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 1fdu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLXXX DATA SEQUENCE XXVLDRTDIH TFHRFYQYLA LSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 R N -0.969 119.546 120.500 0.025 0.000 1.041 2 R HA -0.070 4.270 4.340 -0.000 0.000 0.426 2 R C 0.009 176.314 176.300 0.009 0.000 1.363 2 R CA 1.397 57.497 56.100 -0.001 0.000 1.277 2 R CB -2.546 27.727 30.300 -0.045 0.000 3.597 2 R HN 2.327 nan 8.270 nan 0.000 0.505 3 T N -0.809 113.763 114.554 0.031 0.000 3.247 3 T HA -0.152 4.198 4.350 -0.000 0.000 0.434 3 T C 0.431 175.253 174.700 0.203 0.000 0.770 3 T CA 0.767 62.933 62.100 0.111 0.000 2.236 3 T CB -0.926 67.998 68.868 0.093 0.000 1.678 3 T HN 0.455 nan 8.240 nan 0.000 0.645 4 V N 2.810 122.827 119.914 0.171 0.000 2.479 4 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 4 V C 0.880 177.091 176.094 0.196 0.000 1.031 4 V CA -0.220 62.208 62.300 0.214 0.000 1.038 4 V CB 1.111 33.050 31.823 0.193 0.000 0.981 4 V HN 0.574 nan 8.190 nan 0.000 0.478 5 V N 6.626 126.657 119.914 0.196 0.000 2.667 5 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 5 V C -0.261 175.880 176.094 0.077 0.000 1.048 5 V CA -0.729 61.624 62.300 0.088 0.000 0.928 5 V CB 1.906 33.731 31.823 0.003 0.000 1.004 5 V HN 0.723 nan 8.190 nan 0.000 0.444 6 L N 5.326 126.533 121.223 -0.026 0.000 2.457 6 L HA 0.664 5.004 4.340 -0.000 0.000 0.266 6 L C -1.304 175.482 176.870 -0.140 0.000 0.979 6 L CA -0.166 54.639 54.840 -0.059 0.000 0.857 6 L CB 1.088 43.057 42.059 -0.151 0.000 1.213 6 L HN 0.590 nan 8.230 nan 0.000 0.418 7 I N 3.346 123.850 120.570 -0.110 0.000 2.460 7 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 7 I C 0.479 176.530 176.117 -0.110 0.000 0.989 7 I CA -0.448 60.773 61.300 -0.132 0.000 1.173 7 I CB 2.191 40.094 38.000 -0.162 0.000 1.338 7 I HN 0.590 nan 8.210 nan 0.000 0.456 8 T N 0.780 115.275 114.554 -0.099 0.000 2.929 8 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 8 T C 0.645 175.313 174.700 -0.053 0.000 1.014 8 T CA -0.237 61.824 62.100 -0.065 0.000 1.051 8 T CB 1.567 70.406 68.868 -0.047 0.000 1.028 8 T HN 1.178 nan 8.240 nan 0.000 0.485 9 G N 0.545 109.327 108.800 -0.031 0.000 2.333 9 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.296 9 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.296 9 G C 0.418 175.292 174.900 -0.044 0.000 1.059 9 G CA -0.129 44.959 45.100 -0.020 0.000 1.050 9 G HN 1.111 nan 8.290 nan 0.000 0.508 10 C N 0.177 119.436 119.300 -0.068 0.000 2.614 10 C HA 0.403 4.863 4.460 -0.000 0.000 0.299 10 C C 2.519 177.452 174.990 -0.094 0.000 1.293 10 C CA 0.455 59.412 59.018 -0.101 0.000 1.713 10 C CB -0.799 26.852 27.740 -0.148 0.000 1.890 10 C HN 0.663 nan 8.230 nan 0.000 0.602 11 S N 1.719 117.388 115.700 -0.052 0.000 2.370 11 S HA -0.082 4.387 4.470 -0.000 0.000 0.226 11 S C 1.391 175.965 174.600 -0.042 0.000 1.033 11 S CA 1.796 59.972 58.200 -0.039 0.000 1.011 11 S CB 0.000 63.198 63.200 -0.004 0.000 0.852 11 S HN 0.888 nan 8.310 nan 0.000 0.457 12 S N -2.004 113.684 115.700 -0.021 0.000 2.973 12 S HA 0.689 5.159 4.470 -0.000 0.000 0.317 12 S C 0.860 175.490 174.600 0.050 0.000 1.196 12 S CA -0.175 58.028 58.200 0.005 0.000 0.894 12 S CB 0.556 63.782 63.200 0.043 0.000 1.292 12 S HN 0.690 nan 8.310 nan 0.000 0.614 13 G N 1.396 110.275 108.800 0.131 0.000 2.672 13 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.356 13 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.356 13 G C 0.909 175.940 174.900 0.219 0.000 1.312 13 G CA 1.034 46.248 45.100 0.189 0.000 0.980 13 G HN 1.118 nan 8.290 nan 0.000 0.540 14 I N 1.537 122.163 120.570 0.093 0.000 2.142 14 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 14 I C 3.211 179.277 176.117 -0.085 0.000 1.078 14 I CA 1.799 63.103 61.300 0.007 0.000 1.343 14 I CB -1.033 36.950 38.000 -0.028 0.000 1.046 14 I HN 0.618 nan 8.210 nan 0.000 0.405 15 G N 1.399 110.138 108.800 -0.100 0.000 2.553 15 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 15 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 15 G C 1.738 176.536 174.900 -0.170 0.000 1.195 15 G CA 1.224 46.233 45.100 -0.152 0.000 0.779 15 G HN 0.369 nan 8.290 nan 0.000 0.577 16 L N -0.591 120.541 121.223 -0.152 0.000 1.971 16 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 16 L C 2.886 179.589 176.870 -0.278 0.000 1.072 16 L CA 2.170 56.867 54.840 -0.238 0.000 0.758 16 L CB -0.452 41.439 42.059 -0.280 0.000 0.889 16 L HN 0.321 nan 8.230 nan 0.000 0.433 17 H N -0.603 118.393 119.070 -0.123 0.000 2.387 17 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 17 H C 2.116 177.347 175.328 -0.163 0.000 1.099 17 H CA 2.093 58.070 56.048 -0.118 0.000 1.315 17 H CB -0.184 29.529 29.762 -0.081 0.000 1.380 17 H HN 0.416 nan 8.280 nan 0.000 0.513 18 L N 0.811 121.955 121.223 -0.132 0.000 2.179 18 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 18 L C 2.511 179.233 176.870 -0.247 0.000 1.096 18 L CA 1.464 56.155 54.840 -0.249 0.000 0.779 18 L CB -0.530 41.241 42.059 -0.480 0.000 0.922 18 L HN 0.106 nan 8.230 nan 0.000 0.443 19 A N 0.151 122.828 122.820 -0.238 0.000 1.834 19 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 19 A C 2.397 179.855 177.584 -0.210 0.000 1.203 19 A CA 2.965 54.861 52.037 -0.236 0.000 0.621 19 A CB -1.593 17.254 19.000 -0.254 0.000 0.841 19 A HN 0.582 nan 8.150 nan 0.000 0.446 20 V N -1.680 118.115 119.914 -0.198 0.000 2.515 20 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 20 V C 2.321 178.354 176.094 -0.102 0.000 1.058 20 V CA 2.428 64.639 62.300 -0.149 0.000 1.064 20 V CB -0.884 30.853 31.823 -0.143 0.000 0.675 20 V HN 0.455 nan 8.190 nan 0.000 0.461 21 R N 0.478 120.918 120.500 -0.100 0.000 2.083 21 R HA -0.015 4.324 4.340 -0.000 0.000 0.237 21 R C 2.158 178.403 176.300 -0.092 0.000 1.137 21 R CA 2.262 58.320 56.100 -0.071 0.000 0.951 21 R CB -1.226 29.031 30.300 -0.072 0.000 0.851 21 R HN 0.657 nan 8.270 nan 0.000 0.434 22 L N -0.262 120.850 121.223 -0.185 0.000 2.027 22 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 22 L C 2.583 179.415 176.870 -0.064 0.000 1.074 22 L CA 1.546 56.210 54.840 -0.293 0.000 0.745 22 L CB -0.623 41.122 42.059 -0.523 0.000 0.898 22 L HN 0.168 nan 8.230 nan 0.000 0.433 23 A N -0.131 122.652 122.820 -0.062 0.000 1.933 23 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 23 A C 2.328 179.935 177.584 0.039 0.000 1.175 23 A CA 1.847 53.886 52.037 0.003 0.000 0.628 23 A CB -0.637 18.331 19.000 -0.053 0.000 0.814 23 A HN 0.508 nan 8.150 nan 0.000 0.444 24 S N -0.325 115.386 115.700 0.017 0.000 2.671 24 S HA 0.102 4.572 4.470 -0.000 0.000 0.220 24 S C 0.173 174.809 174.600 0.061 0.000 0.951 24 S CA 0.179 58.398 58.200 0.033 0.000 0.932 24 S CB -0.728 62.480 63.200 0.014 0.000 0.777 24 S HN 0.475 nan 8.310 nan 0.000 0.508 25 D N 2.996 123.464 120.400 0.113 0.000 2.493 25 D HA 0.140 4.780 4.640 -0.000 0.000 0.240 25 D C -1.366 174.992 176.300 0.097 0.000 1.142 25 D CA -1.399 52.689 54.000 0.148 0.000 0.872 25 D CB 0.919 41.926 40.800 0.345 0.000 1.173 25 D HN 0.031 nan 8.370 nan 0.000 0.467 26 P HA -0.192 nan 4.420 nan 0.000 0.217 26 P C 1.182 178.498 177.300 0.026 0.000 1.148 26 P CA 1.165 64.290 63.100 0.041 0.000 0.828 26 P CB -0.032 31.688 31.700 0.034 0.000 0.783 27 S N -1.041 114.672 115.700 0.022 0.000 2.428 27 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 27 S C 1.304 175.876 174.600 -0.047 0.000 1.014 27 S CA 0.817 59.000 58.200 -0.028 0.000 0.957 27 S CB -1.023 62.131 63.200 -0.077 0.000 0.784 27 S HN 0.172 nan 8.310 nan 0.000 0.499 28 Q N 0.007 119.799 119.800 -0.013 0.000 2.481 28 Q HA -0.166 4.173 4.340 -0.000 0.000 0.258 28 Q C 0.961 176.914 176.000 -0.078 0.000 0.961 28 Q CA 0.816 56.611 55.803 -0.013 0.000 1.121 28 Q CB -2.403 26.328 28.738 -0.011 0.000 1.503 28 Q HN 0.898 nan 8.270 nan 0.000 0.544 29 S N -1.272 114.292 115.700 -0.228 0.000 2.575 29 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 29 S C 0.105 174.439 174.600 -0.444 0.000 0.966 29 S CA -0.322 57.656 58.200 -0.370 0.000 0.911 29 S CB 0.274 63.127 63.200 -0.577 0.000 0.780 29 S HN 0.255 nan 8.310 nan 0.000 0.514 30 F N 2.173 122.123 119.950 -0.000 0.000 2.443 30 F HA 0.670 5.196 4.527 -0.000 0.000 0.335 30 F C 0.096 175.890 175.800 -0.010 0.000 1.104 30 F CA -1.281 56.718 58.000 -0.001 0.000 1.013 30 F CB 1.599 40.591 39.000 -0.014 0.000 1.136 30 F HN -0.060 nan 8.300 nan 0.000 0.470 31 K N 2.664 123.188 120.400 0.206 0.000 2.265 31 K HA 0.670 4.990 4.320 -0.000 0.000 0.267 31 K C -1.778 174.861 176.600 0.066 0.000 0.994 31 K CA -0.384 55.954 56.287 0.085 0.000 0.860 31 K CB 1.145 33.703 32.500 0.096 0.000 1.099 31 K HN 0.419 nan 8.250 nan 0.000 0.448 32 V N 5.932 125.804 119.914 -0.070 0.000 2.384 32 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 32 V C -0.845 175.125 176.094 -0.207 0.000 1.020 32 V CA -0.695 61.553 62.300 -0.087 0.000 0.850 32 V CB 0.909 32.660 31.823 -0.120 0.000 0.987 32 V HN 0.692 nan 8.190 nan 0.000 0.436 33 Y N 3.000 123.269 120.300 -0.052 0.000 2.827 33 Y HA 0.526 5.076 4.550 -0.000 0.000 0.373 33 Y C 1.313 177.160 175.900 -0.089 0.000 1.198 33 Y CA -0.487 57.585 58.100 -0.046 0.000 1.589 33 Y CB 0.474 38.929 38.460 -0.009 0.000 1.682 33 Y HN 0.756 nan 8.280 nan 0.000 0.506 34 A N 1.634 124.407 122.820 -0.077 0.000 2.519 34 A HA 0.089 4.409 4.320 -0.000 0.000 0.275 34 A C 0.852 178.399 177.584 -0.062 0.000 1.082 34 A CA 0.626 52.588 52.037 -0.124 0.000 0.841 34 A CB -0.781 18.064 19.000 -0.259 0.000 0.984 34 A HN 0.550 nan 8.150 nan 0.000 0.531 35 T N 0.584 115.120 114.554 -0.031 0.000 2.934 35 T HA 0.735 5.085 4.350 -0.000 0.000 0.283 35 T C -0.313 174.374 174.700 -0.021 0.000 1.005 35 T CA -0.698 61.401 62.100 -0.001 0.000 1.041 35 T CB 0.982 69.860 68.868 0.016 0.000 1.042 35 T HN 0.363 nan 8.240 nan 0.000 0.505 36 L N 0.777 122.000 121.223 -0.001 0.000 2.415 36 L HA 0.590 4.929 4.340 -0.000 0.000 0.256 36 L C 1.556 178.436 176.870 0.018 0.000 1.010 36 L CA -0.904 53.936 54.840 -0.001 0.000 0.826 36 L CB 1.624 43.682 42.059 -0.003 0.000 1.405 36 L HN 0.689 nan 8.230 nan 0.000 0.410 37 R N 0.015 120.526 120.500 0.019 0.000 2.092 37 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 37 R C -0.491 175.827 176.300 0.029 0.000 1.119 37 R CA 1.366 57.481 56.100 0.026 0.000 0.970 37 R CB 0.259 30.576 30.300 0.028 0.000 0.864 37 R HN 0.763 nan 8.270 nan 0.000 0.440 38 D N -0.875 119.543 120.400 0.029 0.000 2.855 38 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 38 D C 0.648 176.972 176.300 0.039 0.000 1.277 38 D CA -0.311 53.709 54.000 0.033 0.000 0.918 38 D CB 1.495 42.312 40.800 0.030 0.000 1.462 38 D HN -0.030 nan 8.370 nan 0.000 0.559 39 L N 2.967 124.219 121.223 0.050 0.000 2.201 39 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 39 L C 2.128 179.040 176.870 0.071 0.000 1.105 39 L CA 0.718 55.599 54.840 0.068 0.000 0.775 39 L CB -0.095 42.014 42.059 0.082 0.000 0.913 39 L HN 0.368 nan 8.230 nan 0.000 0.440 40 K N -0.529 119.903 120.400 0.053 0.000 2.360 40 K HA -0.141 4.178 4.320 -0.000 0.000 0.201 40 K C 1.680 178.310 176.600 0.050 0.000 1.046 40 K CA 1.681 57.997 56.287 0.049 0.000 0.940 40 K CB -0.777 31.744 32.500 0.035 0.000 0.748 40 K HN 0.446 nan 8.250 nan 0.000 0.465 41 T N -0.948 113.634 114.554 0.047 0.000 3.107 41 T HA -0.019 4.331 4.350 -0.000 0.000 0.249 41 T C 1.623 176.350 174.700 0.045 0.000 1.096 41 T CA -0.124 61.999 62.100 0.039 0.000 1.012 41 T CB 0.009 68.893 68.868 0.027 0.000 0.977 41 T HN 0.404 nan 8.240 nan 0.000 0.527 42 Q N 0.844 120.691 119.800 0.078 0.000 2.515 42 Q HA 0.194 4.533 4.340 -0.000 0.000 0.212 42 Q C 2.056 178.150 176.000 0.156 0.000 0.970 42 Q CA 0.584 56.449 55.803 0.103 0.000 0.941 42 Q CB -0.732 28.117 28.738 0.185 0.000 0.998 42 Q HN 0.488 nan 8.270 nan 0.000 0.518 43 G N 2.542 111.415 108.800 0.121 0.000 2.628 43 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 43 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 43 G C 1.486 176.448 174.900 0.103 0.000 1.240 43 G CA 1.100 46.271 45.100 0.117 0.000 0.792 43 G HN 0.378 nan 8.290 nan 0.000 0.593 44 R N -0.168 120.359 120.500 0.044 0.000 2.103 44 R HA -0.027 4.313 4.340 -0.000 0.000 0.242 44 R C 2.632 178.916 176.300 -0.027 0.000 1.142 44 R CA 1.158 57.262 56.100 0.007 0.000 0.960 44 R CB -0.797 29.493 30.300 -0.017 0.000 0.858 44 R HN 0.376 nan 8.270 nan 0.000 0.439 45 L N -0.107 121.074 121.223 -0.071 0.000 1.956 45 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 45 L C 2.202 178.992 176.870 -0.133 0.000 1.073 45 L CA 1.931 56.658 54.840 -0.189 0.000 0.762 45 L CB -0.405 41.464 42.059 -0.316 0.000 0.889 45 L HN 0.315 nan 8.230 nan 0.000 0.433 46 W N 0.320 121.588 121.300 -0.052 0.000 2.318 46 W HA -0.293 4.367 4.660 -0.000 0.000 0.313 46 W C 2.671 179.166 176.519 -0.040 0.000 1.221 46 W CA 1.449 58.769 57.345 -0.043 0.000 1.266 46 W CB -0.180 29.260 29.460 -0.033 0.000 1.150 46 W HN 0.343 nan 8.180 nan 0.000 0.496 47 E N 0.439 120.759 120.200 0.200 0.000 2.118 47 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 47 E C 2.158 178.794 176.600 0.059 0.000 0.992 47 E CA 1.547 58.010 56.400 0.104 0.000 0.804 47 E CB -0.255 29.484 29.700 0.065 0.000 0.741 47 E HN 0.232 nan 8.360 nan 0.000 0.458 48 A N 1.333 124.161 122.820 0.014 0.000 1.873 48 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 48 A C 2.445 180.021 177.584 -0.014 0.000 1.186 48 A CA 1.857 53.876 52.037 -0.030 0.000 0.616 48 A CB -0.863 18.068 19.000 -0.115 0.000 0.823 48 A HN 0.421 nan 8.150 nan 0.000 0.442 49 A N -0.366 122.446 122.820 -0.014 0.000 1.865 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 49 A C 2.261 179.895 177.584 0.083 0.000 1.191 49 A CA 1.827 53.870 52.037 0.010 0.000 0.623 49 A CB -0.541 18.452 19.000 -0.010 0.000 0.826 49 A HN 0.517 nan 8.150 nan 0.000 0.444 50 R N -0.800 119.786 120.500 0.142 0.000 2.091 50 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 50 R C 2.425 178.761 176.300 0.061 0.000 1.136 50 R CA 1.316 57.483 56.100 0.111 0.000 0.959 50 R CB -0.414 29.950 30.300 0.106 0.000 0.856 50 R HN 0.535 nan 8.270 nan 0.000 0.437 51 A N 0.226 123.074 122.820 0.047 0.000 1.972 51 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 51 A C 1.880 179.480 177.584 0.025 0.000 1.169 51 A CA 1.155 53.210 52.037 0.030 0.000 0.635 51 A CB -0.211 18.803 19.000 0.023 0.000 0.810 51 A HN 0.172 nan 8.150 nan 0.000 0.446 52 L N -1.473 119.764 121.223 0.024 0.000 2.418 52 L HA 0.329 4.669 4.340 -0.000 0.000 0.218 52 L C 1.208 178.093 176.870 0.025 0.000 1.125 52 L CA 1.118 55.970 54.840 0.019 0.000 0.835 52 L CB -0.502 41.562 42.059 0.009 0.000 0.953 52 L HN 0.657 nan 8.230 nan 0.000 0.454 53 A N -1.181 121.659 122.820 0.034 0.000 2.089 53 A HA -0.181 4.139 4.320 -0.000 0.000 0.260 53 A C 0.188 177.792 177.584 0.034 0.000 1.378 53 A CA 0.204 52.262 52.037 0.034 0.000 0.714 53 A CB -2.328 16.688 19.000 0.025 0.000 1.180 53 A HN 0.263 nan 8.150 nan 0.000 0.304 54 C N 3.577 122.904 119.300 0.044 0.000 2.376 54 C HA 0.707 5.167 4.460 -0.000 0.000 0.335 54 C C -1.480 173.536 174.990 0.045 0.000 1.229 54 C CA -1.125 57.918 59.018 0.041 0.000 1.867 54 C CB 0.923 28.687 27.740 0.040 0.000 2.319 54 C HN 0.797 nan 8.230 nan 0.000 0.515 55 P HA 0.101 nan 4.420 nan 0.000 0.264 55 P C -2.420 174.903 177.300 0.038 0.000 1.183 55 P CA -0.441 62.677 63.100 0.031 0.000 0.763 55 P CB -0.215 31.500 31.700 0.025 0.000 0.807 56 P HA 0.033 nan 4.420 nan 0.000 0.266 56 P C 0.860 178.178 177.300 0.031 0.000 1.215 56 P CA 0.830 63.952 63.100 0.036 0.000 0.763 56 P CB 0.320 32.032 31.700 0.020 0.000 0.806 57 G N 3.251 112.076 108.800 0.042 0.000 2.194 57 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.236 57 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.236 57 G C 1.056 175.952 174.900 -0.007 0.000 0.987 57 G CA 0.398 45.509 45.100 0.018 0.000 0.635 57 G HN 0.613 nan 8.290 nan 0.000 0.520 58 S N -1.050 114.657 115.700 0.011 0.000 2.522 58 S HA 0.528 4.998 4.470 -0.000 0.000 0.227 58 S C 0.655 175.225 174.600 -0.051 0.000 0.986 58 S CA 1.231 59.428 58.200 -0.005 0.000 0.929 58 S CB 0.408 63.621 63.200 0.022 0.000 0.769 58 S HN 1.385 nan 8.310 nan 0.000 0.529 59 L N 0.622 121.824 121.223 -0.035 0.000 2.422 59 L HA 0.688 5.028 4.340 -0.000 0.000 0.264 59 L C -1.259 175.583 176.870 -0.046 0.000 0.984 59 L CA -0.326 54.438 54.840 -0.128 0.000 0.819 59 L CB 2.159 44.082 42.059 -0.226 0.000 1.330 59 L HN 0.106 nan 8.230 nan 0.000 0.410 60 E N 1.570 121.661 120.200 -0.182 0.000 2.352 60 E HA 0.535 4.884 4.350 -0.000 0.000 0.280 60 E C -1.573 174.986 176.600 -0.070 0.000 0.930 60 E CA -0.592 55.780 56.400 -0.047 0.000 0.765 60 E CB 2.355 31.887 29.700 -0.280 0.000 1.219 60 E HN 0.687 nan 8.360 nan 0.000 0.434 61 T N 0.167 114.778 114.554 0.095 0.000 2.863 61 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 61 T C -0.140 174.639 174.700 0.131 0.000 1.009 61 T CA -0.724 61.401 62.100 0.042 0.000 0.989 61 T CB 1.164 70.033 68.868 0.001 0.000 1.004 61 T HN 0.247 nan 8.240 nan 0.000 0.455 62 L N 1.122 122.416 121.223 0.117 0.000 2.283 62 L HA 0.603 4.943 4.340 -0.000 0.000 0.259 62 L C -0.069 176.852 176.870 0.084 0.000 1.027 62 L CA -1.287 53.628 54.840 0.126 0.000 0.828 62 L CB 2.225 44.373 42.059 0.147 0.000 1.380 62 L HN 0.749 nan 8.230 nan 0.000 0.425 63 Q N 1.720 121.566 119.800 0.076 0.000 2.243 63 Q HA 0.667 5.007 4.340 -0.000 0.000 0.252 63 Q C -1.546 174.486 176.000 0.054 0.000 0.909 63 Q CA -0.445 55.393 55.803 0.058 0.000 0.922 63 Q CB 1.808 30.578 28.738 0.054 0.000 1.215 63 Q HN 0.623 nan 8.270 nan 0.000 0.427 64 L N 3.863 125.112 121.223 0.044 0.000 2.753 64 L HA 0.258 4.598 4.340 -0.000 0.000 0.259 64 L C -1.893 174.998 176.870 0.036 0.000 0.958 64 L CA -0.471 54.396 54.840 0.045 0.000 0.955 64 L CB 1.853 43.939 42.059 0.045 0.000 1.317 64 L HN 0.769 nan 8.230 nan 0.000 0.436 65 D N 3.500 123.922 120.400 0.037 0.000 2.467 65 D HA 0.128 4.768 4.640 -0.000 0.000 0.220 65 D C 1.259 177.581 176.300 0.037 0.000 1.103 65 D CA -0.315 53.706 54.000 0.034 0.000 0.886 65 D CB 1.697 42.517 40.800 0.032 0.000 1.025 65 D HN 0.377 nan 8.370 nan 0.000 0.514 66 V N 3.394 123.329 119.914 0.035 0.000 3.099 66 V HA -0.201 3.919 4.120 -0.000 0.000 0.269 66 V C 1.565 177.682 176.094 0.037 0.000 1.150 66 V CA 1.528 63.851 62.300 0.038 0.000 1.165 66 V CB -0.894 30.948 31.823 0.031 0.000 0.756 66 V HN 0.596 nan 8.190 nan 0.000 0.527 67 R N 0.357 120.879 120.500 0.035 0.000 2.359 67 R HA 0.271 4.611 4.340 -0.000 0.000 0.231 67 R C -0.040 176.277 176.300 0.029 0.000 0.913 67 R CA 0.337 56.456 56.100 0.032 0.000 1.075 67 R CB -0.181 30.138 30.300 0.032 0.000 1.087 67 R HN 0.555 nan 8.270 nan 0.000 0.515 68 D N 0.852 121.271 120.400 0.030 0.000 2.620 68 D HA 0.136 4.776 4.640 -0.000 0.000 0.252 68 D C 0.382 176.700 176.300 0.030 0.000 1.207 68 D CA -0.536 53.480 54.000 0.027 0.000 0.884 68 D CB 2.117 42.932 40.800 0.026 0.000 1.262 68 D HN 0.020 nan 8.370 nan 0.000 0.552 69 S N 3.456 119.171 115.700 0.025 0.000 2.402 69 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 69 S C 1.596 176.207 174.600 0.018 0.000 1.021 69 S CA 0.662 58.876 58.200 0.023 0.000 0.974 69 S CB 0.104 63.313 63.200 0.015 0.000 0.800 69 S HN 0.508 nan 8.310 nan 0.000 0.484 70 K N 1.460 121.869 120.400 0.015 0.000 2.057 70 K HA 0.063 4.383 4.320 -0.000 0.000 0.206 70 K C 2.490 179.101 176.600 0.019 0.000 1.050 70 K CA 1.159 57.453 56.287 0.012 0.000 0.935 70 K CB -0.334 32.172 32.500 0.010 0.000 0.715 70 K HN 0.229 nan 8.250 nan 0.000 0.439 71 S N 0.783 116.499 115.700 0.027 0.000 2.370 71 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 71 S C 2.067 176.696 174.600 0.047 0.000 1.033 71 S CA 1.139 59.360 58.200 0.036 0.000 1.011 71 S CB -0.167 63.056 63.200 0.038 0.000 0.852 71 S HN 0.058 nan 8.310 nan 0.000 0.457 72 V N 1.917 121.864 119.914 0.056 0.000 2.287 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 72 V C 2.602 178.734 176.094 0.062 0.000 1.053 72 V CA 1.819 64.174 62.300 0.092 0.000 1.027 72 V CB -1.335 30.555 31.823 0.112 0.000 0.646 72 V HN 0.553 nan 8.190 nan 0.000 0.447 73 A N 0.214 123.039 122.820 0.008 0.000 1.859 73 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 73 A C 2.493 180.058 177.584 -0.032 0.000 1.198 73 A CA 2.725 54.736 52.037 -0.044 0.000 0.629 73 A CB -1.217 17.761 19.000 -0.038 0.000 0.830 73 A HN 0.627 nan 8.150 nan 0.000 0.446 74 A N -0.186 122.632 122.820 -0.004 0.000 1.870 74 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 74 A C 2.601 180.196 177.584 0.018 0.000 1.224 74 A CA 3.387 55.428 52.037 0.007 0.000 0.650 74 A CB -1.453 17.558 19.000 0.019 0.000 0.836 74 A HN 1.420 nan 8.150 nan 0.000 0.454 75 A N -0.948 121.899 122.820 0.045 0.000 1.917 75 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 75 A C 2.271 179.886 177.584 0.051 0.000 1.182 75 A CA 2.118 54.194 52.037 0.065 0.000 0.633 75 A CB -0.585 18.476 19.000 0.101 0.000 0.819 75 A HN 0.600 nan 8.150 nan 0.000 0.448 76 R N -0.520 120.010 120.500 0.050 0.000 2.091 76 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 76 R C 1.782 178.030 176.300 -0.086 0.000 1.136 76 R CA 1.655 57.727 56.100 -0.046 0.000 0.959 76 R CB -0.224 29.859 30.300 -0.362 0.000 0.856 76 R HN 0.471 nan 8.270 nan 0.000 0.437 77 E N 0.103 120.262 120.200 -0.069 0.000 2.265 77 E HA -0.171 4.178 4.350 -0.000 0.000 0.196 77 E C 1.657 178.240 176.600 -0.029 0.000 0.996 77 E CA 0.713 57.082 56.400 -0.051 0.000 0.832 77 E CB -0.109 29.569 29.700 -0.036 0.000 0.756 77 E HN 0.241 nan 8.360 nan 0.000 0.491 78 R N 0.641 121.131 120.500 -0.018 0.000 2.310 78 R HA 0.079 4.419 4.340 -0.000 0.000 0.202 78 R C 0.017 176.289 176.300 -0.048 0.000 0.933 78 R CA 0.030 56.137 56.100 0.011 0.000 1.054 78 R CB 0.383 30.719 30.300 0.061 0.000 0.985 78 R HN -0.070 nan 8.270 nan 0.000 0.489 79 V N 2.632 122.443 119.914 -0.172 0.000 2.313 79 V HA -0.026 4.094 4.120 -0.000 0.000 0.252 79 V C 1.837 177.854 176.094 -0.128 0.000 1.112 79 V CA 0.255 62.313 62.300 -0.403 0.000 0.984 79 V CB 0.443 32.018 31.823 -0.413 0.000 1.157 79 V HN 0.333 nan 8.190 nan 0.000 0.493 80 T N 1.154 115.723 114.554 0.026 0.000 2.849 80 T HA -0.229 4.121 4.350 -0.000 0.000 0.270 80 T C 1.320 176.058 174.700 0.064 0.000 1.066 80 T CA 1.555 63.697 62.100 0.071 0.000 1.130 80 T CB -0.160 68.779 68.868 0.120 0.000 0.864 80 T HN 0.559 nan 8.240 nan 0.000 0.481 81 E N 1.354 121.605 120.200 0.085 0.000 2.409 81 E HA 0.259 4.609 4.350 -0.000 0.000 0.198 81 E C 1.747 178.369 176.600 0.038 0.000 1.024 81 E CA 0.709 57.153 56.400 0.074 0.000 0.861 81 E CB -0.919 28.847 29.700 0.110 0.000 0.788 81 E HN 0.736 nan 8.360 nan 0.000 0.521 82 G N 1.148 109.954 108.800 0.011 0.000 2.153 82 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.252 82 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.252 82 G C 0.076 174.978 174.900 0.004 0.000 0.994 82 G CA 0.695 45.792 45.100 -0.005 0.000 0.698 82 G HN 0.418 nan 8.290 nan 0.000 0.521 83 R N -2.317 118.196 120.500 0.022 0.000 2.680 83 R HA 0.760 5.100 4.340 -0.000 0.000 0.269 83 R C -1.596 174.746 176.300 0.070 0.000 1.026 83 R CA -1.071 55.058 56.100 0.049 0.000 0.889 83 R CB 1.735 32.065 30.300 0.051 0.000 1.241 83 R HN 0.384 nan 8.270 nan 0.000 0.463 84 V N 2.216 122.191 119.914 0.101 0.000 2.525 84 V HA 0.233 4.353 4.120 -0.000 0.000 0.299 84 V C -0.515 175.634 176.094 0.091 0.000 1.034 84 V CA -0.508 61.854 62.300 0.103 0.000 0.863 84 V CB 1.751 33.657 31.823 0.137 0.000 0.999 84 V HN 0.942 nan 8.190 nan 0.000 0.423 85 D N 2.579 123.034 120.400 0.091 0.000 2.369 85 D HA 0.085 4.725 4.640 -0.000 0.000 0.231 85 D C 0.343 176.692 176.300 0.081 0.000 0.967 85 D CA 1.162 55.217 54.000 0.091 0.000 0.905 85 D CB 1.077 41.942 40.800 0.109 0.000 1.044 85 D HN 0.348 nan 8.370 nan 0.000 0.487 86 V N 2.635 122.595 119.914 0.076 0.000 2.357 86 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 86 V C -0.397 175.686 176.094 -0.019 0.000 1.018 86 V CA -0.792 61.533 62.300 0.042 0.000 0.841 86 V CB 1.900 33.754 31.823 0.052 0.000 0.991 86 V HN -0.001 nan 8.190 nan 0.000 0.437 87 L N 7.053 128.246 121.223 -0.049 0.000 2.272 87 L HA 0.651 4.991 4.340 -0.000 0.000 0.289 87 L C -0.413 176.395 176.870 -0.104 0.000 1.032 87 L CA 0.197 54.950 54.840 -0.145 0.000 0.810 87 L CB 1.541 43.486 42.059 -0.191 0.000 1.205 87 L HN 0.431 nan 8.230 nan 0.000 0.422 88 V N 5.183 125.024 119.914 -0.122 0.000 2.334 88 V HA 0.253 4.373 4.120 -0.000 0.000 0.281 88 V C -0.294 175.757 176.094 -0.071 0.000 1.016 88 V CA -0.514 61.748 62.300 -0.062 0.000 0.832 88 V CB 1.093 32.867 31.823 -0.081 0.000 0.999 88 V HN 0.874 nan 8.190 nan 0.000 0.439 89 C N 4.742 124.026 119.300 -0.026 0.000 2.192 89 C HA 0.265 4.725 4.460 -0.000 0.000 0.337 89 C C 1.527 176.528 174.990 0.018 0.000 1.103 89 C CA -0.281 58.724 59.018 -0.022 0.000 1.581 89 C CB -1.190 26.539 27.740 -0.018 0.000 2.070 89 C HN 1.017 nan 8.230 nan 0.000 0.485 90 N N 1.519 120.218 118.700 -0.002 0.000 2.239 90 N HA 0.198 4.938 4.740 -0.000 0.000 0.208 90 N C 0.745 176.262 175.510 0.012 0.000 1.200 90 N CA 0.148 53.204 53.050 0.011 0.000 0.895 90 N CB 0.217 38.674 38.487 -0.050 0.000 1.085 90 N HN 0.679 nan 8.380 nan 0.000 0.500 91 A N -0.238 122.589 122.820 0.013 0.000 2.366 91 A HA 0.649 4.969 4.320 -0.000 0.000 0.250 91 A C 0.639 178.261 177.584 0.064 0.000 1.099 91 A CA 0.522 52.581 52.037 0.036 0.000 0.794 91 A CB -0.231 18.788 19.000 0.033 0.000 1.056 91 A HN 0.444 nan 8.150 nan 0.000 0.499 92 G N -1.390 107.473 108.800 0.105 0.000 2.368 92 G HA2 0.483 4.443 3.960 -0.000 0.000 0.303 92 G HA3 0.483 4.443 3.960 -0.000 0.000 0.303 92 G C -1.445 173.614 174.900 0.266 0.000 1.590 92 G CA -0.785 44.411 45.100 0.160 0.000 0.938 92 G HN 0.874 nan 8.290 nan 0.000 0.675 93 L N 0.282 121.699 121.223 0.324 0.000 2.333 93 L HA 0.873 5.213 4.340 -0.000 0.000 0.263 93 L C 0.976 178.135 176.870 0.483 0.000 1.014 93 L CA -0.874 54.177 54.840 0.352 0.000 0.820 93 L CB 2.227 44.397 42.059 0.186 0.000 1.352 93 L HN 0.892 nan 8.230 nan 0.000 0.421 94 G N 0.566 109.475 108.800 0.182 0.000 2.552 94 G HA2 0.709 4.669 3.960 -0.000 0.000 0.318 94 G HA3 0.709 4.669 3.960 -0.000 0.000 0.318 94 G C -1.638 173.216 174.900 -0.077 0.000 1.240 94 G CA -0.404 44.636 45.100 -0.099 0.000 1.002 94 G HN 0.425 nan 8.290 nan 0.000 0.493 95 L N -0.242 120.946 121.223 -0.058 0.000 2.795 95 L HA 0.466 4.806 4.340 -0.000 0.000 0.260 95 L C -1.839 175.052 176.870 0.034 0.000 0.935 95 L CA -0.631 54.214 54.840 0.008 0.000 0.985 95 L CB 1.660 43.766 42.059 0.077 0.000 1.433 95 L HN 0.424 nan 8.230 nan 0.000 0.447 96 L N 4.119 125.358 121.223 0.028 0.000 2.334 96 L HA 1.039 5.379 4.340 -0.000 0.000 0.276 96 L C 0.271 177.180 176.870 0.065 0.000 1.014 96 L CA 0.259 55.162 54.840 0.104 0.000 0.815 96 L CB 1.274 43.430 42.059 0.163 0.000 1.268 96 L HN 0.860 nan 8.230 nan 0.000 0.428 97 G N 4.024 112.806 108.800 -0.031 0.000 2.318 97 G HA2 0.175 4.135 3.960 -0.000 0.000 0.302 97 G HA3 0.175 4.135 3.960 -0.000 0.000 0.302 97 G C -3.247 171.507 174.900 -0.243 0.000 1.633 97 G CA -0.952 43.911 45.100 -0.395 0.000 0.965 97 G HN 0.309 nan 8.290 nan 0.000 0.698 98 P HA 0.141 nan 4.420 nan 0.000 0.264 98 P C 1.337 178.612 177.300 -0.040 0.000 1.183 98 P CA -0.399 62.691 63.100 -0.017 0.000 0.763 98 P CB 0.925 32.580 31.700 -0.075 0.000 0.807 99 L N 4.504 125.717 121.223 -0.015 0.000 2.013 99 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 99 L C 2.114 178.971 176.870 -0.021 0.000 1.073 99 L CA 1.948 56.773 54.840 -0.025 0.000 0.753 99 L CB -0.987 41.052 42.059 -0.033 0.000 0.890 99 L HN 0.471 nan 8.230 nan 0.000 0.432 100 E N -0.515 119.676 120.200 -0.015 0.000 2.401 100 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 100 E C 1.704 178.298 176.600 -0.010 0.000 1.023 100 E CA 1.143 57.538 56.400 -0.009 0.000 0.859 100 E CB -0.362 29.339 29.700 0.001 0.000 0.780 100 E HN 0.609 nan 8.360 nan 0.000 0.523 101 A N 1.296 124.101 122.820 -0.026 0.000 2.147 101 A HA 0.214 4.534 4.320 -0.000 0.000 0.211 101 A C 1.416 178.986 177.584 -0.023 0.000 1.160 101 A CA -0.272 51.748 52.037 -0.028 0.000 0.781 101 A CB -0.101 18.863 19.000 -0.060 0.000 0.842 101 A HN 0.141 nan 8.150 nan 0.000 0.475 102 L N 0.649 121.858 121.223 -0.024 0.000 2.456 102 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 102 L C 0.972 177.842 176.870 -0.000 0.000 1.189 102 L CA -0.274 54.560 54.840 -0.010 0.000 0.846 102 L CB 0.509 42.565 42.059 -0.004 0.000 1.111 102 L HN 0.297 nan 8.230 nan 0.000 0.475 103 G N 1.076 109.880 108.800 0.005 0.000 2.437 103 G HA2 0.237 4.197 3.960 -0.000 0.000 0.319 103 G HA3 0.237 4.197 3.960 -0.000 0.000 0.319 103 G C 0.450 175.357 174.900 0.010 0.000 1.158 103 G CA -0.386 44.719 45.100 0.008 0.000 0.899 103 G HN 0.803 nan 8.290 nan 0.000 0.502 104 E N 0.039 120.245 120.200 0.009 0.000 2.070 104 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 104 E C 1.703 178.311 176.600 0.014 0.000 1.004 104 E CA 2.099 58.505 56.400 0.010 0.000 0.805 104 E CB 0.150 29.855 29.700 0.008 0.000 0.744 104 E HN 0.534 nan 8.360 nan 0.000 0.451 105 D N -0.335 120.074 120.400 0.014 0.000 2.084 105 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 105 D C 1.856 178.169 176.300 0.021 0.000 0.990 105 D CA 1.526 55.536 54.000 0.017 0.000 0.826 105 D CB -0.629 40.180 40.800 0.015 0.000 0.971 105 D HN 0.290 nan 8.370 nan 0.000 0.453 106 A N 0.833 123.665 122.820 0.021 0.000 1.892 106 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 106 A C 2.591 180.196 177.584 0.034 0.000 1.188 106 A CA 1.822 53.875 52.037 0.026 0.000 0.631 106 A CB -0.976 18.037 19.000 0.022 0.000 0.822 106 A HN 0.146 nan 8.150 nan 0.000 0.447 107 V N -0.170 119.761 119.914 0.029 0.000 2.219 107 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 107 V C 3.098 179.212 176.094 0.033 0.000 1.053 107 V CA 2.311 64.630 62.300 0.032 0.000 1.009 107 V CB -1.463 30.372 31.823 0.020 0.000 0.636 107 V HN 0.670 nan 8.190 nan 0.000 0.445 108 A N -0.870 121.965 122.820 0.026 0.000 1.873 108 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 108 A C 2.508 180.111 177.584 0.032 0.000 1.193 108 A CA 2.664 54.716 52.037 0.025 0.000 0.629 108 A CB -1.088 17.925 19.000 0.020 0.000 0.826 108 A HN 0.476 nan 8.150 nan 0.000 0.447 109 S N -0.875 114.846 115.700 0.035 0.000 2.359 109 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 109 S C 1.966 176.600 174.600 0.056 0.000 1.039 109 S CA 1.720 59.945 58.200 0.041 0.000 1.042 109 S CB -0.612 62.612 63.200 0.039 0.000 0.915 109 S HN 0.373 nan 8.310 nan 0.000 0.439 110 V N 2.165 122.119 119.914 0.067 0.000 2.231 110 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 110 V C 2.275 178.416 176.094 0.077 0.000 1.054 110 V CA 2.062 64.419 62.300 0.095 0.000 1.015 110 V CB -0.836 31.058 31.823 0.120 0.000 0.638 110 V HN 0.448 nan 8.190 nan 0.000 0.444 111 L N -0.009 121.247 121.223 0.055 0.000 2.042 111 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 111 L C 2.461 179.353 176.870 0.037 0.000 1.076 111 L CA 1.931 56.794 54.840 0.039 0.000 0.749 111 L CB -0.752 41.324 42.059 0.027 0.000 0.893 111 L HN 0.386 nan 8.230 nan 0.000 0.432 112 D N -0.274 120.148 120.400 0.037 0.000 2.144 112 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 112 D C 2.078 178.402 176.300 0.039 0.000 0.984 112 D CA 1.071 55.091 54.000 0.034 0.000 0.834 112 D CB 0.226 41.046 40.800 0.033 0.000 0.955 112 D HN 0.063 nan 8.370 nan 0.000 0.465 113 V N 0.636 120.580 119.914 0.051 0.000 2.426 113 V HA -0.099 4.020 4.120 -0.000 0.000 0.242 113 V C 2.009 178.137 176.094 0.056 0.000 1.036 113 V CA 1.333 63.666 62.300 0.056 0.000 1.044 113 V CB -0.427 31.439 31.823 0.073 0.000 0.688 113 V HN 0.158 nan 8.190 nan 0.000 0.462 114 N N 0.527 119.267 118.700 0.066 0.000 2.106 114 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 114 N C 1.602 177.130 175.510 0.030 0.000 1.029 114 N CA 1.675 54.759 53.050 0.056 0.000 0.848 114 N CB -0.553 37.975 38.487 0.068 0.000 1.007 114 N HN 0.381 nan 8.380 nan 0.000 0.423 115 V N 0.354 120.284 119.914 0.026 0.000 2.391 115 V HA -0.005 4.115 4.120 -0.000 0.000 0.237 115 V C 2.430 178.535 176.094 0.018 0.000 1.046 115 V CA 0.664 62.974 62.300 0.016 0.000 1.053 115 V CB -0.832 30.999 31.823 0.015 0.000 0.704 115 V HN -0.003 nan 8.190 nan 0.000 0.475 116 V N 1.792 121.718 119.914 0.021 0.000 2.324 116 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 116 V C 2.684 178.793 176.094 0.024 0.000 1.060 116 V CA 2.349 64.662 62.300 0.021 0.000 1.042 116 V CB -1.832 30.003 31.823 0.021 0.000 0.650 116 V HN 0.606 nan 8.190 nan 0.000 0.450 117 G N -0.004 108.813 108.800 0.028 0.000 2.432 117 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 117 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 117 G C 1.634 176.551 174.900 0.027 0.000 1.135 117 G CA 1.509 46.627 45.100 0.031 0.000 0.767 117 G HN 0.517 nan 8.290 nan 0.000 0.550 118 T N 1.022 115.588 114.554 0.020 0.000 2.821 118 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 118 T C 2.541 177.252 174.700 0.019 0.000 1.046 118 T CA 1.006 63.114 62.100 0.013 0.000 1.139 118 T CB -0.230 68.641 68.868 0.004 0.000 0.871 118 T HN 0.083 nan 8.240 nan 0.000 0.454 119 V N 2.655 122.579 119.914 0.018 0.000 2.252 119 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 119 V C 2.645 178.757 176.094 0.031 0.000 1.056 119 V CA 1.901 64.212 62.300 0.018 0.000 1.022 119 V CB -0.746 31.085 31.823 0.013 0.000 0.641 119 V HN 0.498 nan 8.190 nan 0.000 0.445 120 R N -0.372 120.150 120.500 0.037 0.000 2.105 120 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 120 R C 2.277 178.634 176.300 0.094 0.000 1.135 120 R CA 1.587 57.718 56.100 0.052 0.000 0.967 120 R CB -0.551 29.779 30.300 0.049 0.000 0.861 120 R HN 0.389 nan 8.270 nan 0.000 0.442 121 M N 0.892 120.552 119.600 0.100 0.000 2.067 121 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 121 M C 2.460 178.903 176.300 0.238 0.000 1.069 121 M CA 1.536 56.938 55.300 0.170 0.000 1.117 121 M CB -0.791 31.829 32.600 0.033 0.000 1.334 121 M HN 0.155 nan 8.290 nan 0.000 0.407 122 L N -0.177 121.114 121.223 0.114 0.000 2.017 122 L HA -0.261 4.078 4.340 -0.000 0.000 0.208 122 L C 2.690 179.609 176.870 0.082 0.000 1.073 122 L CA 1.418 56.312 54.840 0.091 0.000 0.745 122 L CB -0.572 41.505 42.059 0.030 0.000 0.894 122 L HN 0.398 nan 8.230 nan 0.000 0.432 123 Q N -0.634 119.198 119.800 0.054 0.000 2.002 123 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 123 Q C 2.416 178.418 176.000 0.004 0.000 0.988 123 Q CA 1.884 57.697 55.803 0.017 0.000 0.843 123 Q CB -0.332 28.411 28.738 0.009 0.000 0.908 123 Q HN 0.583 nan 8.270 nan 0.000 0.420 124 A N -0.097 122.732 122.820 0.015 0.000 1.908 124 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 124 A C 1.579 178.975 177.584 -0.314 0.000 1.181 124 A CA 1.593 53.548 52.037 -0.137 0.000 0.627 124 A CB -0.505 18.435 19.000 -0.100 0.000 0.818 124 A HN 0.376 nan 8.150 nan 0.000 0.445 125 F N -1.298 118.631 119.950 -0.035 0.000 2.653 125 F HA 0.268 4.795 4.527 -0.000 0.000 0.288 125 F C 1.906 177.680 175.800 -0.044 0.000 1.121 125 F CA -0.134 57.844 58.000 -0.037 0.000 1.384 125 F CB -0.280 38.699 39.000 -0.034 0.000 1.115 125 F HN 0.024 nan 8.300 nan 0.000 0.599 126 L N 0.629 121.912 121.223 0.099 0.000 1.970 126 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 126 L C -0.281 176.574 176.870 -0.025 0.000 1.071 126 L CA 1.722 56.568 54.840 0.009 0.000 0.751 126 L CB -1.987 40.041 42.059 -0.053 0.000 0.889 126 L HN 0.028 nan 8.230 nan 0.000 0.432 127 P HA -0.314 nan 4.420 nan 0.000 0.214 127 P C 1.179 178.465 177.300 -0.023 0.000 1.099 127 P CA 2.158 65.234 63.100 -0.040 0.000 0.976 127 P CB -0.172 31.497 31.700 -0.051 0.000 0.774 128 D N -1.332 119.053 120.400 -0.025 0.000 2.221 128 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 128 D C 1.673 177.983 176.300 0.017 0.000 0.982 128 D CA 1.237 55.232 54.000 -0.008 0.000 0.857 128 D CB -0.174 40.611 40.800 -0.024 0.000 0.934 128 D HN 0.185 nan 8.370 nan 0.000 0.475 129 M N -0.086 119.528 119.600 0.024 0.000 2.193 129 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 129 M C 2.378 178.689 176.300 0.017 0.000 1.071 129 M CA 0.672 55.988 55.300 0.026 0.000 1.140 129 M CB -0.350 32.263 32.600 0.022 0.000 1.369 129 M HN -0.184 nan 8.290 nan 0.000 0.423 130 K N 0.955 121.349 120.400 -0.011 0.000 2.001 130 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 130 K C 2.285 178.946 176.600 0.102 0.000 1.050 130 K CA 1.788 58.084 56.287 0.014 0.000 0.934 130 K CB -0.343 32.098 32.500 -0.097 0.000 0.718 130 K HN 0.275 nan 8.250 nan 0.000 0.443 131 R N 1.694 122.232 120.500 0.063 0.000 2.091 131 R HA -0.184 4.155 4.340 -0.000 0.000 0.238 131 R C 1.941 178.272 176.300 0.052 0.000 1.136 131 R CA 2.087 58.224 56.100 0.061 0.000 0.959 131 R CB -0.254 30.066 30.300 0.032 0.000 0.856 131 R HN 0.259 nan 8.270 nan 0.000 0.437 132 R N -0.440 120.085 120.500 0.043 0.000 2.310 132 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 132 R C 0.824 177.150 176.300 0.044 0.000 0.933 132 R CA 0.621 56.744 56.100 0.038 0.000 1.054 132 R CB -0.186 30.133 30.300 0.033 0.000 0.985 132 R HN 0.284 nan 8.270 nan 0.000 0.489 133 G N 1.216 110.051 108.800 0.058 0.000 2.366 133 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.299 133 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.299 133 G C -0.251 174.672 174.900 0.038 0.000 1.020 133 G CA 0.750 45.888 45.100 0.065 0.000 1.026 133 G HN 0.713 nan 8.290 nan 0.000 0.512 134 S N -1.230 114.487 115.700 0.028 0.000 2.579 134 S HA 0.885 5.355 4.470 -0.000 0.000 0.290 134 S C -0.308 174.310 174.600 0.030 0.000 1.123 134 S CA 0.608 58.825 58.200 0.028 0.000 0.894 134 S CB 1.505 64.732 63.200 0.046 0.000 1.095 134 S HN 2.456 nan 8.310 nan 0.000 0.450 135 G N 2.260 111.081 108.800 0.035 0.000 2.358 135 G HA2 0.501 4.461 3.960 -0.000 0.000 0.301 135 G HA3 0.501 4.461 3.960 -0.000 0.000 0.301 135 G C -2.019 172.917 174.900 0.060 0.000 1.539 135 G CA -0.932 44.194 45.100 0.044 0.000 0.893 135 G HN 0.751 nan 8.290 nan 0.000 0.636 136 R N -0.252 120.290 120.500 0.069 0.000 2.515 136 R HA 0.620 4.960 4.340 -0.000 0.000 0.291 136 R C -1.013 175.316 176.300 0.048 0.000 1.046 136 R CA -0.582 55.570 56.100 0.088 0.000 0.914 136 R CB 2.429 32.788 30.300 0.099 0.000 1.191 136 R HN 0.473 nan 8.270 nan 0.000 0.435 137 V N 5.592 125.531 119.914 0.041 0.000 2.384 137 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 137 V C -0.359 175.746 176.094 0.019 0.000 1.020 137 V CA -0.682 61.626 62.300 0.014 0.000 0.850 137 V CB 1.564 33.388 31.823 0.002 0.000 0.987 137 V HN 0.562 nan 8.190 nan 0.000 0.436 138 L N 5.594 126.831 121.223 0.023 0.000 2.341 138 L HA 0.715 5.055 4.340 -0.000 0.000 0.278 138 L C -0.834 176.068 176.870 0.055 0.000 1.005 138 L CA -0.709 54.150 54.840 0.031 0.000 0.818 138 L CB 2.181 44.298 42.059 0.098 0.000 1.259 138 L HN 0.359 nan 8.230 nan 0.000 0.418 139 V N 0.991 120.906 119.914 0.002 0.000 2.604 139 V HA 0.304 4.424 4.120 -0.000 0.000 0.305 139 V C 0.199 176.289 176.094 -0.007 0.000 1.043 139 V CA -0.641 61.668 62.300 0.014 0.000 0.888 139 V CB 2.217 34.025 31.823 -0.026 0.000 0.995 139 V HN 0.733 nan 8.190 nan 0.000 0.429 140 T N 4.133 118.736 114.554 0.081 0.000 2.761 140 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 140 T C 0.759 175.431 174.700 -0.046 0.000 0.931 140 T CA 0.353 62.504 62.100 0.084 0.000 1.164 140 T CB 0.406 69.392 68.868 0.198 0.000 0.876 140 T HN 0.974 nan 8.240 nan 0.000 0.534 141 G N 1.988 110.706 108.800 -0.136 0.000 2.634 141 G HA2 0.467 4.427 3.960 -0.000 0.000 0.255 141 G HA3 0.467 4.427 3.960 -0.000 0.000 0.255 141 G C -0.351 174.479 174.900 -0.116 0.000 1.205 141 G CA -0.515 44.490 45.100 -0.159 0.000 0.884 141 G HN 0.746 nan 8.290 nan 0.000 0.549 142 S N -1.207 114.420 115.700 -0.121 0.000 2.543 142 S HA 0.212 4.682 4.470 -0.000 0.000 0.273 142 S C 0.562 175.102 174.600 -0.099 0.000 1.152 142 S CA -0.539 57.611 58.200 -0.082 0.000 0.910 142 S CB 1.653 64.823 63.200 -0.051 0.000 1.105 142 S HN 0.482 nan 8.310 nan 0.000 0.465 143 V N 4.217 124.071 119.914 -0.101 0.000 2.626 143 V HA 0.072 4.192 4.120 -0.000 0.000 0.252 143 V C 2.244 178.284 176.094 -0.091 0.000 1.067 143 V CA 2.329 64.540 62.300 -0.149 0.000 1.081 143 V CB -0.559 31.037 31.823 -0.378 0.000 0.686 143 V HN 0.981 nan 8.190 nan 0.000 0.468 144 G N -0.753 108.058 108.800 0.020 0.000 3.210 144 G HA2 0.200 4.160 3.960 -0.000 0.000 0.220 144 G HA3 0.200 4.160 3.960 -0.000 0.000 0.220 144 G C 1.137 176.077 174.900 0.067 0.000 1.200 144 G CA 0.599 45.783 45.100 0.139 0.000 0.834 144 G HN 0.575 nan 8.290 nan 0.000 0.524 145 G N -0.257 108.467 108.800 -0.127 0.000 2.848 145 G HA2 0.187 4.147 3.960 -0.000 0.000 0.213 145 G HA3 0.187 4.147 3.960 -0.000 0.000 0.213 145 G C 1.302 175.676 174.900 -0.877 0.000 1.101 145 G CA -0.061 44.837 45.100 -0.337 0.000 0.778 145 G HN 0.369 nan 8.290 nan 0.000 0.536 146 L N -0.069 120.798 121.223 -0.594 0.000 2.575 146 L HA 0.507 4.847 4.340 -0.000 0.000 0.228 146 L C 0.687 177.291 176.870 -0.443 0.000 1.075 146 L CA 0.197 54.697 54.840 -0.567 0.000 0.867 146 L CB 0.236 42.167 42.059 -0.213 0.000 1.097 146 L HN 0.294 nan 8.230 nan 0.000 0.485 147 M N -1.691 117.827 119.600 -0.137 0.000 2.465 147 M HA 0.587 5.067 4.480 -0.000 0.000 0.284 147 M C -0.584 175.920 176.300 0.341 0.000 1.212 147 M CA -0.612 54.736 55.300 0.080 0.000 0.910 147 M CB 1.637 34.210 32.600 -0.045 0.000 1.725 147 M HN -0.111 nan 8.290 nan 0.000 0.477 148 G N 2.848 111.805 108.800 0.261 0.000 2.442 148 G HA2 0.576 4.535 3.960 -0.000 0.000 0.249 148 G HA3 0.576 4.535 3.960 -0.000 0.000 0.249 148 G C -1.085 173.999 174.900 0.307 0.000 1.263 148 G CA -0.641 44.590 45.100 0.220 0.000 0.846 148 G HN 0.708 nan 8.290 nan 0.000 0.555 149 L N 3.714 125.059 121.223 0.202 0.000 2.385 149 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 149 L C -1.968 174.911 176.870 0.015 0.000 0.990 149 L CA -2.101 52.831 54.840 0.154 0.000 0.821 149 L CB 2.788 44.969 42.059 0.204 0.000 1.279 149 L HN 0.380 nan 8.230 nan 0.000 0.412 150 P HA 0.033 nan 4.420 nan 0.000 0.269 150 P C 0.194 177.286 177.300 -0.346 0.000 1.211 150 P CA 0.070 63.012 63.100 -0.263 0.000 0.781 150 P CB 0.269 31.860 31.700 -0.182 0.000 0.877 151 F N -1.599 118.240 119.950 -0.185 0.000 2.993 151 F HA -0.253 4.274 4.527 -0.000 0.000 0.323 151 F C 0.615 176.346 175.800 -0.115 0.000 0.708 151 F CA 1.452 59.339 58.000 -0.189 0.000 1.007 151 F CB -2.564 36.332 39.000 -0.173 0.000 1.432 151 F HN 0.320 nan 8.300 nan 0.000 0.336 152 N N -0.045 118.694 118.700 0.065 0.000 2.416 152 N HA 0.109 4.849 4.740 -0.000 0.000 0.267 152 N C 0.800 176.400 175.510 0.151 0.000 1.294 152 N CA 0.217 53.364 53.050 0.161 0.000 0.891 152 N CB -0.019 38.619 38.487 0.251 0.000 1.238 152 N HN 0.294 nan 8.380 nan 0.000 0.508 153 D N 0.195 120.626 120.400 0.052 0.000 2.106 153 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 153 D C 1.569 177.881 176.300 0.020 0.000 0.997 153 D CA 1.336 55.337 54.000 0.002 0.000 0.834 153 D CB 0.123 40.900 40.800 -0.039 0.000 0.956 153 D HN 0.070 nan 8.370 nan 0.000 0.448 154 V N 0.743 120.689 119.914 0.054 0.000 2.427 154 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 154 V C 2.294 178.451 176.094 0.104 0.000 1.051 154 V CA 1.289 63.624 62.300 0.058 0.000 1.048 154 V CB -0.857 31.002 31.823 0.060 0.000 0.666 154 V HN 0.140 nan 8.190 nan 0.000 0.456 155 Y N 0.575 120.912 120.300 0.062 0.000 2.145 155 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 155 Y C 2.565 178.537 175.900 0.120 0.000 1.145 155 Y CA 1.711 59.875 58.100 0.106 0.000 1.148 155 Y CB -0.861 37.684 38.460 0.141 0.000 0.981 155 Y HN 0.212 nan 8.280 nan 0.000 0.507 156 C N 0.521 119.834 119.300 0.022 0.000 2.429 156 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 156 C C 3.095 178.078 174.990 -0.012 0.000 1.262 156 C CA 1.198 60.210 59.018 -0.011 0.000 1.733 156 C CB -1.778 26.015 27.740 0.087 0.000 2.010 156 C HN 0.762 nan 8.230 nan 0.000 0.483 157 A N 1.126 123.901 122.820 -0.075 0.000 1.892 157 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 157 A C 2.298 179.870 177.584 -0.020 0.000 1.188 157 A CA 2.695 54.678 52.037 -0.089 0.000 0.631 157 A CB -0.961 17.999 19.000 -0.066 0.000 0.822 157 A HN 0.731 nan 8.150 nan 0.000 0.447 158 S N -1.235 114.445 115.700 -0.033 0.000 2.453 158 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 158 S C 1.728 176.293 174.600 -0.059 0.000 1.005 158 S CA 1.115 59.300 58.200 -0.026 0.000 0.949 158 S CB -0.082 63.119 63.200 0.001 0.000 0.774 158 S HN 0.460 nan 8.310 nan 0.000 0.510 159 K N 0.079 120.400 120.400 -0.131 0.000 2.262 159 K HA 0.246 4.566 4.320 -0.000 0.000 0.200 159 K C 1.330 177.917 176.600 -0.021 0.000 1.049 159 K CA 0.384 56.574 56.287 -0.162 0.000 0.979 159 K CB -0.407 31.843 32.500 -0.416 0.000 0.773 159 K HN 0.431 nan 8.250 nan 0.000 0.474 160 F N 1.617 121.480 119.950 -0.145 0.000 2.259 160 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 160 F C 2.378 178.131 175.800 -0.079 0.000 1.088 160 F CA 0.740 58.680 58.000 -0.101 0.000 1.358 160 F CB -0.670 38.279 39.000 -0.085 0.000 1.040 160 F HN -0.029 nan 8.300 nan 0.000 0.505 161 A N 0.222 123.111 122.820 0.115 0.000 1.917 161 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 161 A C 2.313 179.904 177.584 0.012 0.000 1.182 161 A CA 1.578 53.644 52.037 0.048 0.000 0.633 161 A CB -1.139 17.876 19.000 0.026 0.000 0.819 161 A HN 0.380 nan 8.150 nan 0.000 0.448 162 L N -0.716 120.500 121.223 -0.011 0.000 2.127 162 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 162 L C 2.724 179.566 176.870 -0.047 0.000 1.089 162 L CA 1.314 56.135 54.840 -0.032 0.000 0.757 162 L CB -0.556 41.475 42.059 -0.047 0.000 0.899 162 L HN 0.450 nan 8.230 nan 0.000 0.434 163 E N 0.051 120.212 120.200 -0.066 0.000 2.031 163 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 163 E C 2.116 178.687 176.600 -0.048 0.000 0.994 163 E CA 1.433 57.781 56.400 -0.088 0.000 0.800 163 E CB -0.456 29.158 29.700 -0.144 0.000 0.752 163 E HN 0.501 nan 8.360 nan 0.000 0.447 164 G N 1.663 110.451 108.800 -0.019 0.000 2.446 164 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 164 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 164 G C 1.648 176.543 174.900 -0.009 0.000 1.168 164 G CA 0.984 46.083 45.100 -0.003 0.000 0.771 164 G HN 0.224 nan 8.290 nan 0.000 0.551 165 L N 0.546 121.763 121.223 -0.010 0.000 2.046 165 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 165 L C 2.778 179.637 176.870 -0.019 0.000 1.077 165 L CA 1.665 56.498 54.840 -0.012 0.000 0.747 165 L CB -0.724 41.329 42.059 -0.010 0.000 0.896 165 L HN 0.286 nan 8.230 nan 0.000 0.432 166 C N -0.686 118.597 119.300 -0.027 0.000 2.466 166 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 166 C C 2.654 177.627 174.990 -0.027 0.000 1.288 166 C CA 0.792 59.792 59.018 -0.031 0.000 1.722 166 C CB -0.816 26.898 27.740 -0.044 0.000 2.017 166 C HN 0.643 nan 8.230 nan 0.000 0.488 167 E N 1.187 121.369 120.200 -0.029 0.000 2.153 167 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 167 E C 2.051 178.645 176.600 -0.011 0.000 0.988 167 E CA 1.388 57.775 56.400 -0.022 0.000 0.811 167 E CB 0.063 29.747 29.700 -0.026 0.000 0.746 167 E HN 0.604 nan 8.360 nan 0.000 0.466 168 S N 0.661 116.355 115.700 -0.010 0.000 2.338 168 S HA -0.148 4.322 4.470 -0.000 0.000 0.218 168 S C 1.957 176.552 174.600 -0.007 0.000 1.032 168 S CA 1.063 59.260 58.200 -0.005 0.000 0.999 168 S CB -0.298 62.899 63.200 -0.005 0.000 0.905 168 S HN 0.224 nan 8.310 nan 0.000 0.439 169 L N 1.453 122.665 121.223 -0.018 0.000 2.127 169 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 169 L C 2.658 179.516 176.870 -0.020 0.000 1.089 169 L CA 1.267 56.089 54.840 -0.031 0.000 0.757 169 L CB -0.635 41.398 42.059 -0.043 0.000 0.899 169 L HN 0.325 nan 8.230 nan 0.000 0.434 170 A N -0.766 122.052 122.820 -0.004 0.000 1.968 170 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 170 A C 2.388 179.992 177.584 0.033 0.000 1.169 170 A CA 1.337 53.385 52.037 0.018 0.000 0.638 170 A CB -0.716 18.297 19.000 0.022 0.000 0.812 170 A HN 0.165 nan 8.150 nan 0.000 0.446 171 V N -0.168 119.761 119.914 0.025 0.000 2.392 171 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 171 V C 2.482 178.611 176.094 0.057 0.000 1.059 171 V CA 2.101 64.422 62.300 0.036 0.000 1.051 171 V CB -0.550 31.287 31.823 0.024 0.000 0.658 171 V HN 0.661 nan 8.190 nan 0.000 0.455 172 L N -0.375 120.880 121.223 0.053 0.000 2.049 172 L HA 0.025 4.364 4.340 -0.000 0.000 0.203 172 L C 2.078 179.050 176.870 0.171 0.000 1.074 172 L CA 1.790 56.688 54.840 0.098 0.000 0.749 172 L CB -0.642 41.443 42.059 0.043 0.000 0.907 172 L HN 0.196 nan 8.230 nan 0.000 0.439 173 L N -0.496 120.756 121.223 0.050 0.000 2.353 173 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 173 L C 2.416 179.378 176.870 0.152 0.000 1.133 173 L CA 0.133 54.982 54.840 0.015 0.000 0.798 173 L CB -0.756 41.242 42.059 -0.102 0.000 0.922 173 L HN 0.360 nan 8.230 nan 0.000 0.445 174 L N 1.579 122.886 121.223 0.141 0.000 1.976 174 L HA -0.203 4.137 4.340 -0.000 0.000 0.223 174 L C -0.090 176.862 176.870 0.136 0.000 1.081 174 L CA 2.513 57.433 54.840 0.133 0.000 0.784 174 L CB -1.853 40.275 42.059 0.115 0.000 0.896 174 L HN 0.172 nan 8.230 nan 0.000 0.438 175 P HA -0.188 nan 4.420 nan 0.000 0.218 175 P C 1.357 178.706 177.300 0.082 0.000 1.148 175 P CA 1.574 64.712 63.100 0.064 0.000 0.822 175 P CB -0.369 31.289 31.700 -0.070 0.000 0.784 176 F N -0.814 119.104 119.950 -0.053 0.000 2.811 176 F HA 0.385 4.912 4.527 0.000 0.000 0.301 176 F C 2.035 177.773 175.800 -0.103 0.000 1.151 176 F CA 0.007 57.970 58.000 -0.062 0.000 1.412 176 F CB -1.315 37.657 39.000 -0.047 0.000 1.113 176 F HN 0.112 nan 8.300 nan 0.000 0.579 177 G N -0.474 108.320 108.800 -0.010 0.000 2.284 177 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.230 177 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.230 177 G C 0.165 174.802 174.900 -0.437 0.000 1.021 177 G CA -0.031 44.975 45.100 -0.156 0.000 0.619 177 G HN 0.193 nan 8.290 nan 0.000 0.510 178 V N 1.877 121.624 119.914 -0.279 0.000 2.508 178 V HA 0.524 4.644 4.120 -0.000 0.000 0.281 178 V C 0.285 176.167 176.094 -0.353 0.000 1.041 178 V CA -0.014 62.131 62.300 -0.258 0.000 1.016 178 V CB 0.858 32.600 31.823 -0.135 0.000 0.984 178 V HN 0.450 nan 8.190 nan 0.000 0.478 179 H N 4.024 123.114 119.070 0.033 0.000 2.547 179 H HA 0.636 5.192 4.556 -0.000 0.000 0.342 179 H C -0.459 174.880 175.328 0.018 0.000 1.048 179 H CA -0.529 55.538 56.048 0.032 0.000 1.204 179 H CB 1.829 31.617 29.762 0.044 0.000 1.493 179 H HN 0.643 nan 8.280 nan 0.000 0.511 180 L N 2.340 123.634 121.223 0.119 0.000 2.325 180 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 180 L C -0.805 176.098 176.870 0.055 0.000 1.023 180 L CA -0.272 54.603 54.840 0.059 0.000 0.811 180 L CB 1.116 43.185 42.059 0.016 0.000 1.249 180 L HN 0.560 nan 8.230 nan 0.000 0.431 181 S N 4.568 120.287 115.700 0.031 0.000 2.548 181 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 181 S C -0.942 173.626 174.600 -0.053 0.000 1.129 181 S CA -0.529 57.685 58.200 0.024 0.000 0.931 181 S CB 1.864 65.107 63.200 0.072 0.000 1.068 181 S HN 0.490 nan 8.310 nan 0.000 0.480 182 L N 2.935 124.096 121.223 -0.102 0.000 2.309 182 L HA 0.542 4.882 4.340 -0.000 0.000 0.282 182 L C -0.750 175.956 176.870 -0.272 0.000 1.036 182 L CA -0.741 53.991 54.840 -0.180 0.000 0.806 182 L CB 0.856 42.800 42.059 -0.192 0.000 1.220 182 L HN 0.481 nan 8.230 nan 0.000 0.429 183 I N 3.341 123.671 120.570 -0.400 0.000 2.282 183 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 183 I C 0.146 176.039 176.117 -0.373 0.000 1.090 183 I CA -0.787 60.208 61.300 -0.508 0.000 1.231 183 I CB 0.150 37.516 38.000 -1.056 0.000 1.434 183 I HN 0.501 nan 8.210 nan 0.000 0.487 184 E N 4.888 124.851 120.200 -0.395 0.000 2.290 184 E HA 0.237 4.587 4.350 -0.000 0.000 0.277 184 E C -0.572 175.958 176.600 -0.117 0.000 1.035 184 E CA -0.082 56.145 56.400 -0.289 0.000 0.873 184 E CB 1.398 30.861 29.700 -0.394 0.000 1.029 184 E HN 0.422 nan 8.360 nan 0.000 0.419 185 C N 2.389 121.650 119.300 -0.066 0.000 2.493 185 C HA 0.766 5.226 4.460 -0.000 0.000 0.326 185 C C 1.135 176.118 174.990 -0.012 0.000 1.200 185 C CA -0.639 58.370 59.018 -0.015 0.000 1.739 185 C CB 1.409 29.126 27.740 -0.039 0.000 2.300 185 C HN 0.862 nan 8.230 nan 0.000 0.500 186 G N 1.292 110.119 108.800 0.045 0.000 2.736 186 G HA2 0.657 4.617 3.960 -0.000 0.000 0.229 186 G HA3 0.657 4.617 3.960 -0.000 0.000 0.229 186 G C -2.853 171.972 174.900 -0.124 0.000 1.380 186 G CA -0.754 44.357 45.100 0.018 0.000 1.040 186 G HN 0.543 nan 8.290 nan 0.000 0.568 187 P HA 0.290 nan 4.420 nan 0.000 0.264 187 P C -0.708 176.241 177.300 -0.584 0.000 1.183 187 P CA -0.029 62.584 63.100 -0.811 0.000 0.763 187 P CB 1.035 31.771 31.700 -1.607 0.000 0.807 188 V N 3.071 122.744 119.914 -0.401 0.000 2.760 188 V HA 0.199 4.318 4.120 -0.000 0.000 0.309 188 V C -0.208 175.908 176.094 0.037 0.000 1.077 188 V CA -0.686 61.517 62.300 -0.161 0.000 0.910 188 V CB 1.650 33.451 31.823 -0.036 0.000 1.008 188 V HN 0.505 nan 8.190 nan 0.000 0.424 189 H N 2.867 122.024 119.070 0.145 0.000 3.205 189 H HA 0.429 4.985 4.556 -0.000 0.000 0.262 189 H C 0.706 176.132 175.328 0.162 0.000 1.333 189 H CA 0.625 56.797 56.048 0.206 0.000 1.499 189 H CB 0.418 30.242 29.762 0.105 0.000 1.609 189 H HN 0.935 nan 8.280 nan 0.000 0.498 190 T N -1.309 113.433 114.554 0.314 0.000 2.551 190 T HA 0.546 4.896 4.350 -0.000 0.000 0.249 190 T C 1.307 176.130 174.700 0.205 0.000 0.851 190 T CA -0.230 62.009 62.100 0.232 0.000 1.149 190 T CB 0.630 69.622 68.868 0.206 0.000 1.456 190 T HN 0.263 nan 8.240 nan 0.000 0.514 191 A N -0.754 122.173 122.820 0.179 0.000 2.238 191 A HA 0.349 4.669 4.320 -0.000 0.000 0.210 191 A C 1.708 179.367 177.584 0.124 0.000 1.179 191 A CA 0.057 52.168 52.037 0.123 0.000 0.827 191 A CB -1.193 17.866 19.000 0.098 0.000 0.856 191 A HN 0.654 nan 8.150 nan 0.000 0.488 192 F N 0.772 120.737 119.950 0.024 0.000 2.032 192 F HA -0.305 4.221 4.527 -0.000 0.000 0.297 192 F C 2.195 177.946 175.800 -0.081 0.000 1.125 192 F CA 2.415 60.414 58.000 -0.001 0.000 1.202 192 F CB -0.193 38.838 39.000 0.051 0.000 0.958 192 F HN 0.176 nan 8.300 nan 0.000 0.491 193 M N 0.387 119.869 119.600 -0.197 0.000 2.200 193 M HA -0.140 4.340 4.480 -0.000 0.000 0.265 193 M C 2.179 178.280 176.300 -0.332 0.000 1.066 193 M CA 1.800 56.821 55.300 -0.464 0.000 1.127 193 M CB -1.652 30.552 32.600 -0.659 0.000 1.379 193 M HN 0.489 nan 8.290 nan 0.000 0.420 194 E N 0.779 120.861 120.200 -0.197 0.000 2.160 194 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 194 E C 1.624 178.138 176.600 -0.143 0.000 0.991 194 E CA 1.536 57.853 56.400 -0.139 0.000 0.810 194 E CB -0.272 29.386 29.700 -0.070 0.000 0.742 194 E HN 0.490 nan 8.360 nan 0.000 0.466 195 K N 0.606 120.908 120.400 -0.164 0.000 2.167 195 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 195 K C 0.464 176.948 176.600 -0.194 0.000 1.052 195 K CA 0.411 56.611 56.287 -0.146 0.000 0.956 195 K CB 0.321 32.753 32.500 -0.113 0.000 0.735 195 K HN -0.057 nan 8.250 nan 0.000 0.451 196 V N 2.770 122.493 119.914 -0.318 0.000 2.585 196 V HA 0.089 4.209 4.120 -0.000 0.000 0.296 196 V C 0.078 176.056 176.094 -0.193 0.000 1.035 196 V CA 0.472 62.577 62.300 -0.324 0.000 1.084 196 V CB 0.343 31.833 31.823 -0.555 0.000 0.953 196 V HN 0.178 nan 8.190 nan 0.000 0.483 204 L N 1.000 122.448 121.223 0.376 0.000 2.021 204 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 204 L C 1.916 178.835 176.870 0.082 0.000 1.074 204 L CA 2.883 57.905 54.840 0.302 0.000 0.760 204 L CB -0.387 41.758 42.059 0.143 0.000 0.889 204 L HN 0.565 nan 8.230 nan 0.000 0.433 205 D N -0.778 119.663 120.400 0.068 0.000 2.317 205 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 205 D C 1.636 177.955 176.300 0.032 0.000 0.966 205 D CA 0.541 54.558 54.000 0.028 0.000 0.876 205 D CB 0.255 41.071 40.800 0.025 0.000 0.927 205 D HN 0.361 nan 8.370 nan 0.000 0.519 206 R N -0.163 120.368 120.500 0.052 0.000 2.437 206 R HA 0.174 4.514 4.340 -0.000 0.000 0.257 206 R C 0.593 176.918 176.300 0.043 0.000 0.927 206 R CA 0.012 56.134 56.100 0.037 0.000 1.078 206 R CB 0.842 31.158 30.300 0.028 0.000 1.161 206 R HN -0.044 nan 8.270 nan 0.000 0.529 207 T N 1.183 115.783 114.554 0.076 0.000 2.930 207 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 207 T C -1.159 173.598 174.700 0.096 0.000 1.052 207 T CA -0.782 61.373 62.100 0.093 0.000 1.017 207 T CB 1.642 70.588 68.868 0.129 0.000 1.137 207 T HN 0.149 nan 8.240 nan 0.000 0.511 208 D N 2.259 122.715 120.400 0.093 0.000 2.294 208 D HA 0.193 4.833 4.640 -0.000 0.000 0.250 208 D C 1.638 177.991 176.300 0.087 0.000 1.058 208 D CA -0.664 53.379 54.000 0.070 0.000 0.950 208 D CB 1.184 42.027 40.800 0.071 0.000 1.158 208 D HN 0.519 nan 8.370 nan 0.000 0.453 209 I N 0.378 120.955 120.570 0.011 0.000 2.147 209 I HA -0.411 3.759 4.170 -0.000 0.000 0.245 209 I C 2.279 178.359 176.117 -0.061 0.000 1.059 209 I CA 1.637 62.866 61.300 -0.117 0.000 1.320 209 I CB -0.151 37.782 38.000 -0.111 0.000 1.021 209 I HN 0.448 nan 8.210 nan 0.000 0.415 210 H N -0.582 118.496 119.070 0.013 0.000 2.357 210 H HA -0.130 4.426 4.556 -0.000 0.000 0.301 210 H C 2.204 177.618 175.328 0.143 0.000 1.082 210 H CA 1.903 58.002 56.048 0.085 0.000 1.342 210 H CB -0.235 29.568 29.762 0.069 0.000 1.389 210 H HN 0.422 nan 8.280 nan 0.000 0.511 211 T N 1.181 115.900 114.554 0.276 0.000 2.821 211 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 211 T C 1.758 176.640 174.700 0.303 0.000 1.046 211 T CA 0.850 63.141 62.100 0.318 0.000 1.139 211 T CB -0.535 68.490 68.868 0.262 0.000 0.871 211 T HN 0.154 nan 8.240 nan 0.000 0.454 212 F N 2.306 122.294 119.950 0.065 0.000 2.011 212 F HA -0.255 4.272 4.527 -0.000 0.000 0.296 212 F C 2.613 178.412 175.800 -0.001 0.000 1.144 212 F CA 1.771 59.752 58.000 -0.031 0.000 1.185 212 F CB -0.473 38.386 39.000 -0.236 0.000 0.961 212 F HN 0.191 nan 8.300 nan 0.000 0.485 213 H N 0.483 119.735 119.070 0.303 0.000 2.353 213 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 213 H C 2.476 177.912 175.328 0.181 0.000 1.103 213 H CA 1.729 57.883 56.048 0.176 0.000 1.293 213 H CB -0.530 29.281 29.762 0.082 0.000 1.372 213 H HN 0.234 nan 8.280 nan 0.000 0.501 214 R N -0.174 120.530 120.500 0.341 0.000 2.081 214 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 214 R C 2.308 178.873 176.300 0.443 0.000 1.131 214 R CA 0.666 57.019 56.100 0.420 0.000 0.960 214 R CB -0.997 29.571 30.300 0.446 0.000 0.856 214 R HN 0.252 nan 8.270 nan 0.000 0.436 215 F N 1.179 121.026 119.950 -0.172 0.000 2.025 215 F HA -0.273 4.254 4.527 -0.000 0.000 0.297 215 F C 2.078 177.769 175.800 -0.183 0.000 1.132 215 F CA 1.232 58.745 58.000 -0.813 0.000 1.191 215 F CB -1.036 37.483 39.000 -0.802 0.000 0.963 215 F HN -0.075 nan 8.300 nan 0.000 0.481 216 Y N 0.913 120.964 120.300 -0.415 0.000 2.151 216 Y HA -0.298 4.251 4.550 -0.000 0.000 0.284 216 Y C 2.858 178.662 175.900 -0.160 0.000 1.166 216 Y CA 1.978 59.860 58.100 -0.364 0.000 1.163 216 Y CB -1.346 37.027 38.460 -0.146 0.000 0.974 216 Y HN 0.371 nan 8.280 nan 0.000 0.511 217 Q N -1.143 118.767 119.800 0.183 0.000 2.124 217 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 217 Q C 2.176 178.252 176.000 0.127 0.000 0.977 217 Q CA 1.757 57.665 55.803 0.175 0.000 0.850 217 Q CB -0.636 28.278 28.738 0.293 0.000 0.901 217 Q HN 0.552 nan 8.270 nan 0.000 0.429 218 Y N 1.026 121.402 120.300 0.126 0.000 2.089 218 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 218 Y C 1.851 177.706 175.900 -0.074 0.000 1.139 218 Y CA 1.867 60.013 58.100 0.075 0.000 1.123 218 Y CB -0.578 38.059 38.460 0.295 0.000 0.980 218 Y HN 0.134 nan 8.280 nan 0.000 0.493 219 L N -0.016 121.032 121.223 -0.291 0.000 1.980 219 L HA -0.434 3.906 4.340 -0.000 0.000 0.232 219 L C 2.773 179.401 176.870 -0.403 0.000 1.092 219 L CA 1.933 56.505 54.840 -0.446 0.000 0.808 219 L CB -1.403 40.275 42.059 -0.635 0.000 0.908 219 L HN 0.448 nan 8.230 nan 0.000 0.442 220 A N -0.480 122.151 122.820 -0.315 0.000 1.896 220 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 220 A C 2.256 179.714 177.584 -0.210 0.000 1.206 220 A CA 2.344 54.245 52.037 -0.228 0.000 0.647 220 A CB -1.030 17.878 19.000 -0.153 0.000 0.828 220 A HN 0.498 nan 8.150 nan 0.000 0.455 221 L N 0.193 121.277 121.223 -0.232 0.000 2.017 221 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 221 L C 2.944 179.664 176.870 -0.251 0.000 1.073 221 L CA 2.400 57.112 54.840 -0.214 0.000 0.745 221 L CB -0.734 41.200 42.059 -0.208 0.000 0.894 221 L HN 0.658 nan 8.230 nan 0.000 0.432 222 S N 0.532 115.961 115.700 -0.451 0.000 2.377 222 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 222 S C 1.740 176.280 174.600 -0.099 0.000 1.042 222 S CA 1.644 59.654 58.200 -0.316 0.000 1.086 222 S CB -0.717 62.204 63.200 -0.466 0.000 0.995 222 S HN 0.436 nan 8.310 nan 0.000 0.428 223 K N 1.543 121.857 120.400 -0.144 0.000 2.034 223 K HA -0.303 4.017 4.320 -0.000 0.000 0.214 223 K C 2.556 179.152 176.600 -0.008 0.000 1.051 223 K CA 1.857 58.098 56.287 -0.076 0.000 0.931 223 K CB -0.518 31.903 32.500 -0.130 0.000 0.715 223 K HN 0.621 nan 8.250 nan 0.000 0.446 224 Q N 1.342 121.118 119.800 -0.040 0.000 2.096 224 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 224 Q C 2.106 178.124 176.000 0.029 0.000 0.982 224 Q CA 1.654 57.452 55.803 -0.008 0.000 0.850 224 Q CB 0.062 28.782 28.738 -0.030 0.000 0.901 224 Q HN 0.188 nan 8.270 nan 0.000 0.422 225 V N 0.432 120.361 119.914 0.025 0.000 2.453 225 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 225 V C 1.974 178.122 176.094 0.091 0.000 1.048 225 V CA 1.579 63.906 62.300 0.046 0.000 1.049 225 V CB -0.768 31.075 31.823 0.034 0.000 0.672 225 V HN 0.366 nan 8.190 nan 0.000 0.457 226 F N 1.154 121.096 119.950 -0.015 0.000 2.069 226 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 226 F C 2.728 178.516 175.800 -0.020 0.000 1.113 226 F CA 2.279 60.271 58.000 -0.013 0.000 1.214 226 F CB -0.269 38.720 39.000 -0.018 0.000 0.978 226 F HN -0.085 nan 8.300 nan 0.000 0.474 227 R N 0.457 121.132 120.500 0.292 0.000 2.103 227 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 227 R C 2.091 178.480 176.300 0.149 0.000 1.142 227 R CA 2.195 58.449 56.100 0.255 0.000 0.960 227 R CB -0.377 30.031 30.300 0.180 0.000 0.858 227 R HN 0.438 nan 8.270 nan 0.000 0.439 228 E N -0.834 119.411 120.200 0.075 0.000 2.072 228 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 228 E C 1.742 178.339 176.600 -0.005 0.000 0.982 228 E CA 1.120 57.539 56.400 0.032 0.000 0.803 228 E CB 0.046 29.752 29.700 0.011 0.000 0.755 228 E HN 0.455 nan 8.360 nan 0.000 0.453 229 A N 1.362 124.151 122.820 -0.052 0.000 2.014 229 A HA 0.378 4.698 4.320 -0.000 0.000 0.210 229 A C 1.334 178.808 177.584 -0.184 0.000 1.188 229 A CA 0.324 52.301 52.037 -0.101 0.000 0.731 229 A CB 0.015 18.967 19.000 -0.080 0.000 0.858 229 A HN 0.189 nan 8.150 nan 0.000 0.464 230 A N 1.144 123.745 122.820 -0.364 0.000 2.592 230 A HA 0.225 4.545 4.320 -0.000 0.000 0.250 230 A C 0.376 177.743 177.584 -0.363 0.000 1.017 230 A CA 0.452 52.100 52.037 -0.648 0.000 0.794 230 A CB -0.350 17.970 19.000 -1.134 0.000 0.917 230 A HN 0.680 nan 8.150 nan 0.000 0.515 231 Q N 1.967 121.628 119.800 -0.231 0.000 2.171 231 Q HA 0.326 4.666 4.340 -0.000 0.000 0.217 231 Q C -0.411 175.594 176.000 0.009 0.000 0.995 231 Q CA -1.167 54.598 55.803 -0.062 0.000 0.979 231 Q CB 0.482 29.198 28.738 -0.038 0.000 1.152 231 Q HN 0.771 nan 8.270 nan 0.000 0.525 232 N N 1.348 120.068 118.700 0.033 0.000 2.529 232 N HA 0.120 4.860 4.740 -0.000 0.000 0.278 232 N C -1.928 173.541 175.510 -0.069 0.000 1.146 232 N CA -1.694 51.361 53.050 0.009 0.000 0.980 232 N CB 0.669 39.144 38.487 -0.021 0.000 1.124 232 N HN 0.321 nan 8.380 nan 0.000 0.458 233 P HA -0.060 nan 4.420 nan 0.000 0.225 233 P C 0.215 177.358 177.300 -0.261 0.000 1.148 233 P CA 1.193 64.158 63.100 -0.225 0.000 0.779 233 P CB 0.441 31.950 31.700 -0.318 0.000 0.780 234 E N -0.056 119.973 120.200 -0.286 0.000 2.230 234 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 234 E C 1.849 178.423 176.600 -0.044 0.000 0.987 234 E CA 0.660 56.978 56.400 -0.136 0.000 0.841 234 E CB -0.668 28.975 29.700 -0.096 0.000 0.783 234 E HN 0.394 nan 8.360 nan 0.000 0.481 235 E N 0.646 120.825 120.200 -0.036 0.000 2.106 235 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 235 E C 2.038 178.658 176.600 0.032 0.000 0.984 235 E CA 1.197 57.598 56.400 0.001 0.000 0.806 235 E CB 0.001 29.701 29.700 -0.001 0.000 0.750 235 E HN 0.119 nan 8.360 nan 0.000 0.458 236 V N 1.637 121.578 119.914 0.045 0.000 2.358 236 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 236 V C 2.418 178.660 176.094 0.247 0.000 1.047 236 V CA 1.706 64.084 62.300 0.131 0.000 1.035 236 V CB -0.711 31.199 31.823 0.145 0.000 0.658 236 V HN 0.270 nan 8.190 nan 0.000 0.452 237 A N -0.464 122.435 122.820 0.133 0.000 1.933 237 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 237 A C 2.184 179.834 177.584 0.110 0.000 1.175 237 A CA 1.680 53.768 52.037 0.085 0.000 0.628 237 A CB -0.440 18.539 19.000 -0.034 0.000 0.814 237 A HN 0.464 nan 8.150 nan 0.000 0.444 238 E N -0.052 120.189 120.200 0.069 0.000 2.077 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 238 E C 2.190 178.811 176.600 0.035 0.000 0.989 238 E CA 1.343 57.767 56.400 0.039 0.000 0.800 238 E CB -0.573 29.144 29.700 0.027 0.000 0.746 238 E HN 0.400 nan 8.360 nan 0.000 0.452 239 V N 0.432 120.377 119.914 0.053 0.000 2.307 239 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 239 V C 2.116 178.145 176.094 -0.109 0.000 1.045 239 V CA 1.680 63.958 62.300 -0.035 0.000 1.024 239 V CB -0.777 31.008 31.823 -0.063 0.000 0.651 239 V HN 0.115 nan 8.190 nan 0.000 0.449 240 F N -0.129 119.736 119.950 -0.142 0.000 2.120 240 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 240 F C 2.153 177.836 175.800 -0.195 0.000 1.095 240 F CA 1.699 59.594 58.000 -0.175 0.000 1.249 240 F CB -0.855 38.058 39.000 -0.145 0.000 0.995 240 F HN 0.058 nan 8.300 nan 0.000 0.480 241 L N -0.546 120.702 121.223 0.042 0.000 2.046 241 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 241 L C 2.411 179.240 176.870 -0.068 0.000 1.077 241 L CA 1.857 56.682 54.840 -0.026 0.000 0.747 241 L CB -1.082 40.969 42.059 -0.012 0.000 0.896 241 L HN 0.112 nan 8.230 nan 0.000 0.432 242 T N -0.538 113.952 114.554 -0.107 0.000 2.580 242 T HA -0.320 4.030 4.350 -0.000 0.000 0.265 242 T C 1.933 176.448 174.700 -0.309 0.000 1.063 242 T CA 1.696 63.702 62.100 -0.156 0.000 1.170 242 T CB -0.624 68.148 68.868 -0.159 0.000 0.863 242 T HN 0.480 nan 8.240 nan 0.000 0.418 243 A N 1.888 124.328 122.820 -0.633 0.000 1.892 243 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 243 A C 2.233 179.605 177.584 -0.352 0.000 1.188 243 A CA 2.075 53.553 52.037 -0.932 0.000 0.631 243 A CB -0.882 17.466 19.000 -1.085 0.000 0.822 243 A HN 0.594 nan 8.150 nan 0.000 0.447 244 L N -2.389 118.715 121.223 -0.200 0.000 2.551 244 L HA 0.130 4.470 4.340 -0.000 0.000 0.228 244 L C 1.720 178.587 176.870 -0.005 0.000 1.153 244 L CA 1.420 56.227 54.840 -0.054 0.000 0.851 244 L CB -0.489 41.569 42.059 -0.001 0.000 0.959 244 L HN 0.234 nan 8.230 nan 0.000 0.451 245 R N 0.457 120.935 120.500 -0.037 0.000 2.265 245 R HA 0.408 4.748 4.340 -0.000 0.000 0.194 245 R C 0.890 177.188 176.300 -0.004 0.000 0.931 245 R CA 0.424 56.529 56.100 0.009 0.000 1.032 245 R CB 0.112 30.418 30.300 0.011 0.000 0.980 245 R HN 0.474 nan 8.270 nan 0.000 0.497 246 A N 2.398 125.198 122.820 -0.033 0.000 2.511 246 A HA 0.124 4.444 4.320 -0.000 0.000 0.242 246 A C -1.532 176.042 177.584 -0.018 0.000 1.069 246 A CA -1.029 51.005 52.037 -0.005 0.000 0.763 246 A CB 0.191 19.212 19.000 0.035 0.000 1.001 246 A HN 0.000 nan 8.150 nan 0.000 0.498 247 P HA -0.020 nan 4.420 nan 0.000 0.218 247 P C 0.243 177.492 177.300 -0.085 0.000 1.152 247 P CA 1.210 64.296 63.100 -0.023 0.000 0.826 247 P CB 0.303 32.000 31.700 -0.005 0.000 0.790 248 K N 0.565 120.909 120.400 -0.094 0.000 2.675 248 K HA 0.278 4.598 4.320 -0.000 0.000 0.224 248 K C -2.823 173.713 176.600 -0.107 0.000 1.003 248 K CA -2.032 54.145 56.287 -0.183 0.000 1.034 248 K CB 1.471 33.907 32.500 -0.105 0.000 1.218 248 K HN -0.048 nan 8.250 nan 0.000 0.507 249 P HA 0.060 nan 4.420 nan 0.000 0.276 249 P C 0.217 177.563 177.300 0.078 0.000 1.235 249 P CA -0.056 63.092 63.100 0.080 0.000 0.772 249 P CB 0.815 32.559 31.700 0.074 0.000 0.871 250 T N 0.228 114.823 114.554 0.068 0.000 2.698 250 T HA 0.064 4.414 4.350 -0.000 0.000 0.295 250 T C 1.031 175.685 174.700 -0.077 0.000 1.007 250 T CA -0.463 61.569 62.100 -0.112 0.000 0.980 250 T CB 0.216 68.875 68.868 -0.348 0.000 1.036 250 T HN 0.242 nan 8.240 nan 0.000 0.526 251 L N -0.741 120.419 121.223 -0.105 0.000 2.446 251 L HA 0.437 4.777 4.340 -0.000 0.000 0.219 251 L C 0.849 177.636 176.870 -0.137 0.000 1.116 251 L CA 0.730 55.528 54.840 -0.070 0.000 0.844 251 L CB -0.280 41.749 42.059 -0.050 0.000 0.970 251 L HN 0.550 nan 8.230 nan 0.000 0.457 252 R N -0.852 119.488 120.500 -0.266 0.000 2.575 252 R HA 0.467 4.807 4.340 -0.000 0.000 0.293 252 R C -1.749 174.175 176.300 -0.627 0.000 0.983 252 R CA -0.518 55.331 56.100 -0.418 0.000 0.887 252 R CB 1.595 31.632 30.300 -0.438 0.000 1.184 252 R HN -0.058 nan 8.270 nan 0.000 0.445 253 Y N 2.100 122.097 120.300 -0.507 0.000 2.376 253 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 253 Y C -0.621 174.929 175.900 -0.584 0.000 0.965 253 Y CA -0.687 57.206 58.100 -0.346 0.000 1.078 253 Y CB 1.509 39.823 38.460 -0.244 0.000 1.193 253 Y HN 0.392 nan 8.280 nan 0.000 0.452 254 F N 0.351 120.320 119.950 0.032 0.000 2.469 254 F HA 0.294 4.820 4.527 -0.000 0.000 0.332 254 F C 1.168 176.978 175.800 0.017 0.000 1.103 254 F CA -0.946 57.056 58.000 0.004 0.000 0.979 254 F CB 2.043 41.040 39.000 -0.004 0.000 1.137 254 F HN 0.533 nan 8.300 nan 0.000 0.463 255 T N -2.687 111.948 114.554 0.135 0.000 3.113 255 T HA 0.125 4.475 4.350 -0.000 0.000 0.256 255 T C 0.498 175.254 174.700 0.093 0.000 1.131 255 T CA 0.584 62.735 62.100 0.085 0.000 1.074 255 T CB -0.141 68.752 68.868 0.042 0.000 0.944 255 T HN 0.636 nan 8.240 nan 0.000 0.516 256 T N -0.738 113.895 114.554 0.132 0.000 2.830 256 T HA 0.283 4.633 4.350 -0.000 0.000 0.322 256 T C -0.465 174.269 174.700 0.057 0.000 1.501 256 T CA -0.609 61.533 62.100 0.070 0.000 1.036 256 T CB 1.941 70.835 68.868 0.043 0.000 1.379 256 T HN -0.025 nan 8.240 nan 0.000 0.493 257 E N 0.703 120.891 120.200 -0.021 0.000 2.400 257 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 257 E C 1.965 178.494 176.600 -0.119 0.000 1.012 257 E CA -0.108 56.251 56.400 -0.069 0.000 0.875 257 E CB 0.109 29.764 29.700 -0.075 0.000 0.859 257 E HN 0.557 nan 8.360 nan 0.000 0.498 258 R N -0.140 120.246 120.500 -0.190 0.000 2.198 258 R HA -0.205 4.134 4.340 -0.000 0.000 0.258 258 R C 1.167 177.153 176.300 -0.522 0.000 1.173 258 R CA 1.713 57.566 56.100 -0.412 0.000 0.991 258 R CB -0.125 29.806 30.300 -0.616 0.000 0.879 258 R HN 0.096 nan 8.270 nan 0.000 0.460 259 F N -1.372 118.564 119.950 -0.024 0.000 2.704 259 F HA 0.131 4.658 4.527 -0.000 0.000 0.304 259 F C 1.459 177.237 175.800 -0.037 0.000 1.094 259 F CA -0.427 57.570 58.000 -0.005 0.000 1.275 259 F CB 0.029 39.049 39.000 0.033 0.000 1.073 259 F HN -0.094 nan 8.300 nan 0.000 0.586 260 L N 1.573 122.799 121.223 0.005 0.000 1.991 260 L HA -0.238 4.102 4.340 -0.000 0.000 0.221 260 L C -0.145 176.693 176.870 -0.052 0.000 1.079 260 L CA 2.499 57.274 54.840 -0.108 0.000 0.778 260 L CB -2.015 39.927 42.059 -0.195 0.000 0.893 260 L HN -0.007 nan 8.230 nan 0.000 0.437 261 P HA -0.211 nan 4.420 nan 0.000 0.215 261 P C 2.059 179.381 177.300 0.037 0.000 1.157 261 P CA 1.405 64.496 63.100 -0.015 0.000 0.874 261 P CB -0.063 31.621 31.700 -0.028 0.000 0.790 262 L N -0.771 120.503 121.223 0.086 0.000 2.042 262 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 262 L C 2.629 179.606 176.870 0.179 0.000 1.076 262 L CA 1.523 56.459 54.840 0.160 0.000 0.749 262 L CB -1.493 40.713 42.059 0.244 0.000 0.893 262 L HN -0.112 nan 8.230 nan 0.000 0.432 263 L N -0.810 120.487 121.223 0.125 0.000 2.012 263 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 263 L C 2.754 179.646 176.870 0.038 0.000 1.073 263 L CA 1.744 56.625 54.840 0.069 0.000 0.748 263 L CB -0.376 41.687 42.059 0.008 0.000 0.891 263 L HN 0.329 nan 8.230 nan 0.000 0.431 264 R N -0.729 119.780 120.500 0.015 0.000 2.091 264 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 264 R C 2.095 178.415 176.300 0.033 0.000 1.136 264 R CA 1.728 57.830 56.100 0.004 0.000 0.959 264 R CB -0.409 29.880 30.300 -0.017 0.000 0.856 264 R HN 0.365 nan 8.270 nan 0.000 0.437 265 M N 1.028 120.666 119.600 0.063 0.000 2.557 265 M HA -0.070 4.410 4.480 -0.000 0.000 0.259 265 M C 1.835 178.206 176.300 0.118 0.000 1.086 265 M CA 1.476 56.825 55.300 0.081 0.000 1.096 265 M CB -0.316 32.331 32.600 0.079 0.000 1.424 265 M HN 0.013 nan 8.290 nan 0.000 0.488 266 R N 0.431 121.010 120.500 0.132 0.000 2.062 266 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 266 R C 2.061 178.379 176.300 0.030 0.000 1.125 266 R CA 1.096 57.256 56.100 0.100 0.000 0.966 266 R CB -0.224 30.070 30.300 -0.010 0.000 0.861 266 R HN 0.484 nan 8.270 nan 0.000 0.433 267 L N 0.241 121.475 121.223 0.018 0.000 2.240 267 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 267 L C 1.319 178.197 176.870 0.014 0.000 1.106 267 L CA 0.791 55.634 54.840 0.004 0.000 0.793 267 L CB -0.256 41.798 42.059 -0.007 0.000 0.927 267 L HN 0.184 nan 8.230 nan 0.000 0.446 268 D N 0.316 120.731 120.400 0.025 0.000 2.332 268 D HA -0.073 4.567 4.640 -0.000 0.000 0.244 268 D C -0.195 176.123 176.300 0.031 0.000 1.136 268 D CA 0.326 54.340 54.000 0.023 0.000 0.884 268 D CB -0.050 40.764 40.800 0.024 0.000 0.906 268 D HN 0.334 nan 8.370 nan 0.000 0.520 269 D N -1.867 118.554 120.400 0.036 0.000 2.474 269 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 269 D C -2.160 174.162 176.300 0.037 0.000 1.323 269 D CA -1.079 52.945 54.000 0.040 0.000 0.915 269 D CB 0.991 41.825 40.800 0.056 0.000 1.487 269 D HN -0.198 nan 8.370 nan 0.000 0.524 270 P HA -0.196 nan 4.420 nan 0.000 0.216 270 P C 1.596 178.910 177.300 0.023 0.000 1.153 270 P CA 1.366 64.478 63.100 0.019 0.000 0.858 270 P CB 0.133 31.841 31.700 0.014 0.000 0.789 271 S N -1.028 114.687 115.700 0.025 0.000 2.420 271 S HA -0.095 4.374 4.470 -0.000 0.000 0.237 271 S C 1.935 176.558 174.600 0.038 0.000 1.023 271 S CA 1.647 59.863 58.200 0.026 0.000 0.991 271 S CB -1.671 61.544 63.200 0.025 0.000 0.792 271 S HN 0.348 nan 8.310 nan 0.000 0.488 272 G N 0.389 109.222 108.800 0.054 0.000 2.212 272 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.266 272 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.266 272 G C 1.222 176.192 174.900 0.117 0.000 0.978 272 G CA 1.160 46.312 45.100 0.086 0.000 0.632 272 G HN 1.387 nan 8.290 nan 0.000 0.537 273 S N 0.369 116.118 115.700 0.081 0.000 2.374 273 S HA -0.201 4.268 4.470 -0.000 0.000 0.227 273 S C 1.740 176.392 174.600 0.087 0.000 1.037 273 S CA 1.805 60.048 58.200 0.071 0.000 1.024 273 S CB -0.694 62.532 63.200 0.044 0.000 0.861 273 S HN 0.750 nan 8.310 nan 0.000 0.456 274 N N 0.548 119.305 118.700 0.094 0.000 2.025 274 N HA -0.170 4.570 4.740 -0.000 0.000 0.194 274 N C 1.752 177.336 175.510 0.125 0.000 1.044 274 N CA 1.677 54.784 53.050 0.094 0.000 0.851 274 N CB -0.385 38.157 38.487 0.092 0.000 1.036 274 N HN 0.515 nan 8.380 nan 0.000 0.422 275 Y N 2.407 122.738 120.300 0.053 0.000 2.053 275 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 275 Y C 2.313 178.262 175.900 0.080 0.000 1.159 275 Y CA 1.393 59.533 58.100 0.067 0.000 1.125 275 Y CB -0.674 37.828 38.460 0.071 0.000 0.969 275 Y HN -0.191 nan 8.280 nan 0.000 0.492 276 V N -0.034 120.012 119.914 0.221 0.000 2.277 276 V HA -0.461 3.659 4.120 -0.000 0.000 0.253 276 V C 2.330 178.447 176.094 0.039 0.000 1.067 276 V CA 2.591 64.961 62.300 0.116 0.000 1.047 276 V CB -1.381 30.530 31.823 0.146 0.000 0.649 276 V HN 0.563 nan 8.190 nan 0.000 0.447 277 T N -0.259 114.318 114.554 0.038 0.000 2.701 277 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 277 T C 2.055 176.777 174.700 0.036 0.000 1.040 277 T CA 1.655 63.781 62.100 0.042 0.000 1.147 277 T CB -0.467 68.419 68.868 0.029 0.000 0.865 277 T HN 0.609 nan 8.240 nan 0.000 0.426 278 A N 1.198 124.003 122.820 -0.026 0.000 1.892 278 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 278 A C 2.266 179.779 177.584 -0.117 0.000 1.188 278 A CA 2.179 54.182 52.037 -0.057 0.000 0.631 278 A CB -0.736 18.222 19.000 -0.071 0.000 0.822 278 A HN 0.458 nan 8.150 nan 0.000 0.447 279 M N -1.417 117.999 119.600 -0.306 0.000 2.229 279 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 279 M C 1.868 178.130 176.300 -0.062 0.000 1.063 279 M CA 2.257 57.383 55.300 -0.291 0.000 1.114 279 M CB -0.541 31.734 32.600 -0.541 0.000 1.387 279 M HN 0.665 nan 8.290 nan 0.000 0.420 280 H N -0.368 118.693 119.070 -0.015 0.000 2.321 280 H HA -0.145 4.410 4.556 -0.000 0.000 0.300 280 H C 2.205 177.641 175.328 0.180 0.000 1.087 280 H CA 2.432 58.593 56.048 0.189 0.000 1.319 280 H CB -0.070 29.818 29.762 0.210 0.000 1.379 280 H HN 0.417 nan 8.280 nan 0.000 0.501 281 R N 0.333 120.970 120.500 0.229 0.000 2.075 281 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 281 R C 2.033 178.347 176.300 0.024 0.000 1.126 281 R CA 1.794 57.982 56.100 0.147 0.000 0.963 281 R CB -0.133 30.241 30.300 0.124 0.000 0.858 281 R HN 0.298 nan 8.270 nan 0.000 0.435 282 E N 0.059 120.244 120.200 -0.025 0.000 2.118 282 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 282 E C 1.795 178.324 176.600 -0.119 0.000 0.992 282 E CA 1.575 57.944 56.400 -0.052 0.000 0.804 282 E CB 0.102 29.777 29.700 -0.043 0.000 0.741 282 E HN 0.242 nan 8.360 nan 0.000 0.458 283 V N -0.847 118.907 119.914 -0.267 0.000 2.599 283 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 283 V C 0.862 176.554 176.094 -0.670 0.000 1.046 283 V CA 1.167 63.157 62.300 -0.516 0.000 1.065 283 V CB -0.205 31.143 31.823 -0.792 0.000 0.703 283 V HN 0.203 nan 8.190 nan 0.000 0.464 284 F N 0.329 120.237 119.950 -0.070 0.000 2.698 284 F HA 0.666 5.192 4.527 -0.000 0.000 0.304 284 F C 1.351 177.154 175.800 0.006 0.000 1.108 284 F CA -0.102 57.868 58.000 -0.049 0.000 1.263 284 F CB -0.334 38.575 39.000 -0.150 0.000 1.013 284 F HN 0.186 nan 8.300 nan 0.000 0.532 285 G N 0.000 108.859 108.800 0.098 0.000 5.446 285 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 285 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 285 G CA 0.000 45.159 45.100 0.099 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925