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 3ilq_1_C DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YXXXASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSX XXXXXXXRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.437 175.510 -0.122 0.000 1.280 7 N CA 0.000 53.006 53.050 -0.074 0.000 0.885 7 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 8 Y N 1.159 121.467 120.300 0.014 0.000 2.496 8 Y HA 0.081 4.631 4.550 0.001 0.000 0.334 8 Y C 1.256 177.211 175.900 0.090 0.000 1.080 8 Y CA 0.531 58.672 58.100 0.068 0.000 1.355 8 Y CB 0.554 39.065 38.460 0.084 0.000 1.193 8 Y HN 0.073 nan 8.280 nan 0.000 0.523 9 T N 5.663 120.369 114.554 0.253 0.000 2.743 9 T HA 0.208 4.559 4.350 0.001 0.000 0.293 9 T C -0.874 174.074 174.700 0.412 0.000 0.945 9 T CA -0.464 61.805 62.100 0.281 0.000 1.030 9 T CB 0.058 69.040 68.868 0.191 0.000 0.912 9 T HN 0.367 nan 8.240 nan 0.000 0.483 10 F N 4.533 124.642 119.950 0.265 0.000 2.385 10 F HA 0.499 5.027 4.527 0.002 0.000 0.360 10 F C 0.232 176.210 175.800 0.297 0.000 1.122 10 F CA -1.049 57.111 58.000 0.266 0.000 1.090 10 F CB 0.480 39.593 39.000 0.188 0.000 1.150 10 F HN 0.380 nan 8.300 nan 0.000 0.472 11 R N 5.772 126.182 120.500 -0.149 0.000 2.393 11 R HA 0.497 4.837 4.340 0.001 0.000 0.315 11 R C -1.464 174.707 176.300 -0.215 0.000 0.952 11 R CA -0.753 55.353 56.100 0.009 0.000 0.842 11 R CB 1.300 31.740 30.300 0.233 0.000 1.163 11 R HN 0.580 nan 8.270 nan 0.000 0.450 12 C N 4.884 124.064 119.300 -0.201 0.000 2.273 12 C HA 0.473 4.934 4.460 0.001 0.000 0.328 12 C C 0.068 175.078 174.990 0.033 0.000 1.275 12 C CA -0.769 58.170 59.018 -0.133 0.000 1.704 12 C CB -0.301 27.338 27.740 -0.168 0.000 2.326 12 C HN 0.631 nan 8.230 nan 0.000 0.517 13 L N 4.079 125.356 121.223 0.091 0.000 2.319 13 L HA 0.538 4.879 4.340 0.001 0.000 0.281 13 L C -0.105 176.827 176.870 0.104 0.000 1.005 13 L CA -0.122 54.802 54.840 0.141 0.000 0.828 13 L CB 0.978 43.168 42.059 0.219 0.000 1.227 13 L HN 0.689 nan 8.230 nan 0.000 0.415 14 Q N 4.210 124.065 119.800 0.092 0.000 2.282 14 Q HA 0.664 5.004 4.340 0.001 0.000 0.260 14 Q C -1.400 174.645 176.000 0.075 0.000 0.964 14 Q CA -0.711 55.124 55.803 0.054 0.000 0.880 14 Q CB 1.999 30.746 28.738 0.015 0.000 1.286 14 Q HN 0.638 nan 8.270 nan 0.000 0.445 15 M N 2.378 122.012 119.600 0.057 0.000 2.142 15 M HA 0.375 4.855 4.480 0.001 0.000 0.299 15 M C -1.226 175.113 176.300 0.066 0.000 0.960 15 M CA -0.358 54.995 55.300 0.089 0.000 0.920 15 M CB 2.364 35.018 32.600 0.090 0.000 1.541 15 M HN 0.402 nan 8.290 nan 0.000 0.429 16 S N 1.404 117.193 115.700 0.149 0.000 2.519 16 S HA 0.656 5.126 4.470 0.001 0.000 0.309 16 S C -0.688 174.049 174.600 0.228 0.000 1.100 16 S CA -0.821 57.470 58.200 0.152 0.000 1.059 16 S CB 1.717 65.175 63.200 0.431 0.000 1.008 16 S HN 0.604 nan 8.310 nan 0.000 0.478 17 S N 2.587 118.327 115.700 0.066 0.000 2.478 17 S HA 0.631 5.102 4.470 0.001 0.000 0.312 17 S C -1.134 173.520 174.600 0.091 0.000 1.094 17 S CA -0.577 57.748 58.200 0.209 0.000 1.081 17 S CB 0.317 63.669 63.200 0.254 0.000 1.007 17 S HN 0.534 nan 8.310 nan 0.000 0.475 18 F N 1.605 121.747 119.950 0.320 0.000 2.402 18 F HA 0.552 5.079 4.527 -0.000 0.000 0.355 18 F C 0.950 176.951 175.800 0.335 0.000 1.123 18 F CA -0.900 57.311 58.000 0.352 0.000 1.021 18 F CB 1.316 40.594 39.000 0.465 0.000 1.160 18 F HN 0.727 nan 8.300 nan 0.000 0.451 19 A N 3.191 126.233 122.820 0.370 0.000 1.887 19 A HA 0.186 4.506 4.320 0.001 0.000 0.212 19 A C 0.429 177.924 177.584 -0.149 0.000 1.198 19 A CA 1.255 53.348 52.037 0.093 0.000 0.628 19 A CB -0.294 18.609 19.000 -0.162 0.000 0.847 19 A HN 0.817 nan 8.150 nan 0.000 0.449 20 N N -2.700 115.685 118.700 -0.525 0.000 3.378 20 N HA 0.323 5.064 4.740 0.001 0.000 0.294 20 N C -0.855 174.003 175.510 -1.086 0.000 1.544 20 N CA -0.956 51.551 53.050 -0.906 0.000 0.872 20 N CB 0.201 38.522 38.487 -0.277 0.000 1.670 20 N HN 0.094 nan 8.380 nan 0.000 0.551 21 R N 0.243 120.420 120.500 -0.537 0.000 2.547 21 R HA 0.027 4.367 4.340 0.001 0.000 0.269 21 R C 0.223 176.466 176.300 -0.096 0.000 0.968 21 R CA 1.388 57.406 56.100 -0.137 0.000 1.101 21 R CB -0.231 30.067 30.300 -0.005 0.000 0.898 21 R HN 0.972 nan 8.270 nan 0.000 0.416 22 S N 0.230 115.923 115.700 -0.012 0.000 3.420 22 S HA -0.240 4.230 4.470 0.001 0.000 0.367 22 S C -0.474 174.152 174.600 0.044 0.000 1.063 22 S CA 1.435 59.638 58.200 0.006 0.000 1.073 22 S CB -1.332 61.873 63.200 0.008 0.000 0.905 22 S HN 0.699 nan 8.310 nan 0.000 0.485 23 W N 1.192 122.401 121.300 -0.150 0.000 2.647 23 W HA 0.641 5.302 4.660 0.001 0.000 0.328 23 W C -0.330 176.088 176.519 -0.169 0.000 1.018 23 W CA 0.440 57.700 57.345 -0.142 0.000 1.245 23 W CB 1.662 31.041 29.460 -0.134 0.000 1.356 23 W HN 0.762 nan 8.180 nan 0.000 0.443 24 S N 4.966 120.304 115.700 -0.603 0.000 2.615 24 S HA 0.861 5.331 4.470 0.001 0.000 0.269 24 S C -1.250 172.735 174.600 -1.024 0.000 1.161 24 S CA -1.243 56.540 58.200 -0.695 0.000 0.817 24 S CB 2.235 64.957 63.200 -0.797 0.000 1.131 24 S HN 0.747 nan 8.310 nan 0.000 0.467 25 R N -0.192 119.845 120.500 -0.772 0.000 2.680 25 R HA 0.764 5.105 4.340 0.001 0.000 0.269 25 R C -1.716 174.351 176.300 -0.388 0.000 1.026 25 R CA -0.851 54.902 56.100 -0.577 0.000 0.889 25 R CB 1.391 31.368 30.300 -0.539 0.000 1.241 25 R HN 0.563 nan 8.270 nan 0.000 0.463 26 T N 1.095 115.450 114.554 -0.332 0.000 2.848 26 T HA 0.432 4.783 4.350 0.001 0.000 0.285 26 T C -1.403 173.131 174.700 -0.276 0.000 0.995 26 T CA -0.666 61.282 62.100 -0.253 0.000 0.970 26 T CB 1.301 70.010 68.868 -0.265 0.000 0.976 26 T HN 0.479 nan 8.240 nan 0.000 0.441 27 D N 1.541 121.840 120.400 -0.168 0.000 2.738 27 D HA 0.588 5.228 4.640 0.001 0.000 0.237 27 D C -0.812 175.459 176.300 -0.048 0.000 1.123 27 D CA -0.474 53.447 54.000 -0.131 0.000 0.856 27 D CB 2.446 43.208 40.800 -0.063 0.000 1.552 27 D HN 0.377 nan 8.370 nan 0.000 0.480 28 S N 0.140 115.844 115.700 0.008 0.000 2.570 28 S HA 0.757 5.227 4.470 0.001 0.000 0.286 28 S C -0.387 174.262 174.600 0.083 0.000 1.099 28 S CA -0.773 57.469 58.200 0.070 0.000 0.913 28 S CB 2.251 65.521 63.200 0.116 0.000 1.085 28 S HN 0.383 nan 8.310 nan 0.000 0.480 29 V N -0.892 119.059 119.914 0.061 0.000 3.007 29 V HA 0.945 5.065 4.120 0.001 0.000 0.311 29 V C -1.151 174.892 176.094 -0.084 0.000 1.120 29 V CA -0.782 61.497 62.300 -0.036 0.000 0.980 29 V CB 1.581 33.382 31.823 -0.035 0.000 1.033 29 V HN 0.599 nan 8.190 nan 0.000 0.429 30 V N 1.937 121.711 119.914 -0.234 0.000 2.656 30 V HA 0.612 4.733 4.120 0.001 0.000 0.307 30 V C -1.309 174.596 176.094 -0.314 0.000 1.051 30 V CA -0.337 61.859 62.300 -0.174 0.000 0.893 30 V CB 1.943 33.771 31.823 0.008 0.000 0.999 30 V HN 1.006 nan 8.190 nan 0.000 0.426 31 W N 4.334 125.609 121.300 -0.040 0.000 2.702 31 W HA 0.748 5.410 4.660 0.002 0.000 0.331 31 W C -0.797 175.803 176.519 0.135 0.000 1.049 31 W CA -0.641 56.746 57.345 0.070 0.000 1.230 31 W CB 1.944 31.451 29.460 0.079 0.000 1.408 31 W HN 0.397 nan 8.180 nan 0.000 0.492 32 L N 4.310 125.851 121.223 0.530 0.000 2.318 32 L HA 0.770 5.111 4.340 0.001 0.000 0.277 32 L C 0.634 177.846 176.870 0.571 0.000 1.008 32 L CA 0.640 55.823 54.840 0.571 0.000 0.846 32 L CB 0.347 42.742 42.059 0.560 0.000 1.220 32 L HN 0.782 nan 8.230 nan 0.000 0.423 33 G N 4.502 113.618 108.800 0.526 0.000 2.622 33 G HA2 -0.409 3.551 3.960 0.001 0.000 0.307 33 G HA3 -0.409 3.551 3.960 0.001 0.000 0.307 33 G C 0.315 175.466 174.900 0.419 0.000 1.226 33 G CA 0.636 45.993 45.100 0.427 0.000 0.997 33 G HN 0.958 nan 8.290 nan 0.000 0.551 34 D N 0.798 121.475 120.400 0.462 0.000 2.342 34 D HA 0.315 4.956 4.640 0.001 0.000 0.221 34 D C 0.885 177.580 176.300 0.659 0.000 1.101 34 D CA 0.078 54.374 54.000 0.493 0.000 0.837 34 D CB -0.159 41.003 40.800 0.603 0.000 0.938 34 D HN 0.548 nan 8.370 nan 0.000 0.508 35 L N 0.607 122.230 121.223 0.667 0.000 2.313 35 L HA 0.346 4.687 4.340 0.001 0.000 0.283 35 L C 0.218 177.303 176.870 0.358 0.000 1.013 35 L CA -0.946 54.192 54.840 0.497 0.000 0.816 35 L CB 2.138 44.436 42.059 0.399 0.000 1.236 35 L HN -0.048 nan 8.230 nan 0.000 0.419 36 Q N 1.191 120.944 119.800 -0.079 0.000 2.297 36 Q HA 0.098 4.438 4.340 0.001 0.000 0.267 36 Q C 0.595 176.356 176.000 -0.398 0.000 1.006 36 Q CA 0.078 55.481 55.803 -0.666 0.000 0.896 36 Q CB 1.135 29.268 28.738 -1.008 0.000 1.186 36 Q HN 0.827 nan 8.270 nan 0.000 0.392 37 T N -0.098 114.255 114.554 -0.334 0.000 3.000 37 T HA 0.176 4.526 4.350 0.001 0.000 0.248 37 T C -0.161 174.153 174.700 -0.643 0.000 1.034 37 T CA 0.142 61.975 62.100 -0.445 0.000 1.060 37 T CB 0.190 68.964 68.868 -0.157 0.000 0.983 37 T HN 0.659 nan 8.240 nan 0.000 0.482 38 H N 0.740 119.706 119.070 -0.173 0.000 3.012 38 H HA 0.737 5.293 4.556 0.000 0.000 0.367 38 H C -0.627 174.636 175.328 -0.109 0.000 1.211 38 H CA -1.167 54.851 56.048 -0.051 0.000 1.139 38 H CB 1.537 31.351 29.762 0.086 0.000 1.838 38 H HN 0.361 nan 8.280 nan 0.000 0.550 39 R N 0.733 121.287 120.500 0.090 0.000 2.795 39 R HA 0.576 4.916 4.340 0.001 0.000 0.275 39 R C -1.817 174.612 176.300 0.214 0.000 0.981 39 R CA -1.029 55.120 56.100 0.082 0.000 0.917 39 R CB 2.064 32.374 30.300 0.016 0.000 1.202 39 R HN 0.570 nan 8.270 nan 0.000 0.469 40 W N 2.618 123.905 121.300 -0.021 0.000 2.604 40 W HA 0.359 5.019 4.660 0.001 0.000 0.302 40 W C -1.072 175.427 176.519 -0.033 0.000 1.013 40 W CA -0.949 56.381 57.345 -0.025 0.000 1.338 40 W CB 1.707 31.140 29.460 -0.046 0.000 1.233 40 W HN 0.694 nan 8.180 nan 0.000 0.390 41 S N 3.248 119.023 115.700 0.124 0.000 2.576 41 S HA 0.000 4.471 4.470 0.001 0.000 0.276 41 S C 1.491 175.950 174.600 -0.235 0.000 1.339 41 S CA 0.061 58.230 58.200 -0.051 0.000 1.039 41 S CB 0.636 63.840 63.200 0.006 0.000 0.902 41 S HN 0.620 nan 8.310 nan 0.000 0.516 42 N N 2.946 121.488 118.700 -0.262 0.000 2.192 42 N HA -0.172 4.568 4.740 0.001 0.000 0.188 42 N C 0.443 175.818 175.510 -0.224 0.000 1.013 42 N CA 1.744 54.600 53.050 -0.322 0.000 0.863 42 N CB -0.305 38.001 38.487 -0.301 0.000 0.990 42 N HN 0.630 nan 8.380 nan 0.000 0.430 43 D N -0.048 120.272 120.400 -0.133 0.000 2.310 43 D HA -0.045 4.596 4.640 0.001 0.000 0.212 43 D C 0.502 176.788 176.300 -0.024 0.000 0.965 43 D CA 0.478 54.434 54.000 -0.074 0.000 0.879 43 D CB -0.115 40.659 40.800 -0.044 0.000 0.921 43 D HN 0.129 nan 8.370 nan 0.000 0.510 44 S N -0.546 115.165 115.700 0.018 0.000 2.462 44 S HA 0.510 4.981 4.470 0.001 0.000 0.294 44 S C 1.057 175.814 174.600 0.262 0.000 1.144 44 S CA -0.397 57.884 58.200 0.135 0.000 1.088 44 S CB 1.654 64.982 63.200 0.213 0.000 1.009 44 S HN 0.077 nan 8.310 nan 0.000 0.484 45 A N 3.914 126.856 122.820 0.202 0.000 1.972 45 A HA 0.133 4.454 4.320 0.001 0.000 0.219 45 A C 1.287 179.065 177.584 0.323 0.000 1.169 45 A CA 1.604 53.783 52.037 0.237 0.000 0.635 45 A CB -0.914 18.154 19.000 0.113 0.000 0.810 45 A HN 0.973 nan 8.150 nan 0.000 0.446 46 T N -3.015 111.657 114.554 0.197 0.000 2.932 46 T HA 0.666 5.017 4.350 0.001 0.000 0.289 46 T C -0.294 174.249 174.700 -0.262 0.000 1.039 46 T CA -0.762 61.296 62.100 -0.071 0.000 1.024 46 T CB 1.255 70.084 68.868 -0.064 0.000 1.090 46 T HN 0.120 nan 8.240 nan 0.000 0.496 47 I N 2.649 122.885 120.570 -0.558 0.000 2.533 47 I HA 0.180 4.351 4.170 0.001 0.000 0.284 47 I C 0.659 176.722 176.117 -0.089 0.000 1.109 47 I CA -0.111 60.939 61.300 -0.417 0.000 1.412 47 I CB 0.795 38.591 38.000 -0.341 0.000 1.396 47 I HN 0.657 nan 8.210 nan 0.000 0.543 48 S N 6.292 121.989 115.700 -0.005 0.000 2.562 48 S HA 0.443 4.914 4.470 0.001 0.000 0.275 48 S C -0.297 174.335 174.600 0.054 0.000 1.281 48 S CA -0.584 57.577 58.200 -0.065 0.000 1.045 48 S CB 0.507 63.697 63.200 -0.016 0.000 0.962 48 S HN 0.184 nan 8.310 nan 0.000 0.503 49 F N 2.062 121.935 119.950 -0.129 0.000 2.412 49 F HA 0.293 4.820 4.527 0.000 0.000 0.348 49 F C 1.859 177.464 175.800 -0.325 0.000 1.102 49 F CA -1.306 56.500 58.000 -0.324 0.000 1.196 49 F CB 0.465 39.258 39.000 -0.345 0.000 1.144 49 F HN 0.666 nan 8.300 nan 0.000 0.541 50 T N -1.248 113.152 114.554 -0.256 0.000 3.085 50 T HA 0.298 4.648 4.350 0.001 0.000 0.264 50 T C 0.279 174.732 174.700 -0.411 0.000 1.019 50 T CA -0.206 61.725 62.100 -0.282 0.000 0.910 50 T CB -0.004 68.698 68.868 -0.277 0.000 1.059 50 T HN 0.226 nan 8.240 nan 0.000 0.542 51 K N 1.175 121.216 120.400 -0.598 0.000 2.477 51 K HA 0.446 4.767 4.320 0.001 0.000 0.255 51 K C -2.564 173.631 176.600 -0.674 0.000 0.952 51 K CA -2.318 53.481 56.287 -0.812 0.000 0.826 51 K CB 1.859 33.327 32.500 -1.720 0.000 1.331 51 K HN -0.312 nan 8.250 nan 0.000 0.437 52 P HA -0.090 nan 4.420 nan 0.000 0.221 52 P C 0.509 177.653 177.300 -0.260 0.000 1.145 52 P CA 1.187 64.145 63.100 -0.237 0.000 0.795 52 P CB 0.109 31.787 31.700 -0.037 0.000 0.775 53 W N -2.788 118.335 121.300 -0.295 0.000 3.123 53 W HA 0.424 5.085 4.660 0.000 0.000 0.383 53 W C 0.298 176.535 176.519 -0.469 0.000 1.102 53 W CA -0.245 56.899 57.345 -0.335 0.000 1.865 53 W CB -1.242 28.069 29.460 -0.249 0.000 1.111 53 W HN -0.182 nan 8.180 nan 0.000 0.621 54 S N 1.188 116.364 115.700 -0.873 0.000 2.547 54 S HA -0.210 4.261 4.470 0.001 0.000 0.235 54 S C 1.640 175.728 174.600 -0.853 0.000 0.980 54 S CA 1.173 58.776 58.200 -0.994 0.000 0.941 54 S CB -0.190 62.215 63.200 -1.325 0.000 0.763 54 S HN 0.396 nan 8.310 nan 0.000 0.532 55 Q N 0.299 119.520 119.800 -0.964 0.000 2.360 55 Q HA 0.233 4.573 4.340 0.001 0.000 0.202 55 Q C 1.373 177.304 176.000 -0.115 0.000 0.915 55 Q CA 0.360 55.767 55.803 -0.660 0.000 0.943 55 Q CB -0.048 28.254 28.738 -0.728 0.000 1.064 55 Q HN 0.511 nan 8.270 nan 0.000 0.511 56 G N 1.796 110.473 108.800 -0.205 0.000 2.591 56 G HA2 -0.326 3.635 3.960 0.001 0.000 0.298 56 G HA3 -0.326 3.635 3.960 0.001 0.000 0.298 56 G C 0.272 175.117 174.900 -0.092 0.000 1.195 56 G CA 0.418 45.399 45.100 -0.199 0.000 0.989 56 G HN 0.297 nan 8.290 nan 0.000 0.551 57 K N 0.750 121.122 120.400 -0.047 0.000 2.440 57 K HA 0.408 4.729 4.320 0.001 0.000 0.206 57 K C 0.744 177.384 176.600 0.067 0.000 1.025 57 K CA -0.091 56.194 56.287 -0.004 0.000 1.135 57 K CB 0.043 32.529 32.500 -0.023 0.000 0.856 57 K HN 0.431 nan 8.250 nan 0.000 0.502 58 L N 2.286 123.595 121.223 0.143 0.000 2.349 58 L HA 0.139 4.479 4.340 0.001 0.000 0.275 58 L C 0.994 177.958 176.870 0.157 0.000 1.115 58 L CA -0.274 54.687 54.840 0.203 0.000 0.820 58 L CB 1.029 43.310 42.059 0.370 0.000 1.135 58 L HN 0.103 nan 8.230 nan 0.000 0.445 59 S N 1.872 117.654 115.700 0.137 0.000 2.589 59 S HA 0.062 4.532 4.470 0.001 0.000 0.265 59 S C 0.987 175.690 174.600 0.172 0.000 1.342 59 S CA -0.681 57.589 58.200 0.116 0.000 1.005 59 S CB 0.737 63.987 63.200 0.084 0.000 0.909 59 S HN 0.593 nan 8.310 nan 0.000 0.555 60 N N 1.788 120.575 118.700 0.144 0.000 2.104 60 N HA -0.157 4.583 4.740 0.001 0.000 0.190 60 N C 2.430 178.053 175.510 0.189 0.000 1.024 60 N CA 1.846 55.007 53.050 0.184 0.000 0.853 60 N CB -1.295 37.267 38.487 0.125 0.000 1.008 60 N HN 0.906 nan 8.380 nan 0.000 0.424 61 Q N 1.392 121.263 119.800 0.118 0.000 2.046 61 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 61 Q C 2.030 178.072 176.000 0.070 0.000 0.975 61 Q CA 1.192 57.039 55.803 0.074 0.000 0.836 61 Q CB -0.748 28.015 28.738 0.041 0.000 0.896 61 Q HN 0.304 nan 8.270 nan 0.000 0.428 62 Q N -1.102 118.755 119.800 0.095 0.000 2.124 62 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 62 Q C 1.905 177.967 176.000 0.103 0.000 0.977 62 Q CA 1.296 57.146 55.803 0.077 0.000 0.850 62 Q CB -0.422 28.372 28.738 0.094 0.000 0.901 62 Q HN 0.905 nan 8.270 nan 0.000 0.429 63 W N 1.573 122.891 121.300 0.029 0.000 2.358 63 W HA -0.220 4.441 4.660 0.000 0.000 0.303 63 W C 1.371 177.901 176.519 0.019 0.000 1.208 63 W CA 1.542 58.914 57.345 0.044 0.000 1.274 63 W CB 0.216 29.757 29.460 0.135 0.000 1.138 63 W HN 0.182 nan 8.180 nan 0.000 0.515 64 E N 0.634 120.831 120.200 -0.006 0.000 2.077 64 E HA -0.207 4.144 4.350 0.001 0.000 0.193 64 E C 2.146 178.642 176.600 -0.173 0.000 0.989 64 E CA 1.980 58.318 56.400 -0.103 0.000 0.800 64 E CB -0.263 29.442 29.700 0.009 0.000 0.746 64 E HN 0.214 nan 8.360 nan 0.000 0.452 65 K N -0.296 120.016 120.400 -0.147 0.000 2.057 65 K HA -0.122 4.198 4.320 0.001 0.000 0.206 65 K C 2.110 178.589 176.600 -0.203 0.000 1.050 65 K CA 1.060 57.256 56.287 -0.151 0.000 0.935 65 K CB -0.243 32.181 32.500 -0.127 0.000 0.715 65 K HN 0.108 nan 8.250 nan 0.000 0.439 66 L N 1.841 122.878 121.223 -0.310 0.000 2.141 66 L HA -0.171 4.169 4.340 0.001 0.000 0.209 66 L C 2.484 179.081 176.870 -0.456 0.000 1.094 66 L CA 1.622 56.211 54.840 -0.420 0.000 0.763 66 L CB -0.419 41.371 42.059 -0.449 0.000 0.908 66 L HN 0.183 nan 8.230 nan 0.000 0.437 67 Q N -1.438 118.013 119.800 -0.582 0.000 2.016 67 Q HA -0.284 4.056 4.340 0.001 0.000 0.200 67 Q C 2.376 178.245 176.000 -0.220 0.000 0.978 67 Q CA 1.670 57.170 55.803 -0.506 0.000 0.833 67 Q CB -0.430 27.919 28.738 -0.648 0.000 0.895 67 Q HN 0.704 nan 8.270 nan 0.000 0.427 68 H N 0.484 119.416 119.070 -0.230 0.000 2.353 68 H HA -0.194 4.363 4.556 0.001 0.000 0.298 68 H C 1.974 177.253 175.328 -0.083 0.000 1.103 68 H CA 1.954 57.932 56.048 -0.116 0.000 1.293 68 H CB -0.240 29.461 29.762 -0.102 0.000 1.372 68 H HN 0.411 nan 8.280 nan 0.000 0.501 69 M N -0.318 119.266 119.600 -0.027 0.000 2.117 69 M HA -0.186 4.294 4.480 0.001 0.000 0.262 69 M C 1.795 178.024 176.300 -0.119 0.000 1.065 69 M CA 1.632 56.857 55.300 -0.125 0.000 1.114 69 M CB -0.364 32.062 32.600 -0.290 0.000 1.361 69 M HN 0.122 nan 8.290 nan 0.000 0.408 70 F N 1.073 120.984 119.950 -0.065 0.000 2.216 70 F HA -0.180 4.347 4.527 0.001 0.000 0.300 70 F C 2.515 178.506 175.800 0.318 0.000 1.085 70 F CA 1.432 59.474 58.000 0.069 0.000 1.326 70 F CB -0.804 38.087 39.000 -0.181 0.000 1.027 70 F HN 0.303 nan 8.300 nan 0.000 0.497 71 Q N -0.521 119.455 119.800 0.292 0.000 2.079 71 Q HA -0.128 4.212 4.340 0.001 0.000 0.200 71 Q C 2.380 178.476 176.000 0.159 0.000 0.974 71 Q CA 1.529 57.526 55.803 0.322 0.000 0.840 71 Q CB -0.347 28.446 28.738 0.091 0.000 0.898 71 Q HN 0.239 nan 8.270 nan 0.000 0.430 72 V N 0.186 120.099 119.914 -0.001 0.000 2.358 72 V HA -0.269 3.852 4.120 0.001 0.000 0.246 72 V C 1.904 178.068 176.094 0.116 0.000 1.047 72 V CA 1.835 64.128 62.300 -0.010 0.000 1.035 72 V CB -0.678 31.090 31.823 -0.091 0.000 0.658 72 V HN 0.410 nan 8.190 nan 0.000 0.452 73 Y N 1.632 121.992 120.300 0.100 0.000 2.097 73 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 73 Y C 2.778 178.812 175.900 0.223 0.000 1.152 73 Y CA 2.387 60.589 58.100 0.171 0.000 1.136 73 Y CB -0.416 38.177 38.460 0.223 0.000 0.975 73 Y HN 0.075 nan 8.280 nan 0.000 0.498 74 R N -0.143 120.411 120.500 0.090 0.000 2.103 74 R HA -0.170 4.171 4.340 0.001 0.000 0.242 74 R C 2.022 178.272 176.300 -0.084 0.000 1.142 74 R CA 2.112 58.146 56.100 -0.110 0.000 0.960 74 R CB -0.575 29.665 30.300 -0.100 0.000 0.858 74 R HN 0.395 nan 8.270 nan 0.000 0.439 75 V N 0.059 119.960 119.914 -0.022 0.000 2.270 75 V HA -0.221 3.900 4.120 0.001 0.000 0.245 75 V C 2.271 178.352 176.094 -0.021 0.000 1.043 75 V CA 2.117 64.405 62.300 -0.021 0.000 1.014 75 V CB -0.443 31.374 31.823 -0.010 0.000 0.645 75 V HN 0.381 nan 8.190 nan 0.000 0.447 76 S N -0.083 115.604 115.700 -0.022 0.000 2.365 76 S HA -0.254 4.216 4.470 0.001 0.000 0.225 76 S C 1.780 176.350 174.600 -0.050 0.000 1.039 76 S CA 2.227 60.415 58.200 -0.021 0.000 1.033 76 S CB -0.570 62.642 63.200 0.019 0.000 0.887 76 S HN 0.602 nan 8.310 nan 0.000 0.447 77 F N 2.423 122.213 119.950 -0.266 0.000 2.069 77 F HA -0.213 4.314 4.527 0.000 0.000 0.298 77 F C 2.487 178.256 175.800 -0.052 0.000 1.113 77 F CA 1.936 59.784 58.000 -0.254 0.000 1.214 77 F CB -1.028 37.645 39.000 -0.546 0.000 0.978 77 F HN 0.101 nan 8.300 nan 0.000 0.474 78 T N 0.974 115.552 114.554 0.041 0.000 2.652 78 T HA -0.272 4.078 4.350 0.001 0.000 0.267 78 T C 2.052 176.773 174.700 0.036 0.000 1.039 78 T CA 1.853 64.030 62.100 0.129 0.000 1.153 78 T CB -0.465 68.463 68.868 0.100 0.000 0.863 78 T HN 0.302 nan 8.240 nan 0.000 0.428 79 R N 0.931 121.419 120.500 -0.020 0.000 2.083 79 R HA -0.160 4.180 4.340 0.001 0.000 0.237 79 R C 1.937 178.182 176.300 -0.092 0.000 1.137 79 R CA 2.081 58.161 56.100 -0.033 0.000 0.951 79 R CB -0.365 29.918 30.300 -0.029 0.000 0.851 79 R HN 0.265 nan 8.270 nan 0.000 0.434 80 D N 0.445 120.754 120.400 -0.152 0.000 2.123 80 D HA -0.158 4.482 4.640 0.001 0.000 0.196 80 D C 1.879 178.016 176.300 -0.272 0.000 0.992 80 D CA 1.081 54.964 54.000 -0.194 0.000 0.833 80 D CB -0.088 40.588 40.800 -0.207 0.000 0.954 80 D HN 0.244 nan 8.370 nan 0.000 0.455 81 I N 0.817 121.133 120.570 -0.422 0.000 2.286 81 I HA -0.161 4.009 4.170 0.001 0.000 0.245 81 I C 2.258 178.129 176.117 -0.411 0.000 1.104 81 I CA 1.023 61.988 61.300 -0.557 0.000 1.397 81 I CB -0.997 36.401 38.000 -1.004 0.000 1.072 81 I HN 0.098 nan 8.210 nan 0.000 0.417 82 Q N 0.069 119.733 119.800 -0.226 0.000 2.124 82 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 82 Q C 2.136 178.099 176.000 -0.061 0.000 0.977 82 Q CA 1.091 56.871 55.803 -0.037 0.000 0.850 82 Q CB -0.019 28.785 28.738 0.111 0.000 0.901 82 Q HN 0.357 nan 8.270 nan 0.000 0.429 83 E N 0.731 120.879 120.200 -0.087 0.000 2.072 83 E HA -0.159 4.192 4.350 0.001 0.000 0.191 83 E C 1.937 178.471 176.600 -0.110 0.000 0.985 83 E CA 0.622 56.975 56.400 -0.079 0.000 0.801 83 E CB -0.122 29.535 29.700 -0.071 0.000 0.750 83 E HN 0.195 nan 8.360 nan 0.000 0.452 84 L N 0.383 121.514 121.223 -0.154 0.000 2.017 84 L HA -0.161 4.180 4.340 0.001 0.000 0.208 84 L C 2.359 179.103 176.870 -0.210 0.000 1.073 84 L CA 1.367 56.106 54.840 -0.168 0.000 0.745 84 L CB -0.692 41.257 42.059 -0.184 0.000 0.894 84 L HN -0.077 nan 8.230 nan 0.000 0.432 85 V N -0.269 119.486 119.914 -0.266 0.000 2.287 85 V HA -0.355 3.765 4.120 0.001 0.000 0.248 85 V C 2.651 178.612 176.094 -0.222 0.000 1.053 85 V CA 2.203 64.304 62.300 -0.331 0.000 1.027 85 V CB -0.758 30.766 31.823 -0.497 0.000 0.646 85 V HN 0.480 nan 8.190 nan 0.000 0.447 86 K N -0.506 119.815 120.400 -0.131 0.000 2.044 86 K HA -0.241 4.079 4.320 0.001 0.000 0.210 86 K C 2.245 178.793 176.600 -0.086 0.000 1.049 86 K CA 2.268 58.511 56.287 -0.073 0.000 0.927 86 K CB -0.252 32.227 32.500 -0.035 0.000 0.713 86 K HN 0.423 nan 8.250 nan 0.000 0.443 87 M N -0.116 119.426 119.600 -0.097 0.000 2.229 87 M HA -0.144 4.336 4.480 0.001 0.000 0.264 87 M C 1.572 177.806 176.300 -0.110 0.000 1.063 87 M CA 1.335 56.582 55.300 -0.088 0.000 1.114 87 M CB 0.173 32.726 32.600 -0.079 0.000 1.387 87 M HN 0.170 nan 8.290 nan 0.000 0.420 88 M N -0.575 118.927 119.600 -0.164 0.000 2.388 88 M HA 0.067 4.547 4.480 0.001 0.000 0.265 88 M C 0.748 176.933 176.300 -0.191 0.000 1.088 88 M CA 0.298 55.471 55.300 -0.213 0.000 1.134 88 M CB -0.703 31.686 32.600 -0.351 0.000 1.384 88 M HN 0.061 nan 8.290 nan 0.000 0.447 89 S N 2.714 118.315 115.700 -0.164 0.000 2.599 89 S HA 0.004 4.475 4.470 0.001 0.000 0.303 89 S C -1.253 173.288 174.600 -0.099 0.000 1.267 89 S CA -0.417 57.705 58.200 -0.129 0.000 1.055 89 S CB 0.064 63.210 63.200 -0.089 0.000 0.790 89 S HN 0.266 nan 8.310 nan 0.000 0.500 90 P HA 0.243 nan 4.420 nan 0.000 0.262 90 P C 1.040 178.258 177.300 -0.136 0.000 1.304 90 P CA 0.007 63.049 63.100 -0.097 0.000 0.859 90 P CB -0.026 31.637 31.700 -0.061 0.000 1.310 91 K N 0.496 120.792 120.400 -0.173 0.000 2.032 91 K HA -0.100 4.220 4.320 0.001 0.000 0.209 91 K C 1.143 177.561 176.600 -0.304 0.000 1.048 91 K CA 1.280 57.437 56.287 -0.216 0.000 0.927 91 K CB -0.780 31.578 32.500 -0.237 0.000 0.712 91 K HN 0.207 nan 8.250 nan 0.000 0.441 92 E N 0.618 120.570 120.200 -0.413 0.000 2.151 92 E HA 0.472 4.823 4.350 0.001 0.000 0.275 92 E C -1.114 175.294 176.600 -0.321 0.000 0.936 92 E CA -0.017 56.124 56.400 -0.432 0.000 0.777 92 E CB 0.961 30.224 29.700 -0.728 0.000 1.108 92 E HN 0.589 nan 8.360 nan 0.000 0.401 93 D N 2.066 122.336 120.400 -0.216 0.000 2.433 93 D HA 0.510 5.151 4.640 0.001 0.000 0.236 93 D C -0.471 175.749 176.300 -0.135 0.000 1.026 93 D CA -0.671 53.223 54.000 -0.177 0.000 0.884 93 D CB 0.720 41.479 40.800 -0.069 0.000 1.384 93 D HN 0.319 nan 8.370 nan 0.000 0.477 94 Y N 0.713 121.021 120.300 0.013 0.000 2.550 94 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 94 Y C -1.152 174.765 175.900 0.028 0.000 1.245 94 Y CA -0.864 57.265 58.100 0.048 0.000 1.462 94 Y CB 0.520 39.021 38.460 0.068 0.000 1.340 94 Y HN 0.384 nan 8.280 nan 0.000 0.604 95 P HA 0.386 nan 4.420 nan 0.000 0.281 95 P C -1.072 176.362 177.300 0.224 0.000 1.249 95 P CA -0.192 63.075 63.100 0.278 0.000 0.810 95 P CB 1.347 33.139 31.700 0.152 0.000 1.008 96 I N 1.577 122.353 120.570 0.343 0.000 2.545 96 I HA 0.280 4.450 4.170 0.001 0.000 0.292 96 I C 0.029 176.356 176.117 0.349 0.000 1.040 96 I CA -0.605 60.852 61.300 0.261 0.000 1.068 96 I CB 2.223 40.368 38.000 0.242 0.000 1.251 96 I HN 0.132 nan 8.210 nan 0.000 0.424 97 E N 7.190 127.510 120.200 0.200 0.000 2.191 97 E HA 0.558 4.908 4.350 0.001 0.000 0.263 97 E C -0.946 175.826 176.600 0.287 0.000 0.881 97 E CA -0.415 56.129 56.400 0.240 0.000 0.757 97 E CB 2.544 32.317 29.700 0.121 0.000 1.147 97 E HN 0.424 nan 8.360 nan 0.000 0.414 98 I N 2.069 122.890 120.570 0.418 0.000 2.474 98 I HA 0.306 4.476 4.170 0.001 0.000 0.294 98 I C -0.055 176.272 176.117 0.349 0.000 1.005 98 I CA -0.755 60.819 61.300 0.457 0.000 1.113 98 I CB 1.713 40.100 38.000 0.646 0.000 1.289 98 I HN 0.173 nan 8.210 nan 0.000 0.436 99 Q N 5.367 125.352 119.800 0.309 0.000 2.356 99 Q HA 0.663 5.004 4.340 0.001 0.000 0.270 99 Q C -1.410 174.747 176.000 0.261 0.000 1.058 99 Q CA -0.669 55.279 55.803 0.242 0.000 0.802 99 Q CB 3.550 32.413 28.738 0.207 0.000 1.303 99 Q HN 0.493 nan 8.270 nan 0.000 0.444 100 L N 1.161 122.514 121.223 0.215 0.000 2.362 100 L HA 0.616 4.956 4.340 0.001 0.000 0.275 100 L C -1.078 175.924 176.870 0.219 0.000 0.998 100 L CA -0.314 54.673 54.840 0.245 0.000 0.820 100 L CB 2.055 44.245 42.059 0.218 0.000 1.270 100 L HN 0.554 nan 8.230 nan 0.000 0.415 101 S N 3.795 119.655 115.700 0.265 0.000 2.640 101 S HA 0.869 5.339 4.470 0.001 0.000 0.320 101 S C -0.863 173.947 174.600 0.351 0.000 1.097 101 S CA -0.277 58.089 58.200 0.277 0.000 1.092 101 S CB 1.064 64.409 63.200 0.242 0.000 0.988 101 S HN 0.759 nan 8.310 nan 0.000 0.470 102 A N 3.473 126.404 122.820 0.186 0.000 2.393 102 A HA 1.013 5.333 4.320 0.001 0.000 0.306 102 A C 0.407 177.725 177.584 -0.443 0.000 1.050 102 A CA -0.149 51.828 52.037 -0.099 0.000 0.724 102 A CB 1.335 20.320 19.000 -0.025 0.000 1.248 102 A HN 1.519 nan 8.150 nan 0.000 0.424 103 G N -0.675 107.428 108.800 -1.162 0.000 2.452 103 G HA2 0.558 4.519 3.960 0.001 0.000 0.224 103 G HA3 0.558 4.519 3.960 0.001 0.000 0.224 103 G C -0.657 173.774 174.900 -0.782 0.000 1.208 103 G CA 0.397 45.084 45.100 -0.688 0.000 0.946 103 G HN 2.283 nan 8.290 nan 0.000 0.481 104 c N -1.361 117.150 118.600 -0.149 0.000 3.170 104 c HA 0.877 5.447 4.570 0.001 0.000 0.319 104 c C -0.765 173.481 174.090 0.261 0.000 1.260 104 c CA -0.878 55.489 56.329 0.063 0.000 1.374 104 c CB 1.299 43.841 42.510 0.053 0.000 1.739 104 c HN 1.083 nan 8.230 nan 0.000 0.479 105 E N 2.533 122.846 120.200 0.188 0.000 2.176 105 E HA 0.591 4.941 4.350 0.001 0.000 0.267 105 E C -0.576 175.831 176.600 -0.320 0.000 0.893 105 E CA -0.493 55.906 56.400 -0.001 0.000 0.761 105 E CB 0.950 30.629 29.700 -0.034 0.000 1.133 105 E HN 0.686 nan 8.360 nan 0.000 0.409 106 M N 3.139 122.590 119.600 -0.249 0.000 2.342 106 M HA 0.335 4.816 4.480 0.001 0.000 0.332 106 M C -0.753 175.284 176.300 -0.438 0.000 1.166 106 M CA -0.372 54.768 55.300 -0.266 0.000 1.086 106 M CB -0.019 32.560 32.600 -0.035 0.000 1.541 106 M HN 0.468 nan 8.290 nan 0.000 0.462 112 S N -0.134 115.717 115.700 0.250 0.000 2.588 112 S HA 0.842 5.313 4.470 0.001 0.000 0.269 112 S C -1.750 172.999 174.600 0.247 0.000 1.157 112 S CA -0.601 57.705 58.200 0.176 0.000 0.824 112 S CB 2.033 65.264 63.200 0.051 0.000 1.126 112 S HN 0.869 nan 8.310 nan 0.000 0.464 113 E N 0.717 121.057 120.200 0.232 0.000 2.292 113 E HA 0.609 4.959 4.350 0.001 0.000 0.272 113 E C -1.205 175.540 176.600 0.241 0.000 0.881 113 E CA -0.737 55.828 56.400 0.275 0.000 0.754 113 E CB 2.370 32.315 29.700 0.407 0.000 1.201 113 E HN 0.636 nan 8.360 nan 0.000 0.425 114 S N 1.496 117.321 115.700 0.208 0.000 2.621 114 S HA 0.803 5.274 4.470 0.001 0.000 0.302 114 S C -0.694 174.061 174.600 0.258 0.000 1.093 114 S CA -0.777 57.492 58.200 0.114 0.000 1.017 114 S CB 0.684 63.887 63.200 0.006 0.000 1.077 114 S HN 0.440 nan 8.310 nan 0.000 0.517 115 F N -0.134 119.886 119.950 0.116 0.000 2.613 115 F HA 0.814 5.342 4.527 0.002 0.000 0.310 115 F C -1.386 174.442 175.800 0.046 0.000 1.085 115 F CA -1.254 56.778 58.000 0.053 0.000 0.945 115 F CB 1.229 40.095 39.000 -0.223 0.000 1.298 115 F HN 0.467 nan 8.300 nan 0.000 0.455 116 L N 3.668 125.072 121.223 0.303 0.000 2.568 116 L HA 0.497 4.838 4.340 0.001 0.000 0.262 116 L C -1.869 175.354 176.870 0.589 0.000 0.980 116 L CA -0.321 54.709 54.840 0.318 0.000 0.882 116 L CB 0.840 43.020 42.059 0.201 0.000 1.198 116 L HN 0.798 nan 8.230 nan 0.000 0.425 117 H N 3.037 122.341 119.070 0.390 0.000 2.492 117 H HA 0.680 5.237 4.556 0.001 0.000 0.345 117 H C -0.824 174.733 175.328 0.382 0.000 1.136 117 H CA -0.655 55.601 56.048 0.347 0.000 1.202 117 H CB 2.438 32.197 29.762 -0.005 0.000 1.524 117 H HN 0.242 nan 8.280 nan 0.000 0.506 118 V N 1.716 121.990 119.914 0.601 0.000 2.588 118 V HA 0.709 4.830 4.120 0.001 0.000 0.304 118 V C 0.018 176.398 176.094 0.475 0.000 1.042 118 V CA -0.888 61.706 62.300 0.492 0.000 0.877 118 V CB 1.596 33.709 31.823 0.482 0.000 0.996 118 V HN 0.963 nan 8.190 nan 0.000 0.425 119 A N 4.290 127.350 122.820 0.400 0.000 2.337 119 A HA 0.952 5.273 4.320 0.001 0.000 0.331 119 A C -1.339 176.484 177.584 0.398 0.000 1.137 119 A CA -0.494 51.764 52.037 0.368 0.000 0.807 119 A CB 1.469 20.643 19.000 0.290 0.000 1.250 119 A HN 0.961 nan 8.150 nan 0.000 0.468 120 F N 1.255 121.319 119.950 0.189 0.000 2.557 120 F HA 0.468 4.996 4.527 0.002 0.000 0.316 120 F C 0.162 176.062 175.800 0.167 0.000 1.141 120 F CA -0.409 57.704 58.000 0.188 0.000 0.922 120 F CB 1.700 40.807 39.000 0.178 0.000 1.194 120 F HN 0.671 nan 8.300 nan 0.000 0.443 121 Q N 4.214 123.734 119.800 -0.466 0.000 2.475 121 Q HA -0.199 4.142 4.340 0.001 0.000 0.280 121 Q C 1.076 177.026 176.000 -0.084 0.000 1.234 121 Q CA 1.446 57.035 55.803 -0.358 0.000 0.873 121 Q CB -2.045 26.371 28.738 -0.536 0.000 1.256 121 Q HN 1.770 nan 8.270 nan 0.000 0.475 122 G N -0.734 108.079 108.800 0.021 0.000 2.159 122 G HA2 -0.362 3.599 3.960 0.001 0.000 0.256 122 G HA3 -0.362 3.599 3.960 0.001 0.000 0.256 122 G C 0.023 174.983 174.900 0.100 0.000 0.977 122 G CA 0.739 45.880 45.100 0.068 0.000 0.652 122 G HN 0.436 nan 8.290 nan 0.000 0.531 123 K N -0.247 120.232 120.400 0.131 0.000 2.376 123 K HA 0.594 4.914 4.320 0.001 0.000 0.257 123 K C -0.055 176.690 176.600 0.242 0.000 0.939 123 K CA -1.284 55.101 56.287 0.163 0.000 0.809 123 K CB 0.678 33.256 32.500 0.131 0.000 1.121 123 K HN 0.223 nan 8.250 nan 0.000 0.425 124 Y N 5.272 125.622 120.300 0.083 0.000 2.745 124 Y HA 0.088 4.638 4.550 -0.001 0.000 0.335 124 Y C 0.515 176.443 175.900 0.047 0.000 1.212 124 Y CA 0.467 58.607 58.100 0.067 0.000 1.535 124 Y CB 0.336 38.801 38.460 0.010 0.000 1.220 124 Y HN 0.410 nan 8.280 nan 0.000 0.531 125 V N 3.821 123.702 119.914 -0.055 0.000 3.473 125 V HA 0.419 4.539 4.120 0.001 0.000 0.253 125 V C -0.152 175.791 176.094 -0.251 0.000 1.340 125 V CA 0.260 62.443 62.300 -0.195 0.000 1.103 125 V CB 0.181 31.972 31.823 -0.054 0.000 0.881 125 V HN 0.383 nan 8.190 nan 0.000 0.451 126 V N 1.905 121.774 119.914 -0.075 0.000 2.932 126 V HA 0.689 4.809 4.120 0.001 0.000 0.307 126 V C -0.824 175.472 176.094 0.336 0.000 1.147 126 V CA -0.650 61.712 62.300 0.103 0.000 0.951 126 V CB 2.491 34.453 31.823 0.232 0.000 1.031 126 V HN 0.844 nan 8.190 nan 0.000 0.426 127 R N 2.510 123.214 120.500 0.340 0.000 2.808 127 R HA 0.724 5.065 4.340 0.001 0.000 0.272 127 R C -1.743 174.788 176.300 0.385 0.000 0.995 127 R CA -0.698 55.683 56.100 0.468 0.000 0.917 127 R CB 2.070 32.616 30.300 0.410 0.000 1.217 127 R HN 0.483 nan 8.270 nan 0.000 0.471 128 F N 2.286 122.321 119.950 0.143 0.000 2.408 128 F HA 0.511 5.038 4.527 0.000 0.000 0.344 128 F C -1.063 174.848 175.800 0.186 0.000 1.112 128 F CA -0.182 57.703 58.000 -0.193 0.000 1.096 128 F CB 1.242 39.817 39.000 -0.708 0.000 1.129 128 F HN 0.548 nan 8.300 nan 0.000 0.486 129 W N 8.204 129.145 121.300 -0.599 0.000 3.132 129 W HA 0.417 5.078 4.660 0.002 0.000 0.337 129 W C 0.070 176.370 176.519 -0.365 0.000 1.082 129 W CA -0.097 57.098 57.345 -0.251 0.000 1.242 129 W CB 1.632 31.041 29.460 -0.086 0.000 1.354 129 W HN 0.984 nan 8.180 nan 0.000 0.461 130 G N 2.700 111.074 108.800 -0.710 0.000 2.950 130 G HA2 -0.388 3.572 3.960 0.001 0.000 0.299 130 G HA3 -0.388 3.572 3.960 0.001 0.000 0.299 130 G C 0.616 175.339 174.900 -0.294 0.000 1.310 130 G CA 1.663 46.450 45.100 -0.522 0.000 0.994 130 G HN 1.150 nan 8.290 nan 0.000 0.575 131 T N -1.763 112.606 114.554 -0.308 0.000 3.091 131 T HA 0.637 4.987 4.350 0.001 0.000 0.277 131 T C 0.405 174.935 174.700 -0.283 0.000 0.996 131 T CA 1.323 63.336 62.100 -0.145 0.000 0.897 131 T CB 0.008 68.855 68.868 -0.035 0.000 1.109 131 T HN 2.166 nan 8.240 nan 0.000 0.534 132 S N -0.618 114.592 115.700 -0.818 0.000 2.570 132 S HA 0.649 5.120 4.470 0.001 0.000 0.270 132 S C -1.496 172.614 174.600 -0.816 0.000 1.149 132 S CA -1.298 56.559 58.200 -0.571 0.000 0.837 132 S CB 0.350 63.468 63.200 -0.136 0.000 1.124 132 S HN 0.379 nan 8.310 nan 0.000 0.465 133 W N 2.055 123.269 121.300 -0.144 0.000 2.190 133 W HA 0.485 5.145 4.660 -0.000 0.000 0.330 133 W C 0.639 177.154 176.519 -0.006 0.000 1.299 133 W CA 0.065 57.435 57.345 0.042 0.000 1.215 133 W CB 0.472 30.042 29.460 0.182 0.000 1.147 133 W HN 0.777 nan 8.180 nan 0.000 0.563 134 Q N 0.754 120.691 119.800 0.228 0.000 2.379 134 Q HA 0.502 4.843 4.340 0.001 0.000 0.278 134 Q C -0.470 175.571 176.000 0.068 0.000 1.068 134 Q CA -1.123 54.745 55.803 0.107 0.000 0.816 134 Q CB 1.556 30.320 28.738 0.044 0.000 1.387 134 Q HN 0.454 nan 8.270 nan 0.000 0.413 135 T N -1.455 113.090 114.554 -0.015 0.000 2.868 135 T HA 0.482 4.832 4.350 0.001 0.000 0.292 135 T C 0.166 174.777 174.700 -0.148 0.000 1.028 135 T CA -0.548 61.489 62.100 -0.105 0.000 1.059 135 T CB 1.185 69.959 68.868 -0.157 0.000 0.991 135 T HN 0.377 nan 8.240 nan 0.000 0.531 136 V N 3.124 122.891 119.914 -0.246 0.000 2.713 136 V HA 0.445 4.565 4.120 0.001 0.000 0.307 136 V C -2.054 173.904 176.094 -0.226 0.000 1.052 136 V CA -2.292 59.827 62.300 -0.301 0.000 0.967 136 V CB 1.468 32.916 31.823 -0.626 0.000 1.019 136 V HN 0.880 nan 8.190 nan 0.000 0.459 137 P HA 0.252 nan 4.420 nan 0.000 0.265 137 P C 0.722 177.949 177.300 -0.121 0.000 1.193 137 P CA 1.285 64.310 63.100 -0.124 0.000 0.765 137 P CB 0.508 32.152 31.700 -0.094 0.000 0.823 138 G N 1.403 110.143 108.800 -0.099 0.000 2.217 138 G HA2 -0.182 3.778 3.960 0.001 0.000 0.246 138 G HA3 -0.182 3.778 3.960 0.001 0.000 0.246 138 G C 0.467 175.308 174.900 -0.099 0.000 0.990 138 G CA 0.026 45.077 45.100 -0.082 0.000 0.627 138 G HN 0.867 nan 8.290 nan 0.000 0.522 139 A N 0.988 123.718 122.820 -0.151 0.000 2.425 139 A HA 0.642 4.962 4.320 0.001 0.000 0.242 139 A C -1.386 176.057 177.584 -0.235 0.000 1.077 139 A CA -0.389 51.531 52.037 -0.195 0.000 0.781 139 A CB -0.031 18.817 19.000 -0.253 0.000 1.020 139 A HN 0.227 nan 8.150 nan 0.000 0.494 140 P HA 0.086 nan 4.420 nan 0.000 0.268 140 P C 0.882 177.860 177.300 -0.537 0.000 1.204 140 P CA 0.360 63.222 63.100 -0.396 0.000 0.768 140 P CB 0.811 32.177 31.700 -0.556 0.000 0.842 141 S N 2.739 118.276 115.700 -0.273 0.000 2.442 141 S HA -0.142 4.328 4.470 0.001 0.000 0.236 141 S C 1.600 176.095 174.600 -0.176 0.000 1.007 141 S CA 0.328 58.415 58.200 -0.188 0.000 0.965 141 S CB -1.058 62.104 63.200 -0.063 0.000 0.773 141 S HN 0.710 nan 8.310 nan 0.000 0.504 142 W N 1.403 122.662 121.300 -0.068 0.000 2.468 142 W HA 0.109 4.768 4.660 -0.001 0.000 0.262 142 W C 1.110 177.562 176.519 -0.112 0.000 1.241 142 W CA -0.066 57.228 57.345 -0.086 0.000 1.232 142 W CB -0.874 28.530 29.460 -0.093 0.000 1.124 142 W HN 0.284 nan 8.180 nan 0.000 0.597 143 L N 1.043 121.866 121.223 -0.667 0.000 2.376 143 L HA -0.123 4.218 4.340 0.001 0.000 0.219 143 L C 2.137 178.867 176.870 -0.234 0.000 1.133 143 L CA 0.931 55.437 54.840 -0.557 0.000 0.816 143 L CB -0.606 40.957 42.059 -0.827 0.000 0.933 143 L HN -0.193 nan 8.230 nan 0.000 0.449 144 D N 0.131 120.430 120.400 -0.168 0.000 2.117 144 D HA -0.187 4.454 4.640 0.001 0.000 0.197 144 D C 2.105 178.379 176.300 -0.044 0.000 0.987 144 D CA 1.137 55.082 54.000 -0.093 0.000 0.829 144 D CB 0.027 40.784 40.800 -0.071 0.000 0.961 144 D HN 0.167 nan 8.370 nan 0.000 0.460 145 L N 0.601 121.811 121.223 -0.021 0.000 2.056 145 L HA -0.040 4.300 4.340 0.001 0.000 0.207 145 L C -0.964 175.901 176.870 -0.008 0.000 1.078 145 L CA 1.529 56.367 54.840 -0.003 0.000 0.749 145 L CB -1.072 40.995 42.059 0.012 0.000 0.901 145 L HN 0.004 nan 8.230 nan 0.000 0.433 146 P HA -0.164 nan 4.420 nan 0.000 0.216 146 P C 1.918 179.185 177.300 -0.055 0.000 1.150 146 P CA 1.334 64.414 63.100 -0.034 0.000 0.837 146 P CB -0.080 31.604 31.700 -0.027 0.000 0.786 147 I N 0.205 120.744 120.570 -0.050 0.000 2.226 147 I HA -0.215 3.956 4.170 0.001 0.000 0.245 147 I C 2.345 178.481 176.117 0.033 0.000 1.100 147 I CA 1.566 62.857 61.300 -0.015 0.000 1.374 147 I CB -1.235 36.773 38.000 0.013 0.000 1.057 147 I HN 0.093 nan 8.210 nan 0.000 0.413 148 K N 1.314 121.727 120.400 0.022 0.000 2.032 148 K HA -0.169 4.151 4.320 0.001 0.000 0.209 148 K C 2.113 178.735 176.600 0.037 0.000 1.048 148 K CA 1.723 58.031 56.287 0.036 0.000 0.927 148 K CB -0.014 32.498 32.500 0.020 0.000 0.712 148 K HN 0.109 nan 8.250 nan 0.000 0.441 149 V N 1.733 121.655 119.914 0.013 0.000 2.261 149 V HA -0.261 3.859 4.120 0.001 0.000 0.246 149 V C 2.420 178.523 176.094 0.015 0.000 1.047 149 V CA 1.667 63.973 62.300 0.009 0.000 1.015 149 V CB -0.584 31.233 31.823 -0.010 0.000 0.642 149 V HN 0.365 nan 8.190 nan 0.000 0.446 150 L N 1.009 122.221 121.223 -0.018 0.000 2.043 150 L HA -0.195 4.146 4.340 0.001 0.000 0.212 150 L C 2.179 179.117 176.870 0.112 0.000 1.075 150 L CA 1.976 56.792 54.840 -0.040 0.000 0.752 150 L CB -1.083 40.824 42.059 -0.253 0.000 0.891 150 L HN 0.330 nan 8.230 nan 0.000 0.432 151 N N -0.171 118.630 118.700 0.169 0.000 2.289 151 N HA -0.105 4.636 4.740 0.001 0.000 0.184 151 N C 1.697 177.310 175.510 0.171 0.000 1.016 151 N CA 1.248 54.445 53.050 0.245 0.000 0.872 151 N CB -0.275 38.334 38.487 0.203 0.000 0.973 151 N HN 0.536 nan 8.380 nan 0.000 0.433 152 A N 0.077 122.964 122.820 0.113 0.000 2.119 152 A HA -0.070 4.250 4.320 0.001 0.000 0.216 152 A C 0.832 178.471 177.584 0.092 0.000 1.152 152 A CA 0.295 52.384 52.037 0.086 0.000 0.708 152 A CB -0.113 18.921 19.000 0.056 0.000 0.805 152 A HN 0.057 nan 8.150 nan 0.000 0.460 153 D N 0.322 120.790 120.400 0.113 0.000 2.498 153 D HA 0.107 4.747 4.640 0.001 0.000 0.229 153 D C 1.119 177.503 176.300 0.141 0.000 1.188 153 D CA 0.126 54.195 54.000 0.114 0.000 1.028 153 D CB 0.014 40.882 40.800 0.113 0.000 1.087 153 D HN 0.455 nan 8.370 nan 0.000 0.510 154 Q N 1.767 121.632 119.800 0.108 0.000 2.077 154 Q HA -0.154 4.186 4.340 0.001 0.000 0.206 154 Q C 1.928 177.986 176.000 0.097 0.000 0.989 154 Q CA 1.543 57.408 55.803 0.103 0.000 0.853 154 Q CB -0.029 28.752 28.738 0.072 0.000 0.907 154 Q HN 0.639 nan 8.270 nan 0.000 0.418 155 G N -0.411 108.437 108.800 0.079 0.000 2.440 155 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 155 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 155 G C 1.353 176.299 174.900 0.077 0.000 1.154 155 G CA 1.438 46.577 45.100 0.064 0.000 0.767 155 G HN 0.311 nan 8.290 nan 0.000 0.552 156 T N 0.449 115.075 114.554 0.120 0.000 2.777 156 T HA -0.114 4.236 4.350 0.001 0.000 0.266 156 T C 2.673 177.471 174.700 0.162 0.000 1.040 156 T CA 1.601 63.795 62.100 0.157 0.000 1.141 156 T CB -0.321 68.684 68.868 0.228 0.000 0.868 156 T HN 0.353 nan 8.240 nan 0.000 0.444 157 S N 1.138 116.974 115.700 0.226 0.000 2.359 157 S HA -0.105 4.365 4.470 0.001 0.000 0.224 157 S C 2.400 177.053 174.600 0.089 0.000 1.035 157 S CA 1.435 59.779 58.200 0.240 0.000 1.018 157 S CB -0.558 62.833 63.200 0.318 0.000 0.876 157 S HN 0.503 nan 8.310 nan 0.000 0.448 158 A N 0.457 123.319 122.820 0.071 0.000 1.933 158 A HA -0.055 4.265 4.320 0.001 0.000 0.218 158 A C 2.378 179.942 177.584 -0.033 0.000 1.175 158 A CA 2.264 54.314 52.037 0.022 0.000 0.628 158 A CB -1.527 17.488 19.000 0.025 0.000 0.814 158 A HN 0.616 nan 8.150 nan 0.000 0.444 159 T N -0.379 114.150 114.554 -0.041 0.000 2.737 159 T HA -0.109 4.241 4.350 0.001 0.000 0.265 159 T C 1.893 176.493 174.700 -0.167 0.000 1.038 159 T CA 1.562 63.608 62.100 -0.090 0.000 1.144 159 T CB -0.489 68.339 68.868 -0.068 0.000 0.866 159 T HN 0.149 nan 8.240 nan 0.000 0.434 160 V N 1.729 121.503 119.914 -0.234 0.000 2.332 160 V HA -0.240 3.881 4.120 0.001 0.000 0.248 160 V C 2.662 178.467 176.094 -0.482 0.000 1.055 160 V CA 1.709 63.733 62.300 -0.460 0.000 1.038 160 V CB -0.750 30.569 31.823 -0.839 0.000 0.651 160 V HN 0.519 nan 8.190 nan 0.000 0.450 161 Q N -0.822 118.765 119.800 -0.355 0.000 2.096 161 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 161 Q C 2.295 178.229 176.000 -0.111 0.000 0.982 161 Q CA 2.215 57.933 55.803 -0.142 0.000 0.850 161 Q CB -0.293 28.448 28.738 0.006 0.000 0.901 161 Q HN 0.680 nan 8.270 nan 0.000 0.422 162 M N 0.589 120.124 119.600 -0.108 0.000 2.080 162 M HA -0.208 4.273 4.480 0.001 0.000 0.260 162 M C 1.919 178.157 176.300 -0.102 0.000 1.068 162 M CA 1.590 56.836 55.300 -0.089 0.000 1.109 162 M CB -0.076 32.473 32.600 -0.085 0.000 1.342 162 M HN 0.221 nan 8.290 nan 0.000 0.405 163 L N 0.359 121.496 121.223 -0.143 0.000 2.012 163 L HA -0.243 4.098 4.340 0.001 0.000 0.210 163 L C 2.467 179.279 176.870 -0.097 0.000 1.073 163 L CA 1.282 56.042 54.840 -0.133 0.000 0.748 163 L CB -0.724 41.229 42.059 -0.177 0.000 0.891 163 L HN 0.416 nan 8.230 nan 0.000 0.431 164 L N -0.645 120.502 121.223 -0.127 0.000 2.044 164 L HA -0.141 4.200 4.340 0.001 0.000 0.205 164 L C 2.286 179.127 176.870 -0.050 0.000 1.075 164 L CA 1.016 55.801 54.840 -0.092 0.000 0.747 164 L CB -0.541 41.457 42.059 -0.102 0.000 0.903 164 L HN 0.308 nan 8.230 nan 0.000 0.435 165 N N -0.469 118.201 118.700 -0.050 0.000 2.250 165 N HA -0.115 4.626 4.740 0.001 0.000 0.181 165 N C 1.200 176.698 175.510 -0.020 0.000 1.017 165 N CA 1.196 54.228 53.050 -0.029 0.000 0.866 165 N CB -0.050 38.417 38.487 -0.032 0.000 0.985 165 N HN 0.378 nan 8.380 nan 0.000 0.429 166 D N -0.956 119.427 120.400 -0.029 0.000 3.105 166 D HA 0.090 4.731 4.640 0.001 0.000 0.291 166 D C 1.555 177.848 176.300 -0.012 0.000 1.218 166 D CA 0.777 54.765 54.000 -0.019 0.000 1.029 166 D CB -0.453 40.333 40.800 -0.024 0.000 1.207 166 D HN 0.019 nan 8.370 nan 0.000 0.437 167 T N 1.603 116.143 114.554 -0.024 0.000 2.607 167 T HA -0.206 4.145 4.350 0.001 0.000 0.267 167 T C 2.179 176.896 174.700 0.029 0.000 1.049 167 T CA 1.361 63.454 62.100 -0.012 0.000 1.162 167 T CB -0.816 68.017 68.868 -0.058 0.000 0.863 167 T HN 0.214 nan 8.240 nan 0.000 0.424 168 c N 2.348 120.960 118.600 0.019 0.000 2.386 168 c HA -0.076 4.495 4.570 0.001 0.000 0.279 168 c C -0.306 173.782 174.090 -0.004 0.000 1.208 168 c CA 1.171 57.522 56.329 0.037 0.000 1.747 168 c CB -1.392 41.144 42.510 0.044 0.000 2.046 168 c HN 0.411 nan 8.230 nan 0.000 0.453 169 P HA -0.065 nan 4.420 nan 0.000 0.218 169 P C 1.694 178.980 177.300 -0.024 0.000 1.149 169 P CA 1.034 64.123 63.100 -0.018 0.000 0.817 169 P CB -0.276 31.425 31.700 0.002 0.000 0.785 170 L N -1.203 120.025 121.223 0.007 0.000 2.027 170 L HA -0.095 4.246 4.340 0.001 0.000 0.206 170 L C 2.170 179.066 176.870 0.043 0.000 1.074 170 L CA 1.786 56.638 54.840 0.021 0.000 0.745 170 L CB -1.675 40.405 42.059 0.036 0.000 0.898 170 L HN -0.132 nan 8.230 nan 0.000 0.433 171 F N -0.601 119.288 119.950 -0.102 0.000 2.161 171 F HA -0.184 4.343 4.527 0.000 0.000 0.300 171 F C 2.146 177.828 175.800 -0.197 0.000 1.089 171 F CA 1.845 59.773 58.000 -0.119 0.000 1.282 171 F CB -0.523 38.406 39.000 -0.119 0.000 1.010 171 F HN -0.044 nan 8.300 nan 0.000 0.485 172 V N 0.521 120.231 119.914 -0.341 0.000 2.488 172 V HA -0.186 3.935 4.120 0.001 0.000 0.246 172 V C 2.458 178.372 176.094 -0.299 0.000 1.046 172 V CA 1.701 63.722 62.300 -0.465 0.000 1.053 172 V CB -0.568 31.023 31.823 -0.387 0.000 0.679 172 V HN 0.221 nan 8.190 nan 0.000 0.458 173 R N 0.297 120.684 120.500 -0.189 0.000 2.120 173 R HA -0.108 4.232 4.340 0.001 0.000 0.234 173 R C 2.401 178.594 176.300 -0.177 0.000 1.123 173 R CA 1.398 57.409 56.100 -0.148 0.000 0.975 173 R CB -0.675 29.575 30.300 -0.084 0.000 0.866 173 R HN 0.590 nan 8.270 nan 0.000 0.446 174 G N 0.924 109.605 108.800 -0.198 0.000 2.408 174 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 174 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 174 G C 1.433 176.169 174.900 -0.273 0.000 1.150 174 G CA 0.254 45.234 45.100 -0.199 0.000 0.776 174 G HN 0.113 nan 8.290 nan 0.000 0.542 175 L N -0.115 120.873 121.223 -0.391 0.000 2.005 175 L HA 0.012 4.352 4.340 0.001 0.000 0.207 175 L C 2.926 179.571 176.870 -0.376 0.000 1.072 175 L CA 0.574 55.223 54.840 -0.318 0.000 0.744 175 L CB -0.499 41.370 42.059 -0.316 0.000 0.895 175 L HN 0.175 nan 8.230 nan 0.000 0.433 176 L N -0.170 120.832 121.223 -0.368 0.000 2.013 176 L HA -0.293 4.047 4.340 0.001 0.000 0.212 176 L C 2.676 179.319 176.870 -0.377 0.000 1.073 176 L CA 1.806 56.397 54.840 -0.415 0.000 0.753 176 L CB -0.634 41.234 42.059 -0.318 0.000 0.890 176 L HN 0.383 nan 8.230 nan 0.000 0.432 177 E N 0.364 120.397 120.200 -0.278 0.000 2.038 177 E HA -0.264 4.087 4.350 0.001 0.000 0.195 177 E C 2.155 178.591 176.600 -0.274 0.000 1.000 177 E CA 1.432 57.695 56.400 -0.228 0.000 0.803 177 E CB -0.069 29.536 29.700 -0.158 0.000 0.750 177 E HN 0.453 nan 8.360 nan 0.000 0.448 178 A N 0.263 122.914 122.820 -0.282 0.000 2.014 178 A HA 0.039 4.359 4.320 0.001 0.000 0.218 178 A C 2.180 179.447 177.584 -0.528 0.000 1.163 178 A CA 1.236 53.122 52.037 -0.253 0.000 0.652 178 A CB -0.396 18.541 19.000 -0.105 0.000 0.808 178 A HN 0.412 nan 8.150 nan 0.000 0.449 179 G N -0.915 107.289 108.800 -0.992 0.000 3.088 179 G HA2 0.050 4.011 3.960 0.001 0.000 0.217 179 G HA3 0.050 4.011 3.960 0.001 0.000 0.217 179 G C 1.234 175.439 174.900 -1.157 0.000 1.159 179 G CA 0.561 44.370 45.100 -2.152 0.000 0.760 179 G HN 0.521 nan 8.290 nan 0.000 0.550 180 K N 0.578 120.582 120.400 -0.660 0.000 2.059 180 K HA -0.172 4.149 4.320 0.001 0.000 0.212 180 K C 2.516 178.946 176.600 -0.283 0.000 1.050 180 K CA 1.696 57.746 56.287 -0.394 0.000 0.927 180 K CB -0.219 32.123 32.500 -0.263 0.000 0.714 180 K HN 0.233 nan 8.250 nan 0.000 0.447 181 S N 0.411 115.953 115.700 -0.263 0.000 2.370 181 S HA -0.153 4.317 4.470 0.001 0.000 0.226 181 S C 1.260 175.799 174.600 -0.102 0.000 1.033 181 S CA 1.872 59.987 58.200 -0.141 0.000 1.011 181 S CB -0.249 62.889 63.200 -0.102 0.000 0.852 181 S HN 0.367 nan 8.310 nan 0.000 0.457 182 D N 0.683 120.985 120.400 -0.164 0.000 2.162 182 D HA 0.080 4.720 4.640 0.001 0.000 0.203 182 D C 1.885 178.177 176.300 -0.013 0.000 0.967 182 D CA 0.626 54.614 54.000 -0.022 0.000 0.840 182 D CB -0.210 40.727 40.800 0.228 0.000 0.972 182 D HN 0.327 nan 8.370 nan 0.000 0.482 183 L N 0.599 121.747 121.223 -0.125 0.000 2.093 183 L HA -0.056 4.285 4.340 0.001 0.000 0.208 183 L C 1.408 178.399 176.870 0.202 0.000 1.085 183 L CA 1.099 55.959 54.840 0.033 0.000 0.755 183 L CB -0.214 41.709 42.059 -0.226 0.000 0.904 183 L HN 0.002 nan 8.230 nan 0.000 0.435 184 E N 0.752 121.007 120.200 0.092 0.000 2.394 184 E HA 0.025 4.375 4.350 0.001 0.000 0.191 184 E C 0.031 176.731 176.600 0.166 0.000 1.044 184 E CA -0.191 56.291 56.400 0.137 0.000 0.939 184 E CB 0.134 29.866 29.700 0.053 0.000 1.089 184 E HN 0.446 nan 8.360 nan 0.000 0.456 185 K N 1.101 121.624 120.400 0.205 0.000 2.326 185 K HA 0.129 4.449 4.320 0.001 0.000 0.275 185 K C -0.010 176.789 176.600 0.331 0.000 1.018 185 K CA -0.209 56.192 56.287 0.189 0.000 0.962 185 K CB 0.882 33.431 32.500 0.082 0.000 0.953 185 K HN -0.241 nan 8.250 nan 0.000 0.475 186 Q N 2.495 122.447 119.800 0.254 0.000 2.333 186 Q HA 0.242 4.583 4.340 0.001 0.000 0.265 186 Q C -0.931 175.240 176.000 0.285 0.000 0.989 186 Q CA -0.467 55.518 55.803 0.302 0.000 0.842 186 Q CB 1.941 30.804 28.738 0.209 0.000 1.262 186 Q HN 0.629 nan 8.270 nan 0.000 0.451 187 E N 1.788 122.211 120.200 0.371 0.000 2.199 187 E HA 0.360 4.711 4.350 0.001 0.000 0.269 187 E C -0.659 176.099 176.600 0.264 0.000 0.899 187 E CA -0.675 55.889 56.400 0.272 0.000 0.772 187 E CB 2.086 31.932 29.700 0.243 0.000 1.155 187 E HN 0.252 nan 8.360 nan 0.000 0.408 188 K N 3.257 123.774 120.400 0.195 0.000 2.249 188 K HA 0.281 4.601 4.320 0.001 0.000 0.280 188 K C -2.097 174.590 176.600 0.146 0.000 1.033 188 K CA -1.477 54.909 56.287 0.165 0.000 0.946 188 K CB 0.616 33.200 32.500 0.140 0.000 1.005 188 K HN 0.243 nan 8.250 nan 0.000 0.469 189 P HA 0.126 nan 4.420 nan 0.000 0.277 189 P C -0.770 176.623 177.300 0.156 0.000 1.240 189 P CA -0.436 62.769 63.100 0.175 0.000 0.798 189 P CB 1.046 32.806 31.700 0.100 0.000 0.979 190 V N 1.426 121.465 119.914 0.209 0.000 2.495 190 V HA 0.635 4.755 4.120 0.001 0.000 0.298 190 V C 0.264 176.528 176.094 0.284 0.000 1.031 190 V CA -0.660 61.775 62.300 0.226 0.000 0.871 190 V CB 1.484 33.446 31.823 0.231 0.000 0.988 190 V HN 0.812 nan 8.190 nan 0.000 0.432 191 A N 4.561 127.516 122.820 0.225 0.000 2.356 191 A HA 1.016 5.337 4.320 0.001 0.000 0.323 191 A C -1.260 176.529 177.584 0.343 0.000 1.119 191 A CA -0.592 51.527 52.037 0.137 0.000 0.790 191 A CB 1.337 20.314 19.000 -0.038 0.000 1.273 191 A HN 1.263 nan 8.150 nan 0.000 0.452 192 W N 0.645 121.990 121.300 0.074 0.000 3.213 192 W HA 0.694 5.354 4.660 0.001 0.000 0.318 192 W C -2.258 174.390 176.519 0.215 0.000 1.248 192 W CA -0.962 56.444 57.345 0.102 0.000 1.187 192 W CB 0.692 30.195 29.460 0.072 0.000 1.403 192 W HN 0.551 nan 8.180 nan 0.000 0.556 193 L N 3.527 124.970 121.223 0.367 0.000 2.330 193 L HA 0.885 5.225 4.340 0.001 0.000 0.271 193 L C 0.334 177.519 176.870 0.525 0.000 1.013 193 L CA -0.885 54.214 54.840 0.432 0.000 0.816 193 L CB 1.788 44.149 42.059 0.503 0.000 1.287 193 L HN 0.772 nan 8.230 nan 0.000 0.435 194 S N -0.023 116.068 115.700 0.651 0.000 2.727 194 S HA 0.855 5.325 4.470 0.001 0.000 0.278 194 S C -0.865 174.091 174.600 0.593 0.000 1.186 194 S CA -0.373 58.181 58.200 0.589 0.000 0.836 194 S CB 1.810 65.315 63.200 0.508 0.000 1.186 194 S HN 0.779 nan 8.310 nan 0.000 0.499 205 Q N 1.581 121.266 119.800 -0.191 0.000 2.290 205 Q HA 0.411 4.752 4.340 0.001 0.000 0.259 205 Q C -1.315 174.507 176.000 -0.297 0.000 0.941 205 Q CA -0.811 54.847 55.803 -0.242 0.000 0.912 205 Q CB 1.163 29.815 28.738 -0.143 0.000 1.244 205 Q HN 0.302 nan 8.270 nan 0.000 0.441 206 L N 4.418 125.343 121.223 -0.496 0.000 2.282 206 L HA 0.422 4.762 4.340 0.001 0.000 0.288 206 L C -0.887 175.834 176.870 -0.248 0.000 1.033 206 L CA -0.323 54.170 54.840 -0.578 0.000 0.807 206 L CB 1.740 43.047 42.059 -1.254 0.000 1.209 206 L HN 0.428 nan 8.230 nan 0.000 0.423 207 V N 2.287 122.244 119.914 0.071 0.000 2.417 207 V HA 0.389 4.510 4.120 0.001 0.000 0.291 207 V C -0.286 175.884 176.094 0.127 0.000 1.024 207 V CA -0.716 61.613 62.300 0.048 0.000 0.861 207 V CB 1.725 33.466 31.823 -0.137 0.000 0.985 207 V HN 0.873 nan 8.190 nan 0.000 0.436 208 c N 6.351 124.936 118.600 -0.025 0.000 2.271 208 c HA 0.528 5.098 4.570 0.001 0.000 0.323 208 c C -0.045 173.713 174.090 -0.553 0.000 1.245 208 c CA -0.425 55.741 56.329 -0.272 0.000 1.548 208 c CB -0.769 41.417 42.510 -0.540 0.000 2.214 208 c HN 0.928 nan 8.230 nan 0.000 0.477 209 H N 4.300 122.976 119.070 -0.655 0.000 2.517 209 H HA 0.491 5.047 4.556 0.001 0.000 0.317 209 H C -0.608 174.131 175.328 -0.982 0.000 1.080 209 H CA -0.105 55.305 56.048 -1.063 0.000 1.301 209 H CB 1.711 30.276 29.762 -1.995 0.000 1.425 209 H HN 0.517 nan 8.280 nan 0.000 0.471 210 V N 2.931 122.426 119.914 -0.698 0.000 2.447 210 V HA 0.198 4.319 4.120 0.001 0.000 0.292 210 V C 0.029 176.071 176.094 -0.086 0.000 1.021 210 V CA -0.536 61.584 62.300 -0.300 0.000 0.850 210 V CB 1.561 33.244 31.823 -0.233 0.000 1.005 210 V HN 0.694 nan 8.190 nan 0.000 0.426 211 S N 2.929 118.722 115.700 0.155 0.000 2.542 211 S HA 0.767 5.238 4.470 0.001 0.000 0.293 211 S C 0.699 175.473 174.600 0.289 0.000 1.089 211 S CA 0.570 58.949 58.200 0.299 0.000 0.961 211 S CB 1.710 65.260 63.200 0.584 0.000 1.062 211 S HN 1.995 nan 8.310 nan 0.000 0.483 212 G N 2.357 111.251 108.800 0.158 0.000 2.141 212 G HA2 -0.190 3.770 3.960 0.001 0.000 0.231 212 G HA3 -0.190 3.770 3.960 0.001 0.000 0.231 212 G C -0.106 174.873 174.900 0.131 0.000 0.984 212 G CA 0.315 45.487 45.100 0.120 0.000 0.660 212 G HN 1.200 nan 8.290 nan 0.000 0.525 213 F N -0.685 119.336 119.950 0.118 0.000 2.371 213 F HA 0.845 5.372 4.527 -0.000 0.000 0.329 213 F C -0.131 175.841 175.800 0.287 0.000 1.107 213 F CA -2.027 55.963 58.000 -0.016 0.000 1.137 213 F CB 0.879 39.619 39.000 -0.433 0.000 1.214 213 F HN 0.176 nan 8.300 nan 0.000 0.536 214 Y N 2.670 123.209 120.300 0.398 0.000 2.474 214 Y HA 0.383 4.934 4.550 0.001 0.000 0.326 214 Y C -2.851 173.402 175.900 0.589 0.000 1.160 214 Y CA -2.286 56.112 58.100 0.497 0.000 1.056 214 Y CB 2.130 40.766 38.460 0.294 0.000 1.330 214 Y HN 0.511 nan 8.280 nan 0.000 0.447 215 P HA 0.116 nan 4.420 nan 0.000 0.277 215 P C 0.133 177.462 177.300 0.047 0.000 1.276 215 P CA -0.106 62.627 63.100 -0.613 0.000 0.788 215 P CB 1.240 32.719 31.700 -0.369 0.000 1.114 216 K N -0.203 120.107 120.400 -0.149 0.000 2.044 216 K HA -0.088 4.233 4.320 0.001 0.000 0.210 216 K C -1.164 175.440 176.600 0.008 0.000 1.049 216 K CA 1.277 57.473 56.287 -0.152 0.000 0.927 216 K CB -1.736 30.355 32.500 -0.681 0.000 0.713 216 K HN 0.487 nan 8.250 nan 0.000 0.443 217 P HA -0.064 nan 4.420 nan 0.000 0.262 217 P C -0.931 176.416 177.300 0.079 0.000 1.182 217 P CA 0.429 63.503 63.100 -0.043 0.000 0.761 217 P CB 1.094 32.737 31.700 -0.094 0.000 0.795 218 V N 4.398 124.369 119.914 0.094 0.000 3.242 218 V HA 0.721 4.841 4.120 0.001 0.000 0.298 218 V C -2.198 173.963 176.094 0.113 0.000 1.352 218 V CA -0.755 61.571 62.300 0.044 0.000 1.052 218 V CB 2.216 33.826 31.823 -0.356 0.000 1.101 218 V HN 0.610 nan 8.190 nan 0.000 0.446 219 W N 3.960 125.178 121.300 -0.137 0.000 2.830 219 W HA 0.787 5.448 4.660 0.002 0.000 0.335 219 W C -1.844 174.568 176.519 -0.178 0.000 1.043 219 W CA -0.410 56.859 57.345 -0.125 0.000 1.239 219 W CB 1.968 31.372 29.460 -0.094 0.000 1.378 219 W HN 0.493 nan 8.180 nan 0.000 0.456 220 V N 7.773 127.329 119.914 -0.597 0.000 2.525 220 V HA 0.589 4.710 4.120 0.001 0.000 0.299 220 V C -0.667 174.871 176.094 -0.926 0.000 1.034 220 V CA -0.736 61.178 62.300 -0.643 0.000 0.863 220 V CB 1.305 32.832 31.823 -0.495 0.000 0.999 220 V HN 0.584 nan 8.190 nan 0.000 0.423 221 M N 4.673 123.695 119.600 -0.964 0.000 2.433 221 M HA 0.615 5.095 4.480 0.001 0.000 0.290 221 M C -1.985 174.009 176.300 -0.510 0.000 1.173 221 M CA -0.586 54.224 55.300 -0.817 0.000 0.905 221 M CB 2.254 34.133 32.600 -1.201 0.000 1.692 221 M HN 0.570 nan 8.290 nan 0.000 0.462 222 W N 5.720 126.850 121.300 -0.282 0.000 2.287 222 W HA 0.581 5.241 4.660 0.001 0.000 0.313 222 W C -0.549 175.900 176.519 -0.116 0.000 1.267 222 W CA -0.306 56.930 57.345 -0.182 0.000 1.201 222 W CB 0.864 30.210 29.460 -0.190 0.000 1.196 222 W HN 0.337 nan 8.180 nan 0.000 0.536 223 M N 3.186 122.875 119.600 0.150 0.000 2.591 223 M HA 0.427 4.907 4.480 0.001 0.000 0.306 223 M C -0.674 175.705 176.300 0.132 0.000 1.190 223 M CA -1.254 54.113 55.300 0.112 0.000 0.889 223 M CB 2.244 34.886 32.600 0.070 0.000 1.728 223 M HN 0.413 nan 8.290 nan 0.000 0.458 224 R N 0.409 120.972 120.500 0.105 0.000 2.358 224 R HA 0.528 4.868 4.340 0.001 0.000 0.309 224 R C 0.571 176.929 176.300 0.096 0.000 1.026 224 R CA 0.695 56.858 56.100 0.104 0.000 0.909 224 R CB 0.532 30.877 30.300 0.074 0.000 1.153 224 R HN 0.993 nan 8.270 nan 0.000 0.515 225 G N 3.451 112.321 108.800 0.117 0.000 2.565 225 G HA2 -0.368 3.593 3.960 0.001 0.000 0.295 225 G HA3 -0.368 3.593 3.960 0.001 0.000 0.295 225 G C 0.253 175.204 174.900 0.086 0.000 1.165 225 G CA 0.478 45.643 45.100 0.108 0.000 0.977 225 G HN 0.654 nan 8.290 nan 0.000 0.546 226 D N 1.513 121.955 120.400 0.070 0.000 2.350 226 D HA 0.082 4.723 4.640 0.001 0.000 0.213 226 D C 1.389 177.729 176.300 0.067 0.000 1.031 226 D CA 0.734 54.770 54.000 0.060 0.000 0.861 226 D CB 0.248 41.073 40.800 0.041 0.000 0.926 226 D HN 0.574 nan 8.370 nan 0.000 0.520 227 Q N 1.885 121.726 119.800 0.068 0.000 2.314 227 Q HA 0.074 4.415 4.340 0.001 0.000 0.257 227 Q C -0.435 175.616 176.000 0.084 0.000 0.975 227 Q CA -0.245 55.598 55.803 0.067 0.000 0.933 227 Q CB 0.675 29.444 28.738 0.050 0.000 1.195 227 Q HN 0.039 nan 8.270 nan 0.000 0.426 228 E N 3.294 123.556 120.200 0.104 0.000 2.480 228 E HA -0.055 4.296 4.350 0.001 0.000 0.258 228 E C -0.561 176.078 176.600 0.066 0.000 0.984 228 E CA 0.196 56.665 56.400 0.115 0.000 0.930 228 E CB 0.627 30.419 29.700 0.154 0.000 0.936 228 E HN 0.492 nan 8.360 nan 0.000 0.466 229 Q N 2.513 122.346 119.800 0.055 0.000 2.337 229 Q HA 0.030 4.370 4.340 0.001 0.000 0.255 229 Q C 1.054 177.051 176.000 -0.006 0.000 0.997 229 Q CA 0.121 55.936 55.803 0.021 0.000 0.925 229 Q CB 1.191 29.943 28.738 0.024 0.000 1.212 229 Q HN 0.739 nan 8.270 nan 0.000 0.436 230 Q N 2.684 122.478 119.800 -0.010 0.000 2.170 230 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 230 Q C 1.838 177.824 176.000 -0.023 0.000 0.976 230 Q CA 1.756 57.554 55.803 -0.007 0.000 0.858 230 Q CB -0.657 28.082 28.738 0.002 0.000 0.907 230 Q HN 0.854 nan 8.270 nan 0.000 0.433 231 G N 0.468 109.228 108.800 -0.067 0.000 2.776 231 G HA2 0.096 4.057 3.960 0.001 0.000 0.209 231 G HA3 0.096 4.057 3.960 0.001 0.000 0.209 231 G C 0.621 175.351 174.900 -0.284 0.000 1.145 231 G CA 0.656 45.682 45.100 -0.123 0.000 0.791 231 G HN 0.484 nan 8.290 nan 0.000 0.530 232 T N 2.566 117.023 114.554 -0.162 0.000 2.778 232 T HA 0.055 4.405 4.350 0.001 0.000 0.282 232 T C -0.361 174.309 174.700 -0.049 0.000 0.983 232 T CA 0.278 62.300 62.100 -0.130 0.000 1.193 232 T CB 0.064 68.910 68.868 -0.036 0.000 0.938 232 T HN 0.246 nan 8.240 nan 0.000 0.523 233 H N 3.181 122.211 119.070 -0.066 0.000 2.640 233 H HA 0.317 4.875 4.556 0.003 0.000 0.297 233 H C 0.497 175.770 175.328 -0.091 0.000 1.073 233 H CA -0.695 55.308 56.048 -0.075 0.000 1.305 233 H CB 0.389 30.107 29.762 -0.073 0.000 1.404 233 H HN 0.488 nan 8.280 nan 0.000 0.459 234 R N 1.909 122.413 120.500 0.006 0.000 2.438 234 R HA 0.379 4.720 4.340 0.001 0.000 0.287 234 R C 0.574 176.831 176.300 -0.071 0.000 1.077 234 R CA -0.359 55.687 56.100 -0.090 0.000 1.034 234 R CB 0.544 30.762 30.300 -0.136 0.000 0.993 234 R HN 0.769 nan 8.270 nan 0.000 0.459 235 G N 1.961 110.694 108.800 -0.112 0.000 2.525 235 G HA2 0.088 4.049 3.960 0.001 0.000 0.287 235 G HA3 0.088 4.049 3.960 0.001 0.000 0.287 235 G C -0.791 174.059 174.900 -0.084 0.000 1.350 235 G CA -0.644 44.415 45.100 -0.069 0.000 1.039 235 G HN 0.628 nan 8.290 nan 0.000 0.513 236 D N -0.644 119.754 120.400 -0.004 0.000 2.362 236 D HA 0.211 4.852 4.640 0.001 0.000 0.242 236 D C -0.331 175.997 176.300 0.047 0.000 1.132 236 D CA 0.323 54.363 54.000 0.065 0.000 0.907 236 D CB 0.770 41.639 40.800 0.115 0.000 1.195 236 D HN 0.055 nan 8.370 nan 0.000 0.429 237 F N 0.953 120.946 119.950 0.071 0.000 2.472 237 F HA 0.206 4.733 4.527 -0.000 0.000 0.364 237 F C 0.447 176.457 175.800 0.350 0.000 1.090 237 F CA -0.308 57.770 58.000 0.131 0.000 1.188 237 F CB 0.343 39.188 39.000 -0.259 0.000 1.105 237 F HN -0.086 nan 8.300 nan 0.000 0.536 238 L N 6.533 128.131 121.223 0.625 0.000 2.322 238 L HA 0.510 4.850 4.340 0.001 0.000 0.281 238 L C -2.382 174.779 176.870 0.485 0.000 1.014 238 L CA -2.239 52.894 54.840 0.488 0.000 0.815 238 L CB 1.831 44.070 42.059 0.299 0.000 1.247 238 L HN 0.328 nan 8.230 nan 0.000 0.421 239 P HA 0.211 nan 4.420 nan 0.000 0.282 239 P C -1.178 176.046 177.300 -0.127 0.000 1.249 239 P CA -0.570 62.372 63.100 -0.263 0.000 0.806 239 P CB 1.232 32.670 31.700 -0.437 0.000 0.984 240 N N 0.473 119.066 118.700 -0.178 0.000 2.434 240 N HA 0.268 5.008 4.740 0.001 0.000 0.266 240 N C 1.166 176.607 175.510 -0.116 0.000 1.223 240 N CA -0.454 52.542 53.050 -0.090 0.000 0.972 240 N CB 0.696 39.158 38.487 -0.041 0.000 1.207 240 N HN 0.392 nan 8.380 nan 0.000 0.525 241 A N -0.088 122.693 122.820 -0.065 0.000 2.206 241 A HA -0.074 4.246 4.320 0.001 0.000 0.211 241 A C 0.531 178.079 177.584 -0.060 0.000 1.158 241 A CA 0.724 52.729 52.037 -0.054 0.000 0.761 241 A CB -0.255 18.726 19.000 -0.032 0.000 0.801 241 A HN 0.671 nan 8.150 nan 0.000 0.473 242 D N -0.666 119.693 120.400 -0.069 0.000 2.615 242 D HA 0.113 4.753 4.640 0.001 0.000 0.236 242 D C -0.163 176.078 176.300 -0.100 0.000 1.233 242 D CA -0.167 53.794 54.000 -0.065 0.000 0.829 242 D CB -0.896 39.881 40.800 -0.038 0.000 1.024 242 D HN 0.435 nan 8.370 nan 0.000 0.490 243 E N -0.382 119.737 120.200 -0.136 0.000 2.389 243 E HA -0.183 4.167 4.350 0.001 0.000 0.243 243 E C -0.418 176.060 176.600 -0.203 0.000 1.154 243 E CA 0.986 57.275 56.400 -0.184 0.000 0.723 243 E CB -2.028 27.573 29.700 -0.164 0.000 1.261 243 E HN 0.717 nan 8.360 nan 0.000 0.390 244 T N -3.767 110.662 114.554 -0.208 0.000 2.888 244 T HA 0.669 5.019 4.350 0.001 0.000 0.288 244 T C -0.386 174.081 174.700 -0.388 0.000 1.063 244 T CA -0.933 61.091 62.100 -0.127 0.000 1.010 244 T CB 1.396 70.250 68.868 -0.024 0.000 1.214 244 T HN 0.241 nan 8.240 nan 0.000 0.533 245 W N -0.200 120.913 121.300 -0.311 0.000 2.576 245 W HA 0.689 5.349 4.660 -0.000 0.000 0.360 245 W C -0.913 175.303 176.519 -0.506 0.000 1.109 245 W CA -0.896 56.166 57.345 -0.472 0.000 1.237 245 W CB 1.311 30.380 29.460 -0.651 0.000 1.369 245 W HN 0.808 nan 8.180 nan 0.000 0.609 246 Y N 2.496 122.845 120.300 0.081 0.000 2.442 246 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 246 Y C -1.668 174.346 175.900 0.189 0.000 0.976 246 Y CA -1.346 56.832 58.100 0.131 0.000 1.040 246 Y CB 1.264 39.810 38.460 0.143 0.000 1.228 246 Y HN 0.359 nan 8.280 nan 0.000 0.451 247 L N 6.084 127.139 121.223 -0.280 0.000 2.466 247 L HA 0.478 4.818 4.340 0.001 0.000 0.258 247 L C -1.753 174.776 176.870 -0.569 0.000 0.973 247 L CA -0.393 54.242 54.840 -0.342 0.000 0.826 247 L CB 2.333 44.160 42.059 -0.388 0.000 1.372 247 L HN 0.761 nan 8.230 nan 0.000 0.409 248 Q N 3.600 123.170 119.800 -0.383 0.000 2.348 248 Q HA 0.920 5.260 4.340 0.001 0.000 0.271 248 Q C -1.562 174.267 176.000 -0.286 0.000 1.067 248 Q CA -0.961 54.606 55.803 -0.393 0.000 0.839 248 Q CB 2.487 31.029 28.738 -0.327 0.000 1.354 248 Q HN 0.851 nan 8.270 nan 0.000 0.447 249 A N 1.613 124.279 122.820 -0.258 0.000 2.343 249 A HA 0.661 4.982 4.320 0.001 0.000 0.308 249 A C -0.412 177.222 177.584 0.083 0.000 1.092 249 A CA -0.500 51.463 52.037 -0.122 0.000 0.751 249 A CB 1.611 20.490 19.000 -0.202 0.000 1.203 249 A HN 0.825 nan 8.150 nan 0.000 0.452 250 T N -0.363 114.209 114.554 0.030 0.000 2.918 250 T HA 0.739 5.089 4.350 0.001 0.000 0.286 250 T C -0.801 173.716 174.700 -0.305 0.000 1.026 250 T CA -0.677 61.386 62.100 -0.063 0.000 1.031 250 T CB 1.383 70.200 68.868 -0.085 0.000 1.046 250 T HN 1.095 nan 8.240 nan 0.000 0.479 251 L N 1.629 122.491 121.223 -0.601 0.000 2.476 251 L HA 0.519 4.859 4.340 0.001 0.000 0.269 251 L C -1.728 174.773 176.870 -0.615 0.000 0.965 251 L CA -0.436 53.960 54.840 -0.740 0.000 0.845 251 L CB 2.020 43.437 42.059 -1.071 0.000 1.259 251 L HN 0.659 nan 8.230 nan 0.000 0.403 252 D N 4.410 124.531 120.400 -0.466 0.000 2.325 252 D HA 0.434 5.074 4.640 0.001 0.000 0.251 252 D C -0.170 175.936 176.300 -0.323 0.000 1.196 252 D CA 0.333 54.136 54.000 -0.327 0.000 0.866 252 D CB 1.358 42.038 40.800 -0.200 0.000 1.101 252 D HN 0.383 nan 8.370 nan 0.000 0.476 253 V N -0.587 119.127 119.914 -0.333 0.000 2.769 253 V HA 0.471 4.591 4.120 0.001 0.000 0.312 253 V C 0.144 176.111 176.094 -0.211 0.000 1.061 253 V CA -1.069 61.053 62.300 -0.296 0.000 0.931 253 V CB 2.083 33.670 31.823 -0.394 0.000 1.010 253 V HN 0.290 nan 8.190 nan 0.000 0.433 254 E N 2.323 122.428 120.200 -0.159 0.000 2.415 254 E HA 0.306 4.656 4.350 0.001 0.000 0.263 254 E C 0.842 177.374 176.600 -0.114 0.000 0.995 254 E CA 0.290 56.622 56.400 -0.114 0.000 0.915 254 E CB 1.431 31.081 29.700 -0.083 0.000 0.951 254 E HN 1.033 nan 8.360 nan 0.000 0.449 255 A N 3.564 126.331 122.820 -0.090 0.000 2.253 255 A HA 0.047 4.367 4.320 0.001 0.000 0.225 255 A C 1.144 178.703 177.584 -0.042 0.000 1.521 255 A CA 0.841 52.836 52.037 -0.069 0.000 1.494 255 A CB -0.586 18.387 19.000 -0.044 0.000 0.804 255 A HN 0.682 nan 8.150 nan 0.000 0.614 256 G N -1.726 107.044 108.800 -0.050 0.000 3.581 256 G HA2 0.219 4.180 3.960 0.001 0.000 0.248 256 G HA3 0.219 4.180 3.960 0.001 0.000 0.248 256 G C 0.688 175.570 174.900 -0.030 0.000 1.037 256 G CA 0.160 45.244 45.100 -0.027 0.000 0.902 256 G HN 0.505 nan 8.290 nan 0.000 0.512 257 E N 0.259 120.419 120.200 -0.066 0.000 2.465 257 E HA 0.072 4.422 4.350 0.001 0.000 0.209 257 E C 1.604 178.153 176.600 -0.085 0.000 0.951 257 E CA -0.009 56.346 56.400 -0.075 0.000 0.997 257 E CB 0.516 30.149 29.700 -0.112 0.000 1.025 257 E HN 0.264 nan 8.360 nan 0.000 0.500 258 E N 1.801 121.928 120.200 -0.122 0.000 2.147 258 E HA -0.144 4.206 4.350 0.001 0.000 0.199 258 E C 0.724 177.375 176.600 0.085 0.000 1.005 258 E CA 1.033 57.322 56.400 -0.185 0.000 0.810 258 E CB -0.181 29.374 29.700 -0.242 0.000 0.736 258 E HN 0.163 nan 8.360 nan 0.000 0.460 259 A N 0.034 122.938 122.820 0.140 0.000 2.548 259 A HA 0.379 4.700 4.320 0.001 0.000 0.247 259 A C 1.421 179.096 177.584 0.152 0.000 1.067 259 A CA 0.776 52.919 52.037 0.177 0.000 0.757 259 A CB -0.543 18.529 19.000 0.121 0.000 0.996 259 A HN 0.447 nan 8.150 nan 0.000 0.504 260 G N 1.447 110.371 108.800 0.206 0.000 2.213 260 G HA2 -0.194 3.767 3.960 0.001 0.000 0.236 260 G HA3 -0.194 3.767 3.960 0.001 0.000 0.236 260 G C 0.178 175.225 174.900 0.245 0.000 0.991 260 G CA 0.192 45.412 45.100 0.200 0.000 0.629 260 G HN 0.777 nan 8.290 nan 0.000 0.517 261 L N 1.099 122.478 121.223 0.260 0.000 2.395 261 L HA 0.677 5.017 4.340 0.001 0.000 0.269 261 L C 0.708 177.807 176.870 0.383 0.000 1.133 261 L CA 0.093 55.110 54.840 0.294 0.000 0.812 261 L CB 1.477 43.671 42.059 0.225 0.000 1.125 261 L HN 0.496 nan 8.230 nan 0.000 0.452 262 A N 1.736 124.718 122.820 0.270 0.000 2.539 262 A HA 0.522 4.842 4.320 0.001 0.000 0.296 262 A C -1.371 176.046 177.584 -0.280 0.000 1.073 262 A CA -0.496 51.525 52.037 -0.026 0.000 0.700 262 A CB 1.656 20.431 19.000 -0.376 0.000 1.296 262 A HN 0.728 nan 8.150 nan 0.000 0.405 263 c N 1.574 119.802 118.600 -0.619 0.000 2.307 263 c HA 0.765 5.336 4.570 0.001 0.000 0.340 263 c C 0.283 174.082 174.090 -0.486 0.000 1.275 263 c CA -0.393 55.402 56.329 -0.889 0.000 1.811 263 c CB -0.184 41.684 42.510 -1.069 0.000 2.372 263 c HN 0.833 nan 8.230 nan 0.000 0.531 264 R N 4.522 124.798 120.500 -0.374 0.000 2.494 264 R HA 0.739 5.080 4.340 0.001 0.000 0.305 264 R C -1.679 174.572 176.300 -0.082 0.000 0.959 264 R CA -0.405 55.612 56.100 -0.139 0.000 0.864 264 R CB 1.621 31.964 30.300 0.072 0.000 1.159 264 R HN 0.644 nan 8.270 nan 0.000 0.446 265 V N 4.988 124.887 119.914 -0.024 0.000 2.448 265 V HA 0.379 4.499 4.120 0.001 0.000 0.295 265 V C -0.490 175.672 176.094 0.113 0.000 1.025 265 V CA -0.840 61.464 62.300 0.007 0.000 0.859 265 V CB 1.743 33.509 31.823 -0.096 0.000 0.988 265 V HN 0.713 nan 8.190 nan 0.000 0.431 266 K N 4.215 124.746 120.400 0.219 0.000 2.182 266 K HA 0.654 4.974 4.320 0.001 0.000 0.262 266 K C -0.895 175.783 176.600 0.130 0.000 0.957 266 K CA -0.756 55.602 56.287 0.119 0.000 0.842 266 K CB 1.964 34.475 32.500 0.018 0.000 1.099 266 K HN 0.763 nan 8.250 nan 0.000 0.438 267 H N 0.563 119.623 119.070 -0.016 0.000 3.085 267 H HA 0.008 4.565 4.556 0.001 0.000 0.356 267 H C 0.536 175.872 175.328 0.013 0.000 1.178 267 H CA -0.137 55.902 56.048 -0.015 0.000 1.214 267 H CB 2.065 31.814 29.762 -0.021 0.000 1.881 267 H HN 0.723 nan 8.280 nan 0.000 0.538 268 S N 2.013 117.400 115.700 -0.522 0.000 2.400 268 S HA -0.233 4.237 4.470 0.001 0.000 0.232 268 S C 1.944 176.517 174.600 -0.047 0.000 1.025 268 S CA 1.682 59.730 58.200 -0.253 0.000 0.993 268 S CB -0.458 62.573 63.200 -0.281 0.000 0.808 268 S HN 0.598 nan 8.310 nan 0.000 0.478 269 S N 2.254 118.030 115.700 0.128 0.000 2.442 269 S HA 0.078 4.548 4.470 0.001 0.000 0.236 269 S C 1.751 176.452 174.600 0.167 0.000 1.007 269 S CA 0.964 59.309 58.200 0.241 0.000 0.965 269 S CB -0.841 62.600 63.200 0.401 0.000 0.773 269 S HN 0.570 nan 8.310 nan 0.000 0.504 270 L N 0.955 122.269 121.223 0.153 0.000 2.341 270 L HA 0.246 4.587 4.340 0.001 0.000 0.214 270 L C 1.837 178.742 176.870 0.058 0.000 1.115 270 L CA 0.388 55.289 54.840 0.102 0.000 0.820 270 L CB -1.067 41.051 42.059 0.098 0.000 0.944 270 L HN 0.568 nan 8.230 nan 0.000 0.452 271 G N 0.166 108.990 108.800 0.039 0.000 2.273 271 G HA2 -0.168 3.792 3.960 0.001 0.000 0.280 271 G HA3 -0.168 3.792 3.960 0.001 0.000 0.280 271 G C 0.956 175.859 174.900 0.005 0.000 1.047 271 G CA 0.375 45.486 45.100 0.017 0.000 0.869 271 G HN 0.678 nan 8.290 nan 0.000 0.502 272 G N -1.721 107.076 108.800 -0.005 0.000 2.253 272 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 272 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 272 G C 0.527 175.423 174.900 -0.007 0.000 0.998 272 G CA 0.745 45.835 45.100 -0.018 0.000 0.621 272 G HN 1.121 nan 8.290 nan 0.000 0.524 273 Q N 2.270 122.076 119.800 0.011 0.000 3.026 273 Q HA 0.198 4.539 4.340 0.001 0.000 0.258 273 Q C -0.398 175.617 176.000 0.024 0.000 1.388 273 Q CA -0.037 55.778 55.803 0.020 0.000 1.000 273 Q CB 0.070 28.826 28.738 0.030 0.000 1.634 273 Q HN 0.520 nan 8.270 nan 0.000 0.571 274 D N 1.396 121.804 120.400 0.012 0.000 2.506 274 D HA -0.033 4.607 4.640 0.001 0.000 0.234 274 D C 0.574 176.883 176.300 0.015 0.000 1.143 274 D CA 0.270 54.280 54.000 0.016 0.000 0.871 274 D CB 0.940 41.743 40.800 0.005 0.000 1.190 274 D HN 0.243 nan 8.370 nan 0.000 0.459 275 I N 2.603 123.180 120.570 0.011 0.000 2.533 275 I HA 0.061 4.231 4.170 0.001 0.000 0.284 275 I C 0.651 176.735 176.117 -0.056 0.000 1.109 275 I CA 0.099 61.393 61.300 -0.009 0.000 1.412 275 I CB -0.536 37.454 38.000 -0.016 0.000 1.396 275 I HN 0.167 nan 8.210 nan 0.000 0.543 276 I N 7.403 127.930 120.570 -0.072 0.000 2.382 276 I HA 0.390 4.561 4.170 0.001 0.000 0.286 276 I C -0.421 175.566 176.117 -0.217 0.000 1.002 276 I CA -0.460 60.721 61.300 -0.197 0.000 1.135 276 I CB 1.532 39.396 38.000 -0.227 0.000 1.288 276 I HN 0.257 nan 8.210 nan 0.000 0.448 277 L N 6.765 127.825 121.223 -0.272 0.000 2.319 277 L HA 0.468 4.809 4.340 0.001 0.000 0.281 277 L C -0.958 175.813 176.870 -0.165 0.000 1.005 277 L CA -0.729 54.027 54.840 -0.141 0.000 0.828 277 L CB 1.075 43.096 42.059 -0.062 0.000 1.227 277 L HN 0.450 nan 8.230 nan 0.000 0.415 278 Y N 2.084 122.429 120.300 0.075 0.000 2.319 278 Y HA 0.110 4.661 4.550 0.001 0.000 0.328 278 Y C 0.425 176.447 175.900 0.203 0.000 1.133 278 Y CA -0.044 58.141 58.100 0.141 0.000 1.265 278 Y CB 0.912 39.434 38.460 0.102 0.000 1.218 278 Y HN 0.552 nan 8.280 nan 0.000 0.508 279 W N 0.000 121.468 121.300 0.279 0.000 2.388 279 W HA 0.000 4.661 4.660 0.002 0.000 0.303 279 W CA 0.000 57.490 57.345 0.241 0.000 1.226 279 W CB 0.000 29.617 29.460 0.262 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535