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 3kxf_1_N DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEDEDVTL DcVYETRDTT YYLFWYKQPP SGELVFLIRR DATA SEQUENCE NSFDEQNEIS GRYSWNFQKS TSSFNFTITA SQVVDSAVYF cALSGFYNTD DATA SEQUENCE KLIFGTGTRL QVFPNIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPEDT DATA SEQUENCE FFPS 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 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.036 0.000 1.108 2 K N 0.517 120.908 120.400 -0.014 0.000 2.542 2 K HA 0.789 5.108 4.320 -0.003 0.000 0.259 2 K C -1.518 175.094 176.600 0.021 0.000 0.932 2 K CA -0.678 55.611 56.287 0.003 0.000 0.820 2 K CB 2.175 34.680 32.500 0.008 0.000 1.345 2 K HN 0.238 nan 8.250 nan 0.000 0.432 3 V N 2.726 122.654 119.914 0.023 0.000 2.340 3 V HA 0.297 4.415 4.120 -0.003 0.000 0.277 3 V C -0.824 175.300 176.094 0.050 0.000 1.017 3 V CA -0.815 61.507 62.300 0.037 0.000 0.820 3 V CB 1.339 33.151 31.823 -0.018 0.000 1.028 3 V HN 0.811 nan 8.190 nan 0.000 0.436 4 T N 4.527 119.115 114.554 0.058 0.000 2.747 4 T HA 0.348 4.696 4.350 -0.003 0.000 0.301 4 T C -0.039 174.703 174.700 0.070 0.000 0.952 4 T CA -0.258 61.876 62.100 0.055 0.000 0.983 4 T CB 0.499 69.391 68.868 0.041 0.000 0.930 4 T HN 0.637 nan 8.240 nan 0.000 0.494 5 Q N 1.875 121.718 119.800 0.071 0.000 2.465 5 Q HA 0.471 4.809 4.340 -0.003 0.000 0.237 5 Q C 1.054 177.099 176.000 0.076 0.000 1.051 5 Q CA -0.614 55.242 55.803 0.088 0.000 0.874 5 Q CB 1.211 30.000 28.738 0.085 0.000 1.207 5 Q HN 0.844 nan 8.270 nan 0.000 0.508 6 A N 3.301 126.165 122.820 0.074 0.000 1.898 6 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 6 A C 0.728 178.343 177.584 0.051 0.000 1.181 6 A CA 0.913 52.983 52.037 0.055 0.000 0.620 6 A CB 0.116 19.145 19.000 0.048 0.000 0.819 6 A HN 0.668 nan 8.150 nan 0.000 0.442 7 Q N 0.295 120.131 119.800 0.059 0.000 2.293 7 Q HA 0.281 4.619 4.340 -0.003 0.000 0.263 7 Q C 0.715 176.743 176.000 0.046 0.000 1.002 7 Q CA 0.198 56.031 55.803 0.049 0.000 0.910 7 Q CB 0.936 29.702 28.738 0.048 0.000 1.185 7 Q HN 0.446 nan 8.270 nan 0.000 0.401 8 T N 1.888 116.464 114.554 0.037 0.000 2.735 8 T HA -0.072 4.277 4.350 -0.003 0.000 0.256 8 T C 0.097 174.814 174.700 0.028 0.000 1.042 8 T CA 0.821 62.940 62.100 0.031 0.000 1.147 8 T CB 0.160 69.047 68.868 0.032 0.000 0.865 8 T HN 0.510 nan 8.240 nan 0.000 0.421 9 E N 0.111 120.330 120.200 0.032 0.000 2.287 9 E HA 0.400 4.748 4.350 -0.003 0.000 0.274 9 E C -1.794 174.824 176.600 0.030 0.000 0.896 9 E CA -0.405 56.014 56.400 0.033 0.000 0.788 9 E CB 1.124 30.850 29.700 0.044 0.000 1.244 9 E HN 0.035 nan 8.360 nan 0.000 0.408 10 I N 2.522 123.101 120.570 0.015 0.000 2.465 10 I HA 0.380 4.549 4.170 -0.003 0.000 0.291 10 I C -0.391 175.713 176.117 -0.022 0.000 1.014 10 I CA -0.629 60.671 61.300 -0.000 0.000 1.093 10 I CB 1.716 39.702 38.000 -0.024 0.000 1.267 10 I HN 0.381 nan 8.210 nan 0.000 0.431 11 S N 5.255 120.961 115.700 0.009 0.000 2.473 11 S HA 0.811 5.280 4.470 -0.003 0.000 0.307 11 S C -0.177 174.432 174.600 0.015 0.000 1.094 11 S CA -0.564 57.638 58.200 0.004 0.000 1.070 11 S CB 2.286 65.628 63.200 0.238 0.000 1.019 11 S HN 0.468 nan 8.310 nan 0.000 0.480 12 V N 0.678 120.559 119.914 -0.054 0.000 3.167 12 V HA 0.834 4.952 4.120 -0.003 0.000 0.310 12 V C -0.729 175.375 176.094 0.016 0.000 1.207 12 V CA -0.818 61.471 62.300 -0.019 0.000 1.059 12 V CB 1.536 33.316 31.823 -0.071 0.000 1.079 12 V HN 0.488 nan 8.190 nan 0.000 0.446 13 V N 0.749 120.672 119.914 0.014 0.000 2.547 13 V HA 0.409 4.528 4.120 -0.003 0.000 0.299 13 V C 0.383 176.463 176.094 -0.023 0.000 1.040 13 V CA -0.480 61.831 62.300 0.020 0.000 0.913 13 V CB 1.464 33.301 31.823 0.024 0.000 0.992 13 V HN 1.037 nan 8.190 nan 0.000 0.449 14 E N 2.918 123.102 120.200 -0.026 0.000 2.534 14 E HA -0.036 4.312 4.350 -0.003 0.000 0.264 14 E C 0.150 176.722 176.600 -0.047 0.000 0.981 14 E CA 0.882 57.255 56.400 -0.044 0.000 0.948 14 E CB 0.151 29.826 29.700 -0.042 0.000 0.934 14 E HN 0.797 nan 8.360 nan 0.000 0.459 15 D N 0.134 120.499 120.400 -0.058 0.000 2.466 15 D HA -0.173 4.465 4.640 -0.003 0.000 0.184 15 D C -0.267 175.991 176.300 -0.070 0.000 1.519 15 D CA 1.396 55.359 54.000 -0.061 0.000 1.769 15 D CB -0.705 40.066 40.800 -0.048 0.000 1.391 15 D HN 0.470 nan 8.370 nan 0.000 0.515 16 E N 1.675 121.835 120.200 -0.067 0.000 2.534 16 E HA 0.068 4.417 4.350 -0.003 0.000 0.264 16 E C -0.333 176.203 176.600 -0.106 0.000 0.981 16 E CA 0.802 57.157 56.400 -0.075 0.000 0.948 16 E CB 0.288 29.950 29.700 -0.064 0.000 0.934 16 E HN 0.228 nan 8.360 nan 0.000 0.459 17 D N 1.283 121.614 120.400 -0.115 0.000 2.225 17 D HA 0.275 4.913 4.640 -0.003 0.000 0.248 17 D C -0.626 175.565 176.300 -0.182 0.000 1.096 17 D CA -0.346 53.560 54.000 -0.156 0.000 0.863 17 D CB 1.392 42.106 40.800 -0.143 0.000 1.156 17 D HN -0.027 nan 8.370 nan 0.000 0.450 18 V N 1.434 121.192 119.914 -0.259 0.000 2.604 18 V HA 0.570 4.689 4.120 -0.003 0.000 0.305 18 V C 0.111 175.969 176.094 -0.394 0.000 1.043 18 V CA -0.755 61.370 62.300 -0.291 0.000 0.888 18 V CB 2.102 33.736 31.823 -0.315 0.000 0.995 18 V HN 0.485 nan 8.190 nan 0.000 0.429 19 T N 5.465 119.831 114.554 -0.313 0.000 2.833 19 T HA 0.572 4.921 4.350 -0.003 0.000 0.297 19 T C -0.407 174.138 174.700 -0.258 0.000 1.015 19 T CA -0.277 61.625 62.100 -0.330 0.000 0.963 19 T CB 0.672 69.417 68.868 -0.205 0.000 0.955 19 T HN 0.415 nan 8.240 nan 0.000 0.449 20 L N 3.534 124.550 121.223 -0.344 0.000 2.278 20 L HA 0.401 4.739 4.340 -0.003 0.000 0.287 20 L C 0.168 177.094 176.870 0.093 0.000 1.072 20 L CA -0.901 53.867 54.840 -0.119 0.000 0.819 20 L CB 0.379 42.353 42.059 -0.142 0.000 1.176 20 L HN 0.486 nan 8.230 nan 0.000 0.435 21 D N 1.699 122.197 120.400 0.163 0.000 2.362 21 D HA 0.279 4.918 4.640 -0.003 0.000 0.242 21 D C -0.523 176.012 176.300 0.391 0.000 1.132 21 D CA 0.020 54.159 54.000 0.231 0.000 0.907 21 D CB 1.383 42.265 40.800 0.136 0.000 1.195 21 D HN 0.431 nan 8.370 nan 0.000 0.429 22 c N 2.097 120.933 118.600 0.394 0.000 2.642 22 c HA 0.601 5.169 4.570 -0.003 0.000 0.344 22 c C -1.271 172.988 174.090 0.282 0.000 1.110 22 c CA -0.316 56.200 56.329 0.311 0.000 1.298 22 c CB 0.185 42.852 42.510 0.261 0.000 1.827 22 c HN 0.344 nan 8.230 nan 0.000 0.467 23 V N 6.321 126.343 119.914 0.179 0.000 2.769 23 V HA 0.719 4.837 4.120 -0.003 0.000 0.312 23 V C -0.832 175.329 176.094 0.112 0.000 1.061 23 V CA -0.448 61.904 62.300 0.088 0.000 0.931 23 V CB 1.932 33.760 31.823 0.007 0.000 1.010 23 V HN 0.867 nan 8.190 nan 0.000 0.433 24 Y N 0.433 120.740 120.300 0.013 0.000 2.581 24 Y HA 0.865 5.413 4.550 -0.003 0.000 0.345 24 Y C -0.700 175.156 175.900 -0.074 0.000 1.036 24 Y CA -1.263 56.806 58.100 -0.051 0.000 1.042 24 Y CB 1.681 40.082 38.460 -0.098 0.000 1.289 24 Y HN 0.567 nan 8.280 nan 0.000 0.471 25 E N 1.152 121.382 120.200 0.050 0.000 2.234 25 E HA 0.683 5.031 4.350 -0.003 0.000 0.266 25 E C -1.402 175.199 176.600 0.002 0.000 0.877 25 E CA -1.057 55.335 56.400 -0.013 0.000 0.758 25 E CB 2.533 32.215 29.700 -0.029 0.000 1.170 25 E HN 0.789 nan 8.360 nan 0.000 0.415 26 T N 0.536 115.072 114.554 -0.031 0.000 2.894 26 T HA 0.270 4.618 4.350 -0.003 0.000 0.309 26 T C 0.279 174.966 174.700 -0.022 0.000 1.208 26 T CA -1.058 60.994 62.100 -0.080 0.000 1.016 26 T CB 1.449 70.155 68.868 -0.269 0.000 1.192 26 T HN 0.590 nan 8.240 nan 0.000 0.491 27 R N -0.201 120.301 120.500 0.003 0.000 2.312 27 R HA 0.272 4.611 4.340 -0.003 0.000 0.205 27 R C -0.233 176.114 176.300 0.079 0.000 0.904 27 R CA -0.205 55.918 56.100 0.039 0.000 1.052 27 R CB 0.123 30.442 30.300 0.032 0.000 1.014 27 R HN 0.363 nan 8.270 nan 0.000 0.503 28 D N 1.834 122.289 120.400 0.092 0.000 2.389 28 D HA -0.002 4.636 4.640 -0.003 0.000 0.247 28 D C 0.619 177.103 176.300 0.307 0.000 1.128 28 D CA 0.495 54.609 54.000 0.190 0.000 0.884 28 D CB 1.839 42.773 40.800 0.224 0.000 1.194 28 D HN 0.283 nan 8.370 nan 0.000 0.441 29 T N -1.182 113.542 114.554 0.283 0.000 3.100 29 T HA 0.044 4.393 4.350 -0.003 0.000 0.253 29 T C 0.903 175.779 174.700 0.293 0.000 1.118 29 T CA 0.106 62.380 62.100 0.291 0.000 1.058 29 T CB 0.327 69.297 68.868 0.170 0.000 0.953 29 T HN 0.186 nan 8.240 nan 0.000 0.515 30 T N 1.797 116.559 114.554 0.346 0.000 2.916 30 T HA 0.636 4.984 4.350 -0.003 0.000 0.298 30 T C -1.890 173.065 174.700 0.426 0.000 1.031 30 T CA -0.770 61.464 62.100 0.224 0.000 0.993 30 T CB 1.266 70.228 68.868 0.157 0.000 1.045 30 T HN 0.507 nan 8.240 nan 0.000 0.454 31 Y N 1.112 121.610 120.300 0.330 0.000 2.810 31 Y HA 0.631 5.179 4.550 -0.003 0.000 0.355 31 Y C -1.918 173.990 175.900 0.014 0.000 1.211 31 Y CA -1.897 56.303 58.100 0.166 0.000 1.112 31 Y CB 0.487 38.900 38.460 -0.079 0.000 1.383 31 Y HN 0.758 nan 8.280 nan 0.000 0.458 32 Y N 0.085 120.203 120.300 -0.303 0.000 2.638 32 Y HA 0.935 5.483 4.550 -0.003 0.000 0.339 32 Y C -2.186 173.348 175.900 -0.610 0.000 1.084 32 Y CA -1.872 55.880 58.100 -0.580 0.000 1.068 32 Y CB 1.891 39.880 38.460 -0.786 0.000 1.294 32 Y HN 0.696 nan 8.280 nan 0.000 0.480 33 L N 2.218 123.051 121.223 -0.648 0.000 2.401 33 L HA 0.551 4.889 4.340 -0.003 0.000 0.266 33 L C -1.342 175.351 176.870 -0.296 0.000 0.991 33 L CA -0.513 53.963 54.840 -0.607 0.000 0.818 33 L CB 2.503 44.236 42.059 -0.544 0.000 1.321 33 L HN 0.698 nan 8.230 nan 0.000 0.413 34 F N 0.213 120.039 119.950 -0.207 0.000 2.469 34 F HA 0.396 4.921 4.527 -0.002 0.000 0.332 34 F C -0.809 174.919 175.800 -0.121 0.000 1.103 34 F CA -0.659 57.294 58.000 -0.080 0.000 0.979 34 F CB 1.760 40.805 39.000 0.075 0.000 1.137 34 F HN 0.340 nan 8.300 nan 0.000 0.463 35 W N 3.103 124.420 121.300 0.027 0.000 2.429 35 W HA 0.455 5.113 4.660 -0.002 0.000 0.314 35 W C -1.103 175.339 176.519 -0.129 0.000 1.062 35 W CA -0.547 56.792 57.345 -0.010 0.000 1.211 35 W CB 1.000 30.360 29.460 -0.167 0.000 1.305 35 W HN 0.330 nan 8.180 nan 0.000 0.476 36 Y N 2.336 122.819 120.300 0.305 0.000 2.487 36 Y HA 0.415 4.963 4.550 -0.003 0.000 0.337 36 Y C 0.177 176.251 175.900 0.289 0.000 1.076 36 Y CA -1.093 57.142 58.100 0.224 0.000 1.115 36 Y CB 1.877 40.495 38.460 0.263 0.000 1.235 36 Y HN 0.182 nan 8.280 nan 0.000 0.468 37 K N 2.170 122.741 120.400 0.284 0.000 2.207 37 K HA 0.371 4.690 4.320 -0.003 0.000 0.255 37 K C -1.376 175.287 176.600 0.104 0.000 0.941 37 K CA -0.764 55.574 56.287 0.084 0.000 0.825 37 K CB 1.358 33.871 32.500 0.021 0.000 1.119 37 K HN 0.741 nan 8.250 nan 0.000 0.430 38 Q N 5.659 125.451 119.800 -0.014 0.000 2.490 38 Q HA 0.333 4.672 4.340 -0.003 0.000 0.255 38 Q C -2.461 173.514 176.000 -0.043 0.000 0.997 38 Q CA -2.116 53.712 55.803 0.042 0.000 0.709 38 Q CB 1.506 30.343 28.738 0.166 0.000 1.255 38 Q HN 0.369 nan 8.270 nan 0.000 0.486 39 P HA 0.158 nan 4.420 nan 0.000 0.272 39 P C -2.249 175.052 177.300 0.003 0.000 1.240 39 P CA -1.162 61.926 63.100 -0.019 0.000 0.791 39 P CB 0.553 32.258 31.700 0.009 0.000 0.978 40 P HA -0.143 nan 4.420 nan 0.000 0.219 40 P C 1.768 179.081 177.300 0.022 0.000 1.144 40 P CA 1.490 64.600 63.100 0.017 0.000 0.806 40 P CB -0.208 31.504 31.700 0.020 0.000 0.771 41 S N -2.459 113.253 115.700 0.021 0.000 2.447 41 S HA 0.064 4.533 4.470 -0.003 0.000 0.233 41 S C 1.708 176.320 174.600 0.020 0.000 1.006 41 S CA 1.426 59.638 58.200 0.021 0.000 0.957 41 S CB -0.666 62.547 63.200 0.022 0.000 0.773 41 S HN 0.347 nan 8.310 nan 0.000 0.507 42 G N 0.977 109.790 108.800 0.022 0.000 2.376 42 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.208 42 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.208 42 G C 0.019 174.928 174.900 0.016 0.000 1.032 42 G CA 0.092 45.204 45.100 0.019 0.000 0.641 42 G HN 0.617 nan 8.290 nan 0.000 0.503 43 E N 1.955 122.168 120.200 0.021 0.000 2.409 43 E HA 0.391 4.740 4.350 -0.003 0.000 0.257 43 E C -0.244 176.385 176.600 0.049 0.000 1.150 43 E CA -0.211 56.203 56.400 0.023 0.000 0.942 43 E CB 0.775 30.494 29.700 0.032 0.000 0.979 43 E HN 0.480 nan 8.360 nan 0.000 0.447 44 L N 1.804 123.062 121.223 0.057 0.000 2.264 44 L HA 0.257 4.596 4.340 -0.003 0.000 0.287 44 L C -0.382 176.675 176.870 0.312 0.000 1.039 44 L CA -0.907 54.025 54.840 0.152 0.000 0.829 44 L CB 1.556 43.599 42.059 -0.027 0.000 1.211 44 L HN 0.281 nan 8.230 nan 0.000 0.427 45 V N 4.232 124.314 119.914 0.280 0.000 2.407 45 V HA 0.203 4.321 4.120 -0.003 0.000 0.278 45 V C 0.065 176.183 176.094 0.040 0.000 1.037 45 V CA -0.464 61.950 62.300 0.191 0.000 0.900 45 V CB 1.439 33.335 31.823 0.122 0.000 0.983 45 V HN 0.416 nan 8.190 nan 0.000 0.459 46 F N 5.522 125.285 119.950 -0.310 0.000 2.563 46 F HA 0.208 4.734 4.527 -0.003 0.000 0.363 46 F C 0.717 176.300 175.800 -0.362 0.000 1.123 46 F CA 0.497 58.052 58.000 -0.741 0.000 1.307 46 F CB 0.561 39.222 39.000 -0.565 0.000 1.115 46 F HN 0.426 nan 8.300 nan 0.000 0.592 47 L N 4.227 124.715 121.223 -1.226 0.000 2.666 47 L HA 0.416 4.754 4.340 -0.003 0.000 0.184 47 L C -0.613 175.595 176.870 -1.102 0.000 1.092 47 L CA -0.184 54.211 54.840 -0.742 0.000 0.857 47 L CB 0.262 42.087 42.059 -0.390 0.000 1.281 47 L HN 0.543 nan 8.230 nan 0.000 0.489 48 I N -0.915 118.767 120.570 -1.481 0.000 2.918 48 I HA 0.424 4.592 4.170 -0.003 0.000 0.301 48 I C -1.391 174.446 176.117 -0.466 0.000 1.312 48 I CA -0.353 60.313 61.300 -1.056 0.000 1.007 48 I CB 2.408 39.408 38.000 -1.666 0.000 1.281 48 I HN -0.068 nan 8.210 nan 0.000 0.440 49 R N 4.248 124.743 120.500 -0.007 0.000 2.575 49 R HA 0.712 5.050 4.340 -0.003 0.000 0.293 49 R C -1.656 174.610 176.300 -0.057 0.000 0.983 49 R CA -0.860 55.370 56.100 0.216 0.000 0.887 49 R CB 1.864 32.462 30.300 0.497 0.000 1.184 49 R HN 0.670 nan 8.270 nan 0.000 0.445 50 R N 2.797 123.159 120.500 -0.231 0.000 2.515 50 R HA 0.363 4.701 4.340 -0.003 0.000 0.291 50 R C -1.202 174.693 176.300 -0.674 0.000 1.046 50 R CA -0.564 55.233 56.100 -0.505 0.000 0.914 50 R CB 0.849 30.671 30.300 -0.797 0.000 1.191 50 R HN 0.600 nan 8.270 nan 0.000 0.435 51 N N 0.964 119.266 118.700 -0.662 0.000 2.525 51 N HA 0.005 4.744 4.740 -0.003 0.000 0.271 51 N C 0.591 175.465 175.510 -1.060 0.000 1.194 51 N CA 0.328 52.868 53.050 -0.850 0.000 0.964 51 N CB 1.578 39.289 38.487 -1.293 0.000 1.126 51 N HN 0.751 nan 8.380 nan 0.000 0.452 52 S N 0.443 115.590 115.700 -0.921 0.000 2.474 52 S HA -0.136 4.333 4.470 -0.003 0.000 0.235 52 S C 1.288 175.764 174.600 -0.206 0.000 0.997 52 S CA 0.767 58.590 58.200 -0.628 0.000 0.949 52 S CB -0.598 61.983 63.200 -1.032 0.000 0.766 52 S HN 0.631 nan 8.310 nan 0.000 0.517 53 F N 0.409 120.285 119.950 -0.122 0.000 2.746 53 F HA 0.489 5.014 4.527 -0.002 0.000 0.297 53 F C 0.075 175.871 175.800 -0.006 0.000 1.113 53 F CA -1.405 56.570 58.000 -0.042 0.000 1.367 53 F CB -0.658 38.294 39.000 -0.079 0.000 1.111 53 F HN -0.082 nan 8.300 nan 0.000 0.590 54 D N 2.419 122.707 120.400 -0.187 0.000 2.414 54 D HA -0.009 4.629 4.640 -0.003 0.000 0.242 54 D C 1.120 177.469 176.300 0.081 0.000 1.129 54 D CA 0.232 54.200 54.000 -0.053 0.000 0.885 54 D CB 1.062 41.733 40.800 -0.214 0.000 1.198 54 D HN 0.374 nan 8.370 nan 0.000 0.437 55 E N 0.899 121.170 120.200 0.118 0.000 2.012 55 E HA -0.226 4.123 4.350 -0.003 0.000 0.197 55 E C 0.469 177.197 176.600 0.212 0.000 1.007 55 E CA 1.020 57.511 56.400 0.152 0.000 0.816 55 E CB 0.135 29.904 29.700 0.116 0.000 0.762 55 E HN 0.141 nan 8.360 nan 0.000 0.451 56 Q N 0.555 120.481 119.800 0.209 0.000 4.263 56 Q HA 0.117 4.456 4.340 -0.003 0.000 0.137 56 Q C -2.058 174.047 176.000 0.174 0.000 0.848 56 Q CA 0.094 55.986 55.803 0.149 0.000 0.805 56 Q CB -0.482 28.311 28.738 0.092 0.000 1.527 56 Q HN 0.099 nan 8.270 nan 0.000 0.464 57 N N 1.684 120.489 118.700 0.176 0.000 2.429 57 N HA 0.044 4.782 4.740 -0.003 0.000 0.271 57 N C -0.565 175.061 175.510 0.194 0.000 1.272 57 N CA 0.361 53.531 53.050 0.199 0.000 0.921 57 N CB 0.530 39.112 38.487 0.159 0.000 1.128 57 N HN 0.291 nan 8.380 nan 0.000 0.481 58 E N 2.614 122.971 120.200 0.263 0.000 2.206 58 E HA 0.099 4.447 4.350 -0.003 0.000 0.244 58 E C 0.081 176.871 176.600 0.316 0.000 1.055 58 E CA -0.233 56.335 56.400 0.279 0.000 0.970 58 E CB 0.096 29.973 29.700 0.294 0.000 1.256 58 E HN 0.634 nan 8.360 nan 0.000 0.456 59 I N -1.110 119.577 120.570 0.195 0.000 3.184 59 I HA 0.218 4.387 4.170 -0.003 0.000 0.311 59 I C -0.097 176.088 176.117 0.112 0.000 1.243 59 I CA -0.380 60.996 61.300 0.127 0.000 1.393 59 I CB 0.172 38.215 38.000 0.072 0.000 1.471 59 I HN -0.077 nan 8.210 nan 0.000 0.540 60 S N 2.848 118.652 115.700 0.174 0.000 2.430 60 S HA 0.689 5.158 4.470 -0.003 0.000 0.289 60 S C 0.789 175.455 174.600 0.110 0.000 1.143 60 S CA 0.269 58.555 58.200 0.143 0.000 1.067 60 S CB 0.988 64.295 63.200 0.178 0.000 0.964 60 S HN 1.001 nan 8.310 nan 0.000 0.485 61 G N 3.981 112.804 108.800 0.037 0.000 2.542 61 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.235 61 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.235 61 G C 0.507 175.362 174.900 -0.075 0.000 1.286 61 G CA -0.098 44.985 45.100 -0.029 0.000 0.904 61 G HN 0.635 nan 8.290 nan 0.000 0.577 62 R N -0.728 119.669 120.500 -0.171 0.000 2.153 62 R HA 0.078 4.416 4.340 -0.003 0.000 0.218 62 R C 0.546 176.764 176.300 -0.137 0.000 1.072 62 R CA 0.808 56.793 56.100 -0.191 0.000 0.990 62 R CB -0.034 30.105 30.300 -0.268 0.000 0.889 62 R HN 0.397 nan 8.270 nan 0.000 0.452 63 Y N 1.207 121.410 120.300 -0.162 0.000 2.346 63 Y HA 0.242 4.791 4.550 -0.002 0.000 0.330 63 Y C 0.510 176.125 175.900 -0.475 0.000 1.178 63 Y CA -1.125 56.775 58.100 -0.334 0.000 1.331 63 Y CB 1.243 39.512 38.460 -0.317 0.000 1.253 63 Y HN -0.148 nan 8.280 nan 0.000 0.529 64 S N 4.116 119.484 115.700 -0.552 0.000 2.546 64 S HA 0.602 5.071 4.470 -0.003 0.000 0.272 64 S C -1.890 172.357 174.600 -0.589 0.000 1.140 64 S CA -0.716 57.242 58.200 -0.403 0.000 0.920 64 S CB 0.701 63.779 63.200 -0.204 0.000 1.083 64 S HN 0.592 nan 8.310 nan 0.000 0.476 65 W N 3.964 125.270 121.300 0.010 0.000 2.600 65 W HA 0.385 5.044 4.660 -0.002 0.000 0.325 65 W C -0.126 176.464 176.519 0.118 0.000 1.034 65 W CA -0.765 56.539 57.345 -0.070 0.000 1.226 65 W CB 1.494 30.843 29.460 -0.185 0.000 1.379 65 W HN 0.742 nan 8.180 nan 0.000 0.466 66 N N 3.310 122.196 118.700 0.310 0.000 2.501 66 N HA 0.202 4.940 4.740 -0.003 0.000 0.245 66 N C -1.619 174.245 175.510 0.590 0.000 0.974 66 N CA -0.390 52.875 53.050 0.359 0.000 0.941 66 N CB 0.724 39.324 38.487 0.188 0.000 1.122 66 N HN 0.257 nan 8.380 nan 0.000 0.507 67 F N 4.016 124.277 119.950 0.518 0.000 2.350 67 F HA 0.305 4.830 4.527 -0.003 0.000 0.365 67 F C -0.492 175.474 175.800 0.276 0.000 1.122 67 F CA -0.521 57.780 58.000 0.502 0.000 1.139 67 F CB 0.808 39.976 39.000 0.281 0.000 1.220 67 F HN 0.379 nan 8.300 nan 0.000 0.499 68 Q N 6.844 126.508 119.800 -0.226 0.000 2.560 68 Q HA 0.092 4.431 4.340 -0.003 0.000 0.238 68 Q C 1.030 176.755 176.000 -0.457 0.000 1.079 68 Q CA -0.288 55.352 55.803 -0.271 0.000 0.866 68 Q CB 1.443 30.142 28.738 -0.065 0.000 1.153 68 Q HN 0.822 nan 8.270 nan 0.000 0.530 69 K N 1.122 121.090 120.400 -0.720 0.000 2.360 69 K HA -0.168 4.150 4.320 -0.003 0.000 0.201 69 K C 1.526 178.041 176.600 -0.142 0.000 1.046 69 K CA 1.617 57.633 56.287 -0.451 0.000 0.940 69 K CB 0.408 32.768 32.500 -0.235 0.000 0.748 69 K HN 0.468 nan 8.250 nan 0.000 0.465 70 S N -0.803 114.820 115.700 -0.129 0.000 2.377 70 S HA -0.069 4.399 4.470 -0.003 0.000 0.223 70 S C 1.691 176.243 174.600 -0.079 0.000 1.030 70 S CA 1.295 59.455 58.200 -0.067 0.000 0.970 70 S CB -0.255 62.919 63.200 -0.044 0.000 0.830 70 S HN 0.258 nan 8.310 nan 0.000 0.473 71 T N 0.728 115.223 114.554 -0.099 0.000 3.129 71 T HA 0.297 4.646 4.350 -0.003 0.000 0.251 71 T C 0.504 175.103 174.700 -0.167 0.000 1.117 71 T CA 0.474 62.516 62.100 -0.096 0.000 1.034 71 T CB -0.319 68.514 68.868 -0.058 0.000 0.968 71 T HN 0.334 nan 8.240 nan 0.000 0.526 72 S N 1.575 117.125 115.700 -0.251 0.000 3.706 72 S HA -0.144 4.324 4.470 -0.003 0.000 0.363 72 S C 0.455 174.762 174.600 -0.488 0.000 0.999 72 S CA 0.458 58.306 58.200 -0.588 0.000 1.143 72 S CB -1.687 61.084 63.200 -0.715 0.000 0.902 72 S HN 0.952 nan 8.310 nan 0.000 0.476 73 S N 0.193 115.844 115.700 -0.081 0.000 2.638 73 S HA 0.895 5.363 4.470 -0.003 0.000 0.302 73 S C -0.811 174.105 174.600 0.527 0.000 1.096 73 S CA -0.832 57.480 58.200 0.187 0.000 0.953 73 S CB 2.059 65.333 63.200 0.123 0.000 1.107 73 S HN 0.478 nan 8.310 nan 0.000 0.503 74 F N 1.698 121.914 119.950 0.442 0.000 2.706 74 F HA 0.413 4.939 4.527 -0.002 0.000 0.365 74 F C -1.083 175.134 175.800 0.695 0.000 1.469 74 F CA -1.173 57.194 58.000 0.613 0.000 1.110 74 F CB -0.160 39.254 39.000 0.690 0.000 1.893 74 F HN 0.538 nan 8.300 nan 0.000 0.573 75 N N 2.208 121.142 118.700 0.390 0.000 2.483 75 N HA 0.084 4.822 4.740 -0.003 0.000 0.264 75 N C -0.854 174.612 175.510 -0.074 0.000 1.197 75 N CA 0.278 53.444 53.050 0.194 0.000 0.927 75 N CB 0.411 38.955 38.487 0.095 0.000 1.065 75 N HN 0.306 nan 8.380 nan 0.000 0.461 76 F N 1.867 121.455 119.950 -0.604 0.000 2.404 76 F HA 0.375 4.901 4.527 -0.002 0.000 0.354 76 F C -0.187 175.117 175.800 -0.826 0.000 1.122 76 F CA -0.791 56.515 58.000 -1.157 0.000 1.080 76 F CB 0.563 38.328 39.000 -2.058 0.000 1.131 76 F HN 0.179 nan 8.300 nan 0.000 0.471 77 T N 7.933 121.944 114.554 -0.906 0.000 2.792 77 T HA 0.571 4.920 4.350 -0.003 0.000 0.280 77 T C -0.175 173.969 174.700 -0.927 0.000 0.990 77 T CA -0.416 61.204 62.100 -0.800 0.000 0.960 77 T CB 0.942 69.557 68.868 -0.421 0.000 0.939 77 T HN 0.393 nan 8.240 nan 0.000 0.439 78 I N 3.790 123.856 120.570 -0.840 0.000 2.362 78 I HA 0.347 4.515 4.170 -0.003 0.000 0.289 78 I C 0.706 176.630 176.117 -0.321 0.000 0.994 78 I CA -0.831 60.149 61.300 -0.533 0.000 1.158 78 I CB 1.625 39.317 38.000 -0.514 0.000 1.315 78 I HN 0.617 nan 8.210 nan 0.000 0.451 79 T N 2.516 116.935 114.554 -0.225 0.000 2.829 79 T HA 0.654 5.002 4.350 -0.003 0.000 0.282 79 T C 0.408 175.025 174.700 -0.138 0.000 0.990 79 T CA -0.374 61.625 62.100 -0.168 0.000 1.028 79 T CB 1.710 70.495 68.868 -0.138 0.000 0.951 79 T HN 1.015 nan 8.240 nan 0.000 0.460 80 A N 2.309 125.059 122.820 -0.117 0.000 2.475 80 A HA 0.040 4.359 4.320 -0.003 0.000 0.295 80 A C 0.756 178.281 177.584 -0.099 0.000 1.457 80 A CA 0.294 52.273 52.037 -0.097 0.000 0.734 80 A CB -2.564 16.385 19.000 -0.085 0.000 1.118 80 A HN 2.093 nan 8.150 nan 0.000 0.400 81 S N 0.093 115.730 115.700 -0.104 0.000 2.580 81 S HA 0.565 5.033 4.470 -0.003 0.000 0.266 81 S C 0.109 174.667 174.600 -0.071 0.000 1.354 81 S CA 0.425 58.567 58.200 -0.096 0.000 1.008 81 S CB 0.968 64.099 63.200 -0.115 0.000 0.898 81 S HN 0.900 nan 8.310 nan 0.000 0.555 82 Q N -0.758 119.011 119.800 -0.053 0.000 2.605 82 Q HA 0.434 4.773 4.340 -0.003 0.000 0.296 82 Q C 1.056 177.033 176.000 -0.037 0.000 1.056 82 Q CA -0.716 55.061 55.803 -0.043 0.000 0.778 82 Q CB 1.678 30.396 28.738 -0.035 0.000 1.497 82 Q HN 0.594 nan 8.270 nan 0.000 0.443 83 V N -1.679 118.213 119.914 -0.037 0.000 2.548 83 V HA -0.112 4.007 4.120 -0.003 0.000 0.249 83 V C 1.755 177.840 176.094 -0.016 0.000 1.055 83 V CA 1.619 63.895 62.300 -0.040 0.000 1.065 83 V CB -1.021 30.779 31.823 -0.038 0.000 0.681 83 V HN 0.681 nan 8.190 nan 0.000 0.462 84 V N -1.515 118.400 119.914 0.002 0.000 2.759 84 V HA -0.141 3.977 4.120 -0.003 0.000 0.256 84 V C 2.173 178.307 176.094 0.066 0.000 1.080 84 V CA 2.099 64.415 62.300 0.027 0.000 1.101 84 V CB -1.266 30.573 31.823 0.028 0.000 0.698 84 V HN 0.446 nan 8.190 nan 0.000 0.477 85 D N 0.880 121.329 120.400 0.081 0.000 2.350 85 D HA -0.005 4.634 4.640 -0.003 0.000 0.216 85 D C 1.057 177.461 176.300 0.173 0.000 0.968 85 D CA 0.761 54.865 54.000 0.174 0.000 0.894 85 D CB -0.146 40.735 40.800 0.136 0.000 0.909 85 D HN 0.521 nan 8.370 nan 0.000 0.520 86 S N 0.558 116.291 115.700 0.054 0.000 2.506 86 S HA 0.416 4.884 4.470 -0.003 0.000 0.291 86 S C 0.261 174.855 174.600 -0.010 0.000 1.230 86 S CA -0.279 57.924 58.200 0.005 0.000 1.107 86 S CB 0.811 63.969 63.200 -0.070 0.000 0.942 86 S HN 0.294 nan 8.310 nan 0.000 0.502 87 A N 3.372 126.176 122.820 -0.028 0.000 2.557 87 A HA 0.711 5.029 4.320 -0.003 0.000 0.292 87 A C -1.236 176.237 177.584 -0.185 0.000 1.139 87 A CA -0.704 51.215 52.037 -0.198 0.000 0.665 87 A CB 0.903 19.592 19.000 -0.519 0.000 1.285 87 A HN 0.483 nan 8.150 nan 0.000 0.433 88 V N 1.108 120.892 119.914 -0.216 0.000 2.350 88 V HA 0.380 4.498 4.120 -0.003 0.000 0.276 88 V C -1.373 174.570 176.094 -0.252 0.000 1.028 88 V CA -0.033 62.156 62.300 -0.184 0.000 0.860 88 V CB 0.338 32.074 31.823 -0.144 0.000 0.990 88 V HN 0.632 nan 8.190 nan 0.000 0.453 89 Y N 4.913 125.192 120.300 -0.035 0.000 2.385 89 Y HA 0.544 5.093 4.550 -0.003 0.000 0.341 89 Y C -0.087 175.902 175.900 0.148 0.000 0.965 89 Y CA -0.494 57.721 58.100 0.191 0.000 1.180 89 Y CB 1.014 39.683 38.460 0.348 0.000 1.139 89 Y HN 0.503 nan 8.280 nan 0.000 0.502 90 F N 2.161 122.390 119.950 0.465 0.000 2.399 90 F HA 0.457 4.983 4.527 -0.002 0.000 0.334 90 F C 0.249 176.103 175.800 0.090 0.000 1.097 90 F CA -0.684 57.503 58.000 0.311 0.000 1.076 90 F CB 0.960 40.177 39.000 0.362 0.000 1.162 90 F HN 0.382 nan 8.300 nan 0.000 0.495 91 c N 3.225 121.793 118.600 -0.053 0.000 2.376 91 c HA 0.940 5.509 4.570 -0.003 0.000 0.335 91 c C -0.310 173.618 174.090 -0.270 0.000 1.229 91 c CA -0.255 55.721 56.329 -0.589 0.000 1.867 91 c CB -0.402 41.585 42.510 -0.872 0.000 2.319 91 c HN 0.930 nan 8.230 nan 0.000 0.515 92 A N 4.701 127.283 122.820 -0.396 0.000 2.498 92 A HA 0.866 5.184 4.320 -0.003 0.000 0.298 92 A C -1.472 175.775 177.584 -0.562 0.000 1.075 92 A CA -0.545 51.129 52.037 -0.606 0.000 0.714 92 A CB 1.453 19.820 19.000 -1.055 0.000 1.299 92 A HN 1.348 nan 8.150 nan 0.000 0.407 93 L N 0.860 121.726 121.223 -0.596 0.000 2.401 93 L HA 0.914 5.253 4.340 -0.003 0.000 0.266 93 L C -0.439 176.027 176.870 -0.672 0.000 0.991 93 L CA 0.133 54.587 54.840 -0.643 0.000 0.818 93 L CB 2.175 43.932 42.059 -0.502 0.000 1.321 93 L HN 0.996 nan 8.230 nan 0.000 0.413 94 S N 2.022 117.210 115.700 -0.855 0.000 2.570 94 S HA 0.873 5.341 4.470 -0.003 0.000 0.270 94 S C -0.452 173.874 174.600 -0.456 0.000 1.149 94 S CA -0.073 57.720 58.200 -0.678 0.000 0.837 94 S CB 1.257 63.967 63.200 -0.817 0.000 1.124 94 S HN 1.202 nan 8.310 nan 0.000 0.465 95 G N 0.700 109.401 108.800 -0.164 0.000 2.528 95 G HA2 0.516 4.474 3.960 -0.003 0.000 0.289 95 G HA3 0.516 4.474 3.960 -0.003 0.000 0.289 95 G C -0.220 174.673 174.900 -0.012 0.000 1.192 95 G CA -0.510 44.611 45.100 0.035 0.000 0.921 95 G HN 0.625 nan 8.290 nan 0.000 0.512 96 F N -0.833 118.951 119.950 -0.277 0.000 2.811 96 F HA 0.270 4.795 4.527 -0.003 0.000 0.301 96 F C 0.144 175.540 175.800 -0.673 0.000 1.151 96 F CA 0.179 57.844 58.000 -0.558 0.000 1.412 96 F CB -0.051 38.440 39.000 -0.850 0.000 1.113 96 F HN 0.205 nan 8.300 nan 0.000 0.579 97 Y N 0.024 120.445 120.300 0.202 0.000 2.468 97 Y HA 0.185 4.735 4.550 0.000 0.000 0.342 97 Y C 1.443 177.392 175.900 0.083 0.000 1.021 97 Y CA -1.542 56.635 58.100 0.129 0.000 1.079 97 Y CB 0.470 38.996 38.460 0.110 0.000 1.226 97 Y HN -0.147 nan 8.280 nan 0.000 0.460 98 N N -0.298 118.529 118.700 0.211 0.000 2.132 98 N HA -0.251 4.487 4.740 -0.003 0.000 0.191 98 N C 1.313 176.890 175.510 0.111 0.000 1.015 98 N CA 2.398 55.523 53.050 0.125 0.000 0.864 98 N CB -1.210 37.338 38.487 0.102 0.000 1.006 98 N HN 0.844 nan 8.380 nan 0.000 0.430 99 T N -2.900 111.735 114.554 0.134 0.000 2.995 99 T HA -0.039 4.309 4.350 -0.003 0.000 0.269 99 T C 0.318 175.074 174.700 0.095 0.000 1.091 99 T CA 0.414 62.572 62.100 0.098 0.000 1.128 99 T CB -0.279 68.641 68.868 0.087 0.000 0.891 99 T HN 0.089 nan 8.240 nan 0.000 0.492 100 D N 1.929 122.405 120.400 0.126 0.000 2.341 100 D HA 0.338 4.976 4.640 -0.003 0.000 0.245 100 D C 0.075 176.398 176.300 0.039 0.000 1.106 100 D CA -0.145 53.910 54.000 0.092 0.000 0.905 100 D CB 1.099 41.971 40.800 0.121 0.000 1.202 100 D HN 0.373 nan 8.370 nan 0.000 0.426 101 K N 0.422 120.828 120.400 0.009 0.000 2.107 101 K HA 0.461 4.780 4.320 -0.003 0.000 0.251 101 K C -0.358 176.201 176.600 -0.067 0.000 1.012 101 K CA -0.737 55.543 56.287 -0.012 0.000 0.920 101 K CB 0.831 33.325 32.500 -0.010 0.000 1.033 101 K HN 0.194 nan 8.250 nan 0.000 0.478 102 L N 2.760 123.947 121.223 -0.060 0.000 2.343 102 L HA 0.420 4.759 4.340 -0.003 0.000 0.278 102 L C -1.471 175.343 176.870 -0.093 0.000 0.996 102 L CA -0.437 54.319 54.840 -0.140 0.000 0.831 102 L CB 0.940 42.953 42.059 -0.076 0.000 1.232 102 L HN 0.416 nan 8.230 nan 0.000 0.413 103 I N 4.307 124.756 120.570 -0.203 0.000 2.562 103 I HA 0.445 4.613 4.170 -0.003 0.000 0.301 103 I C -0.503 175.481 176.117 -0.222 0.000 1.003 103 I CA -0.388 60.859 61.300 -0.088 0.000 1.127 103 I CB 1.501 39.457 38.000 -0.073 0.000 1.304 103 I HN 0.420 nan 8.210 nan 0.000 0.446 104 F N 1.572 121.491 119.950 -0.050 0.000 2.507 104 F HA 0.707 5.232 4.527 -0.003 0.000 0.327 104 F C 1.035 176.868 175.800 0.055 0.000 1.068 104 F CA -0.415 57.582 58.000 -0.005 0.000 0.965 104 F CB 1.783 40.752 39.000 -0.051 0.000 1.192 104 F HN 0.526 nan 8.300 nan 0.000 0.476 105 G N -0.559 108.408 108.800 0.278 0.000 2.588 105 G HA2 0.344 4.302 3.960 -0.003 0.000 0.281 105 G HA3 0.344 4.302 3.960 -0.003 0.000 0.281 105 G C 0.878 175.956 174.900 0.297 0.000 1.236 105 G CA 0.090 45.314 45.100 0.206 0.000 0.969 105 G HN 0.757 nan 8.290 nan 0.000 0.504 106 T N -2.717 111.943 114.554 0.175 0.000 2.929 106 T HA 0.313 4.662 4.350 -0.003 0.000 0.271 106 T C 1.326 176.060 174.700 0.058 0.000 1.085 106 T CA 1.264 63.452 62.100 0.146 0.000 1.125 106 T CB -0.730 68.187 68.868 0.081 0.000 0.874 106 T HN 2.394 nan 8.240 nan 0.000 0.494 107 G N -0.252 108.498 108.800 -0.082 0.000 2.690 107 G HA2 0.109 4.068 3.960 -0.003 0.000 0.686 107 G HA3 0.109 4.068 3.960 -0.003 0.000 0.686 107 G C -0.601 174.197 174.900 -0.170 0.000 1.277 107 G CA -0.551 44.252 45.100 -0.494 0.000 0.799 107 G HN 0.731 nan 8.290 nan 0.000 0.613 108 T N 0.854 115.353 114.554 -0.092 0.000 2.881 108 T HA 0.576 4.924 4.350 -0.003 0.000 0.291 108 T C 0.237 174.969 174.700 0.054 0.000 0.990 108 T CA -0.714 61.409 62.100 0.038 0.000 0.976 108 T CB 1.786 70.739 68.868 0.142 0.000 0.970 108 T HN 0.729 nan 8.240 nan 0.000 0.438 109 R N 2.709 123.223 120.500 0.023 0.000 2.210 109 R HA 0.433 4.771 4.340 -0.003 0.000 0.338 109 R C -0.774 175.549 176.300 0.039 0.000 1.062 109 R CA -0.733 55.380 56.100 0.022 0.000 0.902 109 R CB 0.118 30.422 30.300 0.006 0.000 1.050 109 R HN 0.421 nan 8.270 nan 0.000 0.461 110 L N 4.429 125.701 121.223 0.081 0.000 2.255 110 L HA 0.268 4.607 4.340 -0.003 0.000 0.289 110 L C -0.932 175.892 176.870 -0.076 0.000 1.046 110 L CA 0.243 55.105 54.840 0.037 0.000 0.816 110 L CB 1.442 43.597 42.059 0.161 0.000 1.197 110 L HN 0.604 nan 8.230 nan 0.000 0.427 111 Q N 4.132 123.805 119.800 -0.212 0.000 2.368 111 Q HA 0.469 4.808 4.340 -0.003 0.000 0.263 111 Q C -1.037 174.565 176.000 -0.664 0.000 1.009 111 Q CA -0.497 55.000 55.803 -0.509 0.000 0.818 111 Q CB 2.077 30.399 28.738 -0.693 0.000 1.239 111 Q HN 0.525 nan 8.270 nan 0.000 0.464 112 V N 4.770 124.380 119.914 -0.506 0.000 2.240 112 V HA 0.283 4.401 4.120 -0.003 0.000 0.265 112 V C -0.445 175.472 176.094 -0.296 0.000 1.073 112 V CA -0.496 61.603 62.300 -0.335 0.000 0.857 112 V CB -0.621 31.106 31.823 -0.161 0.000 1.114 112 V HN 0.640 nan 8.190 nan 0.000 0.469 113 F N 6.104 126.035 119.950 -0.031 0.000 2.484 113 F HA 0.311 4.836 4.527 -0.002 0.000 0.360 113 F C -1.304 174.454 175.800 -0.070 0.000 1.101 113 F CA -2.097 55.873 58.000 -0.051 0.000 1.251 113 F CB 0.472 39.447 39.000 -0.041 0.000 1.132 113 F HN 0.268 nan 8.300 nan 0.000 0.570 114 P HA -0.095 nan 4.420 nan 0.000 0.272 114 P C -0.615 176.666 177.300 -0.031 0.000 1.230 114 P CA -0.310 62.779 63.100 -0.018 0.000 0.788 114 P CB 0.640 32.288 31.700 -0.085 0.000 0.949 115 N N 2.707 121.376 118.700 -0.051 0.000 3.124 115 N HA 0.077 4.815 4.740 -0.003 0.000 0.284 115 N C -0.221 175.243 175.510 -0.077 0.000 1.209 115 N CA -0.302 52.719 53.050 -0.049 0.000 1.149 115 N CB -0.459 38.006 38.487 -0.038 0.000 1.434 115 N HN 0.218 nan 8.380 nan 0.000 0.529 116 I N 2.702 123.211 120.570 -0.103 0.000 2.671 116 I HA -0.071 4.098 4.170 -0.003 0.000 0.285 116 I C 1.563 177.634 176.117 -0.075 0.000 1.148 116 I CA 0.412 61.632 61.300 -0.134 0.000 1.386 116 I CB 0.644 38.536 38.000 -0.180 0.000 1.406 116 I HN 0.335 nan 8.210 nan 0.000 0.540 117 Q N 4.435 124.201 119.800 -0.057 0.000 2.259 117 Q HA 0.034 4.372 4.340 -0.003 0.000 0.201 117 Q C 0.236 176.241 176.000 0.007 0.000 0.938 117 Q CA 1.008 56.800 55.803 -0.017 0.000 0.872 117 Q CB 0.126 28.859 28.738 -0.008 0.000 0.971 117 Q HN 0.582 nan 8.270 nan 0.000 0.494 118 N N 1.714 120.434 118.700 0.033 0.000 3.228 118 N HA 0.213 4.951 4.740 -0.003 0.000 0.289 118 N C -2.601 172.940 175.510 0.052 0.000 1.419 118 N CA -1.036 52.044 53.050 0.051 0.000 1.088 118 N CB 0.837 39.373 38.487 0.081 0.000 1.357 118 N HN -0.003 nan 8.380 nan 0.000 0.504 119 P HA 0.136 nan 4.420 nan 0.000 0.270 119 P C -0.607 176.720 177.300 0.045 0.000 1.242 119 P CA 0.015 63.129 63.100 0.023 0.000 0.768 119 P CB 0.736 32.446 31.700 0.016 0.000 0.820 120 D N 3.998 124.435 120.400 0.060 0.000 2.607 120 D HA 0.234 4.872 4.640 -0.003 0.000 0.318 120 D C -2.498 173.865 176.300 0.104 0.000 1.212 120 D CA -2.269 51.778 54.000 0.077 0.000 0.861 120 D CB 0.309 41.160 40.800 0.085 0.000 1.064 120 D HN 0.104 nan 8.370 nan 0.000 0.500 121 P HA 0.309 nan 4.420 nan 0.000 0.265 121 P C -1.044 176.319 177.300 0.105 0.000 1.222 121 P CA -0.026 63.173 63.100 0.165 0.000 0.767 121 P CB 1.033 32.862 31.700 0.215 0.000 0.801 122 A N 3.107 125.954 122.820 0.045 0.000 2.574 122 A HA 0.605 4.923 4.320 -0.003 0.000 0.297 122 A C -1.332 175.983 177.584 -0.448 0.000 1.062 122 A CA -0.564 51.293 52.037 -0.300 0.000 0.686 122 A CB 1.431 20.236 19.000 -0.325 0.000 1.285 122 A HN 0.224 nan 8.150 nan 0.000 0.403 123 V N 2.584 122.039 119.914 -0.765 0.000 2.326 123 V HA 0.426 4.545 4.120 -0.003 0.000 0.281 123 V C -1.164 174.665 176.094 -0.441 0.000 1.015 123 V CA -0.364 61.652 62.300 -0.474 0.000 0.823 123 V CB -0.030 31.582 31.823 -0.352 0.000 1.009 123 V HN 0.727 nan 8.190 nan 0.000 0.436 124 Y N 1.835 122.162 120.300 0.044 0.000 2.432 124 Y HA 0.562 5.111 4.550 -0.003 0.000 0.322 124 Y C 0.560 176.522 175.900 0.103 0.000 1.246 124 Y CA -0.937 57.191 58.100 0.047 0.000 1.268 124 Y CB 1.111 39.611 38.460 0.067 0.000 1.276 124 Y HN 0.517 nan 8.280 nan 0.000 0.499 125 Q N 2.020 121.974 119.800 0.256 0.000 2.456 125 Q HA 0.398 4.737 4.340 -0.003 0.000 0.252 125 Q C -1.783 174.317 176.000 0.168 0.000 1.042 125 Q CA -0.688 55.230 55.803 0.192 0.000 0.766 125 Q CB 0.444 29.260 28.738 0.130 0.000 1.196 125 Q HN 0.655 nan 8.270 nan 0.000 0.504 126 L N 3.377 124.705 121.223 0.175 0.000 2.462 126 L HA 0.181 4.520 4.340 -0.003 0.000 0.272 126 L C 0.767 177.697 176.870 0.100 0.000 1.166 126 L CA 0.356 55.271 54.840 0.125 0.000 0.880 126 L CB 0.236 42.368 42.059 0.121 0.000 1.142 126 L HN 0.424 nan 8.230 nan 0.000 0.473 127 R N 1.587 122.130 120.500 0.072 0.000 2.643 127 R HA 0.032 4.371 4.340 -0.003 0.000 0.270 127 R C -0.436 175.892 176.300 0.047 0.000 1.061 127 R CA -0.348 55.787 56.100 0.057 0.000 1.107 127 R CB 0.486 30.811 30.300 0.042 0.000 0.999 127 R HN 0.550 nan 8.270 nan 0.000 0.460 128 D N -0.406 120.020 120.400 0.043 0.000 2.313 128 D HA 0.004 4.643 4.640 -0.003 0.000 0.247 128 D C 0.483 176.794 176.300 0.018 0.000 1.094 128 D CA 0.260 54.277 54.000 0.029 0.000 0.925 128 D CB 1.153 41.971 40.800 0.030 0.000 1.188 128 D HN 0.314 nan 8.370 nan 0.000 0.430 129 S N 1.411 117.116 115.700 0.007 0.000 2.556 129 S HA 0.096 4.565 4.470 -0.003 0.000 0.216 129 S C -0.318 174.283 174.600 0.002 0.000 0.970 129 S CA -0.224 57.978 58.200 0.003 0.000 0.912 129 S CB -0.444 62.755 63.200 -0.003 0.000 0.790 129 S HN 0.481 nan 8.310 nan 0.000 0.504 130 K N 1.264 121.666 120.400 0.004 0.000 7.396 130 K HA -0.125 4.194 4.320 -0.003 0.000 0.647 130 K C -0.844 175.754 176.600 -0.002 0.000 2.584 130 K CA 0.596 56.885 56.287 0.003 0.000 1.938 130 K CB -0.828 31.676 32.500 0.007 0.000 1.962 130 K HN 0.248 nan 8.250 nan 0.000 0.295 131 S N 1.597 117.295 115.700 -0.004 0.000 2.537 131 S HA 0.875 5.343 4.470 -0.003 0.000 0.301 131 S C -0.902 173.694 174.600 -0.007 0.000 1.092 131 S CA -0.250 57.949 58.200 -0.001 0.000 1.048 131 S CB 1.786 64.987 63.200 0.002 0.000 1.053 131 S HN 0.710 nan 8.310 nan 0.000 0.501 132 S N 0.762 116.462 115.700 -0.000 0.000 2.636 132 S HA 0.333 4.802 4.470 -0.003 0.000 0.266 132 S C -0.196 174.414 174.600 0.017 0.000 1.147 132 S CA -0.849 57.349 58.200 -0.004 0.000 0.815 132 S CB 0.456 63.640 63.200 -0.027 0.000 1.119 132 S HN 0.429 nan 8.310 nan 0.000 0.470 133 D N 0.479 120.895 120.400 0.027 0.000 2.203 133 D HA -0.056 4.583 4.640 -0.003 0.000 0.199 133 D C 1.018 177.358 176.300 0.067 0.000 0.997 133 D CA 2.001 56.032 54.000 0.053 0.000 0.863 133 D CB 0.060 40.906 40.800 0.077 0.000 0.928 133 D HN 0.590 nan 8.370 nan 0.000 0.458 134 K N -2.604 117.838 120.400 0.070 0.000 2.866 134 K HA -0.084 4.234 4.320 -0.003 0.000 0.277 134 K C -0.965 175.692 176.600 0.095 0.000 2.969 134 K CA 0.542 56.878 56.287 0.081 0.000 1.556 134 K CB -0.417 32.143 32.500 0.100 0.000 3.184 134 K HN 0.125 nan 8.250 nan 0.000 0.294 135 S N 0.249 116.035 115.700 0.144 0.000 2.638 135 S HA 0.754 5.222 4.470 -0.003 0.000 0.274 135 S C -1.040 173.715 174.600 0.259 0.000 1.157 135 S CA -0.779 57.524 58.200 0.172 0.000 0.826 135 S CB 2.703 66.006 63.200 0.172 0.000 1.139 135 S HN 0.060 nan 8.310 nan 0.000 0.474 136 V N 0.171 120.240 119.914 0.259 0.000 2.914 136 V HA 0.609 4.728 4.120 -0.003 0.000 0.314 136 V C -0.598 175.722 176.094 0.377 0.000 1.084 136 V CA -0.604 61.905 62.300 0.348 0.000 0.963 136 V CB 1.835 33.796 31.823 0.231 0.000 1.025 136 V HN 1.211 nan 8.190 nan 0.000 0.432 137 c N 3.900 122.786 118.600 0.477 0.000 2.411 137 c HA 0.753 5.321 4.570 -0.003 0.000 0.330 137 c C -0.307 174.116 174.090 0.556 0.000 1.224 137 c CA -0.634 55.967 56.329 0.455 0.000 1.770 137 c CB 0.933 43.691 42.510 0.413 0.000 2.297 137 c HN 0.711 nan 8.230 nan 0.000 0.507 138 L N 3.645 125.154 121.223 0.477 0.000 2.349 138 L HA 0.668 5.007 4.340 -0.003 0.000 0.278 138 L C -1.093 175.954 176.870 0.294 0.000 0.996 138 L CA -0.152 54.944 54.840 0.425 0.000 0.825 138 L CB 0.818 43.091 42.059 0.357 0.000 1.243 138 L HN 0.611 nan 8.230 nan 0.000 0.412 139 F N 4.763 124.643 119.950 -0.116 0.000 2.385 139 F HA 0.729 5.254 4.527 -0.003 0.000 0.360 139 F C -0.201 175.636 175.800 0.061 0.000 1.122 139 F CA -0.222 57.533 58.000 -0.410 0.000 1.090 139 F CB 1.084 39.322 39.000 -1.271 0.000 1.150 139 F HN 0.617 nan 8.300 nan 0.000 0.472 140 T N 3.507 118.059 114.554 -0.004 0.000 2.864 140 T HA 0.398 4.747 4.350 -0.003 0.000 0.299 140 T C -0.699 173.982 174.700 -0.031 0.000 1.166 140 T CA -0.211 61.894 62.100 0.009 0.000 1.007 140 T CB 1.181 70.144 68.868 0.159 0.000 1.219 140 T HN 0.560 nan 8.240 nan 0.000 0.506 141 D N -0.150 120.167 120.400 -0.139 0.000 3.079 141 D HA -0.140 4.499 4.640 -0.003 0.000 0.214 141 D C -0.018 176.193 176.300 -0.149 0.000 1.145 141 D CA 1.697 55.639 54.000 -0.097 0.000 0.958 141 D CB -1.962 38.893 40.800 0.091 0.000 1.117 141 D HN 0.527 nan 8.370 nan 0.000 0.416 142 F N 0.359 120.115 119.950 -0.325 0.000 2.375 142 F HA 0.487 5.012 4.527 -0.003 0.000 0.313 142 F C 1.132 176.808 175.800 -0.207 0.000 1.176 142 F CA -1.135 56.694 58.000 -0.286 0.000 1.142 142 F CB 0.522 39.223 39.000 -0.497 0.000 1.275 142 F HN -0.136 nan 8.300 nan 0.000 0.544 143 D N -0.351 120.061 120.400 0.020 0.000 2.414 143 D HA 0.115 4.754 4.640 -0.003 0.000 0.251 143 D C 0.310 176.553 176.300 -0.095 0.000 1.252 143 D CA -0.669 53.290 54.000 -0.068 0.000 0.999 143 D CB 0.680 41.480 40.800 -0.000 0.000 1.093 143 D HN 0.516 nan 8.370 nan 0.000 0.515 144 S N -0.806 114.823 115.700 -0.119 0.000 2.631 144 S HA -0.024 4.444 4.470 -0.003 0.000 0.217 144 S C 0.766 175.260 174.600 -0.178 0.000 0.958 144 S CA -0.110 57.976 58.200 -0.190 0.000 0.920 144 S CB -0.101 63.041 63.200 -0.095 0.000 0.776 144 S HN 0.383 nan 8.310 nan 0.000 0.517 145 Q N 0.671 120.438 119.800 -0.057 0.000 2.247 145 Q HA 0.211 4.550 4.340 -0.003 0.000 0.211 145 Q C 0.048 176.049 176.000 0.001 0.000 0.861 145 Q CA 0.273 56.057 55.803 -0.031 0.000 0.949 145 Q CB 0.113 28.851 28.738 -0.000 0.000 1.115 145 Q HN 0.304 nan 8.270 nan 0.000 0.507 146 T N 2.236 116.824 114.554 0.057 0.000 2.902 146 T HA 0.456 4.804 4.350 -0.003 0.000 0.283 146 T C 0.026 174.751 174.700 0.042 0.000 1.009 146 T CA -0.663 61.479 62.100 0.070 0.000 1.051 146 T CB 0.943 69.880 68.868 0.117 0.000 0.999 146 T HN 0.015 nan 8.240 nan 0.000 0.474 147 N N 1.641 120.347 118.700 0.011 0.000 2.372 147 N HA 0.342 5.080 4.740 -0.003 0.000 0.285 147 N C -0.951 174.577 175.510 0.029 0.000 1.008 147 N CA -0.508 52.552 53.050 0.017 0.000 0.880 147 N CB 2.015 40.508 38.487 0.011 0.000 1.239 147 N HN 0.278 nan 8.380 nan 0.000 0.484 148 V N 1.903 121.858 119.914 0.068 0.000 2.427 148 V HA 0.094 4.213 4.120 -0.003 0.000 0.268 148 V C 0.767 176.926 176.094 0.107 0.000 1.046 148 V CA -0.113 62.254 62.300 0.113 0.000 0.970 148 V CB 0.298 32.240 31.823 0.198 0.000 1.001 148 V HN 0.586 nan 8.190 nan 0.000 0.476 149 S N 4.718 120.471 115.700 0.089 0.000 2.632 149 S HA 0.348 4.816 4.470 -0.003 0.000 0.267 149 S C 0.188 174.821 174.600 0.055 0.000 1.276 149 S CA -0.823 57.412 58.200 0.057 0.000 0.998 149 S CB 0.934 64.152 63.200 0.029 0.000 0.953 149 S HN 0.773 nan 8.310 nan 0.000 0.547 150 Q N 0.990 120.804 119.800 0.024 0.000 2.272 150 Q HA 0.456 4.794 4.340 -0.003 0.000 0.192 150 Q C -0.172 175.802 176.000 -0.043 0.000 1.059 150 Q CA -0.595 55.204 55.803 -0.006 0.000 1.084 150 Q CB 0.019 28.753 28.738 -0.007 0.000 1.139 150 Q HN 0.717 nan 8.270 nan 0.000 0.593 151 S N -0.965 114.684 115.700 -0.086 0.000 2.532 151 S HA 0.366 4.835 4.470 -0.003 0.000 0.299 151 S C 0.516 175.051 174.600 -0.108 0.000 1.105 151 S CA -0.934 57.200 58.200 -0.109 0.000 1.018 151 S CB 1.804 64.906 63.200 -0.163 0.000 1.021 151 S HN 0.380 nan 8.310 nan 0.000 0.483 152 K N 1.386 121.736 120.400 -0.084 0.000 2.103 152 K HA -0.102 4.217 4.320 -0.003 0.000 0.207 152 K C -0.006 176.532 176.600 -0.102 0.000 1.048 152 K CA 1.116 57.357 56.287 -0.077 0.000 0.930 152 K CB -0.524 31.941 32.500 -0.059 0.000 0.716 152 K HN 0.769 nan 8.250 nan 0.000 0.444 153 D N 0.830 121.155 120.400 -0.125 0.000 2.368 153 D HA -0.001 4.637 4.640 -0.003 0.000 0.268 153 D C 0.546 176.710 176.300 -0.227 0.000 1.298 153 D CA 0.155 54.062 54.000 -0.156 0.000 0.938 153 D CB 0.648 41.354 40.800 -0.157 0.000 1.101 153 D HN -0.074 nan 8.370 nan 0.000 0.509 154 S N 2.487 118.070 115.700 -0.195 0.000 2.400 154 S HA -0.163 4.306 4.470 -0.003 0.000 0.232 154 S C 1.256 175.632 174.600 -0.374 0.000 1.025 154 S CA 0.721 58.792 58.200 -0.215 0.000 0.993 154 S CB 0.097 63.220 63.200 -0.128 0.000 0.808 154 S HN 0.597 nan 8.310 nan 0.000 0.478 155 D N 1.170 121.328 120.400 -0.402 0.000 2.525 155 D HA 0.216 4.855 4.640 -0.003 0.000 0.229 155 D C -1.028 174.794 176.300 -0.797 0.000 1.202 155 D CA 0.144 53.813 54.000 -0.553 0.000 0.828 155 D CB 0.468 41.115 40.800 -0.255 0.000 1.008 155 D HN 0.072 nan 8.370 nan 0.000 0.493 156 V N 1.873 121.264 119.914 -0.873 0.000 2.444 156 V HA 0.290 4.408 4.120 -0.003 0.000 0.294 156 V C -0.993 174.504 176.094 -0.994 0.000 1.022 156 V CA -0.746 61.026 62.300 -0.880 0.000 0.850 156 V CB 1.427 32.952 31.823 -0.496 0.000 0.992 156 V HN -0.022 nan 8.190 nan 0.000 0.426 157 Y N 5.180 124.960 120.300 -0.867 0.000 2.342 157 Y HA 0.670 5.218 4.550 -0.003 0.000 0.338 157 Y C 0.091 175.468 175.900 -0.872 0.000 0.965 157 Y CA -0.784 56.737 58.100 -0.965 0.000 1.159 157 Y CB 1.124 38.677 38.460 -1.511 0.000 1.157 157 Y HN 0.437 nan 8.280 nan 0.000 0.486 158 I N 3.663 124.042 120.570 -0.318 0.000 2.362 158 I HA 0.298 4.467 4.170 -0.003 0.000 0.289 158 I C 0.236 176.383 176.117 0.049 0.000 0.994 158 I CA -0.860 60.376 61.300 -0.108 0.000 1.158 158 I CB 1.708 39.664 38.000 -0.073 0.000 1.315 158 I HN 0.617 nan 8.210 nan 0.000 0.451 159 T N 0.739 115.412 114.554 0.198 0.000 2.899 159 T HA 0.196 4.545 4.350 -0.003 0.000 0.295 159 T C 0.039 174.883 174.700 0.240 0.000 1.033 159 T CA -0.691 61.554 62.100 0.241 0.000 1.084 159 T CB 1.552 70.615 68.868 0.324 0.000 0.979 159 T HN 0.436 nan 8.240 nan 0.000 0.532 160 D N 0.678 121.196 120.400 0.197 0.000 2.369 160 D HA 0.155 4.793 4.640 -0.003 0.000 0.241 160 D C 0.577 177.008 176.300 0.218 0.000 1.271 160 D CA -0.429 53.685 54.000 0.191 0.000 0.942 160 D CB 0.693 41.586 40.800 0.154 0.000 1.129 160 D HN 0.785 nan 8.370 nan 0.000 0.476 161 K N -0.718 119.812 120.400 0.216 0.000 2.187 161 K HA 0.305 4.623 4.320 -0.003 0.000 0.247 161 K C -0.590 176.111 176.600 0.168 0.000 1.019 161 K CA -0.616 55.810 56.287 0.231 0.000 0.893 161 K CB 0.648 33.302 32.500 0.256 0.000 1.025 161 K HN 0.279 nan 8.250 nan 0.000 0.500 162 C N 1.243 120.611 119.300 0.115 0.000 2.985 162 C HA 0.409 4.868 4.460 -0.003 0.000 0.332 162 C C -1.308 173.692 174.990 0.016 0.000 1.164 162 C CA -0.640 58.429 59.018 0.086 0.000 1.347 162 C CB 1.533 29.332 27.740 0.097 0.000 1.764 162 C HN 0.631 nan 8.230 nan 0.000 0.489 163 V N 6.286 126.216 119.914 0.026 0.000 2.370 163 V HA 0.454 4.573 4.120 -0.003 0.000 0.279 163 V C -0.198 175.879 176.094 -0.029 0.000 1.029 163 V CA -0.499 61.788 62.300 -0.022 0.000 0.870 163 V CB 1.433 33.266 31.823 0.017 0.000 0.984 163 V HN 0.726 nan 8.190 nan 0.000 0.451 164 L N 4.511 125.695 121.223 -0.066 0.000 2.296 164 L HA 0.607 4.945 4.340 -0.003 0.000 0.286 164 L C -0.862 175.977 176.870 -0.053 0.000 1.023 164 L CA -0.028 54.792 54.840 -0.033 0.000 0.812 164 L CB 1.708 43.764 42.059 -0.006 0.000 1.223 164 L HN 0.675 nan 8.230 nan 0.000 0.421 165 D N 5.948 126.341 120.400 -0.012 0.000 2.464 165 D HA 0.245 4.883 4.640 -0.003 0.000 0.243 165 D C -0.215 176.109 176.300 0.039 0.000 1.104 165 D CA -0.261 53.733 54.000 -0.010 0.000 0.883 165 D CB 0.683 41.476 40.800 -0.013 0.000 1.050 165 D HN 0.432 nan 8.370 nan 0.000 0.524 166 M N 3.988 123.644 119.600 0.093 0.000 2.974 166 M HA 0.206 4.685 4.480 -0.003 0.000 0.301 166 M C 1.570 177.925 176.300 0.091 0.000 1.409 166 M CA -0.233 55.142 55.300 0.126 0.000 1.515 166 M CB 0.646 33.388 32.600 0.237 0.000 1.163 166 M HN 0.172 nan 8.290 nan 0.000 0.520 167 R N 0.618 121.148 120.500 0.050 0.000 2.097 167 R HA -0.156 4.183 4.340 -0.003 0.000 0.236 167 R C 2.381 178.702 176.300 0.035 0.000 1.135 167 R CA 2.292 58.412 56.100 0.033 0.000 0.934 167 R CB -0.333 29.979 30.300 0.020 0.000 0.846 167 R HN 0.700 nan 8.270 nan 0.000 0.431 168 S N 0.543 116.262 115.700 0.031 0.000 2.387 168 S HA -0.217 4.252 4.470 -0.003 0.000 0.230 168 S C 1.882 176.500 174.600 0.029 0.000 1.035 168 S CA 1.427 59.642 58.200 0.024 0.000 1.014 168 S CB -0.244 62.966 63.200 0.016 0.000 0.836 168 S HN 0.280 nan 8.310 nan 0.000 0.466 169 M N 0.938 120.566 119.600 0.047 0.000 2.561 169 M HA 0.080 4.558 4.480 -0.003 0.000 0.238 169 M C -0.303 176.053 176.300 0.093 0.000 1.131 169 M CA 0.399 55.730 55.300 0.053 0.000 1.046 169 M CB -0.157 32.470 32.600 0.044 0.000 1.532 169 M HN 0.090 nan 8.290 nan 0.000 0.497 170 D N 0.580 121.033 120.400 0.088 0.000 2.772 170 D HA -0.234 4.404 4.640 -0.003 0.000 0.233 170 D C -0.964 175.419 176.300 0.138 0.000 1.143 170 D CA 0.881 54.930 54.000 0.082 0.000 0.700 170 D CB -0.994 39.839 40.800 0.055 0.000 1.076 170 D HN 0.375 nan 8.370 nan 0.000 0.430 171 F N 0.551 120.489 119.950 -0.020 0.000 2.551 171 F HA 0.564 5.090 4.527 -0.002 0.000 0.316 171 F C -0.430 175.352 175.800 -0.029 0.000 1.089 171 F CA -0.576 57.409 58.000 -0.025 0.000 0.915 171 F CB 1.330 40.315 39.000 -0.025 0.000 1.186 171 F HN -0.305 nan 8.300 nan 0.000 0.456 172 K N 2.840 122.669 120.400 -0.951 0.000 2.385 172 K HA 0.737 5.055 4.320 -0.003 0.000 0.248 172 K C -1.387 174.567 176.600 -1.077 0.000 0.955 172 K CA -0.897 54.940 56.287 -0.751 0.000 0.816 172 K CB 2.241 34.514 32.500 -0.378 0.000 1.250 172 K HN 0.710 nan 8.250 nan 0.000 0.434 173 S N 0.878 116.236 115.700 -0.571 0.000 2.579 173 S HA 0.505 4.974 4.470 -0.003 0.000 0.272 173 S C -1.328 173.073 174.600 -0.331 0.000 1.141 173 S CA -1.116 56.836 58.200 -0.414 0.000 0.843 173 S CB 1.302 64.420 63.200 -0.137 0.000 1.122 173 S HN 0.477 nan 8.310 nan 0.000 0.468 174 N N 1.408 119.808 118.700 -0.500 0.000 2.399 174 N HA 0.718 5.456 4.740 -0.003 0.000 0.295 174 N C -0.939 174.197 175.510 -0.622 0.000 1.048 174 N CA -0.385 52.260 53.050 -0.674 0.000 0.886 174 N CB 1.866 39.632 38.487 -1.202 0.000 1.185 174 N HN 0.894 nan 8.380 nan 0.000 0.487 175 S N -0.377 115.187 115.700 -0.226 0.000 2.556 175 S HA 0.913 5.381 4.470 -0.003 0.000 0.271 175 S C -1.174 173.552 174.600 0.210 0.000 1.135 175 S CA -0.946 57.282 58.200 0.045 0.000 0.858 175 S CB 2.125 65.365 63.200 0.068 0.000 1.114 175 S HN 0.644 nan 8.310 nan 0.000 0.468 176 A N 1.013 124.008 122.820 0.291 0.000 2.515 176 A HA 0.824 5.142 4.320 -0.003 0.000 0.298 176 A C -1.327 176.544 177.584 0.479 0.000 1.059 176 A CA -0.835 51.425 52.037 0.371 0.000 0.698 176 A CB 1.736 20.985 19.000 0.416 0.000 1.289 176 A HN 1.095 nan 8.150 nan 0.000 0.404 177 V N 1.206 121.426 119.914 0.510 0.000 2.409 177 V HA 0.725 4.844 4.120 -0.003 0.000 0.291 177 V C 0.321 176.783 176.094 0.613 0.000 1.020 177 V CA -0.061 62.579 62.300 0.567 0.000 0.848 177 V CB 1.255 33.347 31.823 0.448 0.000 0.990 177 V HN 1.371 nan 8.190 nan 0.000 0.430 178 A N 5.201 128.358 122.820 0.561 0.000 2.374 178 A HA 1.027 5.346 4.320 -0.003 0.000 0.317 178 A C -1.195 176.659 177.584 0.450 0.000 1.094 178 A CA -0.589 51.593 52.037 0.241 0.000 0.765 178 A CB 1.409 20.225 19.000 -0.307 0.000 1.268 178 A HN 1.272 nan 8.150 nan 0.000 0.438 179 W N 0.367 121.608 121.300 -0.098 0.000 3.005 179 W HA 0.797 5.455 4.660 -0.003 0.000 0.343 179 W C -0.812 175.261 176.519 -0.743 0.000 1.243 179 W CA -0.394 56.778 57.345 -0.289 0.000 1.186 179 W CB 0.873 30.319 29.460 -0.023 0.000 1.453 179 W HN 1.078 nan 8.180 nan 0.000 0.575 180 S N -0.423 114.958 115.700 -0.532 0.000 2.578 180 S HA 0.205 4.674 4.470 -0.003 0.000 0.272 180 S C -0.271 174.306 174.600 -0.038 0.000 1.145 180 S CA -0.105 57.841 58.200 -0.424 0.000 0.835 180 S CB 0.791 63.471 63.200 -0.867 0.000 1.104 180 S HN 0.784 nan 8.310 nan 0.000 0.458 181 N N 1.768 120.487 118.700 0.031 0.000 2.405 181 N HA 0.092 4.830 4.740 -0.003 0.000 0.175 181 N C 0.388 175.934 175.510 0.060 0.000 1.051 181 N CA 0.058 53.155 53.050 0.079 0.000 0.899 181 N CB -0.336 38.206 38.487 0.092 0.000 1.000 181 N HN 0.688 nan 8.380 nan 0.000 0.451 182 K N 0.130 120.548 120.400 0.030 0.000 2.230 182 K HA 0.254 4.573 4.320 -0.003 0.000 0.253 182 K C 0.333 176.983 176.600 0.082 0.000 1.008 182 K CA -0.218 56.093 56.287 0.040 0.000 0.910 182 K CB 0.646 33.151 32.500 0.008 0.000 0.994 182 K HN -0.133 nan 8.250 nan 0.000 0.495 183 S N 1.355 117.091 115.700 0.061 0.000 2.348 183 S HA -0.186 4.283 4.470 -0.003 0.000 0.221 183 S C 1.319 175.964 174.600 0.074 0.000 1.033 183 S CA 1.887 60.124 58.200 0.061 0.000 1.010 183 S CB -0.614 62.608 63.200 0.036 0.000 0.891 183 S HN 0.902 nan 8.310 nan 0.000 0.442 184 D N 0.514 120.953 120.400 0.064 0.000 2.350 184 D HA -0.101 4.538 4.640 -0.003 0.000 0.216 184 D C 0.460 176.800 176.300 0.067 0.000 0.968 184 D CA 0.140 54.168 54.000 0.046 0.000 0.894 184 D CB -0.566 40.246 40.800 0.021 0.000 0.909 184 D HN 0.389 nan 8.370 nan 0.000 0.520 185 F N 1.371 121.305 119.950 -0.027 0.000 2.502 185 F HA 0.348 4.873 4.527 -0.002 0.000 0.361 185 F C 0.124 175.919 175.800 -0.007 0.000 1.157 185 F CA -0.593 57.389 58.000 -0.030 0.000 1.096 185 F CB -0.003 38.981 39.000 -0.026 0.000 1.141 185 F HN 0.035 nan 8.300 nan 0.000 0.579 186 A N 4.921 127.446 122.820 -0.491 0.000 2.384 186 A HA 0.392 4.710 4.320 -0.003 0.000 0.312 186 A C 0.583 177.805 177.584 -0.603 0.000 1.113 186 A CA -0.715 51.071 52.037 -0.418 0.000 0.779 186 A CB 0.733 19.610 19.000 -0.206 0.000 1.307 186 A HN 0.917 nan 8.150 nan 0.000 0.436 187 c N 0.510 118.903 118.600 -0.344 0.000 2.422 187 c HA 0.006 4.575 4.570 -0.003 0.000 0.279 187 c C 3.070 177.131 174.090 -0.049 0.000 1.305 187 c CA 1.418 57.636 56.329 -0.185 0.000 1.757 187 c CB -1.521 41.001 42.510 0.020 0.000 1.962 187 c HN 0.925 nan 8.230 nan 0.000 0.499 188 A N 2.172 124.933 122.820 -0.099 0.000 1.917 188 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 188 A C 1.425 178.890 177.584 -0.198 0.000 1.182 188 A CA 2.153 54.075 52.037 -0.190 0.000 0.633 188 A CB -0.470 18.360 19.000 -0.282 0.000 0.819 188 A HN 0.832 nan 8.150 nan 0.000 0.448 189 N N -1.347 117.237 118.700 -0.193 0.000 2.480 189 N HA 0.431 5.169 4.740 -0.003 0.000 0.281 189 N C 0.754 176.158 175.510 -0.176 0.000 1.381 189 N CA 0.628 53.583 53.050 -0.159 0.000 0.903 189 N CB 0.576 38.971 38.487 -0.153 0.000 1.274 189 N HN 0.308 nan 8.380 nan 0.000 0.505 190 A N 0.554 123.244 122.820 -0.218 0.000 1.874 190 A HA 0.142 4.461 4.320 -0.003 0.000 0.214 190 A C 0.704 178.049 177.584 -0.397 0.000 1.189 190 A CA 0.693 52.525 52.037 -0.342 0.000 0.615 190 A CB -0.450 18.257 19.000 -0.487 0.000 0.830 190 A HN 0.210 nan 8.150 nan 0.000 0.443 191 F N 0.327 120.233 119.950 -0.073 0.000 2.916 191 F HA 0.250 4.775 4.527 -0.003 0.000 0.294 191 F C 1.341 177.058 175.800 -0.137 0.000 1.189 191 F CA -0.484 57.441 58.000 -0.126 0.000 1.369 191 F CB -0.334 38.493 39.000 -0.288 0.000 0.961 191 F HN 0.108 nan 8.300 nan 0.000 0.508 192 N N 0.816 119.508 118.700 -0.013 0.000 2.289 192 N HA -0.193 4.546 4.740 -0.003 0.000 0.184 192 N C 1.539 177.029 175.510 -0.032 0.000 1.016 192 N CA 1.035 54.064 53.050 -0.036 0.000 0.872 192 N CB -0.140 38.309 38.487 -0.062 0.000 0.973 192 N HN 0.210 nan 8.380 nan 0.000 0.433 193 N N -0.969 117.717 118.700 -0.025 0.000 2.336 193 N HA 0.124 4.862 4.740 -0.003 0.000 0.189 193 N C -1.054 174.450 175.510 -0.010 0.000 1.113 193 N CA -0.073 52.964 53.050 -0.022 0.000 0.858 193 N CB 0.341 38.812 38.487 -0.027 0.000 0.970 193 N HN -0.059 nan 8.380 nan 0.000 0.471 194 S N -0.042 115.653 115.700 -0.008 0.000 2.509 194 S HA 0.403 4.872 4.470 -0.003 0.000 0.297 194 S C 0.135 174.704 174.600 -0.051 0.000 1.118 194 S CA -0.706 57.481 58.200 -0.021 0.000 1.074 194 S CB 1.564 64.752 63.200 -0.020 0.000 1.038 194 S HN 0.104 nan 8.310 nan 0.000 0.498 195 I N 3.700 124.247 120.570 -0.039 0.000 2.352 195 I HA 0.105 4.273 4.170 -0.003 0.000 0.303 195 I C 0.212 176.298 176.117 -0.052 0.000 1.194 195 I CA -0.141 61.138 61.300 -0.036 0.000 1.518 195 I CB -0.734 37.257 38.000 -0.014 0.000 1.489 195 I HN 0.541 nan 8.210 nan 0.000 0.702 196 I N 5.114 125.623 120.570 -0.102 0.000 2.634 196 I HA 0.303 4.472 4.170 -0.003 0.000 0.284 196 I C -1.882 174.224 176.117 -0.017 0.000 1.124 196 I CA -1.867 59.356 61.300 -0.127 0.000 1.417 196 I CB -0.367 37.461 38.000 -0.286 0.000 1.396 196 I HN 0.231 nan 8.210 nan 0.000 0.571 197 P HA -0.016 nan 4.420 nan 0.000 0.269 197 P C 0.484 177.815 177.300 0.052 0.000 1.209 197 P CA -0.022 63.110 63.100 0.053 0.000 0.776 197 P CB 0.901 32.651 31.700 0.083 0.000 0.876 198 E N 2.520 122.747 120.200 0.046 0.000 2.132 198 E HA -0.303 4.045 4.350 -0.003 0.000 0.218 198 E C 0.253 176.895 176.600 0.070 0.000 1.058 198 E CA 2.197 58.626 56.400 0.048 0.000 0.882 198 E CB -0.708 29.015 29.700 0.038 0.000 0.774 198 E HN 0.656 nan 8.360 nan 0.000 0.467 199 D N -0.712 119.732 120.400 0.072 0.000 2.277 199 D HA 0.216 4.854 4.640 -0.003 0.000 0.249 199 D C -1.328 175.027 176.300 0.092 0.000 1.134 199 D CA -0.035 54.019 54.000 0.090 0.000 0.863 199 D CB 1.146 41.991 40.800 0.074 0.000 1.143 199 D HN 0.066 nan 8.370 nan 0.000 0.458 200 T N 4.444 119.058 114.554 0.101 0.000 3.293 200 T HA 0.136 4.485 4.350 -0.003 0.000 0.320 200 T C -0.915 173.715 174.700 -0.118 0.000 0.995 200 T CA -0.627 61.459 62.100 -0.024 0.000 1.041 200 T CB 0.156 68.947 68.868 -0.129 0.000 1.058 200 T HN 0.330 nan 8.240 nan 0.000 0.453 201 F N 4.534 124.329 119.950 -0.258 0.000 2.538 201 F HA 0.452 4.977 4.527 -0.003 0.000 0.382 201 F C -1.045 174.498 175.800 -0.428 0.000 1.069 201 F CA -1.279 56.593 58.000 -0.212 0.000 1.138 201 F CB -0.283 38.643 39.000 -0.122 0.000 1.068 201 F HN 0.474 nan 8.300 nan 0.000 0.556 202 F N 8.240 127.948 119.950 -0.403 0.000 2.311 202 F HA 0.364 4.890 4.527 -0.003 0.000 0.371 202 F C -1.649 173.781 175.800 -0.616 0.000 1.083 202 F CA -1.818 55.889 58.000 -0.488 0.000 1.113 202 F CB 0.142 39.010 39.000 -0.220 0.000 1.349 202 F HN 0.417 nan 8.300 nan 0.000 0.470 203 P HA 0.280 nan 4.420 nan 0.000 0.275 203 P C -0.438 176.811 177.300 -0.085 0.000 1.270 203 P CA -0.310 62.544 63.100 -0.411 0.000 0.791 203 P CB 1.110 32.626 31.700 -0.307 0.000 1.089 204 S N 0.000 115.705 115.700 0.009 0.000 2.498 204 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 204 S CA 0.000 58.215 58.200 0.026 0.000 1.107 204 S CB 0.000 63.223 63.200 0.038 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517