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 1fl5_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IRNGYTTEYS ASVKGRFTIS RDNSQSILYL QMRAEDSATY YcARDGSYAM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NKAXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NTL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.954 176.000 -0.077 0.000 1.003 1 Q CA 0.000 55.775 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 V N 2.628 122.413 119.914 -0.213 0.000 2.425 2 V HA 0.124 4.243 4.120 -0.002 0.000 0.276 2 V C 0.042 176.052 176.094 -0.140 0.000 1.017 2 V CA 0.816 62.954 62.300 -0.270 0.000 1.062 2 V CB 0.689 31.916 31.823 -0.994 0.000 0.997 2 V HN 0.186 nan 8.190 nan 0.000 0.476 3 Q N 4.585 124.399 119.800 0.023 0.000 2.394 3 Q HA 0.752 5.091 4.340 -0.002 0.000 0.273 3 Q C -1.647 174.409 176.000 0.094 0.000 1.089 3 Q CA -0.880 54.954 55.803 0.051 0.000 0.812 3 Q CB 2.798 31.553 28.738 0.030 0.000 1.353 3 Q HN 0.534 nan 8.270 nan 0.000 0.438 4 L N 1.457 122.735 121.223 0.091 0.000 2.439 4 L HA 0.550 4.889 4.340 -0.002 0.000 0.270 4 L C -1.262 175.649 176.870 0.068 0.000 0.972 4 L CA -0.514 54.372 54.840 0.077 0.000 0.836 4 L CB 2.133 44.240 42.059 0.080 0.000 1.255 4 L HN 0.345 nan 8.230 nan 0.000 0.404 5 V N 2.269 122.207 119.914 0.040 0.000 2.444 5 V HA 0.504 4.623 4.120 -0.002 0.000 0.294 5 V C -0.160 175.969 176.094 0.059 0.000 1.022 5 V CA -0.770 61.561 62.300 0.052 0.000 0.850 5 V CB 1.765 33.606 31.823 0.030 0.000 0.992 5 V HN 0.709 nan 8.190 nan 0.000 0.426 6 E N 2.636 122.893 120.200 0.095 0.000 2.232 6 E HA 0.831 5.180 4.350 -0.002 0.000 0.265 6 E C -0.338 176.324 176.600 0.104 0.000 1.001 6 E CA -0.522 55.958 56.400 0.134 0.000 0.870 6 E CB 2.084 31.904 29.700 0.200 0.000 1.175 6 E HN 0.824 nan 8.360 nan 0.000 0.407 7 S N -1.156 114.611 115.700 0.110 0.000 2.661 7 S HA 0.665 5.134 4.470 -0.002 0.000 0.268 7 S C 0.523 175.158 174.600 0.058 0.000 1.162 7 S CA -0.340 57.900 58.200 0.067 0.000 0.817 7 S CB 1.295 64.524 63.200 0.049 0.000 1.141 7 S HN 0.917 nan 8.310 nan 0.000 0.477 8 G N -0.611 108.201 108.800 0.019 0.000 2.213 8 G HA2 0.058 4.017 3.960 -0.002 0.000 0.236 8 G HA3 0.058 4.017 3.960 -0.002 0.000 0.236 8 G C 0.640 175.506 174.900 -0.057 0.000 0.991 8 G CA 0.202 45.291 45.100 -0.017 0.000 0.629 8 G HN 1.619 nan 8.290 nan 0.000 0.517 9 G N -0.325 108.451 108.800 -0.040 0.000 2.507 9 G HA2 0.812 4.771 3.960 -0.002 0.000 0.271 9 G HA3 0.812 4.771 3.960 -0.002 0.000 0.271 9 G C 0.473 175.348 174.900 -0.042 0.000 1.189 9 G CA 0.720 45.786 45.100 -0.057 0.000 0.859 9 G HN 1.641 nan 8.290 nan 0.000 0.542 10 G N -0.916 107.859 108.800 -0.042 0.000 2.336 10 G HA2 0.467 4.426 3.960 -0.002 0.000 0.286 10 G HA3 0.467 4.426 3.960 -0.002 0.000 0.286 10 G C -1.756 173.134 174.900 -0.015 0.000 1.269 10 G CA -0.625 44.458 45.100 -0.029 0.000 0.873 10 G HN 1.102 nan 8.290 nan 0.000 0.494 11 L N 0.556 121.779 121.223 -0.000 0.000 2.292 11 L HA 0.850 5.189 4.340 -0.002 0.000 0.284 11 L C -0.237 176.652 176.870 0.032 0.000 1.065 11 L CA -0.731 54.131 54.840 0.036 0.000 0.806 11 L CB 1.357 43.458 42.059 0.069 0.000 1.175 11 L HN 0.962 nan 8.230 nan 0.000 0.431 12 V N 5.150 125.090 119.914 0.042 0.000 2.851 12 V HA 0.411 4.530 4.120 -0.002 0.000 0.307 12 V C -0.698 175.422 176.094 0.042 0.000 1.129 12 V CA -0.723 61.590 62.300 0.022 0.000 0.932 12 V CB 2.161 33.973 31.823 -0.018 0.000 1.024 12 V HN 0.854 nan 8.190 nan 0.000 0.426 13 Q N 5.236 125.056 119.800 0.033 0.000 2.428 13 Q HA 0.241 4.580 4.340 -0.002 0.000 0.276 13 Q C -2.349 173.668 176.000 0.029 0.000 1.059 13 Q CA -1.157 54.666 55.803 0.034 0.000 0.923 13 Q CB 0.217 28.966 28.738 0.019 0.000 1.283 13 Q HN 0.539 nan 8.270 nan 0.000 0.447 14 P HA 0.016 nan 4.420 nan 0.000 0.269 14 P C 0.509 177.820 177.300 0.019 0.000 1.215 14 P CA 0.782 63.901 63.100 0.032 0.000 0.780 14 P CB 0.378 32.098 31.700 0.034 0.000 0.898 15 G N 0.611 109.423 108.800 0.020 0.000 2.189 15 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.267 15 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.267 15 G C 0.682 175.580 174.900 -0.004 0.000 0.975 15 G CA 0.132 45.238 45.100 0.010 0.000 0.644 15 G HN 0.883 nan 8.290 nan 0.000 0.537 16 G N -0.896 107.899 108.800 -0.008 0.000 2.525 16 G HA2 0.645 4.604 3.960 -0.002 0.000 0.287 16 G HA3 0.645 4.604 3.960 -0.002 0.000 0.287 16 G C -0.062 174.806 174.900 -0.054 0.000 1.350 16 G CA 0.591 45.674 45.100 -0.028 0.000 1.039 16 G HN 0.852 nan 8.290 nan 0.000 0.513 17 S N -1.608 114.046 115.700 -0.077 0.000 2.599 17 S HA 0.743 5.212 4.470 -0.002 0.000 0.294 17 S C -1.360 173.152 174.600 -0.147 0.000 1.094 17 S CA -0.342 57.784 58.200 -0.122 0.000 0.931 17 S CB 1.852 64.984 63.200 -0.113 0.000 1.093 17 S HN 0.556 nan 8.310 nan 0.000 0.488 18 L N 1.622 122.717 121.223 -0.213 0.000 2.556 18 L HA 0.567 4.906 4.340 -0.002 0.000 0.257 18 L C -1.199 175.503 176.870 -0.280 0.000 0.955 18 L CA -0.271 54.436 54.840 -0.222 0.000 0.850 18 L CB 2.015 43.932 42.059 -0.236 0.000 1.398 18 L HN 0.705 nan 8.230 nan 0.000 0.412 19 R N 3.987 124.353 120.500 -0.222 0.000 2.409 19 R HA 0.708 5.047 4.340 -0.002 0.000 0.313 19 R C -1.640 174.563 176.300 -0.162 0.000 0.953 19 R CA -0.587 55.382 56.100 -0.217 0.000 0.849 19 R CB 0.971 31.166 30.300 -0.175 0.000 1.171 19 R HN 0.700 nan 8.270 nan 0.000 0.458 20 L N 2.974 124.055 121.223 -0.237 0.000 2.357 20 L HA 0.461 4.800 4.340 -0.002 0.000 0.273 20 L C 0.173 177.113 176.870 0.116 0.000 1.080 20 L CA -0.543 54.206 54.840 -0.152 0.000 0.803 20 L CB 1.782 43.584 42.059 -0.428 0.000 1.174 20 L HN 0.750 nan 8.230 nan 0.000 0.443 21 S N 0.835 116.680 115.700 0.242 0.000 2.570 21 S HA 0.592 5.061 4.470 -0.002 0.000 0.286 21 S C -0.948 173.810 174.600 0.262 0.000 1.099 21 S CA -0.804 57.559 58.200 0.271 0.000 0.913 21 S CB 2.022 65.350 63.200 0.214 0.000 1.085 21 S HN 0.735 nan 8.310 nan 0.000 0.480 22 c N 2.767 121.434 118.600 0.110 0.000 2.660 22 c HA 0.782 5.351 4.570 -0.002 0.000 0.336 22 c C 0.173 174.204 174.090 -0.098 0.000 1.058 22 c CA -0.048 56.297 56.329 0.026 0.000 1.368 22 c CB -0.614 41.849 42.510 -0.078 0.000 1.884 22 c HN 1.228 nan 8.230 nan 0.000 0.454 23 A N 5.036 127.799 122.820 -0.095 0.000 2.354 23 A HA 0.689 5.008 4.320 -0.002 0.000 0.281 23 A C 0.590 178.087 177.584 -0.145 0.000 1.174 23 A CA 0.357 52.297 52.037 -0.163 0.000 0.828 23 A CB 0.339 19.270 19.000 -0.115 0.000 1.099 23 A HN 1.281 nan 8.150 nan 0.000 0.516 24 T N -0.060 114.346 114.554 -0.245 0.000 2.950 24 T HA 0.856 5.205 4.350 -0.002 0.000 0.288 24 T C -0.077 174.467 174.700 -0.260 0.000 1.035 24 T CA 0.032 62.031 62.100 -0.168 0.000 1.028 24 T CB 1.493 70.309 68.868 -0.086 0.000 1.109 24 T HN 1.760 nan 8.240 nan 0.000 0.514 25 S N -1.223 114.373 115.700 -0.175 0.000 2.587 25 S HA 0.674 5.143 4.470 -0.002 0.000 0.269 25 S C 0.591 175.140 174.600 -0.084 0.000 1.154 25 S CA -0.180 57.899 58.200 -0.201 0.000 0.824 25 S CB 0.894 64.024 63.200 -0.116 0.000 1.118 25 S HN 2.450 nan 8.310 nan 0.000 0.462 26 G N 0.125 108.875 108.800 -0.084 0.000 2.157 26 G HA2 0.012 3.971 3.960 -0.002 0.000 0.248 26 G HA3 0.012 3.971 3.960 -0.002 0.000 0.248 26 G C -0.202 174.791 174.900 0.154 0.000 0.979 26 G CA 0.648 45.765 45.100 0.029 0.000 0.650 26 G HN 2.093 nan 8.290 nan 0.000 0.529 27 F N -2.711 117.215 119.950 -0.041 0.000 2.773 27 F HA 0.684 5.210 4.527 -0.002 0.000 0.314 27 F C -0.226 175.645 175.800 0.119 0.000 1.160 27 F CA -0.966 57.045 58.000 0.018 0.000 0.920 27 F CB 0.403 39.362 39.000 -0.069 0.000 1.323 27 F HN 0.016 nan 8.300 nan 0.000 0.457 28 T N 3.421 118.153 114.554 0.297 0.000 2.848 28 T HA 0.091 4.440 4.350 -0.002 0.000 0.283 28 T C 0.729 175.629 174.700 0.333 0.000 0.919 28 T CA 0.072 62.297 62.100 0.207 0.000 1.071 28 T CB -0.391 68.592 68.868 0.192 0.000 0.912 28 T HN 0.572 nan 8.240 nan 0.000 0.570 29 F N 4.043 123.922 119.950 -0.118 0.000 2.065 29 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 29 F C 2.701 178.632 175.800 0.219 0.000 1.112 29 F CA 2.359 60.333 58.000 -0.044 0.000 1.212 29 F CB -0.879 37.994 39.000 -0.211 0.000 0.975 29 F HN 0.603 nan 8.300 nan 0.000 0.476 30 T N -2.759 111.889 114.554 0.158 0.000 2.946 30 T HA -0.192 4.157 4.350 -0.002 0.000 0.271 30 T C 1.621 176.376 174.700 0.091 0.000 1.104 30 T CA 1.480 63.662 62.100 0.135 0.000 1.114 30 T CB -0.624 68.383 68.868 0.232 0.000 0.867 30 T HN 0.237 nan 8.240 nan 0.000 0.513 31 D N 0.258 120.704 120.400 0.077 0.000 2.269 31 D HA 0.097 4.736 4.640 -0.002 0.000 0.208 31 D C -0.259 175.909 176.300 -0.220 0.000 0.963 31 D CA 0.659 54.593 54.000 -0.110 0.000 0.864 31 D CB 0.001 40.653 40.800 -0.247 0.000 0.936 31 D HN 0.533 nan 8.370 nan 0.000 0.505 32 Y N -0.914 119.410 120.300 0.041 0.000 2.446 32 Y HA 0.294 4.843 4.550 -0.002 0.000 0.338 32 Y C 0.040 175.981 175.900 0.068 0.000 1.055 32 Y CA -1.205 56.919 58.100 0.040 0.000 1.101 32 Y CB 0.755 39.232 38.460 0.029 0.000 1.221 32 Y HN -0.218 nan 8.280 nan 0.000 0.460 33 Y N 2.411 122.707 120.300 -0.006 0.000 2.397 33 Y HA 0.288 4.837 4.550 -0.002 0.000 0.335 33 Y C 0.101 175.972 175.900 -0.048 0.000 1.213 33 Y CA -0.746 57.293 58.100 -0.103 0.000 1.391 33 Y CB 0.536 38.828 38.460 -0.279 0.000 1.293 33 Y HN 0.318 nan 8.280 nan 0.000 0.557 34 M N 1.939 121.610 119.600 0.118 0.000 2.464 34 M HA 0.423 4.902 4.480 -0.002 0.000 0.308 34 M C -0.727 175.607 176.300 0.056 0.000 1.127 34 M CA -0.611 54.705 55.300 0.027 0.000 0.913 34 M CB 2.130 34.722 32.600 -0.013 0.000 1.689 34 M HN 0.512 nan 8.290 nan 0.000 0.445 35 S N 0.915 116.570 115.700 -0.075 0.000 2.638 35 S HA 0.761 5.230 4.470 -0.002 0.000 0.302 35 S C -1.691 172.754 174.600 -0.258 0.000 1.096 35 S CA -0.721 57.464 58.200 -0.025 0.000 0.953 35 S CB 1.773 65.061 63.200 0.146 0.000 1.107 35 S HN 0.652 nan 8.310 nan 0.000 0.503 36 W N 0.738 122.003 121.300 -0.059 0.000 2.656 36 W HA 0.698 5.357 4.660 -0.002 0.000 0.327 36 W C -1.072 175.435 176.519 -0.021 0.000 1.041 36 W CA -0.532 56.825 57.345 0.021 0.000 1.229 36 W CB 1.506 31.024 29.460 0.097 0.000 1.397 36 W HN 0.365 nan 8.180 nan 0.000 0.479 37 V N 3.715 123.859 119.914 0.385 0.000 2.876 37 V HA 0.664 4.783 4.120 -0.002 0.000 0.312 37 V C -0.324 175.976 176.094 0.343 0.000 1.085 37 V CA -1.302 61.205 62.300 0.345 0.000 0.945 37 V CB 2.107 34.194 31.823 0.440 0.000 1.017 37 V HN 0.609 nan 8.190 nan 0.000 0.428 38 R N 2.475 123.074 120.500 0.164 0.000 2.867 38 R HA 0.828 5.167 4.340 -0.002 0.000 0.268 38 R C -1.214 175.107 176.300 0.034 0.000 1.014 38 R CA -0.956 55.082 56.100 -0.103 0.000 0.946 38 R CB 2.307 32.214 30.300 -0.656 0.000 1.208 38 R HN 0.623 nan 8.270 nan 0.000 0.477 39 Q N 1.609 121.401 119.800 -0.012 0.000 2.350 39 Q HA 0.409 4.748 4.340 -0.002 0.000 0.255 39 Q C -2.683 173.329 176.000 0.019 0.000 0.951 39 Q CA -2.072 53.774 55.803 0.071 0.000 0.751 39 Q CB 2.731 31.594 28.738 0.208 0.000 1.296 39 Q HN 0.456 nan 8.270 nan 0.000 0.453 40 P HA 0.214 nan 4.420 nan 0.000 0.274 40 P C -2.588 174.743 177.300 0.052 0.000 1.231 40 P CA -1.235 61.886 63.100 0.035 0.000 0.790 40 P CB 0.226 31.953 31.700 0.045 0.000 0.951 41 P HA 0.005 nan 4.420 nan 0.000 0.261 41 P C 0.971 178.308 177.300 0.061 0.000 1.183 41 P CA 1.492 64.627 63.100 0.058 0.000 0.761 41 P CB -0.152 31.584 31.700 0.060 0.000 0.785 42 G N 1.875 110.709 108.800 0.057 0.000 2.168 42 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.263 42 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.263 42 G C 0.174 175.103 174.900 0.049 0.000 0.977 42 G CA 0.240 45.371 45.100 0.053 0.000 0.659 42 G HN 0.539 nan 8.290 nan 0.000 0.533 43 K N -0.360 120.071 120.400 0.052 0.000 2.331 43 K HA 0.801 5.120 4.320 -0.002 0.000 0.238 43 K C 0.491 177.122 176.600 0.052 0.000 1.058 43 K CA -0.422 55.895 56.287 0.049 0.000 0.871 43 K CB 1.588 34.118 32.500 0.050 0.000 1.292 43 K HN 0.459 nan 8.250 nan 0.000 0.470 44 A N 1.023 123.874 122.820 0.051 0.000 2.386 44 A HA 0.296 4.615 4.320 -0.002 0.000 0.248 44 A C -0.013 177.617 177.584 0.077 0.000 1.082 44 A CA -0.385 51.686 52.037 0.056 0.000 0.789 44 A CB -0.143 18.888 19.000 0.052 0.000 1.025 44 A HN 0.580 nan 8.150 nan 0.000 0.490 45 L N 0.989 122.266 121.223 0.090 0.000 2.485 45 L HA 0.191 4.530 4.340 -0.002 0.000 0.275 45 L C 0.785 177.751 176.870 0.161 0.000 1.207 45 L CA 0.477 55.400 54.840 0.139 0.000 0.855 45 L CB 0.290 42.437 42.059 0.145 0.000 1.114 45 L HN 0.809 nan 8.230 nan 0.000 0.485 46 E N 2.483 122.794 120.200 0.186 0.000 2.241 46 E HA 0.123 4.472 4.350 -0.002 0.000 0.263 46 E C -1.520 175.247 176.600 0.279 0.000 0.882 46 E CA -0.811 55.708 56.400 0.198 0.000 0.769 46 E CB 1.211 30.985 29.700 0.124 0.000 1.185 46 E HN 0.472 nan 8.360 nan 0.000 0.415 47 W N 6.188 127.563 121.300 0.124 0.000 2.216 47 W HA 0.154 4.813 4.660 -0.002 0.000 0.326 47 W C -0.243 176.358 176.519 0.136 0.000 1.319 47 W CA 0.050 57.480 57.345 0.142 0.000 1.213 47 W CB 0.586 30.116 29.460 0.116 0.000 1.171 47 W HN 0.655 nan 8.180 nan 0.000 0.557 48 L N 5.120 126.112 121.223 -0.386 0.000 2.500 48 L HA 0.495 4.834 4.340 -0.002 0.000 0.219 48 L C 1.163 177.557 176.870 -0.793 0.000 1.057 48 L CA 0.566 55.208 54.840 -0.330 0.000 0.854 48 L CB -0.374 41.696 42.059 0.017 0.000 1.078 48 L HN 0.686 nan 8.230 nan 0.000 0.480 49 G N 0.069 107.892 108.800 -1.629 0.000 2.356 49 G HA2 0.283 4.242 3.960 -0.002 0.000 0.300 49 G HA3 0.283 4.242 3.960 -0.002 0.000 0.300 49 G C -1.889 172.584 174.900 -0.710 0.000 1.331 49 G CA -0.483 43.642 45.100 -1.625 0.000 0.905 49 G HN -0.078 nan 8.290 nan 0.000 0.587 50 F N -1.206 118.614 119.950 -0.217 0.000 2.650 50 F HA 0.919 5.445 4.527 -0.002 0.000 0.320 50 F C -0.974 174.794 175.800 -0.052 0.000 1.091 50 F CA -2.492 55.524 58.000 0.028 0.000 0.962 50 F CB 1.617 40.796 39.000 0.297 0.000 1.363 50 F HN 0.675 nan 8.300 nan 0.000 0.482 51 I N 2.053 122.876 120.570 0.422 0.000 2.498 51 I HA 0.508 4.677 4.170 -0.002 0.000 0.290 51 I C 0.044 176.159 176.117 -0.004 0.000 1.032 51 I CA -0.657 60.775 61.300 0.221 0.000 1.073 51 I CB 1.874 39.975 38.000 0.169 0.000 1.251 51 I HN 0.763 nan 8.210 nan 0.000 0.426 52 R N 3.877 124.240 120.500 -0.228 0.000 0.907 52 R HA 0.280 4.619 4.340 -0.002 0.000 0.051 52 R C 0.406 176.490 176.300 -0.360 0.000 0.449 52 R CA 0.077 55.683 56.100 -0.823 0.000 2.146 52 R CB -0.116 29.682 30.300 -0.836 0.000 0.497 52 R HN 0.770 nan 8.270 nan 0.000 0.796 53 N N -0.651 117.913 118.700 -0.226 0.000 2.850 53 N HA -0.161 4.578 4.740 -0.002 0.000 0.249 53 N C 0.324 175.703 175.510 -0.217 0.000 1.060 53 N CA 0.788 53.728 53.050 -0.182 0.000 0.825 53 N CB -1.124 37.264 38.487 -0.165 0.000 1.132 53 N HN 0.889 nan 8.380 nan 0.000 0.564 54 G N 0.008 108.611 108.800 -0.328 0.000 2.187 54 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.261 54 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.261 54 G C 0.272 175.098 174.900 -0.124 0.000 1.000 54 G CA 0.855 45.806 45.100 -0.248 0.000 0.718 54 G HN 0.581 nan 8.290 nan 0.000 0.519 55 Y N -1.568 118.697 120.300 -0.059 0.000 3.825 55 Y HA -0.282 4.267 4.550 -0.002 0.000 0.221 55 Y C 1.732 177.617 175.900 -0.024 0.000 1.195 55 Y CA 1.498 59.563 58.100 -0.059 0.000 1.699 55 Y CB -2.878 35.575 38.460 -0.012 0.000 1.531 55 Y HN 1.093 nan 8.280 nan 0.000 0.640 56 T N -1.824 112.764 114.554 0.056 0.000 2.860 56 T HA 0.534 4.883 4.350 -0.002 0.000 0.299 56 T C 0.675 175.428 174.700 0.089 0.000 1.045 56 T CA -0.101 62.044 62.100 0.076 0.000 1.071 56 T CB 2.072 70.972 68.868 0.053 0.000 0.985 56 T HN 0.482 nan 8.240 nan 0.000 0.537 57 T N -0.771 113.829 114.554 0.076 0.000 2.950 57 T HA 0.740 5.089 4.350 -0.002 0.000 0.288 57 T C -1.006 173.581 174.700 -0.189 0.000 1.035 57 T CA -1.005 61.070 62.100 -0.042 0.000 1.028 57 T CB 1.862 70.695 68.868 -0.059 0.000 1.109 57 T HN 0.668 nan 8.240 nan 0.000 0.514 58 E N 0.242 120.094 120.200 -0.579 0.000 2.356 58 E HA 0.502 4.851 4.350 -0.002 0.000 0.275 58 E C -1.681 174.385 176.600 -0.889 0.000 0.904 58 E CA -0.520 55.540 56.400 -0.567 0.000 0.757 58 E CB 2.405 31.702 29.700 -0.671 0.000 1.232 58 E HN 0.764 nan 8.360 nan 0.000 0.442 59 Y N -0.621 119.627 120.300 -0.085 0.000 2.581 59 Y HA 0.320 4.869 4.550 -0.002 0.000 0.345 59 Y C 0.679 176.613 175.900 0.057 0.000 1.036 59 Y CA -0.842 57.188 58.100 -0.117 0.000 1.042 59 Y CB 1.701 40.115 38.460 -0.075 0.000 1.289 59 Y HN 0.420 nan 8.280 nan 0.000 0.471 60 S N 0.103 115.914 115.700 0.187 0.000 2.632 60 S HA 0.528 4.997 4.470 -0.002 0.000 0.267 60 S C 1.031 175.715 174.600 0.141 0.000 1.276 60 S CA -0.196 58.161 58.200 0.262 0.000 0.998 60 S CB 1.394 64.728 63.200 0.224 0.000 0.953 60 S HN 0.896 nan 8.310 nan 0.000 0.547 61 A N 1.306 124.193 122.820 0.110 0.000 2.015 61 A HA 0.005 4.324 4.320 -0.002 0.000 0.219 61 A C 2.242 179.826 177.584 0.000 0.000 1.163 61 A CA 1.405 53.474 52.037 0.053 0.000 0.646 61 A CB -1.369 17.661 19.000 0.050 0.000 0.806 61 A HN 1.236 nan 8.150 nan 0.000 0.448 62 S N -0.614 115.080 115.700 -0.011 0.000 2.555 62 S HA 0.053 4.522 4.470 -0.002 0.000 0.230 62 S C 1.113 175.598 174.600 -0.193 0.000 0.978 62 S CA 1.065 59.221 58.200 -0.073 0.000 0.934 62 S CB -0.312 62.859 63.200 -0.049 0.000 0.766 62 S HN 1.176 nan 8.310 nan 0.000 0.533 63 V N -3.557 116.224 119.914 -0.222 0.000 3.392 63 V HA 0.442 4.561 4.120 -0.002 0.000 0.285 63 V C 0.217 176.130 176.094 -0.303 0.000 1.582 63 V CA -0.614 61.423 62.300 -0.439 0.000 1.034 63 V CB -0.634 30.753 31.823 -0.727 0.000 0.846 63 V HN 0.247 nan 8.190 nan 0.000 0.431 64 K N 1.550 121.843 120.400 -0.178 0.000 2.484 64 K HA 0.402 4.721 4.320 -0.002 0.000 0.280 64 K C 1.371 177.854 176.600 -0.195 0.000 1.013 64 K CA 1.477 57.639 56.287 -0.208 0.000 1.029 64 K CB 0.254 32.731 32.500 -0.037 0.000 0.902 64 K HN 0.878 nan 8.250 nan 0.000 0.481 65 G N 3.999 112.650 108.800 -0.248 0.000 2.284 65 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.230 65 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.230 65 G C 0.989 175.828 174.900 -0.101 0.000 1.021 65 G CA 0.355 45.371 45.100 -0.141 0.000 0.619 65 G HN 0.693 nan 8.290 nan 0.000 0.510 66 R N -1.089 119.364 120.500 -0.078 0.000 2.164 66 R HA 0.377 4.716 4.340 -0.002 0.000 0.198 66 R C 0.230 176.680 176.300 0.250 0.000 1.028 66 R CA 0.336 56.482 56.100 0.078 0.000 1.083 66 R CB 0.234 30.608 30.300 0.124 0.000 1.026 66 R HN 0.264 nan 8.270 nan 0.000 0.514 67 F N 1.149 120.964 119.950 -0.226 0.000 2.421 67 F HA 0.360 4.886 4.527 -0.001 0.000 0.337 67 F C 0.232 175.859 175.800 -0.287 0.000 1.105 67 F CA -0.818 57.056 58.000 -0.210 0.000 1.049 67 F CB 1.843 40.761 39.000 -0.136 0.000 1.139 67 F HN -0.281 nan 8.300 nan 0.000 0.479 68 T N 4.778 119.334 114.554 0.002 0.000 2.841 68 T HA 0.594 4.943 4.350 -0.002 0.000 0.285 68 T C -0.171 174.634 174.700 0.174 0.000 0.991 68 T CA -0.415 61.725 62.100 0.065 0.000 0.966 68 T CB 1.038 69.912 68.868 0.009 0.000 0.962 68 T HN 0.252 nan 8.240 nan 0.000 0.438 69 I N 3.322 124.116 120.570 0.374 0.000 2.385 69 I HA 0.588 4.757 4.170 -0.002 0.000 0.294 69 I C 0.480 176.759 176.117 0.271 0.000 0.988 69 I CA -0.264 61.218 61.300 0.302 0.000 1.265 69 I CB 1.468 39.658 38.000 0.317 0.000 1.388 69 I HN 0.734 nan 8.210 nan 0.000 0.480 70 S N 6.044 121.925 115.700 0.301 0.000 2.625 70 S HA 0.785 5.254 4.470 -0.002 0.000 0.271 70 S C -1.010 173.790 174.600 0.334 0.000 1.161 70 S CA -1.122 57.241 58.200 0.271 0.000 0.820 70 S CB 2.463 65.796 63.200 0.223 0.000 1.137 70 S HN 0.755 nan 8.310 nan 0.000 0.470 71 R N 0.134 120.780 120.500 0.243 0.000 2.651 71 R HA 0.579 4.918 4.340 -0.002 0.000 0.278 71 R C -2.084 174.319 176.300 0.171 0.000 1.010 71 R CA -0.662 55.572 56.100 0.224 0.000 0.896 71 R CB 1.551 31.959 30.300 0.180 0.000 1.211 71 R HN 0.602 nan 8.270 nan 0.000 0.456 72 D N 2.265 122.765 120.400 0.166 0.000 2.485 72 D HA 0.147 4.786 4.640 -0.002 0.000 0.221 72 D C -0.107 176.221 176.300 0.046 0.000 1.112 72 D CA -0.397 53.671 54.000 0.113 0.000 0.911 72 D CB 0.757 41.652 40.800 0.157 0.000 1.019 72 D HN 0.489 nan 8.370 nan 0.000 0.516 73 N N 1.144 119.879 118.700 0.059 0.000 2.223 73 N HA -0.178 4.561 4.740 -0.002 0.000 0.185 73 N C 1.810 177.346 175.510 0.043 0.000 1.016 73 N CA 1.071 54.195 53.050 0.123 0.000 0.863 73 N CB -0.006 38.481 38.487 -0.000 0.000 0.983 73 N HN 0.480 nan 8.380 nan 0.000 0.429 74 S N 0.462 116.163 115.700 0.002 0.000 2.402 74 S HA -0.098 4.371 4.470 -0.002 0.000 0.229 74 S C 1.562 176.122 174.600 -0.068 0.000 1.021 74 S CA 0.829 59.019 58.200 -0.017 0.000 0.974 74 S CB -0.201 62.995 63.200 -0.007 0.000 0.800 74 S HN 0.372 nan 8.310 nan 0.000 0.484 75 Q N 1.237 120.972 119.800 -0.108 0.000 2.282 75 Q HA 0.234 4.573 4.340 -0.002 0.000 0.206 75 Q C 0.183 175.977 176.000 -0.344 0.000 0.878 75 Q CA 0.331 56.033 55.803 -0.168 0.000 0.944 75 Q CB 0.561 29.231 28.738 -0.114 0.000 1.100 75 Q HN 0.798 nan 8.270 nan 0.000 0.509 76 S N 0.085 115.486 115.700 -0.499 0.000 3.550 76 S HA -0.192 4.277 4.470 -0.002 0.000 0.372 76 S C -0.088 173.718 174.600 -1.323 0.000 0.966 76 S CA 0.374 57.808 58.200 -1.275 0.000 1.229 76 S CB -2.362 60.232 63.200 -1.009 0.000 0.917 76 S HN 0.390 nan 8.310 nan 0.000 0.496 77 I N 0.941 121.015 120.570 -0.826 0.000 2.474 77 I HA 0.637 4.806 4.170 -0.002 0.000 0.294 77 I C -0.008 175.851 176.117 -0.430 0.000 1.005 77 I CA -1.168 59.774 61.300 -0.597 0.000 1.113 77 I CB 1.747 39.429 38.000 -0.530 0.000 1.289 77 I HN 0.408 nan 8.210 nan 0.000 0.436 78 L N 6.915 127.985 121.223 -0.254 0.000 2.325 78 L HA 0.557 4.896 4.340 -0.002 0.000 0.278 78 L C -1.487 175.372 176.870 -0.018 0.000 1.023 78 L CA 0.023 54.883 54.840 0.033 0.000 0.811 78 L CB 1.060 43.219 42.059 0.165 0.000 1.249 78 L HN 0.301 nan 8.230 nan 0.000 0.431 79 Y N 4.314 124.867 120.300 0.422 0.000 2.562 79 Y HA 0.712 5.261 4.550 -0.002 0.000 0.343 79 Y C -0.908 175.085 175.900 0.154 0.000 1.025 79 Y CA -0.910 57.364 58.100 0.290 0.000 1.082 79 Y CB 1.958 40.480 38.460 0.103 0.000 1.264 79 Y HN 0.520 nan 8.280 nan 0.000 0.478 80 L N 2.494 123.642 121.223 -0.125 0.000 2.457 80 L HA 0.486 4.825 4.340 -0.002 0.000 0.266 80 L C -1.243 175.362 176.870 -0.443 0.000 0.979 80 L CA -0.575 53.921 54.840 -0.574 0.000 0.857 80 L CB 1.449 42.590 42.059 -1.529 0.000 1.213 80 L HN 0.647 nan 8.230 nan 0.000 0.418 81 Q N 4.523 124.144 119.800 -0.298 0.000 2.296 81 Q HA 0.647 4.986 4.340 -0.002 0.000 0.257 81 Q C -0.866 174.845 176.000 -0.481 0.000 0.942 81 Q CA 0.233 55.844 55.803 -0.319 0.000 0.939 81 Q CB 1.117 29.739 28.738 -0.194 0.000 1.198 81 Q HN 0.755 nan 8.270 nan 0.000 0.429 82 M N 2.603 121.817 119.600 -0.643 0.000 2.623 82 M HA 0.688 5.167 4.480 -0.002 0.000 0.251 82 M C -0.442 175.588 176.300 -0.449 0.000 1.009 82 M CA -0.805 53.914 55.300 -0.967 0.000 1.155 82 M CB 1.197 33.010 32.600 -1.312 0.000 1.428 82 M HN 0.658 nan 8.290 nan 0.000 0.640 83 R N -1.623 118.943 120.500 0.110 0.000 4.280 83 R HA -0.079 4.260 4.340 -0.002 0.000 0.275 83 R C 0.054 176.413 176.300 0.099 0.000 0.326 83 R CA 0.092 56.243 56.100 0.085 0.000 0.941 83 R CB -1.356 28.987 30.300 0.072 0.000 1.245 83 R HN 0.852 nan 8.270 nan 0.000 0.427 84 A N 1.139 124.010 122.820 0.085 0.000 1.929 84 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 84 A C 1.659 179.306 177.584 0.105 0.000 1.176 84 A CA 1.766 53.861 52.037 0.096 0.000 0.628 84 A CB -0.646 18.402 19.000 0.080 0.000 0.816 84 A HN 0.697 nan 8.150 nan 0.000 0.444 85 E N -0.314 119.940 120.200 0.089 0.000 2.515 85 E HA -0.137 4.212 4.350 -0.002 0.000 0.201 85 E C -0.045 176.624 176.600 0.115 0.000 1.071 85 E CA 0.895 57.346 56.400 0.086 0.000 0.880 85 E CB -0.238 29.497 29.700 0.058 0.000 0.828 85 E HN 0.444 nan 8.360 nan 0.000 0.540 86 D N 1.081 121.578 120.400 0.162 0.000 2.340 86 D HA 0.047 4.686 4.640 -0.002 0.000 0.220 86 D C -0.137 176.347 176.300 0.306 0.000 1.039 86 D CA 0.199 54.361 54.000 0.270 0.000 0.866 86 D CB 0.365 41.374 40.800 0.349 0.000 0.913 86 D HN 0.000 nan 8.370 nan 0.000 0.523 87 S N 0.614 116.437 115.700 0.206 0.000 2.531 87 S HA 0.526 4.995 4.470 -0.002 0.000 0.279 87 S C 0.332 175.031 174.600 0.165 0.000 1.305 87 S CA -0.268 58.048 58.200 0.193 0.000 1.058 87 S CB 1.277 64.566 63.200 0.148 0.000 0.899 87 S HN 0.365 nan 8.310 nan 0.000 0.493 88 A N 2.942 125.872 122.820 0.182 0.000 2.402 88 A HA 0.557 4.876 4.320 -0.002 0.000 0.295 88 A C -0.749 176.867 177.584 0.053 0.000 1.001 88 A CA -0.964 51.102 52.037 0.048 0.000 0.592 88 A CB 0.255 19.193 19.000 -0.103 0.000 1.404 88 A HN 0.509 nan 8.150 nan 0.000 0.493 89 T N 1.434 115.952 114.554 -0.060 0.000 2.767 89 T HA 0.579 4.928 4.350 -0.002 0.000 0.288 89 T C -1.180 173.357 174.700 -0.271 0.000 0.963 89 T CA 0.535 62.566 62.100 -0.114 0.000 1.019 89 T CB -0.115 68.643 68.868 -0.183 0.000 0.923 89 T HN 0.337 nan 8.240 nan 0.000 0.468 90 Y N 2.383 122.596 120.300 -0.145 0.000 2.330 90 Y HA 0.488 5.037 4.550 -0.002 0.000 0.336 90 Y C -0.336 175.557 175.900 -0.011 0.000 1.036 90 Y CA -0.908 57.217 58.100 0.041 0.000 1.125 90 Y CB 0.874 39.415 38.460 0.135 0.000 1.194 90 Y HN 0.562 nan 8.280 nan 0.000 0.469 91 Y N 1.614 122.212 120.300 0.496 0.000 2.446 91 Y HA 0.540 5.089 4.550 -0.002 0.000 0.345 91 Y C 0.021 176.042 175.900 0.202 0.000 0.984 91 Y CA -1.465 56.872 58.100 0.394 0.000 1.058 91 Y CB 1.326 40.077 38.460 0.485 0.000 1.220 91 Y HN 0.705 nan 8.280 nan 0.000 0.455 92 c N 0.658 119.244 118.600 -0.023 0.000 2.365 92 c HA 1.025 5.594 4.570 -0.002 0.000 0.349 92 c C -0.018 173.837 174.090 -0.393 0.000 1.191 92 c CA -0.850 55.081 56.329 -0.663 0.000 2.114 92 c CB 0.455 42.274 42.510 -1.153 0.000 2.367 92 c HN 1.022 nan 8.230 nan 0.000 0.530 93 A N 1.960 124.460 122.820 -0.533 0.000 2.486 93 A HA 0.798 5.117 4.320 -0.002 0.000 0.300 93 A C -0.612 176.728 177.584 -0.407 0.000 1.048 93 A CA -0.645 51.016 52.037 -0.627 0.000 0.696 93 A CB 1.078 19.308 19.000 -1.285 0.000 1.278 93 A HN 1.058 nan 8.150 nan 0.000 0.405 94 R N 1.113 121.405 120.500 -0.345 0.000 2.357 94 R HA 0.326 4.665 4.340 -0.002 0.000 0.296 94 R C -1.294 174.841 176.300 -0.275 0.000 1.052 94 R CA -0.396 55.515 56.100 -0.315 0.000 0.988 94 R CB 0.539 30.487 30.300 -0.587 0.000 1.025 94 R HN 0.612 nan 8.270 nan 0.000 0.469 95 D N 3.668 123.984 120.400 -0.140 0.000 2.896 95 D HA 0.201 4.840 4.640 -0.002 0.000 0.240 95 D C 0.162 176.446 176.300 -0.027 0.000 1.193 95 D CA 0.177 54.127 54.000 -0.083 0.000 0.983 95 D CB 0.856 41.637 40.800 -0.033 0.000 1.074 95 D HN 0.669 nan 8.370 nan 0.000 0.496 96 G N -1.136 107.602 108.800 -0.103 0.000 2.613 96 G HA2 0.362 4.321 3.960 -0.002 0.000 0.303 96 G HA3 0.362 4.321 3.960 -0.002 0.000 0.303 96 G C 0.406 175.261 174.900 -0.075 0.000 1.312 96 G CA -0.684 44.413 45.100 -0.006 0.000 1.036 96 G HN 0.094 nan 8.290 nan 0.000 0.513 97 S N -1.411 114.221 115.700 -0.114 0.000 3.521 97 S HA -0.240 4.229 4.470 -0.002 0.000 0.362 97 S C 0.110 174.682 174.600 -0.047 0.000 1.044 97 S CA 1.405 59.529 58.200 -0.127 0.000 1.091 97 S CB -1.688 61.492 63.200 -0.034 0.000 0.908 97 S HN 1.292 nan 8.310 nan 0.000 0.473 98 Y N -3.663 116.619 120.300 -0.031 0.000 3.825 98 Y HA -0.185 4.364 4.550 -0.002 0.000 0.221 98 Y C 0.843 176.705 175.900 -0.063 0.000 1.195 98 Y CA 1.344 59.404 58.100 -0.067 0.000 1.699 98 Y CB -2.008 36.417 38.460 -0.057 0.000 1.531 98 Y HN 0.968 nan 8.280 nan 0.000 0.640 99 A N -1.121 121.718 122.820 0.031 0.000 5.650 99 A HA 0.841 5.160 4.320 -0.002 0.000 0.194 99 A C -0.767 176.801 177.584 -0.026 0.000 0.895 99 A CA -0.590 51.459 52.037 0.021 0.000 0.804 99 A CB 0.707 19.734 19.000 0.046 0.000 2.103 99 A HN 0.095 nan 8.150 nan 0.000 1.022 100 M N 2.105 121.698 119.600 -0.012 0.000 1.987 100 M HA 0.247 4.726 4.480 -0.002 0.000 0.298 100 M C -0.453 175.827 176.300 -0.033 0.000 0.892 100 M CA -0.380 54.837 55.300 -0.137 0.000 0.885 100 M CB 1.252 33.705 32.600 -0.245 0.000 1.469 100 M HN 0.797 nan 8.290 nan 0.000 0.389 101 D N 1.050 121.379 120.400 -0.120 0.000 2.301 101 D HA -0.043 4.596 4.640 -0.002 0.000 0.206 101 D C -0.364 175.674 176.300 -0.437 0.000 0.979 101 D CA 1.052 54.930 54.000 -0.204 0.000 0.874 101 D CB 0.159 40.819 40.800 -0.234 0.000 0.968 101 D HN 0.337 nan 8.370 nan 0.000 0.510 102 Y N -0.908 119.350 120.300 -0.070 0.000 2.373 102 Y HA 0.441 4.990 4.550 -0.002 0.000 0.336 102 Y C -0.926 174.967 175.900 -0.011 0.000 0.979 102 Y CA -1.243 56.861 58.100 0.008 0.000 1.080 102 Y CB 1.358 39.729 38.460 -0.149 0.000 1.190 102 Y HN -0.229 nan 8.280 nan 0.000 0.446 103 W N 1.397 122.714 121.300 0.027 0.000 2.689 103 W HA 0.700 5.359 4.660 -0.002 0.000 0.340 103 W C 0.531 177.095 176.519 0.075 0.000 1.060 103 W CA -1.149 56.208 57.345 0.019 0.000 1.218 103 W CB 1.333 30.765 29.460 -0.046 0.000 1.410 103 W HN 0.698 nan 8.180 nan 0.000 0.528 104 G N 1.342 110.338 108.800 0.328 0.000 2.683 104 G HA2 0.150 4.109 3.960 -0.002 0.000 0.260 104 G HA3 0.150 4.109 3.960 -0.002 0.000 0.260 104 G C 0.660 175.780 174.900 0.367 0.000 1.238 104 G CA -0.306 44.955 45.100 0.270 0.000 0.934 104 G HN 0.537 nan 8.290 nan 0.000 0.534 105 Q N -0.224 119.739 119.800 0.272 0.000 2.425 105 Q HA 0.259 4.598 4.340 -0.002 0.000 0.204 105 Q C 0.819 176.995 176.000 0.293 0.000 0.933 105 Q CA 0.923 56.884 55.803 0.263 0.000 0.939 105 Q CB -0.308 28.524 28.738 0.157 0.000 1.044 105 Q HN 1.848 nan 8.270 nan 0.000 0.513 106 G N 0.289 109.231 108.800 0.238 0.000 2.705 106 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.686 106 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.686 106 G C -1.084 173.797 174.900 -0.032 0.000 1.285 106 G CA -0.118 44.907 45.100 -0.125 0.000 0.800 106 G HN 0.365 nan 8.290 nan 0.000 0.611 107 T N -0.177 114.358 114.554 -0.032 0.000 2.971 107 T HA 0.652 5.001 4.350 -0.002 0.000 0.304 107 T C 0.160 174.892 174.700 0.052 0.000 1.038 107 T CA 0.629 62.750 62.100 0.035 0.000 1.007 107 T CB 1.483 70.399 68.868 0.080 0.000 1.055 107 T HN 1.700 nan 8.240 nan 0.000 0.451 108 S N 3.083 118.802 115.700 0.032 0.000 2.523 108 S HA 0.628 5.097 4.470 -0.002 0.000 0.275 108 S C -0.522 174.115 174.600 0.063 0.000 1.281 108 S CA -0.415 57.816 58.200 0.050 0.000 1.050 108 S CB 0.217 63.423 63.200 0.011 0.000 0.937 108 S HN 0.573 nan 8.310 nan 0.000 0.492 109 V N 5.132 125.122 119.914 0.126 0.000 2.483 109 V HA 0.460 4.578 4.120 -0.002 0.000 0.297 109 V C -0.304 175.849 176.094 0.098 0.000 1.027 109 V CA -0.652 61.694 62.300 0.078 0.000 0.855 109 V CB 2.037 33.881 31.823 0.034 0.000 0.995 109 V HN 0.958 nan 8.190 nan 0.000 0.424 110 T N 4.377 118.965 114.554 0.055 0.000 2.791 110 T HA 0.521 4.870 4.350 -0.002 0.000 0.288 110 T C -0.398 174.361 174.700 0.098 0.000 0.999 110 T CA -0.402 61.742 62.100 0.075 0.000 0.952 110 T CB 1.500 70.376 68.868 0.014 0.000 0.938 110 T HN 0.319 nan 8.240 nan 0.000 0.444 111 V N 4.096 124.084 119.914 0.124 0.000 2.350 111 V HA 0.818 4.937 4.120 -0.002 0.000 0.276 111 V C -0.011 176.174 176.094 0.152 0.000 1.028 111 V CA -0.525 61.845 62.300 0.116 0.000 0.860 111 V CB 0.617 32.501 31.823 0.101 0.000 0.990 111 V HN 1.125 nan 8.190 nan 0.000 0.453 112 S N 2.039 117.833 115.700 0.158 0.000 2.678 112 S HA 0.175 4.644 4.470 -0.002 0.000 0.290 112 S C 0.278 174.943 174.600 0.108 0.000 1.047 112 S CA -0.122 58.172 58.200 0.156 0.000 0.851 112 S CB 1.089 64.451 63.200 0.271 0.000 1.058 112 S HN 0.550 nan 8.310 nan 0.000 0.451 113 S N 0.986 116.705 115.700 0.031 0.000 2.481 113 S HA 0.294 4.763 4.470 -0.002 0.000 0.231 113 S C 1.185 175.750 174.600 -0.058 0.000 0.996 113 S CA 0.410 58.607 58.200 -0.005 0.000 0.942 113 S CB -0.628 62.559 63.200 -0.022 0.000 0.768 113 S HN 1.422 nan 8.310 nan 0.000 0.520 114 A N 2.272 124.989 122.820 -0.171 0.000 2.511 114 A HA 0.456 4.775 4.320 -0.002 0.000 0.242 114 A C 0.564 178.041 177.584 -0.179 0.000 1.069 114 A CA -0.356 51.440 52.037 -0.401 0.000 0.763 114 A CB 0.108 18.417 19.000 -1.153 0.000 1.001 114 A HN 0.309 nan 8.150 nan 0.000 0.498 115 S N 0.929 116.569 115.700 -0.100 0.000 2.632 115 S HA 0.355 4.824 4.470 -0.002 0.000 0.271 115 S C 0.438 175.163 174.600 0.207 0.000 1.260 115 S CA -0.471 57.769 58.200 0.067 0.000 1.010 115 S CB 0.920 64.141 63.200 0.035 0.000 0.965 115 S HN 0.733 nan 8.310 nan 0.000 0.534 116 T N 3.083 117.776 114.554 0.230 0.000 2.792 116 T HA 0.085 4.434 4.350 -0.002 0.000 0.286 116 T C 0.078 174.918 174.700 0.233 0.000 0.970 116 T CA 0.633 62.891 62.100 0.263 0.000 1.187 116 T CB -0.339 68.618 68.868 0.149 0.000 0.915 116 T HN 0.412 nan 8.240 nan 0.000 0.529 117 K N 2.765 123.357 120.400 0.320 0.000 2.426 117 K HA 0.553 4.872 4.320 -0.002 0.000 0.254 117 K C 0.407 177.191 176.600 0.306 0.000 0.936 117 K CA -0.738 55.700 56.287 0.252 0.000 0.801 117 K CB 1.470 34.093 32.500 0.204 0.000 1.139 117 K HN 0.684 nan 8.250 nan 0.000 0.424 118 G N 3.696 112.629 108.800 0.221 0.000 2.569 118 G HA2 0.279 4.238 3.960 -0.002 0.000 0.249 118 G HA3 0.279 4.238 3.960 -0.002 0.000 0.249 118 G C -2.438 172.521 174.900 0.099 0.000 1.216 118 G CA -0.879 44.341 45.100 0.200 0.000 0.845 118 G HN 0.463 nan 8.290 nan 0.000 0.568 119 P HA 0.320 nan 4.420 nan 0.000 0.287 119 P C -0.622 176.626 177.300 -0.086 0.000 1.270 119 P CA -0.512 62.580 63.100 -0.012 0.000 0.844 119 P CB 1.866 33.474 31.700 -0.154 0.000 1.068 120 S N 0.524 116.150 115.700 -0.123 0.000 2.525 120 S HA 0.398 4.867 4.470 -0.002 0.000 0.278 120 S C 0.034 174.292 174.600 -0.569 0.000 1.234 120 S CA -0.575 57.411 58.200 -0.357 0.000 1.058 120 S CB 0.723 63.708 63.200 -0.358 0.000 0.983 120 S HN 0.237 nan 8.310 nan 0.000 0.495 121 V N 4.106 123.613 119.914 -0.678 0.000 2.378 121 V HA 0.489 4.608 4.120 -0.002 0.000 0.288 121 V C -0.994 174.756 176.094 -0.573 0.000 1.016 121 V CA -0.524 61.467 62.300 -0.514 0.000 0.840 121 V CB 0.319 31.982 31.823 -0.267 0.000 0.994 121 V HN 0.795 nan 8.190 nan 0.000 0.431 122 F N 6.236 126.204 119.950 0.030 0.000 2.522 122 F HA 0.646 5.173 4.527 -0.001 0.000 0.324 122 F C -2.095 173.737 175.800 0.052 0.000 1.077 122 F CA -2.607 55.416 58.000 0.038 0.000 0.944 122 F CB 2.389 41.414 39.000 0.041 0.000 1.175 122 F HN 0.290 nan 8.300 nan 0.000 0.468 123 P HA 0.295 nan 4.420 nan 0.000 0.281 123 P C -1.204 176.204 177.300 0.181 0.000 1.249 123 P CA -0.305 62.910 63.100 0.191 0.000 0.810 123 P CB 1.754 33.549 31.700 0.158 0.000 1.008 124 L N 1.908 123.237 121.223 0.177 0.000 2.316 124 L HA 0.673 5.012 4.340 -0.002 0.000 0.280 124 L C 0.228 177.159 176.870 0.101 0.000 1.006 124 L CA -0.550 54.370 54.840 0.133 0.000 0.836 124 L CB 1.416 43.564 42.059 0.149 0.000 1.221 124 L HN 0.433 nan 8.230 nan 0.000 0.418 125 A N 4.330 127.191 122.820 0.068 0.000 2.401 125 A HA 0.913 5.232 4.320 -0.002 0.000 0.310 125 A C -2.602 174.994 177.584 0.021 0.000 1.075 125 A CA -1.456 50.605 52.037 0.041 0.000 0.746 125 A CB 0.994 20.023 19.000 0.048 0.000 1.277 125 A HN 0.475 nan 8.150 nan 0.000 0.425 126 P HA 0.214 nan 4.420 nan 0.000 0.265 126 P C 0.265 177.568 177.300 0.004 0.000 1.193 126 P CA 0.216 63.315 63.100 -0.002 0.000 0.765 126 P CB 0.800 32.492 31.700 -0.014 0.000 0.823 127 S N 1.393 117.095 115.700 0.004 0.000 2.617 127 S HA 0.068 4.537 4.470 -0.002 0.000 0.259 127 S C 1.719 176.322 174.600 0.004 0.000 1.301 127 S CA 0.154 58.356 58.200 0.004 0.000 0.984 127 S CB 0.075 63.276 63.200 0.001 0.000 0.954 127 S HN 0.551 nan 8.310 nan 0.000 0.572 128 S N 1.162 116.865 115.700 0.004 0.000 2.428 128 S HA -0.134 4.335 4.470 -0.002 0.000 0.240 128 S C 0.510 175.111 174.600 0.003 0.000 1.036 128 S CA 1.219 59.421 58.200 0.004 0.000 1.009 128 S CB -0.534 62.668 63.200 0.004 0.000 0.803 128 S HN 0.635 nan 8.310 nan 0.000 0.486 129 K N 1.855 122.256 120.400 0.001 0.000 2.266 129 K HA 0.352 4.671 4.320 -0.002 0.000 0.274 129 K C -0.868 175.731 176.600 -0.002 0.000 1.090 129 K CA -0.063 56.223 56.287 -0.000 0.000 0.925 129 K CB 1.095 33.594 32.500 -0.001 0.000 1.225 129 K HN 0.143 nan 8.250 nan 0.000 0.458 130 S N 2.791 118.490 115.700 -0.002 0.000 2.516 130 S HA 0.122 4.591 4.470 -0.002 0.000 0.268 130 S C -0.268 174.330 174.600 -0.004 0.000 1.251 130 S CA -0.595 57.603 58.200 -0.004 0.000 1.153 130 S CB 0.318 63.515 63.200 -0.004 0.000 1.009 130 S HN 0.548 nan 8.310 nan 0.000 0.479 131 T N 3.667 118.219 114.554 -0.004 0.000 2.860 131 T HA -0.082 4.266 4.350 -0.002 0.000 0.295 131 T C 0.808 175.506 174.700 -0.003 0.000 1.041 131 T CA 0.682 62.780 62.100 -0.003 0.000 1.132 131 T CB 0.182 69.048 68.868 -0.004 0.000 1.072 131 T HN 0.574 nan 8.240 nan 0.000 0.504 132 S N 2.821 118.520 115.700 -0.002 0.000 4.053 132 S HA 0.281 4.750 4.470 -0.002 0.000 0.184 132 S C 1.208 175.807 174.600 -0.002 0.000 1.324 132 S CA -0.421 57.778 58.200 -0.001 0.000 0.956 132 S CB -0.395 62.805 63.200 -0.000 0.000 1.503 132 S HN 0.853 nan 8.310 nan 0.000 0.440 133 G N 0.907 109.705 108.800 -0.003 0.000 3.019 133 G HA2 0.623 4.582 3.960 -0.002 0.000 0.152 133 G HA3 0.623 4.582 3.960 -0.002 0.000 0.152 133 G C 0.706 175.604 174.900 -0.004 0.000 1.320 133 G CA -0.029 45.069 45.100 -0.003 0.000 1.013 133 G HN 0.477 nan 8.290 nan 0.000 0.593 134 G N -1.239 107.558 108.800 -0.005 0.000 2.906 134 G HA2 0.340 4.299 3.960 -0.002 0.000 0.200 134 G HA3 0.340 4.299 3.960 -0.002 0.000 0.200 134 G C 0.609 175.504 174.900 -0.009 0.000 1.101 134 G CA 1.125 46.222 45.100 -0.005 0.000 0.760 134 G HN 1.004 nan 8.290 nan 0.000 0.694 135 T N -0.414 114.131 114.554 -0.014 0.000 2.837 135 T HA 0.728 5.077 4.350 -0.002 0.000 0.285 135 T C -0.306 174.373 174.700 -0.034 0.000 0.984 135 T CA -0.165 61.921 62.100 -0.024 0.000 1.049 135 T CB 2.122 70.976 68.868 -0.024 0.000 0.947 135 T HN 0.564 nan 8.240 nan 0.000 0.472 136 A N 2.200 124.987 122.820 -0.055 0.000 2.318 136 A HA 0.846 5.165 4.320 -0.002 0.000 0.324 136 A C 0.291 177.811 177.584 -0.106 0.000 1.170 136 A CA -0.914 51.082 52.037 -0.068 0.000 0.810 136 A CB 0.701 19.658 19.000 -0.071 0.000 1.198 136 A HN 1.369 nan 8.150 nan 0.000 0.484 137 A N 1.593 124.363 122.820 -0.084 0.000 2.293 137 A HA 0.825 5.144 4.320 -0.002 0.000 0.302 137 A C -0.368 177.147 177.584 -0.116 0.000 1.119 137 A CA -0.246 51.732 52.037 -0.098 0.000 0.823 137 A CB 0.297 19.274 19.000 -0.037 0.000 1.097 137 A HN 2.032 nan 8.150 nan 0.000 0.491 138 L N -1.678 119.451 121.223 -0.157 0.000 2.671 138 L HA 1.036 5.375 4.340 -0.002 0.000 0.259 138 L C -0.141 176.700 176.870 -0.049 0.000 1.021 138 L CA 0.164 54.939 54.840 -0.109 0.000 0.871 138 L CB 1.391 43.331 42.059 -0.198 0.000 1.472 138 L HN 1.448 nan 8.230 nan 0.000 0.410 139 G N -1.163 107.744 108.800 0.179 0.000 2.427 139 G HA2 0.566 4.525 3.960 -0.002 0.000 0.306 139 G HA3 0.566 4.525 3.960 -0.002 0.000 0.306 139 G C -2.003 173.200 174.900 0.505 0.000 1.280 139 G CA -0.221 45.162 45.100 0.471 0.000 0.837 139 G HN 0.837 nan 8.290 nan 0.000 0.482 140 c N -0.457 118.410 118.600 0.444 0.000 2.547 140 c HA 0.711 5.280 4.570 -0.002 0.000 0.313 140 c C -0.568 173.638 174.090 0.194 0.000 1.191 140 c CA -0.571 55.889 56.329 0.219 0.000 1.474 140 c CB 0.798 43.310 42.510 0.004 0.000 2.081 140 c HN 0.788 nan 8.230 nan 0.000 0.476 141 L N 4.400 125.733 121.223 0.182 0.000 2.272 141 L HA 0.678 5.017 4.340 -0.002 0.000 0.289 141 L C -0.564 176.380 176.870 0.123 0.000 1.032 141 L CA 0.183 55.140 54.840 0.196 0.000 0.810 141 L CB 1.104 43.326 42.059 0.272 0.000 1.205 141 L HN 0.517 nan 8.230 nan 0.000 0.422 142 V N 6.088 126.072 119.914 0.117 0.000 2.277 142 V HA 0.407 4.526 4.120 -0.002 0.000 0.269 142 V C 0.251 176.470 176.094 0.210 0.000 1.036 142 V CA -0.641 61.698 62.300 0.066 0.000 0.821 142 V CB 0.562 32.385 31.823 -0.000 0.000 1.052 142 V HN 0.751 nan 8.190 nan 0.000 0.462 143 K N 2.306 122.804 120.400 0.164 0.000 2.123 143 K HA 0.359 4.677 4.320 -0.002 0.000 0.248 143 K C -0.353 176.361 176.600 0.189 0.000 0.969 143 K CA -0.665 55.744 56.287 0.204 0.000 0.882 143 K CB 0.861 33.515 32.500 0.255 0.000 1.080 143 K HN 0.638 nan 8.250 nan 0.000 0.441 144 D N 2.165 122.634 120.400 0.115 0.000 2.980 144 D HA -0.247 4.392 4.640 -0.002 0.000 0.218 144 D C -1.041 175.333 176.300 0.124 0.000 1.225 144 D CA 1.280 55.319 54.000 0.065 0.000 0.804 144 D CB -1.239 39.607 40.800 0.076 0.000 0.906 144 D HN 0.451 nan 8.370 nan 0.000 0.396 145 Y N -1.204 119.145 120.300 0.082 0.000 2.605 145 Y HA 0.807 5.356 4.550 -0.001 0.000 0.343 145 Y C -1.035 175.027 175.900 0.271 0.000 1.036 145 Y CA -1.841 56.290 58.100 0.052 0.000 1.065 145 Y CB 1.678 39.989 38.460 -0.248 0.000 1.288 145 Y HN -0.003 nan 8.280 nan 0.000 0.481 146 F N 3.009 123.143 119.950 0.307 0.000 2.669 146 F HA 0.640 5.166 4.527 -0.002 0.000 0.315 146 F C -3.125 172.897 175.800 0.370 0.000 1.109 146 F CA -1.878 56.312 58.000 0.316 0.000 1.028 146 F CB 2.274 41.369 39.000 0.158 0.000 1.287 146 F HN 0.481 nan 8.300 nan 0.000 0.452 147 P HA 0.315 nan 4.420 nan 0.000 0.314 147 P C -1.075 176.170 177.300 -0.092 0.000 1.306 147 P CA -0.298 62.279 63.100 -0.872 0.000 0.782 147 P CB 1.412 32.514 31.700 -0.996 0.000 1.337 148 E N 0.130 120.192 120.200 -0.230 0.000 2.409 148 E HA 0.232 4.581 4.350 -0.002 0.000 0.257 148 E C -1.786 174.806 176.600 -0.014 0.000 1.150 148 E CA -1.079 55.267 56.400 -0.090 0.000 0.942 148 E CB -0.307 29.192 29.700 -0.336 0.000 0.979 148 E HN 0.468 nan 8.360 nan 0.000 0.447 149 P HA 0.381 nan 4.420 nan 0.000 0.296 149 P C -1.141 176.190 177.300 0.052 0.000 1.297 149 P CA -0.604 62.520 63.100 0.040 0.000 0.947 149 P CB 1.581 33.273 31.700 -0.013 0.000 1.366 150 V N -0.575 119.289 119.914 -0.084 0.000 2.815 150 V HA 0.587 4.706 4.120 -0.002 0.000 0.314 150 V C -0.078 175.951 176.094 -0.107 0.000 1.064 150 V CA -0.205 61.967 62.300 -0.213 0.000 0.952 150 V CB 2.131 33.577 31.823 -0.629 0.000 1.020 150 V HN 0.649 nan 8.190 nan 0.000 0.439 151 T N 2.336 116.830 114.554 -0.099 0.000 2.876 151 T HA 0.739 5.088 4.350 -0.002 0.000 0.289 151 T C -1.060 173.586 174.700 -0.090 0.000 1.014 151 T CA -0.448 61.613 62.100 -0.066 0.000 0.986 151 T CB 1.831 70.670 68.868 -0.047 0.000 1.021 151 T HN 0.391 nan 8.240 nan 0.000 0.458 152 V N 2.428 122.299 119.914 -0.072 0.000 2.760 152 V HA 0.850 4.969 4.120 -0.002 0.000 0.309 152 V C -0.413 175.620 176.094 -0.101 0.000 1.077 152 V CA -0.808 61.417 62.300 -0.126 0.000 0.910 152 V CB 2.116 33.870 31.823 -0.115 0.000 1.008 152 V HN 1.100 nan 8.190 nan 0.000 0.424 153 S N 2.341 117.927 115.700 -0.189 0.000 2.618 153 S HA 0.830 5.299 4.470 -0.002 0.000 0.277 153 S C -2.034 172.449 174.600 -0.195 0.000 1.138 153 S CA -0.780 57.379 58.200 -0.070 0.000 0.844 153 S CB 1.944 65.133 63.200 -0.019 0.000 1.127 153 S HN 0.534 nan 8.310 nan 0.000 0.474 154 W N 1.037 122.345 121.300 0.014 0.000 2.600 154 W HA 0.577 5.236 4.660 -0.002 0.000 0.325 154 W C -0.127 176.404 176.519 0.020 0.000 1.034 154 W CA -0.243 57.123 57.345 0.034 0.000 1.226 154 W CB 0.884 30.382 29.460 0.063 0.000 1.379 154 W HN 0.857 nan 8.180 nan 0.000 0.466 155 N N 1.846 120.674 118.700 0.214 0.000 2.738 155 N HA -0.225 4.514 4.740 -0.002 0.000 0.249 155 N C -0.038 175.508 175.510 0.059 0.000 1.047 155 N CA 1.514 54.629 53.050 0.109 0.000 0.707 155 N CB -1.741 36.801 38.487 0.093 0.000 0.937 155 N HN 0.524 nan 8.380 nan 0.000 0.545 156 S N -2.437 113.283 115.700 0.034 0.000 3.631 156 S HA -0.109 4.360 4.470 -0.002 0.000 0.366 156 S C 1.482 176.097 174.600 0.026 0.000 0.993 156 S CA 1.737 59.945 58.200 0.013 0.000 1.167 156 S CB -1.628 61.574 63.200 0.003 0.000 0.909 156 S HN 1.623 nan 8.310 nan 0.000 0.478 157 G N 0.052 108.882 108.800 0.050 0.000 2.284 157 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.261 157 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.261 157 G C 1.127 176.059 174.900 0.054 0.000 0.997 157 G CA 1.065 46.196 45.100 0.053 0.000 0.621 157 G HN 1.812 nan 8.290 nan 0.000 0.534 158 A N -0.544 122.306 122.820 0.049 0.000 1.917 158 A HA 0.298 4.617 4.320 -0.002 0.000 0.219 158 A C 1.444 179.055 177.584 0.044 0.000 1.182 158 A CA 1.921 53.979 52.037 0.034 0.000 0.633 158 A CB -0.139 18.873 19.000 0.020 0.000 0.819 158 A HN 1.461 nan 8.150 nan 0.000 0.448 159 L N -0.229 121.046 121.223 0.086 0.000 2.257 159 L HA 0.525 4.864 4.340 -0.002 0.000 0.290 159 L C 0.518 177.438 176.870 0.083 0.000 1.044 159 L CA 0.812 55.703 54.840 0.085 0.000 0.810 159 L CB 1.163 43.304 42.059 0.137 0.000 1.193 159 L HN 0.160 nan 8.230 nan 0.000 0.425 160 T N 1.028 115.595 114.554 0.022 0.000 3.105 160 T HA 0.146 4.495 4.350 -0.002 0.000 0.257 160 T C 0.486 175.149 174.700 -0.061 0.000 0.949 160 T CA 0.092 62.192 62.100 -0.001 0.000 0.959 160 T CB 0.253 69.123 68.868 0.003 0.000 1.205 160 T HN 0.503 nan 8.240 nan 0.000 0.496 161 S N 0.567 116.230 115.700 -0.062 0.000 2.549 161 S HA 0.429 4.898 4.470 -0.002 0.000 0.283 161 S C 1.329 175.846 174.600 -0.139 0.000 1.320 161 S CA 0.822 58.968 58.200 -0.090 0.000 1.058 161 S CB 0.264 63.429 63.200 -0.057 0.000 0.882 161 S HN 0.807 nan 8.310 nan 0.000 0.498 162 G N 2.497 111.182 108.800 -0.192 0.000 2.153 162 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.252 162 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.252 162 G C 0.006 174.695 174.900 -0.352 0.000 0.994 162 G CA 0.202 45.159 45.100 -0.238 0.000 0.698 162 G HN 0.760 nan 8.290 nan 0.000 0.521 163 V N 0.282 119.959 119.914 -0.394 0.000 2.481 163 V HA 0.637 4.756 4.120 -0.002 0.000 0.286 163 V C 0.156 175.965 176.094 -0.474 0.000 1.042 163 V CA -0.482 61.611 62.300 -0.344 0.000 0.928 163 V CB 1.512 33.242 31.823 -0.155 0.000 0.986 163 V HN 0.426 nan 8.190 nan 0.000 0.462 164 H N 1.290 120.278 119.070 -0.137 0.000 2.924 164 H HA 0.477 5.032 4.556 -0.001 0.000 0.333 164 H C -0.565 174.588 175.328 -0.291 0.000 0.979 164 H CA -0.406 55.468 56.048 -0.290 0.000 1.326 164 H CB 1.687 31.169 29.762 -0.467 0.000 1.600 164 H HN 0.600 nan 8.280 nan 0.000 0.520 165 T N 4.578 119.063 114.554 -0.114 0.000 2.788 165 T HA 0.262 4.611 4.350 -0.002 0.000 0.296 165 T C -0.200 174.452 174.700 -0.081 0.000 1.009 165 T CA -0.632 61.471 62.100 0.005 0.000 0.949 165 T CB -0.011 68.906 68.868 0.081 0.000 0.946 165 T HN 0.220 nan 8.240 nan 0.000 0.453 166 F N 3.413 123.443 119.950 0.133 0.000 2.444 166 F HA 0.367 4.893 4.527 -0.002 0.000 0.331 166 F C -1.609 174.247 175.800 0.093 0.000 1.167 166 F CA -2.146 55.914 58.000 0.101 0.000 1.262 166 F CB -0.102 38.952 39.000 0.089 0.000 1.196 166 F HN 0.320 nan 8.300 nan 0.000 0.583 167 P HA 0.189 nan 4.420 nan 0.000 0.271 167 P C -1.061 176.354 177.300 0.191 0.000 1.218 167 P CA -0.276 62.930 63.100 0.176 0.000 0.780 167 P CB 0.580 32.367 31.700 0.145 0.000 0.901 168 A N 2.320 125.232 122.820 0.154 0.000 2.371 168 A HA 0.512 4.831 4.320 -0.002 0.000 0.257 168 A C 0.049 177.754 177.584 0.202 0.000 1.089 168 A CA -0.241 51.906 52.037 0.182 0.000 0.794 168 A CB 0.020 19.105 19.000 0.142 0.000 1.029 168 A HN 0.452 nan 8.150 nan 0.000 0.488 169 V N 0.839 120.884 119.914 0.217 0.000 2.769 169 V HA 0.661 4.780 4.120 -0.002 0.000 0.312 169 V C -0.300 175.896 176.094 0.169 0.000 1.061 169 V CA -1.190 61.220 62.300 0.185 0.000 0.931 169 V CB 1.616 33.496 31.823 0.095 0.000 1.010 169 V HN 0.816 nan 8.190 nan 0.000 0.433 170 L N 3.458 124.720 121.223 0.064 0.000 2.281 170 L HA 0.494 4.833 4.340 -0.002 0.000 0.285 170 L C 0.302 177.102 176.870 -0.117 0.000 1.074 170 L CA 0.454 55.176 54.840 -0.196 0.000 0.817 170 L CB 0.874 42.801 42.059 -0.220 0.000 1.168 170 L HN 0.996 nan 8.230 nan 0.000 0.434 171 Q N 1.732 121.450 119.800 -0.137 0.000 2.407 171 Q HA 0.128 4.467 4.340 -0.002 0.000 0.214 171 Q C 1.508 177.462 176.000 -0.077 0.000 1.043 171 Q CA 0.278 56.034 55.803 -0.079 0.000 0.983 171 Q CB 0.709 29.410 28.738 -0.062 0.000 1.211 171 Q HN 0.815 nan 8.270 nan 0.000 0.564 172 S N -0.364 115.305 115.700 -0.050 0.000 2.399 172 S HA -0.294 4.175 4.470 -0.002 0.000 0.235 172 S C 1.536 176.103 174.600 -0.056 0.000 1.063 172 S CA 1.757 59.931 58.200 -0.044 0.000 1.070 172 S CB -0.751 62.429 63.200 -0.032 0.000 0.904 172 S HN 0.688 nan 8.310 nan 0.000 0.456 173 S N 1.609 117.269 115.700 -0.066 0.000 2.215 173 S HA 0.559 5.028 4.470 -0.002 0.000 0.153 173 S C 1.617 176.150 174.600 -0.110 0.000 1.352 173 S CA 0.242 58.396 58.200 -0.078 0.000 2.310 173 S CB -0.773 62.384 63.200 -0.072 0.000 0.348 173 S HN 0.749 nan 8.310 nan 0.000 0.354 174 G N -0.382 108.333 108.800 -0.142 0.000 3.314 174 G HA2 0.377 4.336 3.960 -0.002 0.000 0.230 174 G HA3 0.377 4.336 3.960 -0.002 0.000 0.230 174 G C 0.185 174.940 174.900 -0.241 0.000 1.058 174 G CA -0.409 44.576 45.100 -0.191 0.000 0.926 174 G HN 0.445 nan 8.290 nan 0.000 0.564 175 L N 0.524 121.631 121.223 -0.194 0.000 2.456 175 L HA 0.501 4.840 4.340 -0.002 0.000 0.257 175 L C -0.043 176.621 176.870 -0.344 0.000 1.162 175 L CA -0.938 53.801 54.840 -0.167 0.000 0.808 175 L CB 0.394 42.410 42.059 -0.071 0.000 1.136 175 L HN -0.018 nan 8.230 nan 0.000 0.466 176 Y N -0.149 119.975 120.300 -0.292 0.000 2.488 176 Y HA 0.531 5.080 4.550 -0.002 0.000 0.325 176 Y C 0.399 175.965 175.900 -0.557 0.000 1.204 176 Y CA -0.456 57.358 58.100 -0.476 0.000 1.229 176 Y CB 2.008 39.996 38.460 -0.787 0.000 1.274 176 Y HN 0.636 nan 8.280 nan 0.000 0.493 177 S N 1.620 117.282 115.700 -0.062 0.000 2.543 177 S HA 0.809 5.278 4.470 -0.002 0.000 0.274 177 S C -1.829 172.903 174.600 0.221 0.000 1.149 177 S CA -0.900 57.374 58.200 0.123 0.000 0.866 177 S CB 1.493 64.756 63.200 0.105 0.000 1.111 177 S HN 0.762 nan 8.310 nan 0.000 0.457 178 L N -1.672 119.725 121.223 0.290 0.000 2.600 178 L HA 1.009 5.348 4.340 -0.002 0.000 0.257 178 L C -0.764 176.247 176.870 0.236 0.000 1.048 178 L CA -0.667 54.325 54.840 0.254 0.000 0.869 178 L CB 1.313 43.542 42.059 0.283 0.000 1.482 178 L HN 0.665 nan 8.230 nan 0.000 0.408 179 S N -0.101 115.763 115.700 0.273 0.000 2.542 179 S HA 0.828 5.297 4.470 -0.002 0.000 0.293 179 S C -1.051 173.817 174.600 0.446 0.000 1.089 179 S CA -0.556 57.822 58.200 0.297 0.000 0.961 179 S CB 1.773 65.103 63.200 0.218 0.000 1.062 179 S HN 0.875 nan 8.310 nan 0.000 0.483 180 S N 1.686 117.627 115.700 0.401 0.000 2.500 180 S HA 0.843 5.312 4.470 -0.002 0.000 0.301 180 S C -0.779 174.151 174.600 0.550 0.000 1.092 180 S CA -0.554 57.923 58.200 0.463 0.000 1.030 180 S CB 0.704 64.163 63.200 0.432 0.000 1.031 180 S HN 0.790 nan 8.310 nan 0.000 0.483 181 V N 1.864 122.014 119.914 0.393 0.000 3.130 181 V HA 1.008 5.127 4.120 -0.002 0.000 0.310 181 V C -0.882 175.120 176.094 -0.153 0.000 1.158 181 V CA -0.714 61.688 62.300 0.169 0.000 1.029 181 V CB 1.406 33.366 31.823 0.229 0.000 1.057 181 V HN 0.793 nan 8.190 nan 0.000 0.436 182 V N 0.629 120.314 119.914 -0.381 0.000 3.048 182 V HA 0.716 4.835 4.120 -0.002 0.000 0.303 182 V C -0.169 175.735 176.094 -0.318 0.000 1.214 182 V CA 0.190 62.212 62.300 -0.463 0.000 0.984 182 V CB 2.643 33.939 31.823 -0.879 0.000 1.054 182 V HN 1.254 nan 8.190 nan 0.000 0.430 183 T N 4.752 119.178 114.554 -0.213 0.000 2.922 183 T HA 0.784 5.133 4.350 -0.002 0.000 0.285 183 T C -0.387 174.220 174.700 -0.155 0.000 1.005 183 T CA 0.205 62.216 62.100 -0.148 0.000 1.061 183 T CB 1.391 70.215 68.868 -0.074 0.000 1.007 183 T HN 1.468 nan 8.240 nan 0.000 0.502 184 V N -0.196 119.640 119.914 -0.131 0.000 3.279 184 V HA 0.705 4.824 4.120 -0.002 0.000 0.296 184 V C -3.317 172.748 176.094 -0.048 0.000 1.470 184 V CA -2.848 59.403 62.300 -0.082 0.000 1.065 184 V CB 1.489 33.222 31.823 -0.149 0.000 1.124 184 V HN 0.536 nan 8.190 nan 0.000 0.461 185 P HA 0.427 nan 4.420 nan 0.000 0.281 185 P C 0.646 177.943 177.300 -0.004 0.000 1.252 185 P CA 0.168 63.269 63.100 0.002 0.000 0.778 185 P CB 1.427 33.140 31.700 0.022 0.000 0.895 186 S N 1.387 117.081 115.700 -0.010 0.000 2.374 186 S HA -0.144 4.325 4.470 -0.002 0.000 0.227 186 S C 1.452 176.055 174.600 0.005 0.000 1.037 186 S CA 1.730 59.924 58.200 -0.010 0.000 1.024 186 S CB -0.723 62.473 63.200 -0.008 0.000 0.861 186 S HN 0.500 nan 8.310 nan 0.000 0.456 187 S N 1.121 116.829 115.700 0.013 0.000 2.727 187 S HA 0.048 4.517 4.470 -0.002 0.000 0.226 187 S C 1.595 176.217 174.600 0.036 0.000 0.963 187 S CA 0.570 58.782 58.200 0.021 0.000 0.950 187 S CB -0.170 63.040 63.200 0.018 0.000 0.779 187 S HN 0.695 nan 8.310 nan 0.000 0.532 188 S N 0.288 116.019 115.700 0.051 0.000 2.554 188 S HA 0.251 4.720 4.470 -0.002 0.000 0.227 188 S C 1.511 176.195 174.600 0.140 0.000 1.050 188 S CA -0.333 57.923 58.200 0.094 0.000 0.927 188 S CB -0.492 62.784 63.200 0.127 0.000 0.859 188 S HN 0.357 nan 8.310 nan 0.000 0.494 189 L N 1.780 123.055 121.223 0.087 0.000 2.030 189 L HA -0.170 4.169 4.340 -0.002 0.000 0.222 189 L C 2.812 179.760 176.870 0.129 0.000 1.082 189 L CA 1.939 56.826 54.840 0.079 0.000 0.785 189 L CB -1.244 40.820 42.059 0.008 0.000 0.895 189 L HN 0.575 nan 8.230 nan 0.000 0.439 190 G N -0.950 107.903 108.800 0.089 0.000 2.404 190 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.213 190 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.213 190 G C 1.663 176.611 174.900 0.080 0.000 1.189 190 G CA 1.055 46.203 45.100 0.080 0.000 0.796 190 G HN 0.451 nan 8.290 nan 0.000 0.532 191 T N -1.517 113.078 114.554 0.069 0.000 2.737 191 T HA -0.090 4.259 4.350 -0.002 0.000 0.269 191 T C 1.280 176.006 174.700 0.044 0.000 1.040 191 T CA 1.520 63.650 62.100 0.050 0.000 1.142 191 T CB -0.118 68.774 68.868 0.039 0.000 0.861 191 T HN 0.381 nan 8.240 nan 0.000 0.456 192 Q N 0.271 120.113 119.800 0.070 0.000 2.248 192 Q HA 0.488 4.827 4.340 -0.002 0.000 0.263 192 Q C -1.218 174.802 176.000 0.033 0.000 1.007 192 Q CA -0.684 55.121 55.803 0.002 0.000 0.877 192 Q CB 1.762 30.453 28.738 -0.077 0.000 1.315 192 Q HN 0.252 nan 8.270 nan 0.000 0.454 193 T N 2.312 116.816 114.554 -0.082 0.000 2.794 193 T HA 0.450 4.799 4.350 -0.002 0.000 0.280 193 T C -1.473 173.160 174.700 -0.112 0.000 0.987 193 T CA -0.226 61.876 62.100 0.004 0.000 0.993 193 T CB 0.293 69.166 68.868 0.008 0.000 0.939 193 T HN 0.329 nan 8.240 nan 0.000 0.449 194 Y N 2.280 122.649 120.300 0.115 0.000 2.341 194 Y HA 0.636 5.186 4.550 -0.001 0.000 0.338 194 Y C 0.052 176.087 175.900 0.226 0.000 0.965 194 Y CA -1.105 57.112 58.100 0.195 0.000 1.108 194 Y CB 1.091 39.679 38.460 0.213 0.000 1.180 194 Y HN 0.470 nan 8.280 nan 0.000 0.458 195 I N 3.575 124.348 120.570 0.339 0.000 2.545 195 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 195 I C -0.810 175.304 176.117 -0.004 0.000 1.040 195 I CA -0.913 60.475 61.300 0.147 0.000 1.068 195 I CB 1.618 39.651 38.000 0.054 0.000 1.251 195 I HN 0.660 nan 8.210 nan 0.000 0.424 196 c N 3.247 121.642 118.600 -0.343 0.000 2.322 196 c HA 0.575 5.144 4.570 -0.002 0.000 0.324 196 c C -0.495 173.308 174.090 -0.479 0.000 1.284 196 c CA -0.821 54.973 56.329 -0.891 0.000 1.606 196 c CB 0.315 41.920 42.510 -1.508 0.000 2.251 196 c HN 0.704 nan 8.230 nan 0.000 0.502 197 N N 3.253 121.707 118.700 -0.410 0.000 2.462 197 N HA 0.354 5.093 4.740 -0.002 0.000 0.242 197 N C -0.797 174.570 175.510 -0.237 0.000 1.010 197 N CA -0.190 52.717 53.050 -0.240 0.000 0.939 197 N CB 1.805 40.200 38.487 -0.153 0.000 1.127 197 N HN 0.655 nan 8.380 nan 0.000 0.509 198 V N 2.684 122.476 119.914 -0.203 0.000 2.370 198 V HA 0.268 4.387 4.120 -0.002 0.000 0.279 198 V C 0.392 176.410 176.094 -0.126 0.000 1.029 198 V CA -0.821 61.370 62.300 -0.181 0.000 0.870 198 V CB 1.137 32.844 31.823 -0.193 0.000 0.984 198 V HN 0.646 nan 8.190 nan 0.000 0.451 199 N N 3.382 122.019 118.700 -0.106 0.000 2.407 199 N HA 0.341 5.080 4.740 -0.002 0.000 0.277 199 N C -0.954 174.541 175.510 -0.025 0.000 0.995 199 N CA -0.519 52.493 53.050 -0.063 0.000 0.903 199 N CB 0.976 39.426 38.487 -0.060 0.000 1.218 199 N HN 0.912 nan 8.380 nan 0.000 0.487 200 H N 4.343 123.331 119.070 -0.137 0.000 2.448 200 H HA 0.169 4.724 4.556 -0.002 0.000 0.237 200 H C 0.299 175.576 175.328 -0.085 0.000 1.391 200 H CA -0.354 55.606 56.048 -0.146 0.000 1.477 200 H CB 0.677 30.327 29.762 -0.186 0.000 1.520 200 H HN 0.651 nan 8.280 nan 0.000 0.502 201 K N 1.839 122.117 120.400 -0.204 0.000 2.052 201 K HA -0.163 4.156 4.320 -0.002 0.000 0.215 201 K C -1.007 175.403 176.600 -0.316 0.000 1.053 201 K CA 1.910 58.072 56.287 -0.208 0.000 0.934 201 K CB -0.820 31.602 32.500 -0.130 0.000 0.717 201 K HN 0.438 nan 8.250 nan 0.000 0.450 202 P HA -0.181 nan 4.420 nan 0.000 0.220 202 P C 0.623 177.737 177.300 -0.311 0.000 1.142 202 P CA 1.612 64.483 63.100 -0.382 0.000 0.801 202 P CB 0.059 31.529 31.700 -0.383 0.000 0.764 203 S N -3.506 111.954 115.700 -0.400 0.000 3.021 203 S HA 0.202 4.671 4.470 -0.002 0.000 0.252 203 S C 0.303 174.864 174.600 -0.065 0.000 0.996 203 S CA -0.522 57.609 58.200 -0.115 0.000 1.084 203 S CB -1.237 62.008 63.200 0.075 0.000 1.021 203 S HN -0.059 nan 8.310 nan 0.000 0.566 204 N N 1.188 119.824 118.700 -0.106 0.000 2.696 204 N HA -0.143 4.596 4.740 -0.002 0.000 0.249 204 N C -0.654 174.837 175.510 -0.031 0.000 1.090 204 N CA 1.588 54.601 53.050 -0.061 0.000 0.716 204 N CB -1.828 36.635 38.487 -0.039 0.000 1.020 204 N HN 0.603 nan 8.380 nan 0.000 0.548 205 T N 0.411 114.958 114.554 -0.012 0.000 2.882 205 T HA 0.402 4.751 4.350 -0.002 0.000 0.287 205 T C 0.459 175.153 174.700 -0.010 0.000 0.992 205 T CA -0.411 61.697 62.100 0.013 0.000 1.076 205 T CB 1.976 70.885 68.868 0.068 0.000 0.961 205 T HN 0.176 nan 8.240 nan 0.000 0.490 206 K N 2.770 123.154 120.400 -0.027 0.000 2.740 206 K HA 0.491 4.810 4.320 -0.002 0.000 0.246 206 K C -1.723 174.845 176.600 -0.053 0.000 1.021 206 K CA -0.435 55.826 56.287 -0.044 0.000 1.021 206 K CB 0.825 33.300 32.500 -0.040 0.000 1.233 206 K HN 0.398 nan 8.250 nan 0.000 0.497 207 V N 2.554 122.423 119.914 -0.074 0.000 2.581 207 V HA 0.414 4.533 4.120 -0.002 0.000 0.303 207 V C -0.616 175.417 176.094 -0.101 0.000 1.041 207 V CA -0.798 61.453 62.300 -0.082 0.000 0.907 207 V CB 1.863 33.627 31.823 -0.097 0.000 0.994 207 V HN 0.681 nan 8.190 nan 0.000 0.442 208 D N 3.154 123.504 120.400 -0.084 0.000 2.453 208 D HA 0.322 4.961 4.640 -0.002 0.000 0.238 208 D C -0.460 175.794 176.300 -0.075 0.000 1.088 208 D CA -0.570 53.376 54.000 -0.090 0.000 0.854 208 D CB 2.039 42.803 40.800 -0.060 0.000 1.076 208 D HN 0.312 nan 8.370 nan 0.000 0.533 209 K N 2.071 122.410 120.400 -0.102 0.000 2.253 209 K HA 0.197 4.516 4.320 -0.002 0.000 0.277 209 K C -0.242 176.351 176.600 -0.012 0.000 1.053 209 K CA -0.498 55.754 56.287 -0.059 0.000 0.892 209 K CB 0.593 33.047 32.500 -0.077 0.000 1.102 209 K HN 0.038 nan 8.250 nan 0.000 0.469 210 K N 2.572 122.989 120.400 0.029 0.000 2.349 210 K HA 0.170 4.489 4.320 -0.002 0.000 0.288 210 K C -0.596 176.072 176.600 0.112 0.000 1.058 210 K CA -0.496 55.836 56.287 0.076 0.000 0.953 210 K CB 1.116 33.654 32.500 0.064 0.000 0.997 210 K HN 0.208 nan 8.250 nan 0.000 0.477 211 V N 4.782 124.805 119.914 0.181 0.000 2.299 211 V HA 0.045 4.164 4.120 -0.002 0.000 0.255 211 V C 0.062 176.258 176.094 0.170 0.000 1.100 211 V CA -0.268 62.149 62.300 0.195 0.000 0.938 211 V CB 0.028 32.026 31.823 0.292 0.000 1.139 211 V HN 0.713 nan 8.190 nan 0.000 0.490 212 E N 5.136 125.410 120.200 0.125 0.000 2.318 212 E HA 0.435 4.784 4.350 -0.002 0.000 0.265 212 E C -2.076 174.574 176.600 0.084 0.000 1.069 212 E CA -1.448 55.014 56.400 0.104 0.000 0.893 212 E CB 0.710 30.459 29.700 0.082 0.000 1.076 212 E HN 0.498 nan 8.360 nan 0.000 0.414 522 K N -0.500 119.607 120.400 -0.488 0.000 2.103 522 K HA 0.102 4.421 4.320 -0.002 0.000 0.207 522 K C 0.935 177.279 176.600 -0.426 0.000 1.048 522 K CA 1.422 57.300 56.287 -0.682 0.000 0.930 522 K CB -0.567 31.805 32.500 -0.213 0.000 0.716 522 K HN 0.614 nan 8.250 nan 0.000 0.444 822 T N 0.183 114.742 114.554 0.008 0.000 3.720 822 T HA -0.185 4.164 4.350 -0.002 0.000 0.381 822 T C 0.583 175.326 174.700 0.071 0.000 0.763 822 T CA 0.611 62.730 62.100 0.033 0.000 1.957 822 T CB -1.540 67.350 68.868 0.036 0.000 1.767 822 T HN 0.333 nan 8.240 nan 0.000 0.743 823 L N 0.000 121.255 121.223 0.054 0.000 2.949 823 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 823 L CA 0.000 54.893 54.840 0.089 0.000 0.813 823 L CB 0.000 42.078 42.059 0.032 0.000 0.961 823 L HN 0.000 nan 8.230 nan 0.000 0.502