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_A 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 AFMEKVLGXX 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 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N -0.076 120.406 120.500 -0.031 0.000 2.015 2 R HA 0.228 4.567 4.340 -0.000 0.000 0.212 2 R C 0.211 176.503 176.300 -0.013 0.000 1.304 2 R CA 1.382 57.464 56.100 -0.030 0.000 1.040 2 R CB -1.183 29.082 30.300 -0.059 0.000 0.915 2 R HN 0.723 nan 8.270 nan 0.000 0.465 3 T N 3.068 117.573 114.554 -0.083 0.000 2.792 3 T HA 0.092 4.442 4.350 -0.000 0.000 0.286 3 T C 0.050 174.856 174.700 0.177 0.000 0.970 3 T CA 0.119 62.235 62.100 0.028 0.000 1.187 3 T CB 0.535 69.391 68.868 -0.019 0.000 0.915 3 T HN -0.135 nan 8.240 nan 0.000 0.529 4 V N 6.062 126.074 119.914 0.163 0.000 2.368 4 V HA 0.204 4.324 4.120 -0.000 0.000 0.266 4 V C 0.416 176.621 176.094 0.185 0.000 1.045 4 V CA -0.545 61.876 62.300 0.201 0.000 0.899 4 V CB 0.792 32.723 31.823 0.180 0.000 1.006 4 V HN 0.645 nan 8.190 nan 0.000 0.470 5 V N 6.678 126.708 119.914 0.193 0.000 2.532 5 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 5 V C -0.161 175.972 176.094 0.065 0.000 1.041 5 V CA -0.601 61.753 62.300 0.090 0.000 0.926 5 V CB 1.850 33.682 31.823 0.015 0.000 0.992 5 V HN 0.707 nan 8.190 nan 0.000 0.457 6 L N 5.982 127.179 121.223 -0.043 0.000 2.372 6 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 6 L C -1.140 175.632 176.870 -0.163 0.000 0.988 6 L CA -0.172 54.602 54.840 -0.110 0.000 0.833 6 L CB 1.140 43.039 42.059 -0.266 0.000 1.236 6 L HN 0.578 nan 8.230 nan 0.000 0.410 7 I N 3.472 123.966 120.570 -0.126 0.000 2.465 7 I HA 0.445 4.614 4.170 -0.000 0.000 0.291 7 I C -0.001 176.045 176.117 -0.118 0.000 1.014 7 I CA -0.493 60.720 61.300 -0.144 0.000 1.093 7 I CB 2.380 40.277 38.000 -0.172 0.000 1.267 7 I HN 0.530 nan 8.210 nan 0.000 0.431 8 T N 0.926 115.416 114.554 -0.108 0.000 2.859 8 T HA 0.658 5.008 4.350 -0.000 0.000 0.281 8 T C 0.569 175.235 174.700 -0.057 0.000 1.005 8 T CA -0.211 61.848 62.100 -0.068 0.000 1.025 8 T CB 1.618 70.457 68.868 -0.049 0.000 0.977 8 T HN 1.192 nan 8.240 nan 0.000 0.458 9 G N 0.962 109.740 108.800 -0.036 0.000 2.303 9 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.260 9 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.260 9 G C 0.304 175.174 174.900 -0.051 0.000 1.106 9 G CA -0.278 44.809 45.100 -0.023 0.000 0.900 9 G HN 1.099 nan 8.290 nan 0.000 0.495 10 C N 0.881 120.139 119.300 -0.071 0.000 2.589 10 C HA 0.498 4.957 4.460 -0.000 0.000 0.307 10 C C 2.364 177.291 174.990 -0.105 0.000 1.328 10 C CA 0.401 59.353 59.018 -0.109 0.000 1.742 10 C CB -0.871 26.777 27.740 -0.153 0.000 2.037 10 C HN 1.010 nan 8.230 nan 0.000 0.592 11 S N 0.830 116.495 115.700 -0.058 0.000 2.562 11 S HA 0.124 4.594 4.470 -0.000 0.000 0.221 11 S C 0.673 175.246 174.600 -0.046 0.000 0.975 11 S CA 0.845 59.017 58.200 -0.045 0.000 0.918 11 S CB -0.077 63.117 63.200 -0.010 0.000 0.772 11 S HN 0.843 nan 8.310 nan 0.000 0.531 12 S N -1.822 113.852 115.700 -0.044 0.000 2.655 12 S HA 0.586 5.056 4.470 -0.000 0.000 0.273 12 S C 0.712 175.328 174.600 0.026 0.000 1.177 12 S CA -0.287 57.901 58.200 -0.021 0.000 0.918 12 S CB 0.083 63.295 63.200 0.020 0.000 1.217 12 S HN 1.643 nan 8.310 nan 0.000 0.492 13 G N 1.271 110.136 108.800 0.110 0.000 2.602 13 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.317 13 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.317 13 G C 0.721 175.730 174.900 0.182 0.000 1.327 13 G CA 0.989 46.187 45.100 0.164 0.000 0.971 13 G HN 1.498 nan 8.290 nan 0.000 0.540 14 I N 1.837 122.454 120.570 0.079 0.000 2.264 14 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 14 I C 3.095 179.162 176.117 -0.083 0.000 1.111 14 I CA 2.356 63.660 61.300 0.006 0.000 1.382 14 I CB -1.050 36.933 38.000 -0.028 0.000 1.060 14 I HN 0.654 nan 8.210 nan 0.000 0.418 15 G N 0.716 109.465 108.800 -0.085 0.000 2.459 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 15 G C 1.758 176.558 174.900 -0.166 0.000 1.183 15 G CA 1.017 46.031 45.100 -0.144 0.000 0.776 15 G HN 0.394 nan 8.290 nan 0.000 0.552 16 L N -0.378 120.754 121.223 -0.152 0.000 1.956 16 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 16 L C 2.896 179.589 176.870 -0.296 0.000 1.073 16 L CA 2.153 56.837 54.840 -0.260 0.000 0.762 16 L CB -0.443 41.410 42.059 -0.343 0.000 0.889 16 L HN 0.306 nan 8.230 nan 0.000 0.433 17 H N -0.860 118.135 119.070 -0.124 0.000 2.352 17 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 17 H C 2.149 177.377 175.328 -0.167 0.000 1.097 17 H CA 1.864 57.840 56.048 -0.120 0.000 1.311 17 H CB -0.233 29.481 29.762 -0.079 0.000 1.377 17 H HN 0.334 nan 8.280 nan 0.000 0.504 18 L N 1.298 122.443 121.223 -0.130 0.000 2.046 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 18 L C 2.605 179.330 176.870 -0.243 0.000 1.077 18 L CA 1.791 56.480 54.840 -0.252 0.000 0.747 18 L CB -1.037 40.736 42.059 -0.477 0.000 0.896 18 L HN 0.164 nan 8.230 nan 0.000 0.432 19 A N -0.649 122.028 122.820 -0.239 0.000 1.892 19 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 19 A C 2.243 179.695 177.584 -0.220 0.000 1.188 19 A CA 2.826 54.721 52.037 -0.237 0.000 0.631 19 A CB -1.324 17.527 19.000 -0.248 0.000 0.822 19 A HN 0.557 nan 8.150 nan 0.000 0.447 20 V N -2.200 117.593 119.914 -0.203 0.000 3.235 20 V HA 0.032 4.152 4.120 -0.000 0.000 0.259 20 V C 2.243 178.270 176.094 -0.111 0.000 1.133 20 V CA 1.766 63.970 62.300 -0.161 0.000 1.128 20 V CB -0.801 30.925 31.823 -0.161 0.000 0.757 20 V HN 0.507 nan 8.190 nan 0.000 0.469 21 R N 1.296 121.730 120.500 -0.110 0.000 2.061 21 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 21 R C 2.088 178.319 176.300 -0.116 0.000 1.140 21 R CA 2.294 58.344 56.100 -0.083 0.000 0.940 21 R CB -1.076 29.180 30.300 -0.073 0.000 0.839 21 R HN 0.514 nan 8.270 nan 0.000 0.429 22 L N 0.384 121.476 121.223 -0.219 0.000 1.990 22 L HA -0.205 4.134 4.340 -0.000 0.000 0.213 22 L C 2.673 179.471 176.870 -0.119 0.000 1.072 22 L CA 1.735 56.365 54.840 -0.350 0.000 0.755 22 L CB -0.937 40.791 42.059 -0.552 0.000 0.889 22 L HN 0.449 nan 8.230 nan 0.000 0.432 23 A N 0.107 122.868 122.820 -0.098 0.000 1.940 23 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 23 A C 2.236 179.828 177.584 0.014 0.000 1.176 23 A CA 2.010 54.031 52.037 -0.027 0.000 0.631 23 A CB -0.687 18.264 19.000 -0.083 0.000 0.814 23 A HN 0.552 nan 8.150 nan 0.000 0.446 24 S N -0.393 115.305 115.700 -0.003 0.000 2.743 24 S HA 0.094 4.564 4.470 -0.000 0.000 0.230 24 S C 0.124 174.750 174.600 0.043 0.000 0.950 24 S CA -0.196 58.014 58.200 0.017 0.000 0.976 24 S CB -0.483 62.718 63.200 0.001 0.000 0.779 24 S HN 0.501 nan 8.310 nan 0.000 0.487 25 D N 2.343 122.794 120.400 0.086 0.000 2.390 25 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 25 D C -1.542 174.812 176.300 0.091 0.000 1.144 25 D CA -1.736 52.337 54.000 0.122 0.000 0.880 25 D CB 1.578 42.541 40.800 0.272 0.000 1.182 25 D HN 0.044 nan 8.370 nan 0.000 0.451 26 P HA -0.210 nan 4.420 nan 0.000 0.214 26 P C 1.608 178.928 177.300 0.032 0.000 1.163 26 P CA 1.685 64.809 63.100 0.041 0.000 0.889 26 P CB -0.017 31.703 31.700 0.034 0.000 0.790 27 S N -0.595 115.125 115.700 0.034 0.000 2.389 27 S HA -0.336 4.134 4.470 -0.000 0.000 0.231 27 S C 1.535 176.123 174.600 -0.020 0.000 1.052 27 S CA 1.739 59.935 58.200 -0.006 0.000 1.053 27 S CB -1.509 61.673 63.200 -0.029 0.000 0.886 27 S HN 0.317 nan 8.310 nan 0.000 0.456 28 Q N -0.125 119.686 119.800 0.017 0.000 2.503 28 Q HA -0.201 4.139 4.340 -0.000 0.000 0.267 28 Q C 0.906 176.878 176.000 -0.047 0.000 1.030 28 Q CA 0.686 56.501 55.803 0.019 0.000 1.041 28 Q CB -1.994 26.751 28.738 0.010 0.000 1.406 28 Q HN 0.925 nan 8.270 nan 0.000 0.524 29 S N -1.326 114.267 115.700 -0.177 0.000 2.501 29 S HA 0.155 4.625 4.470 -0.000 0.000 0.220 29 S C 0.258 174.603 174.600 -0.425 0.000 0.997 29 S CA 0.047 58.029 58.200 -0.364 0.000 0.919 29 S CB 0.161 63.008 63.200 -0.589 0.000 0.778 29 S HN 0.320 nan 8.310 nan 0.000 0.523 30 F N 2.136 122.086 119.950 -0.001 0.000 2.425 30 F HA 0.683 5.210 4.527 -0.000 0.000 0.331 30 F C 0.131 175.928 175.800 -0.006 0.000 1.085 30 F CA -1.277 56.723 58.000 0.000 0.000 1.028 30 F CB 1.197 40.190 39.000 -0.011 0.000 1.177 30 F HN -0.113 nan 8.300 nan 0.000 0.487 31 K N 1.426 121.950 120.400 0.207 0.000 2.221 31 K HA 0.724 5.044 4.320 -0.000 0.000 0.258 31 K C -1.920 174.737 176.600 0.095 0.000 0.944 31 K CA -0.455 55.889 56.287 0.095 0.000 0.823 31 K CB 1.654 34.209 32.500 0.091 0.000 1.113 31 K HN 0.463 nan 8.250 nan 0.000 0.431 32 V N 5.579 125.470 119.914 -0.039 0.000 2.407 32 V HA 0.338 4.457 4.120 -0.000 0.000 0.291 32 V C -1.338 174.672 176.094 -0.141 0.000 1.018 32 V CA -0.694 61.577 62.300 -0.048 0.000 0.842 32 V CB 0.934 32.693 31.823 -0.106 0.000 0.996 32 V HN 0.700 nan 8.190 nan 0.000 0.426 33 Y N 3.412 123.683 120.300 -0.048 0.000 2.504 33 Y HA 0.614 5.164 4.550 -0.001 0.000 0.339 33 Y C 0.744 176.590 175.900 -0.091 0.000 0.974 33 Y CA -0.419 57.655 58.100 -0.043 0.000 1.232 33 Y CB 1.315 39.767 38.460 -0.012 0.000 1.108 33 Y HN 0.692 nan 8.280 nan 0.000 0.509 34 A N 3.079 125.873 122.820 -0.044 0.000 2.302 34 A HA 0.492 4.812 4.320 -0.000 0.000 0.295 34 A C 0.412 177.967 177.584 -0.048 0.000 1.235 34 A CA -0.461 51.514 52.037 -0.102 0.000 0.876 34 A CB -0.276 18.596 19.000 -0.213 0.000 1.133 34 A HN 0.665 nan 8.150 nan 0.000 0.533 35 T N 0.568 115.102 114.554 -0.032 0.000 2.934 35 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 35 T C -0.388 174.302 174.700 -0.017 0.000 1.005 35 T CA -0.590 61.512 62.100 0.003 0.000 1.041 35 T CB 0.921 69.794 68.868 0.010 0.000 1.042 35 T HN 0.351 nan 8.240 nan 0.000 0.505 36 L N 1.650 122.877 121.223 0.006 0.000 2.408 36 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 36 L C 1.612 178.496 176.870 0.022 0.000 0.986 36 L CA -0.919 53.924 54.840 0.006 0.000 0.820 36 L CB 2.192 44.258 42.059 0.011 0.000 1.303 36 L HN 0.721 nan 8.230 nan 0.000 0.411 37 R N 0.947 121.460 120.500 0.021 0.000 2.139 37 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 37 R C -0.302 176.016 176.300 0.031 0.000 1.145 37 R CA 1.584 57.701 56.100 0.028 0.000 0.976 37 R CB 0.198 30.516 30.300 0.029 0.000 0.866 37 R HN 0.720 nan 8.270 nan 0.000 0.449 38 D N -0.783 119.635 120.400 0.031 0.000 2.478 38 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 38 D C 0.827 177.151 176.300 0.041 0.000 1.364 38 D CA -0.294 53.727 54.000 0.034 0.000 0.987 38 D CB 0.850 41.668 40.800 0.030 0.000 1.328 38 D HN -0.020 nan 8.370 nan 0.000 0.584 39 L N 2.895 124.148 121.223 0.050 0.000 2.089 39 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 39 L C 1.980 178.893 176.870 0.072 0.000 1.079 39 L CA 1.214 56.096 54.840 0.069 0.000 0.758 39 L CB -0.090 42.014 42.059 0.075 0.000 0.891 39 L HN 0.429 nan 8.230 nan 0.000 0.433 40 K N -0.727 119.705 120.400 0.054 0.000 2.442 40 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 40 K C 1.277 177.908 176.600 0.051 0.000 1.044 40 K CA 1.575 57.891 56.287 0.049 0.000 0.941 40 K CB -0.265 32.256 32.500 0.035 0.000 0.759 40 K HN 0.471 nan 8.250 nan 0.000 0.472 41 T N -1.666 112.917 114.554 0.049 0.000 3.243 41 T HA 0.046 4.396 4.350 -0.000 0.000 0.264 41 T C 1.134 175.863 174.700 0.048 0.000 1.000 41 T CA -0.531 61.594 62.100 0.042 0.000 0.901 41 T CB 0.201 69.086 68.868 0.028 0.000 1.083 41 T HN 0.273 nan 8.240 nan 0.000 0.559 42 Q N 0.453 120.304 119.800 0.085 0.000 2.403 42 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 42 Q C 2.042 178.156 176.000 0.189 0.000 0.932 42 Q CA 0.484 56.354 55.803 0.111 0.000 0.945 42 Q CB -0.539 28.321 28.738 0.203 0.000 1.045 42 Q HN 0.462 nan 8.270 nan 0.000 0.511 43 G N 2.262 111.158 108.800 0.160 0.000 2.469 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 43 G C 1.575 176.549 174.900 0.123 0.000 1.150 43 G CA 0.708 45.906 45.100 0.164 0.000 0.763 43 G HN 0.316 nan 8.290 nan 0.000 0.561 44 R N -0.345 120.187 120.500 0.052 0.000 2.092 44 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 44 R C 2.424 178.700 176.300 -0.041 0.000 1.119 44 R CA 0.730 56.835 56.100 0.008 0.000 0.970 44 R CB -0.672 29.621 30.300 -0.011 0.000 0.864 44 R HN 0.312 nan 8.270 nan 0.000 0.440 45 L N 0.563 121.730 121.223 -0.093 0.000 1.990 45 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 45 L C 1.738 178.471 176.870 -0.228 0.000 1.072 45 L CA 2.046 56.742 54.840 -0.240 0.000 0.755 45 L CB -1.049 40.796 42.059 -0.356 0.000 0.889 45 L HN 0.225 nan 8.230 nan 0.000 0.432 46 W N 0.892 122.160 121.300 -0.053 0.000 2.335 46 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 46 W C 2.608 179.103 176.519 -0.041 0.000 1.213 46 W CA 1.469 58.787 57.345 -0.044 0.000 1.274 46 W CB -0.418 29.022 29.460 -0.034 0.000 1.148 46 W HN 0.282 nan 8.180 nan 0.000 0.498 47 E N 0.159 120.459 120.200 0.166 0.000 2.070 47 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 47 E C 2.299 178.923 176.600 0.040 0.000 1.004 47 E CA 1.524 57.976 56.400 0.087 0.000 0.805 47 E CB -0.762 28.970 29.700 0.054 0.000 0.744 47 E HN 0.296 nan 8.360 nan 0.000 0.451 48 A N 1.518 124.331 122.820 -0.012 0.000 1.930 48 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 48 A C 2.432 179.987 177.584 -0.048 0.000 1.175 48 A CA 1.522 53.529 52.037 -0.049 0.000 0.627 48 A CB -0.629 18.288 19.000 -0.138 0.000 0.815 48 A HN 0.294 nan 8.150 nan 0.000 0.443 49 A N -0.016 122.768 122.820 -0.060 0.000 1.908 49 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 49 A C 2.263 179.861 177.584 0.023 0.000 1.181 49 A CA 1.570 53.575 52.037 -0.054 0.000 0.627 49 A CB -0.485 18.464 19.000 -0.085 0.000 0.818 49 A HN 0.549 nan 8.150 nan 0.000 0.445 50 R N -0.692 119.850 120.500 0.070 0.000 2.073 50 R HA -0.100 4.239 4.340 -0.000 0.000 0.234 50 R C 2.482 178.805 176.300 0.039 0.000 1.134 50 R CA 1.230 57.371 56.100 0.069 0.000 0.952 50 R CB -0.565 29.784 30.300 0.082 0.000 0.850 50 R HN 0.509 nan 8.270 nan 0.000 0.433 51 A N 0.805 123.642 122.820 0.028 0.000 2.032 51 A HA -0.141 4.178 4.320 -0.000 0.000 0.221 51 A C 1.635 179.230 177.584 0.018 0.000 1.165 51 A CA 1.424 53.474 52.037 0.021 0.000 0.645 51 A CB -0.138 18.873 19.000 0.018 0.000 0.807 51 A HN 0.150 nan 8.150 nan 0.000 0.453 52 L N -1.950 119.280 121.223 0.012 0.000 2.808 52 L HA 0.520 4.860 4.340 -0.000 0.000 0.246 52 L C 1.001 177.880 176.870 0.015 0.000 1.153 52 L CA 0.666 55.513 54.840 0.011 0.000 0.956 52 L CB -0.432 41.630 42.059 0.005 0.000 1.270 52 L HN 0.491 nan 8.230 nan 0.000 0.528 53 A N -0.667 122.166 122.820 0.021 0.000 2.183 53 A HA -0.226 4.094 4.320 -0.000 0.000 0.278 53 A C 0.444 178.045 177.584 0.028 0.000 1.404 53 A CA 0.344 52.398 52.037 0.029 0.000 0.737 53 A CB -2.449 16.566 19.000 0.024 0.000 1.172 53 A HN 0.367 nan 8.150 nan 0.000 0.338 54 C N 3.633 122.952 119.300 0.031 0.000 2.566 54 C HA 0.505 4.964 4.460 -0.000 0.000 0.393 54 C C -0.872 174.145 174.990 0.045 0.000 1.309 54 C CA -0.723 58.312 59.018 0.028 0.000 1.801 54 C CB -0.265 27.480 27.740 0.009 0.000 2.493 54 C HN 0.758 nan 8.230 nan 0.000 0.575 55 P HA 0.127 nan 4.420 nan 0.000 0.269 55 P C -2.471 174.856 177.300 0.046 0.000 1.211 55 P CA -0.764 62.358 63.100 0.036 0.000 0.781 55 P CB -0.446 31.271 31.700 0.028 0.000 0.877 56 P HA 0.090 nan 4.420 nan 0.000 0.268 56 P C 0.934 178.257 177.300 0.038 0.000 1.204 56 P CA 0.986 64.112 63.100 0.044 0.000 0.768 56 P CB 0.062 31.777 31.700 0.024 0.000 0.842 57 G N 2.223 111.050 108.800 0.046 0.000 2.162 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 57 G C 0.945 175.846 174.900 0.002 0.000 0.976 57 G CA 0.606 45.720 45.100 0.023 0.000 0.655 57 G HN 0.634 nan 8.290 nan 0.000 0.533 58 S N -1.539 114.169 115.700 0.012 0.000 2.524 58 S HA 0.603 5.072 4.470 -0.000 0.000 0.216 58 S C 0.459 175.026 174.600 -0.055 0.000 0.987 58 S CA 0.898 59.095 58.200 -0.004 0.000 0.909 58 S CB 0.648 63.858 63.200 0.018 0.000 0.781 58 S HN 1.428 nan 8.310 nan 0.000 0.521 59 L N 0.932 122.123 121.223 -0.054 0.000 2.464 59 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 59 L C -1.436 175.386 176.870 -0.080 0.000 0.965 59 L CA -0.337 54.411 54.840 -0.153 0.000 0.833 59 L CB 2.307 44.219 42.059 -0.244 0.000 1.296 59 L HN 0.201 nan 8.230 nan 0.000 0.405 60 E N 2.383 122.460 120.200 -0.205 0.000 2.263 60 E HA 0.591 4.941 4.350 -0.000 0.000 0.268 60 E C -1.229 175.333 176.600 -0.063 0.000 0.884 60 E CA -0.550 55.799 56.400 -0.084 0.000 0.766 60 E CB 1.604 31.103 29.700 -0.335 0.000 1.196 60 E HN 0.731 nan 8.360 nan 0.000 0.416 61 T N 1.365 115.978 114.554 0.099 0.000 2.944 61 T HA 0.775 5.124 4.350 -0.000 0.000 0.284 61 T C -0.104 174.680 174.700 0.140 0.000 1.010 61 T CA -0.624 61.513 62.100 0.061 0.000 1.025 61 T CB 0.897 69.822 68.868 0.095 0.000 1.079 61 T HN 0.377 nan 8.240 nan 0.000 0.516 62 L N 0.097 121.390 121.223 0.117 0.000 2.568 62 L HA 0.506 4.846 4.340 -0.000 0.000 0.257 62 L C -0.921 176.000 176.870 0.086 0.000 1.024 62 L CA -1.213 53.701 54.840 0.124 0.000 0.854 62 L CB 2.505 44.657 42.059 0.154 0.000 1.460 62 L HN 0.794 nan 8.230 nan 0.000 0.409 63 Q N 1.762 121.610 119.800 0.080 0.000 2.274 63 Q HA 0.713 5.053 4.340 -0.000 0.000 0.256 63 Q C -1.618 174.418 176.000 0.061 0.000 0.927 63 Q CA -0.064 55.776 55.803 0.062 0.000 0.939 63 Q CB 1.446 30.218 28.738 0.058 0.000 1.201 63 Q HN 0.572 nan 8.270 nan 0.000 0.426 64 L N 4.108 125.362 121.223 0.052 0.000 2.555 64 L HA 0.398 4.738 4.340 -0.000 0.000 0.264 64 L C -1.860 175.037 176.870 0.044 0.000 0.972 64 L CA -0.549 54.324 54.840 0.055 0.000 0.876 64 L CB 1.696 43.789 42.059 0.058 0.000 1.216 64 L HN 0.769 nan 8.230 nan 0.000 0.415 65 D N 3.381 123.808 120.400 0.045 0.000 2.373 65 D HA 0.138 4.777 4.640 -0.000 0.000 0.227 65 D C 1.138 177.463 176.300 0.043 0.000 1.091 65 D CA -0.464 53.560 54.000 0.040 0.000 0.840 65 D CB 1.940 42.761 40.800 0.036 0.000 1.060 65 D HN 0.345 nan 8.370 nan 0.000 0.502 66 V N 2.921 122.860 119.914 0.043 0.000 3.140 66 V HA -0.129 3.991 4.120 -0.000 0.000 0.269 66 V C 1.682 177.802 176.094 0.043 0.000 1.149 66 V CA 1.204 63.531 62.300 0.046 0.000 1.162 66 V CB -0.721 31.128 31.823 0.044 0.000 0.756 66 V HN 0.432 nan 8.190 nan 0.000 0.523 67 R N 0.482 121.005 120.500 0.039 0.000 2.299 67 R HA 0.151 4.490 4.340 -0.000 0.000 0.197 67 R C 0.225 176.543 176.300 0.030 0.000 0.971 67 R CA 0.744 56.865 56.100 0.034 0.000 1.030 67 R CB 0.018 30.337 30.300 0.032 0.000 0.932 67 R HN 0.620 nan 8.270 nan 0.000 0.477 68 D N -1.087 119.332 120.400 0.033 0.000 2.505 68 D HA 0.147 4.786 4.640 -0.000 0.000 0.250 68 D C 0.154 176.472 176.300 0.029 0.000 1.164 68 D CA -0.312 53.705 54.000 0.028 0.000 0.870 68 D CB 1.587 42.403 40.800 0.027 0.000 1.160 68 D HN -0.221 nan 8.370 nan 0.000 0.549 69 S N 2.731 118.444 115.700 0.023 0.000 2.440 69 S HA -0.168 4.302 4.470 -0.000 0.000 0.238 69 S C 1.484 176.092 174.600 0.013 0.000 1.010 69 S CA 1.028 59.239 58.200 0.018 0.000 0.972 69 S CB 0.046 63.252 63.200 0.009 0.000 0.774 69 S HN 0.511 nan 8.310 nan 0.000 0.501 70 K N 1.195 121.603 120.400 0.013 0.000 2.155 70 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 70 K C 2.396 179.006 176.600 0.017 0.000 1.052 70 K CA 0.853 57.145 56.287 0.009 0.000 0.948 70 K CB -0.300 32.205 32.500 0.009 0.000 0.728 70 K HN 0.152 nan 8.250 nan 0.000 0.448 71 S N 0.450 116.167 115.700 0.028 0.000 2.368 71 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 71 S C 1.945 176.577 174.600 0.054 0.000 1.030 71 S CA 1.097 59.320 58.200 0.040 0.000 0.999 71 S CB -0.190 63.035 63.200 0.043 0.000 0.844 71 S HN 0.085 nan 8.310 nan 0.000 0.459 72 V N 2.148 122.097 119.914 0.058 0.000 2.261 72 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 72 V C 2.799 178.916 176.094 0.038 0.000 1.047 72 V CA 1.780 64.135 62.300 0.092 0.000 1.015 72 V CB -1.491 30.395 31.823 0.104 0.000 0.642 72 V HN 0.582 nan 8.190 nan 0.000 0.446 73 A N 0.343 123.154 122.820 -0.016 0.000 1.873 73 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 73 A C 2.487 180.047 177.584 -0.040 0.000 1.193 73 A CA 2.718 54.715 52.037 -0.065 0.000 0.629 73 A CB -1.145 17.824 19.000 -0.052 0.000 0.826 73 A HN 0.625 nan 8.150 nan 0.000 0.447 74 A N -0.197 122.622 122.820 -0.003 0.000 1.884 74 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 74 A C 2.585 180.189 177.584 0.032 0.000 1.197 74 A CA 3.043 55.088 52.037 0.014 0.000 0.637 74 A CB -1.364 17.653 19.000 0.028 0.000 0.827 74 A HN 1.319 nan 8.150 nan 0.000 0.450 75 A N -0.662 122.199 122.820 0.068 0.000 1.859 75 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 75 A C 2.277 179.917 177.584 0.094 0.000 1.198 75 A CA 2.170 54.270 52.037 0.105 0.000 0.629 75 A CB -0.716 18.382 19.000 0.162 0.000 0.830 75 A HN 0.562 nan 8.150 nan 0.000 0.446 76 R N -0.169 120.392 120.500 0.102 0.000 2.119 76 R HA -0.233 4.106 4.340 -0.000 0.000 0.246 76 R C 1.796 178.050 176.300 -0.076 0.000 1.146 76 R CA 2.173 58.238 56.100 -0.058 0.000 0.962 76 R CB -0.308 29.686 30.300 -0.510 0.000 0.863 76 R HN 0.686 nan 8.270 nan 0.000 0.442 77 E N -0.672 119.493 120.200 -0.058 0.000 2.482 77 E HA -0.047 4.302 4.350 -0.000 0.000 0.196 77 E C 1.260 177.852 176.600 -0.013 0.000 1.047 77 E CA 0.403 56.779 56.400 -0.041 0.000 0.869 77 E CB 0.234 29.915 29.700 -0.032 0.000 0.836 77 E HN 0.196 nan 8.360 nan 0.000 0.520 78 R N 0.305 120.804 120.500 -0.001 0.000 2.388 78 R HA 0.132 4.472 4.340 -0.000 0.000 0.247 78 R C -0.227 176.071 176.300 -0.003 0.000 0.931 78 R CA 0.050 56.173 56.100 0.038 0.000 1.082 78 R CB 0.767 31.121 30.300 0.090 0.000 1.135 78 R HN -0.008 nan 8.270 nan 0.000 0.525 79 V N 3.073 122.902 119.914 -0.142 0.000 2.153 79 V HA -0.050 4.070 4.120 -0.000 0.000 0.250 79 V C 1.864 177.915 176.094 -0.071 0.000 1.334 79 V CA 0.351 62.435 62.300 -0.361 0.000 1.249 79 V CB 0.061 31.670 31.823 -0.357 0.000 1.371 79 V HN 0.425 nan 8.190 nan 0.000 0.498 80 T N 1.698 116.307 114.554 0.091 0.000 2.653 80 T HA -0.315 4.034 4.350 -0.000 0.000 0.267 80 T C 1.401 176.151 174.700 0.082 0.000 1.037 80 T CA 2.026 64.192 62.100 0.110 0.000 1.159 80 T CB -0.286 68.673 68.868 0.151 0.000 0.859 80 T HN 0.556 nan 8.240 nan 0.000 0.449 81 E N 1.885 122.149 120.200 0.106 0.000 2.401 81 E HA 0.221 4.570 4.350 -0.000 0.000 0.199 81 E C 1.740 178.367 176.600 0.045 0.000 1.023 81 E CA 0.666 57.115 56.400 0.081 0.000 0.859 81 E CB -1.340 28.422 29.700 0.104 0.000 0.780 81 E HN 0.879 nan 8.360 nan 0.000 0.523 82 G N 1.310 110.123 108.800 0.021 0.000 2.273 82 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.280 82 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.280 82 G C -0.058 174.851 174.900 0.015 0.000 1.047 82 G CA 0.621 45.724 45.100 0.006 0.000 0.869 82 G HN 0.513 nan 8.290 nan 0.000 0.502 83 R N -2.917 117.598 120.500 0.024 0.000 2.739 83 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 83 R C -1.607 174.732 176.300 0.065 0.000 1.044 83 R CA -1.014 55.113 56.100 0.046 0.000 0.885 83 R CB 1.032 31.359 30.300 0.045 0.000 1.260 83 R HN 0.478 nan 8.270 nan 0.000 0.477 84 V N 2.480 122.449 119.914 0.092 0.000 2.444 84 V HA 0.267 4.386 4.120 -0.000 0.000 0.294 84 V C -0.298 175.846 176.094 0.084 0.000 1.022 84 V CA -0.544 61.810 62.300 0.089 0.000 0.850 84 V CB 1.731 33.619 31.823 0.109 0.000 0.992 84 V HN 0.922 nan 8.190 nan 0.000 0.426 85 D N 2.595 123.047 120.400 0.088 0.000 2.201 85 D HA 0.067 4.706 4.640 -0.000 0.000 0.209 85 D C 0.325 176.679 176.300 0.090 0.000 0.961 85 D CA 1.260 55.316 54.000 0.093 0.000 0.861 85 D CB 0.988 41.847 40.800 0.099 0.000 0.997 85 D HN 0.307 nan 8.370 nan 0.000 0.486 86 V N 1.553 121.514 119.914 0.080 0.000 2.531 86 V HA 0.295 4.414 4.120 -0.000 0.000 0.301 86 V C -0.903 175.185 176.094 -0.010 0.000 1.034 86 V CA -0.838 61.494 62.300 0.053 0.000 0.865 86 V CB 2.627 34.491 31.823 0.069 0.000 0.995 86 V HN -0.043 nan 8.190 nan 0.000 0.424 87 L N 6.832 128.039 121.223 -0.027 0.000 2.294 87 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 87 L C -0.666 176.163 176.870 -0.069 0.000 1.015 87 L CA 0.010 54.783 54.840 -0.111 0.000 0.831 87 L CB 1.635 43.603 42.059 -0.152 0.000 1.217 87 L HN 0.435 nan 8.230 nan 0.000 0.420 88 V N 4.863 124.719 119.914 -0.097 0.000 2.318 88 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 88 V C -0.218 175.836 176.094 -0.067 0.000 1.030 88 V CA -0.482 61.788 62.300 -0.051 0.000 0.844 88 V CB 0.909 32.661 31.823 -0.119 0.000 1.015 88 V HN 0.841 nan 8.190 nan 0.000 0.460 89 C N 4.920 124.208 119.300 -0.018 0.000 2.227 89 C HA 0.297 4.757 4.460 -0.000 0.000 0.333 89 C C 1.522 176.520 174.990 0.013 0.000 1.145 89 C CA -0.304 58.703 59.018 -0.020 0.000 1.643 89 C CB -0.817 26.921 27.740 -0.004 0.000 2.185 89 C HN 1.000 nan 8.230 nan 0.000 0.497 90 N N 1.831 120.524 118.700 -0.012 0.000 2.503 90 N HA 0.156 4.896 4.740 -0.000 0.000 0.210 90 N C 0.887 176.411 175.510 0.023 0.000 1.077 90 N CA 0.297 53.349 53.050 0.003 0.000 0.855 90 N CB 0.045 38.492 38.487 -0.067 0.000 1.323 90 N HN 0.695 nan 8.380 nan 0.000 0.452 91 A N -0.081 122.750 122.820 0.018 0.000 2.603 91 A HA 0.464 4.784 4.320 -0.000 0.000 0.235 91 A C 0.632 178.268 177.584 0.087 0.000 1.035 91 A CA 0.951 53.018 52.037 0.050 0.000 0.755 91 A CB -0.667 18.357 19.000 0.040 0.000 0.954 91 A HN 0.487 nan 8.150 nan 0.000 0.511 92 G N -0.020 108.864 108.800 0.141 0.000 2.547 92 G HA2 0.544 4.503 3.960 -0.000 0.000 0.291 92 G HA3 0.544 4.503 3.960 -0.000 0.000 0.291 92 G C -1.454 173.642 174.900 0.328 0.000 1.471 92 G CA -0.717 44.515 45.100 0.220 0.000 0.798 92 G HN 0.823 nan 8.290 nan 0.000 0.504 93 L N -0.277 121.183 121.223 0.395 0.000 2.415 93 L HA 0.798 5.138 4.340 -0.000 0.000 0.256 93 L C 0.599 177.653 176.870 0.307 0.000 1.010 93 L CA -0.933 54.081 54.840 0.290 0.000 0.826 93 L CB 2.503 44.654 42.059 0.154 0.000 1.405 93 L HN 0.884 nan 8.230 nan 0.000 0.410 94 G N 0.897 109.563 108.800 -0.224 0.000 2.597 94 G HA2 0.722 4.682 3.960 -0.000 0.000 0.317 94 G HA3 0.722 4.682 3.960 -0.000 0.000 0.317 94 G C -1.877 172.889 174.900 -0.223 0.000 1.230 94 G CA -0.378 44.407 45.100 -0.525 0.000 0.996 94 G HN 0.303 nan 8.290 nan 0.000 0.490 95 L N -0.233 120.895 121.223 -0.159 0.000 2.641 95 L HA 0.666 5.006 4.340 -0.000 0.000 0.261 95 L C -1.915 174.942 176.870 -0.022 0.000 0.926 95 L CA -0.808 54.004 54.840 -0.047 0.000 0.917 95 L CB 1.827 43.910 42.059 0.040 0.000 1.361 95 L HN 0.608 nan 8.230 nan 0.000 0.417 96 L N 4.702 125.914 121.223 -0.018 0.000 2.410 96 L HA 1.077 5.416 4.340 -0.000 0.000 0.270 96 L C -0.343 176.529 176.870 0.004 0.000 0.983 96 L CA 0.744 55.613 54.840 0.048 0.000 0.822 96 L CB 1.831 43.937 42.059 0.078 0.000 1.285 96 L HN 0.935 nan 8.230 nan 0.000 0.409 97 G N 3.415 112.175 108.800 -0.067 0.000 2.350 97 G HA2 0.253 4.213 3.960 -0.000 0.000 0.304 97 G HA3 0.253 4.213 3.960 -0.000 0.000 0.304 97 G C -3.400 171.407 174.900 -0.155 0.000 1.421 97 G CA -0.841 44.004 45.100 -0.425 0.000 0.934 97 G HN 0.480 nan 8.290 nan 0.000 0.632 98 P HA 0.203 nan 4.420 nan 0.000 0.265 98 P C 1.308 178.619 177.300 0.018 0.000 1.193 98 P CA -0.412 62.745 63.100 0.095 0.000 0.765 98 P CB 0.921 32.663 31.700 0.071 0.000 0.823 99 L N 4.328 125.563 121.223 0.019 0.000 1.990 99 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 99 L C 2.213 179.082 176.870 -0.002 0.000 1.072 99 L CA 1.951 56.789 54.840 -0.004 0.000 0.755 99 L CB -0.946 41.102 42.059 -0.019 0.000 0.889 99 L HN 0.483 nan 8.230 nan 0.000 0.432 100 E N -0.399 119.804 120.200 0.005 0.000 2.331 100 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 100 E C 1.716 178.320 176.600 0.007 0.000 1.008 100 E CA 1.304 57.709 56.400 0.009 0.000 0.843 100 E CB -0.442 29.270 29.700 0.020 0.000 0.761 100 E HN 0.607 nan 8.360 nan 0.000 0.507 101 A N 1.288 124.106 122.820 -0.003 0.000 2.195 101 A HA 0.216 4.536 4.320 -0.000 0.000 0.210 101 A C 1.384 178.957 177.584 -0.018 0.000 1.165 101 A CA -0.264 51.766 52.037 -0.012 0.000 0.806 101 A CB -0.043 18.930 19.000 -0.045 0.000 0.847 101 A HN 0.128 nan 8.150 nan 0.000 0.482 102 L N 0.855 122.067 121.223 -0.017 0.000 2.416 102 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 102 L C 0.946 177.815 176.870 -0.002 0.000 1.161 102 L CA -0.340 54.492 54.840 -0.012 0.000 0.845 102 L CB 0.683 42.738 42.059 -0.007 0.000 1.119 102 L HN 0.306 nan 8.230 nan 0.000 0.464 103 G N 1.359 110.159 108.800 0.000 0.000 2.390 103 G HA2 0.113 4.072 3.960 -0.000 0.000 0.270 103 G HA3 0.113 4.072 3.960 -0.000 0.000 0.270 103 G C 0.632 175.535 174.900 0.006 0.000 1.211 103 G CA -0.370 44.733 45.100 0.004 0.000 0.842 103 G HN 0.889 nan 8.290 nan 0.000 0.519 104 E N 0.980 121.184 120.200 0.006 0.000 2.114 104 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 104 E C 1.566 178.171 176.600 0.010 0.000 1.008 104 E CA 2.054 58.458 56.400 0.007 0.000 0.810 104 E CB 0.188 29.892 29.700 0.006 0.000 0.739 104 E HN 0.708 nan 8.360 nan 0.000 0.456 105 D N -0.304 120.102 120.400 0.010 0.000 2.277 105 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 105 D C 1.570 177.879 176.300 0.015 0.000 0.962 105 D CA 0.897 54.905 54.000 0.012 0.000 0.865 105 D CB -0.100 40.707 40.800 0.012 0.000 0.939 105 D HN 0.239 nan 8.370 nan 0.000 0.510 106 A N 0.752 123.580 122.820 0.013 0.000 1.854 106 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 106 A C 2.322 179.921 177.584 0.024 0.000 1.192 106 A CA 1.006 53.052 52.037 0.015 0.000 0.611 106 A CB -0.868 18.137 19.000 0.009 0.000 0.832 106 A HN 0.147 nan 8.150 nan 0.000 0.442 107 V N 0.146 120.072 119.914 0.021 0.000 2.392 107 V HA -0.268 3.851 4.120 -0.000 0.000 0.249 107 V C 3.012 179.122 176.094 0.027 0.000 1.059 107 V CA 2.025 64.340 62.300 0.025 0.000 1.051 107 V CB -1.314 30.518 31.823 0.016 0.000 0.658 107 V HN 0.610 nan 8.190 nan 0.000 0.455 108 A N -0.087 122.746 122.820 0.021 0.000 1.898 108 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 108 A C 2.478 180.079 177.584 0.029 0.000 1.181 108 A CA 2.035 54.085 52.037 0.022 0.000 0.620 108 A CB -0.662 18.348 19.000 0.017 0.000 0.819 108 A HN 0.530 nan 8.150 nan 0.000 0.442 109 S N -0.015 115.703 115.700 0.031 0.000 2.356 109 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 109 S C 1.882 176.513 174.600 0.051 0.000 1.032 109 S CA 1.441 59.663 58.200 0.037 0.000 1.005 109 S CB -0.716 62.504 63.200 0.033 0.000 0.867 109 S HN 0.336 nan 8.310 nan 0.000 0.449 110 V N 2.423 122.373 119.914 0.061 0.000 2.252 110 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 110 V C 2.253 178.395 176.094 0.079 0.000 1.056 110 V CA 1.738 64.092 62.300 0.091 0.000 1.022 110 V CB -0.803 31.083 31.823 0.105 0.000 0.641 110 V HN 0.433 nan 8.190 nan 0.000 0.445 111 L N -0.246 121.010 121.223 0.055 0.000 2.093 111 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 111 L C 2.350 179.243 176.870 0.038 0.000 1.085 111 L CA 1.893 56.757 54.840 0.041 0.000 0.755 111 L CB -0.552 41.524 42.059 0.028 0.000 0.904 111 L HN 0.424 nan 8.230 nan 0.000 0.435 112 D N -0.570 119.853 120.400 0.038 0.000 2.137 112 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 112 D C 2.110 178.435 176.300 0.043 0.000 0.970 112 D CA 0.817 54.839 54.000 0.036 0.000 0.837 112 D CB 0.283 41.102 40.800 0.032 0.000 0.981 112 D HN -0.031 nan 8.370 nan 0.000 0.475 113 V N 0.867 120.813 119.914 0.053 0.000 2.221 113 V HA -0.205 3.914 4.120 -0.000 0.000 0.242 113 V C 2.131 178.264 176.094 0.065 0.000 1.041 113 V CA 1.821 64.158 62.300 0.061 0.000 0.995 113 V CB -0.742 31.127 31.823 0.077 0.000 0.635 113 V HN 0.219 nan 8.190 nan 0.000 0.448 114 N N 0.550 119.298 118.700 0.080 0.000 2.006 114 N HA -0.137 4.602 4.740 -0.000 0.000 0.196 114 N C 1.647 177.184 175.510 0.044 0.000 1.057 114 N CA 2.000 55.094 53.050 0.074 0.000 0.853 114 N CB -1.007 37.532 38.487 0.088 0.000 1.051 114 N HN 0.372 nan 8.380 nan 0.000 0.423 115 V N 0.739 120.674 119.914 0.036 0.000 2.251 115 V HA -0.089 4.031 4.120 -0.000 0.000 0.237 115 V C 2.526 178.636 176.094 0.025 0.000 1.040 115 V CA 1.148 63.462 62.300 0.025 0.000 1.005 115 V CB -1.023 30.811 31.823 0.019 0.000 0.645 115 V HN 0.046 nan 8.190 nan 0.000 0.458 116 V N 1.613 121.542 119.914 0.026 0.000 2.380 116 V HA -0.249 3.870 4.120 -0.000 0.000 0.251 116 V C 2.716 178.828 176.094 0.030 0.000 1.063 116 V CA 2.304 64.619 62.300 0.025 0.000 1.055 116 V CB -1.826 30.011 31.823 0.023 0.000 0.657 116 V HN 0.666 nan 8.190 nan 0.000 0.455 117 G N -0.486 108.336 108.800 0.036 0.000 2.475 117 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 117 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 117 G C 1.633 176.557 174.900 0.040 0.000 1.125 117 G CA 1.655 46.779 45.100 0.040 0.000 0.755 117 G HN 0.512 nan 8.290 nan 0.000 0.565 118 T N 0.272 114.847 114.554 0.034 0.000 2.978 118 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 118 T C 2.530 177.249 174.700 0.031 0.000 1.063 118 T CA 0.698 62.815 62.100 0.029 0.000 1.140 118 T CB 0.045 68.925 68.868 0.020 0.000 0.886 118 T HN 0.073 nan 8.240 nan 0.000 0.470 119 V N 1.933 121.862 119.914 0.026 0.000 2.407 119 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 119 V C 2.583 178.696 176.094 0.032 0.000 1.055 119 V CA 1.542 63.856 62.300 0.022 0.000 1.049 119 V CB -0.539 31.293 31.823 0.015 0.000 0.662 119 V HN 0.402 nan 8.190 nan 0.000 0.455 120 R N -1.060 119.465 120.500 0.041 0.000 2.115 120 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 120 R C 2.273 178.628 176.300 0.092 0.000 1.100 120 R CA 1.101 57.231 56.100 0.051 0.000 0.980 120 R CB -0.284 30.046 30.300 0.050 0.000 0.875 120 R HN 0.380 nan 8.270 nan 0.000 0.445 121 M N 0.638 120.309 119.600 0.119 0.000 2.064 121 M HA -0.090 4.389 4.480 -0.000 0.000 0.260 121 M C 2.407 178.860 176.300 0.255 0.000 1.073 121 M CA 1.539 56.965 55.300 0.210 0.000 1.124 121 M CB -0.909 31.744 32.600 0.088 0.000 1.326 121 M HN 0.114 nan 8.290 nan 0.000 0.410 122 L N 0.117 121.417 121.223 0.128 0.000 1.970 122 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 122 L C 2.666 179.582 176.870 0.077 0.000 1.071 122 L CA 1.461 56.360 54.840 0.097 0.000 0.751 122 L CB -0.917 41.165 42.059 0.037 0.000 0.889 122 L HN 0.415 nan 8.230 nan 0.000 0.432 123 Q N -0.348 119.476 119.800 0.040 0.000 2.156 123 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 123 Q C 2.254 178.242 176.000 -0.021 0.000 0.995 123 Q CA 2.012 57.817 55.803 0.004 0.000 0.877 123 Q CB -0.443 28.293 28.738 -0.003 0.000 0.920 123 Q HN 0.641 nan 8.270 nan 0.000 0.416 124 A N -0.039 122.770 122.820 -0.019 0.000 1.898 124 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 124 A C 1.671 179.081 177.584 -0.290 0.000 1.183 124 A CA 0.837 52.765 52.037 -0.181 0.000 0.622 124 A CB -0.359 18.483 19.000 -0.265 0.000 0.824 124 A HN 0.276 nan 8.150 nan 0.000 0.444 125 F N -0.483 119.449 119.950 -0.029 0.000 2.374 125 F HA 0.185 4.712 4.527 -0.000 0.000 0.291 125 F C 2.012 177.793 175.800 -0.032 0.000 1.084 125 F CA 0.245 58.227 58.000 -0.030 0.000 1.413 125 F CB -0.407 38.577 39.000 -0.028 0.000 1.099 125 F HN 0.051 nan 8.300 nan 0.000 0.534 126 L N 0.438 121.727 121.223 0.109 0.000 2.021 126 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 126 L C -0.356 176.505 176.870 -0.015 0.000 1.074 126 L CA 2.043 56.899 54.840 0.025 0.000 0.760 126 L CB -1.720 40.325 42.059 -0.024 0.000 0.889 126 L HN 0.081 nan 8.230 nan 0.000 0.433 127 P HA -0.231 nan 4.420 nan 0.000 0.214 127 P C 1.236 178.526 177.300 -0.015 0.000 1.169 127 P CA 1.812 64.890 63.100 -0.037 0.000 0.908 127 P CB -0.115 31.557 31.700 -0.046 0.000 0.791 128 D N -0.981 119.410 120.400 -0.015 0.000 2.123 128 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 128 D C 1.824 178.139 176.300 0.025 0.000 0.992 128 D CA 1.386 55.387 54.000 0.001 0.000 0.833 128 D CB -0.447 40.346 40.800 -0.012 0.000 0.954 128 D HN 0.083 nan 8.370 nan 0.000 0.455 129 M N 0.259 119.880 119.600 0.036 0.000 2.082 129 M HA -0.189 4.291 4.480 -0.000 0.000 0.258 129 M C 2.397 178.723 176.300 0.044 0.000 1.069 129 M CA 1.509 56.836 55.300 0.044 0.000 1.102 129 M CB -0.282 32.343 32.600 0.042 0.000 1.336 129 M HN -0.028 nan 8.290 nan 0.000 0.404 130 K N -0.312 120.102 120.400 0.024 0.000 2.032 130 K HA -0.169 4.150 4.320 -0.000 0.000 0.209 130 K C 2.068 178.734 176.600 0.111 0.000 1.048 130 K CA 1.344 57.674 56.287 0.070 0.000 0.927 130 K CB -0.184 32.306 32.500 -0.016 0.000 0.712 130 K HN 0.099 nan 8.250 nan 0.000 0.441 131 R N 0.959 121.499 120.500 0.067 0.000 2.094 131 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 131 R C 2.164 178.497 176.300 0.056 0.000 1.137 131 R CA 1.592 57.727 56.100 0.058 0.000 0.943 131 R CB -0.448 29.872 30.300 0.033 0.000 0.850 131 R HN 0.155 nan 8.270 nan 0.000 0.433 132 R N -1.367 119.163 120.500 0.051 0.000 2.152 132 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 132 R C 1.229 177.562 176.300 0.056 0.000 1.117 132 R CA 1.090 57.218 56.100 0.048 0.000 0.981 132 R CB -0.120 30.209 30.300 0.048 0.000 0.870 132 R HN 0.536 nan 8.270 nan 0.000 0.451 133 G N 0.321 109.166 108.800 0.074 0.000 2.159 133 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.256 133 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.256 133 G C -0.030 174.911 174.900 0.068 0.000 0.977 133 G CA 0.470 45.615 45.100 0.076 0.000 0.652 133 G HN 0.525 nan 8.290 nan 0.000 0.531 134 S N -1.275 114.465 115.700 0.068 0.000 2.546 134 S HA 0.950 5.420 4.470 -0.000 0.000 0.272 134 S C -0.322 174.326 174.600 0.080 0.000 1.140 134 S CA 0.430 58.677 58.200 0.079 0.000 0.920 134 S CB 2.387 65.636 63.200 0.082 0.000 1.083 134 S HN 2.264 nan 8.310 nan 0.000 0.476 135 G N 1.759 110.621 108.800 0.104 0.000 2.358 135 G HA2 0.496 4.455 3.960 -0.000 0.000 0.301 135 G HA3 0.496 4.455 3.960 -0.000 0.000 0.301 135 G C -2.075 172.907 174.900 0.138 0.000 1.539 135 G CA -1.013 44.148 45.100 0.102 0.000 0.893 135 G HN 0.773 nan 8.290 nan 0.000 0.636 136 R N -0.210 120.363 120.500 0.122 0.000 2.514 136 R HA 0.604 4.944 4.340 -0.000 0.000 0.296 136 R C -1.016 175.335 176.300 0.085 0.000 1.012 136 R CA -0.709 55.472 56.100 0.136 0.000 0.897 136 R CB 2.575 32.952 30.300 0.128 0.000 1.184 136 R HN 0.400 nan 8.270 nan 0.000 0.440 137 V N 5.581 125.542 119.914 0.079 0.000 2.384 137 V HA 0.469 4.588 4.120 -0.000 0.000 0.287 137 V C -0.321 175.806 176.094 0.056 0.000 1.020 137 V CA -0.695 61.633 62.300 0.047 0.000 0.850 137 V CB 1.490 33.331 31.823 0.031 0.000 0.987 137 V HN 0.544 nan 8.190 nan 0.000 0.436 138 L N 5.321 126.582 121.223 0.063 0.000 2.365 138 L HA 0.746 5.086 4.340 -0.000 0.000 0.273 138 L C -0.809 176.126 176.870 0.107 0.000 1.000 138 L CA -0.869 54.024 54.840 0.089 0.000 0.819 138 L CB 2.192 44.361 42.059 0.185 0.000 1.284 138 L HN 0.314 nan 8.230 nan 0.000 0.418 139 V N 1.011 120.966 119.914 0.068 0.000 2.444 139 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 139 V C 0.175 176.310 176.094 0.067 0.000 1.022 139 V CA -0.518 61.820 62.300 0.063 0.000 0.850 139 V CB 2.120 33.947 31.823 0.007 0.000 0.992 139 V HN 0.779 nan 8.190 nan 0.000 0.426 140 T N 5.043 119.690 114.554 0.155 0.000 2.758 140 T HA 0.211 4.561 4.350 -0.000 0.000 0.281 140 T C 0.909 175.609 174.700 -0.001 0.000 0.963 140 T CA 0.577 62.763 62.100 0.143 0.000 1.201 140 T CB 0.397 69.398 68.868 0.223 0.000 0.906 140 T HN 0.932 nan 8.240 nan 0.000 0.528 141 G N 2.104 110.850 108.800 -0.090 0.000 2.583 141 G HA2 0.467 4.427 3.960 -0.000 0.000 0.275 141 G HA3 0.467 4.427 3.960 -0.000 0.000 0.275 141 G C -0.160 174.685 174.900 -0.092 0.000 1.342 141 G CA -0.414 44.615 45.100 -0.118 0.000 1.030 141 G HN 0.873 nan 8.290 nan 0.000 0.520 142 S N -2.837 112.800 115.700 -0.105 0.000 2.578 142 S HA 0.159 4.628 4.470 -0.000 0.000 0.285 142 S C 0.217 174.756 174.600 -0.102 0.000 1.126 142 S CA -0.255 57.897 58.200 -0.080 0.000 0.878 142 S CB 1.326 64.503 63.200 -0.039 0.000 1.091 142 S HN 0.641 nan 8.310 nan 0.000 0.450 143 V N 4.155 124.006 119.914 -0.104 0.000 2.871 143 V HA 0.163 4.283 4.120 -0.000 0.000 0.256 143 V C 2.311 178.349 176.094 -0.092 0.000 1.082 143 V CA 2.199 64.414 62.300 -0.141 0.000 1.105 143 V CB -0.435 31.203 31.823 -0.307 0.000 0.713 143 V HN 1.015 nan 8.190 nan 0.000 0.473 144 G N -0.421 108.382 108.800 0.005 0.000 2.776 144 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.209 144 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.209 144 G C 1.343 176.269 174.900 0.043 0.000 1.145 144 G CA 0.684 45.855 45.100 0.119 0.000 0.791 144 G HN 0.586 nan 8.290 nan 0.000 0.530 145 G N 0.030 108.734 108.800 -0.161 0.000 2.887 145 G HA2 0.192 4.151 3.960 -0.000 0.000 0.211 145 G HA3 0.192 4.151 3.960 -0.000 0.000 0.211 145 G C 1.402 175.822 174.900 -0.800 0.000 1.152 145 G CA 0.013 44.900 45.100 -0.356 0.000 0.769 145 G HN 0.408 nan 8.290 nan 0.000 0.541 146 L N -0.451 120.436 121.223 -0.561 0.000 2.642 146 L HA 0.489 4.829 4.340 -0.000 0.000 0.233 146 L C 0.771 177.360 176.870 -0.467 0.000 1.077 146 L CA 0.124 54.645 54.840 -0.531 0.000 0.879 146 L CB 0.075 42.006 42.059 -0.214 0.000 1.151 146 L HN 0.270 nan 8.230 nan 0.000 0.495 147 M N -1.530 117.927 119.600 -0.238 0.000 2.520 147 M HA 0.628 5.108 4.480 -0.000 0.000 0.280 147 M C -0.620 175.863 176.300 0.305 0.000 1.232 147 M CA -0.620 54.675 55.300 -0.009 0.000 0.892 147 M CB 1.728 34.329 32.600 0.002 0.000 1.728 147 M HN -0.122 nan 8.290 nan 0.000 0.475 148 G N 2.752 111.761 108.800 0.348 0.000 2.380 148 G HA2 0.586 4.546 3.960 -0.000 0.000 0.262 148 G HA3 0.586 4.546 3.960 -0.000 0.000 0.262 148 G C -1.006 174.088 174.900 0.324 0.000 1.243 148 G CA -0.680 44.617 45.100 0.329 0.000 0.865 148 G HN 0.680 nan 8.290 nan 0.000 0.513 149 L N 4.678 126.042 121.223 0.236 0.000 2.333 149 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 149 L C -1.913 174.987 176.870 0.050 0.000 1.004 149 L CA -2.194 52.759 54.840 0.188 0.000 0.820 149 L CB 2.363 44.566 42.059 0.241 0.000 1.247 149 L HN 0.353 nan 8.230 nan 0.000 0.416 150 P HA -0.066 nan 4.420 nan 0.000 0.269 150 P C 0.152 177.259 177.300 -0.321 0.000 1.205 150 P CA 0.032 63.011 63.100 -0.202 0.000 0.780 150 P CB 0.213 31.879 31.700 -0.057 0.000 0.858 151 F N -0.783 119.046 119.950 -0.202 0.000 3.105 151 F HA -0.243 4.284 4.527 -0.001 0.000 0.280 151 F C 0.729 176.432 175.800 -0.161 0.000 0.894 151 F CA 1.368 59.236 58.000 -0.219 0.000 0.992 151 F CB -2.833 35.989 39.000 -0.298 0.000 1.047 151 F HN 0.432 nan 8.300 nan 0.000 0.607 152 N N -1.138 117.584 118.700 0.037 0.000 2.217 152 N HA 0.053 4.792 4.740 -0.000 0.000 0.239 152 N C 0.901 176.494 175.510 0.138 0.000 1.330 152 N CA 0.145 53.273 53.050 0.129 0.000 0.838 152 N CB 0.323 38.937 38.487 0.211 0.000 1.287 152 N HN 0.208 nan 8.380 nan 0.000 0.498 153 D N 0.531 120.961 120.400 0.049 0.000 2.248 153 D HA -0.225 4.414 4.640 -0.000 0.000 0.189 153 D C 1.518 177.831 176.300 0.022 0.000 1.011 153 D CA 1.537 55.541 54.000 0.006 0.000 0.868 153 D CB -0.062 40.719 40.800 -0.031 0.000 0.931 153 D HN 0.105 nan 8.370 nan 0.000 0.449 154 V N 0.246 120.193 119.914 0.055 0.000 2.488 154 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 154 V C 2.148 178.312 176.094 0.118 0.000 1.046 154 V CA 0.960 63.294 62.300 0.058 0.000 1.053 154 V CB -0.754 31.098 31.823 0.048 0.000 0.679 154 V HN 0.145 nan 8.190 nan 0.000 0.458 155 Y N 0.835 121.169 120.300 0.056 0.000 2.097 155 Y HA -0.327 4.223 4.550 -0.001 0.000 0.282 155 Y C 2.611 178.587 175.900 0.127 0.000 1.152 155 Y CA 2.034 60.196 58.100 0.103 0.000 1.136 155 Y CB -0.768 37.772 38.460 0.133 0.000 0.975 155 Y HN 0.226 nan 8.280 nan 0.000 0.498 156 C N 0.520 119.891 119.300 0.118 0.000 2.413 156 C HA -0.171 4.288 4.460 -0.000 0.000 0.276 156 C C 3.078 178.078 174.990 0.017 0.000 1.248 156 C CA 1.191 60.253 59.018 0.074 0.000 1.742 156 C CB -1.872 25.959 27.740 0.152 0.000 2.017 156 C HN 0.762 nan 8.230 nan 0.000 0.481 157 A N 1.441 124.223 122.820 -0.064 0.000 1.883 157 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 157 A C 2.306 179.882 177.584 -0.014 0.000 1.186 157 A CA 2.646 54.625 52.037 -0.096 0.000 0.624 157 A CB -0.962 17.988 19.000 -0.083 0.000 0.822 157 A HN 0.728 nan 8.150 nan 0.000 0.444 158 S N -0.389 115.301 115.700 -0.017 0.000 2.382 158 S HA -0.150 4.319 4.470 -0.000 0.000 0.228 158 S C 1.847 176.427 174.600 -0.033 0.000 1.027 158 S CA 1.338 59.530 58.200 -0.013 0.000 0.991 158 S CB -0.254 62.950 63.200 0.006 0.000 0.823 158 S HN 0.445 nan 8.310 nan 0.000 0.469 159 K N 0.747 121.082 120.400 -0.109 0.000 2.097 159 K HA 0.118 4.437 4.320 -0.000 0.000 0.205 159 K C 1.616 178.242 176.600 0.043 0.000 1.050 159 K CA 0.838 57.054 56.287 -0.119 0.000 0.938 159 K CB -0.670 31.637 32.500 -0.321 0.000 0.718 159 K HN 0.476 nan 8.250 nan 0.000 0.442 160 F N 1.125 121.003 119.950 -0.119 0.000 2.407 160 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 160 F C 2.291 178.051 175.800 -0.067 0.000 1.097 160 F CA 0.452 58.402 58.000 -0.083 0.000 1.422 160 F CB -0.855 38.104 39.000 -0.068 0.000 1.067 160 F HN -0.026 nan 8.300 nan 0.000 0.539 161 A N 0.097 122.988 122.820 0.119 0.000 1.972 161 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 161 A C 2.236 179.833 177.584 0.022 0.000 1.169 161 A CA 1.197 53.266 52.037 0.053 0.000 0.635 161 A CB -0.957 18.060 19.000 0.029 0.000 0.810 161 A HN 0.390 nan 8.150 nan 0.000 0.446 162 L N -0.639 120.585 121.223 0.002 0.000 2.141 162 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 162 L C 2.518 179.369 176.870 -0.032 0.000 1.094 162 L CA 0.947 55.777 54.840 -0.018 0.000 0.763 162 L CB -0.563 41.479 42.059 -0.029 0.000 0.908 162 L HN 0.363 nan 8.230 nan 0.000 0.437 163 E N 0.532 120.705 120.200 -0.045 0.000 2.051 163 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 163 E C 2.229 178.808 176.600 -0.035 0.000 0.991 163 E CA 1.459 57.820 56.400 -0.065 0.000 0.799 163 E CB -0.350 29.284 29.700 -0.111 0.000 0.748 163 E HN 0.514 nan 8.360 nan 0.000 0.449 164 G N 1.521 110.317 108.800 -0.005 0.000 2.422 164 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 164 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 164 G C 1.672 176.569 174.900 -0.005 0.000 1.146 164 G CA 0.740 45.842 45.100 0.003 0.000 0.769 164 G HN 0.200 nan 8.290 nan 0.000 0.547 165 L N 0.441 121.660 121.223 -0.006 0.000 2.027 165 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 165 L C 2.729 179.589 176.870 -0.017 0.000 1.074 165 L CA 1.778 56.612 54.840 -0.010 0.000 0.745 165 L CB -0.656 41.399 42.059 -0.006 0.000 0.898 165 L HN 0.232 nan 8.230 nan 0.000 0.433 166 C N -0.461 118.825 119.300 -0.023 0.000 2.450 166 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 166 C C 2.657 177.629 174.990 -0.029 0.000 1.335 166 C CA 0.855 59.857 59.018 -0.028 0.000 1.749 166 C CB -0.851 26.867 27.740 -0.037 0.000 1.963 166 C HN 0.682 nan 8.230 nan 0.000 0.501 167 E N 1.009 121.191 120.200 -0.030 0.000 2.076 167 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 167 E C 2.132 178.722 176.600 -0.018 0.000 0.979 167 E CA 1.139 57.523 56.400 -0.027 0.000 0.807 167 E CB -0.008 29.675 29.700 -0.028 0.000 0.761 167 E HN 0.500 nan 8.360 nan 0.000 0.454 168 S N 0.884 116.575 115.700 -0.015 0.000 2.356 168 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 168 S C 1.862 176.451 174.600 -0.018 0.000 1.032 168 S CA 0.802 58.995 58.200 -0.012 0.000 1.005 168 S CB -0.257 62.937 63.200 -0.010 0.000 0.867 168 S HN 0.332 nan 8.310 nan 0.000 0.449 169 L N 0.915 122.122 121.223 -0.026 0.000 2.141 169 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 169 L C 2.519 179.365 176.870 -0.040 0.000 1.094 169 L CA 1.135 55.949 54.840 -0.043 0.000 0.763 169 L CB -0.617 41.413 42.059 -0.048 0.000 0.908 169 L HN 0.356 nan 8.230 nan 0.000 0.437 170 A N -0.767 122.039 122.820 -0.023 0.000 1.930 170 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 170 A C 2.179 179.768 177.584 0.008 0.000 1.175 170 A CA 1.455 53.486 52.037 -0.010 0.000 0.627 170 A CB -0.600 18.395 19.000 -0.007 0.000 0.815 170 A HN 0.268 nan 8.150 nan 0.000 0.443 171 V N -0.157 119.762 119.914 0.007 0.000 2.343 171 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 171 V C 2.493 178.615 176.094 0.046 0.000 1.051 171 V CA 2.009 64.322 62.300 0.022 0.000 1.036 171 V CB -0.782 31.050 31.823 0.016 0.000 0.654 171 V HN 0.655 nan 8.190 nan 0.000 0.451 172 L N -0.129 121.116 121.223 0.036 0.000 2.007 172 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 172 L C 2.182 179.140 176.870 0.147 0.000 1.073 172 L CA 1.831 56.716 54.840 0.076 0.000 0.744 172 L CB -0.529 41.535 42.059 0.009 0.000 0.898 172 L HN 0.187 nan 8.230 nan 0.000 0.435 173 L N -0.538 120.692 121.223 0.012 0.000 2.191 173 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 173 L C 2.452 179.444 176.870 0.204 0.000 1.103 173 L CA 0.650 55.507 54.840 0.029 0.000 0.769 173 L CB -0.992 41.005 42.059 -0.104 0.000 0.908 173 L HN 0.430 nan 8.230 nan 0.000 0.438 174 L N 2.018 123.312 121.223 0.119 0.000 2.107 174 L HA -0.230 4.110 4.340 -0.000 0.000 0.242 174 L C -0.676 176.243 176.870 0.082 0.000 1.115 174 L CA 2.498 57.387 54.840 0.082 0.000 0.842 174 L CB -2.172 39.927 42.059 0.067 0.000 0.941 174 L HN 0.215 nan 8.230 nan 0.000 0.448 175 P HA -0.056 nan 4.420 nan 0.000 0.258 175 P C 0.795 178.051 177.300 -0.073 0.000 1.319 175 P CA 0.900 63.986 63.100 -0.022 0.000 0.785 175 P CB -0.507 31.123 31.700 -0.115 0.000 1.252 176 F N -0.308 119.599 119.950 -0.071 0.000 2.721 176 F HA 0.356 4.883 4.527 -0.001 0.000 0.301 176 F C 1.875 177.625 175.800 -0.084 0.000 1.096 176 F CA 0.727 58.689 58.000 -0.063 0.000 1.308 176 F CB -0.150 38.814 39.000 -0.060 0.000 1.086 176 F HN 0.095 nan 8.300 nan 0.000 0.587 177 G N 0.892 109.700 108.800 0.013 0.000 2.132 177 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 177 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 177 G C -0.375 174.404 174.900 -0.201 0.000 0.989 177 G CA 0.108 45.166 45.100 -0.071 0.000 0.676 177 G HN 0.137 nan 8.290 nan 0.000 0.522 178 V N 0.736 120.485 119.914 -0.275 0.000 2.409 178 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 178 V C -0.153 175.714 176.094 -0.379 0.000 1.020 178 V CA -0.926 61.243 62.300 -0.219 0.000 0.848 178 V CB 1.526 33.304 31.823 -0.074 0.000 0.990 178 V HN 0.398 nan 8.190 nan 0.000 0.430 179 H N 4.657 123.758 119.070 0.052 0.000 2.541 179 H HA 0.635 5.191 4.556 -0.000 0.000 0.316 179 H C -0.566 174.785 175.328 0.037 0.000 1.043 179 H CA -0.297 55.779 56.048 0.048 0.000 1.232 179 H CB 1.539 31.335 29.762 0.056 0.000 1.406 179 H HN 0.475 nan 8.280 nan 0.000 0.469 180 L N 3.009 124.306 121.223 0.123 0.000 2.356 180 L HA 0.546 4.886 4.340 -0.000 0.000 0.277 180 L C -0.846 176.065 176.870 0.068 0.000 0.996 180 L CA -0.370 54.510 54.840 0.068 0.000 0.822 180 L CB 1.105 43.177 42.059 0.020 0.000 1.256 180 L HN 0.643 nan 8.230 nan 0.000 0.413 181 S N 4.904 120.641 115.700 0.061 0.000 2.540 181 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 181 S C -0.873 173.720 174.600 -0.012 0.000 1.123 181 S CA -0.683 57.549 58.200 0.054 0.000 0.907 181 S CB 2.159 65.491 63.200 0.219 0.000 1.081 181 S HN 0.440 nan 8.310 nan 0.000 0.476 182 L N 2.553 123.723 121.223 -0.087 0.000 2.282 182 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 182 L C -0.772 175.962 176.870 -0.227 0.000 1.033 182 L CA -0.752 53.999 54.840 -0.149 0.000 0.807 182 L CB 0.853 42.806 42.059 -0.177 0.000 1.209 182 L HN 0.543 nan 8.230 nan 0.000 0.423 183 I N 3.978 124.362 120.570 -0.310 0.000 2.256 183 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 183 I C 0.284 176.203 176.117 -0.331 0.000 1.127 183 I CA -0.427 60.601 61.300 -0.454 0.000 1.247 183 I CB 0.302 37.661 38.000 -1.068 0.000 1.460 183 I HN 0.524 nan 8.210 nan 0.000 0.511 184 E N 4.734 124.738 120.200 -0.326 0.000 2.265 184 E HA 0.110 4.459 4.350 -0.000 0.000 0.272 184 E C -0.578 175.969 176.600 -0.088 0.000 1.067 184 E CA 0.017 56.293 56.400 -0.207 0.000 0.900 184 E CB 1.070 30.614 29.700 -0.261 0.000 1.017 184 E HN 0.417 nan 8.360 nan 0.000 0.431 185 C N 3.296 122.549 119.300 -0.079 0.000 2.319 185 C HA 0.570 5.029 4.460 -0.000 0.000 0.335 185 C C 1.244 176.174 174.990 -0.100 0.000 1.274 185 C CA -0.633 58.349 59.018 -0.060 0.000 1.806 185 C CB 0.773 28.474 27.740 -0.064 0.000 2.329 185 C HN 0.813 nan 8.230 nan 0.000 0.524 186 G N 3.140 111.879 108.800 -0.102 0.000 2.509 186 G HA2 0.541 4.501 3.960 -0.000 0.000 0.269 186 G HA3 0.541 4.501 3.960 -0.000 0.000 0.269 186 G C -2.673 172.080 174.900 -0.246 0.000 1.416 186 G CA -0.671 44.268 45.100 -0.269 0.000 1.052 186 G HN 0.528 nan 8.290 nan 0.000 0.542 187 P HA 0.238 nan 4.420 nan 0.000 0.264 187 P C -0.630 176.488 177.300 -0.303 0.000 1.179 187 P CA 0.025 62.758 63.100 -0.612 0.000 0.763 187 P CB 0.849 31.693 31.700 -1.427 0.000 0.806 188 V N 2.772 122.657 119.914 -0.048 0.000 2.888 188 V HA 0.188 4.308 4.120 -0.000 0.000 0.309 188 V C -0.296 175.863 176.094 0.108 0.000 1.114 188 V CA -0.666 61.629 62.300 -0.008 0.000 0.940 188 V CB 1.830 33.661 31.823 0.013 0.000 1.021 188 V HN 0.505 nan 8.190 nan 0.000 0.426 189 H N 2.604 121.784 119.070 0.183 0.000 3.224 189 H HA 0.448 5.004 4.556 -0.001 0.000 0.265 189 H C 0.624 176.007 175.328 0.092 0.000 1.461 189 H CA 0.396 56.530 56.048 0.144 0.000 1.509 189 H CB 0.321 30.135 29.762 0.086 0.000 1.686 189 H HN 0.896 nan 8.280 nan 0.000 0.514 190 T N -1.749 112.931 114.554 0.209 0.000 2.573 190 T HA 0.555 4.905 4.350 -0.000 0.000 0.259 190 T C 1.377 176.166 174.700 0.147 0.000 0.886 190 T CA -0.324 61.875 62.100 0.165 0.000 1.110 190 T CB 0.789 69.746 68.868 0.148 0.000 1.421 190 T HN 0.258 nan 8.240 nan 0.000 0.523 191 A N -0.794 122.109 122.820 0.139 0.000 2.132 191 A HA 0.304 4.623 4.320 -0.000 0.000 0.213 191 A C 1.758 179.402 177.584 0.099 0.000 1.154 191 A CA 0.243 52.336 52.037 0.093 0.000 0.753 191 A CB -1.260 17.782 19.000 0.070 0.000 0.826 191 A HN 0.705 nan 8.150 nan 0.000 0.469 192 F N 0.743 120.682 119.950 -0.018 0.000 2.060 192 F HA -0.373 4.153 4.527 -0.001 0.000 0.293 192 F C 2.259 177.997 175.800 -0.102 0.000 1.096 192 F CA 2.687 60.663 58.000 -0.040 0.000 1.241 192 F CB -0.142 38.854 39.000 -0.006 0.000 0.959 192 F HN 0.193 nan 8.300 nan 0.000 0.499 193 M N -0.210 119.317 119.600 -0.123 0.000 2.288 193 M HA -0.117 4.363 4.480 -0.000 0.000 0.266 193 M C 1.946 178.108 176.300 -0.230 0.000 1.072 193 M CA 1.429 56.545 55.300 -0.306 0.000 1.132 193 M CB -1.089 31.223 32.600 -0.480 0.000 1.386 193 M HN 0.306 nan 8.290 nan 0.000 0.432 194 E N 0.861 120.975 120.200 -0.142 0.000 2.171 194 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 194 E C 1.490 178.027 176.600 -0.106 0.000 0.997 194 E CA 1.282 57.620 56.400 -0.102 0.000 0.810 194 E CB -0.338 29.329 29.700 -0.055 0.000 0.738 194 E HN 0.515 nan 8.360 nan 0.000 0.467 195 K N 0.327 120.648 120.400 -0.133 0.000 2.393 195 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 195 K C 1.785 178.277 176.600 -0.179 0.000 1.026 195 K CA 0.007 56.215 56.287 -0.130 0.000 1.064 195 K CB 0.411 32.841 32.500 -0.117 0.000 0.833 195 K HN -0.091 nan 8.250 nan 0.000 0.521 196 V N 0.843 120.604 119.914 -0.255 0.000 2.515 196 V HA -0.056 4.063 4.120 -0.000 0.000 0.250 196 V C 0.397 176.410 176.094 -0.135 0.000 1.058 196 V CA 1.402 63.539 62.300 -0.272 0.000 1.064 196 V CB -0.089 31.508 31.823 -0.377 0.000 0.675 196 V HN 0.294 nan 8.190 nan 0.000 0.461 197 L N -3.034 118.136 121.223 -0.087 0.000 3.055 197 L HA 0.648 4.987 4.340 -0.000 0.000 0.260 197 L C -0.669 176.201 176.870 -0.000 0.000 0.986 197 L CA 0.542 55.372 54.840 -0.017 0.000 1.009 197 L CB 1.388 43.476 42.059 0.048 0.000 1.508 197 L HN 0.139 nan 8.230 nan 0.000 0.407 204 L N 0.911 122.405 121.223 0.452 0.000 2.013 204 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 204 L C 2.173 179.087 176.870 0.073 0.000 1.073 204 L CA 2.873 57.819 54.840 0.176 0.000 0.753 204 L CB -0.349 41.694 42.059 -0.026 0.000 0.890 204 L HN 0.538 nan 8.230 nan 0.000 0.432 205 D N -0.153 120.291 120.400 0.074 0.000 2.097 205 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 205 D C 1.949 178.282 176.300 0.055 0.000 0.989 205 D CA 1.292 55.319 54.000 0.044 0.000 0.827 205 D CB -0.179 40.645 40.800 0.040 0.000 0.966 205 D HN 0.342 nan 8.370 nan 0.000 0.456 206 R N -0.263 120.281 120.500 0.073 0.000 2.325 206 R HA 0.167 4.507 4.340 -0.000 0.000 0.214 206 R C 0.448 176.791 176.300 0.072 0.000 0.961 206 R CA 0.199 56.334 56.100 0.058 0.000 1.086 206 R CB 0.349 30.673 30.300 0.039 0.000 1.037 206 R HN -0.026 nan 8.270 nan 0.000 0.493 207 T N -0.466 114.153 114.554 0.109 0.000 2.786 207 T HA 0.081 4.431 4.350 -0.000 0.000 0.316 207 T C -1.700 173.095 174.700 0.159 0.000 1.503 207 T CA -1.109 61.070 62.100 0.132 0.000 1.019 207 T CB 1.021 69.982 68.868 0.155 0.000 1.415 207 T HN 0.184 nan 8.240 nan 0.000 0.496 208 D N 1.854 122.352 120.400 0.163 0.000 2.363 208 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 208 D C 1.510 177.964 176.300 0.257 0.000 1.236 208 D CA -0.399 53.699 54.000 0.164 0.000 0.927 208 D CB 0.577 41.462 40.800 0.142 0.000 1.150 208 D HN 0.491 nan 8.370 nan 0.000 0.458 209 I N -0.252 120.446 120.570 0.212 0.000 2.252 209 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 209 I C 2.470 178.835 176.117 0.413 0.000 1.102 209 I CA 0.918 62.368 61.300 0.250 0.000 1.385 209 I CB -0.422 37.652 38.000 0.124 0.000 1.064 209 I HN 0.489 nan 8.210 nan 0.000 0.414 210 H N -0.173 119.028 119.070 0.219 0.000 2.352 210 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 210 H C 2.235 177.764 175.328 0.335 0.000 1.097 210 H CA 1.954 58.151 56.048 0.249 0.000 1.311 210 H CB 0.226 30.086 29.762 0.163 0.000 1.377 210 H HN 0.277 nan 8.280 nan 0.000 0.504 211 T N 0.435 115.241 114.554 0.421 0.000 2.812 211 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 211 T C 1.661 176.608 174.700 0.412 0.000 1.042 211 T CA 0.829 63.168 62.100 0.398 0.000 1.140 211 T CB -0.446 68.624 68.868 0.336 0.000 0.870 211 T HN 0.206 nan 8.240 nan 0.000 0.445 212 F N 1.838 121.957 119.950 0.282 0.000 2.063 212 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 212 F C 2.379 178.428 175.800 0.416 0.000 1.109 212 F CA 2.258 60.450 58.000 0.320 0.000 1.212 212 F CB -0.563 38.600 39.000 0.273 0.000 0.973 212 F HN 0.323 nan 8.300 nan 0.000 0.480 213 H N 0.672 120.027 119.070 0.475 0.000 2.289 213 H HA -0.175 4.380 4.556 -0.001 0.000 0.296 213 H C 2.308 177.791 175.328 0.257 0.000 1.091 213 H CA 2.523 58.770 56.048 0.331 0.000 1.274 213 H CB -0.344 29.555 29.762 0.228 0.000 1.364 213 H HN 0.141 nan 8.280 nan 0.000 0.490 214 R N -0.522 119.987 120.500 0.014 0.000 2.105 214 R HA -0.155 4.184 4.340 -0.000 0.000 0.239 214 R C 2.340 178.753 176.300 0.189 0.000 1.135 214 R CA 1.234 57.412 56.100 0.131 0.000 0.967 214 R CB -1.311 29.230 30.300 0.402 0.000 0.861 214 R HN 0.360 nan 8.270 nan 0.000 0.442 215 F N 1.773 121.511 119.950 -0.353 0.000 2.043 215 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 215 F C 2.042 177.386 175.800 -0.760 0.000 1.121 215 F CA 1.178 58.554 58.000 -1.039 0.000 1.199 215 F CB -0.946 37.361 39.000 -1.155 0.000 0.968 215 F HN -0.115 nan 8.300 nan 0.000 0.478 216 Y N 0.325 120.355 120.300 -0.449 0.000 2.224 216 Y HA -0.266 4.283 4.550 -0.001 0.000 0.289 216 Y C 2.764 178.495 175.900 -0.281 0.000 1.146 216 Y CA 1.858 59.699 58.100 -0.432 0.000 1.182 216 Y CB -1.082 37.209 38.460 -0.283 0.000 0.983 216 Y HN 0.287 nan 8.280 nan 0.000 0.524 217 Q N -0.740 118.986 119.800 -0.123 0.000 2.096 217 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 217 Q C 2.096 178.004 176.000 -0.155 0.000 0.982 217 Q CA 1.948 57.691 55.803 -0.101 0.000 0.850 217 Q CB -0.543 28.138 28.738 -0.095 0.000 0.901 217 Q HN 0.620 nan 8.270 nan 0.000 0.422 218 Y N 0.423 120.558 120.300 -0.277 0.000 2.163 218 Y HA -0.167 4.382 4.550 -0.000 0.000 0.288 218 Y C 1.690 177.407 175.900 -0.306 0.000 1.136 218 Y CA 1.580 59.508 58.100 -0.287 0.000 1.147 218 Y CB -0.196 38.210 38.460 -0.090 0.000 0.987 218 Y HN 0.106 nan 8.280 nan 0.000 0.509 219 L N 0.001 120.884 121.223 -0.566 0.000 2.079 219 L HA -0.279 4.060 4.340 -0.000 0.000 0.210 219 L C 2.765 179.403 176.870 -0.387 0.000 1.081 219 L CA 1.362 55.858 54.840 -0.573 0.000 0.752 219 L CB -1.513 40.169 42.059 -0.629 0.000 0.896 219 L HN 0.427 nan 8.230 nan 0.000 0.433 220 A N 0.327 122.977 122.820 -0.282 0.000 1.849 220 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 220 A C 2.284 179.747 177.584 -0.201 0.000 1.202 220 A CA 1.622 53.553 52.037 -0.176 0.000 0.629 220 A CB -0.885 18.047 19.000 -0.113 0.000 0.834 220 A HN 0.300 nan 8.150 nan 0.000 0.447 221 L N 0.344 121.412 121.223 -0.258 0.000 1.989 221 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 221 L C 2.950 179.660 176.870 -0.267 0.000 1.071 221 L CA 2.815 57.505 54.840 -0.250 0.000 0.749 221 L CB -1.149 40.738 42.059 -0.286 0.000 0.890 221 L HN 0.623 nan 8.230 nan 0.000 0.431 222 S N -0.433 114.992 115.700 -0.458 0.000 2.370 222 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 222 S C 1.945 176.528 174.600 -0.028 0.000 1.033 222 S CA 1.491 59.523 58.200 -0.280 0.000 1.011 222 S CB -0.170 62.763 63.200 -0.445 0.000 0.852 222 S HN 0.463 nan 8.310 nan 0.000 0.457 223 K N 0.507 120.850 120.400 -0.095 0.000 2.103 223 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 223 K C 2.617 179.241 176.600 0.039 0.000 1.048 223 K CA 1.420 57.700 56.287 -0.012 0.000 0.930 223 K CB -0.292 32.164 32.500 -0.072 0.000 0.716 223 K HN 0.491 nan 8.250 nan 0.000 0.444 224 Q N 1.060 120.850 119.800 -0.017 0.000 2.050 224 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 224 Q C 2.156 178.165 176.000 0.015 0.000 0.980 224 Q CA 1.474 57.273 55.803 -0.007 0.000 0.840 224 Q CB 0.029 28.742 28.738 -0.041 0.000 0.898 224 Q HN 0.141 nan 8.270 nan 0.000 0.424 225 V N 0.636 120.550 119.914 -0.000 0.000 2.343 225 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 225 V C 2.130 178.210 176.094 -0.025 0.000 1.051 225 V CA 1.652 63.941 62.300 -0.019 0.000 1.036 225 V CB -0.752 31.050 31.823 -0.034 0.000 0.654 225 V HN 0.243 nan 8.190 nan 0.000 0.451 226 F N 0.276 120.212 119.950 -0.024 0.000 2.075 226 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 226 F C 2.663 178.479 175.800 0.027 0.000 1.113 226 F CA 2.165 60.142 58.000 -0.037 0.000 1.218 226 F CB -0.433 38.548 39.000 -0.033 0.000 0.984 226 F HN -0.075 nan 8.300 nan 0.000 0.472 227 R N 0.672 121.331 120.500 0.265 0.000 2.122 227 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 227 R C 1.824 178.211 176.300 0.145 0.000 1.129 227 R CA 2.382 58.608 56.100 0.209 0.000 0.925 227 R CB -0.488 29.879 30.300 0.112 0.000 0.850 227 R HN 0.347 nan 8.270 nan 0.000 0.431 228 E N -1.557 118.686 120.200 0.072 0.000 2.502 228 E HA -0.005 4.344 4.350 -0.000 0.000 0.194 228 E C 0.692 177.300 176.600 0.015 0.000 1.062 228 E CA 0.499 56.920 56.400 0.036 0.000 0.867 228 E CB 0.644 30.346 29.700 0.004 0.000 0.888 228 E HN 0.440 nan 8.360 nan 0.000 0.510 229 A N 0.533 123.350 122.820 -0.004 0.000 2.653 229 A HA 0.499 4.818 4.320 -0.000 0.000 0.248 229 A C 0.794 178.331 177.584 -0.078 0.000 1.211 229 A CA -0.054 51.959 52.037 -0.040 0.000 0.991 229 A CB 0.506 19.472 19.000 -0.057 0.000 1.252 229 A HN 0.167 nan 8.150 nan 0.000 0.593 230 A N 0.291 123.022 122.820 -0.149 0.000 2.448 230 A HA 0.519 4.838 4.320 -0.000 0.000 0.239 230 A C 0.299 177.820 177.584 -0.105 0.000 1.080 230 A CA 0.222 52.081 52.037 -0.297 0.000 0.779 230 A CB 0.091 18.653 19.000 -0.730 0.000 1.026 230 A HN 0.588 nan 8.150 nan 0.000 0.499 231 Q N 0.029 119.783 119.800 -0.078 0.000 2.385 231 Q HA 0.362 4.702 4.340 -0.000 0.000 0.262 231 Q C -0.864 175.168 176.000 0.053 0.000 1.050 231 Q CA -1.169 54.642 55.803 0.014 0.000 0.903 231 Q CB 0.747 29.491 28.738 0.009 0.000 1.325 231 Q HN 0.742 nan 8.270 nan 0.000 0.485 232 N N 0.922 119.649 118.700 0.046 0.000 2.515 232 N HA 0.178 4.918 4.740 -0.000 0.000 0.279 232 N C -1.966 173.520 175.510 -0.040 0.000 1.164 232 N CA -1.835 51.225 53.050 0.017 0.000 0.982 232 N CB 0.701 39.174 38.487 -0.022 0.000 1.170 232 N HN 0.267 nan 8.380 nan 0.000 0.474 233 P HA -0.100 nan 4.420 nan 0.000 0.219 233 P C 0.214 177.414 177.300 -0.167 0.000 1.146 233 P CA 1.435 64.437 63.100 -0.163 0.000 0.808 233 P CB 0.442 31.936 31.700 -0.342 0.000 0.779 234 E N -0.604 119.472 120.200 -0.207 0.000 2.250 234 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 234 E C 1.886 178.470 176.600 -0.027 0.000 0.986 234 E CA 0.545 56.887 56.400 -0.096 0.000 0.849 234 E CB -0.541 29.104 29.700 -0.092 0.000 0.797 234 E HN 0.373 nan 8.360 nan 0.000 0.482 235 E N 0.558 120.746 120.200 -0.020 0.000 2.047 235 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 235 E C 2.061 178.681 176.600 0.032 0.000 0.987 235 E CA 1.206 57.611 56.400 0.008 0.000 0.799 235 E CB -0.019 29.688 29.700 0.012 0.000 0.752 235 E HN 0.065 nan 8.360 nan 0.000 0.449 236 V N 1.769 121.711 119.914 0.047 0.000 2.220 236 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 236 V C 2.435 178.645 176.094 0.192 0.000 1.049 236 V CA 2.020 64.386 62.300 0.110 0.000 1.003 236 V CB -0.927 30.978 31.823 0.137 0.000 0.634 236 V HN 0.339 nan 8.190 nan 0.000 0.444 237 A N -0.623 122.280 122.820 0.138 0.000 2.093 237 A HA -0.313 4.006 4.320 -0.000 0.000 0.222 237 A C 2.073 179.725 177.584 0.113 0.000 1.162 237 A CA 2.247 54.356 52.037 0.120 0.000 0.655 237 A CB -0.594 18.401 19.000 -0.008 0.000 0.805 237 A HN 0.593 nan 8.150 nan 0.000 0.461 238 E N -0.751 119.489 120.200 0.067 0.000 2.347 238 E HA -0.022 4.327 4.350 -0.000 0.000 0.196 238 E C 1.799 178.410 176.600 0.019 0.000 1.008 238 E CA 0.843 57.263 56.400 0.033 0.000 0.852 238 E CB -0.126 29.583 29.700 0.015 0.000 0.783 238 E HN 0.404 nan 8.360 nan 0.000 0.505 239 V N -0.078 119.854 119.914 0.029 0.000 2.379 239 V HA -0.183 3.936 4.120 -0.000 0.000 0.245 239 V C 1.627 177.622 176.094 -0.166 0.000 1.044 239 V CA 1.361 63.608 62.300 -0.090 0.000 1.036 239 V CB -0.579 31.166 31.823 -0.130 0.000 0.664 239 V HN 0.233 nan 8.190 nan 0.000 0.453 240 F N -0.047 119.816 119.950 -0.146 0.000 2.161 240 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 240 F C 2.054 177.741 175.800 -0.188 0.000 1.089 240 F CA 1.382 59.280 58.000 -0.169 0.000 1.282 240 F CB -0.890 38.028 39.000 -0.136 0.000 1.010 240 F HN 0.087 nan 8.300 nan 0.000 0.485 241 L N -0.536 120.706 121.223 0.031 0.000 2.005 241 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 241 L C 2.453 179.276 176.870 -0.078 0.000 1.072 241 L CA 1.893 56.714 54.840 -0.031 0.000 0.744 241 L CB -1.505 40.541 42.059 -0.022 0.000 0.895 241 L HN 0.062 nan 8.230 nan 0.000 0.433 242 T N -0.334 114.151 114.554 -0.115 0.000 2.597 242 T HA -0.316 4.034 4.350 -0.000 0.000 0.267 242 T C 1.970 176.478 174.700 -0.319 0.000 1.053 242 T CA 1.782 63.782 62.100 -0.167 0.000 1.165 242 T CB -0.560 68.206 68.868 -0.170 0.000 0.863 242 T HN 0.450 nan 8.240 nan 0.000 0.427 243 A N 1.724 124.192 122.820 -0.587 0.000 1.917 243 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 243 A C 2.305 179.682 177.584 -0.345 0.000 1.182 243 A CA 2.108 53.628 52.037 -0.863 0.000 0.633 243 A CB -0.930 17.430 19.000 -1.066 0.000 0.819 243 A HN 0.679 nan 8.150 nan 0.000 0.448 244 L N -3.128 117.993 121.223 -0.170 0.000 2.376 244 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 244 L C 2.170 179.028 176.870 -0.021 0.000 1.133 244 L CA 1.459 56.271 54.840 -0.046 0.000 0.816 244 L CB -0.294 41.780 42.059 0.025 0.000 0.933 244 L HN 0.177 nan 8.230 nan 0.000 0.449 245 R N 1.384 121.856 120.500 -0.048 0.000 2.052 245 R HA 0.261 4.601 4.340 -0.000 0.000 0.224 245 R C 1.243 177.519 176.300 -0.039 0.000 1.149 245 R CA 0.603 56.690 56.100 -0.021 0.000 0.962 245 R CB -0.421 29.870 30.300 -0.015 0.000 0.856 245 R HN 0.451 nan 8.270 nan 0.000 0.433 246 A N 2.577 125.361 122.820 -0.060 0.000 2.616 246 A HA -0.046 4.274 4.320 -0.000 0.000 0.234 246 A C -1.575 175.970 177.584 -0.065 0.000 1.024 246 A CA -0.594 51.422 52.037 -0.036 0.000 0.758 246 A CB -0.024 18.982 19.000 0.010 0.000 0.939 246 A HN 0.181 nan 8.150 nan 0.000 0.510 247 P HA 0.019 nan 4.420 nan 0.000 0.220 247 P C 0.296 177.504 177.300 -0.154 0.000 1.152 247 P CA 1.304 64.357 63.100 -0.079 0.000 0.812 247 P CB 0.187 31.867 31.700 -0.033 0.000 0.792 248 K N 0.965 121.300 120.400 -0.108 0.000 2.646 248 K HA 0.341 4.661 4.320 -0.000 0.000 0.210 248 K C -2.752 173.824 176.600 -0.041 0.000 1.020 248 K CA -2.450 53.770 56.287 -0.110 0.000 1.040 248 K CB 0.356 32.846 32.500 -0.016 0.000 1.253 248 K HN -0.083 nan 8.250 nan 0.000 0.532 249 P HA 0.191 nan 4.420 nan 0.000 0.279 249 P C -0.405 176.957 177.300 0.103 0.000 1.239 249 P CA -0.358 62.819 63.100 0.129 0.000 0.789 249 P CB 1.069 32.847 31.700 0.129 0.000 0.933 250 T N -0.189 114.363 114.554 -0.005 0.000 2.754 250 T HA 0.110 4.459 4.350 -0.000 0.000 0.286 250 T C 1.134 175.721 174.700 -0.189 0.000 0.997 250 T CA -0.677 61.312 62.100 -0.186 0.000 0.982 250 T CB 0.303 68.909 68.868 -0.436 0.000 1.027 250 T HN 0.186 nan 8.240 nan 0.000 0.529 251 L N -0.284 120.830 121.223 -0.183 0.000 2.156 251 L HA 0.246 4.586 4.340 -0.000 0.000 0.208 251 L C 0.956 177.667 176.870 -0.264 0.000 1.095 251 L CA 1.338 56.090 54.840 -0.148 0.000 0.770 251 L CB -0.525 41.472 42.059 -0.104 0.000 0.914 251 L HN 0.554 nan 8.230 nan 0.000 0.439 252 R N -1.532 118.690 120.500 -0.464 0.000 2.686 252 R HA 0.440 4.779 4.340 -0.000 0.000 0.286 252 R C -1.677 174.017 176.300 -1.009 0.000 0.969 252 R CA -0.653 55.048 56.100 -0.664 0.000 0.898 252 R CB 1.530 31.399 30.300 -0.719 0.000 1.183 252 R HN -0.129 nan 8.270 nan 0.000 0.456 253 Y N 1.648 121.566 120.300 -0.637 0.000 2.346 253 Y HA 0.383 4.932 4.550 -0.001 0.000 0.332 253 Y C -0.733 174.829 175.900 -0.565 0.000 0.985 253 Y CA -0.763 57.063 58.100 -0.456 0.000 1.112 253 Y CB 1.308 39.575 38.460 -0.321 0.000 1.170 253 Y HN 0.416 nan 8.280 nan 0.000 0.447 254 F N 0.880 120.837 119.950 0.013 0.000 2.404 254 F HA 0.287 4.813 4.527 -0.000 0.000 0.339 254 F C 1.394 177.191 175.800 -0.005 0.000 1.105 254 F CA -0.743 57.247 58.000 -0.018 0.000 1.087 254 F CB 1.702 40.690 39.000 -0.020 0.000 1.143 254 F HN 0.528 nan 8.300 nan 0.000 0.491 255 T N -2.484 112.144 114.554 0.124 0.000 3.148 255 T HA 0.111 4.461 4.350 -0.000 0.000 0.253 255 T C 0.458 175.217 174.700 0.097 0.000 1.134 255 T CA 0.455 62.598 62.100 0.072 0.000 1.051 255 T CB -0.203 68.680 68.868 0.024 0.000 0.959 255 T HN 0.631 nan 8.240 nan 0.000 0.525 256 T N -0.325 114.316 114.554 0.144 0.000 2.886 256 T HA 0.279 4.628 4.350 -0.000 0.000 0.330 256 T C -0.381 174.378 174.700 0.099 0.000 1.488 256 T CA -0.642 61.525 62.100 0.112 0.000 1.054 256 T CB 1.892 70.839 68.868 0.131 0.000 1.348 256 T HN -0.007 nan 8.240 nan 0.000 0.489 257 E N 1.519 121.736 120.200 0.029 0.000 2.385 257 E HA 0.048 4.397 4.350 -0.000 0.000 0.194 257 E C 1.951 178.520 176.600 -0.051 0.000 1.013 257 E CA -0.127 56.249 56.400 -0.039 0.000 0.866 257 E CB 0.127 29.796 29.700 -0.053 0.000 0.832 257 E HN 0.554 nan 8.360 nan 0.000 0.500 258 R N 0.419 120.890 120.500 -0.048 0.000 2.189 258 R HA -0.201 4.138 4.340 -0.000 0.000 0.252 258 R C 0.953 177.048 176.300 -0.342 0.000 1.134 258 R CA 1.901 57.857 56.100 -0.239 0.000 0.954 258 R CB -0.181 29.884 30.300 -0.393 0.000 0.890 258 R HN 0.092 nan 8.270 nan 0.000 0.443 259 F N -0.489 119.420 119.950 -0.068 0.000 2.668 259 F HA 0.177 4.704 4.527 0.000 0.000 0.297 259 F C 0.915 176.662 175.800 -0.088 0.000 1.124 259 F CA -0.304 57.664 58.000 -0.053 0.000 1.353 259 F CB 0.257 39.245 39.000 -0.021 0.000 0.992 259 F HN -0.045 nan 8.300 nan 0.000 0.524 260 L N 1.258 122.469 121.223 -0.019 0.000 2.240 260 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 260 L C -0.223 176.600 176.870 -0.078 0.000 1.106 260 L CA 1.036 55.805 54.840 -0.118 0.000 0.793 260 L CB -1.607 40.304 42.059 -0.247 0.000 0.927 260 L HN -0.047 nan 8.230 nan 0.000 0.446 261 P HA -0.140 nan 4.420 nan 0.000 0.218 261 P C 1.870 179.173 177.300 0.004 0.000 1.152 261 P CA 1.033 64.110 63.100 -0.038 0.000 0.826 261 P CB 0.261 31.930 31.700 -0.052 0.000 0.790 262 L N -0.980 120.265 121.223 0.036 0.000 2.313 262 L HA 0.062 4.402 4.340 -0.000 0.000 0.214 262 L C 2.482 179.437 176.870 0.141 0.000 1.119 262 L CA 1.004 55.911 54.840 0.112 0.000 0.809 262 L CB -1.322 40.830 42.059 0.156 0.000 0.933 262 L HN -0.137 nan 8.230 nan 0.000 0.449 263 L N -0.986 120.280 121.223 0.072 0.000 2.023 263 L HA -0.210 4.129 4.340 -0.000 0.000 0.205 263 L C 2.690 179.565 176.870 0.008 0.000 1.073 263 L CA 1.222 56.077 54.840 0.024 0.000 0.745 263 L CB -0.183 41.843 42.059 -0.053 0.000 0.900 263 L HN 0.239 nan 8.230 nan 0.000 0.435 264 R N -0.401 120.091 120.500 -0.014 0.000 2.096 264 R HA -0.277 4.063 4.340 -0.000 0.000 0.240 264 R C 2.165 178.477 176.300 0.020 0.000 1.139 264 R CA 2.000 58.093 56.100 -0.013 0.000 0.952 264 R CB -0.704 29.581 30.300 -0.026 0.000 0.854 264 R HN 0.369 nan 8.270 nan 0.000 0.436 265 M N 1.012 120.640 119.600 0.046 0.000 2.103 265 M HA -0.285 4.195 4.480 -0.000 0.000 0.255 265 M C 2.083 178.445 176.300 0.103 0.000 1.074 265 M CA 1.924 57.271 55.300 0.077 0.000 1.090 265 M CB -0.402 32.257 32.600 0.098 0.000 1.325 265 M HN 0.016 nan 8.290 nan 0.000 0.403 266 R N 0.019 120.594 120.500 0.125 0.000 2.075 266 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 266 R C 2.269 178.577 176.300 0.015 0.000 1.126 266 R CA 1.929 58.075 56.100 0.076 0.000 0.963 266 R CB -0.492 29.778 30.300 -0.050 0.000 0.858 266 R HN 0.605 nan 8.270 nan 0.000 0.435 267 L N 1.044 122.269 121.223 0.003 0.000 2.042 267 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 267 L C 1.339 178.210 176.870 0.002 0.000 1.076 267 L CA 1.825 56.660 54.840 -0.009 0.000 0.749 267 L CB -0.523 41.526 42.059 -0.017 0.000 0.893 267 L HN 0.359 nan 8.230 nan 0.000 0.432 268 D N -2.335 118.073 120.400 0.013 0.000 2.370 268 D HA 0.001 4.640 4.640 -0.000 0.000 0.230 268 D C -0.113 176.202 176.300 0.024 0.000 1.143 268 D CA -0.049 53.960 54.000 0.015 0.000 0.834 268 D CB -0.062 40.746 40.800 0.013 0.000 0.944 268 D HN 0.116 nan 8.370 nan 0.000 0.504 269 D N -0.265 120.152 120.400 0.029 0.000 2.381 269 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 269 D C -1.957 174.362 176.300 0.031 0.000 1.297 269 D CA -1.805 52.218 54.000 0.038 0.000 0.931 269 D CB 1.449 42.289 40.800 0.066 0.000 1.334 269 D HN -0.210 nan 8.370 nan 0.000 0.535 270 P HA -0.141 nan 4.420 nan 0.000 0.215 270 P C 1.499 178.810 177.300 0.020 0.000 1.157 270 P CA 1.019 64.128 63.100 0.015 0.000 0.868 270 P CB 0.125 31.832 31.700 0.011 0.000 0.788 271 S N -0.754 114.961 115.700 0.024 0.000 2.462 271 S HA -0.064 4.406 4.470 -0.000 0.000 0.243 271 S C 1.831 176.452 174.600 0.036 0.000 1.003 271 S CA 1.388 59.603 58.200 0.026 0.000 0.970 271 S CB -1.787 61.428 63.200 0.026 0.000 0.762 271 S HN 0.373 nan 8.310 nan 0.000 0.510 272 G N -0.143 108.687 108.800 0.050 0.000 2.175 272 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.265 272 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.265 272 G C 0.907 175.879 174.900 0.119 0.000 0.979 272 G CA 0.696 45.842 45.100 0.078 0.000 0.663 272 G HN 0.685 nan 8.290 nan 0.000 0.533 273 S N -0.697 115.057 115.700 0.091 0.000 2.503 273 S HA 0.081 4.551 4.470 -0.000 0.000 0.217 273 S C 1.942 176.599 174.600 0.095 0.000 0.999 273 S CA 0.797 59.050 58.200 0.089 0.000 0.914 273 S CB -0.154 63.077 63.200 0.051 0.000 0.782 273 S HN 0.698 nan 8.310 nan 0.000 0.520 274 N N 0.679 119.438 118.700 0.099 0.000 2.028 274 N HA -0.169 4.571 4.740 -0.000 0.000 0.194 274 N C 1.678 177.263 175.510 0.125 0.000 1.050 274 N CA 1.578 54.683 53.050 0.091 0.000 0.848 274 N CB -0.308 38.227 38.487 0.081 0.000 1.038 274 N HN 0.405 nan 8.380 nan 0.000 0.423 275 Y N 2.097 122.426 120.300 0.049 0.000 2.139 275 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 275 Y C 2.117 178.066 175.900 0.082 0.000 1.179 275 Y CA 1.257 59.395 58.100 0.064 0.000 1.161 275 Y CB -0.535 37.965 38.460 0.066 0.000 0.970 275 Y HN -0.151 nan 8.280 nan 0.000 0.511 276 V N -0.055 119.987 119.914 0.212 0.000 2.332 276 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 276 V C 2.268 178.371 176.094 0.015 0.000 1.055 276 V CA 2.475 64.840 62.300 0.107 0.000 1.038 276 V CB -1.115 30.809 31.823 0.169 0.000 0.651 276 V HN 0.560 nan 8.190 nan 0.000 0.450 277 T N 0.298 114.868 114.554 0.026 0.000 2.701 277 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 277 T C 2.107 176.829 174.700 0.038 0.000 1.040 277 T CA 1.577 63.700 62.100 0.038 0.000 1.147 277 T CB -0.555 68.326 68.868 0.022 0.000 0.865 277 T HN 0.564 nan 8.240 nan 0.000 0.426 278 A N 1.925 124.728 122.820 -0.027 0.000 1.869 278 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 278 A C 2.292 179.822 177.584 -0.091 0.000 1.203 278 A CA 2.210 54.216 52.037 -0.052 0.000 0.638 278 A CB -0.853 18.105 19.000 -0.070 0.000 0.831 278 A HN 0.341 nan 8.150 nan 0.000 0.450 279 M N -0.858 118.580 119.600 -0.270 0.000 2.080 279 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 279 M C 1.905 178.203 176.300 -0.003 0.000 1.068 279 M CA 2.313 57.467 55.300 -0.244 0.000 1.109 279 M CB -1.378 30.907 32.600 -0.524 0.000 1.342 279 M HN 0.714 nan 8.290 nan 0.000 0.405 280 H N 0.117 119.198 119.070 0.019 0.000 2.267 280 H HA -0.206 4.350 4.556 -0.001 0.000 0.297 280 H C 2.108 177.576 175.328 0.232 0.000 1.080 280 H CA 3.022 59.191 56.048 0.202 0.000 1.278 280 H CB -0.173 29.648 29.762 0.099 0.000 1.365 280 H HN 0.482 nan 8.280 nan 0.000 0.489 281 R N 0.468 121.126 120.500 0.263 0.000 2.070 281 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 281 R C 2.159 178.490 176.300 0.052 0.000 1.137 281 R CA 1.953 58.161 56.100 0.181 0.000 0.945 281 R CB -0.639 29.745 30.300 0.141 0.000 0.845 281 R HN 0.416 nan 8.270 nan 0.000 0.430 282 E N 0.316 120.522 120.200 0.009 0.000 2.455 282 E HA -0.109 4.241 4.350 -0.000 0.000 0.202 282 E C 1.007 177.557 176.600 -0.083 0.000 1.045 282 E CA 1.073 57.453 56.400 -0.033 0.000 0.872 282 E CB 0.329 30.007 29.700 -0.036 0.000 0.792 282 E HN 0.367 nan 8.360 nan 0.000 0.542 283 V N -1.349 118.470 119.914 -0.159 0.000 3.350 283 V HA 0.062 4.182 4.120 -0.000 0.000 0.246 283 V C 0.175 175.973 176.094 -0.494 0.000 1.363 283 V CA 0.218 62.300 62.300 -0.362 0.000 1.162 283 V CB 0.257 31.727 31.823 -0.589 0.000 0.947 283 V HN 0.144 nan 8.190 nan 0.000 0.454 284 F N 1.464 121.304 119.950 -0.184 0.000 2.850 284 F HA 0.740 5.266 4.527 -0.001 0.000 0.329 284 F C 1.411 177.152 175.800 -0.098 0.000 1.182 284 F CA -0.547 57.347 58.000 -0.177 0.000 1.270 284 F CB -0.301 38.523 39.000 -0.293 0.000 0.979 284 F HN 0.154 nan 8.300 nan 0.000 0.506 285 G N 0.000 108.840 108.800 0.067 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 45.148 45.100 0.079 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925