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 2zb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVQRVVLNS RPGKNGNPVA ENFRMEEVYL PDNINEGQVQ VRTLYLSVDP DATA SEQUENCE YMRCRMNEDT XXXXITPWQL SQVVDGGGIG IIEESKHTNL TKGDFVTSFY DATA SEQUENCE WPWQTKVILD GNSLEKVDPQ LVDGHLSYFL GAIGMPGLTS LIGIQEKGHI DATA SEQUENCE TAGSNKTMVV SGAAGACGSV AGQIGHFLGC SRVVGICGTH EKCILLTSEL DATA SEQUENCE GFDAAINYKK DNVAEQLRES CPAGVDVYFD NVGGNISDTV ISQMNENSHI DATA SEQUENCE ILCGQISQYN KDVPYPPPLS PAIEAIQKER NITRERFLVL NYKDKFEPGI DATA SEQUENCE LQLSQWFKEG KLKIKETVIN GLENMGAAFQ SMMTGGNIGK QIVCIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 I N 5.206 125.777 120.570 0.001 0.000 2.339 2 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 2 I C -0.211 175.862 176.117 -0.073 0.000 0.994 2 I CA -0.839 60.379 61.300 -0.137 0.000 1.191 2 I CB 1.602 39.447 38.000 -0.259 0.000 1.343 2 I HN 0.509 nan 8.210 nan 0.000 0.458 3 V N 3.105 122.984 119.914 -0.058 0.000 2.994 3 V HA 0.619 4.739 4.120 -0.000 0.000 0.318 3 V C -0.581 175.497 176.094 -0.026 0.000 1.085 3 V CA -0.759 61.528 62.300 -0.022 0.000 0.998 3 V CB 1.749 33.580 31.823 0.013 0.000 1.063 3 V HN 0.621 nan 8.190 nan 0.000 0.447 4 Q N 1.728 121.524 119.800 -0.006 0.000 2.222 4 Q HA 0.768 5.108 4.340 -0.000 0.000 0.252 4 Q C -0.251 175.768 176.000 0.032 0.000 0.926 4 Q CA -0.430 55.373 55.803 0.001 0.000 0.899 4 Q CB 1.667 30.403 28.738 -0.004 0.000 1.250 4 Q HN 0.953 nan 8.270 nan 0.000 0.441 5 R N -1.288 119.236 120.500 0.040 0.000 2.734 5 R HA 0.828 5.168 4.340 -0.000 0.000 0.271 5 R C -1.553 174.800 176.300 0.088 0.000 1.021 5 R CA -0.936 55.211 56.100 0.077 0.000 0.893 5 R CB 0.836 31.175 30.300 0.066 0.000 1.244 5 R HN 0.329 nan 8.270 nan 0.000 0.464 6 V N 1.821 121.821 119.914 0.143 0.000 2.495 6 V HA 0.572 4.692 4.120 -0.000 0.000 0.298 6 V C 0.044 176.194 176.094 0.093 0.000 1.031 6 V CA -0.631 61.768 62.300 0.165 0.000 0.871 6 V CB 1.531 33.537 31.823 0.305 0.000 0.988 6 V HN 0.674 nan 8.190 nan 0.000 0.432 7 V N 2.920 122.873 119.914 0.065 0.000 3.046 7 V HA 0.745 4.865 4.120 -0.000 0.000 0.316 7 V C -0.615 175.462 176.094 -0.028 0.000 1.104 7 V CA -1.202 61.082 62.300 -0.028 0.000 1.006 7 V CB 1.991 33.801 31.823 -0.022 0.000 1.058 7 V HN 0.692 nan 8.190 nan 0.000 0.440 8 L N 2.483 123.624 121.223 -0.138 0.000 2.313 8 L HA 0.456 4.795 4.340 -0.000 0.000 0.282 8 L C 0.914 177.703 176.870 -0.135 0.000 1.092 8 L CA 0.637 55.352 54.840 -0.208 0.000 0.831 8 L CB 0.339 42.279 42.059 -0.197 0.000 1.159 8 L HN 0.930 nan 8.230 nan 0.000 0.442 9 N N 1.537 120.144 118.700 -0.155 0.000 2.258 9 N HA 0.066 4.806 4.740 -0.000 0.000 0.183 9 N C -0.397 175.059 175.510 -0.089 0.000 1.029 9 N CA 0.956 53.955 53.050 -0.086 0.000 0.857 9 N CB 0.418 38.876 38.487 -0.047 0.000 1.008 9 N HN 0.758 nan 8.380 nan 0.000 0.433 10 S N -1.362 114.258 115.700 -0.133 0.000 2.607 10 S HA 0.572 5.042 4.470 -0.000 0.000 0.273 10 S C -1.004 173.529 174.600 -0.111 0.000 1.148 10 S CA -1.071 57.074 58.200 -0.091 0.000 0.833 10 S CB 2.309 65.478 63.200 -0.052 0.000 1.130 10 S HN 0.118 nan 8.310 nan 0.000 0.470 11 R N 1.070 121.536 120.500 -0.058 0.000 2.474 11 R HA 0.479 4.819 4.340 -0.000 0.000 0.295 11 R C -1.775 174.517 176.300 -0.013 0.000 0.980 11 R CA -2.023 54.054 56.100 -0.038 0.000 0.934 11 R CB 0.946 31.235 30.300 -0.018 0.000 1.101 11 R HN 0.561 nan 8.270 nan 0.000 0.469 12 P HA 0.100 nan 4.420 nan 0.000 0.251 12 P C -0.058 177.263 177.300 0.035 0.000 1.223 12 P CA 0.274 63.394 63.100 0.034 0.000 0.796 12 P CB 0.727 32.470 31.700 0.071 0.000 1.068 13 G N 1.771 110.588 108.800 0.028 0.000 2.907 13 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 13 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 13 G C 0.363 175.284 174.900 0.036 0.000 1.115 13 G CA -0.125 44.991 45.100 0.027 0.000 0.760 13 G HN 0.220 nan 8.290 nan 0.000 0.620 14 K N 0.412 120.829 120.400 0.029 0.000 2.286 14 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 14 K C 1.553 178.182 176.600 0.047 0.000 1.045 14 K CA 1.932 58.239 56.287 0.034 0.000 0.935 14 K CB -0.068 32.447 32.500 0.025 0.000 0.737 14 K HN 0.454 nan 8.250 nan 0.000 0.460 15 N N -0.192 118.535 118.700 0.045 0.000 2.187 15 N HA 0.066 4.806 4.740 -0.000 0.000 0.212 15 N C 0.130 175.672 175.510 0.054 0.000 1.152 15 N CA 0.218 53.298 53.050 0.050 0.000 0.872 15 N CB 1.259 39.770 38.487 0.040 0.000 1.025 15 N HN 0.162 nan 8.380 nan 0.000 0.514 16 G N 0.318 109.152 108.800 0.057 0.000 2.502 16 G HA2 0.326 4.286 3.960 -0.000 0.000 0.305 16 G HA3 0.326 4.286 3.960 -0.000 0.000 0.305 16 G C -0.351 174.598 174.900 0.082 0.000 1.190 16 G CA -0.475 44.662 45.100 0.062 0.000 0.933 16 G HN 0.107 nan 8.290 nan 0.000 0.503 17 N N 1.249 119.998 118.700 0.082 0.000 2.438 17 N HA 0.383 5.123 4.740 -0.000 0.000 0.282 17 N C -2.462 173.125 175.510 0.128 0.000 1.037 17 N CA -0.986 52.121 53.050 0.095 0.000 0.942 17 N CB 2.058 40.589 38.487 0.073 0.000 1.136 17 N HN 0.309 nan 8.380 nan 0.000 0.481 18 P HA 0.114 nan 4.420 nan 0.000 0.279 18 P C -0.863 176.593 177.300 0.260 0.000 1.239 18 P CA -0.309 62.960 63.100 0.282 0.000 0.789 18 P CB 1.189 33.203 31.700 0.524 0.000 0.933 19 V N -1.862 118.217 119.914 0.275 0.000 3.130 19 V HA 0.683 4.803 4.120 -0.000 0.000 0.310 19 V C 1.317 177.617 176.094 0.343 0.000 1.158 19 V CA -0.406 62.042 62.300 0.247 0.000 1.029 19 V CB 0.982 32.894 31.823 0.149 0.000 1.057 19 V HN 0.498 nan 8.190 nan 0.000 0.436 20 A N 0.182 123.177 122.820 0.292 0.000 1.986 20 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 20 A C 1.606 179.386 177.584 0.327 0.000 1.171 20 A CA 2.308 54.543 52.037 0.329 0.000 0.640 20 A CB -0.759 18.353 19.000 0.187 0.000 0.811 20 A HN 1.071 nan 8.150 nan 0.000 0.451 21 E N 0.288 120.608 120.200 0.201 0.000 2.338 21 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 21 E C 1.274 177.916 176.600 0.071 0.000 1.007 21 E CA 0.963 57.439 56.400 0.128 0.000 0.849 21 E CB -0.622 29.126 29.700 0.080 0.000 0.774 21 E HN 0.809 nan 8.360 nan 0.000 0.506 22 N N -0.594 118.122 118.700 0.027 0.000 2.609 22 N HA -0.006 4.734 4.740 -0.000 0.000 0.190 22 N C -0.635 174.543 175.510 -0.552 0.000 1.157 22 N CA 0.182 53.075 53.050 -0.261 0.000 0.918 22 N CB 0.092 38.348 38.487 -0.384 0.000 0.978 22 N HN 0.043 nan 8.380 nan 0.000 0.448 23 F N -0.327 119.657 119.950 0.058 0.000 2.577 23 F HA 0.485 5.012 4.527 -0.000 0.000 0.318 23 F C 0.122 175.944 175.800 0.035 0.000 1.065 23 F CA -1.203 56.819 58.000 0.038 0.000 0.929 23 F CB 1.702 40.752 39.000 0.082 0.000 1.237 23 F HN -0.276 nan 8.300 nan 0.000 0.468 24 R N 2.692 123.318 120.500 0.210 0.000 2.604 24 R HA 0.616 4.956 4.340 -0.000 0.000 0.281 24 R C -1.885 174.480 176.300 0.109 0.000 1.020 24 R CA -0.673 55.500 56.100 0.122 0.000 0.899 24 R CB 1.998 32.336 30.300 0.063 0.000 1.205 24 R HN 0.881 nan 8.270 nan 0.000 0.450 25 M N 3.976 123.625 119.600 0.081 0.000 2.233 25 M HA 0.298 4.778 4.480 -0.000 0.000 0.355 25 M C -0.911 175.409 176.300 0.034 0.000 1.191 25 M CA -0.046 55.289 55.300 0.059 0.000 1.101 25 M CB 1.228 33.853 32.600 0.041 0.000 1.592 25 M HN 0.796 nan 8.290 nan 0.000 0.461 26 E N 2.714 122.929 120.200 0.026 0.000 2.433 26 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 26 E C -1.632 174.962 176.600 -0.010 0.000 0.950 26 E CA -1.089 55.315 56.400 0.006 0.000 0.796 26 E CB 1.823 31.527 29.700 0.007 0.000 1.330 26 E HN 0.552 nan 8.360 nan 0.000 0.455 27 E N 0.722 120.901 120.200 -0.034 0.000 2.183 27 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 27 E C -0.738 175.803 176.600 -0.098 0.000 0.919 27 E CA -0.952 55.406 56.400 -0.070 0.000 0.781 27 E CB 2.382 32.024 29.700 -0.096 0.000 1.140 27 E HN 0.426 nan 8.360 nan 0.000 0.402 28 V N -0.265 119.584 119.914 -0.109 0.000 3.078 28 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 28 V C -1.071 174.939 176.094 -0.141 0.000 1.138 28 V CA -1.083 61.160 62.300 -0.096 0.000 1.007 28 V CB 0.928 32.750 31.823 -0.002 0.000 1.045 28 V HN 0.569 nan 8.190 nan 0.000 0.432 29 Y N 1.629 121.935 120.300 0.010 0.000 2.309 29 Y HA 0.588 5.138 4.550 -0.000 0.000 0.327 29 Y C 0.170 176.074 175.900 0.008 0.000 1.172 29 Y CA -0.085 58.020 58.100 0.008 0.000 1.280 29 Y CB 1.612 40.075 38.460 0.005 0.000 1.234 29 Y HN 0.715 nan 8.280 nan 0.000 0.512 30 L N 6.533 127.859 121.223 0.172 0.000 2.264 30 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 30 L C -2.542 174.383 176.870 0.092 0.000 1.044 30 L CA -1.981 52.918 54.840 0.099 0.000 0.807 30 L CB 0.575 42.675 42.059 0.067 0.000 1.192 30 L HN 0.388 nan 8.230 nan 0.000 0.425 31 P HA -0.012 nan 4.420 nan 0.000 0.264 31 P C -0.332 176.984 177.300 0.026 0.000 1.179 31 P CA 0.237 63.357 63.100 0.034 0.000 0.763 31 P CB 0.492 32.203 31.700 0.018 0.000 0.806 32 D N 0.682 121.089 120.400 0.013 0.000 2.340 32 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 32 D C 0.198 176.500 176.300 0.002 0.000 1.039 32 D CA 0.617 54.622 54.000 0.009 0.000 0.866 32 D CB -0.009 40.791 40.800 0.001 0.000 0.913 32 D HN 0.328 nan 8.370 nan 0.000 0.523 33 N N 0.066 118.766 118.700 -0.001 0.000 2.284 33 N HA 0.337 5.076 4.740 -0.000 0.000 0.300 33 N C -1.331 174.177 175.510 -0.004 0.000 1.047 33 N CA -0.491 52.557 53.050 -0.004 0.000 0.821 33 N CB 1.650 40.132 38.487 -0.008 0.000 1.337 33 N HN -0.210 nan 8.380 nan 0.000 0.482 34 I N 2.325 122.892 120.570 -0.005 0.000 2.433 34 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 34 I C 0.053 176.166 176.117 -0.007 0.000 1.001 34 I CA -1.007 60.289 61.300 -0.007 0.000 1.119 34 I CB 1.493 39.489 38.000 -0.006 0.000 1.289 34 I HN 0.529 nan 8.210 nan 0.000 0.438 35 N N 4.133 122.827 118.700 -0.009 0.000 2.322 35 N HA 0.199 4.939 4.740 -0.000 0.000 0.270 35 N C -0.373 175.132 175.510 -0.007 0.000 1.286 35 N CA -0.446 52.599 53.050 -0.010 0.000 0.948 35 N CB 0.360 38.840 38.487 -0.011 0.000 1.164 35 N HN 0.492 nan 8.380 nan 0.000 0.551 36 E N -0.784 119.408 120.200 -0.012 0.000 2.313 36 E HA 0.419 4.769 4.350 -0.000 0.000 0.276 36 E C 0.739 177.331 176.600 -0.013 0.000 1.031 36 E CA 0.127 56.516 56.400 -0.017 0.000 0.857 36 E CB 0.419 30.101 29.700 -0.029 0.000 1.040 36 E HN 0.726 nan 8.360 nan 0.000 0.408 37 G N 2.254 111.049 108.800 -0.008 0.000 2.179 37 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 37 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 37 G C 0.055 175.033 174.900 0.129 0.000 0.977 37 G CA -0.073 45.044 45.100 0.028 0.000 0.641 37 G HN 0.456 nan 8.290 nan 0.000 0.533 38 Q N -0.387 119.449 119.800 0.059 0.000 2.306 38 Q HA 0.668 5.008 4.340 -0.000 0.000 0.265 38 Q C -0.006 176.004 176.000 0.016 0.000 1.022 38 Q CA -0.443 55.375 55.803 0.026 0.000 0.853 38 Q CB 2.890 31.627 28.738 -0.002 0.000 1.327 38 Q HN 0.809 nan 8.270 nan 0.000 0.449 39 V N -1.012 118.891 119.914 -0.019 0.000 2.962 39 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 39 V C -1.097 174.968 176.094 -0.047 0.000 1.099 39 V CA -0.980 61.303 62.300 -0.028 0.000 0.971 39 V CB 1.917 33.714 31.823 -0.043 0.000 1.028 39 V HN 0.836 nan 8.190 nan 0.000 0.430 40 Q N 1.964 121.747 119.800 -0.029 0.000 2.307 40 Q HA 0.734 5.074 4.340 -0.000 0.000 0.262 40 Q C -0.926 175.069 176.000 -0.009 0.000 0.961 40 Q CA -0.674 55.116 55.803 -0.023 0.000 0.882 40 Q CB 1.976 30.711 28.738 -0.005 0.000 1.264 40 Q HN 1.279 nan 8.270 nan 0.000 0.446 41 V N 1.245 121.160 119.914 0.002 0.000 2.769 41 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 41 V C -0.917 175.274 176.094 0.162 0.000 1.061 41 V CA -1.148 61.203 62.300 0.084 0.000 0.931 41 V CB 1.805 33.680 31.823 0.088 0.000 1.010 41 V HN 0.887 nan 8.190 nan 0.000 0.433 42 R N 2.150 122.760 120.500 0.182 0.000 2.265 42 R HA 0.510 4.850 4.340 -0.000 0.000 0.319 42 R C -0.363 176.080 176.300 0.238 0.000 1.006 42 R CA -0.266 55.931 56.100 0.162 0.000 0.880 42 R CB 1.305 31.655 30.300 0.083 0.000 1.077 42 R HN 0.944 nan 8.270 nan 0.000 0.454 43 T N 6.008 120.704 114.554 0.237 0.000 2.834 43 T HA 0.133 4.483 4.350 -0.000 0.000 0.298 43 T C 1.288 175.924 174.700 -0.108 0.000 0.966 43 T CA -0.145 62.023 62.100 0.112 0.000 1.141 43 T CB 0.773 69.729 68.868 0.146 0.000 0.905 43 T HN 0.554 nan 8.240 nan 0.000 0.535 44 L N 1.996 123.081 121.223 -0.230 0.000 2.347 44 L HA 0.328 4.668 4.340 -0.000 0.000 0.196 44 L C -0.272 176.185 176.870 -0.688 0.000 1.072 44 L CA 0.440 55.058 54.840 -0.370 0.000 0.817 44 L CB 0.159 42.109 42.059 -0.182 0.000 1.029 44 L HN 0.563 nan 8.230 nan 0.000 0.478 45 Y N -0.632 119.526 120.300 -0.238 0.000 2.553 45 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 45 Y C -0.623 175.100 175.900 -0.296 0.000 1.019 45 Y CA -0.767 57.203 58.100 -0.216 0.000 1.032 45 Y CB 1.895 40.269 38.460 -0.143 0.000 1.284 45 Y HN -0.210 nan 8.280 nan 0.000 0.466 46 L N 1.498 122.663 121.223 -0.097 0.000 2.381 46 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 46 L C -0.306 176.519 176.870 -0.075 0.000 0.997 46 L CA -0.849 53.895 54.840 -0.160 0.000 0.818 46 L CB 2.371 44.205 42.059 -0.375 0.000 1.310 46 L HN 0.617 nan 8.230 nan 0.000 0.416 47 S N 1.381 117.095 115.700 0.024 0.000 2.617 47 S HA 0.765 5.234 4.470 -0.000 0.000 0.283 47 S C -0.686 173.984 174.600 0.117 0.000 1.189 47 S CA -0.595 57.655 58.200 0.083 0.000 1.036 47 S CB 1.493 64.793 63.200 0.166 0.000 1.014 47 S HN 0.411 nan 8.310 nan 0.000 0.522 48 V N 1.165 121.158 119.914 0.131 0.000 2.680 48 V HA 0.829 4.949 4.120 -0.000 0.000 0.309 48 V C -1.364 174.871 176.094 0.236 0.000 1.052 48 V CA -0.835 61.618 62.300 0.256 0.000 0.908 48 V CB 1.533 33.525 31.823 0.283 0.000 1.001 48 V HN 0.870 nan 8.190 nan 0.000 0.431 49 D N 3.417 123.967 120.400 0.249 0.000 2.756 49 D HA 0.524 5.164 4.640 -0.000 0.000 0.226 49 D C -2.417 173.974 176.300 0.152 0.000 1.186 49 D CA -1.163 52.925 54.000 0.146 0.000 0.845 49 D CB 2.885 43.743 40.800 0.097 0.000 1.610 49 D HN 0.258 nan 8.370 nan 0.000 0.465 50 P HA -0.187 nan 4.420 nan 0.000 0.218 50 P C 1.076 178.499 177.300 0.205 0.000 1.148 50 P CA 1.025 64.286 63.100 0.269 0.000 0.822 50 P CB -0.071 31.822 31.700 0.322 0.000 0.784 51 Y N -1.531 118.843 120.300 0.123 0.000 2.315 51 Y HA -0.123 4.426 4.550 -0.000 0.000 0.288 51 Y C 1.939 177.765 175.900 -0.122 0.000 1.154 51 Y CA 0.877 58.922 58.100 -0.092 0.000 1.229 51 Y CB -1.751 36.630 38.460 -0.132 0.000 0.980 51 Y HN -0.130 nan 8.280 nan 0.000 0.540 52 M N 0.269 119.426 119.600 -0.739 0.000 2.267 52 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 52 M C 2.282 178.350 176.300 -0.387 0.000 1.063 52 M CA 1.891 56.787 55.300 -0.673 0.000 1.090 52 M CB -0.289 32.059 32.600 -0.421 0.000 1.392 52 M HN 0.249 nan 8.290 nan 0.000 0.422 53 R N 1.014 121.550 120.500 0.059 0.000 2.117 53 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 53 R C 2.356 178.621 176.300 -0.058 0.000 1.143 53 R CA 2.293 58.507 56.100 0.190 0.000 0.968 53 R CB -1.270 29.209 30.300 0.299 0.000 0.863 53 R HN 0.682 nan 8.270 nan 0.000 0.444 54 C N -0.047 119.147 119.300 -0.176 0.000 2.448 54 C HA 0.186 4.646 4.460 -0.000 0.000 0.280 54 C C 1.988 176.829 174.990 -0.250 0.000 1.398 54 C CA 0.118 59.019 59.018 -0.194 0.000 1.774 54 C CB -0.752 26.851 27.740 -0.228 0.000 1.888 54 C HN 0.438 nan 8.230 nan 0.000 0.519 55 R N 0.482 120.714 120.500 -0.446 0.000 2.316 55 R HA 0.144 4.484 4.340 -0.000 0.000 0.202 55 R C 1.894 177.933 176.300 -0.436 0.000 1.029 55 R CA 0.983 56.693 56.100 -0.650 0.000 1.018 55 R CB -0.252 29.189 30.300 -1.433 0.000 0.888 55 R HN 0.620 nan 8.270 nan 0.000 0.471 56 M N 0.046 119.502 119.600 -0.240 0.000 2.541 56 M HA 0.045 4.525 4.480 -0.000 0.000 0.252 56 M C -0.055 176.234 176.300 -0.020 0.000 1.125 56 M CA 0.344 55.635 55.300 -0.016 0.000 1.091 56 M CB 0.130 32.757 32.600 0.045 0.000 1.420 56 M HN -0.050 nan 8.290 nan 0.000 0.486 57 N N 1.017 119.686 118.700 -0.050 0.000 2.515 57 N HA 0.077 4.817 4.740 -0.000 0.000 0.279 57 N C 0.501 175.992 175.510 -0.032 0.000 1.164 57 N CA -0.069 52.963 53.050 -0.029 0.000 0.982 57 N CB 0.904 39.372 38.487 -0.031 0.000 1.170 57 N HN 0.156 nan 8.380 nan 0.000 0.474 58 E N -0.128 120.062 120.200 -0.017 0.000 2.160 58 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 58 E C -0.393 176.194 176.600 -0.022 0.000 0.991 58 E CA 1.209 57.601 56.400 -0.014 0.000 0.810 58 E CB 0.121 29.817 29.700 -0.007 0.000 0.742 58 E HN 0.531 nan 8.360 nan 0.000 0.466 59 D N -0.647 119.737 120.400 -0.027 0.000 2.593 59 D HA 0.238 4.877 4.640 -0.000 0.000 0.251 59 D C -1.027 175.244 176.300 -0.047 0.000 1.140 59 D CA -0.149 53.832 54.000 -0.031 0.000 0.855 59 D CB 1.223 42.011 40.800 -0.019 0.000 1.267 59 D HN -0.124 nan 8.370 nan 0.000 0.532 66 T N 1.352 115.899 114.554 -0.012 0.000 2.913 66 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 66 T C -2.468 172.193 174.700 -0.064 0.000 1.029 66 T CA -1.115 60.975 62.100 -0.016 0.000 1.104 66 T CB 0.798 69.679 68.868 0.022 0.000 0.964 66 T HN 0.526 nan 8.240 nan 0.000 0.532 67 P HA 0.272 nan 4.420 nan 0.000 0.282 67 P C -0.336 176.974 177.300 0.017 0.000 1.259 67 P CA -0.863 62.169 63.100 -0.113 0.000 0.826 67 P CB 0.760 32.421 31.700 -0.066 0.000 1.064 68 W N 0.820 122.083 121.300 -0.062 0.000 2.137 68 W HA 0.157 4.818 4.660 0.000 0.000 0.344 68 W C 0.688 177.161 176.519 -0.077 0.000 1.286 68 W CA 0.360 57.654 57.345 -0.086 0.000 1.240 68 W CB -0.356 29.020 29.460 -0.140 0.000 1.141 68 W HN 0.311 nan 8.180 nan 0.000 0.579 69 Q N 1.973 121.868 119.800 0.157 0.000 2.282 69 Q HA 0.390 4.730 4.340 -0.000 0.000 0.260 69 Q C -0.032 175.978 176.000 0.016 0.000 0.964 69 Q CA -1.110 54.730 55.803 0.063 0.000 0.880 69 Q CB 1.821 30.584 28.738 0.042 0.000 1.286 69 Q HN 0.347 nan 8.270 nan 0.000 0.445 70 L N 1.343 122.567 121.223 0.002 0.000 2.543 70 L HA -0.118 4.222 4.340 -0.000 0.000 0.285 70 L C 0.960 177.816 176.870 -0.023 0.000 1.236 70 L CA 0.572 55.399 54.840 -0.022 0.000 0.871 70 L CB 0.004 42.052 42.059 -0.019 0.000 1.121 70 L HN 0.854 nan 8.230 nan 0.000 0.501 71 S N -0.406 115.273 115.700 -0.034 0.000 2.981 71 S HA -0.180 4.290 4.470 -0.000 0.000 0.274 71 S C 0.220 174.804 174.600 -0.027 0.000 1.297 71 S CA 1.093 59.278 58.200 -0.025 0.000 1.266 71 S CB -0.710 62.483 63.200 -0.013 0.000 1.542 71 S HN 0.742 nan 8.310 nan 0.000 0.674 72 Q N 0.410 120.187 119.800 -0.039 0.000 2.215 72 Q HA 0.610 4.950 4.340 -0.000 0.000 0.256 72 Q C 0.310 176.257 176.000 -0.089 0.000 0.972 72 Q CA -0.539 55.239 55.803 -0.042 0.000 0.889 72 Q CB 1.253 29.976 28.738 -0.024 0.000 1.281 72 Q HN 0.268 nan 8.270 nan 0.000 0.456 73 V N 1.885 121.752 119.914 -0.078 0.000 2.673 73 V HA 0.020 4.140 4.120 -0.000 0.000 0.303 73 V C -0.020 175.905 176.094 -0.283 0.000 1.046 73 V CA 0.087 62.318 62.300 -0.115 0.000 1.126 73 V CB 0.681 32.482 31.823 -0.038 0.000 0.934 73 V HN 0.530 nan 8.190 nan 0.000 0.487 74 V N 6.600 126.197 119.914 -0.529 0.000 3.083 74 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 74 V C -0.043 175.459 176.094 -0.987 0.000 1.077 74 V CA -0.154 61.409 62.300 -1.227 0.000 1.073 74 V CB 1.650 32.294 31.823 -1.966 0.000 1.081 74 V HN 1.142 nan 8.190 nan 0.000 0.474 75 D N 0.177 120.079 120.400 -0.830 0.000 2.599 75 D HA 0.754 5.394 4.640 -0.000 0.000 0.252 75 D C -0.278 176.142 176.300 0.200 0.000 1.232 75 D CA -0.019 53.875 54.000 -0.177 0.000 0.819 75 D CB 1.892 42.808 40.800 0.193 0.000 1.401 75 D HN 0.890 nan 8.370 nan 0.000 0.429 76 G N -1.421 107.680 108.800 0.503 0.000 2.364 76 G HA2 0.555 4.515 3.960 -0.000 0.000 0.286 76 G HA3 0.555 4.515 3.960 -0.000 0.000 0.286 76 G C -0.444 174.771 174.900 0.524 0.000 1.241 76 G CA -0.298 45.139 45.100 0.562 0.000 0.887 76 G HN 0.695 nan 8.290 nan 0.000 0.484 77 G N -0.935 108.144 108.800 0.465 0.000 2.432 77 G HA2 0.614 4.574 3.960 -0.000 0.000 0.239 77 G HA3 0.614 4.574 3.960 -0.000 0.000 0.239 77 G C 0.347 175.412 174.900 0.276 0.000 1.291 77 G CA 0.951 46.280 45.100 0.382 0.000 0.863 77 G HN 1.618 nan 8.290 nan 0.000 0.560 78 G N 0.014 108.923 108.800 0.182 0.000 2.677 78 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 78 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 78 G C -1.469 173.171 174.900 -0.433 0.000 1.435 78 G CA -0.713 44.245 45.100 -0.236 0.000 0.826 78 G HN 0.548 nan 8.290 nan 0.000 0.491 79 I N 0.437 120.576 120.570 -0.718 0.000 2.582 79 I HA 0.777 4.947 4.170 -0.000 0.000 0.292 79 I C 0.500 176.251 176.117 -0.610 0.000 1.066 79 I CA -0.415 60.625 61.300 -0.434 0.000 1.053 79 I CB 1.380 39.373 38.000 -0.011 0.000 1.241 79 I HN 0.896 nan 8.210 nan 0.000 0.421 80 G N 5.100 113.782 108.800 -0.197 0.000 2.782 80 G HA2 0.744 4.703 3.960 -0.000 0.000 0.304 80 G HA3 0.744 4.703 3.960 -0.000 0.000 0.304 80 G C -1.901 173.194 174.900 0.325 0.000 1.315 80 G CA -0.489 44.687 45.100 0.127 0.000 0.791 80 G HN 0.499 nan 8.290 nan 0.000 0.519 81 I N 0.041 120.758 120.570 0.244 0.000 2.533 81 I HA 0.518 4.687 4.170 -0.000 0.000 0.290 81 I C -0.672 175.466 176.117 0.035 0.000 1.056 81 I CA -1.242 60.084 61.300 0.043 0.000 1.057 81 I CB 1.756 39.706 38.000 -0.083 0.000 1.240 81 I HN 0.396 nan 8.210 nan 0.000 0.423 82 I N 7.331 127.880 120.570 -0.035 0.000 2.533 82 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 82 I C 0.908 177.001 176.117 -0.039 0.000 1.109 82 I CA 0.461 61.747 61.300 -0.025 0.000 1.412 82 I CB 0.732 38.706 38.000 -0.043 0.000 1.396 82 I HN 0.714 nan 8.210 nan 0.000 0.543 83 E N 4.721 124.914 120.200 -0.013 0.000 2.251 83 E HA 0.127 4.476 4.350 -0.000 0.000 0.194 83 E C -0.225 176.367 176.600 -0.014 0.000 0.964 83 E CA 0.463 56.855 56.400 -0.013 0.000 0.868 83 E CB 0.575 30.277 29.700 0.004 0.000 0.828 83 E HN 0.625 nan 8.360 nan 0.000 0.481 84 E N 0.429 120.623 120.200 -0.011 0.000 2.321 84 E HA 0.316 4.666 4.350 -0.000 0.000 0.281 84 E C -1.483 175.114 176.600 -0.006 0.000 0.910 84 E CA -0.282 56.113 56.400 -0.008 0.000 0.770 84 E CB 2.417 32.115 29.700 -0.004 0.000 1.225 84 E HN -0.139 nan 8.360 nan 0.000 0.417 85 S N 1.545 117.246 115.700 0.001 0.000 2.566 85 S HA 0.498 4.967 4.470 -0.000 0.000 0.298 85 S C -0.326 174.288 174.600 0.023 0.000 1.083 85 S CA -0.528 57.682 58.200 0.016 0.000 0.978 85 S CB 1.002 64.214 63.200 0.021 0.000 1.073 85 S HN 0.512 nan 8.310 nan 0.000 0.491 86 K N 1.583 122.009 120.400 0.043 0.000 2.665 86 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 86 K C -0.903 175.723 176.600 0.044 0.000 1.135 86 K CA -0.306 55.997 56.287 0.027 0.000 1.089 86 K CB 0.442 32.948 32.500 0.011 0.000 0.817 86 K HN 0.636 nan 8.250 nan 0.000 0.506 87 H N 0.470 119.527 119.070 -0.021 0.000 2.529 87 H HA 0.209 4.764 4.556 -0.000 0.000 0.348 87 H C 0.590 175.908 175.328 -0.015 0.000 1.079 87 H CA -0.002 56.035 56.048 -0.019 0.000 1.198 87 H CB 1.559 31.307 29.762 -0.023 0.000 1.521 87 H HN -0.053 nan 8.280 nan 0.000 0.514 88 T N 3.138 117.691 114.554 -0.002 0.000 2.399 88 T HA -0.268 4.082 4.350 -0.000 0.000 0.242 88 T C 0.751 175.549 174.700 0.162 0.000 1.348 88 T CA 1.735 63.875 62.100 0.068 0.000 1.200 88 T CB -0.436 68.429 68.868 -0.005 0.000 0.862 88 T HN 0.586 nan 8.240 nan 0.000 0.404 89 N N 1.825 120.662 118.700 0.228 0.000 3.193 89 N HA 0.402 5.142 4.740 -0.000 0.000 0.312 89 N C -1.171 174.379 175.510 0.067 0.000 1.261 89 N CA 0.157 53.279 53.050 0.119 0.000 1.208 89 N CB -0.414 38.126 38.487 0.087 0.000 1.471 89 N HN 0.342 nan 8.380 nan 0.000 0.548 90 L N -0.030 121.233 121.223 0.067 0.000 2.614 90 L HA 0.367 4.707 4.340 -0.000 0.000 0.264 90 L C -0.825 176.053 176.870 0.014 0.000 0.940 90 L CA -0.510 54.335 54.840 0.009 0.000 0.903 90 L CB 2.190 44.225 42.059 -0.040 0.000 1.306 90 L HN 0.069 nan 8.230 nan 0.000 0.410 91 T N 1.298 115.846 114.554 -0.009 0.000 2.900 91 T HA 0.267 4.617 4.350 -0.000 0.000 0.295 91 T C -0.505 174.171 174.700 -0.041 0.000 1.044 91 T CA -0.729 61.361 62.100 -0.016 0.000 0.995 91 T CB 2.595 71.455 68.868 -0.013 0.000 1.072 91 T HN 0.417 nan 8.240 nan 0.000 0.473 92 K N 0.953 121.331 120.400 -0.037 0.000 2.504 92 K HA 0.178 4.498 4.320 -0.000 0.000 0.278 92 K C 1.261 177.809 176.600 -0.087 0.000 1.025 92 K CA 1.567 57.822 56.287 -0.053 0.000 1.093 92 K CB -0.409 32.069 32.500 -0.036 0.000 0.873 92 K HN 0.952 nan 8.250 nan 0.000 0.483 93 G N 3.131 111.846 108.800 -0.141 0.000 2.213 93 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 93 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 93 G C -0.367 174.300 174.900 -0.389 0.000 0.991 93 G CA 0.122 45.077 45.100 -0.242 0.000 0.629 93 G HN 0.719 nan 8.290 nan 0.000 0.517 94 D N 0.341 120.592 120.400 -0.248 0.000 2.414 94 D HA 0.501 5.141 4.640 -0.000 0.000 0.242 94 D C 0.184 176.320 176.300 -0.274 0.000 1.129 94 D CA 0.182 54.063 54.000 -0.198 0.000 0.885 94 D CB 0.254 41.012 40.800 -0.071 0.000 1.198 94 D HN 0.051 nan 8.370 nan 0.000 0.437 95 F N 1.460 121.434 119.950 0.041 0.000 2.411 95 F HA 0.328 4.855 4.527 -0.000 0.000 0.350 95 F C 0.604 176.420 175.800 0.027 0.000 1.114 95 F CA -0.680 57.350 58.000 0.050 0.000 1.135 95 F CB 0.830 39.863 39.000 0.055 0.000 1.120 95 F HN 0.000 nan 8.300 nan 0.000 0.495 96 V N -0.048 120.015 119.914 0.249 0.000 3.141 96 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 96 V C -0.592 175.656 176.094 0.257 0.000 1.157 96 V CA -0.641 61.772 62.300 0.187 0.000 1.041 96 V CB 1.719 33.645 31.823 0.170 0.000 1.071 96 V HN 0.681 nan 8.190 nan 0.000 0.441 97 T N 0.272 114.943 114.554 0.196 0.000 2.883 97 T HA 0.757 5.107 4.350 -0.000 0.000 0.301 97 T C -1.098 173.716 174.700 0.189 0.000 1.158 97 T CA 0.219 62.448 62.100 0.215 0.000 1.007 97 T CB 1.804 70.668 68.868 -0.008 0.000 1.186 97 T HN 1.703 nan 8.240 nan 0.000 0.499 98 S N 1.301 117.160 115.700 0.265 0.000 2.537 98 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 98 S C -0.320 174.327 174.600 0.077 0.000 1.142 98 S CA -0.591 57.652 58.200 0.072 0.000 0.870 98 S CB 0.702 64.025 63.200 0.205 0.000 1.112 98 S HN 0.518 nan 8.310 nan 0.000 0.466 99 F N 1.822 121.854 119.950 0.136 0.000 2.604 99 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 99 F C 0.503 176.197 175.800 -0.177 0.000 1.131 99 F CA 0.311 58.267 58.000 -0.075 0.000 1.457 99 F CB -0.322 38.487 39.000 -0.318 0.000 1.095 99 F HN 0.549 nan 8.300 nan 0.000 0.574 100 Y N -1.521 118.985 120.300 0.344 0.000 2.631 100 Y HA 0.164 4.714 4.550 -0.000 0.000 0.361 100 Y C 0.178 176.243 175.900 0.274 0.000 0.941 100 Y CA -1.313 56.962 58.100 0.292 0.000 1.327 100 Y CB -0.276 38.293 38.460 0.181 0.000 1.299 100 Y HN -0.001 nan 8.280 nan 0.000 0.578 101 W N 4.394 125.869 121.300 0.291 0.000 2.311 101 W HA 0.284 4.944 4.660 -0.000 0.000 0.310 101 W C -2.818 173.871 176.519 0.283 0.000 1.274 101 W CA -2.604 54.890 57.345 0.249 0.000 1.215 101 W CB 1.388 30.983 29.460 0.225 0.000 1.227 101 W HN 0.192 nan 8.180 nan 0.000 0.523 102 P HA -0.073 nan 4.420 nan 0.000 0.271 102 P C -0.552 177.086 177.300 0.564 0.000 1.216 102 P CA 0.340 63.628 63.100 0.313 0.000 0.776 102 P CB 0.302 32.078 31.700 0.127 0.000 0.881 103 W N 4.187 125.557 121.300 0.117 0.000 2.110 103 W HA 0.327 4.987 4.660 -0.000 0.000 0.450 103 W C 0.493 177.044 176.519 0.053 0.000 0.893 103 W CA 0.388 57.771 57.345 0.064 0.000 1.688 103 W CB -1.013 28.415 29.460 -0.054 0.000 1.779 103 W HN 0.352 nan 8.180 nan 0.000 0.300 104 Q N 0.155 120.136 119.800 0.302 0.000 2.353 104 Q HA 0.164 4.504 4.340 -0.000 0.000 0.275 104 Q C 1.143 177.247 176.000 0.173 0.000 1.029 104 Q CA -0.143 55.771 55.803 0.186 0.000 0.848 104 Q CB 1.718 30.551 28.738 0.158 0.000 1.390 104 Q HN 0.200 nan 8.270 nan 0.000 0.401 105 T N 0.192 114.806 114.554 0.100 0.000 2.746 105 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 105 T C 0.146 174.917 174.700 0.118 0.000 1.039 105 T CA 1.031 63.178 62.100 0.079 0.000 1.142 105 T CB 0.005 68.890 68.868 0.029 0.000 0.866 105 T HN 0.449 nan 8.240 nan 0.000 0.444 106 K N 0.766 121.233 120.400 0.112 0.000 2.464 106 K HA 0.662 4.981 4.320 -0.000 0.000 0.253 106 K C -1.335 175.317 176.600 0.086 0.000 0.933 106 K CA -0.963 55.391 56.287 0.110 0.000 0.801 106 K CB 3.253 35.794 32.500 0.068 0.000 1.271 106 K HN 0.197 nan 8.250 nan 0.000 0.430 107 V N -0.756 119.191 119.914 0.056 0.000 3.188 107 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 107 V C -1.228 174.829 176.094 -0.062 0.000 1.232 107 V CA -1.049 61.245 62.300 -0.011 0.000 1.043 107 V CB 1.795 33.581 31.823 -0.063 0.000 1.068 107 V HN 0.711 nan 8.190 nan 0.000 0.439 108 I N 3.149 123.680 120.570 -0.065 0.000 2.339 108 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 108 I C -0.851 175.202 176.117 -0.107 0.000 0.994 108 I CA -0.379 60.879 61.300 -0.070 0.000 1.191 108 I CB 1.465 39.444 38.000 -0.035 0.000 1.343 108 I HN 0.453 nan 8.210 nan 0.000 0.458 109 L N 5.632 126.774 121.223 -0.135 0.000 2.333 109 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 109 L C -0.416 176.393 176.870 -0.101 0.000 1.014 109 L CA -0.600 54.147 54.840 -0.156 0.000 0.820 109 L CB 1.776 43.672 42.059 -0.272 0.000 1.352 109 L HN 0.393 nan 8.230 nan 0.000 0.421 110 D N 1.090 121.441 120.400 -0.082 0.000 2.317 110 D HA 0.190 4.830 4.640 -0.000 0.000 0.252 110 D C 0.948 177.214 176.300 -0.058 0.000 1.174 110 D CA 0.277 54.259 54.000 -0.031 0.000 0.866 110 D CB 1.914 42.705 40.800 -0.015 0.000 1.127 110 D HN 0.795 nan 8.370 nan 0.000 0.467 111 G N 3.327 112.104 108.800 -0.038 0.000 2.499 111 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 111 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 111 G C 1.250 175.931 174.900 -0.365 0.000 1.109 111 G CA 0.358 45.283 45.100 -0.291 0.000 0.749 111 G HN 0.528 nan 8.290 nan 0.000 0.568 112 N N 0.774 119.421 118.700 -0.089 0.000 2.381 112 N HA -0.107 4.632 4.740 -0.000 0.000 0.182 112 N C 2.270 177.752 175.510 -0.046 0.000 1.025 112 N CA 1.388 54.429 53.050 -0.014 0.000 0.888 112 N CB -0.066 38.470 38.487 0.082 0.000 0.965 112 N HN 0.515 nan 8.380 nan 0.000 0.438 113 S N 0.016 115.678 115.700 -0.063 0.000 2.558 113 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 113 S C 0.863 175.427 174.600 -0.060 0.000 0.975 113 S CA -0.167 58.010 58.200 -0.038 0.000 0.912 113 S CB 0.029 63.206 63.200 -0.039 0.000 0.776 113 S HN 0.082 nan 8.310 nan 0.000 0.526 114 L N 1.128 122.286 121.223 -0.109 0.000 2.375 114 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 114 L C -0.025 176.787 176.870 -0.096 0.000 1.058 114 L CA -0.558 54.221 54.840 -0.102 0.000 0.803 114 L CB 1.367 43.351 42.059 -0.125 0.000 1.212 114 L HN 0.178 nan 8.230 nan 0.000 0.451 115 E N 1.299 121.458 120.200 -0.068 0.000 2.263 115 E HA 0.264 4.614 4.350 -0.000 0.000 0.268 115 E C -1.292 175.277 176.600 -0.051 0.000 0.884 115 E CA -0.727 55.633 56.400 -0.067 0.000 0.766 115 E CB 1.591 31.238 29.700 -0.088 0.000 1.196 115 E HN 0.337 nan 8.360 nan 0.000 0.416 116 K N 1.802 122.178 120.400 -0.041 0.000 2.382 116 K HA 0.240 4.560 4.320 -0.000 0.000 0.275 116 K C -0.334 176.225 176.600 -0.068 0.000 1.009 116 K CA -0.202 56.072 56.287 -0.022 0.000 0.970 116 K CB 0.868 33.367 32.500 -0.001 0.000 0.934 116 K HN 0.356 nan 8.250 nan 0.000 0.479 117 V N -0.723 119.138 119.914 -0.089 0.000 2.823 117 V HA 0.375 4.495 4.120 -0.000 0.000 0.312 117 V C -0.888 175.185 176.094 -0.035 0.000 1.072 117 V CA -1.032 61.105 62.300 -0.271 0.000 0.937 117 V CB 1.953 33.280 31.823 -0.826 0.000 1.013 117 V HN 0.652 nan 8.190 nan 0.000 0.430 118 D N 4.086 124.525 120.400 0.064 0.000 2.443 118 D HA 0.520 5.160 4.640 -0.000 0.000 0.221 118 D C -1.662 174.837 176.300 0.333 0.000 1.097 118 D CA -2.175 51.947 54.000 0.203 0.000 0.865 118 D CB 1.960 42.861 40.800 0.169 0.000 1.034 118 D HN 0.365 nan 8.370 nan 0.000 0.511 119 P HA -0.234 nan 4.420 nan 0.000 0.217 119 P C 1.214 178.573 177.300 0.099 0.000 1.148 119 P CA 1.124 64.304 63.100 0.133 0.000 0.834 119 P CB 0.208 31.893 31.700 -0.025 0.000 0.783 120 Q N -0.140 119.734 119.800 0.123 0.000 2.135 120 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 120 Q C 1.943 178.014 176.000 0.118 0.000 0.981 120 Q CA 1.353 57.216 55.803 0.100 0.000 0.856 120 Q CB -0.765 28.030 28.738 0.094 0.000 0.902 120 Q HN 0.213 nan 8.270 nan 0.000 0.425 121 L N 0.220 121.540 121.223 0.161 0.000 2.187 121 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 121 L C 1.881 178.802 176.870 0.085 0.000 1.100 121 L CA 1.049 55.980 54.840 0.152 0.000 0.765 121 L CB -0.240 41.969 42.059 0.250 0.000 0.904 121 L HN 0.326 nan 8.230 nan 0.000 0.437 122 V N -6.142 113.747 119.914 -0.042 0.000 3.276 122 V HA 0.263 4.383 4.120 -0.000 0.000 0.319 122 V C 0.055 176.252 176.094 0.172 0.000 1.427 122 V CA -0.411 61.841 62.300 -0.079 0.000 1.102 122 V CB 0.171 31.640 31.823 -0.591 0.000 1.020 122 V HN 0.270 nan 8.190 nan 0.000 0.456 123 D N 1.462 121.971 120.400 0.182 0.000 2.723 123 D HA -0.157 4.482 4.640 -0.000 0.000 0.236 123 D C 1.504 177.769 176.300 -0.057 0.000 1.138 123 D CA 1.790 55.882 54.000 0.153 0.000 0.676 123 D CB -1.467 39.547 40.800 0.357 0.000 1.069 123 D HN 1.310 nan 8.370 nan 0.000 0.430 124 G N -0.536 108.180 108.800 -0.141 0.000 2.184 124 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 124 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 124 G C 0.188 174.809 174.900 -0.465 0.000 0.975 124 G CA 0.547 45.476 45.100 -0.284 0.000 0.642 124 G HN 0.621 nan 8.290 nan 0.000 0.536 125 H N 0.725 119.537 119.070 -0.431 0.000 2.982 125 H HA 0.504 5.060 4.556 -0.000 0.000 0.261 125 H C 1.922 176.797 175.328 -0.755 0.000 1.603 125 H CA -0.250 55.349 56.048 -0.748 0.000 1.398 125 H CB 0.197 29.077 29.762 -1.470 0.000 1.693 125 H HN 0.251 nan 8.280 nan 0.000 0.535 126 L N 0.866 121.828 121.223 -0.435 0.000 2.131 126 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 126 L C 2.288 178.963 176.870 -0.326 0.000 1.092 126 L CA 1.376 56.063 54.840 -0.256 0.000 0.759 126 L CB -0.406 41.588 42.059 -0.108 0.000 0.903 126 L HN 0.591 nan 8.230 nan 0.000 0.435 127 S N -1.170 114.090 115.700 -0.733 0.000 2.442 127 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 127 S C 1.865 176.354 174.600 -0.186 0.000 1.007 127 S CA 0.674 58.459 58.200 -0.692 0.000 0.965 127 S CB -0.574 62.023 63.200 -1.005 0.000 0.773 127 S HN 0.345 nan 8.310 nan 0.000 0.504 128 Y N 0.847 120.918 120.300 -0.381 0.000 2.403 128 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 128 Y C 1.646 177.391 175.900 -0.259 0.000 1.143 128 Y CA -0.731 57.140 58.100 -0.381 0.000 1.257 128 Y CB -1.238 36.888 38.460 -0.557 0.000 0.984 128 Y HN 0.277 nan 8.280 nan 0.000 0.550 129 F N -0.693 119.264 119.950 0.011 0.000 2.546 129 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 129 F C 1.720 177.533 175.800 0.022 0.000 1.120 129 F CA 0.801 58.807 58.000 0.010 0.000 1.456 129 F CB -0.584 38.414 39.000 -0.003 0.000 1.088 129 F HN -0.001 nan 8.300 nan 0.000 0.572 130 L N -1.975 119.348 121.223 0.166 0.000 2.640 130 L HA 0.314 4.654 4.340 -0.000 0.000 0.230 130 L C 1.647 178.569 176.870 0.086 0.000 1.123 130 L CA 0.318 55.234 54.840 0.126 0.000 0.900 130 L CB -0.256 41.855 42.059 0.085 0.000 1.146 130 L HN 0.153 nan 8.230 nan 0.000 0.484 131 G N -0.933 107.894 108.800 0.045 0.000 3.088 131 G HA2 0.318 4.278 3.960 -0.000 0.000 0.197 131 G HA3 0.318 4.278 3.960 -0.000 0.000 0.197 131 G C 1.059 175.936 174.900 -0.038 0.000 1.611 131 G CA 0.518 45.613 45.100 -0.009 0.000 0.771 131 G HN -0.019 nan 8.290 nan 0.000 0.789 132 A N -0.261 122.480 122.820 -0.132 0.000 1.972 132 A HA 0.154 4.473 4.320 -0.000 0.000 0.219 132 A C 1.314 178.852 177.584 -0.075 0.000 1.169 132 A CA 1.147 53.103 52.037 -0.134 0.000 0.635 132 A CB -0.302 18.541 19.000 -0.261 0.000 0.810 132 A HN 0.272 nan 8.150 nan 0.000 0.446 133 I N -0.373 120.144 120.570 -0.088 0.000 3.376 133 I HA 0.381 4.551 4.170 -0.000 0.000 0.347 133 I C 0.751 176.945 176.117 0.128 0.000 1.453 133 I CA 0.293 61.587 61.300 -0.009 0.000 1.044 133 I CB -1.010 36.913 38.000 -0.128 0.000 1.668 133 I HN 0.223 nan 8.210 nan 0.000 0.490 134 G N 0.186 109.043 108.800 0.095 0.000 2.753 134 G HA2 0.278 4.237 3.960 -0.000 0.000 0.303 134 G HA3 0.278 4.237 3.960 -0.000 0.000 0.303 134 G C 0.560 175.482 174.900 0.036 0.000 1.242 134 G CA -0.283 44.894 45.100 0.128 0.000 0.810 134 G HN -0.061 nan 8.290 nan 0.000 0.515 135 M N 0.522 120.146 119.600 0.041 0.000 2.073 135 M HA -0.045 4.434 4.480 -0.000 0.000 0.258 135 M C -0.549 175.749 176.300 -0.003 0.000 1.070 135 M CA 2.290 57.567 55.300 -0.039 0.000 1.103 135 M CB -1.519 31.076 32.600 -0.009 0.000 1.321 135 M HN 0.220 nan 8.290 nan 0.000 0.405 136 P HA -0.059 nan 4.420 nan 0.000 0.216 136 P C 1.470 178.800 177.300 0.050 0.000 1.153 136 P CA 2.067 65.205 63.100 0.064 0.000 0.848 136 P CB -0.611 31.124 31.700 0.058 0.000 0.787 137 G N -0.160 108.655 108.800 0.025 0.000 2.418 137 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 137 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 137 G C 1.558 176.492 174.900 0.056 0.000 1.158 137 G CA 0.428 45.547 45.100 0.031 0.000 0.771 137 G HN 0.209 nan 8.290 nan 0.000 0.545 138 L N 0.524 121.757 121.223 0.017 0.000 2.042 138 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 138 L C 3.220 180.146 176.870 0.093 0.000 1.076 138 L CA 1.707 56.543 54.840 -0.007 0.000 0.749 138 L CB -0.737 41.188 42.059 -0.224 0.000 0.893 138 L HN 0.220 nan 8.230 nan 0.000 0.432 139 T N -1.151 113.478 114.554 0.125 0.000 2.720 139 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 139 T C 2.108 177.021 174.700 0.354 0.000 1.037 139 T CA 1.698 63.987 62.100 0.316 0.000 1.144 139 T CB -0.117 68.926 68.868 0.292 0.000 0.864 139 T HN 0.281 nan 8.240 nan 0.000 0.444 140 S N 1.140 116.974 115.700 0.224 0.000 2.355 140 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 140 S C 1.926 176.585 174.600 0.098 0.000 1.031 140 S CA 0.623 58.903 58.200 0.133 0.000 0.993 140 S CB -0.462 62.647 63.200 -0.150 0.000 0.859 140 S HN 0.265 nan 8.310 nan 0.000 0.453 141 L N 2.047 123.333 121.223 0.105 0.000 1.994 141 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 141 L C 1.921 178.834 176.870 0.071 0.000 1.071 141 L CA 1.680 56.599 54.840 0.132 0.000 0.745 141 L CB -0.723 41.451 42.059 0.192 0.000 0.892 141 L HN 0.279 nan 8.230 nan 0.000 0.431 142 I N -0.473 120.143 120.570 0.078 0.000 2.252 142 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 142 I C 2.491 178.456 176.117 -0.252 0.000 1.102 142 I CA 1.175 62.476 61.300 0.002 0.000 1.385 142 I CB -1.100 36.983 38.000 0.137 0.000 1.064 142 I HN 0.420 nan 8.210 nan 0.000 0.414 143 G N 1.253 109.796 108.800 -0.428 0.000 2.440 143 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 143 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 143 G C 1.697 176.304 174.900 -0.489 0.000 1.154 143 G CA 0.816 45.247 45.100 -1.114 0.000 0.767 143 G HN 0.325 nan 8.290 nan 0.000 0.552 144 I N 0.072 120.552 120.570 -0.149 0.000 2.353 144 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 144 I C 2.993 179.029 176.117 -0.135 0.000 1.119 144 I CA 0.779 62.031 61.300 -0.079 0.000 1.417 144 I CB -0.080 37.921 38.000 0.001 0.000 1.078 144 I HN 0.113 nan 8.210 nan 0.000 0.421 145 Q N 0.490 120.219 119.800 -0.118 0.000 2.079 145 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 145 Q C 1.992 177.879 176.000 -0.189 0.000 0.974 145 Q CA 1.271 57.008 55.803 -0.110 0.000 0.840 145 Q CB -0.159 28.551 28.738 -0.047 0.000 0.898 145 Q HN 0.514 nan 8.270 nan 0.000 0.430 146 E N -0.033 120.023 120.200 -0.240 0.000 2.250 146 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 146 E C 1.220 177.689 176.600 -0.218 0.000 0.986 146 E CA 0.564 56.834 56.400 -0.217 0.000 0.849 146 E CB 0.378 29.929 29.700 -0.247 0.000 0.797 146 E HN 0.164 nan 8.360 nan 0.000 0.482 147 K N -0.709 119.532 120.400 -0.266 0.000 2.477 147 K HA 0.218 4.538 4.320 -0.000 0.000 0.208 147 K C 1.590 178.144 176.600 -0.077 0.000 1.117 147 K CA 0.441 56.657 56.287 -0.119 0.000 1.039 147 K CB 1.238 33.662 32.500 -0.127 0.000 0.937 147 K HN 0.064 nan 8.250 nan 0.000 0.570 148 G N 0.624 109.308 108.800 -0.194 0.000 2.494 148 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 148 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 148 G C 0.318 175.141 174.900 -0.128 0.000 1.140 148 G CA 0.096 45.135 45.100 -0.103 0.000 0.801 148 G HN 0.459 nan 8.290 nan 0.000 0.536 149 H N -0.371 118.543 119.070 -0.261 0.000 2.713 149 H HA -0.134 4.422 4.556 -0.000 0.000 0.311 149 H C 0.397 175.647 175.328 -0.129 0.000 1.175 149 H CA 0.941 56.831 56.048 -0.263 0.000 1.143 149 H CB -1.911 27.509 29.762 -0.569 0.000 1.434 149 H HN 0.367 nan 8.280 nan 0.000 0.418 150 I N 0.354 120.889 120.570 -0.058 0.000 3.514 150 I HA 0.427 4.597 4.170 -0.000 0.000 0.300 150 I C 1.033 177.146 176.117 -0.007 0.000 1.194 150 I CA -0.162 61.132 61.300 -0.011 0.000 0.968 150 I CB 1.653 39.646 38.000 -0.013 0.000 1.418 150 I HN 0.284 nan 8.210 nan 0.000 0.614 151 T N -0.721 113.839 114.554 0.011 0.000 3.012 151 T HA 0.634 4.984 4.350 -0.000 0.000 0.330 151 T C -0.732 173.984 174.700 0.026 0.000 1.321 151 T CA -0.971 61.139 62.100 0.017 0.000 1.067 151 T CB 1.164 70.044 68.868 0.021 0.000 1.235 151 T HN 0.782 nan 8.240 nan 0.000 0.479 152 A N 1.173 124.012 122.820 0.032 0.000 2.561 152 A HA 0.516 4.836 4.320 -0.000 0.000 0.251 152 A C 1.586 179.187 177.584 0.029 0.000 1.062 152 A CA 0.639 52.699 52.037 0.037 0.000 0.761 152 A CB -1.395 17.629 19.000 0.040 0.000 0.986 152 A HN 2.654 nan 8.150 nan 0.000 0.510 153 G N 2.177 110.993 108.800 0.028 0.000 2.324 153 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.292 153 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.292 153 G C 0.662 175.575 174.900 0.021 0.000 1.079 153 G CA 0.783 45.896 45.100 0.022 0.000 1.026 153 G HN 2.037 nan 8.290 nan 0.000 0.506 154 S N -0.605 115.108 115.700 0.023 0.000 2.497 154 S HA 0.124 4.594 4.470 -0.000 0.000 0.218 154 S C 1.227 175.840 174.600 0.021 0.000 1.023 154 S CA 0.732 58.946 58.200 0.023 0.000 0.913 154 S CB 0.035 63.250 63.200 0.026 0.000 0.800 154 S HN 1.041 nan 8.310 nan 0.000 0.505 155 N N 1.139 119.851 118.700 0.021 0.000 2.776 155 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 155 N C -0.780 174.741 175.510 0.019 0.000 1.111 155 N CA 0.773 53.834 53.050 0.019 0.000 0.711 155 N CB -1.314 37.182 38.487 0.015 0.000 1.065 155 N HN 0.606 nan 8.380 nan 0.000 0.556 156 K N 0.660 121.072 120.400 0.020 0.000 2.154 156 K HA 0.308 4.627 4.320 -0.000 0.000 0.264 156 K C 0.332 176.936 176.600 0.007 0.000 1.008 156 K CA 0.173 56.471 56.287 0.018 0.000 0.937 156 K CB 0.744 33.257 32.500 0.023 0.000 1.002 156 K HN -0.066 nan 8.250 nan 0.000 0.469 157 T N 2.902 117.459 114.554 0.006 0.000 2.771 157 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 157 T C -0.494 174.203 174.700 -0.006 0.000 0.982 157 T CA -0.518 61.577 62.100 -0.007 0.000 0.978 157 T CB 0.580 69.448 68.868 -0.000 0.000 0.930 157 T HN 0.454 nan 8.240 nan 0.000 0.447 158 M N 4.268 123.846 119.600 -0.038 0.000 2.383 158 M HA 0.662 5.142 4.480 -0.000 0.000 0.325 158 M C -1.689 174.615 176.300 0.006 0.000 1.092 158 M CA -0.718 54.575 55.300 -0.012 0.000 0.961 158 M CB 1.226 33.782 32.600 -0.072 0.000 1.672 158 M HN 0.308 nan 8.290 nan 0.000 0.438 159 V N 4.943 124.914 119.914 0.095 0.000 2.513 159 V HA 0.582 4.702 4.120 -0.000 0.000 0.299 159 V C -0.746 175.527 176.094 0.299 0.000 1.035 159 V CA -0.656 61.721 62.300 0.128 0.000 0.889 159 V CB 2.023 33.853 31.823 0.011 0.000 0.988 159 V HN 0.719 nan 8.190 nan 0.000 0.440 160 V N 4.034 124.117 119.914 0.283 0.000 2.444 160 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 160 V C 0.198 176.482 176.094 0.316 0.000 1.022 160 V CA -0.464 62.033 62.300 0.328 0.000 0.850 160 V CB 1.906 33.881 31.823 0.253 0.000 0.992 160 V HN 1.001 nan 8.190 nan 0.000 0.426 161 S N 2.681 118.601 115.700 0.367 0.000 2.693 161 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 161 S C 1.112 175.800 174.600 0.146 0.000 1.192 161 S CA 0.063 58.408 58.200 0.243 0.000 0.994 161 S CB 1.392 64.760 63.200 0.280 0.000 1.012 161 S HN 2.183 nan 8.310 nan 0.000 0.550 162 G N -0.039 108.810 108.800 0.082 0.000 2.321 162 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.287 162 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.287 162 G C 0.918 175.839 174.900 0.035 0.000 1.018 162 G CA 0.452 45.584 45.100 0.054 0.000 0.855 162 G HN 1.507 nan 8.290 nan 0.000 0.507 163 A N -0.630 122.200 122.820 0.017 0.000 1.978 163 A HA 0.291 4.611 4.320 -0.000 0.000 0.220 163 A C 2.502 179.981 177.584 -0.176 0.000 1.170 163 A CA 2.124 54.121 52.037 -0.066 0.000 0.636 163 A CB -0.248 18.659 19.000 -0.156 0.000 0.810 163 A HN 1.852 nan 8.150 nan 0.000 0.448 164 A N -0.881 121.850 122.820 -0.149 0.000 2.423 164 A HA 0.540 4.860 4.320 -0.000 0.000 0.246 164 A C 1.149 178.680 177.584 -0.088 0.000 1.278 164 A CA 0.569 52.513 52.037 -0.155 0.000 0.903 164 A CB -0.623 18.286 19.000 -0.151 0.000 0.997 164 A HN 0.650 nan 8.150 nan 0.000 0.510 165 G N -2.100 106.667 108.800 -0.054 0.000 2.531 165 G HA2 0.467 4.427 3.960 -0.000 0.000 0.281 165 G HA3 0.467 4.427 3.960 -0.000 0.000 0.281 165 G C 1.172 176.052 174.900 -0.033 0.000 1.382 165 G CA 0.139 45.221 45.100 -0.031 0.000 1.045 165 G HN 0.440 nan 8.290 nan 0.000 0.533 166 A N -1.090 121.722 122.820 -0.013 0.000 1.841 166 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 166 A C 2.548 180.120 177.584 -0.019 0.000 1.199 166 A CA 2.365 54.392 52.037 -0.016 0.000 0.621 166 A CB -1.179 17.831 19.000 0.016 0.000 0.835 166 A HN 0.617 nan 8.150 nan 0.000 0.445 167 C N -1.129 118.182 119.300 0.020 0.000 2.453 167 C HA 0.090 4.550 4.460 -0.000 0.000 0.277 167 C C 3.040 177.950 174.990 -0.133 0.000 1.262 167 C CA 0.439 59.459 59.018 0.003 0.000 1.718 167 C CB -1.729 26.107 27.740 0.160 0.000 2.031 167 C HN 0.728 nan 8.230 nan 0.000 0.480 168 G N 1.090 109.848 108.800 -0.070 0.000 2.418 168 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 168 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 168 G C 1.788 176.652 174.900 -0.060 0.000 1.158 168 G CA 1.524 46.564 45.100 -0.100 0.000 0.771 168 G HN 0.654 nan 8.290 nan 0.000 0.545 169 S N -0.045 115.626 115.700 -0.050 0.000 2.423 169 S HA -0.034 4.435 4.470 -0.000 0.000 0.231 169 S C 2.206 176.796 174.600 -0.016 0.000 1.014 169 S CA 1.366 59.565 58.200 -0.002 0.000 0.965 169 S CB -0.187 62.976 63.200 -0.061 0.000 0.785 169 S HN 0.104 nan 8.310 nan 0.000 0.495 170 V N 2.011 121.856 119.914 -0.114 0.000 2.446 170 V HA 0.101 4.220 4.120 -0.000 0.000 0.244 170 V C 3.109 179.027 176.094 -0.294 0.000 1.039 170 V CA 1.178 63.379 62.300 -0.165 0.000 1.045 170 V CB -1.272 30.482 31.823 -0.114 0.000 0.681 170 V HN 0.626 nan 8.190 nan 0.000 0.459 171 A N 0.830 123.403 122.820 -0.411 0.000 1.892 171 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 171 A C 2.395 179.660 177.584 -0.533 0.000 1.188 171 A CA 2.215 53.871 52.037 -0.634 0.000 0.631 171 A CB -1.285 16.884 19.000 -1.385 0.000 0.822 171 A HN 0.526 nan 8.150 nan 0.000 0.447 172 G N -1.095 107.436 108.800 -0.449 0.000 2.418 172 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 172 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 172 G C 1.615 175.954 174.900 -0.935 0.000 1.158 172 G CA 0.970 45.596 45.100 -0.790 0.000 0.771 172 G HN 0.659 nan 8.290 nan 0.000 0.545 173 Q N -0.220 119.126 119.800 -0.756 0.000 2.079 173 Q HA 0.042 4.382 4.340 -0.000 0.000 0.200 173 Q C 2.618 177.700 176.000 -1.529 0.000 0.974 173 Q CA 0.848 56.065 55.803 -0.976 0.000 0.840 173 Q CB -0.178 28.113 28.738 -0.745 0.000 0.898 173 Q HN 0.505 nan 8.270 nan 0.000 0.430 174 I N 0.657 120.568 120.570 -1.098 0.000 2.286 174 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 174 I C 2.324 178.109 176.117 -0.554 0.000 1.115 174 I CA 1.042 61.828 61.300 -0.856 0.000 1.392 174 I CB -0.665 37.117 38.000 -0.364 0.000 1.065 174 I HN 0.288 nan 8.210 nan 0.000 0.418 175 G N -0.098 108.394 108.800 -0.515 0.000 2.446 175 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 175 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 175 G C 1.437 176.159 174.900 -0.297 0.000 1.168 175 G CA 0.988 45.870 45.100 -0.364 0.000 0.771 175 G HN 0.436 nan 8.290 nan 0.000 0.551 176 H N -0.620 118.191 119.070 -0.431 0.000 2.353 176 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 176 H C 2.456 177.700 175.328 -0.139 0.000 1.090 176 H CA 1.117 56.986 56.048 -0.297 0.000 1.327 176 H CB -0.176 29.382 29.762 -0.340 0.000 1.383 176 H HN 0.449 nan 8.280 nan 0.000 0.508 177 F N 0.278 120.119 119.950 -0.181 0.000 2.202 177 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 177 F C 1.573 177.329 175.800 -0.074 0.000 1.082 177 F CA 0.326 58.180 58.000 -0.243 0.000 1.313 177 F CB 0.052 38.664 39.000 -0.647 0.000 1.024 177 F HN 0.120 nan 8.300 nan 0.000 0.495 178 L N -0.468 120.826 121.223 0.118 0.000 2.653 178 L HA 0.337 4.677 4.340 -0.000 0.000 0.231 178 L C 1.442 178.350 176.870 0.065 0.000 1.153 178 L CA 0.589 55.498 54.840 0.115 0.000 0.933 178 L CB -0.054 42.066 42.059 0.101 0.000 1.175 178 L HN 0.382 nan 8.230 nan 0.000 0.473 179 G N -1.300 107.534 108.800 0.056 0.000 2.284 179 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 179 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 179 G C 0.300 175.222 174.900 0.036 0.000 0.998 179 G CA -0.392 44.734 45.100 0.043 0.000 0.651 179 G HN 0.231 nan 8.290 nan 0.000 0.489 180 C N 2.418 121.731 119.300 0.022 0.000 2.642 180 C HA 0.510 4.970 4.460 -0.000 0.000 0.420 180 C C 2.334 177.381 174.990 0.095 0.000 1.349 180 C CA 0.873 59.899 59.018 0.013 0.000 1.821 180 C CB 0.954 28.643 27.740 -0.086 0.000 2.637 180 C HN 0.876 nan 8.230 nan 0.000 0.605 181 S N 2.367 118.107 115.700 0.066 0.000 2.486 181 S HA 0.076 4.545 4.470 -0.000 0.000 0.220 181 S C 0.608 175.290 174.600 0.136 0.000 1.011 181 S CA 0.261 58.512 58.200 0.084 0.000 0.921 181 S CB 0.164 63.386 63.200 0.035 0.000 0.785 181 S HN 0.815 nan 8.310 nan 0.000 0.517 182 R N 0.351 120.898 120.500 0.078 0.000 2.575 182 R HA 0.647 4.987 4.340 -0.000 0.000 0.293 182 R C -2.211 174.027 176.300 -0.103 0.000 0.983 182 R CA -0.461 55.672 56.100 0.055 0.000 0.887 182 R CB 2.173 32.489 30.300 0.026 0.000 1.184 182 R HN 0.182 nan 8.270 nan 0.000 0.445 183 V N 5.024 124.803 119.914 -0.225 0.000 2.443 183 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 183 V C -0.728 175.279 176.094 -0.145 0.000 1.021 183 V CA -0.730 61.327 62.300 -0.405 0.000 0.848 183 V CB 1.943 33.154 31.823 -1.020 0.000 0.998 183 V HN 0.482 nan 8.190 nan 0.000 0.424 184 V N 3.794 123.710 119.914 0.004 0.000 2.487 184 V HA 0.825 4.945 4.120 -0.000 0.000 0.298 184 V C 0.618 176.869 176.094 0.262 0.000 1.028 184 V CA -0.319 62.071 62.300 0.149 0.000 0.860 184 V CB 1.900 33.765 31.823 0.069 0.000 0.991 184 V HN 0.914 nan 8.190 nan 0.000 0.427 185 G N 3.979 112.980 108.800 0.334 0.000 2.417 185 G HA2 0.796 4.756 3.960 -0.000 0.000 0.334 185 G HA3 0.796 4.756 3.960 -0.000 0.000 0.334 185 G C -1.014 173.924 174.900 0.064 0.000 1.150 185 G CA -0.622 44.592 45.100 0.191 0.000 0.923 185 G HN 0.605 nan 8.290 nan 0.000 0.485 186 I N 0.716 121.332 120.570 0.076 0.000 2.436 186 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 186 I C 0.151 176.333 176.117 0.108 0.000 1.010 186 I CA -0.659 60.695 61.300 0.091 0.000 1.098 186 I CB 1.682 39.747 38.000 0.108 0.000 1.266 186 I HN 0.747 nan 8.210 nan 0.000 0.434 187 C N 1.645 121.011 119.300 0.109 0.000 3.318 187 C HA 0.782 5.242 4.460 -0.000 0.000 0.329 187 C C 1.176 176.174 174.990 0.013 0.000 1.449 187 C CA -0.361 58.722 59.018 0.108 0.000 1.397 187 C CB 1.091 28.802 27.740 -0.047 0.000 1.810 187 C HN 0.881 nan 8.230 nan 0.000 0.449 188 G N -0.202 108.535 108.800 -0.104 0.000 3.042 188 G HA2 0.444 4.404 3.960 -0.000 0.000 0.212 188 G HA3 0.444 4.404 3.960 -0.000 0.000 0.212 188 G C 0.381 175.018 174.900 -0.438 0.000 1.166 188 G CA 1.071 45.857 45.100 -0.525 0.000 0.767 188 G HN 1.385 nan 8.290 nan 0.000 0.546 189 T N -4.669 109.702 114.554 -0.304 0.000 2.883 189 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 189 T C 0.483 175.018 174.700 -0.274 0.000 1.158 189 T CA -0.584 61.337 62.100 -0.299 0.000 1.007 189 T CB 1.840 70.605 68.868 -0.173 0.000 1.186 189 T HN 0.117 nan 8.240 nan 0.000 0.499 190 H N -0.070 118.940 119.070 -0.101 0.000 2.423 190 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 190 H C 2.163 177.446 175.328 -0.075 0.000 1.075 190 H CA 1.640 57.639 56.048 -0.081 0.000 1.342 190 H CB 0.341 30.064 29.762 -0.066 0.000 1.395 190 H HN 0.844 nan 8.280 nan 0.000 0.530 191 E N 1.490 121.703 120.200 0.021 0.000 2.085 191 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 191 E C 1.656 178.229 176.600 -0.044 0.000 0.994 191 E CA 1.298 57.691 56.400 -0.012 0.000 0.801 191 E CB 0.123 29.806 29.700 -0.028 0.000 0.743 191 E HN 0.438 nan 8.360 nan 0.000 0.453 192 K N -0.194 120.161 120.400 -0.075 0.000 2.057 192 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 192 K C 2.334 178.859 176.600 -0.125 0.000 1.050 192 K CA 1.320 57.543 56.287 -0.107 0.000 0.935 192 K CB -0.137 32.289 32.500 -0.124 0.000 0.715 192 K HN 0.251 nan 8.250 nan 0.000 0.439 193 C N 0.596 119.840 119.300 -0.093 0.000 2.413 193 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 193 C C 2.529 177.482 174.990 -0.062 0.000 1.236 193 C CA 0.261 59.231 59.018 -0.079 0.000 1.735 193 C CB -0.578 27.165 27.740 0.004 0.000 2.031 193 C HN 0.462 nan 8.230 nan 0.000 0.474 194 I N 0.544 121.097 120.570 -0.029 0.000 2.394 194 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 194 I C 2.177 178.272 176.117 -0.037 0.000 1.136 194 I CA 1.216 62.503 61.300 -0.023 0.000 1.425 194 I CB -0.554 37.440 38.000 -0.011 0.000 1.079 194 I HN 0.235 nan 8.210 nan 0.000 0.425 195 L N 0.016 121.204 121.223 -0.058 0.000 2.056 195 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 195 L C 2.287 179.109 176.870 -0.080 0.000 1.078 195 L CA 1.947 56.750 54.840 -0.062 0.000 0.749 195 L CB -0.932 41.083 42.059 -0.074 0.000 0.901 195 L HN 0.288 nan 8.230 nan 0.000 0.433 196 L N -0.135 120.993 121.223 -0.158 0.000 2.046 196 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 196 L C 2.630 179.493 176.870 -0.011 0.000 1.077 196 L CA 1.940 56.625 54.840 -0.259 0.000 0.747 196 L CB -0.914 40.740 42.059 -0.676 0.000 0.896 196 L HN 0.415 nan 8.230 nan 0.000 0.432 197 T N -3.972 110.586 114.554 0.005 0.000 2.896 197 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 197 T C 2.010 176.745 174.700 0.059 0.000 1.050 197 T CA 0.987 63.134 62.100 0.079 0.000 1.140 197 T CB -0.368 68.530 68.868 0.051 0.000 0.877 197 T HN 0.392 nan 8.240 nan 0.000 0.457 198 S N 1.317 117.032 115.700 0.026 0.000 2.436 198 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 198 S C 1.818 176.433 174.600 0.025 0.000 1.014 198 S CA 0.532 58.744 58.200 0.020 0.000 0.950 198 S CB -0.233 62.970 63.200 0.005 0.000 0.784 198 S HN 0.683 nan 8.310 nan 0.000 0.504 199 E N 0.237 120.454 120.200 0.028 0.000 2.391 199 E HA 0.331 4.681 4.350 -0.000 0.000 0.206 199 E C 1.104 177.737 176.600 0.055 0.000 0.851 199 E CA 0.071 56.489 56.400 0.030 0.000 1.059 199 E CB 0.312 30.018 29.700 0.011 0.000 1.065 199 E HN 0.389 nan 8.360 nan 0.000 0.512 200 L N 0.122 121.403 121.223 0.095 0.000 2.700 200 L HA 0.327 4.667 4.340 -0.000 0.000 0.234 200 L C 0.995 177.980 176.870 0.192 0.000 1.156 200 L CA 0.330 55.261 54.840 0.151 0.000 0.946 200 L CB 0.260 42.454 42.059 0.225 0.000 1.216 200 L HN 0.280 nan 8.230 nan 0.000 0.493 201 G N 0.318 109.216 108.800 0.163 0.000 2.155 201 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 201 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 201 G C 0.111 175.129 174.900 0.197 0.000 0.983 201 G CA -0.141 45.041 45.100 0.137 0.000 0.676 201 G HN 0.189 nan 8.290 nan 0.000 0.528 202 F N 0.915 120.876 119.950 0.018 0.000 2.496 202 F HA 0.315 4.842 4.527 -0.000 0.000 0.344 202 F C 1.611 177.441 175.800 0.050 0.000 1.155 202 F CA -0.067 57.933 58.000 0.001 0.000 1.302 202 F CB 0.603 39.575 39.000 -0.046 0.000 1.159 202 F HN -0.000 nan 8.300 nan 0.000 0.595 203 D N 1.092 121.608 120.400 0.193 0.000 2.249 203 D HA 0.192 4.831 4.640 -0.000 0.000 0.205 203 D C 0.307 176.675 176.300 0.115 0.000 0.962 203 D CA 0.833 54.915 54.000 0.136 0.000 0.860 203 D CB 0.332 41.198 40.800 0.109 0.000 0.955 203 D HN 0.407 nan 8.370 nan 0.000 0.505 204 A N -0.224 122.683 122.820 0.144 0.000 2.612 204 A HA 0.697 5.016 4.320 -0.000 0.000 0.293 204 A C -1.710 175.943 177.584 0.115 0.000 1.075 204 A CA -0.314 51.785 52.037 0.103 0.000 0.680 204 A CB 1.771 20.812 19.000 0.069 0.000 1.279 204 A HN 0.029 nan 8.150 nan 0.000 0.411 205 A N 1.103 123.956 122.820 0.054 0.000 2.408 205 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 205 A C -1.044 176.551 177.584 0.018 0.000 1.040 205 A CA -0.276 51.764 52.037 0.005 0.000 0.707 205 A CB 0.688 19.645 19.000 -0.072 0.000 1.235 205 A HN 0.832 nan 8.150 nan 0.000 0.418 206 I N 2.188 122.769 120.570 0.020 0.000 2.404 206 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 206 I C -0.213 175.905 176.117 0.001 0.000 0.992 206 I CA -0.868 60.450 61.300 0.030 0.000 1.149 206 I CB 1.968 39.993 38.000 0.042 0.000 1.315 206 I HN 0.671 nan 8.210 nan 0.000 0.446 207 N N 5.561 124.231 118.700 -0.049 0.000 2.437 207 N HA 0.042 4.782 4.740 -0.000 0.000 0.243 207 N C 0.478 175.890 175.510 -0.162 0.000 1.041 207 N CA -0.342 52.579 53.050 -0.215 0.000 0.940 207 N CB 0.533 38.720 38.487 -0.499 0.000 1.133 207 N HN 0.543 nan 8.380 nan 0.000 0.506 208 Y N 2.988 123.238 120.300 -0.083 0.000 2.483 208 Y HA 0.081 4.631 4.550 -0.000 0.000 0.291 208 Y C 1.257 177.122 175.900 -0.059 0.000 1.143 208 Y CA 0.958 59.025 58.100 -0.056 0.000 1.289 208 Y CB -0.060 38.376 38.460 -0.041 0.000 0.983 208 Y HN 0.345 nan 8.280 nan 0.000 0.556 209 K N 0.528 120.614 120.400 -0.524 0.000 2.243 209 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 209 K C 1.337 177.840 176.600 -0.162 0.000 1.051 209 K CA 1.191 57.280 56.287 -0.329 0.000 0.970 209 K CB 0.057 32.287 32.500 -0.449 0.000 0.755 209 K HN 0.397 nan 8.250 nan 0.000 0.465 210 K N -0.288 120.014 120.400 -0.163 0.000 2.511 210 K HA 0.093 4.413 4.320 -0.000 0.000 0.209 210 K C -0.295 176.312 176.600 0.012 0.000 1.301 210 K CA -0.050 56.204 56.287 -0.055 0.000 0.967 210 K CB 0.843 33.329 32.500 -0.023 0.000 1.109 210 K HN -0.014 nan 8.250 nan 0.000 0.561 211 D N 1.341 121.747 120.400 0.011 0.000 2.340 211 D HA 0.031 4.671 4.640 -0.000 0.000 0.251 211 D C -0.615 175.704 176.300 0.031 0.000 1.080 211 D CA -0.299 53.727 54.000 0.044 0.000 0.971 211 D CB 0.713 41.548 40.800 0.058 0.000 1.137 211 D HN -0.018 nan 8.370 nan 0.000 0.475 212 N N 0.438 119.155 118.700 0.028 0.000 2.415 212 N HA 0.092 4.832 4.740 -0.000 0.000 0.250 212 N C 0.989 176.513 175.510 0.022 0.000 1.127 212 N CA -0.433 52.630 53.050 0.021 0.000 0.945 212 N CB 0.556 39.051 38.487 0.014 0.000 1.196 212 N HN 0.045 nan 8.380 nan 0.000 0.499 213 V N 3.856 123.787 119.914 0.027 0.000 2.261 213 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 213 V C 2.400 178.496 176.094 0.004 0.000 1.047 213 V CA 2.266 64.581 62.300 0.024 0.000 1.015 213 V CB -1.001 30.842 31.823 0.034 0.000 0.642 213 V HN 0.844 nan 8.190 nan 0.000 0.446 214 A N -0.378 122.440 122.820 -0.003 0.000 1.892 214 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 214 A C 2.301 179.880 177.584 -0.010 0.000 1.188 214 A CA 2.379 54.408 52.037 -0.013 0.000 0.631 214 A CB -0.629 18.364 19.000 -0.013 0.000 0.822 214 A HN 0.650 nan 8.150 nan 0.000 0.447 215 E N -0.861 119.337 120.200 -0.002 0.000 2.051 215 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 215 E C 2.232 178.833 176.600 0.001 0.000 0.991 215 E CA 1.234 57.634 56.400 -0.001 0.000 0.799 215 E CB -0.153 29.548 29.700 0.002 0.000 0.748 215 E HN 0.625 nan 8.360 nan 0.000 0.449 216 Q N 0.148 119.951 119.800 0.006 0.000 2.124 216 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 216 Q C 2.439 178.443 176.000 0.005 0.000 0.977 216 Q CA 0.932 56.741 55.803 0.010 0.000 0.850 216 Q CB -0.116 28.634 28.738 0.020 0.000 0.901 216 Q HN 0.418 nan 8.270 nan 0.000 0.429 217 L N 0.025 121.246 121.223 -0.003 0.000 2.141 217 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 217 L C 2.622 179.484 176.870 -0.013 0.000 1.094 217 L CA 0.878 55.710 54.840 -0.014 0.000 0.763 217 L CB -0.183 41.855 42.059 -0.035 0.000 0.908 217 L HN 0.157 nan 8.230 nan 0.000 0.437 218 R N -0.294 120.200 120.500 -0.011 0.000 2.066 218 R HA -0.210 4.130 4.340 -0.000 0.000 0.232 218 R C 2.206 178.503 176.300 -0.004 0.000 1.131 218 R CA 1.719 57.813 56.100 -0.009 0.000 0.955 218 R CB -0.196 30.099 30.300 -0.008 0.000 0.851 218 R HN 0.399 nan 8.270 nan 0.000 0.432 219 E N 0.480 120.680 120.200 -0.000 0.000 2.028 219 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 219 E C 1.692 178.295 176.600 0.006 0.000 0.988 219 E CA 1.773 58.175 56.400 0.003 0.000 0.799 219 E CB 0.040 29.743 29.700 0.005 0.000 0.755 219 E HN 0.302 nan 8.360 nan 0.000 0.447 220 S N -1.025 114.681 115.700 0.008 0.000 2.527 220 S HA 0.017 4.487 4.470 -0.000 0.000 0.222 220 S C 0.877 175.483 174.600 0.011 0.000 0.985 220 S CA 0.158 58.367 58.200 0.014 0.000 0.921 220 S CB 0.033 63.247 63.200 0.023 0.000 0.772 220 S HN 0.282 nan 8.310 nan 0.000 0.529 221 C N 3.527 122.829 119.300 0.002 0.000 3.273 221 C HA 0.478 4.938 4.460 -0.000 0.000 0.227 221 C C -1.298 173.690 174.990 -0.003 0.000 1.409 221 C CA -1.467 57.550 59.018 -0.001 0.000 1.516 221 C CB 0.537 28.271 27.740 -0.010 0.000 1.853 221 C HN 0.426 nan 8.230 nan 0.000 0.472 222 P HA -0.109 nan 4.420 nan 0.000 0.221 222 P C 0.884 178.183 177.300 -0.001 0.000 1.145 222 P CA 1.491 64.591 63.100 -0.001 0.000 0.795 222 P CB 0.360 32.060 31.700 0.002 0.000 0.775 223 A N -0.815 122.005 122.820 -0.000 0.000 2.630 223 A HA 0.591 4.911 4.320 -0.000 0.000 0.290 223 A C 0.953 178.536 177.584 -0.001 0.000 1.267 223 A CA 0.171 52.209 52.037 0.000 0.000 0.950 223 A CB -0.594 18.409 19.000 0.004 0.000 1.144 223 A HN 0.365 nan 8.150 nan 0.000 0.527 224 G N -1.254 107.542 108.800 -0.006 0.000 2.725 224 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 224 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 224 G C -0.580 174.314 174.900 -0.009 0.000 1.357 224 G CA -0.343 44.751 45.100 -0.011 0.000 0.866 224 G HN 1.049 nan 8.290 nan 0.000 0.548 225 V N 0.867 120.775 119.914 -0.011 0.000 2.531 225 V HA 0.491 4.610 4.120 -0.000 0.000 0.301 225 V C 0.136 176.242 176.094 0.020 0.000 1.034 225 V CA -0.102 62.196 62.300 -0.003 0.000 0.865 225 V CB 1.814 33.618 31.823 -0.031 0.000 0.995 225 V HN 0.795 nan 8.190 nan 0.000 0.424 226 D N 2.231 122.654 120.400 0.038 0.000 2.324 226 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 226 D C 0.197 176.558 176.300 0.103 0.000 0.984 226 D CA 1.110 55.148 54.000 0.064 0.000 0.885 226 D CB 1.305 42.139 40.800 0.056 0.000 0.996 226 D HN 0.366 nan 8.370 nan 0.000 0.505 227 V N 1.088 121.063 119.914 0.101 0.000 2.686 227 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 227 V C -1.361 174.856 176.094 0.205 0.000 1.065 227 V CA -1.042 61.343 62.300 0.142 0.000 0.894 227 V CB 2.455 34.341 31.823 0.104 0.000 1.004 227 V HN -0.016 nan 8.190 nan 0.000 0.424 228 Y N 5.126 125.455 120.300 0.049 0.000 2.376 228 Y HA 0.565 5.115 4.550 -0.000 0.000 0.326 228 Y C -1.078 174.851 175.900 0.049 0.000 0.970 228 Y CA -2.422 55.706 58.100 0.047 0.000 1.248 228 Y CB 1.398 39.868 38.460 0.017 0.000 1.117 228 Y HN 0.634 nan 8.280 nan 0.000 0.476 229 F N 6.590 126.532 119.950 -0.012 0.000 2.405 229 F HA 0.279 4.806 4.527 -0.000 0.000 0.358 229 F C -0.155 175.403 175.800 -0.404 0.000 1.151 229 F CA -0.327 57.566 58.000 -0.178 0.000 1.161 229 F CB 0.210 39.163 39.000 -0.079 0.000 1.245 229 F HN 0.458 nan 8.300 nan 0.000 0.545 230 D N 4.808 124.729 120.400 -0.798 0.000 2.317 230 D HA 0.175 4.815 4.640 -0.000 0.000 0.234 230 D C 0.094 176.218 176.300 -0.294 0.000 1.112 230 D CA -0.015 53.513 54.000 -0.788 0.000 0.840 230 D CB 0.683 40.906 40.800 -0.961 0.000 1.078 230 D HN 0.512 nan 8.370 nan 0.000 0.486 231 N N 2.350 121.003 118.700 -0.077 0.000 2.227 231 N HA 0.002 4.742 4.740 -0.000 0.000 0.196 231 N C 1.343 176.825 175.510 -0.047 0.000 1.142 231 N CA 0.399 53.458 53.050 0.014 0.000 0.887 231 N CB 1.278 39.832 38.487 0.111 0.000 1.022 231 N HN 0.434 nan 8.380 nan 0.000 0.500 232 V N -3.589 116.284 119.914 -0.068 0.000 3.484 232 V HA 0.502 4.622 4.120 -0.000 0.000 0.252 232 V C 1.117 177.150 176.094 -0.103 0.000 1.282 232 V CA 0.728 62.957 62.300 -0.118 0.000 1.104 232 V CB -0.005 31.733 31.823 -0.141 0.000 0.868 232 V HN 0.174 nan 8.190 nan 0.000 0.457 233 G N 0.483 109.258 108.800 -0.042 0.000 2.601 233 G HA2 0.248 4.208 3.960 -0.000 0.000 0.252 233 G HA3 0.248 4.208 3.960 -0.000 0.000 0.252 233 G C 1.049 175.933 174.900 -0.027 0.000 1.294 233 G CA 0.320 45.411 45.100 -0.016 0.000 0.912 233 G HN 2.398 nan 8.290 nan 0.000 0.574 234 G N -1.110 107.677 108.800 -0.022 0.000 2.575 234 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.267 234 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.267 234 G C 0.957 175.838 174.900 -0.030 0.000 1.264 234 G CA 0.959 46.040 45.100 -0.032 0.000 0.935 234 G HN 1.755 nan 8.290 nan 0.000 0.568 235 N N 0.005 118.680 118.700 -0.043 0.000 2.223 235 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 235 N C 2.404 177.885 175.510 -0.048 0.000 1.016 235 N CA 1.600 54.628 53.050 -0.037 0.000 0.863 235 N CB -0.248 38.223 38.487 -0.028 0.000 0.983 235 N HN 0.571 nan 8.380 nan 0.000 0.429 236 I N 0.685 121.205 120.570 -0.084 0.000 2.179 236 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 236 I C 2.051 178.141 176.117 -0.044 0.000 1.088 236 I CA 0.931 62.178 61.300 -0.088 0.000 1.357 236 I CB -0.221 37.680 38.000 -0.165 0.000 1.051 236 I HN 0.025 nan 8.210 nan 0.000 0.409 237 S N 0.327 116.044 115.700 0.029 0.000 2.382 237 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 237 S C 1.562 176.169 174.600 0.011 0.000 1.027 237 S CA 1.248 59.519 58.200 0.119 0.000 0.991 237 S CB -0.318 63.024 63.200 0.238 0.000 0.823 237 S HN 0.426 nan 8.310 nan 0.000 0.469 238 D N 1.326 121.722 120.400 -0.006 0.000 2.104 238 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 238 D C 2.067 178.337 176.300 -0.050 0.000 0.994 238 D CA 1.384 55.371 54.000 -0.021 0.000 0.830 238 D CB -0.819 39.970 40.800 -0.018 0.000 0.959 238 D HN 0.319 nan 8.370 nan 0.000 0.452 239 T N 0.832 115.350 114.554 -0.061 0.000 2.684 239 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 239 T C 2.291 176.917 174.700 -0.123 0.000 1.036 239 T CA 0.843 62.899 62.100 -0.073 0.000 1.148 239 T CB -0.395 68.437 68.868 -0.061 0.000 0.863 239 T HN -0.027 nan 8.240 nan 0.000 0.436 240 V N 1.407 121.195 119.914 -0.210 0.000 2.295 240 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 240 V C 2.409 178.354 176.094 -0.249 0.000 1.049 240 V CA 1.457 63.544 62.300 -0.355 0.000 1.024 240 V CB -0.625 30.665 31.823 -0.889 0.000 0.648 240 V HN 0.485 nan 8.190 nan 0.000 0.447 241 I N 0.047 120.517 120.570 -0.167 0.000 2.335 241 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 241 I C 2.525 178.606 176.117 -0.059 0.000 1.129 241 I CA 1.508 62.767 61.300 -0.069 0.000 1.402 241 I CB -0.444 37.551 38.000 -0.009 0.000 1.069 241 I HN 0.247 nan 8.210 nan 0.000 0.424 242 S N -0.088 115.575 115.700 -0.063 0.000 2.419 242 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 242 S C 1.616 176.187 174.600 -0.047 0.000 1.019 242 S CA 1.258 59.430 58.200 -0.047 0.000 0.982 242 S CB -0.195 62.978 63.200 -0.045 0.000 0.789 242 S HN 0.534 nan 8.310 nan 0.000 0.490 243 Q N -0.258 119.504 119.800 -0.063 0.000 2.188 243 Q HA 0.316 4.656 4.340 -0.000 0.000 0.212 243 Q C -0.416 175.555 176.000 -0.048 0.000 0.846 243 Q CA -0.152 55.619 55.803 -0.053 0.000 0.989 243 Q CB 0.308 29.011 28.738 -0.058 0.000 1.114 243 Q HN 0.495 nan 8.270 nan 0.000 0.488 244 M N 0.955 120.527 119.600 -0.047 0.000 2.274 244 M HA 0.211 4.691 4.480 -0.000 0.000 0.344 244 M C -0.024 176.263 176.300 -0.021 0.000 1.161 244 M CA -0.381 54.901 55.300 -0.030 0.000 1.126 244 M CB 0.803 33.389 32.600 -0.023 0.000 1.522 244 M HN 0.050 nan 8.290 nan 0.000 0.461 245 N N 1.364 120.058 118.700 -0.010 0.000 2.408 245 N HA 0.172 4.911 4.740 -0.000 0.000 0.260 245 N C -0.752 174.748 175.510 -0.017 0.000 1.242 245 N CA -0.345 52.699 53.050 -0.009 0.000 0.959 245 N CB 0.431 38.919 38.487 0.002 0.000 1.201 245 N HN 0.520 nan 8.380 nan 0.000 0.511 246 E N 0.953 121.143 120.200 -0.016 0.000 2.414 246 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 246 E C -0.154 176.428 176.600 -0.030 0.000 1.000 246 E CA 0.045 56.430 56.400 -0.025 0.000 0.914 246 E CB 0.052 29.742 29.700 -0.017 0.000 0.948 246 E HN 0.356 nan 8.360 nan 0.000 0.444 247 N N 0.440 119.102 118.700 -0.063 0.000 2.741 247 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 247 N C -0.379 175.063 175.510 -0.113 0.000 1.115 247 N CA 1.289 54.283 53.050 -0.094 0.000 0.724 247 N CB -1.809 36.659 38.487 -0.033 0.000 1.090 247 N HN 0.579 nan 8.380 nan 0.000 0.558 248 S N -0.616 115.022 115.700 -0.104 0.000 2.661 248 S HA 0.546 5.016 4.470 -0.000 0.000 0.265 248 S C -0.033 174.447 174.600 -0.201 0.000 1.225 248 S CA -0.222 57.964 58.200 -0.024 0.000 0.986 248 S CB 1.421 64.631 63.200 0.017 0.000 1.008 248 S HN 0.327 nan 8.310 nan 0.000 0.565 249 H N -1.153 117.929 119.070 0.020 0.000 2.759 249 H HA 0.548 5.104 4.556 -0.000 0.000 0.354 249 H C -1.025 174.327 175.328 0.041 0.000 1.074 249 H CA -0.485 55.575 56.048 0.021 0.000 1.226 249 H CB 1.207 31.001 29.762 0.053 0.000 1.648 249 H HN 0.511 nan 8.280 nan 0.000 0.529 250 I N 4.139 124.770 120.570 0.100 0.000 2.339 250 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 250 I C -0.226 175.853 176.117 -0.062 0.000 0.994 250 I CA -0.461 60.858 61.300 0.033 0.000 1.191 250 I CB 1.034 39.046 38.000 0.021 0.000 1.343 250 I HN 0.420 nan 8.210 nan 0.000 0.458 251 I N 7.157 127.612 120.570 -0.191 0.000 2.308 251 I HA 0.057 4.227 4.170 -0.000 0.000 0.293 251 I C -0.011 175.835 176.117 -0.451 0.000 1.078 251 I CA -0.375 60.713 61.300 -0.354 0.000 1.292 251 I CB 0.686 38.356 38.000 -0.550 0.000 1.423 251 I HN 0.400 nan 8.210 nan 0.000 0.493 252 L N 7.889 128.973 121.223 -0.232 0.000 2.395 252 L HA 0.107 4.447 4.340 -0.000 0.000 0.268 252 L C 0.902 177.751 176.870 -0.036 0.000 1.223 252 L CA 0.565 55.322 54.840 -0.137 0.000 1.093 252 L CB 0.294 42.339 42.059 -0.023 0.000 1.349 252 L HN 0.833 nan 8.230 nan 0.000 0.427 253 C N 2.291 121.470 119.300 -0.202 0.000 2.518 253 C HA 0.559 5.019 4.460 -0.000 0.000 0.279 253 C C 1.248 176.325 174.990 0.144 0.000 1.279 253 C CA 0.622 59.629 59.018 -0.019 0.000 1.703 253 C CB -0.765 26.843 27.740 -0.222 0.000 2.072 253 C HN 0.815 nan 8.230 nan 0.000 0.487 254 G N -1.378 107.494 108.800 0.120 0.000 2.645 254 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 254 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 254 G C -1.693 173.320 174.900 0.188 0.000 1.415 254 G CA -0.054 45.197 45.100 0.253 0.000 0.785 254 G HN 0.220 nan 8.290 nan 0.000 0.483 255 Q N 0.406 120.329 119.800 0.205 0.000 2.903 255 Q HA 0.207 4.546 4.340 -0.000 0.000 0.342 255 Q C 1.048 176.752 176.000 -0.494 0.000 0.808 255 Q CA -0.394 55.413 55.803 0.006 0.000 1.004 255 Q CB 1.361 30.242 28.738 0.239 0.000 1.470 255 Q HN 0.637 nan 8.270 nan 0.000 0.387 256 I N 0.939 121.046 120.570 -0.772 0.000 2.399 256 I HA -0.321 3.849 4.170 -0.000 0.000 0.254 256 I C 1.974 177.757 176.117 -0.558 0.000 1.146 256 I CA 1.783 62.410 61.300 -1.121 0.000 1.412 256 I CB 0.357 38.031 38.000 -0.544 0.000 1.076 256 I HN 0.276 nan 8.210 nan 0.000 0.432 257 S N -0.229 115.287 115.700 -0.305 0.000 2.469 257 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 257 S C 1.624 176.180 174.600 -0.073 0.000 0.998 257 S CA 0.663 58.769 58.200 -0.157 0.000 0.957 257 S CB -0.147 62.973 63.200 -0.134 0.000 0.764 257 S HN 0.546 nan 8.310 nan 0.000 0.514 258 Q N -0.691 119.081 119.800 -0.046 0.000 2.281 258 Q HA 0.228 4.568 4.340 -0.000 0.000 0.215 258 Q C 0.685 176.850 176.000 0.275 0.000 0.867 258 Q CA 0.131 56.003 55.803 0.114 0.000 0.940 258 Q CB -0.298 28.536 28.738 0.161 0.000 1.111 258 Q HN 0.617 nan 8.270 nan 0.000 0.513 259 Y N 1.312 121.652 120.300 0.067 0.000 2.483 259 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 259 Y C 1.151 177.089 175.900 0.063 0.000 1.143 259 Y CA 0.325 58.465 58.100 0.066 0.000 1.289 259 Y CB -0.108 38.390 38.460 0.063 0.000 0.983 259 Y HN 0.154 nan 8.280 nan 0.000 0.556 260 N N 0.483 119.306 118.700 0.206 0.000 2.321 260 N HA 0.078 4.817 4.740 -0.000 0.000 0.242 260 N C -0.307 175.265 175.510 0.104 0.000 1.141 260 N CA 0.180 53.313 53.050 0.138 0.000 0.864 260 N CB 0.436 38.988 38.487 0.109 0.000 1.100 260 N HN 0.269 nan 8.380 nan 0.000 0.510 261 K N -0.020 120.447 120.400 0.112 0.000 2.385 261 K HA 0.201 4.521 4.320 -0.000 0.000 0.248 261 K C -1.041 175.608 176.600 0.081 0.000 0.955 261 K CA -0.761 55.576 56.287 0.084 0.000 0.816 261 K CB 1.830 34.377 32.500 0.079 0.000 1.250 261 K HN -0.213 nan 8.250 nan 0.000 0.434 262 D N 2.698 123.133 120.400 0.059 0.000 2.558 262 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 262 D C -0.922 175.408 176.300 0.050 0.000 1.143 262 D CA -0.311 53.719 54.000 0.049 0.000 1.010 262 D CB -0.068 40.753 40.800 0.036 0.000 1.068 262 D HN 0.340 nan 8.370 nan 0.000 0.511 263 V N 0.949 120.903 119.914 0.067 0.000 3.130 263 V HA 0.776 4.896 4.120 -0.000 0.000 0.310 263 V C -2.612 173.528 176.094 0.077 0.000 1.158 263 V CA -1.737 60.601 62.300 0.064 0.000 1.029 263 V CB 1.656 33.520 31.823 0.068 0.000 1.057 263 V HN 0.176 nan 8.190 nan 0.000 0.436 264 P HA 0.327 nan 4.420 nan 0.000 0.274 264 P C -1.810 175.545 177.300 0.091 0.000 1.231 264 P CA 0.001 63.139 63.100 0.064 0.000 0.790 264 P CB 0.895 32.611 31.700 0.026 0.000 0.951 265 Y N 2.833 123.144 120.300 0.018 0.000 2.376 265 Y HA 0.441 4.991 4.550 -0.000 0.000 0.340 265 Y C -2.089 173.822 175.900 0.018 0.000 0.965 265 Y CA -2.116 56.003 58.100 0.031 0.000 1.078 265 Y CB 1.411 39.882 38.460 0.019 0.000 1.193 265 Y HN 0.323 nan 8.280 nan 0.000 0.452 266 P HA 0.336 nan 4.420 nan 0.000 0.278 266 P C -2.935 174.126 177.300 -0.397 0.000 1.238 266 P CA -1.536 60.932 63.100 -1.053 0.000 0.794 266 P CB 0.954 32.168 31.700 -0.811 0.000 0.955 267 P HA 0.150 nan 4.420 nan 0.000 0.269 267 P C -2.145 175.095 177.300 -0.100 0.000 1.209 267 P CA -0.653 62.385 63.100 -0.104 0.000 0.776 267 P CB -0.624 31.052 31.700 -0.041 0.000 0.876 268 P HA 0.234 nan 4.420 nan 0.000 0.279 268 P C -0.546 176.732 177.300 -0.036 0.000 1.252 268 P CA -0.334 62.736 63.100 -0.050 0.000 0.811 268 P CB 0.900 32.579 31.700 -0.035 0.000 1.035 269 L N 1.003 122.208 121.223 -0.031 0.000 2.452 269 L HA 0.146 4.486 4.340 -0.000 0.000 0.267 269 L C 1.381 178.242 176.870 -0.016 0.000 1.188 269 L CA -0.382 54.446 54.840 -0.020 0.000 0.821 269 L CB 0.234 42.283 42.059 -0.017 0.000 1.102 269 L HN 0.502 nan 8.230 nan 0.000 0.470 270 S N 1.373 117.066 115.700 -0.012 0.000 2.568 270 S HA 0.104 4.574 4.470 -0.000 0.000 0.282 270 S C -1.812 172.781 174.600 -0.011 0.000 1.338 270 S CA -1.053 57.141 58.200 -0.010 0.000 1.045 270 S CB 0.762 63.957 63.200 -0.008 0.000 0.873 270 S HN 0.432 nan 8.310 nan 0.000 0.516 271 P HA -0.240 nan 4.420 nan 0.000 0.219 271 P C 1.638 178.932 177.300 -0.011 0.000 1.161 271 P CA 2.424 65.518 63.100 -0.010 0.000 0.909 271 P CB -0.254 31.441 31.700 -0.008 0.000 0.793 272 A N -1.205 121.609 122.820 -0.010 0.000 1.930 272 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 272 A C 2.086 179.662 177.584 -0.013 0.000 1.175 272 A CA 1.439 53.470 52.037 -0.011 0.000 0.627 272 A CB -1.316 17.678 19.000 -0.010 0.000 0.815 272 A HN 0.063 nan 8.150 nan 0.000 0.443 273 I N -0.194 120.369 120.570 -0.013 0.000 2.286 273 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 273 I C 2.321 178.430 176.117 -0.014 0.000 1.104 273 I CA 1.462 62.754 61.300 -0.014 0.000 1.397 273 I CB -1.437 36.556 38.000 -0.011 0.000 1.072 273 I HN 0.539 nan 8.210 nan 0.000 0.417 274 E N 1.139 121.330 120.200 -0.015 0.000 2.153 274 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 274 E C 2.275 178.864 176.600 -0.018 0.000 0.988 274 E CA 1.239 57.629 56.400 -0.017 0.000 0.811 274 E CB 0.171 29.861 29.700 -0.017 0.000 0.746 274 E HN 0.426 nan 8.360 nan 0.000 0.466 275 A N 0.968 123.779 122.820 -0.016 0.000 1.898 275 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 275 A C 2.127 179.700 177.584 -0.019 0.000 1.181 275 A CA 1.050 53.078 52.037 -0.016 0.000 0.620 275 A CB -0.517 18.475 19.000 -0.014 0.000 0.819 275 A HN 0.297 nan 8.150 nan 0.000 0.442 276 I N -0.533 120.025 120.570 -0.019 0.000 2.179 276 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 276 I C 2.837 178.940 176.117 -0.025 0.000 1.088 276 I CA 1.783 63.071 61.300 -0.021 0.000 1.357 276 I CB -0.343 37.645 38.000 -0.021 0.000 1.051 276 I HN 0.545 nan 8.210 nan 0.000 0.409 277 Q N 1.185 120.970 119.800 -0.024 0.000 2.029 277 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 277 Q C 2.197 178.174 176.000 -0.038 0.000 0.999 277 Q CA 1.892 57.677 55.803 -0.030 0.000 0.857 277 Q CB 0.034 28.756 28.738 -0.026 0.000 0.926 277 Q HN 0.321 nan 8.270 nan 0.000 0.415 278 K N 0.357 120.738 120.400 -0.032 0.000 2.057 278 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 278 K C 1.987 178.568 176.600 -0.032 0.000 1.049 278 K CA 1.031 57.298 56.287 -0.033 0.000 0.931 278 K CB -0.360 32.125 32.500 -0.025 0.000 0.714 278 K HN 0.281 nan 8.250 nan 0.000 0.440 279 E N 0.885 121.069 120.200 -0.027 0.000 2.058 279 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 279 E C 1.847 178.430 176.600 -0.029 0.000 0.997 279 E CA 1.112 57.497 56.400 -0.024 0.000 0.801 279 E CB -0.111 29.577 29.700 -0.020 0.000 0.746 279 E HN 0.311 nan 8.360 nan 0.000 0.450 280 R N 0.786 121.266 120.500 -0.033 0.000 2.313 280 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 280 R C 0.319 176.586 176.300 -0.055 0.000 0.958 280 R CA 0.322 56.399 56.100 -0.038 0.000 1.047 280 R CB -0.403 29.875 30.300 -0.037 0.000 0.955 280 R HN 0.082 nan 8.270 nan 0.000 0.481 281 N N 1.150 119.815 118.700 -0.059 0.000 2.727 281 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 281 N C -1.152 174.282 175.510 -0.128 0.000 1.040 281 N CA 0.361 53.364 53.050 -0.079 0.000 0.712 281 N CB -1.209 37.237 38.487 -0.069 0.000 0.912 281 N HN 0.269 nan 8.380 nan 0.000 0.545 282 I N 0.794 121.293 120.570 -0.118 0.000 2.342 282 I HA 0.167 4.336 4.170 -0.000 0.000 0.291 282 I C 0.726 176.743 176.117 -0.168 0.000 1.010 282 I CA -0.473 60.732 61.300 -0.158 0.000 1.308 282 I CB 1.311 39.260 38.000 -0.085 0.000 1.400 282 I HN 0.123 nan 8.210 nan 0.000 0.488 283 T N 6.670 121.057 114.554 -0.280 0.000 2.869 283 T HA 0.337 4.686 4.350 -0.000 0.000 0.295 283 T C 0.108 174.762 174.700 -0.076 0.000 0.987 283 T CA -0.393 61.595 62.100 -0.188 0.000 1.109 283 T CB 0.609 69.318 68.868 -0.265 0.000 0.932 283 T HN 0.528 nan 8.240 nan 0.000 0.518 284 R N 2.562 123.045 120.500 -0.029 0.000 2.850 284 R HA 0.208 4.547 4.340 -0.000 0.000 0.266 284 R C -1.024 175.279 176.300 0.005 0.000 1.782 284 R CA -0.361 55.732 56.100 -0.012 0.000 1.310 284 R CB 0.618 30.903 30.300 -0.024 0.000 1.337 284 R HN 0.683 nan 8.270 nan 0.000 0.546 285 E N 2.259 122.484 120.200 0.042 0.000 2.212 285 E HA 0.391 4.741 4.350 -0.000 0.000 0.270 285 E C -0.713 175.947 176.600 0.100 0.000 0.956 285 E CA -1.306 55.136 56.400 0.070 0.000 0.825 285 E CB 1.460 31.226 29.700 0.109 0.000 1.167 285 E HN 0.223 nan 8.360 nan 0.000 0.400 286 R N 0.944 121.507 120.500 0.105 0.000 2.623 286 R HA 0.182 4.522 4.340 -0.000 0.000 0.271 286 R C -0.856 175.593 176.300 0.249 0.000 1.043 286 R CA 0.187 56.376 56.100 0.149 0.000 1.083 286 R CB -0.084 30.289 30.300 0.121 0.000 0.974 286 R HN 0.407 nan 8.270 nan 0.000 0.436 287 F N 3.217 123.229 119.950 0.103 0.000 2.562 287 F HA 0.472 4.999 4.527 -0.000 0.000 0.319 287 F C -1.763 174.116 175.800 0.132 0.000 1.154 287 F CA -1.460 56.611 58.000 0.118 0.000 0.931 287 F CB 1.187 40.206 39.000 0.030 0.000 1.198 287 F HN 0.322 nan 8.300 nan 0.000 0.444 288 L N 7.996 128.888 121.223 -0.552 0.000 2.377 288 L HA 0.428 4.767 4.340 -0.000 0.000 0.270 288 L C 0.328 176.833 176.870 -0.608 0.000 0.991 288 L CA -0.247 54.293 54.840 -0.500 0.000 0.851 288 L CB 1.509 43.443 42.059 -0.210 0.000 1.218 288 L HN 0.646 nan 8.230 nan 0.000 0.420 289 V N 5.749 125.239 119.914 -0.708 0.000 2.370 289 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 289 V C 1.940 178.140 176.094 0.177 0.000 1.068 289 V CA 2.617 64.778 62.300 -0.231 0.000 1.061 289 V CB -0.302 31.494 31.823 -0.045 0.000 0.656 289 V HN 0.804 nan 8.190 nan 0.000 0.455 290 L N -0.130 121.112 121.223 0.033 0.000 2.447 290 L HA -0.155 4.185 4.340 -0.000 0.000 0.225 290 L C 1.702 178.546 176.870 -0.043 0.000 1.148 290 L CA 1.628 56.508 54.840 0.067 0.000 0.808 290 L CB -0.826 41.186 42.059 -0.079 0.000 0.928 290 L HN 0.492 nan 8.230 nan 0.000 0.448 291 N N -1.071 117.573 118.700 -0.093 0.000 2.362 291 N HA -0.012 4.727 4.740 -0.000 0.000 0.204 291 N C -0.420 174.740 175.510 -0.584 0.000 1.166 291 N CA 0.073 52.919 53.050 -0.339 0.000 0.831 291 N CB 0.330 38.540 38.487 -0.461 0.000 1.008 291 N HN 0.297 nan 8.380 nan 0.000 0.472 292 Y N -0.794 119.473 120.300 -0.055 0.000 2.734 292 Y HA 0.258 4.808 4.550 -0.000 0.000 0.251 292 Y C 0.690 176.416 175.900 -0.290 0.000 1.049 292 Y CA -0.687 57.401 58.100 -0.019 0.000 1.103 292 Y CB 0.097 38.670 38.460 0.188 0.000 1.201 292 Y HN -0.163 nan 8.280 nan 0.000 0.618 293 K N 0.728 120.738 120.400 -0.651 0.000 2.360 293 K HA -0.178 4.142 4.320 -0.000 0.000 0.201 293 K C 1.233 177.415 176.600 -0.697 0.000 1.046 293 K CA 1.682 57.093 56.287 -1.459 0.000 0.940 293 K CB 0.033 32.026 32.500 -0.845 0.000 0.748 293 K HN 0.529 nan 8.250 nan 0.000 0.465 294 D N 0.288 120.531 120.400 -0.261 0.000 2.355 294 D HA -0.106 4.534 4.640 -0.000 0.000 0.218 294 D C 0.833 177.166 176.300 0.054 0.000 1.004 294 D CA 0.635 54.591 54.000 -0.072 0.000 0.880 294 D CB 0.170 40.950 40.800 -0.033 0.000 0.911 294 D HN 0.125 nan 8.370 nan 0.000 0.528 295 K N -0.654 119.837 120.400 0.151 0.000 2.358 295 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 295 K C 0.959 177.791 176.600 0.388 0.000 1.030 295 K CA -0.443 55.992 56.287 0.247 0.000 1.097 295 K CB 0.231 32.893 32.500 0.268 0.000 0.862 295 K HN -0.064 nan 8.250 nan 0.000 0.534 296 F N 2.396 122.415 119.950 0.116 0.000 2.134 296 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 296 F C 2.392 178.249 175.800 0.095 0.000 1.097 296 F CA 1.077 59.147 58.000 0.116 0.000 1.264 296 F CB -0.633 38.445 39.000 0.130 0.000 1.001 296 F HN 0.195 nan 8.300 nan 0.000 0.479 297 E N 0.643 121.008 120.200 0.275 0.000 2.017 297 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 297 E C -0.597 176.072 176.600 0.115 0.000 0.997 297 E CA 1.509 58.009 56.400 0.167 0.000 0.804 297 E CB -0.954 28.817 29.700 0.120 0.000 0.757 297 E HN 0.136 nan 8.360 nan 0.000 0.448 298 P HA -0.084 nan 4.420 nan 0.000 0.221 298 P C 1.365 178.677 177.300 0.020 0.000 1.150 298 P CA 1.652 64.777 63.100 0.043 0.000 0.800 298 P CB -0.153 31.571 31.700 0.040 0.000 0.787 299 G N 0.804 109.650 108.800 0.076 0.000 2.414 299 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 299 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 299 G C 1.558 176.476 174.900 0.031 0.000 1.188 299 G CA 0.323 45.455 45.100 0.053 0.000 0.783 299 G HN 0.100 nan 8.290 nan 0.000 0.537 300 I N 0.933 121.547 120.570 0.072 0.000 2.286 300 I HA -0.061 4.108 4.170 -0.000 0.000 0.248 300 I C 2.803 178.958 176.117 0.063 0.000 1.115 300 I CA 0.852 62.206 61.300 0.090 0.000 1.392 300 I CB -0.914 37.170 38.000 0.140 0.000 1.065 300 I HN 0.158 nan 8.210 nan 0.000 0.418 301 L N -0.214 121.028 121.223 0.032 0.000 2.093 301 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 301 L C 2.591 179.404 176.870 -0.096 0.000 1.085 301 L CA 1.091 55.929 54.840 -0.004 0.000 0.755 301 L CB -0.468 41.587 42.059 -0.007 0.000 0.904 301 L HN 0.250 nan 8.230 nan 0.000 0.435 302 Q N 0.543 120.227 119.800 -0.193 0.000 2.079 302 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 302 Q C 2.149 177.881 176.000 -0.446 0.000 0.974 302 Q CA 1.620 57.134 55.803 -0.481 0.000 0.840 302 Q CB -0.242 28.115 28.738 -0.635 0.000 0.898 302 Q HN 0.421 nan 8.270 nan 0.000 0.430 303 L N -0.237 120.920 121.223 -0.111 0.000 2.046 303 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 303 L C 2.581 179.565 176.870 0.190 0.000 1.077 303 L CA 1.441 56.385 54.840 0.173 0.000 0.747 303 L CB -0.743 41.416 42.059 0.165 0.000 0.896 303 L HN 0.279 nan 8.230 nan 0.000 0.432 304 S N -0.628 115.141 115.700 0.115 0.000 2.370 304 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 304 S C 1.975 176.679 174.600 0.173 0.000 1.033 304 S CA 1.770 60.078 58.200 0.179 0.000 1.011 304 S CB -0.116 63.162 63.200 0.130 0.000 0.852 304 S HN 0.396 nan 8.310 nan 0.000 0.457 305 Q N 0.512 120.333 119.800 0.035 0.000 2.030 305 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 305 Q C 1.850 177.890 176.000 0.066 0.000 0.986 305 Q CA 2.179 57.967 55.803 -0.025 0.000 0.843 305 Q CB -0.808 27.824 28.738 -0.177 0.000 0.904 305 Q HN 0.714 nan 8.270 nan 0.000 0.420 306 W N -0.202 121.075 121.300 -0.039 0.000 2.350 306 W HA -0.166 4.494 4.660 -0.000 0.000 0.289 306 W C 2.147 178.649 176.519 -0.028 0.000 1.215 306 W CA 0.897 58.167 57.345 -0.125 0.000 1.236 306 W CB -1.202 28.162 29.460 -0.161 0.000 1.130 306 W HN 0.283 nan 8.180 nan 0.000 0.541 307 F N 1.603 121.657 119.950 0.174 0.000 2.128 307 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 307 F C 2.159 177.991 175.800 0.055 0.000 1.100 307 F CA 1.667 59.717 58.000 0.083 0.000 1.260 307 F CB -0.650 38.382 39.000 0.053 0.000 1.009 307 F HN -0.279 nan 8.300 nan 0.000 0.476 308 K N 0.258 120.490 120.400 -0.279 0.000 2.147 308 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 308 K C 1.781 178.236 176.600 -0.242 0.000 1.049 308 K CA 1.726 57.795 56.287 -0.365 0.000 0.936 308 K CB -0.266 32.157 32.500 -0.129 0.000 0.722 308 K HN 0.401 nan 8.250 nan 0.000 0.446 309 E N -0.547 119.579 120.200 -0.123 0.000 2.516 309 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 309 E C 0.861 177.400 176.600 -0.101 0.000 1.069 309 E CA 0.386 56.734 56.400 -0.086 0.000 0.876 309 E CB 0.161 29.842 29.700 -0.033 0.000 0.843 309 E HN 0.513 nan 8.360 nan 0.000 0.530 310 G N 1.470 110.184 108.800 -0.143 0.000 2.159 310 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.256 310 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.256 310 G C 0.897 175.775 174.900 -0.036 0.000 0.977 310 G CA 0.839 45.877 45.100 -0.102 0.000 0.652 310 G HN 0.266 nan 8.290 nan 0.000 0.531 311 K N -1.089 119.284 120.400 -0.045 0.000 2.067 311 K HA 0.258 4.578 4.320 -0.000 0.000 0.203 311 K C 1.114 177.801 176.600 0.146 0.000 1.048 311 K CA 0.674 56.923 56.287 -0.063 0.000 0.954 311 K CB 0.126 32.365 32.500 -0.435 0.000 0.737 311 K HN 0.331 nan 8.250 nan 0.000 0.444 312 L N 2.669 124.009 121.223 0.195 0.000 2.278 312 L HA 0.114 4.454 4.340 -0.000 0.000 0.287 312 L C -0.925 176.080 176.870 0.225 0.000 1.072 312 L CA -0.056 54.975 54.840 0.319 0.000 0.819 312 L CB 0.474 42.761 42.059 0.380 0.000 1.176 312 L HN -0.121 nan 8.230 nan 0.000 0.435 313 K N 7.023 127.501 120.400 0.130 0.000 2.227 313 K HA 0.430 4.750 4.320 -0.000 0.000 0.280 313 K C -0.672 175.902 176.600 -0.043 0.000 1.041 313 K CA -0.192 56.134 56.287 0.065 0.000 0.905 313 K CB 1.411 33.936 32.500 0.043 0.000 1.068 313 K HN 0.606 nan 8.250 nan 0.000 0.470 314 I N 3.899 124.381 120.570 -0.147 0.000 2.330 314 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 314 I C 0.106 176.044 176.117 -0.298 0.000 1.001 314 I CA -0.746 60.329 61.300 -0.375 0.000 1.193 314 I CB 0.909 38.346 38.000 -0.939 0.000 1.345 314 I HN 0.078 nan 8.210 nan 0.000 0.461 315 K N 7.002 127.274 120.400 -0.212 0.000 2.182 315 K HA 0.559 4.879 4.320 -0.000 0.000 0.262 315 K C -0.476 176.047 176.600 -0.128 0.000 0.957 315 K CA -0.517 55.689 56.287 -0.135 0.000 0.842 315 K CB 2.162 34.606 32.500 -0.093 0.000 1.099 315 K HN 0.723 nan 8.250 nan 0.000 0.438 316 E N -0.138 120.017 120.200 -0.075 0.000 2.408 316 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 316 E C -1.167 175.419 176.600 -0.023 0.000 0.935 316 E CA -0.901 55.471 56.400 -0.046 0.000 0.775 316 E CB 1.653 31.344 29.700 -0.015 0.000 1.277 316 E HN 0.185 nan 8.360 nan 0.000 0.455 317 T N 1.354 115.896 114.554 -0.019 0.000 2.833 317 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 317 T C -0.730 173.967 174.700 -0.005 0.000 1.015 317 T CA -0.563 61.529 62.100 -0.014 0.000 0.963 317 T CB 1.014 69.869 68.868 -0.022 0.000 0.955 317 T HN 0.341 nan 8.240 nan 0.000 0.449 318 V N 5.249 125.167 119.914 0.007 0.000 2.439 318 V HA 0.518 4.638 4.120 -0.000 0.000 0.282 318 V C 0.084 176.182 176.094 0.007 0.000 1.039 318 V CA -0.772 61.541 62.300 0.021 0.000 0.913 318 V CB 1.302 33.156 31.823 0.052 0.000 0.983 318 V HN 0.793 nan 8.190 nan 0.000 0.460 319 I N 4.214 124.780 120.570 -0.006 0.000 2.493 319 I HA 0.439 4.609 4.170 -0.000 0.000 0.298 319 I C -0.327 175.770 176.117 -0.034 0.000 0.998 319 I CA -0.615 60.670 61.300 -0.025 0.000 1.137 319 I CB 1.947 39.922 38.000 -0.043 0.000 1.310 319 I HN 0.574 nan 8.210 nan 0.000 0.445 320 N N 4.165 122.843 118.700 -0.036 0.000 2.438 320 N HA 0.580 5.320 4.740 -0.000 0.000 0.282 320 N C -0.166 175.303 175.510 -0.067 0.000 1.037 320 N CA -0.021 52.999 53.050 -0.050 0.000 0.942 320 N CB 1.909 40.373 38.487 -0.038 0.000 1.136 320 N HN 0.888 nan 8.380 nan 0.000 0.481 321 G N 0.661 109.408 108.800 -0.089 0.000 3.209 321 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 321 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 321 G C 0.481 175.314 174.900 -0.112 0.000 1.065 321 G CA -0.686 44.360 45.100 -0.089 0.000 0.812 321 G HN 0.479 nan 8.290 nan 0.000 0.573 322 L N 1.478 122.634 121.223 -0.110 0.000 2.127 322 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 322 L C 2.952 179.759 176.870 -0.104 0.000 1.089 322 L CA 2.949 57.713 54.840 -0.126 0.000 0.757 322 L CB -0.208 41.806 42.059 -0.075 0.000 0.899 322 L HN 0.879 nan 8.230 nan 0.000 0.434 323 E N -1.366 118.796 120.200 -0.064 0.000 2.333 323 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 323 E C 0.803 177.374 176.600 -0.048 0.000 1.007 323 E CA 1.133 57.511 56.400 -0.037 0.000 0.845 323 E CB -0.718 28.970 29.700 -0.021 0.000 0.766 323 E HN 0.585 nan 8.360 nan 0.000 0.507 324 N N 0.074 118.724 118.700 -0.083 0.000 2.268 324 N HA 0.097 4.837 4.740 -0.000 0.000 0.204 324 N C 1.191 176.612 175.510 -0.149 0.000 1.124 324 N CA -0.030 52.967 53.050 -0.087 0.000 0.838 324 N CB 0.184 38.628 38.487 -0.073 0.000 0.994 324 N HN 0.126 nan 8.380 nan 0.000 0.489 325 M N 0.041 119.496 119.600 -0.242 0.000 2.080 325 M HA -0.038 4.442 4.480 -0.000 0.000 0.260 325 M C 2.176 178.246 176.300 -0.384 0.000 1.068 325 M CA 1.182 56.215 55.300 -0.445 0.000 1.109 325 M CB -1.510 30.650 32.600 -0.734 0.000 1.342 325 M HN 0.109 nan 8.290 nan 0.000 0.405 326 G N -0.432 108.183 108.800 -0.308 0.000 2.402 326 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.216 326 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.216 326 G C 1.664 176.594 174.900 0.050 0.000 1.162 326 G CA 1.113 46.091 45.100 -0.203 0.000 0.777 326 G HN 0.550 nan 8.290 nan 0.000 0.539 327 A N 1.151 123.984 122.820 0.021 0.000 1.933 327 A HA 0.301 4.620 4.320 -0.000 0.000 0.218 327 A C 2.793 180.386 177.584 0.015 0.000 1.175 327 A CA 2.134 54.193 52.037 0.036 0.000 0.628 327 A CB -0.705 18.302 19.000 0.012 0.000 0.814 327 A HN 0.724 nan 8.150 nan 0.000 0.444 328 A N -1.194 121.610 122.820 -0.027 0.000 1.902 328 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 328 A C 2.079 179.675 177.584 0.020 0.000 1.181 328 A CA 1.507 53.526 52.037 -0.030 0.000 0.623 328 A CB -0.706 18.245 19.000 -0.082 0.000 0.818 328 A HN 0.676 nan 8.150 nan 0.000 0.443 329 F N 0.360 120.266 119.950 -0.074 0.000 2.102 329 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 329 F C 2.544 178.392 175.800 0.079 0.000 1.105 329 F CA 2.218 60.231 58.000 0.023 0.000 1.239 329 F CB -0.213 38.826 39.000 0.064 0.000 0.991 329 F HN 0.371 nan 8.300 nan 0.000 0.474 330 Q N -0.389 119.440 119.800 0.048 0.000 2.050 330 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 330 Q C 2.433 178.381 176.000 -0.087 0.000 0.980 330 Q CA 1.997 57.793 55.803 -0.013 0.000 0.840 330 Q CB -0.423 28.384 28.738 0.116 0.000 0.898 330 Q HN 0.443 nan 8.270 nan 0.000 0.424 331 S N -0.066 115.604 115.700 -0.050 0.000 2.359 331 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 331 S C 1.916 176.464 174.600 -0.087 0.000 1.035 331 S CA 1.556 59.724 58.200 -0.053 0.000 1.018 331 S CB -0.366 62.814 63.200 -0.034 0.000 0.876 331 S HN 0.551 nan 8.310 nan 0.000 0.448 332 M N 0.595 120.126 119.600 -0.115 0.000 2.117 332 M HA -0.045 4.434 4.480 -0.000 0.000 0.262 332 M C 1.779 177.986 176.300 -0.155 0.000 1.065 332 M CA 1.759 56.990 55.300 -0.116 0.000 1.114 332 M CB -0.932 31.613 32.600 -0.092 0.000 1.361 332 M HN 0.321 nan 8.290 nan 0.000 0.408 333 M N 0.496 119.930 119.600 -0.278 0.000 2.358 333 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 333 M C 1.550 177.779 176.300 -0.119 0.000 1.064 333 M CA 1.760 56.912 55.300 -0.247 0.000 1.093 333 M CB -1.655 30.712 32.600 -0.388 0.000 1.401 333 M HN 0.516 nan 8.290 nan 0.000 0.440 334 T N -3.872 110.626 114.554 -0.093 0.000 3.215 334 T HA 0.491 4.841 4.350 -0.000 0.000 0.271 334 T C 1.138 175.818 174.700 -0.034 0.000 1.012 334 T CA 0.349 62.423 62.100 -0.044 0.000 0.899 334 T CB -0.006 68.844 68.868 -0.031 0.000 1.089 334 T HN 0.538 nan 8.240 nan 0.000 0.552 335 G N 0.505 109.281 108.800 -0.040 0.000 2.143 335 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 335 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 335 G C 1.028 175.903 174.900 -0.043 0.000 0.981 335 G CA -0.061 45.019 45.100 -0.033 0.000 0.665 335 G HN 0.926 nan 8.290 nan 0.000 0.528 336 G N 0.306 109.080 108.800 -0.044 0.000 2.534 336 G HA2 0.147 4.107 3.960 -0.000 0.000 0.217 336 G HA3 0.147 4.107 3.960 -0.000 0.000 0.217 336 G C 0.743 175.619 174.900 -0.040 0.000 1.128 336 G CA 0.824 45.900 45.100 -0.040 0.000 0.784 336 G HN 0.945 nan 8.290 nan 0.000 0.542 337 N N 0.138 118.813 118.700 -0.041 0.000 2.509 337 N HA 0.379 5.118 4.740 -0.000 0.000 0.287 337 N C -1.068 174.416 175.510 -0.043 0.000 1.121 337 N CA -0.541 52.486 53.050 -0.038 0.000 0.977 337 N CB 1.994 40.461 38.487 -0.033 0.000 1.167 337 N HN -0.017 nan 8.380 nan 0.000 0.476 338 I N 0.670 121.213 120.570 -0.045 0.000 2.389 338 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 338 I C 1.017 177.100 176.117 -0.057 0.000 0.999 338 I CA -0.247 61.019 61.300 -0.056 0.000 1.129 338 I CB 1.132 39.098 38.000 -0.056 0.000 1.288 338 I HN 0.934 nan 8.210 nan 0.000 0.444 339 G N 5.575 114.336 108.800 -0.064 0.000 2.562 339 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.250 339 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.250 339 G C -0.307 174.563 174.900 -0.050 0.000 1.269 339 G CA -0.418 44.641 45.100 -0.069 0.000 0.919 339 G HN 0.669 nan 8.290 nan 0.000 0.574 340 K N 0.552 120.919 120.400 -0.055 0.000 2.339 340 K HA 0.521 4.841 4.320 -0.000 0.000 0.286 340 K C 0.403 176.992 176.600 -0.018 0.000 1.050 340 K CA 0.152 56.421 56.287 -0.030 0.000 0.956 340 K CB 1.039 33.515 32.500 -0.040 0.000 0.990 340 K HN 0.714 nan 8.250 nan 0.000 0.475 341 Q N 4.856 124.654 119.800 -0.003 0.000 2.296 341 Q HA 0.241 4.581 4.340 -0.000 0.000 0.263 341 Q C -0.876 175.125 176.000 0.003 0.000 1.026 341 Q CA 0.124 55.924 55.803 -0.004 0.000 0.912 341 Q CB 0.348 29.084 28.738 -0.003 0.000 1.198 341 Q HN 0.550 nan 8.270 nan 0.000 0.407 342 I N 4.557 125.126 120.570 -0.003 0.000 2.569 342 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 342 I C -0.791 175.327 176.117 0.003 0.000 1.028 342 I CA -0.950 60.355 61.300 0.009 0.000 1.082 342 I CB 2.013 40.022 38.000 0.016 0.000 1.264 342 I HN 0.367 nan 8.210 nan 0.000 0.429 343 V N 4.277 124.181 119.914 -0.017 0.000 2.409 343 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 343 V C -0.074 176.008 176.094 -0.021 0.000 1.020 343 V CA -0.678 61.583 62.300 -0.066 0.000 0.848 343 V CB 1.877 33.578 31.823 -0.202 0.000 0.990 343 V HN 0.898 nan 8.190 nan 0.000 0.430 344 C N 6.661 125.947 119.300 -0.023 0.000 2.394 344 C HA 0.437 4.897 4.460 -0.000 0.000 0.362 344 C C 1.508 176.358 174.990 -0.233 0.000 1.268 344 C CA -0.385 58.536 59.018 -0.161 0.000 1.828 344 C CB -0.725 26.972 27.740 -0.071 0.000 2.442 344 C HN 0.795 nan 8.230 nan 0.000 0.549 345 I N 4.366 124.738 120.570 -0.330 0.000 2.927 345 I HA 0.126 4.296 4.170 -0.000 0.000 0.268 345 I C 1.367 177.369 176.117 -0.192 0.000 1.153 345 I CA 1.056 62.220 61.300 -0.228 0.000 1.459 345 I CB -1.170 36.705 38.000 -0.208 0.000 1.149 345 I HN 0.871 nan 8.210 nan 0.000 0.443 346 S N 0.000 115.549 115.700 -0.252 0.000 2.498 346 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 346 S CA 0.000 58.098 58.200 -0.170 0.000 1.107 346 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 346 S HN 0.000 nan 8.310 nan 0.000 0.517