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 3g7g_1_H DATA FIRST_RESID 5 DATA SEQUENCE NIKEMNYEEV FSITITVDKP ILIGQDDIVG RRQLIPIISG KVSGNNFNGK DATA SEQUENCE VLPGGIDSQI VRPDGKCELS ARYAIRLDDG AAIYIENNGI RTVPDEYIEA DATA SEQUENCE VKSGXXVDPN AYYFRTIPTF ETYSPKYKWM MNHIFVCCAS RLPENVLLKF DATA SEQUENCE YKIS 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.512 175.510 0.003 0.000 1.280 5 N CA 0.000 53.051 53.050 0.002 0.000 0.885 5 N CB 0.000 38.488 38.487 0.001 0.000 1.341 6 I N 1.431 122.003 120.570 0.004 0.000 2.918 6 I HA 0.237 4.407 4.170 -0.000 0.000 0.301 6 I C -0.591 175.529 176.117 0.005 0.000 1.312 6 I CA -0.837 60.467 61.300 0.005 0.000 1.007 6 I CB 2.424 40.429 38.000 0.007 0.000 1.281 6 I HN 0.331 nan 8.210 nan 0.000 0.440 7 K N 3.701 124.105 120.400 0.006 0.000 2.379 7 K HA 0.178 4.498 4.320 -0.000 0.000 0.284 7 K C 0.013 176.618 176.600 0.008 0.000 1.044 7 K CA -0.306 55.985 56.287 0.006 0.000 0.974 7 K CB 0.877 33.381 32.500 0.007 0.000 0.962 7 K HN 0.487 nan 8.250 nan 0.000 0.474 8 E N 2.041 122.243 120.200 0.004 0.000 2.442 8 E HA -0.095 4.254 4.350 -0.000 0.000 0.260 8 E C -0.146 176.462 176.600 0.014 0.000 1.148 8 E CA -0.198 56.206 56.400 0.007 0.000 0.976 8 E CB 0.502 30.202 29.700 -0.000 0.000 0.967 8 E HN 0.287 nan 8.360 nan 0.000 0.454 9 M N 4.094 123.709 119.600 0.024 0.000 2.435 9 M HA 0.034 4.514 4.480 -0.000 0.000 0.338 9 M C -1.136 175.196 176.300 0.053 0.000 1.628 9 M CA 0.406 55.734 55.300 0.047 0.000 1.215 9 M CB -0.497 32.136 32.600 0.055 0.000 1.905 9 M HN 0.204 nan 8.290 nan 0.000 0.457 10 N N 4.259 122.989 118.700 0.051 0.000 2.312 10 N HA 0.636 5.376 4.740 -0.000 0.000 0.296 10 N C -1.722 173.845 175.510 0.096 0.000 1.193 10 N CA -0.273 52.777 53.050 -0.001 0.000 0.773 10 N CB 1.942 40.398 38.487 -0.052 0.000 1.435 10 N HN 0.646 nan 8.380 nan 0.000 0.484 11 Y N -1.835 118.469 120.300 0.007 0.000 2.624 11 Y HA 0.586 5.136 4.550 -0.000 0.000 0.334 11 Y C -1.540 174.399 175.900 0.065 0.000 1.155 11 Y CA -0.933 57.188 58.100 0.037 0.000 1.046 11 Y CB 1.270 39.761 38.460 0.052 0.000 1.316 11 Y HN 0.158 nan 8.280 nan 0.000 0.457 12 E N 1.726 122.106 120.200 0.301 0.000 2.246 12 E HA 0.168 4.517 4.350 -0.000 0.000 0.266 12 E C -1.542 175.215 176.600 0.261 0.000 0.880 12 E CA -0.789 55.720 56.400 0.182 0.000 0.762 12 E CB 2.628 32.336 29.700 0.013 0.000 1.180 12 E HN 0.845 nan 8.360 nan 0.000 0.416 13 E N 2.369 122.695 120.200 0.210 0.000 2.299 13 E HA 0.105 4.455 4.350 -0.000 0.000 0.272 13 E C 0.834 177.393 176.600 -0.068 0.000 1.043 13 E CA -0.112 56.218 56.400 -0.118 0.000 0.895 13 E CB 0.705 30.267 29.700 -0.229 0.000 1.011 13 E HN 0.370 nan 8.360 nan 0.000 0.432 14 V N 2.866 122.738 119.914 -0.071 0.000 2.922 14 V HA 0.312 4.431 4.120 -0.000 0.000 0.242 14 V C 0.255 176.400 176.094 0.084 0.000 1.094 14 V CA 0.428 62.757 62.300 0.048 0.000 1.106 14 V CB -0.691 31.274 31.823 0.236 0.000 0.799 14 V HN 0.583 nan 8.190 nan 0.000 0.474 15 F N -2.042 117.812 119.950 -0.160 0.000 2.799 15 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 15 F C -1.041 174.791 175.800 0.054 0.000 1.155 15 F CA -0.788 57.151 58.000 -0.100 0.000 0.916 15 F CB 0.819 39.680 39.000 -0.230 0.000 1.294 15 F HN -0.179 nan 8.300 nan 0.000 0.447 16 S N 1.236 117.071 115.700 0.225 0.000 2.600 16 S HA 0.857 5.327 4.470 -0.000 0.000 0.300 16 S C -1.069 173.735 174.600 0.340 0.000 1.087 16 S CA -0.793 57.525 58.200 0.197 0.000 0.965 16 S CB 1.863 65.123 63.200 0.100 0.000 1.089 16 S HN 0.590 nan 8.310 nan 0.000 0.496 17 I N 1.593 122.347 120.570 0.307 0.000 2.534 17 I HA 0.310 4.479 4.170 -0.000 0.000 0.288 17 I C -0.753 175.453 176.117 0.149 0.000 1.077 17 I CA -0.457 61.008 61.300 0.276 0.000 1.051 17 I CB 2.356 40.590 38.000 0.390 0.000 1.234 17 I HN 0.434 nan 8.210 nan 0.000 0.425 18 T N 6.752 121.368 114.554 0.103 0.000 2.753 18 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 18 T C -0.073 174.649 174.700 0.037 0.000 0.981 18 T CA -0.243 61.890 62.100 0.055 0.000 0.956 18 T CB 0.636 69.531 68.868 0.045 0.000 0.936 18 T HN 0.265 nan 8.240 nan 0.000 0.463 19 I N 2.862 123.438 120.570 0.011 0.000 2.412 19 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 19 I C 0.330 176.437 176.117 -0.017 0.000 0.987 19 I CA -0.710 60.577 61.300 -0.021 0.000 1.180 19 I CB 1.879 39.834 38.000 -0.075 0.000 1.340 19 I HN 0.473 nan 8.210 nan 0.000 0.455 20 T N 5.867 120.410 114.554 -0.018 0.000 2.767 20 T HA 0.447 4.796 4.350 -0.000 0.000 0.284 20 T C -0.190 174.496 174.700 -0.024 0.000 0.973 20 T CA -0.509 61.583 62.100 -0.013 0.000 0.996 20 T CB 1.416 70.281 68.868 -0.004 0.000 0.927 20 T HN 0.414 nan 8.240 nan 0.000 0.456 21 V N 0.684 120.586 119.914 -0.020 0.000 2.667 21 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 21 V C -0.040 176.047 176.094 -0.013 0.000 1.048 21 V CA -1.051 61.235 62.300 -0.023 0.000 0.928 21 V CB 1.899 33.706 31.823 -0.028 0.000 1.004 21 V HN 0.634 nan 8.190 nan 0.000 0.444 22 D N 1.677 122.070 120.400 -0.012 0.000 2.433 22 D HA 0.268 4.908 4.640 -0.000 0.000 0.255 22 D C 0.108 176.405 176.300 -0.006 0.000 1.226 22 D CA -0.401 53.595 54.000 -0.006 0.000 1.015 22 D CB 0.976 41.773 40.800 -0.004 0.000 1.091 22 D HN 0.648 nan 8.370 nan 0.000 0.527 23 K N 1.100 121.498 120.400 -0.002 0.000 2.414 23 K HA 0.177 4.497 4.320 -0.000 0.000 0.272 23 K C -2.079 174.519 176.600 -0.004 0.000 0.993 23 K CA -1.090 55.196 56.287 -0.002 0.000 0.964 23 K CB -0.253 32.247 32.500 0.001 0.000 0.925 23 K HN 0.273 nan 8.250 nan 0.000 0.487 24 P HA 0.043 nan 4.420 nan 0.000 0.266 24 P C -0.334 176.964 177.300 -0.003 0.000 1.195 24 P CA 0.267 63.363 63.100 -0.007 0.000 0.768 24 P CB 0.290 31.985 31.700 -0.009 0.000 0.838 25 I N 3.205 123.774 120.570 -0.002 0.000 2.287 25 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 25 I C 0.380 176.497 176.117 0.000 0.000 1.069 25 I CA -0.847 60.453 61.300 0.001 0.000 1.237 25 I CB 0.430 38.432 38.000 0.003 0.000 1.418 25 I HN 0.173 nan 8.210 nan 0.000 0.481 26 L N 8.119 129.343 121.223 0.000 0.000 2.361 26 L HA 0.238 4.578 4.340 -0.000 0.000 0.278 26 L C 0.639 177.510 176.870 0.002 0.000 1.113 26 L CA 0.561 55.401 54.840 0.000 0.000 0.849 26 L CB 0.427 42.486 42.059 0.001 0.000 1.155 26 L HN 0.438 nan 8.230 nan 0.000 0.452 27 I N 3.618 124.189 120.570 0.002 0.000 2.522 27 I HA 0.400 4.570 4.170 -0.000 0.000 0.240 27 I C 1.141 177.260 176.117 0.003 0.000 1.078 27 I CA 0.915 62.217 61.300 0.003 0.000 1.422 27 I CB -1.436 36.567 38.000 0.004 0.000 1.188 27 I HN 0.693 nan 8.210 nan 0.000 0.442 28 G N -0.012 108.789 108.800 0.002 0.000 2.506 28 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 28 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 28 G C -1.670 173.231 174.900 0.002 0.000 1.425 28 G CA -0.380 44.721 45.100 0.002 0.000 0.788 28 G HN 0.130 nan 8.290 nan 0.000 0.490 29 Q N -0.289 119.513 119.800 0.002 0.000 2.309 29 Q HA 0.533 4.872 4.340 -0.000 0.000 0.273 29 Q C -1.868 174.134 176.000 0.002 0.000 1.040 29 Q CA -0.755 55.050 55.803 0.002 0.000 0.834 29 Q CB 2.606 31.345 28.738 0.002 0.000 1.345 29 Q HN 0.811 nan 8.270 nan 0.000 0.414 30 D N 0.711 121.112 120.400 0.002 0.000 2.652 30 D HA 0.231 4.870 4.640 -0.000 0.000 0.285 30 D C -0.562 175.740 176.300 0.002 0.000 1.173 30 D CA -0.452 53.549 54.000 0.002 0.000 0.981 30 D CB 0.866 41.667 40.800 0.002 0.000 1.440 30 D HN 0.395 nan 8.370 nan 0.000 0.485 31 D N -0.811 119.590 120.400 0.002 0.000 2.319 31 D HA 0.194 4.834 4.640 -0.000 0.000 0.230 31 D C 0.944 177.246 176.300 0.002 0.000 1.094 31 D CA 0.339 54.340 54.000 0.002 0.000 0.856 31 D CB 0.108 40.909 40.800 0.002 0.000 0.915 31 D HN 0.400 nan 8.370 nan 0.000 0.517 32 I N -1.784 118.787 120.570 0.002 0.000 3.673 32 I HA -0.020 4.150 4.170 -0.000 0.000 0.281 32 I C 2.207 178.326 176.117 0.003 0.000 1.182 32 I CA 0.031 61.333 61.300 0.002 0.000 1.391 32 I CB -0.771 37.230 38.000 0.002 0.000 1.383 32 I HN -0.110 nan 8.210 nan 0.000 0.456 33 V N -0.518 119.397 119.914 0.003 0.000 2.446 33 V HA 0.689 4.809 4.120 -0.000 0.000 0.244 33 V C 1.260 177.356 176.094 0.002 0.000 1.039 33 V CA 0.801 63.103 62.300 0.003 0.000 1.045 33 V CB -1.282 30.543 31.823 0.003 0.000 0.681 33 V HN 0.769 nan 8.190 nan 0.000 0.459 34 G N 0.376 109.177 108.800 0.002 0.000 2.384 34 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.204 34 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.204 34 G C -0.471 174.430 174.900 0.001 0.000 1.237 34 G CA -0.160 44.941 45.100 0.002 0.000 1.060 34 G HN 0.688 nan 8.290 nan 0.000 0.514 35 R N 0.338 120.838 120.500 -0.001 0.000 2.310 35 R HA 0.656 4.996 4.340 -0.000 0.000 0.324 35 R C -0.176 176.121 176.300 -0.004 0.000 0.955 35 R CA -0.804 55.295 56.100 -0.002 0.000 0.830 35 R CB 0.977 31.276 30.300 -0.002 0.000 1.154 35 R HN 0.630 nan 8.270 nan 0.000 0.458 36 R N 3.390 123.889 120.500 -0.002 0.000 2.294 36 R HA 0.226 4.566 4.340 -0.000 0.000 0.319 36 R C -1.336 174.962 176.300 -0.003 0.000 0.984 36 R CA -0.258 55.841 56.100 -0.002 0.000 0.861 36 R CB 1.038 31.339 30.300 0.001 0.000 1.104 36 R HN 0.775 nan 8.270 nan 0.000 0.451 37 Q N 4.094 123.891 119.800 -0.005 0.000 2.418 37 Q HA 0.430 4.770 4.340 -0.000 0.000 0.282 37 Q C -1.512 174.486 176.000 -0.003 0.000 1.044 37 Q CA -1.002 54.798 55.803 -0.005 0.000 0.813 37 Q CB 1.760 30.492 28.738 -0.010 0.000 1.428 37 Q HN 0.468 nan 8.270 nan 0.000 0.402 38 L N 2.260 123.483 121.223 0.000 0.000 2.313 38 L HA 0.526 4.866 4.340 -0.000 0.000 0.283 38 L C -0.709 176.161 176.870 -0.000 0.000 1.013 38 L CA -1.176 53.667 54.840 0.004 0.000 0.816 38 L CB 1.525 43.590 42.059 0.011 0.000 1.236 38 L HN 0.594 nan 8.230 nan 0.000 0.419 39 I N 4.467 125.036 120.570 -0.002 0.000 2.330 39 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 39 I C -2.256 173.856 176.117 -0.008 0.000 1.025 39 I CA -2.779 58.515 61.300 -0.010 0.000 1.197 39 I CB 0.944 38.932 38.000 -0.020 0.000 1.358 39 I HN 0.218 nan 8.210 nan 0.000 0.467 40 P HA 0.261 nan 4.420 nan 0.000 0.271 40 P C -0.120 177.168 177.300 -0.020 0.000 1.220 40 P CA -0.111 62.987 63.100 -0.004 0.000 0.768 40 P CB 0.686 32.386 31.700 0.001 0.000 0.848 41 I N 4.425 124.978 120.570 -0.029 0.000 2.337 41 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 41 I C 1.627 177.727 176.117 -0.029 0.000 1.046 41 I CA -0.123 61.141 61.300 -0.059 0.000 1.324 41 I CB 0.548 38.474 38.000 -0.124 0.000 1.409 41 I HN 0.336 nan 8.210 nan 0.000 0.494 42 I N 3.676 124.232 120.570 -0.024 0.000 2.296 42 I HA -0.026 4.144 4.170 -0.000 0.000 0.242 42 I C 1.025 177.138 176.117 -0.006 0.000 1.087 42 I CA 1.019 62.313 61.300 -0.009 0.000 1.393 42 I CB -0.415 37.581 38.000 -0.006 0.000 1.093 42 I HN 0.671 nan 8.210 nan 0.000 0.421 43 S N -0.758 114.935 115.700 -0.011 0.000 2.688 43 S HA 0.790 5.260 4.470 -0.000 0.000 0.275 43 S C -0.480 174.116 174.600 -0.006 0.000 1.175 43 S CA -0.379 57.819 58.200 -0.002 0.000 0.818 43 S CB 2.274 65.476 63.200 0.004 0.000 1.157 43 S HN 0.349 nan 8.310 nan 0.000 0.482 44 G N 0.084 108.891 108.800 0.012 0.000 2.691 44 G HA2 0.514 4.474 3.960 -0.000 0.000 0.298 44 G HA3 0.514 4.474 3.960 -0.000 0.000 0.298 44 G C -2.068 172.859 174.900 0.045 0.000 1.471 44 G CA -0.774 44.342 45.100 0.026 0.000 0.912 44 G HN 0.697 nan 8.290 nan 0.000 0.553 45 K N 1.534 121.968 120.400 0.057 0.000 2.206 45 K HA 0.665 4.985 4.320 -0.000 0.000 0.264 45 K C -0.786 175.876 176.600 0.103 0.000 0.967 45 K CA -0.583 55.741 56.287 0.062 0.000 0.844 45 K CB 1.876 34.407 32.500 0.051 0.000 1.099 45 K HN 0.251 nan 8.250 nan 0.000 0.441 46 V N 2.865 122.840 119.914 0.101 0.000 2.398 46 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 46 V C -0.560 175.624 176.094 0.150 0.000 1.026 46 V CA -0.604 61.791 62.300 0.159 0.000 0.868 46 V CB 1.448 33.321 31.823 0.084 0.000 0.982 46 V HN 0.793 nan 8.190 nan 0.000 0.443 47 S N 2.375 118.206 115.700 0.218 0.000 2.547 47 S HA 0.949 5.419 4.470 -0.000 0.000 0.281 47 S C 0.063 174.807 174.600 0.240 0.000 1.118 47 S CA -0.267 58.042 58.200 0.183 0.000 0.947 47 S CB 2.041 65.317 63.200 0.128 0.000 1.053 47 S HN 1.320 nan 8.310 nan 0.000 0.482 48 G N 1.582 110.511 108.800 0.215 0.000 2.356 48 G HA2 0.262 4.222 3.960 -0.000 0.000 0.294 48 G HA3 0.262 4.222 3.960 -0.000 0.000 0.294 48 G C -1.736 173.273 174.900 0.182 0.000 1.423 48 G CA -0.990 44.236 45.100 0.211 0.000 0.806 48 G HN 0.631 nan 8.290 nan 0.000 0.527 49 N N 0.358 119.144 118.700 0.143 0.000 2.438 49 N HA 0.019 4.759 4.740 -0.000 0.000 0.267 49 N C 0.404 176.012 175.510 0.162 0.000 1.222 49 N CA 0.658 53.777 53.050 0.114 0.000 0.930 49 N CB -0.213 38.315 38.487 0.069 0.000 1.083 49 N HN 0.604 nan 8.380 nan 0.000 0.476 50 N N 2.098 120.880 118.700 0.138 0.000 2.721 50 N HA -0.252 4.487 4.740 -0.000 0.000 0.249 50 N C -1.350 174.314 175.510 0.256 0.000 1.072 50 N CA 0.520 53.659 53.050 0.149 0.000 0.710 50 N CB -1.111 37.450 38.487 0.123 0.000 0.993 50 N HN 0.490 nan 8.380 nan 0.000 0.547 51 F N 0.581 120.552 119.950 0.034 0.000 3.020 51 F HA 0.294 4.821 4.527 -0.000 0.000 0.389 51 F C -1.143 174.620 175.800 -0.062 0.000 1.265 51 F CA -0.641 57.343 58.000 -0.027 0.000 1.195 51 F CB 0.513 39.498 39.000 -0.024 0.000 2.250 51 F HN -0.083 nan 8.300 nan 0.000 0.627 52 N N 1.457 120.127 118.700 -0.050 0.000 2.269 52 N HA 0.852 5.592 4.740 -0.000 0.000 0.304 52 N C -0.041 175.396 175.510 -0.121 0.000 1.072 52 N CA -0.262 52.769 53.050 -0.032 0.000 0.802 52 N CB 2.358 40.848 38.487 0.005 0.000 1.348 52 N HN 0.623 nan 8.380 nan 0.000 0.484 53 G N 0.474 109.226 108.800 -0.080 0.000 2.392 53 G HA2 0.260 4.220 3.960 -0.000 0.000 0.260 53 G HA3 0.260 4.220 3.960 -0.000 0.000 0.260 53 G C -1.866 173.007 174.900 -0.044 0.000 1.226 53 G CA -0.625 44.417 45.100 -0.097 0.000 0.913 53 G HN 0.598 nan 8.290 nan 0.000 0.483 54 K N -1.048 119.324 120.400 -0.046 0.000 2.509 54 K HA 0.765 5.085 4.320 -0.000 0.000 0.266 54 K C -1.206 175.402 176.600 0.013 0.000 0.987 54 K CA -0.854 55.430 56.287 -0.004 0.000 0.868 54 K CB 2.293 34.790 32.500 -0.005 0.000 1.421 54 K HN 0.427 nan 8.250 nan 0.000 0.444 55 V N 2.659 122.603 119.914 0.049 0.000 2.614 55 V HA 0.161 4.281 4.120 -0.000 0.000 0.291 55 V C 0.471 176.603 176.094 0.063 0.000 1.049 55 V CA -0.541 61.812 62.300 0.089 0.000 1.038 55 V CB 0.698 32.573 31.823 0.087 0.000 0.980 55 V HN 0.551 nan 8.190 nan 0.000 0.481 56 L N 6.219 127.492 121.223 0.083 0.000 2.454 56 L HA 0.423 4.763 4.340 -0.000 0.000 0.256 56 L C -1.848 175.063 176.870 0.068 0.000 1.136 56 L CA -1.632 53.244 54.840 0.061 0.000 0.804 56 L CB 0.706 42.801 42.059 0.060 0.000 1.181 56 L HN 0.484 nan 8.230 nan 0.000 0.469 57 P HA 0.198 nan 4.420 nan 0.000 0.273 57 P C 0.376 177.716 177.300 0.066 0.000 1.250 57 P CA 0.065 63.192 63.100 0.045 0.000 0.793 57 P CB 0.636 32.352 31.700 0.026 0.000 1.011 58 G N -1.280 107.557 108.800 0.061 0.000 2.176 58 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.232 58 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.232 58 G C 0.534 175.498 174.900 0.106 0.000 0.986 58 G CA -0.218 44.927 45.100 0.074 0.000 0.643 58 G HN 0.884 nan 8.290 nan 0.000 0.522 59 G N 0.288 109.155 108.800 0.111 0.000 2.354 59 G HA2 0.536 4.496 3.960 -0.000 0.000 0.266 59 G HA3 0.536 4.496 3.960 -0.000 0.000 0.266 59 G C -0.145 174.800 174.900 0.075 0.000 1.242 59 G CA -0.052 45.127 45.100 0.133 0.000 0.923 59 G HN 0.473 nan 8.290 nan 0.000 0.476 60 I N 2.325 122.954 120.570 0.099 0.000 2.533 60 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 60 I C -1.250 174.910 176.117 0.072 0.000 1.056 60 I CA -0.829 60.508 61.300 0.062 0.000 1.057 60 I CB 2.314 40.350 38.000 0.059 0.000 1.240 60 I HN 0.362 nan 8.210 nan 0.000 0.423 61 D N 3.941 124.362 120.400 0.036 0.000 2.329 61 D HA 0.193 4.833 4.640 -0.000 0.000 0.232 61 D C -0.420 175.895 176.300 0.026 0.000 1.088 61 D CA 0.149 54.173 54.000 0.040 0.000 0.835 61 D CB 1.453 42.267 40.800 0.022 0.000 1.078 61 D HN 0.392 nan 8.370 nan 0.000 0.495 62 S N 3.504 119.223 115.700 0.032 0.000 2.422 62 S HA 0.361 4.831 4.470 -0.000 0.000 0.298 62 S C -0.612 173.994 174.600 0.010 0.000 1.118 62 S CA -0.584 57.629 58.200 0.021 0.000 1.083 62 S CB 0.382 63.599 63.200 0.027 0.000 0.971 62 S HN 0.413 nan 8.310 nan 0.000 0.478 63 Q N 3.199 122.997 119.800 -0.003 0.000 2.375 63 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 63 Q C -1.304 174.687 176.000 -0.015 0.000 1.074 63 Q CA -0.748 55.045 55.803 -0.017 0.000 0.808 63 Q CB 2.682 31.396 28.738 -0.039 0.000 1.327 63 Q HN 0.725 nan 8.270 nan 0.000 0.441 64 I N 1.321 121.881 120.570 -0.017 0.000 2.478 64 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 64 I C -1.350 174.757 176.117 -0.017 0.000 1.042 64 I CA -0.764 60.528 61.300 -0.012 0.000 1.067 64 I CB 1.652 39.649 38.000 -0.004 0.000 1.233 64 I HN 0.376 nan 8.210 nan 0.000 0.431 65 V N 8.138 128.042 119.914 -0.017 0.000 2.372 65 V HA 0.417 4.537 4.120 -0.000 0.000 0.261 65 V C 0.647 176.739 176.094 -0.003 0.000 1.055 65 V CA -0.656 61.636 62.300 -0.013 0.000 0.930 65 V CB 0.186 32.003 31.823 -0.011 0.000 1.031 65 V HN 0.615 nan 8.190 nan 0.000 0.479 66 R N 5.631 126.131 120.500 -0.001 0.000 2.707 66 R HA 0.207 4.546 4.340 -0.000 0.000 0.270 66 R C -1.477 174.826 176.300 0.005 0.000 1.083 66 R CA -2.063 54.038 56.100 0.003 0.000 1.182 66 R CB -0.003 30.300 30.300 0.004 0.000 1.084 66 R HN 0.312 nan 8.270 nan 0.000 0.528 67 P HA -0.146 nan 4.420 nan 0.000 0.218 67 P C 0.500 177.804 177.300 0.007 0.000 1.148 67 P CA 1.313 64.417 63.100 0.006 0.000 0.822 67 P CB 0.097 31.800 31.700 0.004 0.000 0.784 68 D N -1.626 118.779 120.400 0.007 0.000 2.363 68 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 68 D C 1.464 177.773 176.300 0.015 0.000 1.020 68 D CA 0.949 54.954 54.000 0.009 0.000 0.892 68 D CB -0.872 39.932 40.800 0.006 0.000 0.900 68 D HN 0.256 nan 8.370 nan 0.000 0.531 69 G N 0.498 109.308 108.800 0.017 0.000 2.194 69 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.236 69 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.236 69 G C 0.194 175.110 174.900 0.026 0.000 0.987 69 G CA 0.157 45.272 45.100 0.026 0.000 0.635 69 G HN 0.670 nan 8.290 nan 0.000 0.520 70 K N 0.563 120.974 120.400 0.019 0.000 2.276 70 K HA 0.521 4.841 4.320 -0.000 0.000 0.283 70 K C 0.249 176.850 176.600 0.001 0.000 1.044 70 K CA -0.223 56.074 56.287 0.018 0.000 0.944 70 K CB 0.677 33.188 32.500 0.019 0.000 1.012 70 K HN 0.313 nan 8.250 nan 0.000 0.472 71 C N 4.963 124.253 119.300 -0.018 0.000 2.307 71 C HA 0.340 4.800 4.460 -0.000 0.000 0.340 71 C C -0.591 174.377 174.990 -0.036 0.000 1.275 71 C CA -0.419 58.569 59.018 -0.048 0.000 1.811 71 C CB -0.412 27.257 27.740 -0.117 0.000 2.372 71 C HN 0.905 nan 8.230 nan 0.000 0.531 72 E N 4.677 124.864 120.200 -0.022 0.000 2.156 72 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 72 E C -1.193 175.401 176.600 -0.010 0.000 0.965 72 E CA -0.284 56.113 56.400 -0.004 0.000 0.789 72 E CB 1.366 31.069 29.700 0.005 0.000 1.098 72 E HN 0.566 nan 8.360 nan 0.000 0.397 73 L N 1.849 123.075 121.223 0.005 0.000 2.365 73 L HA 0.506 4.846 4.340 -0.000 0.000 0.273 73 L C -0.255 176.635 176.870 0.033 0.000 1.000 73 L CA -0.514 54.335 54.840 0.015 0.000 0.819 73 L CB 2.082 44.160 42.059 0.032 0.000 1.284 73 L HN 0.327 nan 8.230 nan 0.000 0.418 74 S N 1.614 117.336 115.700 0.036 0.000 2.775 74 S HA 0.838 5.308 4.470 -0.000 0.000 0.277 74 S C -0.915 173.722 174.600 0.061 0.000 1.156 74 S CA -0.378 57.846 58.200 0.039 0.000 1.081 74 S CB 0.866 64.083 63.200 0.028 0.000 1.054 74 S HN 0.752 nan 8.310 nan 0.000 0.482 75 A N 4.716 127.592 122.820 0.094 0.000 2.324 75 A HA 0.840 5.160 4.320 -0.000 0.000 0.330 75 A C -0.269 177.403 177.584 0.147 0.000 1.165 75 A CA -0.776 51.365 52.037 0.173 0.000 0.813 75 A CB 0.844 20.016 19.000 0.287 0.000 1.197 75 A HN 0.807 nan 8.150 nan 0.000 0.484 76 R N 1.244 121.853 120.500 0.182 0.000 2.409 76 R HA 0.605 4.945 4.340 -0.000 0.000 0.313 76 R C -1.481 174.973 176.300 0.256 0.000 0.953 76 R CA -0.311 55.840 56.100 0.085 0.000 0.849 76 R CB 1.367 31.758 30.300 0.152 0.000 1.171 76 R HN 0.867 nan 8.270 nan 0.000 0.458 77 Y N -0.724 119.556 120.300 -0.032 0.000 2.788 77 Y HA 0.834 5.384 4.550 -0.000 0.000 0.335 77 Y C -1.740 174.203 175.900 0.070 0.000 1.287 77 Y CA -1.462 56.675 58.100 0.062 0.000 1.068 77 Y CB 1.149 39.639 38.460 0.049 0.000 1.340 77 Y HN 0.532 nan 8.280 nan 0.000 0.449 78 A N 1.325 124.283 122.820 0.230 0.000 2.556 78 A HA 0.838 5.158 4.320 -0.000 0.000 0.294 78 A C -1.413 176.256 177.584 0.142 0.000 1.091 78 A CA -0.710 51.410 52.037 0.137 0.000 0.704 78 A CB 1.469 20.598 19.000 0.215 0.000 1.300 78 A HN 1.215 nan 8.150 nan 0.000 0.406 79 I N -1.465 119.129 120.570 0.040 0.000 2.646 79 I HA 0.810 4.980 4.170 -0.000 0.000 0.299 79 I C -0.353 175.708 176.117 -0.093 0.000 1.036 79 I CA -0.840 60.451 61.300 -0.015 0.000 1.074 79 I CB 1.990 39.952 38.000 -0.064 0.000 1.258 79 I HN 0.698 nan 8.210 nan 0.000 0.430 80 R N 5.229 125.670 120.500 -0.097 0.000 2.338 80 R HA 0.669 5.009 4.340 -0.000 0.000 0.317 80 R C -1.204 174.974 176.300 -0.204 0.000 0.968 80 R CA -0.615 55.400 56.100 -0.142 0.000 0.849 80 R CB 1.449 31.695 30.300 -0.089 0.000 1.128 80 R HN 0.739 nan 8.270 nan 0.000 0.448 81 L N 2.934 123.979 121.223 -0.297 0.000 2.399 81 L HA 0.203 4.543 4.340 -0.000 0.000 0.265 81 L C 1.055 177.804 176.870 -0.201 0.000 1.089 81 L CA -0.532 54.103 54.840 -0.342 0.000 0.802 81 L CB 1.262 42.987 42.059 -0.558 0.000 1.180 81 L HN 0.791 nan 8.230 nan 0.000 0.454 82 D N -0.653 119.651 120.400 -0.159 0.000 2.371 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.221 82 D C 0.889 177.148 176.300 -0.067 0.000 0.986 82 D CA 0.436 54.382 54.000 -0.091 0.000 0.899 82 D CB -0.233 40.528 40.800 -0.065 0.000 0.902 82 D HN 0.604 nan 8.370 nan 0.000 0.530 83 D N -0.845 119.512 120.400 -0.072 0.000 2.349 83 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 83 D C 1.743 178.023 176.300 -0.034 0.000 1.029 83 D CA 0.657 54.638 54.000 -0.032 0.000 0.879 83 D CB -0.171 40.635 40.800 0.011 0.000 0.906 83 D HN 0.320 nan 8.370 nan 0.000 0.528 84 G N -0.509 108.250 108.800 -0.068 0.000 2.213 84 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.236 84 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.236 84 G C 0.554 175.410 174.900 -0.074 0.000 0.991 84 G CA 0.127 45.190 45.100 -0.060 0.000 0.629 84 G HN 0.810 nan 8.290 nan 0.000 0.517 85 A N 0.194 122.952 122.820 -0.103 0.000 2.425 85 A HA 0.846 5.166 4.320 -0.000 0.000 0.242 85 A C 0.711 178.162 177.584 -0.221 0.000 1.077 85 A CA 1.229 53.178 52.037 -0.145 0.000 0.781 85 A CB 0.655 19.520 19.000 -0.224 0.000 1.020 85 A HN 2.119 nan 8.150 nan 0.000 0.494 86 A N 0.787 123.541 122.820 -0.110 0.000 2.356 86 A HA 0.764 5.084 4.320 -0.000 0.000 0.323 86 A C -0.827 176.712 177.584 -0.075 0.000 1.119 86 A CA -0.474 51.532 52.037 -0.051 0.000 0.790 86 A CB 0.720 19.775 19.000 0.093 0.000 1.273 86 A HN 0.727 nan 8.150 nan 0.000 0.452 87 I N 1.013 121.516 120.570 -0.112 0.000 2.499 87 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 87 I C -1.023 175.119 176.117 0.043 0.000 1.048 87 I CA -0.243 60.976 61.300 -0.136 0.000 1.062 87 I CB 1.834 39.646 38.000 -0.314 0.000 1.238 87 I HN 0.631 nan 8.210 nan 0.000 0.426 88 Y N 7.185 127.469 120.300 -0.028 0.000 2.316 88 Y HA 0.697 5.247 4.550 -0.000 0.000 0.331 88 Y C -0.627 175.217 175.900 -0.094 0.000 1.083 88 Y CA -0.736 57.350 58.100 -0.023 0.000 1.206 88 Y CB 0.737 39.236 38.460 0.065 0.000 1.195 88 Y HN 0.408 nan 8.280 nan 0.000 0.497 89 I N 6.101 126.173 120.570 -0.829 0.000 2.436 89 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 89 I C -0.724 174.791 176.117 -1.003 0.000 1.010 89 I CA -0.748 60.044 61.300 -0.847 0.000 1.098 89 I CB 1.856 39.333 38.000 -0.872 0.000 1.266 89 I HN 0.562 nan 8.210 nan 0.000 0.434 90 E N 5.525 125.289 120.200 -0.728 0.000 2.129 90 E HA 0.281 4.631 4.350 -0.000 0.000 0.268 90 E C -1.083 175.340 176.600 -0.295 0.000 0.900 90 E CA -0.611 55.529 56.400 -0.434 0.000 0.755 90 E CB 1.079 30.614 29.700 -0.274 0.000 1.117 90 E HN 0.432 nan 8.360 nan 0.000 0.410 91 N N 3.826 122.438 118.700 -0.147 0.000 2.511 91 N HA 0.260 5.000 4.740 -0.000 0.000 0.249 91 N C -1.805 173.699 175.510 -0.009 0.000 0.971 91 N CA -0.509 52.505 53.050 -0.059 0.000 0.938 91 N CB 0.775 39.315 38.487 0.088 0.000 1.131 91 N HN 0.439 nan 8.380 nan 0.000 0.505 92 N N 1.211 119.893 118.700 -0.029 0.000 2.392 92 N HA 0.770 5.509 4.740 -0.000 0.000 0.283 92 N C -0.093 175.425 175.510 0.013 0.000 1.003 92 N CA -0.603 52.447 53.050 -0.001 0.000 0.892 92 N CB 1.966 40.447 38.487 -0.010 0.000 1.193 92 N HN 0.554 nan 8.380 nan 0.000 0.487 93 G N 0.773 109.598 108.800 0.041 0.000 2.578 93 G HA2 0.575 4.535 3.960 -0.000 0.000 0.302 93 G HA3 0.575 4.535 3.960 -0.000 0.000 0.302 93 G C -1.624 173.324 174.900 0.080 0.000 1.243 93 G CA -0.672 44.465 45.100 0.062 0.000 0.843 93 G HN 0.529 nan 8.290 nan 0.000 0.486 94 I N -2.409 118.233 120.570 0.119 0.000 2.769 94 I HA 0.892 5.062 4.170 -0.000 0.000 0.298 94 I C -0.999 175.185 176.117 0.110 0.000 1.128 94 I CA -1.255 60.109 61.300 0.107 0.000 1.031 94 I CB 2.683 40.766 38.000 0.138 0.000 1.235 94 I HN 0.578 nan 8.210 nan 0.000 0.423 95 R N 3.136 123.623 120.500 -0.020 0.000 2.483 95 R HA 0.613 4.953 4.340 -0.000 0.000 0.303 95 R C -1.133 175.179 176.300 0.020 0.000 0.987 95 R CA -0.149 55.872 56.100 -0.132 0.000 0.881 95 R CB 1.867 31.772 30.300 -0.658 0.000 1.177 95 R HN 0.986 nan 8.270 nan 0.000 0.451 96 T N 0.455 115.110 114.554 0.168 0.000 2.908 96 T HA 0.678 5.027 4.350 -0.000 0.000 0.290 96 T C -0.146 174.671 174.700 0.195 0.000 1.034 96 T CA -0.669 61.525 62.100 0.157 0.000 1.010 96 T CB 1.777 70.721 68.868 0.127 0.000 1.068 96 T HN 0.322 nan 8.240 nan 0.000 0.481 97 V N -1.280 118.710 119.914 0.127 0.000 3.001 97 V HA 0.833 4.952 4.120 -0.000 0.000 0.314 97 V C -2.872 173.281 176.094 0.099 0.000 1.099 97 V CA -2.810 59.532 62.300 0.069 0.000 0.989 97 V CB 0.786 32.618 31.823 0.015 0.000 1.040 97 V HN 0.814 nan 8.190 nan 0.000 0.434 98 P HA 0.219 nan 4.420 nan 0.000 0.269 98 P C 0.117 177.500 177.300 0.139 0.000 1.217 98 P CA -0.002 63.187 63.100 0.148 0.000 0.783 98 P CB 0.441 32.266 31.700 0.207 0.000 0.898 99 D N 0.654 121.092 120.400 0.063 0.000 2.172 99 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 99 D C 1.606 177.903 176.300 -0.004 0.000 0.999 99 D CA 1.351 55.367 54.000 0.026 0.000 0.856 99 D CB -0.215 40.586 40.800 0.002 0.000 0.934 99 D HN 0.628 nan 8.370 nan 0.000 0.453 100 E N -0.326 119.836 120.200 -0.064 0.000 2.418 100 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 100 E C 0.905 177.345 176.600 -0.266 0.000 1.026 100 E CA 0.691 56.972 56.400 -0.199 0.000 0.862 100 E CB -0.344 29.162 29.700 -0.323 0.000 0.799 100 E HN 0.432 nan 8.360 nan 0.000 0.518 101 Y N 0.356 120.636 120.300 -0.034 0.000 2.458 101 Y HA 0.318 4.868 4.550 -0.000 0.000 0.256 101 Y C 2.010 177.897 175.900 -0.021 0.000 1.159 101 Y CA -0.358 57.717 58.100 -0.042 0.000 1.261 101 Y CB 0.226 38.638 38.460 -0.080 0.000 1.119 101 Y HN -0.049 nan 8.280 nan 0.000 0.524 102 I N -0.106 120.529 120.570 0.108 0.000 2.226 102 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 102 I C 2.035 178.181 176.117 0.050 0.000 1.100 102 I CA 1.247 62.590 61.300 0.073 0.000 1.374 102 I CB -0.095 37.932 38.000 0.046 0.000 1.057 102 I HN 0.232 nan 8.210 nan 0.000 0.413 103 E N 1.152 121.369 120.200 0.029 0.000 2.051 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 103 E C 2.350 178.968 176.600 0.031 0.000 0.991 103 E CA 1.503 57.914 56.400 0.018 0.000 0.799 103 E CB -0.354 29.346 29.700 0.000 0.000 0.748 103 E HN 0.489 nan 8.360 nan 0.000 0.449 104 A N 1.107 123.954 122.820 0.045 0.000 1.940 104 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 104 A C 2.582 180.205 177.584 0.066 0.000 1.176 104 A CA 1.512 53.585 52.037 0.060 0.000 0.631 104 A CB -0.614 18.444 19.000 0.096 0.000 0.814 104 A HN 0.147 nan 8.150 nan 0.000 0.446 105 V N -0.639 119.322 119.914 0.078 0.000 2.719 105 V HA -0.130 3.989 4.120 -0.000 0.000 0.252 105 V C 2.203 178.323 176.094 0.044 0.000 1.065 105 V CA 2.078 64.422 62.300 0.073 0.000 1.086 105 V CB -0.421 31.456 31.823 0.091 0.000 0.700 105 V HN 0.525 nan 8.190 nan 0.000 0.467 106 K N -0.536 119.886 120.400 0.036 0.000 2.459 106 K HA 0.045 4.364 4.320 -0.000 0.000 0.193 106 K C 1.705 178.316 176.600 0.018 0.000 1.030 106 K CA 0.499 56.799 56.287 0.022 0.000 1.026 106 K CB 0.174 32.685 32.500 0.019 0.000 0.809 106 K HN 0.456 nan 8.250 nan 0.000 0.504 107 S N -0.901 114.813 115.700 0.023 0.000 2.965 107 S HA 0.418 4.888 4.470 -0.000 0.000 0.165 107 S C 0.718 175.331 174.600 0.022 0.000 0.735 107 S CA -0.076 58.136 58.200 0.020 0.000 0.985 107 S CB 0.414 63.627 63.200 0.021 0.000 0.675 107 S HN 0.369 nan 8.310 nan 0.000 0.592 112 D N 2.127 122.401 120.400 -0.210 0.000 2.581 112 D HA 0.207 4.847 4.640 -0.000 0.000 0.238 112 D C -1.425 174.660 176.300 -0.359 0.000 1.145 112 D CA -0.345 53.527 54.000 -0.213 0.000 0.866 112 D CB 1.510 42.212 40.800 -0.162 0.000 1.151 112 D HN 0.454 nan 8.370 nan 0.000 0.500 113 P HA -0.120 nan 4.420 nan 0.000 0.218 113 P C 0.630 177.899 177.300 -0.051 0.000 1.148 113 P CA 1.170 64.282 63.100 0.020 0.000 0.822 113 P CB 0.069 31.831 31.700 0.104 0.000 0.784 114 N N -1.049 117.587 118.700 -0.105 0.000 2.512 114 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 114 N C 1.560 176.971 175.510 -0.164 0.000 1.073 114 N CA 0.402 53.404 53.050 -0.081 0.000 0.911 114 N CB -0.183 38.277 38.487 -0.045 0.000 0.964 114 N HN 0.067 nan 8.380 nan 0.000 0.447 115 A N 0.067 122.642 122.820 -0.408 0.000 2.014 115 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 115 A C 0.054 177.422 177.584 -0.360 0.000 1.163 115 A CA 0.770 52.460 52.037 -0.578 0.000 0.652 115 A CB -0.270 17.922 19.000 -1.346 0.000 0.808 115 A HN 0.207 nan 8.150 nan 0.000 0.449 116 Y N -1.446 118.790 120.300 -0.106 0.000 2.359 116 Y HA 0.337 4.887 4.550 -0.000 0.000 0.330 116 Y C -0.016 175.933 175.900 0.082 0.000 1.143 116 Y CA -0.690 57.399 58.100 -0.019 0.000 1.318 116 Y CB -0.009 38.447 38.460 -0.007 0.000 1.234 116 Y HN 0.290 nan 8.280 nan 0.000 0.522 117 Y N 5.266 125.675 120.300 0.183 0.000 2.367 117 Y HA 0.369 4.919 4.550 -0.000 0.000 0.342 117 Y C -1.359 174.668 175.900 0.213 0.000 0.979 117 Y CA -1.342 56.844 58.100 0.144 0.000 1.161 117 Y CB 0.198 38.706 38.460 0.080 0.000 1.155 117 Y HN 0.593 nan 8.280 nan 0.000 0.503 118 F N 8.332 128.036 119.950 -0.411 0.000 2.771 118 F HA 0.551 5.077 4.527 -0.000 0.000 0.365 118 F C -1.309 174.235 175.800 -0.427 0.000 1.169 118 F CA -0.883 56.925 58.000 -0.319 0.000 1.093 118 F CB 0.315 39.182 39.000 -0.222 0.000 1.363 118 F HN 0.440 nan 8.300 nan 0.000 0.496 119 R N 2.875 123.266 120.500 -0.182 0.000 2.673 119 R HA 0.535 4.874 4.340 -0.000 0.000 0.281 119 R C -0.762 175.479 176.300 -0.097 0.000 0.991 119 R CA -0.571 55.359 56.100 -0.283 0.000 0.896 119 R CB 2.146 32.217 30.300 -0.382 0.000 1.201 119 R HN 0.689 nan 8.270 nan 0.000 0.457 120 T N -1.641 112.824 114.554 -0.148 0.000 2.841 120 T HA 0.624 4.974 4.350 -0.000 0.000 0.296 120 T C -0.490 174.160 174.700 -0.083 0.000 1.166 120 T CA -0.784 61.266 62.100 -0.083 0.000 1.007 120 T CB 1.506 70.317 68.868 -0.093 0.000 1.253 120 T HN 0.251 nan 8.240 nan 0.000 0.511 121 I N 2.854 123.397 120.570 -0.046 0.000 2.411 121 I HA 0.435 4.605 4.170 -0.000 0.000 0.284 121 I C -2.586 173.487 176.117 -0.073 0.000 1.012 121 I CA -2.606 58.679 61.300 -0.025 0.000 1.119 121 I CB 1.428 39.429 38.000 0.003 0.000 1.261 121 I HN 0.510 nan 8.210 nan 0.000 0.448 122 P HA 0.382 nan 4.420 nan 0.000 0.290 122 P C -0.547 176.446 177.300 -0.510 0.000 1.275 122 P CA -0.324 62.569 63.100 -0.346 0.000 0.841 122 P CB 1.599 33.080 31.700 -0.365 0.000 1.042 123 T N 2.667 116.865 114.554 -0.594 0.000 2.856 123 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 123 T C -0.608 173.656 174.700 -0.726 0.000 1.008 123 T CA 0.037 61.836 62.100 -0.500 0.000 0.997 123 T CB 0.243 68.969 68.868 -0.236 0.000 0.992 123 T HN 0.111 nan 8.240 nan 0.000 0.454 124 F N 1.405 121.240 119.950 -0.191 0.000 2.522 124 F HA 0.583 5.110 4.527 -0.000 0.000 0.324 124 F C 0.545 176.235 175.800 -0.183 0.000 1.077 124 F CA -1.115 56.728 58.000 -0.262 0.000 0.944 124 F CB 1.667 40.438 39.000 -0.382 0.000 1.175 124 F HN 0.428 nan 8.300 nan 0.000 0.468 125 E N 1.053 121.267 120.200 0.024 0.000 2.256 125 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 125 E C -1.457 174.860 176.600 -0.471 0.000 0.877 125 E CA -0.586 55.749 56.400 -0.109 0.000 0.757 125 E CB 1.944 31.692 29.700 0.080 0.000 1.183 125 E HN 0.765 nan 8.360 nan 0.000 0.418 126 T N 0.467 114.584 114.554 -0.729 0.000 2.896 126 T HA 0.440 4.789 4.350 -0.000 0.000 0.297 126 T C -0.688 173.443 174.700 -0.948 0.000 1.108 126 T CA -0.606 60.985 62.100 -0.848 0.000 1.004 126 T CB 0.710 69.368 68.868 -0.350 0.000 1.159 126 T HN 0.413 nan 8.240 nan 0.000 0.499 127 Y N 0.645 120.948 120.300 0.005 0.000 2.715 127 Y HA 0.621 5.171 4.550 -0.000 0.000 0.255 127 Y C 0.853 176.779 175.900 0.043 0.000 1.139 127 Y CA -0.709 57.400 58.100 0.014 0.000 1.151 127 Y CB 0.342 38.795 38.460 -0.012 0.000 1.201 127 Y HN 1.001 nan 8.280 nan 0.000 0.556 128 S N -1.764 114.014 115.700 0.131 0.000 2.547 128 S HA 0.456 4.926 4.470 -0.000 0.000 0.270 128 S C -2.776 171.891 174.600 0.111 0.000 1.150 128 S CA -1.320 56.964 58.200 0.140 0.000 0.850 128 S CB 2.078 65.387 63.200 0.183 0.000 1.118 128 S HN -0.184 nan 8.310 nan 0.000 0.461 129 P HA 0.007 nan 4.420 nan 0.000 0.220 129 P C 1.196 178.520 177.300 0.041 0.000 1.148 129 P CA 0.872 64.007 63.100 0.060 0.000 0.803 129 P CB 0.086 31.812 31.700 0.044 0.000 0.782 130 K N -1.000 119.379 120.400 -0.035 0.000 2.147 130 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 130 K C 0.649 177.038 176.600 -0.352 0.000 1.049 130 K CA 1.327 57.462 56.287 -0.253 0.000 0.936 130 K CB -0.169 32.053 32.500 -0.465 0.000 0.722 130 K HN 0.180 nan 8.250 nan 0.000 0.446 131 Y N -0.492 119.861 120.300 0.089 0.000 2.612 131 Y HA 0.225 4.775 4.550 -0.000 0.000 0.250 131 Y C 1.074 176.817 175.900 -0.261 0.000 1.175 131 Y CA -0.481 57.556 58.100 -0.106 0.000 1.205 131 Y CB 0.804 39.141 38.460 -0.206 0.000 1.201 131 Y HN -0.172 nan 8.280 nan 0.000 0.532 132 K N 0.858 121.292 120.400 0.057 0.000 2.365 132 K HA -0.111 4.209 4.320 -0.000 0.000 0.199 132 K C 1.708 178.373 176.600 0.109 0.000 1.045 132 K CA 0.695 57.007 56.287 0.041 0.000 0.962 132 K CB -0.398 32.149 32.500 0.078 0.000 0.759 132 K HN 0.645 nan 8.250 nan 0.000 0.469 133 W N 0.386 121.790 121.300 0.173 0.000 2.392 133 W HA -0.114 4.545 4.660 -0.000 0.000 0.279 133 W C 1.248 178.040 176.519 0.455 0.000 1.225 133 W CA 0.374 57.903 57.345 0.307 0.000 1.233 133 W CB -0.977 28.630 29.460 0.245 0.000 1.122 133 W HN -0.071 nan 8.180 nan 0.000 0.561 134 M N 0.523 119.796 119.600 -0.544 0.000 2.476 134 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 134 M C 1.872 178.243 176.300 0.118 0.000 1.079 134 M CA 1.426 56.438 55.300 -0.480 0.000 1.104 134 M CB -0.262 31.713 32.600 -1.041 0.000 1.409 134 M HN -0.070 nan 8.290 nan 0.000 0.467 135 M N -0.907 118.751 119.600 0.098 0.000 2.428 135 M HA 0.075 4.555 4.480 -0.000 0.000 0.239 135 M C 0.433 176.838 176.300 0.175 0.000 1.121 135 M CA 0.340 55.720 55.300 0.133 0.000 1.019 135 M CB 0.188 32.815 32.600 0.044 0.000 1.485 135 M HN 0.179 nan 8.290 nan 0.000 0.484 136 N N -0.402 118.447 118.700 0.249 0.000 2.194 136 N HA 0.173 4.913 4.740 -0.000 0.000 0.231 136 N C -0.618 174.873 175.510 -0.033 0.000 1.247 136 N CA 0.132 53.252 53.050 0.116 0.000 0.884 136 N CB 1.046 39.579 38.487 0.077 0.000 1.146 136 N HN 0.330 nan 8.380 nan 0.000 0.516 137 H N -0.046 119.187 119.070 0.271 0.000 2.928 137 H HA 0.359 4.915 4.556 -0.000 0.000 0.371 137 H C -0.279 175.131 175.328 0.136 0.000 1.186 137 H CA -0.577 55.549 56.048 0.129 0.000 1.134 137 H CB 2.436 32.194 29.762 -0.005 0.000 1.824 137 H HN -0.150 nan 8.280 nan 0.000 0.554 138 I N 2.167 122.808 120.570 0.119 0.000 2.472 138 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 138 I C -0.084 176.008 176.117 -0.042 0.000 1.016 138 I CA 0.149 61.527 61.300 0.130 0.000 1.348 138 I CB -0.045 38.008 38.000 0.088 0.000 1.417 138 I HN 0.357 nan 8.210 nan 0.000 0.521 139 F N 3.976 124.040 119.950 0.191 0.000 2.603 139 F HA 0.675 5.202 4.527 -0.000 0.000 0.317 139 F C -0.051 175.814 175.800 0.108 0.000 1.066 139 F CA -0.847 57.282 58.000 0.214 0.000 0.941 139 F CB 2.082 41.291 39.000 0.349 0.000 1.291 139 F HN -0.007 nan 8.300 nan 0.000 0.472 140 V N 1.008 121.094 119.914 0.287 0.000 2.925 140 V HA 0.482 4.602 4.120 -0.000 0.000 0.311 140 V C -1.374 174.747 176.094 0.044 0.000 1.104 140 V CA -0.941 61.411 62.300 0.087 0.000 0.954 140 V CB 2.233 34.041 31.823 -0.024 0.000 1.022 140 V HN 0.934 nan 8.190 nan 0.000 0.427 141 C N 4.711 123.922 119.300 -0.149 0.000 2.396 141 C HA 0.727 5.187 4.460 -0.000 0.000 0.321 141 C C -0.048 174.726 174.990 -0.359 0.000 1.233 141 C CA -0.500 58.284 59.018 -0.390 0.000 1.440 141 C CB -0.343 26.978 27.740 -0.699 0.000 2.110 141 C HN 0.973 nan 8.230 nan 0.000 0.473 142 C N 5.194 124.318 119.300 -0.293 0.000 2.295 142 C HA 0.856 5.316 4.460 -0.000 0.000 0.331 142 C C 0.654 175.382 174.990 -0.436 0.000 1.280 142 C CA -0.101 58.727 59.018 -0.316 0.000 1.746 142 C CB -0.287 27.363 27.740 -0.150 0.000 2.328 142 C HN 1.082 nan 8.230 nan 0.000 0.521 143 A N 3.098 125.534 122.820 -0.640 0.000 2.454 143 A HA 0.963 5.283 4.320 -0.000 0.000 0.302 143 A C -0.443 176.769 177.584 -0.620 0.000 1.079 143 A CA -0.370 51.139 52.037 -0.881 0.000 0.731 143 A CB 1.329 19.269 19.000 -1.765 0.000 1.299 143 A HN 0.945 nan 8.150 nan 0.000 0.413 144 S N 0.878 116.399 115.700 -0.299 0.000 2.569 144 S HA 0.779 5.248 4.470 -0.000 0.000 0.280 144 S C -0.893 173.809 174.600 0.171 0.000 1.111 144 S CA -1.004 57.236 58.200 0.067 0.000 0.887 144 S CB 1.695 64.926 63.200 0.052 0.000 1.095 144 S HN 0.610 nan 8.310 nan 0.000 0.476 145 R N 1.039 121.675 120.500 0.226 0.000 2.338 145 R HA 0.628 4.968 4.340 -0.000 0.000 0.317 145 R C -1.356 175.020 176.300 0.126 0.000 0.968 145 R CA -0.639 55.525 56.100 0.107 0.000 0.849 145 R CB 0.915 31.117 30.300 -0.164 0.000 1.128 145 R HN 0.536 nan 8.270 nan 0.000 0.448 146 L N 4.543 125.814 121.223 0.081 0.000 2.298 146 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 146 L C -1.325 175.575 176.870 0.050 0.000 1.010 146 L CA -2.354 52.529 54.840 0.071 0.000 0.812 146 L CB 0.782 42.872 42.059 0.052 0.000 1.331 146 L HN 0.336 nan 8.230 nan 0.000 0.450 147 P HA -0.091 nan 4.420 nan 0.000 0.217 147 P C 0.049 177.359 177.300 0.017 0.000 1.150 147 P CA 1.264 64.383 63.100 0.031 0.000 0.832 147 P CB 0.335 32.053 31.700 0.030 0.000 0.787 148 E N -1.569 118.641 120.200 0.016 0.000 2.812 148 E HA 0.233 4.583 4.350 -0.000 0.000 0.211 148 E C -0.375 176.229 176.600 0.007 0.000 0.986 148 E CA -0.184 56.221 56.400 0.009 0.000 1.119 148 E CB 0.099 29.804 29.700 0.008 0.000 1.046 148 E HN 0.298 nan 8.360 nan 0.000 0.474 149 N N 0.373 119.080 118.700 0.012 0.000 2.416 149 N HA 0.443 5.183 4.740 -0.000 0.000 0.276 149 N C -1.797 173.725 175.510 0.020 0.000 1.261 149 N CA -0.735 52.322 53.050 0.012 0.000 0.790 149 N CB 3.057 41.555 38.487 0.018 0.000 1.554 149 N HN -0.021 nan 8.380 nan 0.000 0.481 150 V N 0.538 120.459 119.914 0.013 0.000 2.760 150 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 150 V C -1.846 174.239 176.094 -0.014 0.000 1.077 150 V CA -0.739 61.574 62.300 0.020 0.000 0.910 150 V CB 1.652 33.513 31.823 0.063 0.000 1.008 150 V HN 0.610 nan 8.190 nan 0.000 0.424 151 L N 7.085 128.285 121.223 -0.038 0.000 2.282 151 L HA 0.771 5.110 4.340 -0.000 0.000 0.288 151 L C -1.078 175.709 176.870 -0.139 0.000 1.033 151 L CA -0.099 54.712 54.840 -0.049 0.000 0.807 151 L CB 1.143 43.186 42.059 -0.028 0.000 1.209 151 L HN 0.763 nan 8.230 nan 0.000 0.423 152 L N 5.312 126.469 121.223 -0.111 0.000 2.365 152 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 152 L C -0.421 176.330 176.870 -0.198 0.000 1.000 152 L CA -0.614 54.074 54.840 -0.254 0.000 0.819 152 L CB 1.859 43.779 42.059 -0.232 0.000 1.284 152 L HN 0.501 nan 8.230 nan 0.000 0.418 153 K N 3.022 123.213 120.400 -0.348 0.000 2.463 153 K HA 0.545 4.865 4.320 -0.000 0.000 0.255 153 K C -1.510 174.789 176.600 -0.502 0.000 0.942 153 K CA -0.460 55.642 56.287 -0.308 0.000 0.814 153 K CB 2.111 34.487 32.500 -0.206 0.000 1.122 153 K HN 0.236 nan 8.250 nan 0.000 0.425 154 F N 2.170 121.751 119.950 -0.615 0.000 2.420 154 F HA 0.376 4.903 4.527 -0.000 0.000 0.342 154 F C -0.294 175.225 175.800 -0.468 0.000 1.113 154 F CA -0.621 57.084 58.000 -0.492 0.000 1.059 154 F CB 0.949 39.404 39.000 -0.908 0.000 1.128 154 F HN 0.370 nan 8.300 nan 0.000 0.475 155 Y N 2.083 122.474 120.300 0.151 0.000 2.350 155 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 155 Y C -0.081 175.950 175.900 0.219 0.000 0.961 155 Y CA -1.226 56.956 58.100 0.137 0.000 1.100 155 Y CB 1.699 40.117 38.460 -0.071 0.000 1.179 155 Y HN 0.419 nan 8.280 nan 0.000 0.454 156 K N 4.024 124.573 120.400 0.250 0.000 2.249 156 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 156 K C -0.781 175.787 176.600 -0.053 0.000 1.033 156 K CA -0.458 55.694 56.287 -0.226 0.000 0.946 156 K CB 0.530 32.912 32.500 -0.197 0.000 1.005 156 K HN 0.593 nan 8.250 nan 0.000 0.469 157 I N 3.714 124.208 120.570 -0.127 0.000 2.337 157 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 157 I C 0.407 176.548 176.117 0.041 0.000 1.046 157 I CA 0.051 61.364 61.300 0.023 0.000 1.324 157 I CB 0.667 38.683 38.000 0.026 0.000 1.409 157 I HN 0.603 nan 8.210 nan 0.000 0.494 158 S N 0.000 115.736 115.700 0.060 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.235 58.200 0.059 0.000 1.107 158 S CB 0.000 63.208 63.200 0.013 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517