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 3kpr_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVSQSPRYKV AKRGQDVALR cDPISGHVSL FWYQQALGQG PEFLTYFQNE DATA SEQUENCE AQLDKSGLPS DRFFAERPEG SVSTLKIQRT QQEDSAVYLc ASSLGQAYXX DATA SEQUENCE XXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VSTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 3 G C 0.000 174.839 174.900 -0.102 0.000 0.946 3 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 4 V N 1.496 121.372 119.914 -0.063 0.000 2.583 4 V HA 0.557 4.673 4.120 -0.006 0.000 0.287 4 V C 0.642 176.711 176.094 -0.042 0.000 1.051 4 V CA 0.220 62.481 62.300 -0.065 0.000 1.010 4 V CB 0.744 32.541 31.823 -0.043 0.000 0.988 4 V HN 1.112 nan 8.190 nan 0.000 0.478 5 S N 4.381 120.048 115.700 -0.055 0.000 2.600 5 S HA 0.810 5.276 4.470 -0.006 0.000 0.300 5 S C -0.987 173.589 174.600 -0.041 0.000 1.087 5 S CA -0.944 57.233 58.200 -0.038 0.000 0.965 5 S CB 2.205 65.386 63.200 -0.032 0.000 1.089 5 S HN 0.684 nan 8.310 nan 0.000 0.496 6 Q N 0.661 120.446 119.800 -0.025 0.000 2.315 6 Q HA 0.639 4.975 4.340 -0.006 0.000 0.273 6 Q C -1.504 174.494 176.000 -0.003 0.000 1.053 6 Q CA -0.700 55.101 55.803 -0.002 0.000 0.817 6 Q CB 2.538 31.283 28.738 0.012 0.000 1.326 6 Q HN 0.939 nan 8.270 nan 0.000 0.423 7 S N 0.821 116.534 115.700 0.021 0.000 2.536 7 S HA 0.781 5.247 4.470 -0.006 0.000 0.287 7 S C -2.729 171.879 174.600 0.014 0.000 1.101 7 S CA -1.426 56.777 58.200 0.004 0.000 0.950 7 S CB 1.983 65.188 63.200 0.009 0.000 1.056 7 S HN 0.309 nan 8.310 nan 0.000 0.481 8 P HA 0.443 nan 4.420 nan 0.000 0.279 8 P C 0.533 177.748 177.300 -0.141 0.000 1.276 8 P CA -0.695 62.376 63.100 -0.048 0.000 0.801 8 P CB 0.800 32.486 31.700 -0.023 0.000 1.127 9 R N -0.403 119.953 120.500 -0.240 0.000 2.080 9 R HA -0.052 4.284 4.340 -0.006 0.000 0.236 9 R C 0.371 176.189 176.300 -0.803 0.000 1.137 9 R CA 1.725 57.511 56.100 -0.523 0.000 0.943 9 R CB -0.827 29.107 30.300 -0.610 0.000 0.846 9 R HN 0.588 nan 8.270 nan 0.000 0.431 10 Y N -0.889 119.134 120.300 -0.461 0.000 2.462 10 Y HA 0.417 4.963 4.550 -0.006 0.000 0.346 10 Y C -0.237 175.506 175.900 -0.261 0.000 0.976 10 Y CA -1.191 56.603 58.100 -0.509 0.000 1.044 10 Y CB 1.901 39.893 38.460 -0.781 0.000 1.230 10 Y HN -0.275 nan 8.280 nan 0.000 0.455 11 K N 1.683 122.064 120.400 -0.031 0.000 2.601 11 K HA 0.590 4.906 4.320 -0.006 0.000 0.249 11 K C -2.233 174.466 176.600 0.165 0.000 0.966 11 K CA -0.586 55.737 56.287 0.060 0.000 0.827 11 K CB 1.780 34.296 32.500 0.027 0.000 1.178 11 K HN 0.509 nan 8.250 nan 0.000 0.437 12 V N 3.818 123.839 119.914 0.179 0.000 2.394 12 V HA 0.885 5.001 4.120 -0.006 0.000 0.282 12 V C -0.960 175.208 176.094 0.123 0.000 1.031 12 V CA -0.134 62.273 62.300 0.178 0.000 0.881 12 V CB 0.990 32.897 31.823 0.139 0.000 0.982 12 V HN 0.909 nan 8.190 nan 0.000 0.451 13 A N 6.261 129.154 122.820 0.121 0.000 2.386 13 A HA 0.644 4.961 4.320 -0.006 0.000 0.311 13 A C -0.483 177.162 177.584 0.103 0.000 1.068 13 A CA -0.878 51.214 52.037 0.091 0.000 0.743 13 A CB 1.306 20.341 19.000 0.059 0.000 1.258 13 A HN 0.862 nan 8.150 nan 0.000 0.429 14 K N 1.757 122.211 120.400 0.090 0.000 2.350 14 K HA 0.153 4.470 4.320 -0.006 0.000 0.279 14 K C 0.354 176.994 176.600 0.066 0.000 1.027 14 K CA -0.453 55.887 56.287 0.088 0.000 0.969 14 K CB 0.462 33.009 32.500 0.079 0.000 0.954 14 K HN 0.784 nan 8.250 nan 0.000 0.474 15 R N 2.345 122.887 120.500 0.070 0.000 2.537 15 R HA -0.080 4.256 4.340 -0.006 0.000 0.281 15 R C 0.546 176.866 176.300 0.034 0.000 0.988 15 R CA 1.679 57.812 56.100 0.054 0.000 1.077 15 R CB -0.156 30.179 30.300 0.059 0.000 0.932 15 R HN 1.020 nan 8.270 nan 0.000 0.409 16 G N 2.551 111.363 108.800 0.020 0.000 2.213 16 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.236 16 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.236 16 G C -0.048 174.848 174.900 -0.006 0.000 0.991 16 G CA 0.396 45.500 45.100 0.007 0.000 0.629 16 G HN 0.736 nan 8.290 nan 0.000 0.517 17 Q N 0.873 120.671 119.800 -0.004 0.000 2.260 17 Q HA 0.603 4.939 4.340 -0.006 0.000 0.238 17 Q C -1.128 174.847 176.000 -0.042 0.000 0.948 17 Q CA -0.509 55.285 55.803 -0.015 0.000 0.895 17 Q CB 1.116 29.855 28.738 0.002 0.000 1.218 17 Q HN 0.170 nan 8.270 nan 0.000 0.470 18 D N 1.395 121.763 120.400 -0.055 0.000 2.210 18 D HA 0.409 5.045 4.640 -0.006 0.000 0.249 18 D C -0.475 175.774 176.300 -0.086 0.000 1.062 18 D CA -0.342 53.606 54.000 -0.087 0.000 0.891 18 D CB 1.782 42.526 40.800 -0.092 0.000 1.186 18 D HN 0.525 nan 8.370 nan 0.000 0.432 19 V N -2.052 117.789 119.914 -0.122 0.000 2.962 19 V HA 0.937 5.053 4.120 -0.006 0.000 0.313 19 V C -0.906 175.101 176.094 -0.144 0.000 1.099 19 V CA -1.160 61.071 62.300 -0.114 0.000 0.971 19 V CB 1.784 33.541 31.823 -0.109 0.000 1.028 19 V HN 0.612 nan 8.190 nan 0.000 0.430 20 A N 4.393 127.146 122.820 -0.111 0.000 2.330 20 A HA 0.877 5.193 4.320 -0.006 0.000 0.313 20 A C -0.836 176.696 177.584 -0.087 0.000 1.124 20 A CA -0.677 51.295 52.037 -0.108 0.000 0.774 20 A CB 1.044 20.000 19.000 -0.072 0.000 1.198 20 A HN 1.014 nan 8.150 nan 0.000 0.465 21 L N 2.801 123.957 121.223 -0.113 0.000 2.305 21 L HA 0.575 4.911 4.340 -0.006 0.000 0.284 21 L C 0.392 177.339 176.870 0.129 0.000 1.013 21 L CA -0.519 54.307 54.840 -0.022 0.000 0.819 21 L CB 1.505 43.500 42.059 -0.105 0.000 1.227 21 L HN 0.803 nan 8.230 nan 0.000 0.417 22 R N 2.478 123.081 120.500 0.172 0.000 2.407 22 R HA 0.564 4.901 4.340 -0.006 0.000 0.303 22 R C -1.330 175.099 176.300 0.215 0.000 0.981 22 R CA -0.346 55.863 56.100 0.182 0.000 0.905 22 R CB 1.829 32.175 30.300 0.077 0.000 1.099 22 R HN 0.745 nan 8.270 nan 0.000 0.459 23 c N 4.066 122.775 118.600 0.183 0.000 2.364 23 c HA 0.473 5.039 4.570 -0.006 0.000 0.324 23 c C -1.417 172.643 174.090 -0.050 0.000 1.234 23 c CA -0.663 55.659 56.329 -0.011 0.000 1.417 23 c CB 0.617 42.960 42.510 -0.278 0.000 2.101 23 c HN 0.826 nan 8.230 nan 0.000 0.466 24 D N 8.642 129.003 120.400 -0.064 0.000 2.454 24 D HA 0.421 5.058 4.640 -0.006 0.000 0.225 24 D C -2.142 174.095 176.300 -0.104 0.000 1.081 24 D CA -0.753 53.203 54.000 -0.074 0.000 0.864 24 D CB 1.490 42.258 40.800 -0.054 0.000 1.040 24 D HN 0.505 nan 8.370 nan 0.000 0.517 25 P HA 0.256 nan 4.420 nan 0.000 0.282 25 P C 0.018 177.201 177.300 -0.194 0.000 1.287 25 P CA -0.651 62.362 63.100 -0.145 0.000 0.792 25 P CB 1.177 32.807 31.700 -0.116 0.000 1.163 26 I N 0.106 120.477 120.570 -0.331 0.000 2.556 26 I HA 0.003 4.170 4.170 -0.006 0.000 0.284 26 I C 1.418 177.301 176.117 -0.390 0.000 1.114 26 I CA 0.134 61.146 61.300 -0.479 0.000 1.418 26 I CB 0.131 37.601 38.000 -0.884 0.000 1.394 26 I HN 0.283 nan 8.210 nan 0.000 0.552 27 S N 4.772 120.332 115.700 -0.233 0.000 2.546 27 S HA 0.263 4.730 4.470 -0.006 0.000 0.290 27 S C 1.080 175.647 174.600 -0.056 0.000 1.290 27 S CA 0.563 58.691 58.200 -0.119 0.000 1.069 27 S CB 0.046 63.193 63.200 -0.088 0.000 0.846 27 S HN 1.104 nan 8.310 nan 0.000 0.495 28 G N 3.536 112.342 108.800 0.010 0.000 2.136 28 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.242 28 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.242 28 G C -0.269 174.741 174.900 0.184 0.000 0.989 28 G CA 0.239 45.380 45.100 0.068 0.000 0.682 28 G HN 0.848 nan 8.290 nan 0.000 0.522 29 H N -0.259 118.788 119.070 -0.039 0.000 2.594 29 H HA 0.516 5.068 4.556 -0.008 0.000 0.304 29 H C 1.576 176.903 175.328 -0.002 0.000 1.068 29 H CA -0.029 56.012 56.048 -0.012 0.000 1.308 29 H CB 1.582 31.341 29.762 -0.006 0.000 1.409 29 H HN -0.013 nan 8.280 nan 0.000 0.460 30 V N 2.082 122.035 119.914 0.065 0.000 2.358 30 V HA -0.115 4.001 4.120 -0.006 0.000 0.246 30 V C 0.755 176.869 176.094 0.034 0.000 1.047 30 V CA 1.426 63.751 62.300 0.042 0.000 1.035 30 V CB -0.045 31.803 31.823 0.043 0.000 0.658 30 V HN 0.555 nan 8.190 nan 0.000 0.452 31 S N 0.479 116.232 115.700 0.089 0.000 2.480 31 S HA 0.633 5.099 4.470 -0.006 0.000 0.286 31 S C -0.586 174.042 174.600 0.047 0.000 1.180 31 S CA -0.164 58.089 58.200 0.088 0.000 1.075 31 S CB 1.470 64.867 63.200 0.328 0.000 0.996 31 S HN 0.310 nan 8.310 nan 0.000 0.487 32 L N 4.015 125.137 121.223 -0.169 0.000 2.409 32 L HA 0.686 5.023 4.340 -0.006 0.000 0.272 32 L C -1.900 174.884 176.870 -0.144 0.000 0.980 32 L CA -0.626 54.166 54.840 -0.080 0.000 0.826 32 L CB 0.879 42.885 42.059 -0.089 0.000 1.268 32 L HN 0.541 nan 8.230 nan 0.000 0.407 33 F N 2.744 122.761 119.950 0.112 0.000 2.495 33 F HA 0.470 4.994 4.527 -0.004 0.000 0.327 33 F C -0.846 174.889 175.800 -0.108 0.000 1.103 33 F CA -0.323 57.747 58.000 0.116 0.000 0.949 33 F CB 1.445 40.532 39.000 0.146 0.000 1.142 33 F HN 0.363 nan 8.300 nan 0.000 0.457 34 W N 2.553 123.883 121.300 0.050 0.000 2.520 34 W HA 0.617 5.275 4.660 -0.004 0.000 0.323 34 W C -1.217 175.184 176.519 -0.196 0.000 1.062 34 W CA -0.557 56.806 57.345 0.031 0.000 1.215 34 W CB 1.211 30.701 29.460 0.049 0.000 1.340 34 W HN 0.338 nan 8.180 nan 0.000 0.516 35 Y N 1.009 121.579 120.300 0.450 0.000 2.536 35 Y HA 0.355 4.902 4.550 -0.004 0.000 0.347 35 Y C -0.142 175.903 175.900 0.242 0.000 1.000 35 Y CA -1.348 56.938 58.100 0.310 0.000 1.051 35 Y CB 2.152 40.812 38.460 0.334 0.000 1.259 35 Y HN 0.272 nan 8.280 nan 0.000 0.468 36 Q N 2.297 122.242 119.800 0.242 0.000 2.333 36 Q HA 0.364 4.700 4.340 -0.006 0.000 0.267 36 Q C -1.515 174.470 176.000 -0.025 0.000 1.012 36 Q CA -0.883 54.893 55.803 -0.045 0.000 0.824 36 Q CB 1.725 30.384 28.738 -0.132 0.000 1.290 36 Q HN 0.781 nan 8.270 nan 0.000 0.449 37 Q N 2.773 122.509 119.800 -0.108 0.000 2.401 37 Q HA 0.578 4.914 4.340 -0.006 0.000 0.260 37 Q C -1.580 174.373 176.000 -0.078 0.000 1.034 37 Q CA -0.377 55.390 55.803 -0.060 0.000 0.737 37 Q CB 1.508 30.222 28.738 -0.041 0.000 1.227 37 Q HN 0.744 nan 8.270 nan 0.000 0.488 38 A N 3.794 126.585 122.820 -0.047 0.000 2.340 38 A HA 0.352 4.668 4.320 -0.006 0.000 0.268 38 A C -0.330 177.257 177.584 0.005 0.000 1.100 38 A CA -0.595 51.433 52.037 -0.016 0.000 0.803 38 A CB 0.479 19.481 19.000 0.004 0.000 1.043 38 A HN 0.907 nan 8.150 nan 0.000 0.488 39 L N 1.850 123.088 121.223 0.026 0.000 2.559 39 L HA 0.306 4.642 4.340 -0.006 0.000 0.282 39 L C 1.391 178.277 176.870 0.028 0.000 1.232 39 L CA 1.804 56.664 54.840 0.033 0.000 0.885 39 L CB 0.323 42.416 42.059 0.058 0.000 1.131 39 L HN 1.411 nan 8.230 nan 0.000 0.498 40 G N 2.519 111.331 108.800 0.020 0.000 2.143 40 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.249 40 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.249 40 G C -0.008 174.895 174.900 0.005 0.000 0.981 40 G CA 0.338 45.447 45.100 0.015 0.000 0.665 40 G HN 0.629 nan 8.290 nan 0.000 0.528 41 Q N -1.102 118.696 119.800 -0.002 0.000 2.495 41 Q HA 0.618 4.955 4.340 -0.006 0.000 0.287 41 Q C 0.459 176.445 176.000 -0.024 0.000 1.078 41 Q CA -0.618 55.180 55.803 -0.008 0.000 0.793 41 Q CB 1.737 30.475 28.738 0.001 0.000 1.459 41 Q HN 0.481 nan 8.270 nan 0.000 0.422 42 G N 0.846 109.628 108.800 -0.029 0.000 2.562 42 G HA2 0.475 4.431 3.960 -0.006 0.000 0.275 42 G HA3 0.475 4.431 3.960 -0.006 0.000 0.275 42 G C -2.495 172.384 174.900 -0.035 0.000 1.196 42 G CA -0.931 44.137 45.100 -0.053 0.000 0.908 42 G HN 0.262 nan 8.290 nan 0.000 0.524 43 P HA 0.195 nan 4.420 nan 0.000 0.269 43 P C -0.572 176.806 177.300 0.130 0.000 1.209 43 P CA 0.078 63.179 63.100 0.002 0.000 0.776 43 P CB 0.930 32.543 31.700 -0.145 0.000 0.876 44 E N 1.529 121.887 120.200 0.264 0.000 2.246 44 E HA 0.280 4.627 4.350 -0.006 0.000 0.266 44 E C -1.061 175.796 176.600 0.428 0.000 0.880 44 E CA -0.980 55.600 56.400 0.300 0.000 0.762 44 E CB 0.822 30.609 29.700 0.145 0.000 1.180 44 E HN 0.251 nan 8.360 nan 0.000 0.416 45 F N 4.943 125.084 119.950 0.318 0.000 2.623 45 F HA -0.009 4.514 4.527 -0.007 0.000 0.383 45 F C -0.092 175.721 175.800 0.022 0.000 1.077 45 F CA 0.714 58.750 58.000 0.060 0.000 1.268 45 F CB 0.386 39.422 39.000 0.060 0.000 1.053 45 F HN 0.551 nan 8.300 nan 0.000 0.571 46 L N 2.787 123.497 121.223 -0.855 0.000 2.546 46 L HA 0.250 4.586 4.340 -0.006 0.000 0.182 46 L C 0.684 176.929 176.870 -1.042 0.000 1.167 46 L CA 0.434 54.876 54.840 -0.663 0.000 0.845 46 L CB -0.061 41.855 42.059 -0.238 0.000 1.134 46 L HN 0.622 nan 8.230 nan 0.000 0.500 47 T N -1.937 112.041 114.554 -0.961 0.000 2.868 47 T HA 0.445 4.791 4.350 -0.006 0.000 0.306 47 T C -2.141 172.479 174.700 -0.133 0.000 1.224 47 T CA -0.344 61.433 62.100 -0.538 0.000 1.012 47 T CB 1.660 70.389 68.868 -0.231 0.000 1.221 47 T HN 0.023 nan 8.240 nan 0.000 0.499 48 Y N 2.267 122.539 120.300 -0.047 0.000 2.462 48 Y HA 0.741 5.288 4.550 -0.006 0.000 0.346 48 Y C -2.064 173.650 175.900 -0.310 0.000 0.976 48 Y CA -1.695 56.377 58.100 -0.047 0.000 1.044 48 Y CB 1.258 39.771 38.460 0.087 0.000 1.230 48 Y HN 0.616 nan 8.280 nan 0.000 0.455 49 F N 4.679 124.049 119.950 -0.967 0.000 2.449 49 F HA 0.371 4.894 4.527 -0.007 0.000 0.342 49 F C -0.213 174.874 175.800 -1.189 0.000 1.127 49 F CA -0.631 56.872 58.000 -0.828 0.000 0.975 49 F CB 1.852 40.629 39.000 -0.372 0.000 1.146 49 F HN 0.456 nan 8.300 nan 0.000 0.444 50 Q N 4.794 124.194 119.800 -0.667 0.000 2.390 50 Q HA 0.331 4.667 4.340 -0.006 0.000 0.249 50 Q C 0.101 176.046 176.000 -0.093 0.000 0.996 50 Q CA 0.020 55.645 55.803 -0.296 0.000 0.899 50 Q CB 0.416 29.101 28.738 -0.088 0.000 1.216 50 Q HN 0.953 nan 8.270 nan 0.000 0.465 51 N N 1.409 120.078 118.700 -0.052 0.000 1.241 51 N HA -0.368 4.368 4.740 -0.006 0.000 0.135 51 N C 0.417 175.938 175.510 0.018 0.000 0.723 51 N CA 1.800 54.842 53.050 -0.013 0.000 0.950 51 N CB -0.737 37.750 38.487 -0.000 0.000 1.215 51 N HN 0.837 nan 8.380 nan 0.000 0.520 52 E N 1.336 121.558 120.200 0.037 0.000 2.481 52 E HA 0.182 4.528 4.350 -0.006 0.000 0.195 52 E C 0.001 176.721 176.600 0.201 0.000 1.047 52 E CA 0.851 57.298 56.400 0.079 0.000 0.867 52 E CB 0.089 29.811 29.700 0.037 0.000 0.858 52 E HN 0.580 nan 8.360 nan 0.000 0.513 53 A N 1.709 124.600 122.820 0.118 0.000 2.320 53 A HA 0.200 4.516 4.320 -0.006 0.000 0.287 53 A C -0.088 177.423 177.584 -0.122 0.000 1.181 53 A CA -0.432 51.622 52.037 0.029 0.000 0.831 53 A CB 0.368 19.357 19.000 -0.019 0.000 1.102 53 A HN 0.235 nan 8.150 nan 0.000 0.513 54 Q N 3.152 122.779 119.800 -0.288 0.000 2.441 54 Q HA 0.416 4.752 4.340 -0.006 0.000 0.234 54 Q C -0.300 175.489 176.000 -0.352 0.000 1.078 54 Q CA -0.160 55.214 55.803 -0.716 0.000 0.907 54 Q CB 0.207 28.450 28.738 -0.825 0.000 1.269 54 Q HN 0.837 nan 8.270 nan 0.000 0.502 55 L N 2.157 123.229 121.223 -0.250 0.000 2.554 55 L HA 0.316 4.652 4.340 -0.006 0.000 0.225 55 L C 0.068 176.946 176.870 0.013 0.000 1.104 55 L CA 0.105 54.907 54.840 -0.062 0.000 0.866 55 L CB 0.502 42.576 42.059 0.025 0.000 1.047 55 L HN 0.509 nan 8.230 nan 0.000 0.468 56 D N 0.728 121.156 120.400 0.046 0.000 2.616 56 D HA 0.160 4.796 4.640 -0.006 0.000 0.238 56 D C -0.318 176.074 176.300 0.153 0.000 1.354 56 D CA -0.410 53.675 54.000 0.141 0.000 0.970 56 D CB 1.093 42.030 40.800 0.228 0.000 1.369 56 D HN 0.105 nan 8.370 nan 0.000 0.585 57 K N 1.398 121.834 120.400 0.059 0.000 2.934 57 K HA 0.223 4.540 4.320 -0.006 0.000 0.210 57 K C 0.465 177.079 176.600 0.023 0.000 1.122 57 K CA -0.454 55.822 56.287 -0.019 0.000 1.033 57 K CB 0.317 32.743 32.500 -0.123 0.000 0.779 57 K HN 0.132 nan 8.250 nan 0.000 0.459 58 S N -0.593 115.197 115.700 0.149 0.000 2.515 58 S HA -0.024 4.443 4.470 -0.006 0.000 0.231 58 S C 1.696 176.360 174.600 0.107 0.000 0.987 58 S CA 0.592 58.863 58.200 0.119 0.000 0.936 58 S CB -0.035 63.245 63.200 0.133 0.000 0.766 58 S HN 0.505 nan 8.310 nan 0.000 0.528 59 G N 0.927 109.785 108.800 0.097 0.000 2.838 59 G HA2 0.321 4.278 3.960 -0.006 0.000 0.210 59 G HA3 0.321 4.278 3.960 -0.006 0.000 0.210 59 G C 0.355 175.166 174.900 -0.147 0.000 1.153 59 G CA -0.474 44.629 45.100 0.004 0.000 0.778 59 G HN 0.462 nan 8.290 nan 0.000 0.539 60 L N 1.365 122.479 121.223 -0.182 0.000 2.477 60 L HA 0.148 4.484 4.340 -0.006 0.000 0.272 60 L C -1.043 175.677 176.870 -0.251 0.000 1.157 60 L CA -1.304 53.367 54.840 -0.281 0.000 0.889 60 L CB 1.279 43.232 42.059 -0.177 0.000 1.158 60 L HN 0.004 nan 8.230 nan 0.000 0.473 61 P HA -0.096 nan 4.420 nan 0.000 0.215 61 P C 0.091 177.363 177.300 -0.047 0.000 1.153 61 P CA 0.845 63.811 63.100 -0.222 0.000 0.853 61 P CB 0.270 31.787 31.700 -0.304 0.000 0.788 62 S N -2.343 113.383 115.700 0.043 0.000 2.625 62 S HA 0.288 4.754 4.470 -0.006 0.000 0.271 62 S C -0.398 174.310 174.600 0.180 0.000 1.161 62 S CA -0.681 57.600 58.200 0.135 0.000 0.820 62 S CB 0.909 64.216 63.200 0.179 0.000 1.137 62 S HN -0.085 nan 8.310 nan 0.000 0.470 63 D N -0.035 120.440 120.400 0.125 0.000 2.371 63 D HA 0.052 4.688 4.640 -0.006 0.000 0.234 63 D C 1.261 177.644 176.300 0.138 0.000 1.049 63 D CA 0.123 54.191 54.000 0.112 0.000 0.907 63 D CB -0.295 40.549 40.800 0.073 0.000 0.891 63 D HN 0.487 nan 8.370 nan 0.000 0.531 64 R N -0.530 120.069 120.500 0.166 0.000 2.153 64 R HA 0.075 4.412 4.340 -0.006 0.000 0.218 64 R C 0.007 176.321 176.300 0.022 0.000 1.072 64 R CA 0.239 56.386 56.100 0.079 0.000 0.990 64 R CB -0.094 30.221 30.300 0.025 0.000 0.889 64 R HN 0.177 nan 8.270 nan 0.000 0.452 65 F N 0.813 120.767 119.950 0.008 0.000 2.439 65 F HA 0.153 4.676 4.527 -0.006 0.000 0.356 65 F C -0.070 175.726 175.800 -0.006 0.000 1.161 65 F CA -0.446 57.536 58.000 -0.029 0.000 1.151 65 F CB 0.163 39.124 39.000 -0.065 0.000 1.222 65 F HN -0.145 nan 8.300 nan 0.000 0.558 66 F N 3.462 123.392 119.950 -0.033 0.000 2.411 66 F HA 0.718 5.241 4.527 -0.006 0.000 0.352 66 F C -0.225 175.540 175.800 -0.059 0.000 1.123 66 F CA -0.656 57.325 58.000 -0.033 0.000 1.044 66 F CB 0.560 39.529 39.000 -0.051 0.000 1.135 66 F HN 0.444 nan 8.300 nan 0.000 0.461 67 A N 5.765 128.490 122.820 -0.159 0.000 2.350 67 A HA 0.719 5.035 4.320 -0.006 0.000 0.324 67 A C -1.199 176.472 177.584 0.145 0.000 1.118 67 A CA -0.541 51.508 52.037 0.020 0.000 0.783 67 A CB 1.144 20.171 19.000 0.045 0.000 1.236 67 A HN 0.819 nan 8.150 nan 0.000 0.457 68 E N 0.851 121.180 120.200 0.215 0.000 2.408 68 E HA 0.706 5.052 4.350 -0.006 0.000 0.275 68 E C -1.009 175.459 176.600 -0.221 0.000 0.935 68 E CA -1.021 55.472 56.400 0.156 0.000 0.775 68 E CB 1.828 31.675 29.700 0.245 0.000 1.277 68 E HN 0.507 nan 8.360 nan 0.000 0.455 69 R N 2.204 122.508 120.500 -0.325 0.000 2.734 69 R HA 0.219 4.555 4.340 -0.006 0.000 0.242 69 R C -2.283 173.919 176.300 -0.163 0.000 1.617 69 R CA -1.214 54.630 56.100 -0.427 0.000 1.572 69 R CB 0.728 30.439 30.300 -0.982 0.000 1.477 69 R HN 0.395 nan 8.270 nan 0.000 0.707 70 P HA -0.099 nan 4.420 nan 0.000 0.218 70 P C 0.390 177.681 177.300 -0.014 0.000 1.148 70 P CA 1.080 64.176 63.100 -0.005 0.000 0.822 70 P CB 0.419 32.124 31.700 0.009 0.000 0.784 71 E N -2.115 118.064 120.200 -0.036 0.000 2.501 71 E HA 0.299 4.645 4.350 -0.006 0.000 0.201 71 E C 1.201 177.778 176.600 -0.037 0.000 1.016 71 E CA 0.291 56.673 56.400 -0.029 0.000 0.920 71 E CB -0.581 29.103 29.700 -0.027 0.000 1.023 71 E HN 0.121 nan 8.360 nan 0.000 0.474 72 G N 0.193 108.959 108.800 -0.058 0.000 2.159 72 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.256 72 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.256 72 G C 0.909 175.764 174.900 -0.075 0.000 0.977 72 G CA 0.935 45.999 45.100 -0.060 0.000 0.652 72 G HN 0.472 nan 8.290 nan 0.000 0.531 73 S N -1.775 113.872 115.700 -0.088 0.000 3.252 73 S HA 0.590 5.056 4.470 -0.006 0.000 0.175 73 S C 0.761 175.296 174.600 -0.108 0.000 0.799 73 S CA 0.447 58.597 58.200 -0.084 0.000 0.985 73 S CB 0.448 63.611 63.200 -0.061 0.000 1.036 73 S HN 1.026 nan 8.310 nan 0.000 0.821 74 V N 2.924 122.787 119.914 -0.085 0.000 2.617 74 V HA 0.401 4.517 4.120 -0.006 0.000 0.304 74 V C 0.364 176.404 176.094 -0.091 0.000 1.040 74 V CA 0.283 62.540 62.300 -0.071 0.000 1.149 74 V CB 0.618 32.416 31.823 -0.042 0.000 0.914 74 V HN 0.700 nan 8.190 nan 0.000 0.487 75 S N 3.649 119.317 115.700 -0.054 0.000 2.503 75 S HA 0.689 5.155 4.470 -0.006 0.000 0.301 75 S C -0.332 174.380 174.600 0.186 0.000 1.087 75 S CA -0.527 57.664 58.200 -0.015 0.000 1.042 75 S CB 1.492 64.690 63.200 -0.004 0.000 1.043 75 S HN 0.835 nan 8.310 nan 0.000 0.489 76 T N 4.547 119.176 114.554 0.124 0.000 2.812 76 T HA 0.454 4.800 4.350 -0.006 0.000 0.282 76 T C -1.081 173.593 174.700 -0.043 0.000 0.990 76 T CA -0.449 61.708 62.100 0.095 0.000 0.960 76 T CB 1.195 70.086 68.868 0.039 0.000 0.948 76 T HN 0.508 nan 8.240 nan 0.000 0.438 77 L N 3.995 125.038 121.223 -0.301 0.000 2.277 77 L HA 0.480 4.816 4.340 -0.006 0.000 0.284 77 L C -0.369 176.305 176.870 -0.327 0.000 1.028 77 L CA -0.242 54.276 54.840 -0.537 0.000 0.835 77 L CB 0.210 41.511 42.059 -1.264 0.000 1.215 77 L HN 0.438 nan 8.230 nan 0.000 0.425 78 K N 6.653 126.955 120.400 -0.163 0.000 2.234 78 K HA 0.470 4.786 4.320 -0.006 0.000 0.277 78 K C -0.926 175.528 176.600 -0.244 0.000 1.038 78 K CA -0.383 55.806 56.287 -0.163 0.000 0.888 78 K CB 1.415 33.859 32.500 -0.095 0.000 1.091 78 K HN 0.571 nan 8.250 nan 0.000 0.467 79 I N 3.723 124.073 120.570 -0.366 0.000 2.330 79 I HA 0.114 4.280 4.170 -0.006 0.000 0.286 79 I C 0.190 176.111 176.117 -0.327 0.000 1.025 79 I CA -0.588 60.391 61.300 -0.535 0.000 1.197 79 I CB 1.073 38.619 38.000 -0.756 0.000 1.358 79 I HN 0.366 nan 8.210 nan 0.000 0.467 80 Q N 5.503 125.153 119.800 -0.250 0.000 2.340 80 Q HA 0.395 4.732 4.340 -0.006 0.000 0.249 80 Q C -0.174 175.746 176.000 -0.134 0.000 0.957 80 Q CA -0.700 55.011 55.803 -0.154 0.000 0.882 80 Q CB 0.711 29.388 28.738 -0.102 0.000 1.235 80 Q HN 0.396 nan 8.270 nan 0.000 0.439 81 R N 0.640 121.087 120.500 -0.089 0.000 3.092 81 R HA -0.152 4.184 4.340 -0.006 0.000 0.245 81 R C -0.470 175.798 176.300 -0.054 0.000 0.881 81 R CA 0.589 56.657 56.100 -0.054 0.000 0.614 81 R CB -2.084 28.198 30.300 -0.031 0.000 1.128 81 R HN 0.789 nan 8.270 nan 0.000 0.483 82 T N -0.852 113.664 114.554 -0.064 0.000 2.934 82 T HA 0.111 4.457 4.350 -0.006 0.000 0.306 82 T C 0.451 175.157 174.700 0.010 0.000 1.042 82 T CA -0.505 61.565 62.100 -0.051 0.000 1.145 82 T CB 1.301 70.145 68.868 -0.040 0.000 0.982 82 T HN 0.176 nan 8.240 nan 0.000 0.544 83 Q N 1.977 121.801 119.800 0.039 0.000 2.297 83 Q HA 0.331 4.668 4.340 -0.006 0.000 0.269 83 Q C 1.216 177.278 176.000 0.104 0.000 1.051 83 Q CA -0.897 54.950 55.803 0.073 0.000 0.869 83 Q CB 1.591 30.378 28.738 0.082 0.000 1.346 83 Q HN 0.794 nan 8.270 nan 0.000 0.457 84 Q N 0.721 120.584 119.800 0.105 0.000 2.197 84 Q HA -0.243 4.093 4.340 -0.006 0.000 0.207 84 Q C 1.510 177.591 176.000 0.136 0.000 0.984 84 Q CA 2.239 58.115 55.803 0.121 0.000 0.869 84 Q CB 0.138 28.941 28.738 0.108 0.000 0.906 84 Q HN 0.714 nan 8.270 nan 0.000 0.426 85 E N -0.267 120.013 120.200 0.134 0.000 2.268 85 E HA -0.185 4.161 4.350 -0.006 0.000 0.195 85 E C 0.667 177.383 176.600 0.194 0.000 0.995 85 E CA 1.290 57.776 56.400 0.143 0.000 0.836 85 E CB 0.011 29.787 29.700 0.128 0.000 0.763 85 E HN 0.298 nan 8.360 nan 0.000 0.491 86 D N 1.147 121.688 120.400 0.236 0.000 2.269 86 D HA -0.024 4.612 4.640 -0.006 0.000 0.208 86 D C 0.210 176.726 176.300 0.359 0.000 0.963 86 D CA 0.466 54.680 54.000 0.357 0.000 0.864 86 D CB -0.161 40.803 40.800 0.273 0.000 0.936 86 D HN 0.014 nan 8.370 nan 0.000 0.505 87 S N 0.577 116.427 115.700 0.250 0.000 2.673 87 S HA 0.349 4.815 4.470 -0.006 0.000 0.308 87 S C 0.388 175.098 174.600 0.184 0.000 1.246 87 S CA 0.222 58.560 58.200 0.231 0.000 1.077 87 S CB 0.311 63.625 63.200 0.190 0.000 0.814 87 S HN 0.430 nan 8.310 nan 0.000 0.503 88 A N 3.288 126.213 122.820 0.174 0.000 2.402 88 A HA 0.516 4.832 4.320 -0.006 0.000 0.295 88 A C -1.256 176.316 177.584 -0.019 0.000 1.001 88 A CA -0.787 51.252 52.037 0.004 0.000 0.592 88 A CB 0.419 19.313 19.000 -0.175 0.000 1.404 88 A HN 0.522 nan 8.150 nan 0.000 0.493 89 V N 0.894 120.748 119.914 -0.101 0.000 2.465 89 V HA 0.447 4.564 4.120 -0.006 0.000 0.279 89 V C -1.097 174.905 176.094 -0.154 0.000 1.045 89 V CA 0.152 62.426 62.300 -0.044 0.000 0.938 89 V CB 0.619 32.429 31.823 -0.020 0.000 0.986 89 V HN 0.628 nan 8.190 nan 0.000 0.467 90 Y N 5.303 125.707 120.300 0.173 0.000 2.331 90 Y HA 0.597 5.143 4.550 -0.006 0.000 0.338 90 Y C 0.018 176.127 175.900 0.348 0.000 0.976 90 Y CA -0.485 57.800 58.100 0.307 0.000 1.137 90 Y CB 1.385 40.048 38.460 0.338 0.000 1.172 90 Y HN 0.425 nan 8.280 nan 0.000 0.478 91 L N 3.888 125.406 121.223 0.492 0.000 2.322 91 L HA 0.497 4.833 4.340 -0.006 0.000 0.281 91 L C -0.604 176.433 176.870 0.279 0.000 1.014 91 L CA -0.665 54.408 54.840 0.387 0.000 0.815 91 L CB 1.430 43.748 42.059 0.432 0.000 1.247 91 L HN 0.669 nan 8.230 nan 0.000 0.421 92 c N 3.668 122.235 118.600 -0.055 0.000 2.319 92 c HA 0.891 5.458 4.570 -0.006 0.000 0.335 92 c C 0.264 174.216 174.090 -0.231 0.000 1.274 92 c CA -0.386 55.675 56.329 -0.446 0.000 1.806 92 c CB 0.267 42.302 42.510 -0.792 0.000 2.329 92 c HN 0.882 nan 8.230 nan 0.000 0.524 93 A N 4.379 127.048 122.820 -0.251 0.000 2.414 93 A HA 0.867 5.183 4.320 -0.006 0.000 0.306 93 A C -0.380 177.219 177.584 0.026 0.000 1.054 93 A CA -0.235 51.592 52.037 -0.349 0.000 0.724 93 A CB 1.490 19.886 19.000 -1.007 0.000 1.267 93 A HN 1.452 nan 8.150 nan 0.000 0.418 94 S N 0.854 116.625 115.700 0.117 0.000 2.542 94 S HA 0.888 5.354 4.470 -0.006 0.000 0.293 94 S C -0.309 174.613 174.600 0.537 0.000 1.089 94 S CA 0.098 58.489 58.200 0.319 0.000 0.961 94 S CB 1.596 64.925 63.200 0.215 0.000 1.062 94 S HN 2.017 nan 8.310 nan 0.000 0.483 95 S N 1.568 117.543 115.700 0.458 0.000 2.627 95 S HA 0.572 5.038 4.470 -0.006 0.000 0.283 95 S C 0.090 174.551 174.600 -0.232 0.000 1.127 95 S CA -0.852 57.488 58.200 0.234 0.000 0.863 95 S CB 1.122 64.544 63.200 0.370 0.000 1.121 95 S HN 0.661 nan 8.310 nan 0.000 0.479 96 L N 1.380 122.349 121.223 -0.424 0.000 2.633 96 L HA 0.416 4.752 4.340 -0.006 0.000 0.235 96 L C 0.887 177.669 176.870 -0.146 0.000 1.163 96 L CA 1.706 56.262 54.840 -0.473 0.000 0.859 96 L CB -0.782 40.984 42.059 -0.487 0.000 0.973 96 L HN 1.115 nan 8.230 nan 0.000 0.451 97 G N -2.618 106.280 108.800 0.162 0.000 2.340 97 G HA2 0.156 4.112 3.960 -0.006 0.000 0.298 97 G HA3 0.156 4.112 3.960 -0.006 0.000 0.298 97 G C -0.009 175.142 174.900 0.418 0.000 1.498 97 G CA -0.006 45.304 45.100 0.350 0.000 0.847 97 G HN 0.126 nan 8.290 nan 0.000 0.594 98 Q N -0.469 119.516 119.800 0.309 0.000 2.217 98 Q HA -0.081 4.255 4.340 -0.006 0.000 0.209 98 Q C 1.856 177.960 176.000 0.173 0.000 0.988 98 Q CA 2.668 58.615 55.803 0.240 0.000 0.878 98 Q CB -0.053 28.730 28.738 0.075 0.000 0.909 98 Q HN 1.092 nan 8.270 nan 0.000 0.424 99 A N -0.982 121.849 122.820 0.018 0.000 2.431 99 A HA 0.293 4.610 4.320 -0.006 0.000 0.239 99 A C -0.201 177.238 177.584 -0.241 0.000 1.230 99 A CA -0.593 51.346 52.037 -0.164 0.000 0.928 99 A CB 0.135 18.967 19.000 -0.281 0.000 1.006 99 A HN 0.313 nan 8.150 nan 0.000 0.520 106 Q N 2.252 121.989 119.800 -0.105 0.000 2.279 106 Q HA 0.300 4.637 4.340 -0.006 0.000 0.256 106 Q C -1.219 174.689 176.000 -0.154 0.000 0.937 106 Q CA -0.470 55.274 55.803 -0.098 0.000 0.933 106 Q CB 1.019 29.587 28.738 -0.284 0.000 1.189 106 Q HN 0.454 nan 8.270 nan 0.000 0.417 107 Y N 2.010 122.315 120.300 0.008 0.000 2.335 107 Y HA 0.308 4.853 4.550 -0.008 0.000 0.339 107 Y C -0.491 175.377 175.900 -0.054 0.000 0.987 107 Y CA -0.528 57.610 58.100 0.063 0.000 1.140 107 Y CB 0.580 39.089 38.460 0.082 0.000 1.173 107 Y HN 0.488 nan 8.280 nan 0.000 0.486 108 F N 1.326 121.344 119.950 0.112 0.000 2.397 108 F HA 0.595 5.117 4.527 -0.008 0.000 0.331 108 F C 1.080 176.902 175.800 0.036 0.000 1.090 108 F CA -0.652 57.380 58.000 0.054 0.000 1.065 108 F CB 1.103 40.097 39.000 -0.010 0.000 1.184 108 F HN 0.573 nan 8.300 nan 0.000 0.499 109 G N 1.486 110.383 108.800 0.161 0.000 2.621 109 G HA2 0.350 4.306 3.960 -0.006 0.000 0.271 109 G HA3 0.350 4.306 3.960 -0.006 0.000 0.271 109 G C -2.116 172.836 174.900 0.085 0.000 1.236 109 G CA -1.071 44.075 45.100 0.077 0.000 0.958 109 G HN 0.470 nan 8.290 nan 0.000 0.512 110 P HA 0.198 nan 4.420 nan 0.000 0.245 110 P C 0.783 178.064 177.300 -0.032 0.000 1.212 110 P CA 0.857 63.952 63.100 -0.007 0.000 0.774 110 P CB 0.192 31.870 31.700 -0.036 0.000 0.999 111 G N -0.750 108.055 108.800 0.008 0.000 2.731 111 G HA2 -0.122 3.834 3.960 -0.006 0.000 0.686 111 G HA3 -0.122 3.834 3.960 -0.006 0.000 0.686 111 G C -0.660 174.215 174.900 -0.041 0.000 1.395 111 G CA -0.805 44.312 45.100 0.028 0.000 0.870 111 G HN 0.090 nan 8.290 nan 0.000 0.591 112 T N 1.154 115.741 114.554 0.055 0.000 2.758 112 T HA 0.550 4.896 4.350 -0.006 0.000 0.285 112 T C 0.536 175.239 174.700 0.005 0.000 0.981 112 T CA -0.467 61.627 62.100 -0.011 0.000 0.965 112 T CB 1.332 70.265 68.868 0.109 0.000 0.927 112 T HN 0.774 nan 8.240 nan 0.000 0.448 113 R N 3.505 123.879 120.500 -0.209 0.000 2.205 113 R HA 0.484 4.820 4.340 -0.006 0.000 0.342 113 R C -0.986 175.302 176.300 -0.019 0.000 1.058 113 R CA -0.656 55.374 56.100 -0.117 0.000 0.904 113 R CB -0.254 29.904 30.300 -0.237 0.000 1.089 113 R HN 0.458 nan 8.270 nan 0.000 0.471 114 L N 3.739 125.064 121.223 0.169 0.000 2.282 114 L HA 0.553 4.890 4.340 -0.006 0.000 0.288 114 L C -1.047 175.981 176.870 0.264 0.000 1.033 114 L CA 0.315 55.281 54.840 0.210 0.000 0.807 114 L CB 2.099 44.309 42.059 0.251 0.000 1.209 114 L HN 0.688 nan 8.230 nan 0.000 0.423 115 T N 4.739 119.470 114.554 0.294 0.000 2.815 115 T HA 0.487 4.834 4.350 -0.006 0.000 0.289 115 T C -0.717 174.096 174.700 0.189 0.000 1.000 115 T CA -0.383 61.864 62.100 0.244 0.000 0.958 115 T CB 1.319 70.298 68.868 0.184 0.000 0.944 115 T HN 0.335 nan 8.240 nan 0.000 0.442 116 V N 3.647 123.667 119.914 0.177 0.000 2.383 116 V HA 0.579 4.695 4.120 -0.006 0.000 0.275 116 V C 0.617 176.818 176.094 0.179 0.000 1.036 116 V CA -0.429 61.963 62.300 0.154 0.000 0.889 116 V CB 1.387 33.287 31.823 0.129 0.000 0.985 116 V HN 0.927 nan 8.190 nan 0.000 0.459 117 T N 2.392 117.058 114.554 0.187 0.000 2.912 117 T HA 0.359 4.705 4.350 -0.006 0.000 0.288 117 T C 0.791 175.583 174.700 0.153 0.000 1.030 117 T CA -0.370 61.863 62.100 0.222 0.000 1.020 117 T CB 1.992 71.065 68.868 0.341 0.000 1.056 117 T HN 0.805 nan 8.240 nan 0.000 0.480 118 E N 1.712 121.988 120.200 0.126 0.000 2.072 118 E HA 0.003 4.349 4.350 -0.006 0.000 0.191 118 E C 0.087 176.735 176.600 0.079 0.000 0.985 118 E CA 1.264 57.715 56.400 0.085 0.000 0.801 118 E CB 0.235 29.972 29.700 0.062 0.000 0.750 118 E HN 0.603 nan 8.360 nan 0.000 0.452 119 D N -1.722 118.734 120.400 0.092 0.000 2.879 119 D HA 0.147 4.783 4.640 -0.006 0.000 0.236 119 D C 0.336 176.719 176.300 0.138 0.000 1.171 119 D CA -0.404 53.647 54.000 0.085 0.000 0.868 119 D CB 1.387 42.212 40.800 0.043 0.000 1.598 119 D HN 0.045 nan 8.370 nan 0.000 0.497 120 L N 2.915 124.236 121.223 0.163 0.000 2.551 120 L HA -0.032 4.304 4.340 -0.006 0.000 0.228 120 L C 2.139 179.220 176.870 0.353 0.000 1.153 120 L CA 0.500 55.499 54.840 0.265 0.000 0.851 120 L CB -0.238 42.001 42.059 0.299 0.000 0.959 120 L HN 0.380 nan 8.230 nan 0.000 0.451 121 K N -0.458 120.053 120.400 0.186 0.000 2.362 121 K HA -0.117 4.200 4.320 -0.006 0.000 0.200 121 K C 1.190 177.845 176.600 0.092 0.000 1.046 121 K CA 1.351 57.711 56.287 0.121 0.000 0.952 121 K CB -0.387 32.073 32.500 -0.068 0.000 0.753 121 K HN 0.363 nan 8.250 nan 0.000 0.466 122 N N 0.791 119.579 118.700 0.145 0.000 2.494 122 N HA -0.010 4.726 4.740 -0.006 0.000 0.182 122 N C -0.649 175.067 175.510 0.343 0.000 1.076 122 N CA -0.028 53.128 53.050 0.177 0.000 0.908 122 N CB 0.329 38.804 38.487 -0.019 0.000 0.967 122 N HN -0.060 nan 8.380 nan 0.000 0.449 123 V N 1.929 122.004 119.914 0.268 0.000 2.470 123 V HA 0.135 4.251 4.120 -0.006 0.000 0.276 123 V C -0.556 175.534 176.094 -0.006 0.000 1.040 123 V CA 0.278 62.782 62.300 0.341 0.000 1.008 123 V CB -0.272 31.716 31.823 0.275 0.000 0.990 123 V HN 0.049 nan 8.190 nan 0.000 0.477 124 F N 6.596 126.702 119.950 0.259 0.000 2.547 124 F HA 0.549 5.072 4.527 -0.006 0.000 0.316 124 F C -2.148 173.442 175.800 -0.349 0.000 1.121 124 F CA -2.424 55.593 58.000 0.028 0.000 0.911 124 F CB 2.609 41.645 39.000 0.059 0.000 1.179 124 F HN 0.317 nan 8.300 nan 0.000 0.443 125 P HA 0.188 nan 4.420 nan 0.000 0.274 125 P C -2.751 174.306 177.300 -0.404 0.000 1.237 125 P CA -1.612 60.882 63.100 -1.010 0.000 0.793 125 P CB 0.376 31.761 31.700 -0.526 0.000 0.977 126 P HA 0.198 nan 4.420 nan 0.000 0.274 126 P C -0.391 176.884 177.300 -0.041 0.000 1.231 126 P CA 0.064 63.138 63.100 -0.043 0.000 0.790 126 P CB 0.895 32.525 31.700 -0.117 0.000 0.951 127 E N 0.574 120.791 120.200 0.028 0.000 2.197 127 E HA 0.379 4.725 4.350 -0.006 0.000 0.281 127 E C -0.629 175.986 176.600 0.025 0.000 0.995 127 E CA -0.909 55.499 56.400 0.015 0.000 0.808 127 E CB 1.424 31.140 29.700 0.026 0.000 1.093 127 E HN 0.195 nan 8.360 nan 0.000 0.394 128 V N 1.611 121.523 119.914 -0.004 0.000 2.555 128 V HA 0.741 4.858 4.120 -0.006 0.000 0.302 128 V C -0.268 175.816 176.094 -0.016 0.000 1.038 128 V CA -0.731 61.562 62.300 -0.011 0.000 0.887 128 V CB 1.564 33.353 31.823 -0.057 0.000 0.991 128 V HN 0.774 nan 8.190 nan 0.000 0.434 129 A N 3.506 126.325 122.820 -0.001 0.000 2.475 129 A HA 0.895 5.211 4.320 -0.006 0.000 0.301 129 A C -1.226 176.305 177.584 -0.088 0.000 1.059 129 A CA -0.586 51.394 52.037 -0.094 0.000 0.710 129 A CB 2.063 20.963 19.000 -0.166 0.000 1.288 129 A HN 0.638 nan 8.150 nan 0.000 0.408 130 V N 1.661 121.467 119.914 -0.180 0.000 2.459 130 V HA 0.537 4.653 4.120 -0.006 0.000 0.295 130 V C -1.222 174.736 176.094 -0.227 0.000 1.029 130 V CA -0.230 62.053 62.300 -0.029 0.000 0.874 130 V CB 1.167 33.046 31.823 0.094 0.000 0.985 130 V HN 0.687 nan 8.190 nan 0.000 0.438 131 F N 2.315 122.318 119.950 0.089 0.000 2.426 131 F HA 0.457 4.981 4.527 -0.006 0.000 0.348 131 F C 0.750 176.518 175.800 -0.053 0.000 1.124 131 F CA -0.640 57.378 58.000 0.031 0.000 1.008 131 F CB 1.163 40.176 39.000 0.022 0.000 1.139 131 F HN 0.466 nan 8.300 nan 0.000 0.452 132 E N 4.937 125.163 120.200 0.044 0.000 2.373 132 E HA 0.159 4.505 4.350 -0.006 0.000 0.267 132 E C -2.065 174.358 176.600 -0.296 0.000 1.032 132 E CA -1.752 54.527 56.400 -0.202 0.000 0.889 132 E CB 0.272 29.965 29.700 -0.012 0.000 0.984 132 E HN 0.266 nan 8.360 nan 0.000 0.425 133 P HA -0.082 nan 4.420 nan 0.000 0.268 133 P C -0.346 176.793 177.300 -0.268 0.000 1.208 133 P CA -0.013 62.797 63.100 -0.483 0.000 0.777 133 P CB 0.731 31.979 31.700 -0.754 0.000 0.875 134 S N 0.438 116.043 115.700 -0.158 0.000 2.549 134 S HA -0.003 4.463 4.470 -0.006 0.000 0.279 134 S C 1.406 175.979 174.600 -0.044 0.000 1.321 134 S CA -0.244 57.913 58.200 -0.072 0.000 1.054 134 S CB 0.190 63.359 63.200 -0.052 0.000 0.899 134 S HN 0.452 nan 8.310 nan 0.000 0.497 135 E N 3.974 124.174 120.200 0.001 0.000 2.153 135 E HA -0.056 4.290 4.350 -0.006 0.000 0.194 135 E C 1.906 178.525 176.600 0.032 0.000 0.988 135 E CA 1.592 58.014 56.400 0.035 0.000 0.811 135 E CB -0.288 29.443 29.700 0.051 0.000 0.746 135 E HN 0.743 nan 8.360 nan 0.000 0.466 136 A N 0.412 123.242 122.820 0.016 0.000 1.968 136 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 136 A C 2.131 179.741 177.584 0.044 0.000 1.169 136 A CA 1.440 53.487 52.037 0.017 0.000 0.638 136 A CB -0.474 18.518 19.000 -0.014 0.000 0.812 136 A HN 0.370 nan 8.150 nan 0.000 0.446 137 E N 0.011 120.224 120.200 0.021 0.000 2.047 137 E HA -0.169 4.177 4.350 -0.006 0.000 0.191 137 E C 1.862 178.485 176.600 0.039 0.000 0.987 137 E CA 1.265 57.682 56.400 0.030 0.000 0.799 137 E CB -0.218 29.465 29.700 -0.028 0.000 0.752 137 E HN 0.639 nan 8.360 nan 0.000 0.449 138 I N 0.845 121.428 120.570 0.022 0.000 2.151 138 I HA -0.299 3.868 4.170 -0.006 0.000 0.243 138 I C 2.473 178.627 176.117 0.062 0.000 1.080 138 I CA 1.331 62.658 61.300 0.044 0.000 1.339 138 I CB -0.159 37.885 38.000 0.074 0.000 1.039 138 I HN 0.056 nan 8.210 nan 0.000 0.409 139 S N -1.222 114.523 115.700 0.075 0.000 2.428 139 S HA -0.199 4.267 4.470 -0.006 0.000 0.230 139 S C 1.863 176.528 174.600 0.108 0.000 1.014 139 S CA 1.046 59.295 58.200 0.081 0.000 0.957 139 S CB -0.306 62.940 63.200 0.076 0.000 0.784 139 S HN 0.509 nan 8.310 nan 0.000 0.499 140 H N 1.038 120.111 119.070 0.005 0.000 2.486 140 H HA 0.106 4.659 4.556 -0.006 0.000 0.287 140 H C 2.102 177.428 175.328 -0.003 0.000 1.010 140 H CA 1.730 57.777 56.048 -0.000 0.000 1.324 140 H CB 0.153 29.912 29.762 -0.006 0.000 1.446 140 H HN 0.426 nan 8.280 nan 0.000 0.537 141 T N -3.492 111.035 114.554 -0.046 0.000 2.975 141 T HA 0.097 4.444 4.350 -0.006 0.000 0.257 141 T C 0.583 175.251 174.700 -0.054 0.000 1.003 141 T CA 0.151 62.192 62.100 -0.098 0.000 0.932 141 T CB 0.383 69.222 68.868 -0.047 0.000 1.087 141 T HN 0.288 nan 8.240 nan 0.000 0.512 142 Q N 0.107 119.898 119.800 -0.015 0.000 2.416 142 Q HA -0.142 4.194 4.340 -0.006 0.000 0.235 142 Q C -0.528 175.481 176.000 0.015 0.000 0.773 142 Q CA 1.169 56.978 55.803 0.009 0.000 1.286 142 Q CB -1.885 26.853 28.738 -0.000 0.000 1.556 142 Q HN 0.668 nan 8.270 nan 0.000 0.650 143 K N -0.317 120.081 120.400 -0.003 0.000 2.400 143 K HA 0.824 5.141 4.320 -0.006 0.000 0.246 143 K C -0.754 175.820 176.600 -0.045 0.000 0.995 143 K CA -0.126 56.151 56.287 -0.018 0.000 0.840 143 K CB 2.150 34.624 32.500 -0.043 0.000 1.293 143 K HN 0.089 nan 8.250 nan 0.000 0.445 144 A N 1.287 124.056 122.820 -0.084 0.000 2.457 144 A HA 0.389 4.706 4.320 -0.006 0.000 0.283 144 A C -0.970 176.451 177.584 -0.272 0.000 1.166 144 A CA -0.636 51.281 52.037 -0.199 0.000 0.740 144 A CB 0.898 19.759 19.000 -0.231 0.000 1.181 144 A HN 0.519 nan 8.150 nan 0.000 0.446 145 T N 3.619 118.012 114.554 -0.267 0.000 2.733 145 T HA 0.494 4.841 4.350 -0.006 0.000 0.294 145 T C -0.115 174.398 174.700 -0.312 0.000 0.956 145 T CA -0.015 61.926 62.100 -0.265 0.000 0.987 145 T CB 0.171 68.933 68.868 -0.177 0.000 0.920 145 T HN 0.390 nan 8.240 nan 0.000 0.470 146 L N 3.710 124.708 121.223 -0.375 0.000 2.334 146 L HA 0.562 4.899 4.340 -0.006 0.000 0.277 146 L C -0.042 176.788 176.870 -0.067 0.000 1.075 146 L CA -0.435 54.242 54.840 -0.272 0.000 0.804 146 L CB 1.256 43.111 42.059 -0.339 0.000 1.174 146 L HN 0.347 nan 8.230 nan 0.000 0.438 147 V N 1.756 121.780 119.914 0.184 0.000 2.540 147 V HA 0.368 4.485 4.120 -0.006 0.000 0.302 147 V C -0.561 175.855 176.094 0.538 0.000 1.035 147 V CA -0.682 61.809 62.300 0.318 0.000 0.873 147 V CB 1.878 33.780 31.823 0.131 0.000 0.992 147 V HN 0.903 nan 8.190 nan 0.000 0.428 148 c N 6.471 125.400 118.600 0.548 0.000 2.358 148 c HA 0.824 5.390 4.570 -0.006 0.000 0.342 148 c C -0.549 173.685 174.090 0.240 0.000 1.234 148 c CA -0.493 56.004 56.329 0.281 0.000 1.969 148 c CB 0.606 43.024 42.510 -0.154 0.000 2.346 148 c HN 0.800 nan 8.230 nan 0.000 0.525 149 L N 5.406 126.772 121.223 0.238 0.000 2.415 149 L HA 0.641 4.978 4.340 -0.006 0.000 0.268 149 L C 0.055 177.021 176.870 0.160 0.000 0.984 149 L CA 0.120 55.099 54.840 0.232 0.000 0.853 149 L CB 1.266 43.556 42.059 0.384 0.000 1.215 149 L HN 0.871 nan 8.230 nan 0.000 0.419 150 A N 2.877 125.786 122.820 0.149 0.000 2.249 150 A HA 0.766 5.082 4.320 -0.006 0.000 0.314 150 A C -0.037 177.737 177.584 0.316 0.000 1.290 150 A CA -0.135 51.999 52.037 0.161 0.000 0.893 150 A CB 0.242 19.271 19.000 0.049 0.000 1.165 150 A HN 0.642 nan 8.150 nan 0.000 0.530 151 T N -1.006 113.705 114.554 0.262 0.000 2.916 151 T HA 0.668 5.014 4.350 -0.006 0.000 0.292 151 T C 0.725 175.542 174.700 0.195 0.000 1.055 151 T CA -0.031 62.197 62.100 0.214 0.000 1.009 151 T CB 1.509 70.445 68.868 0.113 0.000 1.118 151 T HN 2.263 nan 8.240 nan 0.000 0.497 152 G N 1.254 110.089 108.800 0.058 0.000 2.160 152 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.251 152 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.251 152 G C -0.179 174.758 174.900 0.062 0.000 1.008 152 G CA 0.272 45.350 45.100 -0.035 0.000 0.724 152 G HN 1.317 nan 8.290 nan 0.000 0.514 153 F N -1.036 118.967 119.950 0.087 0.000 2.397 153 F HA 0.852 5.375 4.527 -0.006 0.000 0.331 153 F C -0.268 175.769 175.800 0.395 0.000 1.090 153 F CA -2.703 55.383 58.000 0.143 0.000 1.065 153 F CB 1.165 40.198 39.000 0.056 0.000 1.184 153 F HN 0.181 nan 8.300 nan 0.000 0.499 154 Y N 3.891 124.469 120.300 0.464 0.000 2.442 154 Y HA 0.514 5.060 4.550 -0.006 0.000 0.330 154 Y C -2.935 173.258 175.900 0.488 0.000 1.100 154 Y CA -2.303 56.058 58.100 0.435 0.000 1.034 154 Y CB 2.372 41.021 38.460 0.314 0.000 1.285 154 Y HN 0.524 nan 8.280 nan 0.000 0.440 155 P HA 0.127 nan 4.420 nan 0.000 0.317 155 P C -0.785 176.378 177.300 -0.228 0.000 1.307 155 P CA -0.146 62.425 63.100 -0.880 0.000 0.749 155 P CB 0.851 31.823 31.700 -1.214 0.000 1.377 156 D N -0.279 119.899 120.400 -0.370 0.000 2.662 156 D HA 0.005 4.641 4.640 -0.006 0.000 0.228 156 D C -0.679 175.701 176.300 0.132 0.000 1.093 156 D CA 0.264 54.150 54.000 -0.190 0.000 1.075 156 D CB -1.306 39.131 40.800 -0.604 0.000 1.122 156 D HN 0.162 nan 8.370 nan 0.000 0.475 157 H N 1.310 120.365 119.070 -0.025 0.000 2.336 157 H HA 0.295 4.847 4.556 -0.006 0.000 0.230 157 H C -0.064 174.992 175.328 -0.453 0.000 1.426 157 H CA -0.700 55.054 56.048 -0.490 0.000 1.359 157 H CB -0.251 29.174 29.762 -0.560 0.000 1.555 157 H HN 0.080 nan 8.280 nan 0.000 0.512 158 V N -1.391 118.388 119.914 -0.225 0.000 3.158 158 V HA 0.730 4.847 4.120 -0.006 0.000 0.315 158 V C -0.096 175.968 176.094 -0.051 0.000 1.148 158 V CA -1.066 61.127 62.300 -0.178 0.000 1.042 158 V CB 3.335 34.928 31.823 -0.383 0.000 1.101 158 V HN 0.296 nan 8.190 nan 0.000 0.448 159 E N 0.962 121.171 120.200 0.015 0.000 2.317 159 E HA 0.498 4.845 4.350 -0.006 0.000 0.270 159 E C -1.552 175.070 176.600 0.037 0.000 0.899 159 E CA -0.332 56.126 56.400 0.096 0.000 0.814 159 E CB 2.269 32.106 29.700 0.228 0.000 1.296 159 E HN 0.809 nan 8.360 nan 0.000 0.404 160 L N 2.859 124.092 121.223 0.017 0.000 2.325 160 L HA 0.657 4.993 4.340 -0.006 0.000 0.279 160 L C -0.769 176.104 176.870 0.005 0.000 1.054 160 L CA -0.127 54.690 54.840 -0.037 0.000 0.804 160 L CB 1.045 43.057 42.059 -0.078 0.000 1.200 160 L HN 0.603 nan 8.230 nan 0.000 0.436 161 S N 1.884 117.569 115.700 -0.026 0.000 2.546 161 S HA 0.568 5.035 4.470 -0.006 0.000 0.274 161 S C -1.611 172.958 174.600 -0.052 0.000 1.121 161 S CA -0.825 57.386 58.200 0.018 0.000 0.887 161 S CB 0.964 64.254 63.200 0.151 0.000 1.094 161 S HN 0.577 nan 8.310 nan 0.000 0.474 162 W N 0.860 122.126 121.300 -0.057 0.000 2.469 162 W HA 0.668 5.324 4.660 -0.007 0.000 0.320 162 W C -1.281 175.131 176.519 -0.178 0.000 1.086 162 W CA -0.181 57.157 57.345 -0.011 0.000 1.211 162 W CB 1.228 30.668 29.460 -0.034 0.000 1.298 162 W HN 0.673 nan 8.180 nan 0.000 0.525 163 W N 3.326 124.721 121.300 0.158 0.000 2.499 163 W HA 0.563 5.221 4.660 -0.003 0.000 0.320 163 W C -1.213 175.272 176.519 -0.058 0.000 1.010 163 W CA -0.865 56.493 57.345 0.022 0.000 1.267 163 W CB 1.218 30.658 29.460 -0.033 0.000 1.316 163 W HN -0.170 nan 8.180 nan 0.000 0.431 164 V N 5.113 125.083 119.914 0.095 0.000 2.347 164 V HA 0.209 4.326 4.120 -0.006 0.000 0.280 164 V C 0.161 176.228 176.094 -0.044 0.000 1.021 164 V CA -0.972 61.297 62.300 -0.052 0.000 0.847 164 V CB 1.179 33.040 31.823 0.063 0.000 0.990 164 V HN 0.679 nan 8.190 nan 0.000 0.444 165 N N 4.290 122.898 118.700 -0.154 0.000 2.721 165 N HA -0.219 4.517 4.740 -0.006 0.000 0.249 165 N C 1.170 176.757 175.510 0.129 0.000 1.072 165 N CA 1.460 54.511 53.050 0.002 0.000 0.710 165 N CB -1.057 37.404 38.487 -0.043 0.000 0.993 165 N HN 1.487 nan 8.380 nan 0.000 0.547 166 G N -1.423 107.511 108.800 0.223 0.000 2.159 166 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.256 166 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.256 166 G C -0.142 175.033 174.900 0.458 0.000 0.977 166 G CA 0.830 46.109 45.100 0.298 0.000 0.652 166 G HN 0.548 nan 8.290 nan 0.000 0.531 167 K N 0.483 121.083 120.400 0.334 0.000 2.376 167 K HA 0.479 4.795 4.320 -0.006 0.000 0.257 167 K C -0.166 176.315 176.600 -0.198 0.000 0.939 167 K CA -0.757 55.608 56.287 0.129 0.000 0.809 167 K CB 2.309 34.841 32.500 0.053 0.000 1.121 167 K HN 0.282 nan 8.250 nan 0.000 0.425 168 E N 2.655 122.375 120.200 -0.800 0.000 2.384 168 E HA 0.106 4.453 4.350 -0.006 0.000 0.266 168 E C -0.649 175.580 176.600 -0.620 0.000 1.012 168 E CA -0.545 55.124 56.400 -1.218 0.000 0.901 168 E CB 0.735 29.491 29.700 -1.572 0.000 0.967 168 E HN 0.396 nan 8.360 nan 0.000 0.435 169 V N 2.684 122.279 119.914 -0.531 0.000 2.604 169 V HA 0.368 4.484 4.120 -0.006 0.000 0.305 169 V C 0.088 175.928 176.094 -0.422 0.000 1.043 169 V CA -0.595 61.503 62.300 -0.336 0.000 0.888 169 V CB 1.694 33.425 31.823 -0.154 0.000 0.995 169 V HN 0.812 nan 8.190 nan 0.000 0.429 170 H N 1.290 120.312 119.070 -0.080 0.000 3.017 170 H HA 0.301 4.855 4.556 -0.004 0.000 0.255 170 H C 1.253 176.548 175.328 -0.055 0.000 0.990 170 H CA 0.653 56.672 56.048 -0.049 0.000 1.205 170 H CB 1.125 30.859 29.762 -0.046 0.000 1.460 170 H HN 0.691 nan 8.280 nan 0.000 0.478 171 S N 0.005 115.720 115.700 0.025 0.000 2.533 171 S HA 0.316 4.782 4.470 -0.006 0.000 0.282 171 S C 1.257 175.808 174.600 -0.081 0.000 1.304 171 S CA 0.769 58.951 58.200 -0.030 0.000 1.063 171 S CB 0.123 63.291 63.200 -0.054 0.000 0.881 171 S HN 0.758 nan 8.310 nan 0.000 0.493 172 G N 2.837 111.587 108.800 -0.083 0.000 2.143 172 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.248 172 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.248 172 G C -0.041 174.759 174.900 -0.166 0.000 0.991 172 G CA 0.216 45.241 45.100 -0.126 0.000 0.689 172 G HN 0.916 nan 8.290 nan 0.000 0.522 173 V N 0.118 119.968 119.914 -0.106 0.000 2.513 173 V HA 0.808 4.925 4.120 -0.006 0.000 0.299 173 V C 0.228 176.327 176.094 0.007 0.000 1.035 173 V CA -0.046 62.200 62.300 -0.090 0.000 0.889 173 V CB 1.979 33.808 31.823 0.010 0.000 0.988 173 V HN 0.416 nan 8.190 nan 0.000 0.440 174 S N 2.499 118.221 115.700 0.037 0.000 2.672 174 S HA 0.658 5.124 4.470 -0.006 0.000 0.291 174 S C -0.595 174.087 174.600 0.137 0.000 1.145 174 S CA -0.362 57.881 58.200 0.070 0.000 1.013 174 S CB 1.444 64.660 63.200 0.028 0.000 1.017 174 S HN 0.810 nan 8.310 nan 0.000 0.487 175 T N 3.795 118.432 114.554 0.138 0.000 2.812 175 T HA 0.332 4.679 4.350 -0.006 0.000 0.282 175 T C -1.091 173.676 174.700 0.111 0.000 0.990 175 T CA -0.802 61.388 62.100 0.151 0.000 0.960 175 T CB 0.960 69.926 68.868 0.163 0.000 0.948 175 T HN 0.544 nan 8.240 nan 0.000 0.438 176 D N 4.472 124.937 120.400 0.108 0.000 2.648 176 D HA -0.005 4.631 4.640 -0.006 0.000 0.229 176 D C -1.320 175.032 176.300 0.087 0.000 1.119 176 D CA -0.879 53.176 54.000 0.091 0.000 0.850 176 D CB 0.913 41.773 40.800 0.100 0.000 1.169 176 D HN 0.259 nan 8.370 nan 0.000 0.489 177 P HA -0.071 nan 4.420 nan 0.000 0.217 177 P C 0.285 177.626 177.300 0.069 0.000 1.151 177 P CA 1.078 64.216 63.100 0.063 0.000 0.828 177 P CB 0.488 32.215 31.700 0.046 0.000 0.788 178 Q N -0.629 119.215 119.800 0.073 0.000 2.394 178 Q HA 0.395 4.732 4.340 -0.006 0.000 0.273 178 Q C -2.560 173.502 176.000 0.103 0.000 1.089 178 Q CA -2.177 53.673 55.803 0.079 0.000 0.812 178 Q CB 2.068 30.847 28.738 0.069 0.000 1.353 178 Q HN 0.068 nan 8.270 nan 0.000 0.438 179 P HA 0.299 nan 4.420 nan 0.000 0.278 179 P C -0.702 176.713 177.300 0.192 0.000 1.258 179 P CA -0.626 62.577 63.100 0.172 0.000 0.811 179 P CB 0.875 32.665 31.700 0.149 0.000 1.063 180 L N 1.498 122.826 121.223 0.175 0.000 2.357 180 L HA 0.352 4.688 4.340 -0.006 0.000 0.273 180 L C 0.884 177.817 176.870 0.106 0.000 1.080 180 L CA -0.218 54.695 54.840 0.122 0.000 0.803 180 L CB 0.349 42.450 42.059 0.071 0.000 1.174 180 L HN 0.297 nan 8.230 nan 0.000 0.443 181 K N 2.416 122.830 120.400 0.023 0.000 2.227 181 K HA 0.216 4.532 4.320 -0.006 0.000 0.280 181 K C 0.557 177.081 176.600 -0.126 0.000 1.041 181 K CA -0.250 55.954 56.287 -0.138 0.000 0.905 181 K CB 1.208 33.619 32.500 -0.148 0.000 1.068 181 K HN 0.540 nan 8.250 nan 0.000 0.470 182 E N 1.917 122.010 120.200 -0.180 0.000 2.112 182 E HA -0.145 4.202 4.350 -0.006 0.000 0.190 182 E C -0.161 176.362 176.600 -0.129 0.000 0.979 182 E CA 0.969 57.289 56.400 -0.133 0.000 0.814 182 E CB 0.274 29.887 29.700 -0.146 0.000 0.762 182 E HN 0.459 nan 8.360 nan 0.000 0.460 183 Q N 0.539 120.239 119.800 -0.166 0.000 2.849 183 Q HA 0.129 4.466 4.340 -0.006 0.000 0.289 183 Q C -2.098 173.824 176.000 -0.129 0.000 1.012 183 Q CA -1.371 54.351 55.803 -0.136 0.000 0.899 183 Q CB 1.285 29.933 28.738 -0.149 0.000 1.235 183 Q HN 0.042 nan 8.270 nan 0.000 0.457 184 P HA -0.218 nan 4.420 nan 0.000 0.223 184 P C 0.836 178.102 177.300 -0.057 0.000 1.144 184 P CA 1.071 64.126 63.100 -0.075 0.000 0.783 184 P CB 0.409 32.082 31.700 -0.046 0.000 0.771 185 A N 0.003 122.789 122.820 -0.057 0.000 1.902 185 A HA -0.063 4.253 4.320 -0.006 0.000 0.217 185 A C 1.517 179.074 177.584 -0.045 0.000 1.181 185 A CA 0.903 52.914 52.037 -0.043 0.000 0.623 185 A CB -1.129 17.846 19.000 -0.042 0.000 0.818 185 A HN 0.171 nan 8.150 nan 0.000 0.443 186 L N -0.924 120.259 121.223 -0.067 0.000 2.399 186 L HA 0.220 4.556 4.340 -0.006 0.000 0.266 186 L C 1.319 178.151 176.870 -0.064 0.000 1.114 186 L CA -0.297 54.502 54.840 -0.069 0.000 0.804 186 L CB 0.699 42.700 42.059 -0.097 0.000 1.146 186 L HN 0.379 nan 8.230 nan 0.000 0.451 187 N N 0.031 118.707 118.700 -0.041 0.000 2.188 187 N HA -0.131 4.605 4.740 -0.006 0.000 0.184 187 N C 0.357 175.862 175.510 -0.008 0.000 1.018 187 N CA 0.893 53.941 53.050 -0.004 0.000 0.858 187 N CB 0.353 38.851 38.487 0.019 0.000 0.989 187 N HN 0.607 nan 8.380 nan 0.000 0.426 188 D N 0.289 120.621 120.400 -0.114 0.000 2.889 188 D HA 0.019 4.655 4.640 -0.006 0.000 0.243 188 D C -0.508 175.518 176.300 -0.458 0.000 1.270 188 D CA 0.075 53.875 54.000 -0.333 0.000 0.838 188 D CB 0.135 40.652 40.800 -0.472 0.000 1.040 188 D HN 0.104 nan 8.370 nan 0.000 0.480 189 S N 0.606 116.149 115.700 -0.262 0.000 2.552 189 S HA 0.049 4.515 4.470 -0.006 0.000 0.289 189 S C 0.654 174.982 174.600 -0.454 0.000 1.304 189 S CA -0.218 57.777 58.200 -0.341 0.000 1.063 189 S CB 0.705 63.702 63.200 -0.339 0.000 0.848 189 S HN 0.170 nan 8.310 nan 0.000 0.499 190 R N 2.234 122.505 120.500 -0.382 0.000 2.531 190 R HA 0.364 4.700 4.340 -0.006 0.000 0.273 190 R C -0.894 175.088 176.300 -0.531 0.000 1.070 190 R CA -0.173 55.737 56.100 -0.315 0.000 1.112 190 R CB 0.497 30.647 30.300 -0.250 0.000 1.049 190 R HN 0.615 nan 8.270 nan 0.000 0.508 191 Y N -0.444 119.571 120.300 -0.474 0.000 2.567 191 Y HA 0.621 5.168 4.550 -0.005 0.000 0.333 191 Y C 0.141 175.702 175.900 -0.566 0.000 1.106 191 Y CA -0.840 56.879 58.100 -0.636 0.000 1.157 191 Y CB 1.960 39.828 38.460 -0.987 0.000 1.277 191 Y HN 0.583 nan 8.280 nan 0.000 0.490 192 A N 1.808 124.599 122.820 -0.048 0.000 2.386 192 A HA 0.833 5.149 4.320 -0.006 0.000 0.311 192 A C -2.114 175.626 177.584 0.261 0.000 1.068 192 A CA -0.642 51.472 52.037 0.130 0.000 0.743 192 A CB 1.482 20.529 19.000 0.079 0.000 1.258 192 A HN 0.652 nan 8.150 nan 0.000 0.429 193 L N 1.597 123.027 121.223 0.346 0.000 2.493 193 L HA 0.708 5.044 4.340 -0.006 0.000 0.265 193 L C -0.140 176.846 176.870 0.194 0.000 0.954 193 L CA 0.202 55.211 54.840 0.280 0.000 0.844 193 L CB 2.325 44.595 42.059 0.352 0.000 1.302 193 L HN 0.961 nan 8.230 nan 0.000 0.405 194 S N 2.361 118.152 115.700 0.152 0.000 2.568 194 S HA 0.932 5.398 4.470 -0.006 0.000 0.302 194 S C -0.649 174.049 174.600 0.163 0.000 1.082 194 S CA -0.523 57.761 58.200 0.141 0.000 1.009 194 S CB 1.895 65.156 63.200 0.100 0.000 1.069 194 S HN 0.767 nan 8.310 nan 0.000 0.500 195 S N 0.382 116.219 115.700 0.228 0.000 2.564 195 S HA 0.722 5.188 4.470 -0.006 0.000 0.274 195 S C -1.449 173.411 174.600 0.433 0.000 1.124 195 S CA -0.869 57.539 58.200 0.346 0.000 0.869 195 S CB 1.309 64.774 63.200 0.443 0.000 1.105 195 S HN 0.801 nan 8.310 nan 0.000 0.472 196 R N 1.371 122.044 120.500 0.288 0.000 2.561 196 R HA 0.656 4.993 4.340 -0.006 0.000 0.297 196 R C -1.579 174.511 176.300 -0.350 0.000 0.969 196 R CA -0.622 55.488 56.100 0.018 0.000 0.879 196 R CB 1.796 32.080 30.300 -0.027 0.000 1.178 196 R HN 0.467 nan 8.270 nan 0.000 0.445 197 L N 2.384 123.130 121.223 -0.795 0.000 2.349 197 L HA 0.543 4.880 4.340 -0.006 0.000 0.278 197 L C -0.981 175.565 176.870 -0.539 0.000 0.996 197 L CA -0.295 53.969 54.840 -0.961 0.000 0.825 197 L CB 1.406 42.405 42.059 -1.766 0.000 1.243 197 L HN 0.540 nan 8.230 nan 0.000 0.412 198 R N 4.572 124.863 120.500 -0.349 0.000 2.343 198 R HA 0.797 5.133 4.340 -0.006 0.000 0.320 198 R C -1.274 174.920 176.300 -0.177 0.000 0.956 198 R CA -0.583 55.375 56.100 -0.236 0.000 0.836 198 R CB 1.404 31.602 30.300 -0.171 0.000 1.151 198 R HN 0.643 nan 8.270 nan 0.000 0.450 199 V N 0.644 120.481 119.914 -0.128 0.000 3.074 199 V HA 0.628 4.744 4.120 -0.006 0.000 0.314 199 V C -0.007 176.086 176.094 -0.001 0.000 1.117 199 V CA -1.084 61.185 62.300 -0.052 0.000 1.014 199 V CB 1.797 33.688 31.823 0.113 0.000 1.057 199 V HN 0.853 nan 8.190 nan 0.000 0.438 200 S N 1.312 117.025 115.700 0.023 0.000 2.576 200 S HA 0.534 5.000 4.470 -0.006 0.000 0.276 200 S C 1.411 176.110 174.600 0.165 0.000 1.339 200 S CA 0.054 58.293 58.200 0.065 0.000 1.039 200 S CB 1.137 64.365 63.200 0.047 0.000 0.902 200 S HN 1.909 nan 8.310 nan 0.000 0.516 201 A N 2.571 125.473 122.820 0.136 0.000 1.903 201 A HA -0.169 4.147 4.320 -0.006 0.000 0.219 201 A C 2.431 180.170 177.584 0.259 0.000 1.191 201 A CA 2.501 54.650 52.037 0.188 0.000 0.638 201 A CB -2.144 16.936 19.000 0.133 0.000 0.823 201 A HN 1.236 nan 8.150 nan 0.000 0.451 202 T N -4.014 110.668 114.554 0.213 0.000 2.962 202 T HA -0.059 4.287 4.350 -0.006 0.000 0.270 202 T C 1.621 176.464 174.700 0.239 0.000 1.088 202 T CA 1.237 63.451 62.100 0.190 0.000 1.127 202 T CB -0.466 68.488 68.868 0.143 0.000 0.883 202 T HN 0.321 nan 8.240 nan 0.000 0.493 203 F N 0.363 120.414 119.950 0.168 0.000 2.186 203 F HA 0.118 4.643 4.527 -0.004 0.000 0.299 203 F C 2.251 178.283 175.800 0.386 0.000 1.090 203 F CA 0.863 58.997 58.000 0.224 0.000 1.307 203 F CB -0.103 39.028 39.000 0.218 0.000 1.019 203 F HN 0.269 nan 8.300 nan 0.000 0.489 204 W N 1.161 122.646 121.300 0.307 0.000 2.476 204 W HA -0.096 4.560 4.660 -0.007 0.000 0.281 204 W C 0.730 177.339 176.519 0.150 0.000 1.230 204 W CA 0.758 58.210 57.345 0.178 0.000 1.287 204 W CB -0.398 29.045 29.460 -0.029 0.000 1.108 204 W HN 0.016 nan 8.180 nan 0.000 0.567 205 Q N 1.480 121.298 119.800 0.029 0.000 2.292 205 Q HA -0.018 4.319 4.340 -0.006 0.000 0.235 205 Q C -0.451 175.482 176.000 -0.111 0.000 0.910 205 Q CA 0.132 55.879 55.803 -0.093 0.000 0.952 205 Q CB -0.588 28.186 28.738 0.060 0.000 1.089 205 Q HN -0.001 nan 8.270 nan 0.000 0.431 206 N N 0.480 119.079 118.700 -0.168 0.000 2.540 206 N HA 0.157 4.893 4.740 -0.006 0.000 0.275 206 N C -2.219 173.220 175.510 -0.119 0.000 1.053 206 N CA -2.029 50.944 53.050 -0.127 0.000 0.876 206 N CB 1.628 40.023 38.487 -0.153 0.000 1.284 206 N HN -0.100 nan 8.380 nan 0.000 0.518 207 P HA -0.095 nan 4.420 nan 0.000 0.219 207 P C 0.659 178.016 177.300 0.094 0.000 1.146 207 P CA 1.061 64.147 63.100 -0.024 0.000 0.808 207 P CB 0.584 32.259 31.700 -0.042 0.000 0.779 208 R N -1.547 118.989 120.500 0.059 0.000 2.276 208 R HA 0.096 4.432 4.340 -0.006 0.000 0.196 208 R C 0.564 176.940 176.300 0.127 0.000 0.961 208 R CA -0.086 56.094 56.100 0.133 0.000 1.024 208 R CB -0.332 29.991 30.300 0.038 0.000 0.940 208 R HN 0.186 nan 8.270 nan 0.000 0.480 209 N N 1.308 119.983 118.700 -0.042 0.000 2.530 209 N HA -0.008 4.728 4.740 -0.006 0.000 0.273 209 N C -0.811 174.466 175.510 -0.388 0.000 1.173 209 N CA 0.231 53.099 53.050 -0.303 0.000 0.967 209 N CB 0.843 39.050 38.487 -0.468 0.000 1.109 209 N HN 0.145 nan 8.380 nan 0.000 0.453 210 H N 1.182 119.725 119.070 -0.878 0.000 2.823 210 H HA 0.442 4.995 4.556 -0.006 0.000 0.332 210 H C -1.657 173.192 175.328 -0.799 0.000 0.980 210 H CA -0.671 54.756 56.048 -1.034 0.000 1.286 210 H CB -0.025 28.948 29.762 -1.314 0.000 1.541 210 H HN 0.305 nan 8.280 nan 0.000 0.521 211 F N 4.402 124.052 119.950 -0.500 0.000 2.449 211 F HA 0.480 5.003 4.527 -0.007 0.000 0.342 211 F C 0.254 175.936 175.800 -0.197 0.000 1.127 211 F CA -0.751 57.126 58.000 -0.204 0.000 0.975 211 F CB 1.579 40.666 39.000 0.146 0.000 1.146 211 F HN 0.430 nan 8.300 nan 0.000 0.444 212 R N 2.400 122.895 120.500 -0.008 0.000 2.534 212 R HA 0.612 4.948 4.340 -0.006 0.000 0.301 212 R C -1.526 174.821 176.300 0.079 0.000 0.961 212 R CA -0.552 55.565 56.100 0.030 0.000 0.871 212 R CB 1.543 31.816 30.300 -0.045 0.000 1.170 212 R HN 0.868 nan 8.270 nan 0.000 0.446 213 c N 5.231 123.747 118.600 -0.141 0.000 2.225 213 c HA 0.310 4.877 4.570 -0.006 0.000 0.328 213 c C -0.060 173.879 174.090 -0.252 0.000 1.187 213 c CA -0.294 55.739 56.329 -0.494 0.000 1.665 213 c CB 0.212 42.236 42.510 -0.810 0.000 2.253 213 c HN 0.845 nan 8.230 nan 0.000 0.497 214 Q N 4.364 124.082 119.800 -0.136 0.000 2.241 214 Q HA 0.628 4.965 4.340 -0.006 0.000 0.254 214 Q C -1.356 174.585 176.000 -0.098 0.000 0.917 214 Q CA -0.356 55.396 55.803 -0.086 0.000 0.919 214 Q CB 1.456 30.175 28.738 -0.032 0.000 1.237 214 Q HN 0.693 nan 8.270 nan 0.000 0.434 215 V N 4.243 124.091 119.914 -0.110 0.000 2.409 215 V HA 0.155 4.272 4.120 -0.006 0.000 0.290 215 V C -0.631 175.405 176.094 -0.097 0.000 1.017 215 V CA -0.782 61.450 62.300 -0.113 0.000 0.841 215 V CB 1.405 33.134 31.823 -0.157 0.000 1.003 215 V HN 0.768 nan 8.190 nan 0.000 0.426 216 Q N 4.099 123.849 119.800 -0.083 0.000 2.307 216 Q HA 0.376 4.712 4.340 -0.006 0.000 0.259 216 Q C -1.171 174.706 176.000 -0.205 0.000 0.998 216 Q CA 0.068 55.771 55.803 -0.167 0.000 0.923 216 Q CB 0.776 29.418 28.738 -0.161 0.000 1.196 216 Q HN 0.600 nan 8.270 nan 0.000 0.416 217 F N 5.129 124.854 119.950 -0.375 0.000 2.427 217 F HA 0.440 4.963 4.527 -0.006 0.000 0.346 217 F C -1.590 173.992 175.800 -0.363 0.000 1.120 217 F CA -0.870 56.953 58.000 -0.295 0.000 1.033 217 F CB 0.691 39.578 39.000 -0.187 0.000 1.126 217 F HN 0.504 nan 8.300 nan 0.000 0.462 218 Y N 5.511 125.327 120.300 -0.807 0.000 2.353 218 Y HA 0.593 5.139 4.550 -0.006 0.000 0.340 218 Y C 0.636 175.976 175.900 -0.933 0.000 0.972 218 Y CA -0.058 57.665 58.100 -0.629 0.000 1.157 218 Y CB 1.308 39.573 38.460 -0.326 0.000 1.157 218 Y HN 0.780 nan 8.280 nan 0.000 0.495 219 G N 1.791 110.258 108.800 -0.554 0.000 3.324 219 G HA2 0.389 4.345 3.960 -0.006 0.000 0.188 219 G HA3 0.389 4.345 3.960 -0.006 0.000 0.188 219 G C -0.940 173.918 174.900 -0.071 0.000 1.384 219 G CA -0.466 44.432 45.100 -0.338 0.000 0.841 219 G HN 0.250 nan 8.290 nan 0.000 0.758 220 L N 0.968 122.174 121.223 -0.028 0.000 2.488 220 L HA 0.700 5.036 4.340 -0.006 0.000 0.249 220 L C 0.724 177.578 176.870 -0.026 0.000 1.151 220 L CA -0.222 54.605 54.840 -0.020 0.000 0.806 220 L CB 1.579 43.598 42.059 -0.066 0.000 1.261 220 L HN 0.676 nan 8.230 nan 0.000 0.484 221 S N -2.344 113.348 115.700 -0.012 0.000 2.685 221 S HA 0.409 4.875 4.470 -0.006 0.000 0.282 221 S C 0.385 174.982 174.600 -0.004 0.000 1.159 221 S CA -0.806 57.387 58.200 -0.010 0.000 0.833 221 S CB 1.260 64.463 63.200 0.005 0.000 1.151 221 S HN 0.510 nan 8.310 nan 0.000 0.485 222 E N 0.783 120.982 120.200 -0.003 0.000 2.267 222 E HA -0.194 4.152 4.350 -0.006 0.000 0.197 222 E C 1.556 178.170 176.600 0.023 0.000 0.998 222 E CA 0.598 57.004 56.400 0.009 0.000 0.830 222 E CB -0.246 29.457 29.700 0.006 0.000 0.751 222 E HN 0.663 nan 8.360 nan 0.000 0.491 223 N N 0.817 119.529 118.700 0.021 0.000 2.166 223 N HA -0.107 4.629 4.740 -0.006 0.000 0.186 223 N C 0.196 175.730 175.510 0.039 0.000 1.019 223 N CA 0.535 53.601 53.050 0.025 0.000 0.856 223 N CB 0.248 38.746 38.487 0.019 0.000 0.993 223 N HN 0.068 nan 8.380 nan 0.000 0.426 224 D N 1.053 121.483 120.400 0.050 0.000 2.357 224 D HA 0.031 4.668 4.640 -0.006 0.000 0.242 224 D C -0.315 176.052 176.300 0.111 0.000 1.153 224 D CA 0.393 54.442 54.000 0.080 0.000 0.918 224 D CB 1.193 42.048 40.800 0.091 0.000 1.181 224 D HN 0.247 nan 8.370 nan 0.000 0.435 225 E N 0.290 120.573 120.200 0.140 0.000 2.214 225 E HA 0.311 4.657 4.350 -0.006 0.000 0.274 225 E C -1.183 175.588 176.600 0.284 0.000 0.977 225 E CA -0.803 55.693 56.400 0.160 0.000 0.827 225 E CB 1.792 31.548 29.700 0.092 0.000 1.130 225 E HN 0.396 nan 8.360 nan 0.000 0.394 226 W N 3.845 125.147 121.300 0.002 0.000 3.042 226 W HA 0.170 4.827 4.660 -0.006 0.000 0.337 226 W C -0.652 175.865 176.519 -0.004 0.000 1.086 226 W CA -0.535 56.808 57.345 -0.003 0.000 1.236 226 W CB 1.954 31.411 29.460 -0.004 0.000 1.381 226 W HN 0.665 nan 8.180 nan 0.000 0.472 227 T N -0.203 114.066 114.554 -0.476 0.000 3.091 227 T HA 0.159 4.505 4.350 -0.006 0.000 0.277 227 T C 0.240 174.683 174.700 -0.430 0.000 0.996 227 T CA -0.099 61.804 62.100 -0.329 0.000 0.897 227 T CB 0.573 69.308 68.868 -0.223 0.000 1.109 227 T HN 0.261 nan 8.240 nan 0.000 0.534 228 Q N 1.566 120.872 119.800 -0.824 0.000 2.249 228 Q HA 0.369 4.705 4.340 -0.006 0.000 0.226 228 Q C 0.202 176.151 176.000 -0.085 0.000 0.983 228 Q CA -0.379 55.134 55.803 -0.482 0.000 0.930 228 Q CB 0.984 29.352 28.738 -0.617 0.000 1.193 228 Q HN 0.091 nan 8.270 nan 0.000 0.508 229 D N 0.209 120.612 120.400 0.005 0.000 2.137 229 D HA -0.065 4.572 4.640 -0.006 0.000 0.202 229 D C 0.648 177.035 176.300 0.145 0.000 0.970 229 D CA 0.837 54.879 54.000 0.069 0.000 0.837 229 D CB 0.170 40.995 40.800 0.041 0.000 0.981 229 D HN 0.436 nan 8.370 nan 0.000 0.475 230 R N 0.725 121.340 120.500 0.192 0.000 2.707 230 R HA 0.461 4.797 4.340 -0.006 0.000 0.270 230 R C 0.048 176.495 176.300 0.245 0.000 1.083 230 R CA -0.538 55.680 56.100 0.196 0.000 1.182 230 R CB 0.435 30.849 30.300 0.190 0.000 1.084 230 R HN -0.096 nan 8.270 nan 0.000 0.528 231 A N 1.967 124.851 122.820 0.107 0.000 2.565 231 A HA -0.005 4.312 4.320 -0.006 0.000 0.237 231 A C 0.096 177.568 177.584 -0.186 0.000 1.053 231 A CA -0.024 52.015 52.037 0.003 0.000 0.755 231 A CB 0.039 19.023 19.000 -0.028 0.000 0.980 231 A HN 0.769 nan 8.150 nan 0.000 0.506 232 K N 3.900 124.067 120.400 -0.389 0.000 2.436 232 K HA 0.107 4.423 4.320 -0.006 0.000 0.282 232 K C -1.990 174.218 176.600 -0.653 0.000 1.044 232 K CA -1.167 54.533 56.287 -0.978 0.000 1.028 232 K CB 0.438 32.557 32.500 -0.634 0.000 0.919 232 K HN 0.441 nan 8.250 nan 0.000 0.474 233 P HA -0.010 nan 4.420 nan 0.000 0.225 233 P C -0.038 177.203 177.300 -0.099 0.000 1.768 233 P CA -0.257 62.643 63.100 -0.334 0.000 0.943 233 P CB -0.392 31.107 31.700 -0.335 0.000 1.936 234 V N -1.517 118.324 119.914 -0.121 0.000 3.185 234 V HA 0.246 4.362 4.120 -0.006 0.000 0.305 234 V C 0.621 176.744 176.094 0.049 0.000 1.090 234 V CA -0.262 62.008 62.300 -0.051 0.000 1.107 234 V CB -0.586 31.190 31.823 -0.079 0.000 1.061 234 V HN 0.119 nan 8.190 nan 0.000 0.480 235 T N 4.891 119.429 114.554 -0.026 0.000 2.822 235 T HA 0.296 4.642 4.350 -0.006 0.000 0.288 235 T C 0.055 174.722 174.700 -0.055 0.000 0.991 235 T CA 0.563 62.607 62.100 -0.093 0.000 1.176 235 T CB -0.616 68.177 68.868 -0.125 0.000 0.951 235 T HN 1.044 nan 8.240 nan 0.000 0.526 236 Q N 1.904 121.694 119.800 -0.016 0.000 2.590 236 Q HA 0.620 4.956 4.340 -0.006 0.000 0.295 236 Q C -1.400 174.563 176.000 -0.061 0.000 0.973 236 Q CA -1.270 54.514 55.803 -0.031 0.000 0.768 236 Q CB 1.245 29.986 28.738 0.004 0.000 1.479 236 Q HN 0.560 nan 8.270 nan 0.000 0.419 237 I N -0.906 119.616 120.570 -0.080 0.000 2.336 237 I HA 0.673 4.839 4.170 -0.006 0.000 0.292 237 I C -0.823 175.246 176.117 -0.080 0.000 0.991 237 I CA -0.749 60.495 61.300 -0.094 0.000 1.227 237 I CB 1.750 39.681 38.000 -0.115 0.000 1.366 237 I HN 0.370 nan 8.210 nan 0.000 0.466 238 V N 4.972 124.835 119.914 -0.084 0.000 2.531 238 V HA 0.788 4.905 4.120 -0.006 0.000 0.301 238 V C -0.085 175.956 176.094 -0.089 0.000 1.034 238 V CA -0.266 61.985 62.300 -0.081 0.000 0.865 238 V CB 1.337 33.108 31.823 -0.087 0.000 0.995 238 V HN 1.015 nan 8.190 nan 0.000 0.424 239 S N 2.983 118.637 115.700 -0.077 0.000 2.569 239 S HA 0.971 5.438 4.470 -0.006 0.000 0.280 239 S C -0.662 173.909 174.600 -0.048 0.000 1.111 239 S CA -0.431 57.721 58.200 -0.080 0.000 0.887 239 S CB 2.344 65.491 63.200 -0.088 0.000 1.095 239 S HN 1.487 nan 8.310 nan 0.000 0.476 240 A N 1.542 124.332 122.820 -0.050 0.000 2.386 240 A HA 0.848 5.164 4.320 -0.006 0.000 0.311 240 A C -0.620 176.982 177.584 0.030 0.000 1.068 240 A CA -0.819 51.212 52.037 -0.010 0.000 0.743 240 A CB 1.280 20.260 19.000 -0.033 0.000 1.258 240 A HN 0.995 nan 8.150 nan 0.000 0.429 241 E N 0.897 121.156 120.200 0.098 0.000 2.317 241 E HA 0.754 5.100 4.350 -0.006 0.000 0.270 241 E C -0.814 175.923 176.600 0.228 0.000 0.885 241 E CA -1.022 55.471 56.400 0.154 0.000 0.760 241 E CB 2.238 32.056 29.700 0.197 0.000 1.227 241 E HN 0.880 nan 8.360 nan 0.000 0.434 242 A N 2.611 125.595 122.820 0.274 0.000 2.356 242 A HA 0.553 4.870 4.320 -0.006 0.000 0.310 242 A C -1.777 176.059 177.584 0.421 0.000 1.075 242 A CA -0.785 51.495 52.037 0.405 0.000 0.746 242 A CB 0.524 19.801 19.000 0.461 0.000 1.221 242 A HN 0.614 nan 8.150 nan 0.000 0.443 243 W N 1.595 123.089 121.300 0.323 0.000 2.438 243 W HA 0.532 5.189 4.660 -0.005 0.000 0.324 243 W C 1.004 177.489 176.519 -0.058 0.000 1.119 243 W CA 0.366 57.831 57.345 0.200 0.000 1.221 243 W CB 1.365 30.876 29.460 0.085 0.000 1.253 243 W HN 1.007 nan 8.180 nan 0.000 0.555 244 G N 2.262 111.083 108.800 0.036 0.000 2.630 244 G HA2 0.261 4.217 3.960 -0.006 0.000 0.236 244 G HA3 0.261 4.217 3.960 -0.006 0.000 0.236 244 G C -0.745 173.807 174.900 -0.579 0.000 1.248 244 G CA -0.525 44.186 45.100 -0.648 0.000 0.844 244 G HN 0.494 nan 8.290 nan 0.000 0.588 245 R N 0.967 120.946 120.500 -0.868 0.000 2.532 245 R HA 0.486 4.822 4.340 -0.006 0.000 0.297 245 R C 0.829 176.986 176.300 -0.239 0.000 0.984 245 R CA -0.306 55.573 56.100 -0.367 0.000 0.884 245 R CB 1.642 31.843 30.300 -0.165 0.000 1.182 245 R HN 0.528 nan 8.270 nan 0.000 0.442 246 A N 2.813 125.564 122.820 -0.116 0.000 1.930 246 A HA -0.013 4.304 4.320 -0.006 0.000 0.215 246 A C 0.532 178.112 177.584 -0.006 0.000 1.176 246 A CA 1.173 53.177 52.037 -0.054 0.000 0.632 246 A CB -0.328 18.649 19.000 -0.039 0.000 0.819 246 A HN 0.953 nan 8.150 nan 0.000 0.445 247 D N 0.000 120.403 120.400 0.006 0.000 6.856 247 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 247 D CA 0.000 54.022 54.000 0.037 0.000 0.868 247 D CB 0.000 40.846 40.800 0.077 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683