Q HA 0.291 4.630 4.340 -0.001 0.000 0.202 368 Q C 1.632 177.648 176.000 0.027 0.000 0.963 368 Q CA 1.505 57.320 55.803 0.019 0.000 0.866 368 Q CB -1.031 27.718 28.738 0.019 0.000 0.931 368 Q HN 1.073 nan 8.270 nan 0.000 0.452 369 K N 0.688 121.107 120.400 0.033 0.000 2.090 369 K HA 0.670 4.990 4.320 -0.001 0.000 0.250 369 K C -0.101 176.527 176.600 0.045 0.000 1.004 369 K CA -0.348 55.966 56.287 0.045 0.000 0.919 369 K CB 0.521 33.053 32.500 0.053 0.000 1.045 369 K HN 0.666 nan 8.250 nan 0.000 0.471 370 R N -0.593 119.941 120.500 0.056 0.000 2.856 370 R HA 0.717 5.056 4.340 -0.001 0.000 0.258 370 R C -0.510 175.846 176.300 0.094 0.000 1.066 370 R CA -0.764 55.373 56.100 0.060 0.000 1.045 370 R CB 1.482 31.814 30.300 0.053 0.000 1.178 370 R HN 0.576 nan 8.270 nan 0.000 0.499 371 I N 2.626 123.266 120.570 0.117 0.000 2.411 371 I HA 0.333 4.502 4.170 -0.001 0.000 0.284 371 I C -0.616 175.634 176.117 0.221 0.000 1.012 371 I CA -0.667 60.752 61.300 0.199 0.000 1.119 371 I CB 1.357 39.508 38.000 0.253 0.000 1.261 371 I HN 0.517 nan 8.210 nan 0.000 0.448 372 I N 5.235 125.947 120.570 0.237 0.000 2.750 372 I HA 0.698 4.868 4.170 -0.001 0.000 0.308 372 I C -0.993 175.260 176.117 0.227 0.000 1.016 372 I CA -0.492 60.941 61.300 0.221 0.000 1.098 372 I CB 1.904 40.058 38.000 0.257 0.000 1.279 372 I HN 0.334 nan 8.210 nan 0.000 0.454 373 I N 4.804 125.430 120.570 0.093 0.000 2.468 373 I HA 0.396 4.566 4.170 -0.001 0.000 0.285 373 I C -1.059 175.004 176.117 -0.090 0.000 1.039 373 I CA -0.888 60.345 61.300 -0.112 0.000 1.074 373 I CB 1.984 39.658 38.000 -0.543 0.000 1.228 373 I HN 0.333 nan 8.210 nan 0.000 0.436 374 V N 6.621 126.495 119.914 -0.067 0.000 2.328 374 V HA 0.394 4.513 4.120 -0.001 0.000 0.278 374 V C -0.255 175.764 176.094 -0.124 0.000 1.021 374 V CA -0.395 61.917 62.300 0.021 0.000 0.838 374 V CB 0.740 32.619 31.823 0.093 0.000 0.999 374 V HN 0.368 nan 8.190 nan 0.000 0.447 375 F N 4.161 124.141 119.950 0.050 0.000 2.377 375 F HA 0.736 5.262 4.527 -0.001 0.000 0.328 375 F C 0.412 176.262 175.800 0.083 0.000 1.094 375 F CA -0.095 57.905 58.000 0.001 0.000 1.093 375 F CB 1.343 40.307 39.000 -0.059 0.000 1.214 375 F HN 0.793 nan 8.300 nan 0.000 0.518 376 H N -0.715 118.484 119.070 0.215 0.000 3.037 376 H HA 0.649 5.205 4.556 -0.001 0.000 0.336 376 H C -1.561 173.841 175.328 0.124 0.000 1.323 376 H CA -1.309 54.829 56.048 0.150 0.000 1.159 376 H CB 0.959 30.796 29.762 0.125 0.000 1.882 376 H HN 0.723 nan 8.280 nan 0.000 0.535 377 C N 0.641 120.154 119.300 0.355 0.000 3.455 377 C HA 0.319 4.779 4.460 -0.001 0.000 0.357 377 C C 1.941 177.191 174.990 0.434 0.000 3.109 377 C CA -0.020 59.158 59.018 0.267 0.000 1.483 377 C CB 1.673 29.471 27.740 0.097 0.000 3.542 377 C HN 1.079 nan 8.230 nan 0.000 0.511 378 E N -0.432 119.970 120.200 0.338 0.000 2.047 378 E HA 0.007 4.357 4.350 -0.001 0.000 0.191 378 E C -0.163 176.777 176.600 0.566 0.000 0.987 378 E CA 1.528 58.224 56.400 0.493 0.000 0.799 378 E CB 0.171 30.237 29.700 0.609 0.000 0.752 378 E HN 0.537 nan 8.360 nan 0.000 0.449 383 R N 1.758 122.243 120.500 -0.026 0.000 2.156 383 R HA 0.359 4.699 4.340 -0.001 0.000 0.207 383 R C 2.180 178.428 176.300 -0.087 0.000 1.040 383 R CA 0.975 57.045 56.100 -0.050 0.000 1.013 383 R CB -0.289 29.980 30.300 -0.050 0.000 0.931 383 R HN 0.193 nan 8.270 nan 0.000 0.465 384 G N 2.281 111.039 108.800 -0.070 0.000 2.414 384 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.215 384 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.215 384 G C -0.720 174.082 174.900 -0.163 0.000 1.188 384 G CA 0.336 45.389 45.100 -0.079 0.000 0.783 384 G HN 0.319 nan 8.290 nan 0.000 0.537 385 P HA 0.015 nan 4.420 nan 0.000 0.222 385 P C 1.713 178.838 177.300 -0.293 0.000 1.153 385 P CA 0.869 63.828 63.100 -0.234 0.000 0.798 385 P CB -0.003 31.573 31.700 -0.207 0.000 0.796 386 R N -0.729 119.638 120.500 -0.222 0.000 2.148 386 R HA 0.008 4.347 4.340 -0.001 0.000 0.227 386 R C 1.877 178.033 176.300 -0.241 0.000 1.103 386 R CA 1.307 57.288 56.100 -0.198 0.000 0.983 386 R CB -1.070 29.156 30.300 -0.123 0.000 0.874 386 R HN 0.048 nan 8.270 nan 0.000 0.451 387 M N 0.617 120.027 119.600 -0.317 0.000 2.132 387 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 387 M C 2.427 178.318 176.300 -0.682 0.000 1.065 387 M CA 1.093 56.150 55.300 -0.405 0.000 1.122 387 M CB -0.973 31.383 32.600 -0.407 0.000 1.365 387 M HN 0.382 nan 8.290 nan 0.000 0.411 388 C N 0.475 119.218 119.300 -0.928 0.000 2.429 388 C HA -0.140 4.320 4.460 -0.001 0.000 0.277 388 C C 2.918 177.659 174.990 -0.416 0.000 1.262 388 C CA 1.016 59.489 59.018 -0.908 0.000 1.733 388 C CB -0.781 26.552 27.740 -0.678 0.000 2.010 388 C HN 0.497 nan 8.230 nan 0.000 0.483 389 R N -0.558 119.751 120.500 -0.319 0.000 2.066 389 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 389 R C 2.322 178.538 176.300 -0.140 0.000 1.131 389 R CA 2.047 58.029 56.100 -0.196 0.000 0.955 389 R CB -0.825 29.368 30.300 -0.178 0.000 0.851 389 R HN 0.578 nan 8.270 nan 0.000 0.432 390 C N 0.400 119.611 119.300 -0.148 0.000 2.388 390 C HA -0.141 4.318 4.460 -0.001 0.000 0.277 390 C C 2.533 177.506 174.990 -0.029 0.000 1.210 390 C CA 0.684 59.655 59.018 -0.079 0.000 1.743 390 C CB -0.957 26.735 27.740 -0.080 0.000 2.047 390 C HN 0.468 nan 8.230 nan 0.000 0.458 391 L N 1.223 122.412 121.223 -0.056 0.000 2.013 391 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 391 L C 2.659 179.550 176.870 0.036 0.000 1.073 391 L CA 2.152 57.000 54.840 0.013 0.000 0.753 391 L CB -0.732 41.324 42.059 -0.005 0.000 0.890 391 L HN 0.254 nan 8.230 nan 0.000 0.432 392 R N 0.209 120.700 120.500 -0.016 0.000 2.073 392 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 392 R C 2.310 178.626 176.300 0.026 0.000 1.134 392 R CA 2.131 58.230 56.100 -0.000 0.000 0.952 392 R CB -1.048 29.225 30.300 -0.045 0.000 0.850 392 R HN 0.513 nan 8.270 nan 0.000 0.433 393 E N 0.943 121.152 120.200 0.015 0.000 2.058 393 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 393 E C 1.964 178.606 176.600 0.069 0.000 0.997 393 E CA 1.747 58.165 56.400 0.030 0.000 0.801 393 E CB -0.696 29.008 29.700 0.007 0.000 0.746 393 E HN 0.743 nan 8.360 nan 0.000 0.450 394 E N 0.064 120.325 120.200 0.101 0.000 2.051 394 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 394 E C 2.221 178.945 176.600 0.206 0.000 0.991 394 E CA 1.094 57.603 56.400 0.182 0.000 0.799 394 E CB -0.084 29.788 29.700 0.286 0.000 0.748 394 E HN 0.506 nan 8.360 nan 0.000 0.449 395 D N 0.176 120.685 120.400 0.182 0.000 2.149 395 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 395 D C 1.893 178.251 176.300 0.097 0.000 0.990 395 D CA 0.931 55.040 54.000 0.182 0.000 0.839 395 D CB 0.152 41.053 40.800 0.170 0.000 0.948 395 D HN 0.009 nan 8.370 nan 0.000 0.460 396 R N 0.113 120.661 120.500 0.079 0.000 2.073 396 R HA -0.047 4.293 4.340 -0.001 0.000 0.229 396 R C 2.436 178.786 176.300 0.084 0.000 1.120 396 R CA 1.215 57.360 56.100 0.075 0.000 0.967 396 R CB -0.683 29.676 30.300 0.099 0.000 0.862 396 R HN 0.260 nan 8.270 nan 0.000 0.436 397 S N 0.676 116.431 115.700 0.091 0.000 2.474 397 S HA -0.024 4.446 4.470 -0.001 0.000 0.235 397 S C 1.940 176.599 174.600 0.099 0.000 0.997 397 S CA 0.747 58.998 58.200 0.085 0.000 0.949 397 S CB -0.265 62.981 63.200 0.077 0.000 0.766 397 S HN 0.237 nan 8.310 nan 0.000 0.517 398 L N 0.373 121.675 121.223 0.131 0.000 2.529 398 L HA 0.334 4.674 4.340 -0.001 0.000 0.223 398 L C 0.687 177.615 176.870 0.097 0.000 1.113 398 L CA 0.013 54.951 54.840 0.164 0.000 0.861 398 L CB -0.332 41.903 42.059 0.294 0.000 1.012 398 L HN 0.280 nan 8.230 nan 0.000 0.461 399 N N 0.351 119.065 118.700 0.023 0.000 2.453 399 N HA 0.265 5.005 4.740 -0.001 0.000 0.290 399 N C -0.980 174.527 175.510 -0.005 0.000 1.250 399 N CA -0.498 52.516 53.050 -0.060 0.000 0.815 399 N CB 1.748 40.119 38.487 -0.194 0.000 1.381 399 N HN 0.045 nan 8.380 nan 0.000 0.510 400 Q N 0.557 120.346 119.800 -0.018 0.000 2.303 400 Q HA 0.253 4.592 4.340 -0.001 0.000 0.257 400 Q C -0.803 175.227 176.000 0.050 0.000 0.941 400 Q CA -0.607 55.216 55.803 0.034 0.000 0.931 400 Q CB 0.899 29.652 28.738 0.026 0.000 1.215 400 Q HN 0.476 nan 8.270 nan 0.000 0.437 401 Y N 5.063 125.356 120.300 -0.012 0.000 2.987 401 Y HA -0.091 4.457 4.550 -0.002 0.000 0.339 401 Y C -1.312 174.604 175.900 0.028 0.000 1.272 401 Y CA -0.361 57.745 58.100 0.011 0.000 1.562 401 Y CB 0.752 39.233 38.460 0.034 0.000 1.253 401 Y HN 0.654 nan 8.280 nan 0.000 0.604 402 P HA 0.258 nan 4.420 nan 0.000 0.263 402 P C -0.792 176.218 177.300 -0.484 0.000 1.448 402 P CA 0.014 62.557 63.100 -0.928 0.000 0.983 402 P CB -0.125 31.165 31.700 -0.684 0.000 1.481 403 A N 0.802 123.450 122.820 -0.286 0.000 2.462 403 A HA 0.479 4.799 4.320 -0.001 0.000 0.243 403 A C -0.180 177.218 177.584 -0.309 0.000 1.076 403 A CA 0.319 52.194 52.037 -0.270 0.000 0.773 403 A CB -0.084 18.779 19.000 -0.228 0.000 1.010 403 A HN 0.267 nan 8.150 nan 0.000 0.493 404 L N 0.420 121.436 121.223 -0.345 0.000 2.465 404 L HA 0.332 4.672 4.340 -0.001 0.000 0.257 404 L C -0.255 176.361 176.870 -0.422 0.000 0.988 404 L CA -0.626 54.009 54.840 -0.342 0.000 0.827 404 L CB 1.807 43.731 42.059 -0.225 0.000 1.397 404 L HN 0.816 nan 8.230 nan 0.000 0.410 405 Y N 0.081 120.230 120.300 -0.252 0.000 2.457 405 Y HA 0.035 4.586 4.550 0.001 0.000 0.292 405 Y C 0.041 175.391 175.900 -0.917 0.000 1.125 405 Y CA 0.456 58.234 58.100 -0.538 0.000 1.254 405 Y CB 0.080 38.202 38.460 -0.565 0.000 1.012 405 Y HN 0.296 nan 8.280 nan 0.000 0.555 406 Y N -0.669 119.636 120.300 0.009 0.000 2.592 406 Y HA 0.347 4.897 4.550 -0.001 0.000 0.354 406 Y C -2.110 173.719 175.900 -0.118 0.000 1.063 406 Y CA -3.139 54.924 58.100 -0.062 0.000 1.205 406 Y CB 0.678 39.070 38.460 -0.113 0.000 1.106 406 Y HN -0.071 nan 8.280 nan 0.000 0.649 407 P HA -0.056 nan 4.420 nan 0.000 0.222 407 P C -0.152 177.055 177.300 -0.155 0.000 1.153 407 P CA 0.990 64.003 63.100 -0.145 0.000 0.798 407 P CB 0.611 32.200 31.700 -0.184 0.000 0.796 408 E N 0.528 120.655 120.200 -0.122 0.000 2.014 408 E HA 0.345 4.695 4.350 -0.001 0.000 0.275 408 E C -0.598 175.825 176.600 -0.295 0.000 0.997 408 E CA -0.292 55.962 56.400 -0.244 0.000 0.804 408 E CB 0.305 29.920 29.700 -0.142 0.000 1.090 408 E HN 0.172 nan 8.360 nan 0.000 0.401 409 L N 3.729 124.711 121.223 -0.403 0.000 2.362 409 L HA 0.515 4.855 4.340 -0.001 0.000 0.275 409 L C -0.915 175.725 176.870 -0.383 0.000 0.998 409 L CA -0.952 53.740 54.840 -0.247 0.000 0.820 409 L CB 0.794 42.831 42.059 -0.036 0.000 1.270 409 L HN 0.430 nan 8.230 nan 0.000 0.415 410 Y N 2.649 122.976 120.300 0.044 0.000 2.562 410 Y HA 0.648 5.198 4.550 -0.001 0.000 0.343 410 Y C -0.122 175.803 175.900 0.042 0.000 1.025 410 Y CA -0.822 57.284 58.100 0.010 0.000 1.082 410 Y CB 2.170 40.629 38.460 -0.003 0.000 1.264 410 Y HN 0.305 nan 8.280 nan 0.000 0.478 411 I N 2.760 123.392 120.570 0.105 0.000 2.465 411 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 411 I C -1.173 175.015 176.117 0.118 0.000 1.014 411 I CA -1.022 60.294 61.300 0.026 0.000 1.093 411 I CB 1.875 39.678 38.000 -0.328 0.000 1.267 411 I HN 0.338 nan 8.210 nan 0.000 0.431 412 L N 6.585 127.920 121.223 0.187 0.000 2.385 412 L HA 0.165 4.505 4.340 -0.001 0.000 0.281 412 L C 0.383 177.403 176.870 0.250 0.000 1.106 412 L CA 0.307 55.261 54.840 0.191 0.000 0.856 412 L CB 0.574 42.718 42.059 0.141 0.000 1.186 412 L HN 0.443 nan 8.230 nan 0.000 0.453 413 K N 4.272 124.849 120.400 0.296 0.000 2.447 413 K HA 0.411 4.731 4.320 -0.001 0.000 0.281 413 K C 1.232 177.967 176.600 0.226 0.000 1.031 413 K CA 0.693 57.170 56.287 0.316 0.000 1.019 413 K CB -0.059 32.594 32.500 0.255 0.000 0.918 413 K HN 1.305 nan 8.250 nan 0.000 0.476 414 G N 2.462 111.399 108.800 0.228 0.000 2.184 414 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.264 414 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.264 414 G C 1.198 176.239 174.900 0.234 0.000 0.975 414 G CA 0.613 45.844 45.100 0.219 0.000 0.642 414 G HN 1.926 nan 8.290 nan 0.000 0.536 415 G N -0.650 108.282 108.800 0.219 0.000 2.574 415 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.282 415 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.282 415 G C 0.607 175.556 174.900 0.082 0.000 1.257 415 G CA 1.118 46.336 45.100 0.197 0.000 0.956 415 G HN 1.502 nan 8.290 nan 0.000 0.560 416 Y N 1.447 121.708 120.300 -0.064 0.000 2.314 416 Y HA 0.094 4.643 4.550 -0.001 0.000 0.293 416 Y C 3.097 178.932 175.900 -0.109 0.000 1.129 416 Y CA 2.143 60.170 58.100 -0.121 0.000 1.201 416 Y CB -0.157 38.264 38.460 -0.065 0.000 0.999 416 Y HN 0.493 nan 8.280 nan 0.000 0.541 417 R N 0.010 120.452 120.500 -0.096 0.000 2.152 417 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 417 R C 0.701 176.947 176.300 -0.091 0.000 1.117 417 R CA 1.877 57.837 56.100 -0.233 0.000 0.981 417 R CB -0.054 30.247 30.300 0.002 0.000 0.870 417 R HN 0.338 nan 8.270 nan 0.000 0.451 418 D N -1.632 118.770 120.400 0.004 0.000 2.392 418 D HA -0.012 4.628 4.640 -0.001 0.000 0.206 418 D C 0.872 177.200 176.300 0.046 0.000 1.046 418 D CA 0.271 54.292 54.000 0.034 0.000 0.865 418 D CB 0.151 41.006 40.800 0.091 0.000 0.969 418 D HN 0.148 nan 8.370 nan 0.000 0.509 419 F N -0.002 119.868 119.950 -0.133 0.000 2.188 419 F HA 0.028 4.554 4.527 -0.001 0.000 0.289 419 F C 1.924 177.622 175.800 -0.171 0.000 1.082 419 F CA 0.368 58.311 58.000 -0.094 0.000 1.282 419 F CB -0.204 38.725 39.000 -0.119 0.000 1.060 419 F HN -0.137 nan 8.300 nan 0.000 0.493 420 F N 2.494 122.214 119.950 -0.383 0.000 2.045 420 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 420 F C -0.982 174.633 175.800 -0.308 0.000 1.114 420 F CA 2.151 59.867 58.000 -0.472 0.000 1.207 420 F CB -2.001 36.570 39.000 -0.715 0.000 0.964 420 F HN -0.039 nan 8.300 nan 0.000 0.486 421 P HA -0.136 nan 4.420 nan 0.000 0.220 421 P C 1.239 178.262 177.300 -0.461 0.000 1.148 421 P CA 1.730 64.585 63.100 -0.409 0.000 0.803 421 P CB -0.088 31.509 31.700 -0.172 0.000 0.782 422 E N -1.913 117.990 120.200 -0.494 0.000 2.190 422 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 422 E C 0.167 176.121 176.600 -1.076 0.000 0.978 422 E CA 0.941 56.914 56.400 -0.710 0.000 0.839 422 E CB -0.094 29.217 29.700 -0.649 0.000 0.787 422 E HN 0.439 nan 8.360 nan 0.000 0.473 423 Y N -0.127 119.782 120.300 -0.653 0.000 2.501 423 Y HA 0.309 4.859 4.550 -0.001 0.000 0.331 423 Y C 1.371 176.981 175.900 -0.483 0.000 0.950 423 Y CA -0.263 57.461 58.100 -0.627 0.000 1.120 423 Y CB 0.021 37.918 38.460 -0.938 0.000 1.154 423 Y HN -0.136 nan 8.280 nan 0.000 0.630 424 M N 0.229 119.596 119.600 -0.388 0.000 2.082 424 M HA -0.239 4.241 4.480 -0.001 0.000 0.258 424 M C 2.321 178.581 176.300 -0.067 0.000 1.069 424 M CA 2.067 57.163 55.300 -0.341 0.000 1.102 424 M CB -0.103 32.227 32.600 -0.449 0.000 1.336 424 M HN 0.490 nan 8.290 nan 0.000 0.404 425 E N 0.449 120.619 120.200 -0.051 0.000 2.396 425 E HA -0.189 4.161 4.350 -0.001 0.000 0.200 425 E C 1.323 177.966 176.600 0.071 0.000 1.023 425 E CA 1.178 57.587 56.400 0.015 0.000 0.857 425 E CB -0.304 29.398 29.700 0.003 0.000 0.775 425 E HN 0.385 nan 8.360 nan 0.000 0.525 426 L N 0.490 121.780 121.223 0.112 0.000 2.640 426 L HA 0.191 4.530 4.340 -0.001 0.000 0.230 426 L C 0.030 177.086 176.870 0.311 0.000 1.123 426 L CA 0.036 55.000 54.840 0.207 0.000 0.900 426 L CB 0.266 42.471 42.059 0.244 0.000 1.146 426 L HN 0.093 nan 8.230 nan 0.000 0.484 427 C N -0.232 119.234 119.300 0.277 0.000 2.391 427 C HA 0.702 5.162 4.460 -0.001 0.000 0.339 427 C C 0.394 175.459 174.990 0.126 0.000 1.205 427 C CA -0.685 58.526 59.018 0.321 0.000 1.937 427 C CB 1.368 29.428 27.740 0.533 0.000 2.341 427 C HN 0.315 nan 8.230 nan 0.000 0.516 428 E N 3.110 123.253 120.200 -0.094 0.000 2.317 428 E HA 0.438 4.787 4.350 -0.001 0.000 0.270 428 E C -2.615 173.710 176.600 -0.459 0.000 0.899 428 E CA -1.511 54.737 56.400 -0.253 0.000 0.814 428 E CB 1.441 30.997 29.700 -0.239 0.000 1.296 428 E HN 0.370 nan 8.360 nan 0.000 0.404 429 P HA 0.043 nan 4.420 nan 0.000 0.274 429 P C -0.456 176.899 177.300 0.092 0.000 1.260 429 P CA -0.150 62.941 63.100 -0.017 0.000 0.793 429 P CB 0.588 32.291 31.700 0.006 0.000 1.048 430 Q N -0.031 119.864 119.800 0.159 0.000 3.254 430 Q HA 0.199 4.539 4.340 -0.001 0.000 0.315 430 Q C 0.093 176.357 176.000 0.440 0.000 1.405 430 Q CA -0.053 55.946 55.803 0.328 0.000 0.966 430 Q CB -0.374 28.490 28.738 0.211 0.000 1.706 430 Q HN 0.429 nan 8.270 nan 0.000 0.525 431 S N -0.459 115.403 115.700 0.270 0.000 2.685 431 S HA 0.596 5.066 4.470 -0.001 0.000 0.282 431 S C -1.518 172.840 174.600 -0.402 0.000 1.159 431 S CA -0.879 57.306 58.200 -0.025 0.000 0.833 431 S CB 1.587 64.799 63.200 0.021 0.000 1.151 431 S HN 0.317 nan 8.310 nan 0.000 0.485 432 Y N 0.055 120.030 120.300 -0.542 0.000 2.354 432 Y HA 0.630 5.180 4.550 -0.000 0.000 0.330 432 Y C -1.239 174.582 175.900 -0.133 0.000 1.011 432 Y CA -1.855 56.031 58.100 -0.357 0.000 1.099 432 Y CB 1.360 39.489 38.460 -0.552 0.000 1.179 432 Y HN 1.096 nan 8.280 nan 0.000 0.442 433 C N 10.595 129.805 119.300 -0.150 0.000 2.225 433 C HA 0.627 5.087 4.460 -0.001 0.000 0.323 433 C C -2.392 172.420 174.990 -0.297 0.000 1.164 433 C CA -2.230 56.652 59.018 -0.225 0.000 1.565 433 C CB -0.549 27.156 27.740 -0.059 0.000 2.124 433 C HN 0.743 nan 8.230 nan 0.000 0.461 434 P HA 0.060 nan 4.420 nan 0.000 0.271 434 P C 0.048 177.373 177.300 0.041 0.000 1.233 434 P CA -0.030 62.928 63.100 -0.236 0.000 0.789 434 P CB 0.403 31.968 31.700 -0.224 0.000 0.951 435 M N 1.791 121.466 119.600 0.126 0.000 2.249 435 M HA 0.002 4.482 4.480 -0.001 0.000 0.340 435 M C 0.369 176.631 176.300 -0.063 0.000 1.166 435 M CA 0.109 55.461 55.300 0.088 0.000 1.115 435 M CB 0.031 32.664 32.600 0.054 0.000 1.606 435 M HN 0.456 nan 8.290 nan 0.000 0.448 436 H N 2.799 121.854 119.070 -0.025 0.000 2.610 436 H HA 0.280 4.835 4.556 -0.001 0.000 0.336 436 H C -1.536 173.500 175.328 -0.487 0.000 1.087 436 H CA 0.120 56.043 56.048 -0.208 0.000 1.405 436 H CB 0.458 30.079 29.762 -0.235 0.000 1.460 436 H HN 0.649 nan 8.280 nan 0.000 0.538 437 H N 3.531 122.147 119.070 -0.758 0.000 2.529 437 H HA 0.091 4.646 4.556 -0.001 0.000 0.348 437 H C 0.698 175.585 175.328 -0.735 0.000 1.079 437 H CA -0.714 54.957 56.048 -0.629 0.000 1.198 437 H CB 1.901 31.214 29.762 -0.747 0.000 1.521 437 H HN 0.697 nan 8.280 nan 0.000 0.514 438 Q N 2.606 122.234 119.800 -0.287 0.000 2.135 438 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 438 Q C 0.760 176.711 176.000 -0.082 0.000 0.981 438 Q CA 2.075 57.802 55.803 -0.126 0.000 0.856 438 Q CB -0.143 28.587 28.738 -0.013 0.000 0.902 438 Q HN 0.876 nan 8.270 nan 0.000 0.425 439 D N 0.631 121.000 120.400 -0.052 0.000 2.162 439 D HA -0.113 4.527 4.640 -0.001 0.000 0.205 439 D C 0.739 177.068 176.300 0.049 0.000 0.964 439 D CA 0.843 54.852 54.000 0.014 0.000 0.847 439 D CB -0.326 40.513 40.800 0.065 0.000 0.988 439 D HN 0.564 nan 8.370 nan 0.000 0.480 440 H N -1.314 117.745 119.070 -0.019 0.000 2.600 440 H HA 0.598 5.153 4.556 -0.001 0.000 0.357 440 H C -0.447 174.876 175.328 -0.008 0.000 1.106 440 H CA -0.939 55.097 56.048 -0.020 0.000 1.193 440 H CB 1.198 30.934 29.762 -0.042 0.000 1.594 440 H HN 0.045 nan 8.280 nan 0.000 0.526 441 K N 1.661 122.111 120.400 0.083 0.000 2.270 441 K HA 0.467 4.786 4.320 -0.001 0.000 0.276 441 K C 0.415 177.084 176.600 0.115 0.000 1.023 441 K CA 0.150 56.467 56.287 0.050 0.000 0.955 441 K CB 0.307 32.840 32.500 0.055 0.000 0.975 441 K HN 0.952 nan 8.250 nan 0.000 0.471 442 T N -1.630 112.971 114.554 0.079 0.000 2.838 442 T HA 0.786 5.136 4.350 -0.001 0.000 0.292 442 T C -0.772 173.953 174.700 0.042 0.000 1.113 442 T CA -0.194 61.956 62.100 0.083 0.000 1.008 442 T CB 1.408 70.338 68.868 0.103 0.000 1.259 442 T HN 0.999 nan 8.240 nan 0.000 0.520 443 E N 0.037 120.240 120.200 0.004 0.000 2.409 443 E HA 0.491 4.841 4.350 -0.001 0.000 0.280 443 E C -1.497 175.063 176.600 -0.066 0.000 1.079 443 E CA -1.219 55.172 56.400 -0.015 0.000 0.840 443 E CB 0.897 30.599 29.700 0.003 0.000 1.309 443 E HN 0.625 nan 8.360 nan 0.000 0.447 444 L N 1.795 122.982 121.223 -0.059 0.000 2.628 444 L HA 0.123 4.463 4.340 -0.001 0.000 0.274 444 L C -0.968 175.869 176.870 -0.054 0.000 1.209 444 L CA 0.575 55.367 54.840 -0.080 0.000 0.930 444 L CB 0.026 42.063 42.059 -0.035 0.000 1.183 444 L HN 0.428 nan 8.230 nan 0.000 0.492 445 L N 6.943 128.120 121.223 -0.076 0.000 2.325 445 L HA 0.694 5.033 4.340 -0.001 0.000 0.279 445 L C 0.174 177.104 176.870 0.100 0.000 1.054 445 L CA -0.673 54.189 54.840 0.037 0.000 0.804 445 L CB 1.178 43.302 42.059 0.109 0.000 1.200 445 L HN 0.757 nan 8.230 nan 0.000 0.436 446 R N 1.844 122.440 120.500 0.161 0.000 2.826 446 R HA 0.870 5.209 4.340 -0.001 0.000 0.269 446 R C -1.432 174.973 176.300 0.175 0.000 1.031 446 R CA -0.813 55.417 56.100 0.216 0.000 0.900 446 R CB 1.382 31.769 30.300 0.144 0.000 1.318 446 R HN 0.714 nan 8.270 nan 0.000 0.447 447 C N -1.626 117.760 119.300 0.144 0.000 3.293 447 C HA 0.781 5.241 4.460 -0.001 0.000 0.362 447 C C -1.034 173.991 174.990 0.058 0.000 1.539 447 C CA -1.140 57.928 59.018 0.083 0.000 1.201 447 C CB 1.630 29.407 27.740 0.062 0.000 1.770 447 C HN 0.854 nan 8.230 nan 0.000 0.440 448 R N 0.000 120.520 120.500 0.033 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 448 R CA 0.000 56.114 56.100 0.023 0.000 0.921 448 R CB 0.000 30.313 30.300 0.021 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535