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 1bhs_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 AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 R N -0.127 120.371 120.500 -0.004 0.000 2.577 2 R HA 0.551 4.900 4.340 0.014 0.000 0.269 2 R C -0.596 175.717 176.300 0.021 0.000 1.084 2 R CA -0.112 55.975 56.100 -0.021 0.000 1.163 2 R CB 0.542 30.845 30.300 0.004 0.000 1.100 2 R HN 0.632 nan 8.270 nan 0.000 0.547 3 T N 1.900 116.467 114.554 0.023 0.000 2.727 3 T HA 0.139 4.498 4.350 0.014 0.000 0.295 3 T C -0.010 174.818 174.700 0.214 0.000 0.915 3 T CA -0.433 61.749 62.100 0.137 0.000 1.066 3 T CB 0.494 69.506 68.868 0.240 0.000 0.891 3 T HN 0.157 nan 8.240 nan 0.000 0.516 4 V N 5.293 125.307 119.914 0.166 0.000 2.470 4 V HA 0.222 4.351 4.120 0.014 0.000 0.276 4 V C 0.347 176.537 176.094 0.161 0.000 1.040 4 V CA -0.367 62.044 62.300 0.185 0.000 1.008 4 V CB 0.717 32.647 31.823 0.177 0.000 0.990 4 V HN 0.612 nan 8.190 nan 0.000 0.477 5 V N 6.589 126.597 119.914 0.156 0.000 2.604 5 V HA 0.545 4.673 4.120 0.014 0.000 0.305 5 V C -0.402 175.731 176.094 0.065 0.000 1.043 5 V CA -0.620 61.716 62.300 0.061 0.000 0.888 5 V CB 1.918 33.728 31.823 -0.022 0.000 0.995 5 V HN 0.729 nan 8.190 nan 0.000 0.429 6 L N 6.148 127.348 121.223 -0.039 0.000 2.376 6 L HA 0.702 5.050 4.340 0.014 0.000 0.275 6 L C -1.084 175.712 176.870 -0.124 0.000 0.987 6 L CA -0.113 54.684 54.840 -0.072 0.000 0.828 6 L CB 1.238 43.152 42.059 -0.241 0.000 1.249 6 L HN 0.576 nan 8.230 nan 0.000 0.409 7 I N 3.442 123.958 120.570 -0.090 0.000 2.474 7 I HA 0.476 4.654 4.170 0.014 0.000 0.294 7 I C 0.016 176.082 176.117 -0.084 0.000 1.005 7 I CA -0.603 60.632 61.300 -0.107 0.000 1.113 7 I CB 2.257 40.175 38.000 -0.137 0.000 1.289 7 I HN 0.566 nan 8.210 nan 0.000 0.436 8 T N 0.438 114.947 114.554 -0.074 0.000 2.929 8 T HA 0.618 4.976 4.350 0.014 0.000 0.284 8 T C 0.665 175.336 174.700 -0.048 0.000 1.014 8 T CA -0.194 61.878 62.100 -0.048 0.000 1.051 8 T CB 1.642 70.493 68.868 -0.028 0.000 1.028 8 T HN 1.159 nan 8.240 nan 0.000 0.485 9 G N 0.450 109.227 108.800 -0.037 0.000 2.289 9 G HA2 -0.217 3.751 3.960 0.014 0.000 0.280 9 G HA3 -0.217 3.751 3.960 0.014 0.000 0.280 9 G C 0.435 175.302 174.900 -0.056 0.000 1.089 9 G CA -0.191 44.888 45.100 -0.036 0.000 0.939 9 G HN 1.017 nan 8.290 nan 0.000 0.499 10 C N 0.934 120.190 119.300 -0.073 0.000 2.559 10 C HA 0.353 4.822 4.460 0.014 0.000 0.300 10 C C 2.560 177.488 174.990 -0.103 0.000 1.288 10 C CA 0.573 59.528 59.018 -0.105 0.000 1.699 10 C CB -1.120 26.537 27.740 -0.138 0.000 1.819 10 C HN 0.962 nan 8.230 nan 0.000 0.600 11 S N 0.752 116.411 115.700 -0.068 0.000 2.489 11 S HA 0.069 4.548 4.470 0.014 0.000 0.228 11 S C 0.637 175.206 174.600 -0.051 0.000 0.995 11 S CA 0.747 58.912 58.200 -0.058 0.000 0.934 11 S CB -0.152 63.030 63.200 -0.031 0.000 0.771 11 S HN 0.724 nan 8.310 nan 0.000 0.522 12 S N -1.756 113.919 115.700 -0.042 0.000 2.669 12 S HA 0.658 5.136 4.470 0.014 0.000 0.266 12 S C 0.248 174.858 174.600 0.018 0.000 1.149 12 S CA -0.537 57.655 58.200 -0.013 0.000 0.842 12 S CB 0.457 63.666 63.200 0.014 0.000 1.160 12 S HN 1.725 nan 8.310 nan 0.000 0.487 13 G N 0.960 109.810 108.800 0.083 0.000 2.645 13 G HA2 -0.103 3.865 3.960 0.014 0.000 0.239 13 G HA3 -0.103 3.865 3.960 0.014 0.000 0.239 13 G C 0.601 175.577 174.900 0.127 0.000 1.331 13 G CA 0.789 45.958 45.100 0.114 0.000 0.890 13 G HN 2.163 nan 8.290 nan 0.000 0.572 14 I N -0.819 119.790 120.570 0.065 0.000 2.454 14 I HA 0.196 4.375 4.170 0.014 0.000 0.254 14 I C 2.436 178.491 176.117 -0.103 0.000 1.156 14 I CA 2.600 63.897 61.300 -0.005 0.000 1.433 14 I CB -0.846 37.138 38.000 -0.027 0.000 1.082 14 I HN 0.982 nan 8.210 nan 0.000 0.432 15 G N 1.507 110.249 108.800 -0.096 0.000 2.433 15 G HA2 -0.239 3.729 3.960 0.014 0.000 0.216 15 G HA3 -0.239 3.729 3.960 0.014 0.000 0.216 15 G C 1.671 176.481 174.900 -0.150 0.000 1.186 15 G CA 1.072 46.084 45.100 -0.148 0.000 0.779 15 G HN 0.531 nan 8.290 nan 0.000 0.543 16 L N -0.641 120.510 121.223 -0.120 0.000 1.989 16 L HA -0.120 4.228 4.340 0.014 0.000 0.211 16 L C 2.779 179.523 176.870 -0.210 0.000 1.071 16 L CA 1.753 56.483 54.840 -0.184 0.000 0.749 16 L CB -0.408 41.531 42.059 -0.199 0.000 0.890 16 L HN 0.257 nan 8.230 nan 0.000 0.431 17 H N -0.708 118.286 119.070 -0.126 0.000 2.387 17 H HA -0.179 4.385 4.556 0.013 0.000 0.299 17 H C 2.137 177.369 175.328 -0.161 0.000 1.090 17 H CA 1.978 57.955 56.048 -0.118 0.000 1.332 17 H CB 0.059 29.771 29.762 -0.084 0.000 1.386 17 H HN 0.349 nan 8.280 nan 0.000 0.516 18 L N 0.797 121.951 121.223 -0.115 0.000 2.109 18 L HA 0.004 4.353 4.340 0.014 0.000 0.207 18 L C 2.579 179.316 176.870 -0.221 0.000 1.086 18 L CA 1.531 56.235 54.840 -0.228 0.000 0.760 18 L CB -0.674 41.127 42.059 -0.429 0.000 0.910 18 L HN 0.126 nan 8.230 nan 0.000 0.437 19 A N -0.455 122.237 122.820 -0.214 0.000 1.865 19 A HA -0.201 4.127 4.320 0.014 0.000 0.217 19 A C 2.299 179.770 177.584 -0.188 0.000 1.191 19 A CA 2.727 54.637 52.037 -0.211 0.000 0.623 19 A CB -1.451 17.414 19.000 -0.226 0.000 0.826 19 A HN 0.492 nan 8.150 nan 0.000 0.444 20 V N -1.532 118.274 119.914 -0.180 0.000 2.515 20 V HA -0.170 3.958 4.120 0.014 0.000 0.250 20 V C 2.377 178.419 176.094 -0.087 0.000 1.058 20 V CA 2.446 64.662 62.300 -0.140 0.000 1.064 20 V CB -1.061 30.672 31.823 -0.150 0.000 0.675 20 V HN 0.527 nan 8.190 nan 0.000 0.461 21 R N 0.171 120.620 120.500 -0.085 0.000 2.096 21 R HA -0.027 4.321 4.340 0.014 0.000 0.235 21 R C 1.895 178.154 176.300 -0.069 0.000 1.127 21 R CA 1.821 57.888 56.100 -0.056 0.000 0.968 21 R CB -0.803 29.462 30.300 -0.059 0.000 0.861 21 R HN 0.475 nan 8.270 nan 0.000 0.440 22 L N 0.143 121.282 121.223 -0.139 0.000 2.034 22 L HA 0.222 4.570 4.340 0.014 0.000 0.203 22 L C 2.317 179.188 176.870 0.001 0.000 1.074 22 L CA 2.116 56.841 54.840 -0.192 0.000 0.748 22 L CB -1.433 40.404 42.059 -0.371 0.000 0.905 22 L HN 0.325 nan 8.230 nan 0.000 0.439 23 A N -0.993 121.808 122.820 -0.033 0.000 2.024 23 A HA -0.169 4.160 4.320 0.014 0.000 0.220 23 A C 2.212 179.818 177.584 0.037 0.000 1.164 23 A CA 1.825 53.867 52.037 0.008 0.000 0.643 23 A CB -0.674 18.293 19.000 -0.054 0.000 0.806 23 A HN 0.539 nan 8.150 nan 0.000 0.451 24 S N -0.775 114.941 115.700 0.026 0.000 2.557 24 S HA 0.160 4.638 4.470 0.014 0.000 0.223 24 S C 0.107 174.742 174.600 0.058 0.000 0.969 24 S CA 0.161 58.382 58.200 0.034 0.000 0.927 24 S CB -0.569 62.640 63.200 0.014 0.000 0.806 24 S HN 0.447 nan 8.310 nan 0.000 0.489 25 D N 2.939 123.402 120.400 0.105 0.000 2.493 25 D HA 0.158 4.807 4.640 0.014 0.000 0.240 25 D C -1.418 174.930 176.300 0.081 0.000 1.142 25 D CA -1.261 52.817 54.000 0.130 0.000 0.872 25 D CB 0.921 41.892 40.800 0.285 0.000 1.173 25 D HN 0.029 nan 8.370 nan 0.000 0.467 26 P HA -0.189 nan 4.420 nan 0.000 0.218 26 P C 1.066 178.374 177.300 0.014 0.000 1.146 26 P CA 1.244 64.362 63.100 0.030 0.000 0.813 26 P CB 0.032 31.747 31.700 0.025 0.000 0.778 27 S N -1.536 114.167 115.700 0.006 0.000 2.489 27 S HA -0.129 4.350 4.470 0.014 0.000 0.228 27 S C 1.134 175.698 174.600 -0.061 0.000 0.995 27 S CA 0.443 58.620 58.200 -0.038 0.000 0.934 27 S CB -0.934 62.222 63.200 -0.074 0.000 0.771 27 S HN 0.175 nan 8.310 nan 0.000 0.522 28 Q N 0.312 120.090 119.800 -0.036 0.000 2.494 28 Q HA -0.149 4.200 4.340 0.014 0.000 0.266 28 Q C 0.582 176.520 176.000 -0.104 0.000 1.053 28 Q CA 0.746 56.528 55.803 -0.034 0.000 1.029 28 Q CB -2.456 26.270 28.738 -0.020 0.000 1.423 28 Q HN 0.892 nan 8.270 nan 0.000 0.516 29 S N -1.237 114.311 115.700 -0.255 0.000 2.597 29 S HA 0.359 4.837 4.470 0.014 0.000 0.224 29 S C -0.105 174.151 174.600 -0.573 0.000 0.955 29 S CA -0.331 57.614 58.200 -0.425 0.000 0.933 29 S CB 0.229 63.090 63.200 -0.564 0.000 0.788 29 S HN 0.270 nan 8.310 nan 0.000 0.488 30 F N 1.616 121.562 119.950 -0.007 0.000 2.529 30 F HA 0.663 5.200 4.527 0.016 0.000 0.320 30 F C -0.160 175.626 175.800 -0.024 0.000 1.118 30 F CA -1.342 56.651 58.000 -0.011 0.000 0.915 30 F CB 1.937 40.925 39.000 -0.021 0.000 1.161 30 F HN -0.112 nan 8.300 nan 0.000 0.445 31 K N 2.591 123.099 120.400 0.180 0.000 2.235 31 K HA 0.763 5.091 4.320 0.014 0.000 0.266 31 K C -1.804 174.810 176.600 0.023 0.000 0.980 31 K CA -0.460 55.860 56.287 0.054 0.000 0.849 31 K CB 1.416 33.947 32.500 0.051 0.000 1.098 31 K HN 0.428 nan 8.250 nan 0.000 0.445 32 V N 5.676 125.528 119.914 -0.103 0.000 2.448 32 V HA 0.396 4.525 4.120 0.014 0.000 0.295 32 V C -1.176 174.753 176.094 -0.276 0.000 1.025 32 V CA -0.773 61.452 62.300 -0.126 0.000 0.859 32 V CB 1.111 32.861 31.823 -0.122 0.000 0.988 32 V HN 0.657 nan 8.190 nan 0.000 0.431 33 Y N 2.903 123.171 120.300 -0.053 0.000 2.369 33 Y HA 0.667 5.225 4.550 0.014 0.000 0.337 33 Y C 0.535 176.380 175.900 -0.091 0.000 0.961 33 Y CA -0.443 57.626 58.100 -0.051 0.000 1.186 33 Y CB 1.672 40.112 38.460 -0.034 0.000 1.139 33 Y HN 0.700 nan 8.280 nan 0.000 0.494 34 A N 2.907 125.715 122.820 -0.020 0.000 2.249 34 A HA 0.543 4.871 4.320 0.014 0.000 0.314 34 A C 0.182 177.747 177.584 -0.031 0.000 1.290 34 A CA -0.597 51.392 52.037 -0.080 0.000 0.893 34 A CB -0.032 18.854 19.000 -0.191 0.000 1.165 34 A HN 0.667 nan 8.150 nan 0.000 0.530 35 T N 1.535 116.078 114.554 -0.018 0.000 2.907 35 T HA 0.705 5.064 4.350 0.014 0.000 0.284 35 T C -0.328 174.362 174.700 -0.016 0.000 1.004 35 T CA -0.637 61.465 62.100 0.004 0.000 1.063 35 T CB 0.533 69.409 68.868 0.013 0.000 0.992 35 T HN 0.347 nan 8.240 nan 0.000 0.483 36 L N 2.664 123.888 121.223 0.000 0.000 2.388 36 L HA 0.553 4.902 4.340 0.014 0.000 0.264 36 L C 1.335 178.212 176.870 0.011 0.000 0.998 36 L CA -0.875 53.963 54.840 -0.004 0.000 0.817 36 L CB 1.673 43.731 42.059 -0.001 0.000 1.338 36 L HN 0.852 nan 8.230 nan 0.000 0.414 37 R N 0.595 121.099 120.500 0.008 0.000 2.161 37 R HA -0.011 4.338 4.340 0.014 0.000 0.213 37 R C -0.765 175.545 176.300 0.017 0.000 1.055 37 R CA 0.833 56.941 56.100 0.013 0.000 0.996 37 R CB 0.455 30.760 30.300 0.008 0.000 0.901 37 R HN 0.826 nan 8.270 nan 0.000 0.456 38 D N -0.290 120.120 120.400 0.017 0.000 2.542 38 D HA 0.115 4.763 4.640 0.014 0.000 0.252 38 D C 0.622 176.939 176.300 0.029 0.000 1.222 38 D CA -0.432 53.581 54.000 0.022 0.000 0.895 38 D CB 1.166 41.977 40.800 0.018 0.000 1.207 38 D HN -0.056 nan 8.370 nan 0.000 0.558 39 L N 0.996 122.243 121.223 0.040 0.000 2.265 39 L HA -0.138 4.210 4.340 0.014 0.000 0.215 39 L C 1.975 178.880 176.870 0.060 0.000 1.117 39 L CA 0.906 55.780 54.840 0.058 0.000 0.782 39 L CB -0.266 41.835 42.059 0.070 0.000 0.914 39 L HN 0.354 nan 8.230 nan 0.000 0.441 40 K N -0.309 120.118 120.400 0.044 0.000 2.360 40 K HA -0.155 4.173 4.320 0.014 0.000 0.201 40 K C 1.793 178.417 176.600 0.041 0.000 1.046 40 K CA 1.740 58.051 56.287 0.040 0.000 0.940 40 K CB -0.206 32.312 32.500 0.029 0.000 0.748 40 K HN 0.465 nan 8.250 nan 0.000 0.465 41 T N -1.921 112.655 114.554 0.036 0.000 3.086 41 T HA -0.017 4.342 4.350 0.014 0.000 0.250 41 T C 1.485 176.202 174.700 0.028 0.000 1.074 41 T CA -0.237 61.879 62.100 0.027 0.000 0.988 41 T CB 0.123 68.998 68.868 0.011 0.000 0.988 41 T HN 0.293 nan 8.240 nan 0.000 0.530 42 Q N 0.975 120.811 119.800 0.059 0.000 2.515 42 Q HA 0.170 4.519 4.340 0.014 0.000 0.212 42 Q C 2.073 178.156 176.000 0.138 0.000 0.970 42 Q CA 0.818 56.665 55.803 0.073 0.000 0.941 42 Q CB -0.731 28.107 28.738 0.166 0.000 0.998 42 Q HN 0.501 nan 8.270 nan 0.000 0.518 43 G N 2.011 110.885 108.800 0.123 0.000 2.480 43 G HA2 -0.285 3.683 3.960 0.014 0.000 0.216 43 G HA3 -0.285 3.683 3.960 0.014 0.000 0.216 43 G C 1.473 176.430 174.900 0.094 0.000 1.200 43 G CA 0.787 45.970 45.100 0.138 0.000 0.782 43 G HN 0.322 nan 8.290 nan 0.000 0.554 44 R N -0.444 120.070 120.500 0.024 0.000 2.119 44 R HA -0.068 4.281 4.340 0.014 0.000 0.246 44 R C 2.503 178.758 176.300 -0.075 0.000 1.146 44 R CA 1.312 57.400 56.100 -0.022 0.000 0.962 44 R CB -0.559 29.716 30.300 -0.042 0.000 0.863 44 R HN 0.332 nan 8.270 nan 0.000 0.442 45 L N -0.231 120.906 121.223 -0.144 0.000 2.046 45 L HA -0.191 4.157 4.340 0.014 0.000 0.208 45 L C 1.532 178.217 176.870 -0.309 0.000 1.077 45 L CA 1.919 56.583 54.840 -0.293 0.000 0.747 45 L CB -0.691 41.122 42.059 -0.410 0.000 0.896 45 L HN 0.330 nan 8.230 nan 0.000 0.432 46 W N 0.601 121.874 121.300 -0.046 0.000 2.436 46 W HA -0.145 4.525 4.660 0.016 0.000 0.284 46 W C 2.580 179.077 176.519 -0.037 0.000 1.225 46 W CA 0.800 58.121 57.345 -0.039 0.000 1.271 46 W CB 0.009 29.451 29.460 -0.030 0.000 1.114 46 W HN 0.281 nan 8.180 nan 0.000 0.559 47 E N 0.700 121.005 120.200 0.176 0.000 2.106 47 E HA -0.196 4.163 4.350 0.014 0.000 0.192 47 E C 2.227 178.853 176.600 0.044 0.000 0.984 47 E CA 1.422 57.878 56.400 0.093 0.000 0.806 47 E CB -0.169 29.563 29.700 0.054 0.000 0.750 47 E HN 0.165 nan 8.360 nan 0.000 0.458 48 A N 1.245 124.060 122.820 -0.009 0.000 1.897 48 A HA 0.001 4.330 4.320 0.014 0.000 0.215 48 A C 2.419 179.982 177.584 -0.034 0.000 1.181 48 A CA 1.521 53.524 52.037 -0.057 0.000 0.620 48 A CB -0.737 18.174 19.000 -0.148 0.000 0.821 48 A HN 0.407 nan 8.150 nan 0.000 0.443 49 A N -0.112 122.694 122.820 -0.023 0.000 1.908 49 A HA -0.194 4.135 4.320 0.014 0.000 0.218 49 A C 2.197 179.828 177.584 0.078 0.000 1.181 49 A CA 2.189 54.236 52.037 0.015 0.000 0.627 49 A CB -0.432 18.602 19.000 0.057 0.000 0.818 49 A HN 0.472 nan 8.150 nan 0.000 0.445 50 R N -0.094 120.472 120.500 0.110 0.000 2.092 50 R HA 0.044 4.393 4.340 0.014 0.000 0.231 50 R C 2.142 178.470 176.300 0.046 0.000 1.119 50 R CA 1.669 57.820 56.100 0.084 0.000 0.970 50 R CB -0.704 29.647 30.300 0.085 0.000 0.864 50 R HN 0.389 nan 8.270 nan 0.000 0.440 51 A N 0.090 122.930 122.820 0.033 0.000 1.972 51 A HA -0.065 4.264 4.320 0.014 0.000 0.219 51 A C 1.936 179.530 177.584 0.017 0.000 1.169 51 A CA 1.311 53.359 52.037 0.019 0.000 0.635 51 A CB -0.362 18.644 19.000 0.010 0.000 0.810 51 A HN 0.366 nan 8.150 nan 0.000 0.446 52 L N -1.645 119.586 121.223 0.014 0.000 2.607 52 L HA 0.314 4.663 4.340 0.014 0.000 0.228 52 L C 1.161 178.043 176.870 0.020 0.000 1.123 52 L CA 0.267 55.115 54.840 0.013 0.000 0.890 52 L CB -0.158 41.903 42.059 0.003 0.000 1.103 52 L HN 0.465 nan 8.230 nan 0.000 0.468 53 A N -0.100 122.738 122.820 0.029 0.000 2.416 53 A HA -0.215 4.113 4.320 0.014 0.000 0.293 53 A C 0.391 177.996 177.584 0.036 0.000 1.452 53 A CA 0.153 52.211 52.037 0.034 0.000 0.738 53 A CB -2.613 16.402 19.000 0.026 0.000 1.123 53 A HN 0.411 nan 8.150 nan 0.000 0.389 54 C N 3.156 122.484 119.300 0.045 0.000 2.632 54 C HA 0.515 4.983 4.460 0.014 0.000 0.415 54 C C -0.694 174.328 174.990 0.053 0.000 1.332 54 C CA -0.444 58.600 59.018 0.043 0.000 1.874 54 C CB -0.007 27.754 27.740 0.035 0.000 2.596 54 C HN 0.773 nan 8.230 nan 0.000 0.590 55 P HA 0.122 nan 4.420 nan 0.000 0.267 55 P C -2.622 174.705 177.300 0.045 0.000 1.200 55 P CA -0.780 62.341 63.100 0.035 0.000 0.772 55 P CB -0.387 31.327 31.700 0.024 0.000 0.855 56 P HA 0.060 nan 4.420 nan 0.000 0.261 56 P C 1.048 178.368 177.300 0.034 0.000 1.183 56 P CA 1.496 64.619 63.100 0.038 0.000 0.761 56 P CB -0.194 31.515 31.700 0.014 0.000 0.785 57 G N 2.566 111.394 108.800 0.047 0.000 2.175 57 G HA2 -0.277 3.691 3.960 0.014 0.000 0.244 57 G HA3 -0.277 3.691 3.960 0.014 0.000 0.244 57 G C 0.974 175.873 174.900 -0.001 0.000 0.982 57 G CA 0.404 45.517 45.100 0.022 0.000 0.641 57 G HN 0.586 nan 8.290 nan 0.000 0.527 58 S N -1.022 114.685 115.700 0.012 0.000 2.548 58 S HA 0.593 5.071 4.470 0.014 0.000 0.215 58 S C 0.625 175.192 174.600 -0.055 0.000 0.976 58 S CA 0.631 58.827 58.200 -0.007 0.000 0.908 58 S CB 0.639 63.852 63.200 0.020 0.000 0.781 58 S HN 1.243 nan 8.310 nan 0.000 0.519 59 L N 1.441 122.635 121.223 -0.049 0.000 2.470 59 L HA 0.590 4.939 4.340 0.014 0.000 0.268 59 L C -1.880 174.956 176.870 -0.057 0.000 0.964 59 L CA -0.305 54.462 54.840 -0.121 0.000 0.839 59 L CB 1.848 43.805 42.059 -0.171 0.000 1.276 59 L HN -0.021 nan 8.230 nan 0.000 0.403 60 E N 2.663 122.748 120.200 -0.192 0.000 2.248 60 E HA 0.447 4.806 4.350 0.014 0.000 0.267 60 E C -0.864 175.725 176.600 -0.017 0.000 0.877 60 E CA -0.478 55.886 56.400 -0.061 0.000 0.759 60 E CB 2.371 31.945 29.700 -0.209 0.000 1.182 60 E HN 0.634 nan 8.360 nan 0.000 0.418 61 T N -0.140 114.488 114.554 0.124 0.000 2.829 61 T HA 0.696 5.055 4.350 0.014 0.000 0.282 61 T C -0.166 174.620 174.700 0.144 0.000 0.990 61 T CA -0.779 61.373 62.100 0.088 0.000 1.028 61 T CB 0.754 69.690 68.868 0.113 0.000 0.951 61 T HN 0.077 nan 8.240 nan 0.000 0.460 62 L N 2.232 123.527 121.223 0.121 0.000 2.381 62 L HA 0.478 4.826 4.340 0.014 0.000 0.268 62 L C -0.155 176.763 176.870 0.080 0.000 0.997 62 L CA -0.689 54.225 54.840 0.124 0.000 0.818 62 L CB 2.212 44.362 42.059 0.151 0.000 1.310 62 L HN 0.714 nan 8.230 nan 0.000 0.416 63 Q N 3.286 123.129 119.800 0.071 0.000 2.279 63 Q HA 0.497 4.846 4.340 0.014 0.000 0.256 63 Q C -1.677 174.352 176.000 0.048 0.000 0.937 63 Q CA -0.460 55.374 55.803 0.052 0.000 0.933 63 Q CB 1.307 30.074 28.738 0.048 0.000 1.189 63 Q HN 0.544 nan 8.270 nan 0.000 0.417 64 L N 4.594 125.840 121.223 0.039 0.000 2.528 64 L HA 0.453 4.801 4.340 0.014 0.000 0.267 64 L C -1.793 175.095 176.870 0.031 0.000 0.961 64 L CA -0.511 54.354 54.840 0.040 0.000 0.866 64 L CB 2.028 44.115 42.059 0.048 0.000 1.248 64 L HN 0.436 nan 8.230 nan 0.000 0.404 65 D N 3.347 123.765 120.400 0.029 0.000 2.412 65 D HA 0.254 4.903 4.640 0.014 0.000 0.224 65 D C 1.239 177.555 176.300 0.026 0.000 1.093 65 D CA -0.048 53.966 54.000 0.023 0.000 0.850 65 D CB 1.554 42.365 40.800 0.019 0.000 1.046 65 D HN 0.491 nan 8.370 nan 0.000 0.507 66 V N 2.618 122.547 119.914 0.026 0.000 3.186 66 V HA -0.086 4.042 4.120 0.014 0.000 0.270 66 V C 1.767 177.875 176.094 0.023 0.000 1.149 66 V CA 1.068 63.385 62.300 0.029 0.000 1.160 66 V CB -0.653 31.187 31.823 0.028 0.000 0.758 66 V HN 0.402 nan 8.190 nan 0.000 0.516 67 R N 0.534 121.045 120.500 0.018 0.000 2.240 67 R HA 0.121 4.469 4.340 0.014 0.000 0.203 67 R C 0.379 176.687 176.300 0.014 0.000 1.011 67 R CA 0.815 56.924 56.100 0.015 0.000 1.007 67 R CB 0.033 30.341 30.300 0.013 0.000 0.911 67 R HN 0.616 nan 8.270 nan 0.000 0.468 68 D N -0.599 119.810 120.400 0.015 0.000 2.408 68 D HA 0.056 4.705 4.640 0.014 0.000 0.243 68 D C 0.747 177.055 176.300 0.012 0.000 1.075 68 D CA -0.346 53.661 54.000 0.012 0.000 0.832 68 D CB 1.634 42.441 40.800 0.012 0.000 1.162 68 D HN -0.057 nan 8.370 nan 0.000 0.515 69 S N 3.648 119.351 115.700 0.006 0.000 2.402 69 S HA -0.155 4.323 4.470 0.014 0.000 0.229 69 S C 1.569 176.166 174.600 -0.005 0.000 1.021 69 S CA 0.642 58.842 58.200 -0.000 0.000 0.974 69 S CB -0.153 63.042 63.200 -0.008 0.000 0.800 69 S HN 0.492 nan 8.310 nan 0.000 0.484 70 K N 1.150 121.548 120.400 -0.003 0.000 2.057 70 K HA -0.038 4.290 4.320 0.014 0.000 0.207 70 K C 2.575 179.176 176.600 0.001 0.000 1.049 70 K CA 1.362 57.646 56.287 -0.004 0.000 0.931 70 K CB -0.418 32.081 32.500 -0.001 0.000 0.714 70 K HN 0.418 nan 8.250 nan 0.000 0.440 71 S N 0.539 116.245 115.700 0.010 0.000 2.368 71 S HA -0.099 4.380 4.470 0.014 0.000 0.224 71 S C 2.018 176.635 174.600 0.029 0.000 1.029 71 S CA 0.974 59.187 58.200 0.020 0.000 0.988 71 S CB -0.126 63.088 63.200 0.024 0.000 0.838 71 S HN 0.076 nan 8.310 nan 0.000 0.462 72 V N 2.253 122.185 119.914 0.031 0.000 2.287 72 V HA -0.166 3.963 4.120 0.014 0.000 0.248 72 V C 2.851 178.954 176.094 0.016 0.000 1.053 72 V CA 1.864 64.196 62.300 0.053 0.000 1.027 72 V CB -1.444 30.409 31.823 0.050 0.000 0.646 72 V HN 0.597 nan 8.190 nan 0.000 0.447 73 A N 0.053 122.856 122.820 -0.029 0.000 1.877 73 A HA -0.095 4.234 4.320 0.014 0.000 0.216 73 A C 2.459 180.017 177.584 -0.045 0.000 1.186 73 A CA 2.141 54.135 52.037 -0.071 0.000 0.620 73 A CB -0.889 18.073 19.000 -0.063 0.000 0.822 73 A HN 0.579 nan 8.150 nan 0.000 0.443 74 A N 0.073 122.885 122.820 -0.013 0.000 1.865 74 A HA 0.059 4.388 4.320 0.014 0.000 0.217 74 A C 2.562 180.153 177.584 0.011 0.000 1.191 74 A CA 2.593 54.630 52.037 -0.001 0.000 0.623 74 A CB -1.292 17.714 19.000 0.011 0.000 0.826 74 A HN 1.223 nan 8.150 nan 0.000 0.444 75 A N 0.896 123.737 122.820 0.035 0.000 1.884 75 A HA -0.288 4.040 4.320 0.014 0.000 0.219 75 A C 2.179 179.797 177.584 0.056 0.000 1.197 75 A CA 2.570 54.643 52.037 0.061 0.000 0.637 75 A CB -0.668 18.396 19.000 0.108 0.000 0.827 75 A HN 0.770 nan 8.150 nan 0.000 0.450 76 R N -0.814 119.729 120.500 0.073 0.000 2.237 76 R HA 0.003 4.352 4.340 0.014 0.000 0.219 76 R C 1.404 177.684 176.300 -0.033 0.000 1.080 76 R CA 1.528 57.654 56.100 0.043 0.000 0.995 76 R CB -0.357 29.817 30.300 -0.209 0.000 0.875 76 R HN 0.384 nan 8.270 nan 0.000 0.462 77 E N 1.008 121.187 120.200 -0.034 0.000 2.347 77 E HA -0.017 4.341 4.350 0.014 0.000 0.196 77 E C 1.328 177.919 176.600 -0.015 0.000 1.008 77 E CA 0.812 57.196 56.400 -0.027 0.000 0.852 77 E CB 0.157 29.845 29.700 -0.019 0.000 0.783 77 E HN 0.388 nan 8.360 nan 0.000 0.505 78 R N -0.582 119.907 120.500 -0.019 0.000 2.317 78 R HA 0.149 4.498 4.340 0.014 0.000 0.208 78 R C -0.152 176.111 176.300 -0.061 0.000 0.914 78 R CA -0.020 56.078 56.100 -0.003 0.000 1.060 78 R CB 0.688 31.009 30.300 0.035 0.000 1.015 78 R HN -0.084 nan 8.270 nan 0.000 0.498 79 V N 2.239 122.050 119.914 -0.171 0.000 2.313 79 V HA -0.015 4.113 4.120 0.014 0.000 0.252 79 V C 1.108 177.175 176.094 -0.045 0.000 1.112 79 V CA 0.378 62.497 62.300 -0.302 0.000 0.984 79 V CB 0.646 32.256 31.823 -0.355 0.000 1.157 79 V HN 0.330 nan 8.190 nan 0.000 0.493 80 T N 3.336 117.933 114.554 0.070 0.000 2.653 80 T HA -0.251 4.108 4.350 0.014 0.000 0.268 80 T C 1.665 176.413 174.700 0.081 0.000 1.035 80 T CA 1.968 64.123 62.100 0.093 0.000 1.154 80 T CB -0.105 68.846 68.868 0.139 0.000 0.862 80 T HN 0.676 nan 8.240 nan 0.000 0.441 81 E N 0.602 120.868 120.200 0.111 0.000 2.396 81 E HA 0.128 4.486 4.350 0.014 0.000 0.200 81 E C 1.551 178.189 176.600 0.063 0.000 1.023 81 E CA 0.587 57.043 56.400 0.093 0.000 0.857 81 E CB -0.843 28.929 29.700 0.122 0.000 0.775 81 E HN 0.592 nan 8.360 nan 0.000 0.525 82 G N 0.910 109.737 108.800 0.045 0.000 2.321 82 G HA2 -0.385 3.583 3.960 0.014 0.000 0.287 82 G HA3 -0.385 3.583 3.960 0.014 0.000 0.287 82 G C 0.151 175.078 174.900 0.046 0.000 1.018 82 G CA 0.888 46.008 45.100 0.033 0.000 0.855 82 G HN 0.289 nan 8.290 nan 0.000 0.507 83 R N -1.809 118.728 120.500 0.062 0.000 2.664 83 R HA 0.554 4.902 4.340 0.014 0.000 0.266 83 R C -1.709 174.646 176.300 0.091 0.000 1.046 83 R CA -0.701 55.447 56.100 0.080 0.000 0.885 83 R CB 1.721 32.065 30.300 0.073 0.000 1.254 83 R HN 0.295 nan 8.270 nan 0.000 0.465 84 V N 3.374 123.350 119.914 0.104 0.000 2.524 84 V HA 0.231 4.360 4.120 0.014 0.000 0.297 84 V C -0.246 175.892 176.094 0.073 0.000 1.035 84 V CA -0.530 61.812 62.300 0.070 0.000 0.867 84 V CB 1.779 33.611 31.823 0.016 0.000 1.004 84 V HN 0.865 nan 8.190 nan 0.000 0.426 85 D N 2.461 122.908 120.400 0.079 0.000 2.240 85 D HA 0.085 4.733 4.640 0.014 0.000 0.206 85 D C 0.208 176.554 176.300 0.077 0.000 0.963 85 D CA 1.235 55.288 54.000 0.088 0.000 0.863 85 D CB 1.370 42.236 40.800 0.110 0.000 0.973 85 D HN 0.340 nan 8.370 nan 0.000 0.501 86 V N 1.981 121.926 119.914 0.052 0.000 2.577 86 V HA 0.280 4.408 4.120 0.014 0.000 0.303 86 V C -0.820 175.250 176.094 -0.040 0.000 1.042 86 V CA -0.892 61.422 62.300 0.024 0.000 0.872 86 V CB 2.588 34.428 31.823 0.028 0.000 0.998 86 V HN -0.049 nan 8.190 nan 0.000 0.423 87 L N 6.396 127.583 121.223 -0.059 0.000 2.305 87 L HA 0.745 5.093 4.340 0.014 0.000 0.284 87 L C -0.627 176.200 176.870 -0.071 0.000 1.013 87 L CA -0.055 54.704 54.840 -0.136 0.000 0.819 87 L CB 1.785 43.739 42.059 -0.174 0.000 1.227 87 L HN 0.454 nan 8.230 nan 0.000 0.417 88 V N 4.944 124.810 119.914 -0.081 0.000 2.313 88 V HA 0.245 4.373 4.120 0.014 0.000 0.278 88 V C -0.269 175.807 176.094 -0.030 0.000 1.017 88 V CA -0.528 61.758 62.300 -0.024 0.000 0.823 88 V CB 1.030 32.822 31.823 -0.052 0.000 1.010 88 V HN 0.865 nan 8.190 nan 0.000 0.443 89 C N 4.780 124.085 119.300 0.009 0.000 2.218 89 C HA 0.227 4.695 4.460 0.014 0.000 0.353 89 C C 1.622 176.635 174.990 0.038 0.000 1.070 89 C CA -0.229 58.795 59.018 0.010 0.000 1.497 89 C CB -1.406 26.344 27.740 0.017 0.000 1.951 89 C HN 1.004 nan 8.230 nan 0.000 0.493 90 N N 1.808 120.518 118.700 0.017 0.000 2.516 90 N HA 0.143 4.892 4.740 0.014 0.000 0.197 90 N C 0.969 176.494 175.510 0.025 0.000 1.064 90 N CA 0.295 53.362 53.050 0.028 0.000 0.866 90 N CB 0.033 38.502 38.487 -0.029 0.000 1.255 90 N HN 0.655 nan 8.380 nan 0.000 0.447 91 A N 0.032 122.857 122.820 0.008 0.000 2.591 91 A HA 0.442 4.770 4.320 0.014 0.000 0.244 91 A C 0.530 178.131 177.584 0.028 0.000 1.031 91 A CA 0.963 53.007 52.037 0.010 0.000 0.767 91 A CB -0.819 18.184 19.000 0.005 0.000 0.942 91 A HN 0.468 nan 8.150 nan 0.000 0.514 92 G N 1.136 109.956 108.800 0.032 0.000 2.702 92 G HA2 0.646 4.614 3.960 0.014 0.000 0.296 92 G HA3 0.646 4.614 3.960 0.014 0.000 0.296 92 G C -1.224 173.701 174.900 0.041 0.000 1.463 92 G CA -0.145 44.991 45.100 0.060 0.000 0.890 92 G HN 1.892 nan 8.290 nan 0.000 0.534 93 L N -0.081 121.174 121.223 0.053 0.000 2.388 93 L HA 1.034 5.382 4.340 0.014 0.000 0.264 93 L C 0.337 177.218 176.870 0.018 0.000 0.998 93 L CA -0.768 54.047 54.840 -0.041 0.000 0.817 93 L CB 1.795 43.809 42.059 -0.075 0.000 1.338 93 L HN 0.886 nan 8.230 nan 0.000 0.414 94 G N 1.430 110.094 108.800 -0.226 0.000 2.521 94 G HA2 0.765 4.733 3.960 0.014 0.000 0.323 94 G HA3 0.765 4.733 3.960 0.014 0.000 0.323 94 G C -1.476 173.405 174.900 -0.031 0.000 1.211 94 G CA -0.878 44.114 45.100 -0.181 0.000 0.979 94 G HN 0.803 nan 8.290 nan 0.000 0.490 95 L N -0.074 121.227 121.223 0.130 0.000 2.588 95 L HA 0.496 4.844 4.340 0.014 0.000 0.263 95 L C -1.792 175.217 176.870 0.233 0.000 0.935 95 L CA -0.733 54.223 54.840 0.194 0.000 0.891 95 L CB 2.203 44.362 42.059 0.166 0.000 1.318 95 L HN 0.482 nan 8.230 nan 0.000 0.409 96 L N 4.009 125.390 121.223 0.263 0.000 2.436 96 L HA 1.022 5.371 4.340 0.014 0.000 0.268 96 L C -0.375 176.618 176.870 0.205 0.000 0.974 96 L CA 0.331 55.329 54.840 0.264 0.000 0.826 96 L CB 2.016 44.263 42.059 0.314 0.000 1.291 96 L HN 0.666 nan 8.230 nan 0.000 0.406 97 G N 3.439 112.256 108.800 0.029 0.000 2.353 97 G HA2 0.188 4.156 3.960 0.014 0.000 0.308 97 G HA3 0.188 4.156 3.960 0.014 0.000 0.308 97 G C -3.383 171.432 174.900 -0.142 0.000 1.418 97 G CA -0.940 43.957 45.100 -0.339 0.000 0.966 97 G HN 0.414 nan 8.290 nan 0.000 0.638 98 P HA 0.192 nan 4.420 nan 0.000 0.265 98 P C 1.544 178.842 177.300 -0.002 0.000 1.193 98 P CA -0.470 62.660 63.100 0.051 0.000 0.765 98 P CB 0.816 32.569 31.700 0.090 0.000 0.823 99 L N 3.352 124.558 121.223 -0.028 0.000 2.021 99 L HA -0.240 4.108 4.340 0.014 0.000 0.215 99 L C 2.211 179.080 176.870 -0.001 0.000 1.074 99 L CA 2.001 56.829 54.840 -0.019 0.000 0.760 99 L CB -0.464 41.571 42.059 -0.039 0.000 0.889 99 L HN 0.556 nan 8.230 nan 0.000 0.433 100 E N 0.009 120.210 120.200 0.003 0.000 2.265 100 E HA -0.207 4.152 4.350 0.014 0.000 0.196 100 E C 1.683 178.296 176.600 0.021 0.000 0.996 100 E CA 1.283 57.690 56.400 0.012 0.000 0.832 100 E CB -0.196 29.513 29.700 0.016 0.000 0.756 100 E HN 0.510 nan 8.360 nan 0.000 0.491 101 A N 0.740 123.576 122.820 0.026 0.000 2.218 101 A HA 0.175 4.504 4.320 0.014 0.000 0.209 101 A C 0.795 178.401 177.584 0.037 0.000 1.168 101 A CA -0.162 51.895 52.037 0.035 0.000 0.804 101 A CB 0.008 19.034 19.000 0.044 0.000 0.834 101 A HN 0.096 nan 8.150 nan 0.000 0.482 102 L N 0.672 121.913 121.223 0.031 0.000 2.319 102 L HA 0.468 4.817 4.340 0.014 0.000 0.280 102 L C 1.006 177.896 176.870 0.033 0.000 1.099 102 L CA -0.299 54.564 54.840 0.038 0.000 0.828 102 L CB 0.563 42.645 42.059 0.038 0.000 1.150 102 L HN 0.202 nan 8.230 nan 0.000 0.442 103 G N 1.700 110.522 108.800 0.037 0.000 2.432 103 G HA2 0.124 4.092 3.960 0.014 0.000 0.257 103 G HA3 0.124 4.092 3.960 0.014 0.000 0.257 103 G C 0.760 175.676 174.900 0.026 0.000 1.238 103 G CA -0.348 44.770 45.100 0.030 0.000 0.838 103 G HN 0.820 nan 8.290 nan 0.000 0.547 104 E N 0.871 121.083 120.200 0.020 0.000 2.130 104 E HA -0.181 4.178 4.350 0.014 0.000 0.196 104 E C 1.245 177.856 176.600 0.018 0.000 0.998 104 E CA 1.565 57.975 56.400 0.017 0.000 0.806 104 E CB 0.108 29.815 29.700 0.012 0.000 0.738 104 E HN 0.609 nan 8.360 nan 0.000 0.459 105 D N -0.019 120.393 120.400 0.019 0.000 2.178 105 D HA -0.116 4.533 4.640 0.014 0.000 0.202 105 D C 1.783 178.096 176.300 0.022 0.000 0.974 105 D CA 1.075 55.086 54.000 0.019 0.000 0.841 105 D CB -0.104 40.707 40.800 0.018 0.000 0.953 105 D HN 0.256 nan 8.370 nan 0.000 0.478 106 A N 0.977 123.814 122.820 0.028 0.000 1.897 106 A HA -0.067 4.261 4.320 0.014 0.000 0.215 106 A C 2.536 180.142 177.584 0.036 0.000 1.181 106 A CA 0.717 52.774 52.037 0.034 0.000 0.620 106 A CB -0.652 18.375 19.000 0.043 0.000 0.821 106 A HN 0.108 nan 8.150 nan 0.000 0.443 107 V N -0.029 119.905 119.914 0.035 0.000 2.407 107 V HA -0.239 3.890 4.120 0.014 0.000 0.248 107 V C 3.016 179.127 176.094 0.027 0.000 1.055 107 V CA 1.852 64.173 62.300 0.034 0.000 1.049 107 V CB -1.084 30.755 31.823 0.025 0.000 0.662 107 V HN 0.606 nan 8.190 nan 0.000 0.455 108 A N -0.335 122.498 122.820 0.022 0.000 1.898 108 A HA -0.178 4.150 4.320 0.014 0.000 0.216 108 A C 2.478 180.073 177.584 0.018 0.000 1.181 108 A CA 2.108 54.156 52.037 0.017 0.000 0.620 108 A CB -0.637 18.371 19.000 0.014 0.000 0.819 108 A HN 0.520 nan 8.150 nan 0.000 0.442 109 S N -0.246 115.466 115.700 0.020 0.000 2.382 109 S HA -0.127 4.351 4.470 0.014 0.000 0.228 109 S C 1.867 176.481 174.600 0.023 0.000 1.027 109 S CA 1.390 59.601 58.200 0.019 0.000 0.991 109 S CB -0.504 62.706 63.200 0.016 0.000 0.823 109 S HN 0.338 nan 8.310 nan 0.000 0.469 110 V N 2.018 121.951 119.914 0.032 0.000 2.295 110 V HA -0.132 3.997 4.120 0.014 0.000 0.246 110 V C 2.262 178.378 176.094 0.037 0.000 1.049 110 V CA 1.321 63.649 62.300 0.047 0.000 1.024 110 V CB -0.632 31.236 31.823 0.075 0.000 0.648 110 V HN 0.352 nan 8.190 nan 0.000 0.447 111 L N -0.029 121.210 121.223 0.027 0.000 2.072 111 L HA -0.109 4.239 4.340 0.014 0.000 0.205 111 L C 2.318 179.197 176.870 0.015 0.000 1.079 111 L CA 1.971 56.821 54.840 0.017 0.000 0.752 111 L CB -1.536 40.530 42.059 0.012 0.000 0.906 111 L HN 0.407 nan 8.230 nan 0.000 0.436 112 D N -0.445 119.965 120.400 0.016 0.000 2.104 112 D HA -0.154 4.495 4.640 0.014 0.000 0.194 112 D C 2.131 178.440 176.300 0.015 0.000 0.994 112 D CA 1.297 55.305 54.000 0.014 0.000 0.830 112 D CB 0.334 41.141 40.800 0.013 0.000 0.959 112 D HN 0.106 nan 8.370 nan 0.000 0.452 113 V N 0.551 120.475 119.914 0.018 0.000 2.331 113 V HA -0.106 4.022 4.120 0.014 0.000 0.242 113 V C 2.149 178.256 176.094 0.021 0.000 1.034 113 V CA 1.445 63.756 62.300 0.018 0.000 1.027 113 V CB -0.615 31.218 31.823 0.016 0.000 0.667 113 V HN 0.132 nan 8.190 nan 0.000 0.457 114 N N 0.473 119.188 118.700 0.025 0.000 2.106 114 N HA -0.112 4.636 4.740 0.014 0.000 0.188 114 N C 1.611 177.128 175.510 0.012 0.000 1.029 114 N CA 1.662 54.725 53.050 0.023 0.000 0.848 114 N CB -0.483 38.018 38.487 0.023 0.000 1.007 114 N HN 0.369 nan 8.380 nan 0.000 0.423 115 V N -0.132 119.787 119.914 0.009 0.000 2.391 115 V HA 0.003 4.131 4.120 0.014 0.000 0.237 115 V C 2.343 178.442 176.094 0.009 0.000 1.046 115 V CA 0.684 62.987 62.300 0.006 0.000 1.053 115 V CB -0.717 31.107 31.823 0.003 0.000 0.704 115 V HN -0.007 nan 8.190 nan 0.000 0.475 116 V N 1.628 121.547 119.914 0.010 0.000 2.343 116 V HA -0.175 3.953 4.120 0.014 0.000 0.247 116 V C 2.721 178.824 176.094 0.015 0.000 1.051 116 V CA 2.299 64.605 62.300 0.010 0.000 1.036 116 V CB -1.647 30.181 31.823 0.008 0.000 0.654 116 V HN 0.617 nan 8.190 nan 0.000 0.451 117 G N -0.359 108.452 108.800 0.018 0.000 2.442 117 G HA2 -0.255 3.714 3.960 0.014 0.000 0.219 117 G HA3 -0.255 3.714 3.960 0.014 0.000 0.219 117 G C 1.667 176.585 174.900 0.029 0.000 1.141 117 G CA 1.613 46.727 45.100 0.024 0.000 0.763 117 G HN 0.481 nan 8.290 nan 0.000 0.554 118 T N 0.502 115.071 114.554 0.024 0.000 2.904 118 T HA -0.041 4.318 4.350 0.014 0.000 0.267 118 T C 2.531 177.248 174.700 0.029 0.000 1.059 118 T CA 0.939 63.054 62.100 0.026 0.000 1.137 118 T CB -0.065 68.813 68.868 0.017 0.000 0.879 118 T HN 0.080 nan 8.240 nan 0.000 0.467 119 V N 1.557 121.483 119.914 0.020 0.000 2.358 119 V HA -0.150 3.979 4.120 0.014 0.000 0.246 119 V C 2.611 178.720 176.094 0.025 0.000 1.047 119 V CA 1.532 63.842 62.300 0.016 0.000 1.035 119 V CB -0.496 31.331 31.823 0.007 0.000 0.658 119 V HN 0.394 nan 8.190 nan 0.000 0.452 120 R N -0.721 119.797 120.500 0.029 0.000 2.083 120 R HA -0.158 4.190 4.340 0.014 0.000 0.237 120 R C 2.325 178.666 176.300 0.067 0.000 1.137 120 R CA 1.530 57.650 56.100 0.033 0.000 0.951 120 R CB -0.388 29.931 30.300 0.032 0.000 0.851 120 R HN 0.363 nan 8.270 nan 0.000 0.434 121 M N 0.528 120.192 119.600 0.106 0.000 2.117 121 M HA -0.121 4.367 4.480 0.014 0.000 0.262 121 M C 2.338 178.785 176.300 0.244 0.000 1.065 121 M CA 1.522 56.953 55.300 0.218 0.000 1.114 121 M CB -0.796 31.890 32.600 0.143 0.000 1.361 121 M HN 0.176 nan 8.290 nan 0.000 0.408 122 L N -0.491 120.806 121.223 0.122 0.000 2.093 122 L HA -0.226 4.122 4.340 0.014 0.000 0.208 122 L C 2.576 179.480 176.870 0.057 0.000 1.085 122 L CA 1.131 56.025 54.840 0.091 0.000 0.755 122 L CB -0.621 41.461 42.059 0.038 0.000 0.904 122 L HN 0.397 nan 8.230 nan 0.000 0.435 123 Q N -0.244 119.572 119.800 0.025 0.000 2.084 123 Q HA -0.176 4.172 4.340 0.014 0.000 0.202 123 Q C 2.403 178.367 176.000 -0.060 0.000 0.978 123 Q CA 1.631 57.423 55.803 -0.018 0.000 0.844 123 Q CB -0.212 28.512 28.738 -0.023 0.000 0.898 123 Q HN 0.553 nan 8.270 nan 0.000 0.426 124 A N -0.241 122.527 122.820 -0.088 0.000 1.968 124 A HA -0.072 4.256 4.320 0.014 0.000 0.217 124 A C 1.462 178.758 177.584 -0.480 0.000 1.169 124 A CA 0.955 52.806 52.037 -0.310 0.000 0.638 124 A CB -0.247 18.494 19.000 -0.432 0.000 0.812 124 A HN 0.305 nan 8.150 nan 0.000 0.446 125 F N -1.172 118.764 119.950 -0.024 0.000 2.678 125 F HA 0.283 4.816 4.527 0.010 0.000 0.291 125 F C 1.807 177.595 175.800 -0.021 0.000 1.123 125 F CA -0.069 57.918 58.000 -0.021 0.000 1.395 125 F CB -0.044 38.945 39.000 -0.018 0.000 1.121 125 F HN 0.055 nan 8.300 nan 0.000 0.592 126 L N 0.507 121.790 121.223 0.099 0.000 2.017 126 L HA -0.126 4.222 4.340 0.014 0.000 0.208 126 L C -0.398 176.476 176.870 0.007 0.000 1.073 126 L CA 1.579 56.442 54.840 0.038 0.000 0.745 126 L CB -1.475 40.578 42.059 -0.010 0.000 0.894 126 L HN 0.045 nan 8.230 nan 0.000 0.432 127 P HA -0.192 nan 4.420 nan 0.000 0.214 127 P C 0.875 178.183 177.300 0.013 0.000 1.169 127 P CA 1.665 64.757 63.100 -0.013 0.000 0.908 127 P CB -0.078 31.602 31.700 -0.032 0.000 0.791 128 D N -0.963 119.445 120.400 0.013 0.000 2.116 128 D HA -0.179 4.470 4.640 0.014 0.000 0.193 128 D C 1.918 178.250 176.300 0.054 0.000 0.998 128 D CA 1.415 55.434 54.000 0.032 0.000 0.836 128 D CB -0.897 39.923 40.800 0.034 0.000 0.951 128 D HN 0.256 nan 8.370 nan 0.000 0.449 129 M N 0.321 119.961 119.600 0.066 0.000 2.159 129 M HA -0.103 4.386 4.480 0.014 0.000 0.263 129 M C 2.107 178.448 176.300 0.070 0.000 1.063 129 M CA 1.193 56.534 55.300 0.068 0.000 1.110 129 M CB -0.172 32.469 32.600 0.068 0.000 1.374 129 M HN -0.070 nan 8.290 nan 0.000 0.411 130 K N 0.454 120.895 120.400 0.067 0.000 2.097 130 K HA -0.147 4.181 4.320 0.014 0.000 0.205 130 K C 2.097 178.789 176.600 0.153 0.000 1.050 130 K CA 1.322 57.689 56.287 0.132 0.000 0.938 130 K CB -0.236 32.312 32.500 0.081 0.000 0.718 130 K HN 0.463 nan 8.250 nan 0.000 0.442 131 R N 1.088 121.644 120.500 0.095 0.000 2.090 131 R HA -0.052 4.296 4.340 0.014 0.000 0.228 131 R C 1.922 178.257 176.300 0.058 0.000 1.110 131 R CA 1.049 57.193 56.100 0.073 0.000 0.973 131 R CB -0.292 30.038 30.300 0.049 0.000 0.869 131 R HN 0.042 nan 8.270 nan 0.000 0.440 132 R N 0.122 120.655 120.500 0.056 0.000 2.148 132 R HA 0.025 4.373 4.340 0.014 0.000 0.227 132 R C 1.049 177.377 176.300 0.047 0.000 1.103 132 R CA 0.988 57.117 56.100 0.047 0.000 0.983 132 R CB -0.109 30.221 30.300 0.051 0.000 0.874 132 R HN 0.648 nan 8.270 nan 0.000 0.451 133 G N 0.928 109.765 108.800 0.062 0.000 2.132 133 G HA2 -0.271 3.698 3.960 0.014 0.000 0.234 133 G HA3 -0.271 3.698 3.960 0.014 0.000 0.234 133 G C -0.077 174.851 174.900 0.047 0.000 0.989 133 G CA 0.274 45.408 45.100 0.056 0.000 0.676 133 G HN 0.542 nan 8.290 nan 0.000 0.522 134 S N -1.696 114.036 115.700 0.052 0.000 2.587 134 S HA 1.008 5.487 4.470 0.014 0.000 0.269 134 S C -0.247 174.391 174.600 0.063 0.000 1.154 134 S CA 0.397 58.628 58.200 0.052 0.000 0.824 134 S CB 2.077 65.319 63.200 0.069 0.000 1.118 134 S HN 2.428 nan 8.310 nan 0.000 0.462 135 G N 0.472 109.319 108.800 0.080 0.000 2.352 135 G HA2 0.465 4.433 3.960 0.014 0.000 0.305 135 G HA3 0.465 4.433 3.960 0.014 0.000 0.305 135 G C -1.855 173.113 174.900 0.112 0.000 1.537 135 G CA -0.936 44.216 45.100 0.088 0.000 0.959 135 G HN 0.814 nan 8.290 nan 0.000 0.668 136 R N -0.452 120.112 120.500 0.108 0.000 2.621 136 R HA 0.759 5.107 4.340 0.014 0.000 0.284 136 R C -1.345 174.998 176.300 0.072 0.000 0.998 136 R CA -0.640 55.534 56.100 0.123 0.000 0.895 136 R CB 2.386 32.764 30.300 0.129 0.000 1.195 136 R HN 0.612 nan 8.270 nan 0.000 0.450 137 V N 5.683 125.639 119.914 0.069 0.000 2.531 137 V HA 0.466 4.594 4.120 0.014 0.000 0.301 137 V C -0.651 175.470 176.094 0.045 0.000 1.034 137 V CA -0.734 61.590 62.300 0.040 0.000 0.865 137 V CB 1.783 33.625 31.823 0.032 0.000 0.995 137 V HN 0.620 nan 8.190 nan 0.000 0.424 138 L N 5.175 126.427 121.223 0.049 0.000 2.341 138 L HA 0.716 5.064 4.340 0.014 0.000 0.278 138 L C -0.850 176.069 176.870 0.081 0.000 1.005 138 L CA -0.831 54.047 54.840 0.063 0.000 0.818 138 L CB 2.176 44.319 42.059 0.139 0.000 1.259 138 L HN 0.365 nan 8.230 nan 0.000 0.418 139 V N 1.187 121.123 119.914 0.036 0.000 2.448 139 V HA 0.298 4.427 4.120 0.014 0.000 0.295 139 V C 0.201 176.319 176.094 0.040 0.000 1.025 139 V CA -0.614 61.711 62.300 0.041 0.000 0.859 139 V CB 1.817 33.641 31.823 0.001 0.000 0.988 139 V HN 0.712 nan 8.190 nan 0.000 0.431 140 T N 4.694 119.322 114.554 0.123 0.000 2.738 140 T HA 0.420 4.778 4.350 0.014 0.000 0.293 140 T C 0.737 175.470 174.700 0.055 0.000 0.913 140 T CA 0.391 62.587 62.100 0.159 0.000 1.103 140 T CB 0.759 69.775 68.868 0.246 0.000 0.880 140 T HN 0.951 nan 8.240 nan 0.000 0.526 141 G N 1.785 110.579 108.800 -0.010 0.000 2.641 141 G HA2 0.692 4.661 3.960 0.014 0.000 0.239 141 G HA3 0.692 4.661 3.960 0.014 0.000 0.239 141 G C -0.426 174.479 174.900 0.009 0.000 1.402 141 G CA -0.533 44.545 45.100 -0.038 0.000 1.046 141 G HN 0.796 nan 8.290 nan 0.000 0.565 142 S N -2.871 112.821 115.700 -0.013 0.000 2.597 142 S HA 0.209 4.688 4.470 0.014 0.000 0.274 142 S C 0.650 175.248 174.600 -0.003 0.000 1.132 142 S CA 0.220 58.444 58.200 0.039 0.000 0.835 142 S CB 1.030 64.302 63.200 0.121 0.000 1.092 142 S HN 1.541 nan 8.310 nan 0.000 0.457 143 V N 1.491 121.398 119.914 -0.011 0.000 3.141 143 V HA 0.320 4.448 4.120 0.014 0.000 0.265 143 V C 1.853 177.927 176.094 -0.033 0.000 1.126 143 V CA 1.929 64.194 62.300 -0.059 0.000 1.141 143 V CB -1.102 30.582 31.823 -0.230 0.000 0.743 143 V HN 1.026 nan 8.190 nan 0.000 0.492 144 G N 0.447 109.276 108.800 0.048 0.000 2.848 144 G HA2 0.163 4.131 3.960 0.014 0.000 0.208 144 G HA3 0.163 4.131 3.960 0.014 0.000 0.208 144 G C 1.233 176.180 174.900 0.077 0.000 1.152 144 G CA 0.519 45.703 45.100 0.140 0.000 0.789 144 G HN 0.732 nan 8.290 nan 0.000 0.531 145 G N -0.022 108.710 108.800 -0.112 0.000 3.020 145 G HA2 0.232 4.201 3.960 0.014 0.000 0.217 145 G HA3 0.232 4.201 3.960 0.014 0.000 0.217 145 G C 1.322 175.722 174.900 -0.833 0.000 1.144 145 G CA -0.077 44.813 45.100 -0.350 0.000 0.760 145 G HN 0.395 nan 8.290 nan 0.000 0.548 146 L N -0.330 120.598 121.223 -0.493 0.000 2.609 146 L HA 0.497 4.846 4.340 0.014 0.000 0.230 146 L C 0.692 177.395 176.870 -0.278 0.000 1.087 146 L CA 0.129 54.710 54.840 -0.433 0.000 0.874 146 L CB 0.046 42.018 42.059 -0.144 0.000 1.114 146 L HN 0.277 nan 8.230 nan 0.000 0.488 147 M N -1.601 117.981 119.600 -0.031 0.000 2.471 147 M HA 0.621 5.109 4.480 0.014 0.000 0.284 147 M C -0.652 175.860 176.300 0.355 0.000 1.203 147 M CA -0.599 54.768 55.300 0.112 0.000 0.915 147 M CB 1.595 34.180 32.600 -0.026 0.000 1.734 147 M HN -0.123 nan 8.290 nan 0.000 0.485 148 G N 2.718 111.701 108.800 0.305 0.000 2.432 148 G HA2 0.637 4.605 3.960 0.014 0.000 0.257 148 G HA3 0.637 4.605 3.960 0.014 0.000 0.257 148 G C -1.093 173.967 174.900 0.266 0.000 1.238 148 G CA -0.742 44.493 45.100 0.226 0.000 0.838 148 G HN 0.705 nan 8.290 nan 0.000 0.547 149 L N 3.528 124.861 121.223 0.183 0.000 2.385 149 L HA 0.395 4.744 4.340 0.014 0.000 0.273 149 L C -2.008 174.872 176.870 0.017 0.000 0.990 149 L CA -2.182 52.750 54.840 0.152 0.000 0.821 149 L CB 2.719 44.903 42.059 0.210 0.000 1.279 149 L HN 0.375 nan 8.230 nan 0.000 0.412 150 P HA 0.001 nan 4.420 nan 0.000 0.266 150 P C 0.115 177.215 177.300 -0.333 0.000 1.193 150 P CA 0.220 63.196 63.100 -0.207 0.000 0.770 150 P CB 0.353 32.023 31.700 -0.051 0.000 0.836 151 F N -0.960 118.857 119.950 -0.221 0.000 2.890 151 F HA -0.228 4.307 4.527 0.015 0.000 0.346 151 F C 1.086 176.799 175.800 -0.144 0.000 0.660 151 F CA 1.173 59.021 58.000 -0.254 0.000 1.091 151 F CB -2.223 36.593 39.000 -0.306 0.000 1.535 151 F HN 0.421 nan 8.300 nan 0.000 0.314 152 N N 0.273 118.989 118.700 0.027 0.000 2.282 152 N HA 0.040 4.789 4.740 0.014 0.000 0.240 152 N C 0.859 176.455 175.510 0.142 0.000 1.182 152 N CA 0.299 53.443 53.050 0.157 0.000 0.874 152 N CB 0.199 38.835 38.487 0.249 0.000 1.126 152 N HN 0.341 nan 8.380 nan 0.000 0.516 153 D N 0.973 121.395 120.400 0.038 0.000 2.204 153 D HA -0.165 4.483 4.640 0.014 0.000 0.189 153 D C 1.860 178.168 176.300 0.014 0.000 1.006 153 D CA 1.431 55.426 54.000 -0.008 0.000 0.855 153 D CB 0.005 40.776 40.800 -0.049 0.000 0.946 153 D HN 0.063 nan 8.370 nan 0.000 0.448 154 V N 0.320 120.268 119.914 0.056 0.000 2.548 154 V HA -0.213 3.915 4.120 0.014 0.000 0.249 154 V C 2.142 178.299 176.094 0.104 0.000 1.055 154 V CA 1.028 63.364 62.300 0.060 0.000 1.065 154 V CB -0.665 31.199 31.823 0.067 0.000 0.681 154 V HN 0.151 nan 8.190 nan 0.000 0.462 155 Y N 0.601 120.935 120.300 0.056 0.000 2.133 155 Y HA -0.251 4.329 4.550 0.050 0.000 0.287 155 Y C 2.582 178.543 175.900 0.101 0.000 1.134 155 Y CA 1.720 59.869 58.100 0.083 0.000 1.133 155 Y CB -0.786 37.744 38.460 0.116 0.000 0.987 155 Y HN 0.216 nan 8.280 nan 0.000 0.502 156 C N 0.573 119.866 119.300 -0.012 0.000 2.429 156 C HA -0.138 4.330 4.460 0.014 0.000 0.277 156 C C 3.065 178.068 174.990 0.021 0.000 1.262 156 C CA 1.116 60.143 59.018 0.015 0.000 1.733 156 C CB -1.819 25.978 27.740 0.095 0.000 2.010 156 C HN 0.744 nan 8.230 nan 0.000 0.483 157 A N 1.516 124.297 122.820 -0.065 0.000 1.873 157 A HA -0.232 4.096 4.320 0.014 0.000 0.218 157 A C 2.326 179.904 177.584 -0.010 0.000 1.193 157 A CA 2.852 54.846 52.037 -0.071 0.000 0.629 157 A CB -1.062 17.899 19.000 -0.065 0.000 0.826 157 A HN 0.731 nan 8.150 nan 0.000 0.447 158 S N -0.502 115.168 115.700 -0.050 0.000 2.382 158 S HA -0.153 4.325 4.470 0.014 0.000 0.228 158 S C 1.792 176.344 174.600 -0.080 0.000 1.027 158 S CA 1.412 59.578 58.200 -0.057 0.000 0.991 158 S CB -0.229 62.939 63.200 -0.053 0.000 0.823 158 S HN 0.455 nan 8.310 nan 0.000 0.469 159 K N 0.744 121.046 120.400 -0.163 0.000 2.103 159 K HA 0.201 4.530 4.320 0.014 0.000 0.204 159 K C 1.637 178.215 176.600 -0.035 0.000 1.052 159 K CA 0.682 56.878 56.287 -0.151 0.000 0.945 159 K CB -0.920 31.414 32.500 -0.276 0.000 0.722 159 K HN 0.461 nan 8.250 nan 0.000 0.443 160 F N 1.707 121.577 119.950 -0.133 0.000 2.146 160 F HA -0.133 4.370 4.527 -0.039 0.000 0.298 160 F C 2.402 178.159 175.800 -0.071 0.000 1.096 160 F CA 1.192 59.139 58.000 -0.088 0.000 1.275 160 F CB -0.618 38.337 39.000 -0.075 0.000 1.008 160 F HN 0.011 nan 8.300 nan 0.000 0.480 161 A N 0.143 123.036 122.820 0.121 0.000 1.908 161 A HA -0.193 4.135 4.320 0.014 0.000 0.218 161 A C 2.259 179.850 177.584 0.012 0.000 1.181 161 A CA 1.686 53.752 52.037 0.049 0.000 0.627 161 A CB -1.149 17.865 19.000 0.022 0.000 0.818 161 A HN 0.403 nan 8.150 nan 0.000 0.445 162 L N -0.693 120.524 121.223 -0.011 0.000 2.083 162 L HA -0.171 4.177 4.340 0.014 0.000 0.209 162 L C 2.647 179.489 176.870 -0.047 0.000 1.083 162 L CA 1.186 56.008 54.840 -0.031 0.000 0.752 162 L CB -0.566 41.467 42.059 -0.043 0.000 0.899 162 L HN 0.383 nan 8.230 nan 0.000 0.433 163 E N 0.221 120.378 120.200 -0.070 0.000 2.077 163 E HA -0.162 4.197 4.350 0.014 0.000 0.193 163 E C 2.170 178.737 176.600 -0.056 0.000 0.989 163 E CA 1.440 57.783 56.400 -0.096 0.000 0.800 163 E CB -0.317 29.282 29.700 -0.169 0.000 0.746 163 E HN 0.530 nan 8.360 nan 0.000 0.452 164 G N 1.374 110.159 108.800 -0.025 0.000 2.394 164 G HA2 -0.200 3.769 3.960 0.014 0.000 0.215 164 G HA3 -0.200 3.769 3.960 0.014 0.000 0.215 164 G C 1.685 176.577 174.900 -0.014 0.000 1.165 164 G CA 0.629 45.723 45.100 -0.009 0.000 0.784 164 G HN 0.229 nan 8.290 nan 0.000 0.535 165 L N 0.605 121.820 121.223 -0.013 0.000 2.012 165 L HA -0.090 4.258 4.340 0.014 0.000 0.210 165 L C 2.700 179.557 176.870 -0.022 0.000 1.073 165 L CA 1.953 56.785 54.840 -0.015 0.000 0.748 165 L CB -0.636 41.416 42.059 -0.012 0.000 0.891 165 L HN 0.246 nan 8.230 nan 0.000 0.431 166 C N -0.607 118.677 119.300 -0.028 0.000 2.457 166 C HA -0.087 4.381 4.460 0.014 0.000 0.278 166 C C 2.639 177.610 174.990 -0.031 0.000 1.309 166 C CA 0.791 59.791 59.018 -0.030 0.000 1.735 166 C CB -0.839 26.879 27.740 -0.037 0.000 1.992 166 C HN 0.642 nan 8.230 nan 0.000 0.493 167 E N 1.077 121.256 120.200 -0.034 0.000 2.110 167 E HA -0.159 4.200 4.350 0.014 0.000 0.193 167 E C 2.126 178.713 176.600 -0.022 0.000 0.988 167 E CA 1.295 57.676 56.400 -0.030 0.000 0.804 167 E CB 0.070 29.751 29.700 -0.032 0.000 0.745 167 E HN 0.578 nan 8.360 nan 0.000 0.458 168 S N 0.542 116.229 115.700 -0.021 0.000 2.355 168 S HA -0.122 4.356 4.470 0.014 0.000 0.222 168 S C 1.944 176.528 174.600 -0.027 0.000 1.031 168 S CA 0.759 58.947 58.200 -0.020 0.000 0.993 168 S CB -0.199 62.990 63.200 -0.018 0.000 0.859 168 S HN 0.243 nan 8.310 nan 0.000 0.453 169 L N 1.235 122.437 121.223 -0.034 0.000 2.017 169 L HA -0.135 4.214 4.340 0.014 0.000 0.208 169 L C 2.816 179.659 176.870 -0.045 0.000 1.073 169 L CA 1.190 56.000 54.840 -0.050 0.000 0.745 169 L CB -0.700 41.329 42.059 -0.050 0.000 0.894 169 L HN 0.336 nan 8.230 nan 0.000 0.432 170 A N -0.414 122.391 122.820 -0.026 0.000 1.948 170 A HA -0.195 4.133 4.320 0.014 0.000 0.220 170 A C 2.284 179.868 177.584 -0.000 0.000 1.177 170 A CA 2.028 54.059 52.037 -0.010 0.000 0.636 170 A CB -0.905 18.092 19.000 -0.005 0.000 0.815 170 A HN 0.249 nan 8.150 nan 0.000 0.449 171 V N -0.592 119.320 119.914 -0.004 0.000 2.407 171 V HA -0.216 3.912 4.120 0.014 0.000 0.248 171 V C 2.445 178.552 176.094 0.022 0.000 1.055 171 V CA 1.951 64.257 62.300 0.009 0.000 1.049 171 V CB -0.688 31.137 31.823 0.004 0.000 0.662 171 V HN 0.618 nan 8.190 nan 0.000 0.455 172 L N -0.513 120.708 121.223 -0.002 0.000 2.102 172 L HA 0.042 4.391 4.340 0.014 0.000 0.202 172 L C 2.128 179.011 176.870 0.022 0.000 1.076 172 L CA 1.655 56.494 54.840 -0.001 0.000 0.761 172 L CB -0.447 41.563 42.059 -0.082 0.000 0.921 172 L HN 0.162 nan 8.230 nan 0.000 0.444 173 L N -0.930 120.260 121.223 -0.056 0.000 2.191 173 L HA -0.202 4.146 4.340 0.014 0.000 0.212 173 L C 2.498 179.444 176.870 0.127 0.000 1.103 173 L CA 0.560 55.384 54.840 -0.027 0.000 0.769 173 L CB -0.736 41.278 42.059 -0.077 0.000 0.908 173 L HN 0.342 nan 8.230 nan 0.000 0.438 174 L N 1.351 122.630 121.223 0.095 0.000 2.011 174 L HA -0.224 4.125 4.340 0.014 0.000 0.225 174 L C -0.157 176.773 176.870 0.100 0.000 1.084 174 L CA 2.467 57.358 54.840 0.084 0.000 0.791 174 L CB -1.542 40.560 42.059 0.071 0.000 0.898 174 L HN 0.210 nan 8.230 nan 0.000 0.440 175 P HA -0.087 nan 4.420 nan 0.000 0.241 175 P C 1.255 178.543 177.300 -0.021 0.000 1.191 175 P CA 0.953 64.080 63.100 0.046 0.000 0.771 175 P CB -0.107 31.588 31.700 -0.009 0.000 0.929 176 F N 0.332 120.252 119.950 -0.051 0.000 2.789 176 F HA 0.292 4.830 4.527 0.018 0.000 0.300 176 F C 2.044 177.794 175.800 -0.082 0.000 1.132 176 F CA 1.022 58.989 58.000 -0.054 0.000 1.404 176 F CB -0.661 38.311 39.000 -0.047 0.000 1.114 176 F HN 0.082 nan 8.300 nan 0.000 0.584 177 G N 0.372 109.180 108.800 0.014 0.000 2.199 177 G HA2 -0.255 3.714 3.960 0.014 0.000 0.254 177 G HA3 -0.255 3.714 3.960 0.014 0.000 0.254 177 G C 0.231 174.962 174.900 -0.282 0.000 0.982 177 G CA 0.259 45.296 45.100 -0.105 0.000 0.632 177 G HN 0.516 nan 8.290 nan 0.000 0.529 178 V N 0.954 120.741 119.914 -0.213 0.000 2.481 178 V HA 0.791 4.919 4.120 0.014 0.000 0.286 178 V C 0.017 175.912 176.094 -0.333 0.000 1.042 178 V CA -1.121 61.052 62.300 -0.212 0.000 0.928 178 V CB 1.117 32.916 31.823 -0.040 0.000 0.986 178 V HN 0.329 nan 8.190 nan 0.000 0.462 179 H N 6.442 125.544 119.070 0.053 0.000 2.459 179 H HA 0.537 5.101 4.556 0.013 0.000 0.332 179 H C -0.928 174.420 175.328 0.033 0.000 1.094 179 H CA -0.716 55.360 56.048 0.045 0.000 1.224 179 H CB 2.080 31.873 29.762 0.053 0.000 1.449 179 H HN 0.555 nan 8.280 nan 0.000 0.484 180 L N 2.379 123.682 121.223 0.132 0.000 2.333 180 L HA 0.425 4.774 4.340 0.014 0.000 0.280 180 L C -0.530 176.380 176.870 0.067 0.000 1.004 180 L CA -0.294 54.588 54.840 0.070 0.000 0.820 180 L CB 1.460 43.536 42.059 0.028 0.000 1.247 180 L HN 0.512 nan 8.230 nan 0.000 0.416 181 S N 5.008 120.737 115.700 0.050 0.000 2.549 181 S HA 0.721 5.199 4.470 0.014 0.000 0.280 181 S C -0.803 173.781 174.600 -0.026 0.000 1.109 181 S CA -0.513 57.713 58.200 0.043 0.000 0.905 181 S CB 2.232 65.515 63.200 0.138 0.000 1.081 181 S HN 0.524 nan 8.310 nan 0.000 0.477 182 L N 2.949 124.127 121.223 -0.075 0.000 2.296 182 L HA 0.554 4.902 4.340 0.014 0.000 0.286 182 L C -0.876 175.866 176.870 -0.213 0.000 1.023 182 L CA -0.634 54.123 54.840 -0.139 0.000 0.812 182 L CB 1.059 43.022 42.059 -0.159 0.000 1.223 182 L HN 0.475 nan 8.230 nan 0.000 0.421 183 I N 3.554 123.941 120.570 -0.304 0.000 2.306 183 I HA 0.182 4.361 4.170 0.014 0.000 0.288 183 I C 0.054 176.006 176.117 -0.275 0.000 1.036 183 I CA -0.596 60.451 61.300 -0.421 0.000 1.221 183 I CB 1.014 38.415 38.000 -1.000 0.000 1.385 183 I HN 0.540 nan 8.210 nan 0.000 0.472 184 E N 5.312 125.352 120.200 -0.267 0.000 2.029 184 E HA 0.144 4.503 4.350 0.014 0.000 0.276 184 E C -0.511 176.090 176.600 0.002 0.000 1.163 184 E CA -0.095 56.222 56.400 -0.138 0.000 0.909 184 E CB 0.711 30.306 29.700 -0.175 0.000 1.046 184 E HN 0.428 nan 8.360 nan 0.000 0.406 185 C N 2.811 122.129 119.300 0.030 0.000 2.388 185 C HA 0.595 5.063 4.460 0.014 0.000 0.362 185 C C 1.405 176.450 174.990 0.092 0.000 1.266 185 C CA -0.660 58.408 59.018 0.083 0.000 2.028 185 C CB 0.615 28.421 27.740 0.109 0.000 2.440 185 C HN 0.788 nan 8.230 nan 0.000 0.547 186 G N 3.027 111.908 108.800 0.134 0.000 2.574 186 G HA2 0.628 4.596 3.960 0.014 0.000 0.248 186 G HA3 0.628 4.596 3.960 0.014 0.000 0.248 186 G C -2.553 172.411 174.900 0.106 0.000 1.422 186 G CA -0.556 44.627 45.100 0.139 0.000 1.051 186 G HN 0.609 nan 8.290 nan 0.000 0.560 187 P HA 0.299 nan 4.420 nan 0.000 0.275 187 P C -0.461 176.732 177.300 -0.178 0.000 1.227 187 P CA 0.046 63.152 63.100 0.010 0.000 0.781 187 P CB 1.414 33.094 31.700 -0.032 0.000 0.906 188 V N 0.437 120.284 119.914 -0.112 0.000 2.789 188 V HA 0.395 4.523 4.120 0.014 0.000 0.311 188 V C -0.053 175.999 176.094 -0.069 0.000 1.073 188 V CA -0.943 61.248 62.300 -0.182 0.000 0.921 188 V CB 1.479 33.285 31.823 -0.028 0.000 1.009 188 V HN 0.442 nan 8.190 nan 0.000 0.426 189 H N 2.625 121.684 119.070 -0.019 0.000 3.412 189 H HA 0.475 5.040 4.556 0.015 0.000 0.240 189 H C 0.043 175.481 175.328 0.184 0.000 1.213 189 H CA 0.742 56.884 56.048 0.157 0.000 1.497 189 H CB -0.203 29.592 29.762 0.055 0.000 1.619 189 H HN 0.900 nan 8.280 nan 0.000 0.508 190 T N 0.967 115.761 114.554 0.400 0.000 3.012 190 T HA 0.418 4.777 4.350 0.014 0.000 0.330 190 T C 0.934 175.757 174.700 0.205 0.000 1.321 190 T CA -0.135 62.115 62.100 0.250 0.000 1.067 190 T CB 2.119 71.108 68.868 0.201 0.000 1.235 190 T HN 0.596 nan 8.240 nan 0.000 0.479 191 A N 2.790 125.693 122.820 0.138 0.000 2.974 191 A HA -0.129 4.200 4.320 0.014 0.000 0.263 191 A C 1.729 179.354 177.584 0.068 0.000 0.740 191 A CA 2.505 54.595 52.037 0.088 0.000 1.231 191 A CB -1.472 17.587 19.000 0.098 0.000 0.669 191 A HN 1.137 nan 8.150 nan 0.000 0.472 192 F N -0.421 119.507 119.950 -0.038 0.000 2.130 192 F HA -0.437 4.099 4.527 0.014 0.000 0.263 192 F C 2.389 178.118 175.800 -0.119 0.000 1.091 192 F CA 3.222 61.186 58.000 -0.061 0.000 1.478 192 F CB -0.819 38.159 39.000 -0.037 0.000 0.869 192 F HN 0.417 nan 8.300 nan 0.000 0.481 193 M N -0.097 119.416 119.600 -0.145 0.000 2.084 193 M HA -0.243 4.245 4.480 0.014 0.000 0.259 193 M C 2.199 178.115 176.300 -0.640 0.000 1.072 193 M CA 2.538 57.639 55.300 -0.333 0.000 1.107 193 M CB -1.021 31.554 32.600 -0.042 0.000 1.299 193 M HN 0.473 nan 8.290 nan 0.000 0.413 194 E N 0.275 119.971 120.200 -0.840 0.000 2.106 194 E HA -0.160 4.198 4.350 0.014 0.000 0.192 194 E C 1.423 177.734 176.600 -0.481 0.000 0.984 194 E CA 0.866 56.696 56.400 -0.951 0.000 0.806 194 E CB -0.349 28.880 29.700 -0.785 0.000 0.750 194 E HN 0.329 nan 8.360 nan 0.000 0.458 195 K N 1.235 121.433 120.400 -0.337 0.000 2.555 195 K HA 0.096 4.424 4.320 0.014 0.000 0.193 195 K C 0.304 176.740 176.600 -0.275 0.000 1.032 195 K CA 0.064 56.213 56.287 -0.231 0.000 1.004 195 K CB -0.071 32.360 32.500 -0.115 0.000 0.804 195 K HN 0.065 nan 8.250 nan 0.000 0.496 196 V N 2.725 122.401 119.914 -0.397 0.000 2.415 196 V HA -0.069 4.060 4.120 0.014 0.000 0.252 196 V C 0.010 175.927 176.094 -0.295 0.000 1.043 196 V CA 0.111 62.175 62.300 -0.394 0.000 1.149 196 V CB -0.730 30.817 31.823 -0.460 0.000 1.143 196 V HN 0.070 nan 8.190 nan 0.000 0.478 197 L N 5.589 126.683 121.223 -0.214 0.000 2.492 197 L HA 0.821 5.169 4.340 0.014 0.000 0.258 197 L C 0.216 177.016 176.870 -0.116 0.000 1.028 197 L CA 0.921 55.659 54.840 -0.169 0.000 0.900 197 L CB 1.202 43.179 42.059 -0.137 0.000 1.191 197 L HN 0.535 nan 8.230 nan 0.000 0.459 198 G N 0.897 109.625 108.800 -0.120 0.000 3.178 198 G HA2 0.269 4.237 3.960 0.014 0.000 0.134 198 G HA3 0.269 4.237 3.960 0.014 0.000 0.134 198 G C -0.062 174.816 174.900 -0.037 0.000 1.143 198 G CA 0.374 45.440 45.100 -0.056 0.000 1.487 198 G HN 0.933 nan 8.290 nan 0.000 0.711 199 S N 1.535 117.234 115.700 -0.003 0.000 3.926 199 S HA -0.066 4.412 4.470 0.014 0.000 0.478 199 S C -1.945 172.777 174.600 0.203 0.000 0.830 199 S CA 0.704 58.951 58.200 0.078 0.000 1.318 199 S CB -1.304 61.846 63.200 -0.084 0.000 0.848 199 S HN 0.521 nan 8.310 nan 0.000 0.628 200 P HA 0.254 nan 4.420 nan 0.000 0.272 200 P C 1.082 178.488 177.300 0.177 0.000 1.254 200 P CA -0.425 62.769 63.100 0.156 0.000 0.795 200 P CB 0.389 32.155 31.700 0.109 0.000 1.022 201 E N 0.254 120.507 120.200 0.087 0.000 2.110 201 E HA -0.249 4.110 4.350 0.014 0.000 0.193 201 E C 1.734 178.338 176.600 0.006 0.000 0.988 201 E CA 1.265 57.667 56.400 0.003 0.000 0.804 201 E CB -0.144 29.548 29.700 -0.014 0.000 0.745 201 E HN 0.640 nan 8.360 nan 0.000 0.458 202 E N 0.736 120.967 120.200 0.050 0.000 2.197 202 E HA -0.264 4.094 4.350 0.014 0.000 0.205 202 E C 2.028 178.670 176.600 0.069 0.000 1.029 202 E CA 1.878 58.311 56.400 0.055 0.000 0.828 202 E CB -0.481 29.263 29.700 0.072 0.000 0.737 202 E HN 0.099 nan 8.360 nan 0.000 0.464 203 V N 0.862 120.857 119.914 0.136 0.000 2.283 203 V HA -0.206 3.922 4.120 0.014 0.000 0.243 203 V C 2.375 178.511 176.094 0.069 0.000 1.039 203 V CA 1.518 63.940 62.300 0.202 0.000 1.016 203 V CB -0.576 31.542 31.823 0.491 0.000 0.650 203 V HN 0.205 nan 8.190 nan 0.000 0.449 204 L N 2.054 123.174 121.223 -0.172 0.000 2.012 204 L HA -0.210 4.139 4.340 0.014 0.000 0.210 204 L C 2.107 178.841 176.870 -0.227 0.000 1.073 204 L CA 2.677 57.202 54.840 -0.524 0.000 0.748 204 L CB -1.016 40.508 42.059 -0.892 0.000 0.891 204 L HN 0.707 nan 8.230 nan 0.000 0.431 205 D N -2.230 118.092 120.400 -0.129 0.000 2.378 205 D HA -0.148 4.500 4.640 0.014 0.000 0.227 205 D C 1.909 178.189 176.300 -0.033 0.000 1.012 205 D CA 0.754 54.711 54.000 -0.072 0.000 0.905 205 D CB -0.187 40.585 40.800 -0.046 0.000 0.895 205 D HN 0.318 nan 8.370 nan 0.000 0.532 206 R N -1.413 119.077 120.500 -0.017 0.000 2.437 206 R HA 0.254 4.602 4.340 0.014 0.000 0.257 206 R C 0.011 176.326 176.300 0.025 0.000 0.927 206 R CA 0.116 56.223 56.100 0.012 0.000 1.078 206 R CB 0.836 31.155 30.300 0.031 0.000 1.161 206 R HN 0.112 nan 8.270 nan 0.000 0.529 207 T N -0.646 113.922 114.554 0.023 0.000 2.647 207 T HA 0.124 4.483 4.350 0.014 0.000 0.295 207 T C -1.759 172.968 174.700 0.046 0.000 1.126 207 T CA -0.922 61.214 62.100 0.060 0.000 1.040 207 T CB 1.302 70.246 68.868 0.127 0.000 1.472 207 T HN 0.179 nan 8.240 nan 0.000 0.500 208 D N 0.847 121.303 120.400 0.094 0.000 2.340 208 D HA 0.191 4.839 4.640 0.014 0.000 0.251 208 D C 1.197 177.551 176.300 0.089 0.000 1.080 208 D CA -0.587 53.465 54.000 0.086 0.000 0.971 208 D CB 1.238 42.126 40.800 0.147 0.000 1.137 208 D HN 0.345 nan 8.370 nan 0.000 0.475 209 I N 0.345 120.901 120.570 -0.024 0.000 2.493 209 I HA -0.244 3.935 4.170 0.014 0.000 0.254 209 I C 1.941 178.031 176.117 -0.046 0.000 1.160 209 I CA 1.310 62.565 61.300 -0.075 0.000 1.445 209 I CB -0.597 37.263 38.000 -0.232 0.000 1.086 209 I HN 0.386 nan 8.210 nan 0.000 0.433 210 H N -1.036 118.127 119.070 0.155 0.000 2.470 210 H HA 0.050 4.614 4.556 0.013 0.000 0.289 210 H C 2.013 177.481 175.328 0.234 0.000 1.033 210 H CA 1.595 57.735 56.048 0.155 0.000 1.331 210 H CB -0.420 29.388 29.762 0.078 0.000 1.414 210 H HN 0.300 nan 8.280 nan 0.000 0.545 211 T N 1.318 116.086 114.554 0.357 0.000 2.851 211 T HA -0.100 4.258 4.350 0.014 0.000 0.262 211 T C 1.790 176.774 174.700 0.472 0.000 1.043 211 T CA 0.521 62.854 62.100 0.388 0.000 1.140 211 T CB -0.419 68.636 68.868 0.312 0.000 0.872 211 T HN 0.122 nan 8.240 nan 0.000 0.446 212 F N 1.831 121.930 119.950 0.249 0.000 2.091 212 F HA -0.202 4.333 4.527 0.013 0.000 0.299 212 F C 2.353 178.323 175.800 0.284 0.000 1.103 212 F CA 1.884 60.032 58.000 0.247 0.000 1.228 212 F CB -0.672 38.426 39.000 0.163 0.000 0.984 212 F HN 0.295 nan 8.300 nan 0.000 0.477 213 H N -0.084 119.120 119.070 0.225 0.000 2.387 213 H HA -0.094 4.471 4.556 0.014 0.000 0.299 213 H C 2.339 177.784 175.328 0.194 0.000 1.099 213 H CA 1.842 57.961 56.048 0.118 0.000 1.315 213 H CB -0.017 29.816 29.762 0.118 0.000 1.380 213 H HN -0.018 nan 8.280 nan 0.000 0.513 214 R N -0.582 120.117 120.500 0.332 0.000 2.090 214 R HA -0.105 4.243 4.340 0.014 0.000 0.228 214 R C 2.103 178.672 176.300 0.449 0.000 1.110 214 R CA 0.827 57.178 56.100 0.418 0.000 0.973 214 R CB -0.908 29.646 30.300 0.423 0.000 0.869 214 R HN 0.354 nan 8.270 nan 0.000 0.440 215 F N 0.898 120.758 119.950 -0.148 0.000 2.075 215 F HA -0.244 4.292 4.527 0.015 0.000 0.297 215 F C 2.247 177.848 175.800 -0.332 0.000 1.113 215 F CA 0.950 58.495 58.000 -0.758 0.000 1.218 215 F CB -1.082 37.447 39.000 -0.785 0.000 0.984 215 F HN -0.002 nan 8.300 nan 0.000 0.472 216 Y N 1.318 121.361 120.300 -0.428 0.000 2.114 216 Y HA -0.315 4.243 4.550 0.014 0.000 0.282 216 Y C 2.546 178.261 175.900 -0.309 0.000 1.165 216 Y CA 2.479 60.292 58.100 -0.479 0.000 1.148 216 Y CB -0.731 37.455 38.460 -0.457 0.000 0.972 216 Y HN 0.249 nan 8.280 nan 0.000 0.504 217 Q N -1.550 118.273 119.800 0.038 0.000 2.135 217 Q HA -0.271 4.078 4.340 0.014 0.000 0.204 217 Q C 2.049 178.044 176.000 -0.009 0.000 0.981 217 Q CA 1.974 57.819 55.803 0.071 0.000 0.856 217 Q CB -0.548 28.348 28.738 0.264 0.000 0.902 217 Q HN 0.724 nan 8.270 nan 0.000 0.425 218 Y N 1.100 121.376 120.300 -0.039 0.000 2.163 218 Y HA -0.162 4.399 4.550 0.017 0.000 0.288 218 Y C 1.816 177.630 175.900 -0.144 0.000 1.136 218 Y CA 1.185 59.255 58.100 -0.050 0.000 1.147 218 Y CB -0.217 38.349 38.460 0.177 0.000 0.987 218 Y HN -0.019 nan 8.280 nan 0.000 0.509 219 L N -0.093 120.827 121.223 -0.505 0.000 2.079 219 L HA -0.240 4.108 4.340 0.014 0.000 0.210 219 L C 2.773 179.303 176.870 -0.568 0.000 1.081 219 L CA 1.232 55.694 54.840 -0.630 0.000 0.752 219 L CB -1.073 40.554 42.059 -0.720 0.000 0.896 219 L HN 0.397 nan 8.230 nan 0.000 0.433 220 A N -0.349 122.147 122.820 -0.540 0.000 1.877 220 A HA -0.296 4.033 4.320 0.014 0.000 0.216 220 A C 2.124 179.533 177.584 -0.292 0.000 1.186 220 A CA 1.955 53.735 52.037 -0.428 0.000 0.620 220 A CB -0.865 17.889 19.000 -0.411 0.000 0.822 220 A HN 0.545 nan 8.150 nan 0.000 0.443 221 H N 0.880 119.742 119.070 -0.347 0.000 2.353 221 H HA -0.103 4.460 4.556 0.013 0.000 0.300 221 H C 2.304 177.449 175.328 -0.305 0.000 1.090 221 H CA 2.282 58.162 56.048 -0.280 0.000 1.327 221 H CB -0.096 29.504 29.762 -0.269 0.000 1.383 221 H HN 0.520 nan 8.280 nan 0.000 0.508 222 S N 0.047 115.455 115.700 -0.486 0.000 2.402 222 S HA -0.110 4.369 4.470 0.014 0.000 0.229 222 S C 1.905 176.332 174.600 -0.290 0.000 1.021 222 S CA 0.772 58.702 58.200 -0.452 0.000 0.974 222 S CB -0.043 62.762 63.200 -0.658 0.000 0.800 222 S HN 0.275 nan 8.310 nan 0.000 0.484 223 K N 1.159 121.374 120.400 -0.309 0.000 2.148 223 K HA 0.046 4.375 4.320 0.014 0.000 0.204 223 K C 2.329 178.856 176.600 -0.121 0.000 1.050 223 K CA 1.337 57.496 56.287 -0.213 0.000 0.942 223 K CB -0.572 31.779 32.500 -0.249 0.000 0.724 223 K HN 0.465 nan 8.250 nan 0.000 0.446 224 Q N 1.035 120.718 119.800 -0.195 0.000 2.049 224 Q HA -0.087 4.261 4.340 0.014 0.000 0.198 224 Q C 1.974 177.891 176.000 -0.138 0.000 0.971 224 Q CA 1.479 57.184 55.803 -0.162 0.000 0.833 224 Q CB -0.199 28.416 28.738 -0.205 0.000 0.896 224 Q HN 0.154 nan 8.270 nan 0.000 0.434 225 V N -1.189 118.595 119.914 -0.216 0.000 2.515 225 V HA -0.117 4.011 4.120 0.014 0.000 0.250 225 V C 2.088 178.182 176.094 -0.000 0.000 1.058 225 V CA 1.760 63.993 62.300 -0.113 0.000 1.064 225 V CB -1.017 30.754 31.823 -0.088 0.000 0.675 225 V HN 0.343 nan 8.190 nan 0.000 0.461 226 F N 1.534 121.431 119.950 -0.089 0.000 2.171 226 F HA -0.021 4.513 4.527 0.011 0.000 0.300 226 F C 2.568 178.355 175.800 -0.020 0.000 1.090 226 F CA 1.997 59.971 58.000 -0.042 0.000 1.293 226 F CB -0.210 38.755 39.000 -0.059 0.000 1.013 226 F HN 0.010 nan 8.300 nan 0.000 0.486 227 R N 0.329 120.940 120.500 0.184 0.000 2.080 227 R HA -0.199 4.149 4.340 0.014 0.000 0.236 227 R C 2.207 178.510 176.300 0.006 0.000 1.137 227 R CA 1.989 58.161 56.100 0.120 0.000 0.943 227 R CB -0.589 29.743 30.300 0.054 0.000 0.846 227 R HN 0.554 nan 8.270 nan 0.000 0.431 228 E N -0.754 119.419 120.200 -0.045 0.000 2.481 228 E HA 0.023 4.381 4.350 0.014 0.000 0.195 228 E C 0.962 177.484 176.600 -0.130 0.000 1.047 228 E CA 0.799 57.152 56.400 -0.078 0.000 0.867 228 E CB 0.546 30.198 29.700 -0.080 0.000 0.858 228 E HN 0.307 nan 8.360 nan 0.000 0.513 229 A N 0.864 123.579 122.820 -0.176 0.000 2.340 229 A HA 0.565 4.893 4.320 0.014 0.000 0.213 229 A C 1.118 178.503 177.584 -0.332 0.000 1.299 229 A CA 0.193 52.097 52.037 -0.222 0.000 0.994 229 A CB 0.346 19.247 19.000 -0.165 0.000 1.132 229 A HN 0.271 nan 8.150 nan 0.000 0.519 230 A N 0.656 123.105 122.820 -0.619 0.000 2.540 230 A HA 0.408 4.736 4.320 0.014 0.000 0.239 230 A C 0.209 177.288 177.584 -0.840 0.000 1.061 230 A CA 0.419 51.835 52.037 -1.034 0.000 0.758 230 A CB -0.100 17.686 19.000 -2.023 0.000 0.991 230 A HN 0.582 nan 8.150 nan 0.000 0.502 231 Q N 1.123 120.577 119.800 -0.577 0.000 2.226 231 Q HA 0.233 4.581 4.340 0.014 0.000 0.256 231 Q C -0.620 175.225 176.000 -0.258 0.000 0.962 231 Q CA -1.083 54.525 55.803 -0.325 0.000 0.887 231 Q CB 1.022 29.668 28.738 -0.153 0.000 1.282 231 Q HN 0.804 nan 8.270 nan 0.000 0.449 232 N N 2.755 121.399 118.700 -0.092 0.000 2.492 232 N HA 0.028 4.776 4.740 0.014 0.000 0.262 232 N C -1.743 173.707 175.510 -0.100 0.000 1.202 232 N CA -1.139 51.897 53.050 -0.023 0.000 0.926 232 N CB 0.526 39.012 38.487 -0.002 0.000 1.078 232 N HN 0.384 nan 8.380 nan 0.000 0.454 233 P HA -0.128 nan 4.420 nan 0.000 0.218 233 P C 0.382 177.541 177.300 -0.236 0.000 1.148 233 P CA 1.309 64.236 63.100 -0.288 0.000 0.822 233 P CB 0.519 31.808 31.700 -0.686 0.000 0.784 234 E N 0.223 120.297 120.200 -0.210 0.000 2.150 234 E HA -0.168 4.191 4.350 0.014 0.000 0.193 234 E C 2.174 178.752 176.600 -0.036 0.000 0.985 234 E CA 0.945 57.293 56.400 -0.086 0.000 0.814 234 E CB -0.609 29.067 29.700 -0.040 0.000 0.752 234 E HN 0.457 nan 8.360 nan 0.000 0.466 235 E N 0.197 120.375 120.200 -0.036 0.000 2.072 235 E HA -0.131 4.228 4.350 0.014 0.000 0.190 235 E C 1.838 178.448 176.600 0.016 0.000 0.982 235 E CA 0.884 57.278 56.400 -0.010 0.000 0.803 235 E CB 0.216 29.906 29.700 -0.017 0.000 0.755 235 E HN 0.091 nan 8.360 nan 0.000 0.453 236 V N 1.115 121.042 119.914 0.022 0.000 2.379 236 V HA -0.199 3.929 4.120 0.014 0.000 0.245 236 V C 2.417 178.627 176.094 0.193 0.000 1.044 236 V CA 1.671 64.026 62.300 0.092 0.000 1.036 236 V CB -0.574 31.304 31.823 0.091 0.000 0.664 236 V HN 0.410 nan 8.190 nan 0.000 0.453 237 A N -0.273 122.604 122.820 0.096 0.000 1.978 237 A HA -0.257 4.071 4.320 0.014 0.000 0.220 237 A C 2.134 179.779 177.584 0.101 0.000 1.170 237 A CA 2.033 54.103 52.037 0.055 0.000 0.636 237 A CB -0.458 18.513 19.000 -0.049 0.000 0.810 237 A HN 0.538 nan 8.150 nan 0.000 0.448 238 E N -0.238 120.001 120.200 0.065 0.000 2.150 238 E HA -0.075 4.284 4.350 0.014 0.000 0.193 238 E C 1.761 178.381 176.600 0.034 0.000 0.985 238 E CA 1.130 57.552 56.400 0.037 0.000 0.814 238 E CB -0.290 29.421 29.700 0.019 0.000 0.752 238 E HN 0.288 nan 8.360 nan 0.000 0.466 239 V N 0.228 120.173 119.914 0.051 0.000 2.515 239 V HA -0.200 3.928 4.120 0.014 0.000 0.250 239 V C 1.770 177.781 176.094 -0.139 0.000 1.058 239 V CA 1.487 63.757 62.300 -0.050 0.000 1.064 239 V CB -0.580 31.209 31.823 -0.057 0.000 0.675 239 V HN 0.256 nan 8.190 nan 0.000 0.461 240 F N -0.444 119.412 119.950 -0.158 0.000 2.186 240 F HA -0.111 4.422 4.527 0.011 0.000 0.299 240 F C 2.001 177.677 175.800 -0.205 0.000 1.090 240 F CA 1.389 59.278 58.000 -0.185 0.000 1.307 240 F CB -0.420 38.495 39.000 -0.141 0.000 1.019 240 F HN 0.088 nan 8.300 nan 0.000 0.489 241 L N -1.030 120.208 121.223 0.025 0.000 2.156 241 L HA -0.138 4.210 4.340 0.014 0.000 0.208 241 L C 2.360 179.187 176.870 -0.071 0.000 1.095 241 L CA 1.412 56.231 54.840 -0.034 0.000 0.770 241 L CB -1.053 40.996 42.059 -0.018 0.000 0.914 241 L HN 0.016 nan 8.230 nan 0.000 0.439 242 T N -0.691 113.794 114.554 -0.115 0.000 2.746 242 T HA -0.168 4.191 4.350 0.014 0.000 0.267 242 T C 1.956 176.483 174.700 -0.289 0.000 1.039 242 T CA 1.323 63.333 62.100 -0.149 0.000 1.142 242 T CB -0.159 68.631 68.868 -0.130 0.000 0.866 242 T HN 0.429 nan 8.240 nan 0.000 0.444 243 A N 0.787 123.291 122.820 -0.527 0.000 1.898 243 A HA 0.102 4.430 4.320 0.014 0.000 0.216 243 A C 2.243 179.654 177.584 -0.287 0.000 1.181 243 A CA 1.007 52.589 52.037 -0.758 0.000 0.620 243 A CB -0.791 17.599 19.000 -1.016 0.000 0.819 243 A HN 0.494 nan 8.150 nan 0.000 0.442 244 L N -1.031 120.092 121.223 -0.167 0.000 2.131 244 L HA -0.132 4.217 4.340 0.014 0.000 0.210 244 L C 2.664 179.529 176.870 -0.008 0.000 1.092 244 L CA 1.167 55.977 54.840 -0.051 0.000 0.759 244 L CB -0.145 41.899 42.059 -0.026 0.000 0.903 244 L HN 0.343 nan 8.230 nan 0.000 0.435 245 R N -0.251 120.236 120.500 -0.021 0.000 2.140 245 R HA 0.158 4.507 4.340 0.014 0.000 0.213 245 R C 0.963 177.253 176.300 -0.016 0.000 1.059 245 R CA 0.406 56.511 56.100 0.008 0.000 1.000 245 R CB -0.173 30.137 30.300 0.018 0.000 0.910 245 R HN 0.302 nan 8.270 nan 0.000 0.455 246 A N 2.480 125.276 122.820 -0.040 0.000 2.580 246 A HA 0.004 4.333 4.320 0.014 0.000 0.244 246 A C -1.622 175.928 177.584 -0.057 0.000 1.045 246 A CA -0.730 51.293 52.037 -0.023 0.000 0.761 246 A CB 0.060 19.076 19.000 0.026 0.000 0.962 246 A HN 0.044 nan 8.150 nan 0.000 0.512 247 P HA -0.059 nan 4.420 nan 0.000 0.215 247 P C 0.389 177.628 177.300 -0.102 0.000 1.157 247 P CA 1.432 64.503 63.100 -0.049 0.000 0.863 247 P CB 0.221 31.914 31.700 -0.013 0.000 0.787 248 K N -0.536 119.818 120.400 -0.076 0.000 2.646 248 K HA 0.346 4.674 4.320 0.014 0.000 0.210 248 K C -2.782 173.791 176.600 -0.046 0.000 1.020 248 K CA -2.615 53.624 56.287 -0.081 0.000 1.040 248 K CB -0.152 32.346 32.500 -0.003 0.000 1.253 248 K HN -0.130 nan 8.250 nan 0.000 0.532 249 P HA 0.146 nan 4.420 nan 0.000 0.270 249 P C -0.451 176.873 177.300 0.042 0.000 1.223 249 P CA -0.362 62.785 63.100 0.078 0.000 0.785 249 P CB 0.632 32.374 31.700 0.070 0.000 0.923 250 T N -1.293 113.228 114.554 -0.054 0.000 2.884 250 T HA 0.259 4.617 4.350 0.014 0.000 0.277 250 T C 0.811 175.400 174.700 -0.184 0.000 0.976 250 T CA -0.695 61.288 62.100 -0.196 0.000 0.956 250 T CB 0.431 69.068 68.868 -0.386 0.000 1.113 250 T HN 0.163 nan 8.240 nan 0.000 0.554 251 L N -0.355 120.765 121.223 -0.172 0.000 2.131 251 L HA 0.336 4.685 4.340 0.014 0.000 0.206 251 L C 0.930 177.668 176.870 -0.219 0.000 1.087 251 L CA 1.296 56.058 54.840 -0.130 0.000 0.767 251 L CB -0.444 41.561 42.059 -0.090 0.000 0.917 251 L HN 0.555 nan 8.230 nan 0.000 0.441 252 R N -1.681 118.590 120.500 -0.381 0.000 2.750 252 R HA 0.462 4.811 4.340 0.014 0.000 0.281 252 R C -1.682 174.124 176.300 -0.823 0.000 0.972 252 R CA -0.652 55.116 56.100 -0.553 0.000 0.912 252 R CB 1.657 31.560 30.300 -0.661 0.000 1.187 252 R HN -0.103 nan 8.270 nan 0.000 0.464 253 Y N 1.262 121.195 120.300 -0.611 0.000 2.406 253 Y HA 0.428 4.985 4.550 0.012 0.000 0.340 253 Y C -0.766 174.783 175.900 -0.585 0.000 0.975 253 Y CA -0.709 57.136 58.100 -0.425 0.000 1.056 253 Y CB 1.581 39.870 38.460 -0.284 0.000 1.210 253 Y HN 0.390 nan 8.280 nan 0.000 0.448 254 F N 0.573 120.555 119.950 0.053 0.000 2.444 254 F HA 0.286 4.821 4.527 0.012 0.000 0.342 254 F C 1.262 177.087 175.800 0.042 0.000 1.121 254 F CA -0.971 57.047 58.000 0.030 0.000 0.997 254 F CB 1.866 40.879 39.000 0.020 0.000 1.130 254 F HN 0.561 nan 8.300 nan 0.000 0.454 255 T N -2.456 112.197 114.554 0.165 0.000 3.072 255 T HA 0.021 4.379 4.350 0.014 0.000 0.266 255 T C 0.659 175.427 174.700 0.114 0.000 1.127 255 T CA 0.978 63.143 62.100 0.108 0.000 1.107 255 T CB -0.113 68.800 68.868 0.075 0.000 0.910 255 T HN 0.611 nan 8.240 nan 0.000 0.513 256 T N -0.336 114.316 114.554 0.164 0.000 2.843 256 T HA 0.485 4.843 4.350 0.014 0.000 0.302 256 T C -0.925 173.833 174.700 0.096 0.000 1.232 256 T CA -0.643 61.519 62.100 0.103 0.000 1.009 256 T CB 2.172 71.092 68.868 0.088 0.000 1.254 256 T HN 0.029 nan 8.240 nan 0.000 0.504 257 E N 0.382 120.581 120.200 -0.001 0.000 2.511 257 E HA 0.325 4.684 4.350 0.014 0.000 0.209 257 E C 1.800 178.341 176.600 -0.098 0.000 0.986 257 E CA -0.273 56.097 56.400 -0.051 0.000 0.974 257 E CB 0.190 29.855 29.700 -0.058 0.000 1.030 257 E HN 0.477 nan 8.360 nan 0.000 0.490 258 R N 0.180 120.571 120.500 -0.183 0.000 2.200 258 R HA -0.099 4.249 4.340 0.014 0.000 0.234 258 R C 0.333 176.359 176.300 -0.457 0.000 1.127 258 R CA 1.174 57.044 56.100 -0.383 0.000 0.989 258 R CB -0.024 29.912 30.300 -0.607 0.000 0.869 258 R HN 0.176 nan 8.270 nan 0.000 0.459 259 F N -0.528 119.414 119.950 -0.013 0.000 2.678 259 F HA 0.182 4.722 4.527 0.022 0.000 0.305 259 F C 1.494 177.281 175.800 -0.022 0.000 1.090 259 F CA -0.227 57.777 58.000 0.007 0.000 1.272 259 F CB 0.229 39.253 39.000 0.039 0.000 1.060 259 F HN -0.102 nan 8.300 nan 0.000 0.576 260 L N 1.616 122.869 121.223 0.050 0.000 2.131 260 L HA -0.110 4.238 4.340 0.014 0.000 0.210 260 L C -0.130 176.735 176.870 -0.009 0.000 1.092 260 L CA 1.051 55.868 54.840 -0.038 0.000 0.759 260 L CB -1.935 40.041 42.059 -0.138 0.000 0.903 260 L HN 0.061 nan 8.230 nan 0.000 0.435 261 P HA -0.174 nan 4.420 nan 0.000 0.218 261 P C 1.869 179.209 177.300 0.067 0.000 1.149 261 P CA 1.202 64.316 63.100 0.023 0.000 0.817 261 P CB 0.091 31.800 31.700 0.014 0.000 0.785 262 L N -0.691 120.603 121.223 0.118 0.000 2.156 262 L HA -0.025 4.324 4.340 0.014 0.000 0.208 262 L C 2.604 179.588 176.870 0.189 0.000 1.095 262 L CA 1.134 56.088 54.840 0.191 0.000 0.770 262 L CB -1.557 40.661 42.059 0.265 0.000 0.914 262 L HN 0.047 nan 8.230 nan 0.000 0.439 263 L N -0.676 120.610 121.223 0.106 0.000 2.217 263 L HA -0.190 4.158 4.340 0.014 0.000 0.211 263 L C 2.672 179.549 176.870 0.011 0.000 1.107 263 L CA 0.781 55.640 54.840 0.031 0.000 0.783 263 L CB -0.110 41.934 42.059 -0.025 0.000 0.919 263 L HN 0.218 nan 8.230 nan 0.000 0.442 264 R N -0.212 120.299 120.500 0.019 0.000 2.073 264 R HA -0.132 4.216 4.340 0.014 0.000 0.229 264 R C 2.174 178.498 176.300 0.039 0.000 1.120 264 R CA 1.459 57.565 56.100 0.010 0.000 0.967 264 R CB -0.463 29.837 30.300 -0.001 0.000 0.862 264 R HN 0.252 nan 8.270 nan 0.000 0.436 265 M N -0.329 119.319 119.600 0.080 0.000 2.213 265 M HA -0.195 4.293 4.480 0.014 0.000 0.263 265 M C 2.178 178.555 176.300 0.127 0.000 1.062 265 M CA 1.580 56.946 55.300 0.111 0.000 1.105 265 M CB -0.062 32.632 32.600 0.157 0.000 1.385 265 M HN 0.063 nan 8.290 nan 0.000 0.417 266 R N -0.078 120.490 120.500 0.114 0.000 2.070 266 R HA -0.156 4.192 4.340 0.014 0.000 0.232 266 R C 1.410 177.713 176.300 0.005 0.000 1.138 266 R CA 1.430 57.542 56.100 0.020 0.000 0.936 266 R CB -0.294 29.914 30.300 -0.154 0.000 0.839 266 R HN 0.319 nan 8.270 nan 0.000 0.429 267 L N 1.119 122.340 121.223 -0.004 0.000 2.728 267 L HA 0.104 4.452 4.340 0.014 0.000 0.235 267 L C -0.017 176.859 176.870 0.010 0.000 1.197 267 L CA 0.875 55.715 54.840 -0.001 0.000 0.992 267 L CB 0.582 42.633 42.059 -0.012 0.000 1.263 267 L HN 0.058 nan 8.230 nan 0.000 0.484 268 D N -0.635 119.779 120.400 0.023 0.000 2.346 268 D HA 0.025 4.674 4.640 0.014 0.000 0.206 268 D C -0.015 176.303 176.300 0.030 0.000 1.001 268 D CA 0.574 54.588 54.000 0.024 0.000 0.871 268 D CB 0.368 41.186 40.800 0.030 0.000 0.943 268 D HN 0.306 nan 8.370 nan 0.000 0.518 269 D N -0.979 119.444 120.400 0.040 0.000 2.364 269 D HA 0.206 4.854 4.640 0.014 0.000 0.251 269 D C -2.142 174.184 176.300 0.043 0.000 1.282 269 D CA -1.612 52.414 54.000 0.044 0.000 0.927 269 D CB 1.534 42.371 40.800 0.061 0.000 1.267 269 D HN -0.248 nan 8.370 nan 0.000 0.531 270 P HA -0.110 nan 4.420 nan 0.000 0.222 270 P C 1.199 178.516 177.300 0.028 0.000 1.147 270 P CA 0.756 63.870 63.100 0.023 0.000 0.790 270 P CB 0.209 31.919 31.700 0.016 0.000 0.780 271 S N -1.871 113.848 115.700 0.032 0.000 2.481 271 S HA 0.101 4.580 4.470 0.014 0.000 0.231 271 S C 1.841 176.469 174.600 0.046 0.000 0.996 271 S CA 0.768 58.987 58.200 0.032 0.000 0.942 271 S CB -1.335 61.882 63.200 0.028 0.000 0.768 271 S HN 0.280 nan 8.310 nan 0.000 0.520 272 G N 0.544 109.384 108.800 0.067 0.000 2.179 272 G HA2 -0.327 3.641 3.960 0.014 0.000 0.260 272 G HA3 -0.327 3.641 3.960 0.014 0.000 0.260 272 G C 0.981 175.958 174.900 0.128 0.000 0.977 272 G CA 0.550 45.715 45.100 0.109 0.000 0.641 272 G HN 0.621 nan 8.290 nan 0.000 0.533 273 S N 0.570 116.322 115.700 0.085 0.000 2.355 273 S HA -0.104 4.374 4.470 0.014 0.000 0.222 273 S C 2.121 176.766 174.600 0.075 0.000 1.031 273 S CA 1.486 59.727 58.200 0.067 0.000 0.993 273 S CB -0.288 62.937 63.200 0.042 0.000 0.859 273 S HN 0.533 nan 8.310 nan 0.000 0.453 274 N N 0.727 119.480 118.700 0.088 0.000 2.120 274 N HA -0.087 4.661 4.740 0.014 0.000 0.188 274 N C 1.470 177.041 175.510 0.102 0.000 1.024 274 N CA 1.209 54.309 53.050 0.084 0.000 0.852 274 N CB -0.547 37.992 38.487 0.088 0.000 1.003 274 N HN 0.517 nan 8.380 nan 0.000 0.424 275 Y N 1.231 121.560 120.300 0.048 0.000 2.133 275 Y HA -0.108 4.452 4.550 0.017 0.000 0.287 275 Y C 2.185 178.128 175.900 0.073 0.000 1.134 275 Y CA 1.150 59.287 58.100 0.061 0.000 1.133 275 Y CB -0.502 37.995 38.460 0.063 0.000 0.987 275 Y HN -0.180 nan 8.280 nan 0.000 0.502 276 V N -0.163 119.780 119.914 0.047 0.000 2.392 276 V HA -0.351 3.777 4.120 0.014 0.000 0.249 276 V C 2.217 178.291 176.094 -0.033 0.000 1.059 276 V CA 2.471 64.767 62.300 -0.006 0.000 1.051 276 V CB -1.096 30.779 31.823 0.087 0.000 0.658 276 V HN 0.525 nan 8.190 nan 0.000 0.455 277 T N 0.169 114.717 114.554 -0.010 0.000 2.732 277 T HA -0.076 4.282 4.350 0.014 0.000 0.261 277 T C 2.101 176.808 174.700 0.011 0.000 1.040 277 T CA 1.458 63.568 62.100 0.016 0.000 1.145 277 T CB -0.441 68.436 68.868 0.016 0.000 0.866 277 T HN 0.558 nan 8.240 nan 0.000 0.427 278 A N 1.566 124.357 122.820 -0.049 0.000 1.883 278 A HA -0.120 4.209 4.320 0.014 0.000 0.217 278 A C 2.269 179.784 177.584 -0.115 0.000 1.186 278 A CA 2.040 54.040 52.037 -0.061 0.000 0.624 278 A CB -0.718 18.249 19.000 -0.055 0.000 0.822 278 A HN 0.413 nan 8.150 nan 0.000 0.444 279 M N -1.031 118.405 119.600 -0.273 0.000 2.229 279 M HA -0.124 4.365 4.480 0.014 0.000 0.264 279 M C 1.933 178.152 176.300 -0.135 0.000 1.063 279 M CA 1.976 57.104 55.300 -0.287 0.000 1.114 279 M CB -0.753 31.521 32.600 -0.544 0.000 1.387 279 M HN 0.632 nan 8.290 nan 0.000 0.420 280 H N 0.210 119.233 119.070 -0.077 0.000 2.293 280 H HA -0.104 4.460 4.556 0.012 0.000 0.300 280 H C 1.820 177.199 175.328 0.085 0.000 1.082 280 H CA 1.859 57.969 56.048 0.104 0.000 1.308 280 H CB 0.190 30.038 29.762 0.144 0.000 1.375 280 H HN 0.270 nan 8.280 nan 0.000 0.495 281 R N 0.709 121.270 120.500 0.102 0.000 2.096 281 R HA -0.087 4.261 4.340 0.014 0.000 0.235 281 R C 2.112 178.367 176.300 -0.075 0.000 1.127 281 R CA 0.492 56.621 56.100 0.049 0.000 0.968 281 R CB -0.557 29.784 30.300 0.067 0.000 0.861 281 R HN 0.427 nan 8.270 nan 0.000 0.440 282 E N 0.837 120.965 120.200 -0.120 0.000 2.265 282 E HA -0.086 4.273 4.350 0.014 0.000 0.196 282 E C 1.713 178.040 176.600 -0.455 0.000 0.996 282 E CA 0.764 57.064 56.400 -0.167 0.000 0.832 282 E CB 0.342 29.984 29.700 -0.097 0.000 0.756 282 E HN 0.111 nan 8.360 nan 0.000 0.491 283 V N -0.594 118.963 119.914 -0.594 0.000 2.743 283 V HA 0.057 4.186 4.120 0.014 0.000 0.237 283 V C 0.760 176.412 176.094 -0.737 0.000 1.113 283 V CA 0.577 62.289 62.300 -0.980 0.000 1.141 283 V CB -0.028 31.159 31.823 -1.060 0.000 0.873 283 V HN -0.057 nan 8.190 nan 0.000 0.486 284 F N 0.000 119.780 119.950 -0.283 0.000 2.286 284 F HA 0.000 4.534 4.527 0.011 0.000 0.279 284 F CA 0.000 57.884 58.000 -0.193 0.000 1.383 284 F CB 0.000 38.795 39.000 -0.341 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574